2
_CO
 C                  0.00000000    0.00000000   -0.65721400
 O                  0.00000000    0.00000000    0.49291000
12
_benzene
 C                  1.01861200   -0.96685800    0.00000300
 C                  1.34668900    0.39867100   -0.00001500
 C                  0.32806700    1.36541500    0.00000600
 C                 -1.01862700    0.96684200   -0.00000600
 C                 -1.34669500   -0.39865000   -0.00000100
 C                 -0.32804600   -1.36542100    0.00000600
 H                  1.81288300   -1.72085300   -0.00002300
 H                  2.39677600    0.70966300    0.00004000
 H                  0.58385800    2.43030600   -0.00000200
 H                 -1.81284300    1.72089500    0.00003100
 H                 -2.39676000   -0.70971700   -0.00003500
 H                 -0.58391400   -2.43029300    0.00002400
12
_fluorobenzene
 C                  0.93751300    0.00000500   -0.00002600
 C                  0.26155500    1.22523400    0.00004300
 C                 -1.14216800    1.21526500   -0.00004200
 C                 -1.84652700   -0.00000100   -0.00000400
 C                 -1.14216000   -1.21527100    0.00005900
 C                  0.26155600   -1.22523200   -0.00005200
 F                  2.29636400   -0.00000100    0.00001300
 H                  0.83308900    2.15718000    0.00006500
 H                 -1.68571000    2.16554800   -0.00004800
 H                 -2.94067200   -0.00001000   -0.00000800
 H                 -1.68571000   -2.16554900    0.00007600
 H                  0.83310800   -2.15716600   -0.00007700
12
_1,2-difluorobenzene
 C                  0.53856400    0.70277100   -0.00000400
 C                  0.53856500   -0.70276400   -0.00001400
 C                 -0.66593000   -1.40992000   -0.00000500
 C                 -1.87980100   -0.70168800    0.00000600
 C                 -1.87980500    0.70167600   -0.00000400
 C                 -0.66593900    1.40991700    0.00000600
 F                  1.72245600    1.35740200   -0.00000100
 F                  1.72247200   -1.35739400    0.00000900
 H                 -0.63474300   -2.50287400    0.00000000
 H                 -2.82438500   -1.25326000    0.00000500
 H                 -2.82439200    1.25324300    0.00000500
 H                 -0.63476100    2.50287100    0.00001100
12
_1,3,5-trifluorobenzene
 C                  0.01264000    1.37764400   -0.00000100
 C                 -1.22356300    0.72142900    0.00000200
 C                 -1.19952600   -0.67787400   -0.00000800
 C                 -0.01304300   -1.42029900   -0.00000100
 C                  1.18683600   -0.69982900    0.00001100
 C                  1.23657600    0.69876100   -0.00000600
 F                  0.02501400    2.73093900    0.00000000
 H                 -2.16325600    1.27533600    0.00002400
 F                 -2.37773600   -1.34378500   -0.00000100
 H                 -0.02293900   -2.51104700    0.00000700
 F                  2.35277600   -1.38701700   -0.00000100
 H                  2.18619100    1.23547500   -0.00001300
72
_1
 Ir                 0.00000300   -0.35794600   -0.08129800
 P                  2.31008500   -0.03448100   -0.05265700
 P                 -2.31007800   -0.03448200   -0.05265700
 C                  0.00000300    1.70159600   -0.50569300
 C                  2.33095400    1.21977900    2.42730700
 H                  2.58413300    2.19611300    1.98244600
 H                  2.64266000    1.24294900    3.48823600
 H                  1.23539700    1.10158900    2.38539600
 C                  4.56656700    0.25720500    1.77062300
 H                  5.12893700   -0.62688200    1.42734600
 H                  4.87244500    0.45003300    2.81601600
 H                  4.88603300    1.12690700    1.17118500
 C                 -4.76076200   -0.51029400   -1.55521400
 H                 -5.41483900   -0.45166300   -0.67265400
 H                 -5.26630400   -1.15468200   -2.29873200
 H                 -4.68967300    0.49775600   -1.99661200
 C                  4.76078200   -0.51033100   -1.55518700
 H                  4.68971900    0.49772800   -1.99656800
 H                  5.26631500   -1.15471900   -2.29871100
 H                  5.41485500   -0.45172800   -0.67262100
 C                 -3.37434500   -1.11381100   -1.23489500
 C                 -1.21349600    2.44833300   -0.62190800
 C                  2.67449500   -1.25698100    2.49160800
 H                  1.58388400   -1.41428200    2.49618200
 H                  3.01774800   -1.16504000    3.53913600
 H                  3.14880900   -2.15465700    2.06500800
 C                 -2.53289300    1.70358500   -0.70588000
 H                 -2.83062500    1.61114400   -1.76721300
 H                 -3.36051400    2.23334000   -0.19999200
 C                  3.37434900   -1.11382300   -1.23488800
 C                  1.21350300    2.44833300   -0.62191800
 C                  3.04022400    0.03512600    1.72580300
 C                  3.54950100   -2.53492600   -0.65550200
 H                  4.20992600   -2.54575600    0.22743600
 H                  4.01771100   -3.18114000   -1.42123600
 H                  2.58602800   -2.99204500   -0.37746800
 C                 -2.67441000   -1.25695300    2.49163000
 H                 -3.14864600   -2.15467500    2.06503800
 H                 -3.01768500   -1.16502100    3.53915200
 H                 -1.58378700   -1.41416500    2.49621900
 C                  0.00000300    4.55894500   -0.76630700
 H                  0.00000300    5.65206500   -0.83900100
 C                 -4.56659600    0.25707000    1.77059500
 H                 -4.88611700    1.12677500    1.17119000
 H                 -4.87251100    0.44982800    2.81599000
 H                 -5.12889100   -0.62704400    1.42726600
 C                  2.53289900    1.70358300   -0.70589200
 H                  3.36052100    2.23334200   -0.20001100
 H                  2.83062500    1.61113900   -1.76722700
 C                 -2.55484700   -1.20930600   -2.54554300
 H                 -2.41705100   -0.22397500   -3.02342400
 H                 -3.09258800   -1.85700600   -3.26336900
 H                 -1.55347500   -1.63109600   -2.35885300
 C                 -2.33106700    1.21983500    2.42728300
 H                 -1.23550100    1.10171200    2.38542600
 H                 -2.64281900    1.24302600    3.48819900
 H                 -2.58428700    2.19613700    1.98237700
 C                 -3.54953000   -2.53490500   -0.65549400
 H                 -2.58606200   -2.99206800   -0.37751200
 H                 -4.01780900   -3.18110100   -1.42120000
 H                 -4.20990500   -2.54570200    0.22748200
 C                  1.21057700    3.85233900   -0.73191800
 H                  2.16021500    4.39762300   -0.79899000
 C                 -3.04023400    0.03511000    1.72579700
 C                 -1.21057100    3.85234000   -0.73190700
 H                 -2.16021000    4.39762400   -0.79897100
 O                  0.00000400   -3.37483800    0.44212100
 C                  0.00000500   -2.20510700    0.26004400
 C                  2.55486200   -1.20929500   -2.54554500
 H                  1.55347600   -1.63105400   -2.35886400
 H                  3.09259000   -1.85701600   -3.26336300
 H                  2.41710100   -0.22396200   -3.02343300
70
_1'
 Ir                -0.00000200   -0.38148500   -0.06200700
 P                  2.29633100   -0.18541700   -0.01728400
 P                 -2.29633500   -0.18541600   -0.01728600
 C                  0.00000100    1.53242900   -0.53381800
 C                  2.35578100    1.11004800    2.43435500
 H                  2.67165600    2.06855200    1.99048800
 H                  2.63236300    1.12802700    3.50531600
 H                  1.25732600    1.04327600    2.35227300
 C                  4.56077700    0.04618200    1.83182400
 H                  5.09174500   -0.86580300    1.51108500
 H                  4.86008100    0.24390700    2.87853200
 H                  4.92385900    0.89172100    1.22209700
 C                 -4.76416200   -0.78602400   -1.47198800
 H                 -5.40678500   -0.75878500   -0.57939900
 H                 -5.25100100   -1.45109300   -2.21035500
 H                 -4.74707400    0.22588100   -1.91095100
 C                  4.76414700   -0.78598700   -1.47201300
 H                  4.74703100    0.22590600   -1.91100300
 H                  5.25099800   -1.45106200   -2.21036600
 H                  5.40677500   -0.75870900   -0.57942900
 C                 -3.34373600   -1.31460300   -1.17394800
 C                 -1.22428900    2.26752900   -0.68702200
 C                  2.58621800   -1.37726200    2.53112800
 H                  1.48851300   -1.49016100    2.48445700
 H                  2.88020100   -1.28462900    3.59377800
 H                  3.04722400   -2.29804500    2.13900600
 C                 -2.55221300    1.53021700   -0.71180000
 H                 -2.89320000    1.41058200   -1.75698900
 H                 -3.35188800    2.08221600   -0.18562800
 C                  3.34373600   -1.31459300   -1.17394700
 C                  1.22429000    2.26753100   -0.68700600
 C                  3.02871800   -0.11118800    1.76123800
 C                  3.42652200   -2.73713700   -0.57940500
 H                  4.07112600   -2.78039700    0.31420600
 H                  3.85820800   -3.42605200   -1.32938600
 H                  2.42859800   -3.12378500   -0.30696300
 C                 -2.58624200   -1.37725300    2.53113600
 H                 -3.04729200   -2.29802400    2.13903900
 H                 -2.88019000   -1.28459700    3.59379400
 H                 -1.48854200   -1.49019000    2.48443300
 C                  0.00000200    4.37109200   -0.94214700
 H                  0.00000300    5.45824400   -1.07205800
 C                 -4.56077100    0.04622200    1.83184200
 H                 -4.92384600    0.89173900    1.22208000
 H                 -4.86005800    0.24400100    2.87854600
 H                 -5.09175900   -0.86576900    1.51115400
 C                  2.55221300    1.53022200   -0.71177300
 H                  3.35187800    2.08221700   -0.18558300
 H                  2.89321800    1.41059700   -1.75695600
 C                 -2.54875300   -1.38441700   -2.50125100
 H                 -2.46665600   -0.39907600   -2.99113400
 H                 -3.06830100   -2.06458400   -3.20282400
 H                 -1.52224600   -1.75204800   -2.33197700
 C                 -2.35575200    1.11004600    2.43437000
 H                 -1.25729900    1.04326600    2.35225900
 H                 -2.63230600    1.12800600    3.50533900
 H                 -2.67163000    2.06856100    1.99053100
 C                 -3.42648500   -2.73715600   -0.57942500
 H                 -2.42855500   -3.12376800   -0.30695700
 H                 -3.85812100   -3.42607700   -1.32943100
 H                 -4.07111700   -2.78045300    0.31416400
 C                  1.20761900    3.66194200   -0.86875700
 H                  2.16139300    4.19705100   -0.96153400
 C                 -3.02871600   -0.11117300    1.76124500
 C                 -1.20761800    3.66194300   -0.86877700
 H                 -2.16139200    4.19705200   -0.96156700
 C                  2.54873600   -1.38444300   -2.50123800
 H                  1.52224000   -1.75209700   -2.33194700
 H                  3.06829100   -2.06460600   -3.20281000
 H                  2.46661000   -0.39911100   -2.99113200
82
_2'
 Ir                -0.00204400    0.03095100    0.03544400
 P                  2.29661000   -0.36005400    0.18695100
 P                 -2.32689500   -0.27551900   -0.05990100
 C                 -0.04065200   -2.07934500   -0.07697300
 C                 -2.47451600   -2.00256700   -0.78522100
 H                 -3.39160400   -2.51809500   -0.44439200
 H                 -2.58796500   -1.86766700   -1.87820400
 C                  0.37497000    2.81076400   -1.26824900
 H                  0.57931700    2.20922500   -2.16680800
 C                  2.70432900    0.31618900    2.87036300
 H                  1.66256200    0.67681000    2.86927500
 H                  3.26046700    0.88921900    3.63482600
 H                  2.70919700   -0.73969300    3.18762900
 C                 -0.04209900   -4.92973900   -0.38708900
 H                 -0.04170000   -6.01816800   -0.51117000
 C                  0.43097700    4.21044900   -1.40481000
 H                  0.67094400    4.65321600   -2.37967100
 C                  0.06813100    2.15384300   -0.04106800
 C                  0.18388300    5.03839400   -0.29855800
 H                  0.22662100    6.12884800   -0.39458500
 C                  4.82122000   -0.00389800    1.53276000
 H                  4.85545200   -1.09341800    1.70524700
 H                  5.37394100    0.47912000    2.36031000
 H                  5.37024500    0.21630000    0.60236600
 C                 -4.69935900    0.10779300   -1.71998200
 H                 -4.53161400   -0.86744900   -2.20664200
 H                 -5.19470700    0.76002900   -2.46376300
 H                 -5.40679500   -0.03986800   -0.89124600
 C                 -2.48262400    0.96495200   -2.52817200
 H                 -1.58006200    1.54716800   -2.28645800
 H                 -3.04895500    1.51709200   -3.30155800
 H                 -2.17618800    0.00104300   -2.97284000
 C                 -1.21012000   -4.19152200   -0.62881000
 H                 -2.12419500   -4.71095500   -0.94386400
 C                 -3.18001300   -0.41657400    1.66452900
 C                  2.35705200   -2.15956400    0.71797700
 H                  3.29888900   -2.65923000    0.43417200
 H                  2.32877600   -2.14898900    1.82321200
 C                  3.37825300    0.54476500    1.49403600
 C                 -0.17143400    3.03521700    1.05090700
 H                 -0.40340300    2.61486200    2.03772200
 C                  1.12492700   -4.26448300    0.02179800
 H                  2.03503800   -4.84181000    0.22842200
 C                 -3.37848400    0.78050600   -1.27887700
 C                  3.39386400    2.07044600    1.24241900
 H                  3.94654800    2.34728300    0.33342800
 H                  3.89792700    2.56201400    2.09569700
 H                  2.37376300    2.47904900    1.16351100
 C                 -1.21180700   -2.79013100   -0.48120600
 C                 -0.11753800    4.43684600    0.93404800
 H                 -0.31259000    5.06264900    1.81416400
 C                  1.12308200   -2.86695000    0.18877900
 C                 -2.54950000   -1.63069100    2.38933200
 H                 -2.77302500   -2.58676900    1.88853800
 H                 -2.96371200   -1.68247400    3.41370600
 H                 -1.45411500   -1.53906400    2.46039400
 C                  3.64393900    1.04251200   -1.93318800
 H                  2.88831800    1.82660700   -1.75952600
 H                  3.90295400    1.05301100   -3.00887800
 H                  4.55886600    1.30623400   -1.37759700
 C                  3.12319900   -0.36321700   -1.56172400
 C                  1.98863400   -0.74482400   -2.54620700
 H                  1.57198800   -1.74162700   -2.33357500
 H                  2.38413800   -0.74233300   -3.58005000
 H                  1.15836000   -0.01281200   -2.50934200
 C                  4.26516400   -1.39239200   -1.71023600
 H                  5.08220200   -1.23080600   -0.98877500
 H                  4.69739800   -1.30113700   -2.72445500
 H                  3.90594200   -2.42909200   -1.60280300
 C                 -2.88569300    0.85073800    2.49710800
 H                 -1.80232100    0.98613200    2.64261300
 H                 -3.35434700    0.74511800    3.49354500
 H                 -3.27878000    1.76917500    2.03511700
 C                 -4.70637400   -0.62953500    1.57756100
 H                 -5.23095400    0.26060000    1.19473100
 H                 -5.09778800   -0.82791500    2.59297900
 H                 -4.97918600   -1.49356300    0.94810000
 C                 -3.67015300    2.17005200   -0.67126200
 H                 -4.39945500    2.11398900    0.15418200
 H                 -4.10787900    2.82223900   -1.44991400
 H                 -2.75209600    2.65506500   -0.30152500
 H                 -0.10232100    0.15303300    1.56886100
82
_3a'
 Ir                -0.02934500   -0.01492500    0.09492900
 P                  2.27591700   -0.44667700    0.21678700
 P                 -2.35208100   -0.28765300   -0.07265100
 C                 -0.09263100   -2.11739400   -0.01034100
 C                 -2.50530700   -2.01961200   -0.78153900
 H                 -3.43952800   -2.51396700   -0.45706700
 H                 -2.58506500   -1.90290700   -1.87924200
 C                  0.40218600    2.85946400   -0.96126900
 C                  2.73094200    0.40951600    2.83586000
 H                  1.70240600    0.80487700    2.80961900
 H                  3.31060800    1.01807200    3.55418100
 H                  2.70284100   -0.61989500    3.23042000
 C                 -0.13787200   -4.97526600   -0.21743600
 H                 -0.15411600   -6.06724400   -0.30236900
 C                  0.51231200    4.24954500   -1.04699000
 H                  0.78252500    4.72009200   -1.99776300
 C                  0.06145200    2.10870700    0.17612000
 C                  0.27056300    5.00414900    0.11312300
 H                  0.34622700    6.09603900    0.08457100
 C                  4.82570600   -0.09302800    1.51903800
 H                  4.81648600   -1.16481800    1.78146900
 H                  5.40507500    0.43342200    2.30066300
 H                  5.37473300    0.02687500    0.57048700
 C                 -4.65045900    0.21370400   -1.80828800
 H                 -4.56555600   -0.81652500   -2.19333600
 H                 -5.04145900    0.83688800   -2.63434300
 H                 -5.40534600    0.22046000   -1.00879100
 C                 -2.36055300    0.84577700   -2.60176900
 H                 -1.37773200    1.28435500   -2.37331100
 H                 -2.83769400    1.47725900   -3.37461300
 H                 -2.20209100   -0.15013800   -3.05175000
 C                 -1.28322700   -4.22528300   -0.52275900
 H                 -2.19711200   -4.73894500   -0.84740700
 C                 -3.28961900   -0.39096200    1.60751700
 C                  2.27466600   -2.20646200    0.86588000
 H                  3.21285800   -2.74464300    0.65126700
 H                  2.19978300   -2.12234900    1.96578200
 C                  3.40584100    0.50876500    1.44487600
 C                 -0.16571200    2.92839700    1.31825300
 H                 -0.42438100    2.44602700    2.26865100
 C                  1.02677400   -4.31630400    0.20769100
 H                  1.91857300   -4.90072200    0.46713100
 C                 -3.28701800    0.79111300   -1.36130200
 C                  3.48208300    2.01011400    1.07841500
 H                  4.04632600    2.19387600    0.15337300
 H                  4.00495600    2.54396100    1.89396900
 H                  2.47991800    2.45319900    0.96869800
 C                 -1.26472500   -2.81980000   -0.42293900
 C                 -0.06693200    4.33280400    1.29941000
 H                 -0.25374300    4.90346200    2.21656900
 C                  1.04574400   -2.91386800    0.32528100
 C                 -2.75888200   -1.64068400    2.35238100
 H                 -3.04627300   -2.58305700    1.85811400
 H                 -3.18958500   -1.65133100    3.37098500
 H                 -1.66094700   -1.63158000    2.44005800
 C                  3.70525600    0.73170400   -1.99561800
 H                  2.99306300    1.56546100   -1.90542100
 H                  3.98193700    0.64314200   -3.06312800
 H                  4.62595100    0.97797700   -1.44197900
 C                  3.08178700   -0.60457900   -1.53925400
 C                  1.92217600   -0.95434000   -2.50579700
 H                  1.43339600   -1.90475400   -2.24181400
 H                  2.32440400   -1.04040400   -3.53358200
 H                  1.16127900   -0.15371500   -2.51357000
 C                  4.14519400   -1.72241700   -1.61647400
 H                  4.96977000   -1.58278400   -0.89816700
 H                  4.58700300   -1.72098700   -2.63056500
 H                  3.70625500   -2.72037000   -1.45527600
 C                 -2.96332000    0.85570200    2.45816000
 H                 -1.88595700    0.91074700    2.67883700
 H                 -3.50691300    0.78993700    3.41940700
 H                 -3.25392000    1.79828700    1.96866500
 C                 -4.81960100   -0.51940700    1.45243600
 H                 -5.27508000    0.40551300    1.06374500
 H                 -5.26469800   -0.71178100    2.44658600
 H                 -5.11036200   -1.35655200    0.79530900
 C                 -3.46943500    2.22346200   -0.81314000
 H                 -4.18872000    2.25698200    0.02252900
 H                 -3.87082500    2.87072600   -1.61515600
 H                 -2.51260200    2.65502200   -0.47467300
 H                 -0.12840800   -0.10883000    1.63118700
 F                  0.66993500    2.15763600   -2.14307500
82
_3a' - anti rotamer
 Ir                -0.00194600   -0.03400700    0.00594300
 P                 -2.29461400   -0.46610000   -0.12098000
 P                  2.34067800   -0.27522400    0.09845400
 C                  0.08960900   -2.13431700   -0.06788700
 C                  2.52545400   -2.06733300    0.63414000
 H                  3.45354600   -2.52304000    0.24338300
 H                  2.63613200   -2.05070500    1.73536500
 C                 -0.37481400    2.74794300    1.42337600
 C                 -2.73048800    0.53241300   -2.68115100
 H                 -1.78524100    1.09318100   -2.61642400
 H                 -3.38448800    1.04754000   -3.40924700
 H                 -2.51805100   -0.47032300   -3.08897800
 C                  0.18042200   -5.00357500   -0.06939600
 H                  0.21529200   -6.09844300   -0.06862100
 C                 -0.49157100    4.14447300    1.56169800
 H                 -0.65843400    4.58232500    2.55261800
 C                 -0.15570200    2.08601500    0.17987000
 C                 -0.39529600    4.97161200    0.43241700
 H                 -0.47932600    6.05969000    0.52066200
 C                 -4.82462100   -0.20937400   -1.47614300
 H                 -4.72611400   -1.25237500   -1.82141000
 H                 -5.42079400    0.33289800   -2.23374900
 H                 -5.40939400   -0.20723300   -0.54105900
 C                  4.64367500    0.00572600    1.88194300
 H                  4.51956800   -1.03957100    2.21014900
 H                  5.06887100    0.56628500    2.73581800
 H                  5.39052200    0.02416500    1.07475100
 C                  2.35890600    0.64232000    2.70569700
 H                  1.42054300    1.17391400    2.48538900
 H                  2.84978500    1.15500400    3.55412100
 H                  2.11768200   -0.38324200    3.03696700
 C                  1.32836600   -4.25865200    0.23729400
 H                  2.26334600   -4.77851400    0.48226300
 C                  3.26620000   -0.20572100   -1.58857900
 C                 -2.33384000   -2.21384400   -0.79346200
 H                 -3.24399700   -2.76281000   -0.49809100
 H                 -2.37448500   -2.11215500   -1.89447900
 C                 -3.45838200    0.49346700   -1.31290300
 C                 -0.09458900    2.98437600   -0.90183900
 C                 -1.01332800   -4.33350100   -0.37822700
 H                 -1.91208000   -4.91164300   -0.62757100
 C                  3.30380200    0.66288000    1.47982700
 C                 -3.67332600    1.95627500   -0.86009800
 H                 -4.36830100    2.03584700   -0.01151000
 H                 -4.11636100    2.52321900   -1.69978800
 H                 -2.72713000    2.44659900   -0.58354800
 C                  1.28517000   -2.85043200    0.24577500
 C                 -0.19621400    4.37845300   -0.82465500
 H                 -0.12636100    4.97662200   -1.73885600
 C                 -1.05699200   -2.92637800   -0.38968200
 C                  2.62725100   -1.29257700   -2.48769900
 H                  2.75738000   -2.30997700   -2.08376900
 H                  3.11334800   -1.25697600   -3.48043300
 H                  1.54781200   -1.12387900   -2.62555200
 C                 -3.51670800    0.74796600    2.18145500
 H                 -2.80486000    1.56512400    1.97755300
 H                 -3.66120000    0.68721800    3.27660000
 H                 -4.49017700    1.01387200    1.73986900
 C                 -3.00710500   -0.61734100    1.66969900
 C                 -1.79885300   -1.04916100    2.53964700
 H                 -1.39067100   -2.02527100    2.23469300
 H                 -2.11187900   -1.11060100    3.59976800
 H                 -0.97781900   -0.30514100    2.48282300
 C                 -4.12354300   -1.67259300    1.81581700
 H                 -4.99547000   -1.45791400    1.17667900
 H                 -4.47744800   -1.67903700    2.86388800
 H                 -3.76612500   -2.68999600    1.58722200
 C                  3.06198800    1.17082800   -2.25879400
 H                  1.99802700    1.42813100   -2.35919100
 H                  3.50841100    1.14260700   -3.27057300
 H                  3.55678300    1.98397800   -1.70430400
 C                  4.77974000   -0.48786800   -1.46612300
 H                  5.31380100    0.33588700   -0.96574900
 H                  5.20659000   -0.58208300   -2.48211300
 H                  5.00311100   -1.42598100   -0.93018000
 C                  3.54065800    2.13077400    1.06474500
 H                  4.31247100    2.21738700    0.28218200
 H                  3.89773700    2.70403100    1.94075400
 H                  2.61435800    2.60606900    0.70389900
 H                  0.07415600    0.16919400   -1.51951600
 F                  0.05963400    2.47608400   -2.18665000
 H                 -0.46612100    2.14261900    2.33684700
82
_3a' - meta fluoride
 Ir                -0.03282700   -0.08725200    0.09598700
 P                  2.21980100   -0.68824100    0.20910600
 P                 -2.37528300   -0.17061800   -0.07284700
 C                 -0.25707600   -2.16667900   -0.18246700
 C                 -2.65299500   -1.81877700   -0.93347500
 H                 -3.62252400   -2.27224000   -0.65591300
 H                 -2.72011400   -1.59697900   -2.01568300
 C                  0.64626800    2.76390200   -0.89438100
 C                  2.64422100   -0.14551700    2.91135700
 H                  1.69297900    0.41134100    2.90640900
 H                  3.27717400    0.26974300    3.71715700
 H                  2.43462400   -1.19689600    3.17015600
 C                 -0.51239500   -4.98019500   -0.66970000
 H                 -0.60956100   -6.05470200   -0.85934100
 C                  0.84135600    4.14989100   -0.84326800
 C                  0.22670800    2.01906600    0.24519200
 C                  0.64638200    4.89406100    0.32348200
 H                  0.81074300    5.97485900    0.32528700
 C                  4.73188900   -0.74187300    1.61460800
 H                  4.59766700   -1.82466500    1.77827500
 H                  5.33943200   -0.35363700    2.45351400
 H                  5.32115300   -0.60058000    0.69326700
 C                 -4.62192600    0.59464300   -1.77514600
 H                 -4.55069900   -0.36993600   -2.30484500
 H                 -5.00126200    1.33732300   -2.50193400
 H                 -5.37853200    0.49560200   -0.98314100
 C                 -2.29135300    1.24420700   -2.44980000
 H                 -1.34007200    1.70274100   -2.13743700
 H                 -2.75939700    1.91350800   -3.19589500
 H                 -2.07629300    0.28770300   -2.95849000
 C                 -1.60091800   -4.12277100   -0.88829800
 H                 -2.55088000   -4.53443700   -1.25241000
 C                 -3.31057400   -0.35604200    1.60183000
 C                  2.10734200   -2.51362900    0.63550700
 H                  3.00305700   -3.08157500    0.33257300
 H                  2.06461100   -2.56189500    1.73977800
 C                  3.38937900    0.01895600    1.56281800
 C                  0.03915700    2.79487400    1.42537800
 H                 -0.27130900    2.29622900    2.35099600
 C                  0.70107700   -4.45199100   -0.20080500
 H                  1.54952500   -5.12248900   -0.01413500
 C                 -3.25194500    1.07776900   -1.24627800
 C                  3.64121700    1.53192600    1.36607100
 H                  4.29285300    1.74709400    0.50754400
 H                  4.14850400    1.92306700    2.26783400
 H                  2.69817500    2.08534200    1.23841300
 C                 -1.47735900   -2.73882400   -0.65393900
 C                  0.24022400    4.18650300    1.46741800
 H                  0.07990400    4.73290500    2.40499800
 C                  0.82374300   -3.07268700    0.05163100
 C                 -2.83822000   -1.68562800    2.23731600
 H                 -3.16279300   -2.56781800    1.66200700
 H                 -3.27243700   -1.76697100    3.25127600
 H                 -1.74115200   -1.72909500    2.32207500
 C                  3.74685200    0.67008900   -1.82578800
 H                  3.11870700    1.54132400   -1.57881500
 H                  3.99454600    0.72589600   -2.90238400
 H                  4.69448500    0.75093200   -1.26935600
 C                  3.02817000   -0.66833400   -1.55049500
 C                  1.84763400   -0.80698700   -2.54615100
 H                  1.29537600   -1.74937900   -2.40866800
 H                  2.23710100   -0.77565700   -3.58192300
 H                  1.12814200    0.02924000   -2.44327200
 C                  4.00903000   -1.83638900   -1.78862400
 H                  4.83855400   -1.84840600   -1.06288600
 H                  4.45335700   -1.73086600   -2.79603600
 H                  3.50231900   -2.81461900   -1.75661800
 C                 -2.91892700    0.80302500    2.54379400
 H                 -1.83535400    0.80416200    2.73982100
 H                 -3.44241600    0.67663100    3.50997300
 H                 -3.18794900    1.79140100    2.14055400
 C                 -4.84537800   -0.39549000    1.44657800
 H                 -5.25362700    0.57352300    1.11788000
 H                 -5.29822200   -0.62688800    2.42881700
 H                 -5.18052500   -1.17447000    0.74074400
 C                 -3.40190700    2.44670200   -0.54724900
 H                 -4.16025100    2.42053300    0.25339500
 H                 -3.73367600    3.19852300   -1.28756900
 H                 -2.44501000    2.79075600   -0.12045000
 H                 -0.13860400   -0.14905200    1.63328000
 F                  1.24483100    4.79847600   -1.97752700
 H                  0.83804700    2.27503600   -1.85863100
82
_3a' - meta fluoride, anti rotamer
 Ir                 0.01917500   -0.09300100   -0.00608100
 P                  2.33231100   -0.34043200    0.17557500
 P                 -2.29362400   -0.52928700   -0.08539000
 C                  0.08877000   -2.20172900    0.05724300
 C                 -2.34568400   -2.31991700   -0.64944400
 H                 -3.23350500   -2.85152900   -0.25925200
 H                 -2.46578300   -2.29533300   -1.74942200
 C                  0.22936300    2.60060800   -1.51040800
 C                  2.67086000    0.56086000    2.79715500
 H                  1.61596100    0.87834500    2.75282200
 H                  3.19053300    1.21218100    3.52347600
 H                  2.70820400   -0.46653200    3.19591100
 C                  0.23196900   -5.06672800    0.01866600
 H                  0.28677600   -6.16065700    0.00077700
 C                  0.19640200    3.98689400   -1.74588100
 H                  0.41406800    4.37729800   -2.74751700
 C                 -0.04543200    2.01525900   -0.23832900
 C                 -0.10943700    4.88282900   -0.70880500
 H                 -0.14255300    5.96569700   -0.85501100
 C                  4.82034400    0.20574300    1.51807800
 H                  4.88377500   -0.86641900    1.77058400
 H                  5.34455500    0.76546700    2.31515400
 H                  5.37741400    0.37422100    0.58140300
 C                 -4.66633100   -0.39706100   -1.78136500
 H                 -4.46366500   -1.41762800   -2.14685100
 H                 -5.16993500    0.14800700   -2.60180700
 H                 -5.38046500   -0.46692800   -0.94813500
 C                 -2.47608100    0.45650800   -2.66496400
 H                 -1.59039600    1.08240900   -2.47462400
 H                 -3.05297700    0.92441900   -3.48452300
 H                 -2.14347900   -0.53343900   -3.02479100
 C                 -0.97126600   -4.41417200   -0.28722700
 H                 -1.85823400   -5.00611200   -0.54678000
 C                 -3.15613800   -0.56118900    1.63677900
 C                  2.49666800   -2.09243800    0.82930500
 H                  3.45613600   -2.56126800    0.55192900
 H                  2.50073000   -2.00855800    1.93219800
 C                  3.36240600    0.70511800    1.41806400
 C                 -0.34415700    2.94932900    0.79136200
 H                 -0.55969200    2.62002000    1.81336200
 C                  1.36419200   -4.30732000    0.35301500
 H                  2.30334200   -4.81522500    0.60657400
 C                 -3.37286800    0.36204200   -1.40580500
 C                  3.34072400    2.20594400    1.04672400
 H                  3.91269500    2.42660900    0.13441900
 H                  3.80461800    2.77899700    1.87125700
 H                  2.31334000    2.57704400    0.90877600
 C                 -1.04366900   -3.00708100   -0.27451800
 C                 -0.37261400    4.32863500    0.54777800
 C                  1.29221300   -2.90188700    0.38537400
 C                 -2.46920700   -1.67388500    2.46595400
 H                 -2.65906900   -2.68178900    2.06249300
 H                 -2.86979300   -1.64344800    3.49639100
 H                 -1.37766500   -1.53303200    2.50963300
 C                  3.60841200    0.98448000   -2.04111600
 H                  2.82512200    1.74791100   -1.90298100
 H                  3.85103000    0.93839400   -3.11961800
 H                  4.52013200    1.31681400   -1.51826200
 C                  3.15509500   -0.41638500   -1.57444000
 C                  2.03546300   -0.91783200   -2.52228500
 H                  1.67615400   -1.92206800   -2.24788100
 H                  2.42103500   -0.95425000   -3.55923900
 H                  1.16577400   -0.23153600   -2.51844600
 C                  4.34588100   -1.39520900   -1.66285800
 H                  5.15284900   -1.14748000   -0.95439400
 H                  4.77447000   -1.34636300   -2.68143000
 H                  4.03868400   -2.43962200   -1.48968700
 C                 -2.93701200    0.78713400    2.35818700
 H                 -1.86455500    0.98732900    2.50889600
 H                 -3.41929800    0.74640900    3.35271100
 H                 -3.36408500    1.64175900    1.81133700
 C                 -4.66824000   -0.86023900    1.55994000
 H                 -5.23306600   -0.03077800    1.10537000
 H                 -5.05779600   -0.99800900    2.58592000
 H                 -4.89035400   -1.78388700    0.99915600
 C                 -3.71446400    1.79456600   -0.93926400
 H                 -4.44705400    1.79811000   -0.11458900
 H                 -4.16902200    2.35132200   -1.78003000
 H                 -2.81406300    2.34393100   -0.61797100
 H                 -0.08309100    0.13284100    1.51575500
 F                 -0.67159300    5.16962700    1.58327000
 H                  0.48276800    1.94930400   -2.35848700
82
_3a' - para fluoride
 Ir                -0.01447800   -0.12241300    0.05236900
 P                  2.26738100   -0.61377100    0.18523600
 P                 -2.34734200   -0.32040200   -0.06236600
 C                 -0.14400700   -2.22510300   -0.07530500
 C                 -2.56628700   -2.03467200   -0.80103300
 H                 -3.50870400   -2.51046200   -0.47229300
 H                 -2.66231300   -1.88898500   -1.89420200
 C                  0.49588100    2.67895500   -1.19322700
 C                  2.73946900    0.04289500    2.86046900
 H                  1.71570400    0.45187400    2.87031900
 H                  3.33028600    0.58941800    3.61824000
 H                  2.69879500   -1.01206100    3.17813200
 C                 -0.27250200   -5.07088000   -0.39785900
 H                 -0.32094000   -6.15783900   -0.52513300
 C                  0.61664600    4.07797600   -1.30240800
 H                  0.88308200    4.56051200   -2.24852200
 C                  0.14853500    2.00369100    0.01226100
 C                  0.39076900    4.85921600   -0.16668600
 C                  4.82462400   -0.37991100    1.50183800
 H                  4.80898000   -1.46943200    1.67651300
 H                  5.40707400    0.07744200    2.32359900
 H                  5.37631600   -0.18696800    0.56686600
 C                 -4.67498200    0.22702600   -1.74813500
 H                 -4.58090800   -0.77401300   -2.20133500
 H                 -5.09722600    0.89529100   -2.52194200
 H                 -5.40928400    0.16640700   -0.93193700
 C                 -2.39421000    0.91215000   -2.53667200
 H                 -1.43708200    1.39178000   -2.27993400
 H                 -2.89344900    1.53746500   -3.30046800
 H                 -2.18963500   -0.06952000   -3.00028200
 C                 -1.40466000   -4.27953200   -0.64220100
 H                 -2.33982300   -4.75562600   -0.96373800
 C                 -3.23575000   -0.43089700    1.64521100
 C                  2.24780200   -2.41444300    0.71709700
 H                  3.16536900   -2.95605200    0.43100200
 H                  2.22149900   -2.40221200    1.82237400
 C                  3.40928200    0.23787700    1.47665900
 C                 -0.06181100    2.86704100    1.12397400
 H                 -0.32300400    2.43535700    2.09769400
 C                  0.92227500   -4.46016500    0.01589300
 H                  1.80526600   -5.07834500    0.22203700
 C                 -3.31205800    0.80005100   -1.29440700
 C                  3.49721100    1.76085800    1.22333300
 H                  4.06225900    2.01020500    0.31405400
 H                  4.02386500    2.22924200    2.07584500
 H                  2.49727300    2.21552800    1.14469700
 C                 -1.34364500   -2.88010800   -0.48897800
 C                  0.05239300    4.26920400    1.05417700
 H                 -0.11722100    4.90286400    1.93110500
 C                  0.98288900   -3.06458600    0.18832200
 C                 -2.69444000   -1.69078900    2.36406000
 H                 -2.97618300   -2.62534000    1.85200600
 H                 -3.12173100   -1.72413900    3.38373600
 H                 -1.59627500   -1.67411500    2.44747900
 C                  3.65949200    0.72273200   -1.94813800
 H                  2.95706300    1.54925300   -1.75073600
 H                  3.89590200    0.72930800   -3.02890600
 H                  4.59970000    0.92462800   -1.40938500
 C                  3.06102900   -0.65161900   -1.57837700
 C                  1.88781800   -0.95326100   -2.54555900
 H                  1.41438200   -1.92464000   -2.33442000
 H                  2.26396100   -0.96304300   -3.58671900
 H                  1.10503900   -0.17099000   -2.48819000
 C                  4.13522500   -1.74686600   -1.75343100
 H                  4.97374000   -1.63549300   -1.04731200
 H                  4.55246500   -1.67828300   -2.77563400
 H                  3.71627100   -2.76023500   -1.64044000
 C                 -2.88110200    0.80566200    2.50019000
 H                 -1.79651700    0.86294100    2.68253900
 H                 -3.38813500    0.72407000    3.47993400
 H                 -3.19466100    1.75336300    2.03589100
 C                 -4.77024500   -0.54746900    1.52702100
 H                 -5.22806700    0.38008100    1.14750100
 H                 -5.19337800   -0.73541600    2.53154400
 H                 -5.08331800   -1.38338300    0.87860200
 C                 -3.50404100    2.21055700   -0.69462300
 H                 -4.22535100    2.20906500    0.13985500
 H                 -3.90817200    2.88373200   -1.47358100
 H                 -2.55105600    2.63704100   -0.34015600
 H                 -0.10763400   -0.06893900    1.59043400
 F                  0.50403300    6.21744100   -0.25067900
 H                  0.68410400    2.09657300   -2.10691100
82
_3b'
 Ir                -0.05384100   -0.13251600    0.12573400
 P                  2.19673900   -0.77889200    0.23211100
 P                 -2.40070500   -0.17293600   -0.06490800
 C                 -0.31179700   -2.19816300   -0.16842100
 C                 -2.69642600   -1.80992700   -0.93461900
 H                 -3.67441200   -2.24969200   -0.66524400
 H                 -2.75085000   -1.58190500   -2.01588200
 C                  0.62706800    2.75693600   -0.69016700
 C                  2.62095000   -0.23138100    2.93673800
 H                  1.66022600    0.30873500    2.92024300
 H                  3.24375400    0.20747000    3.73793800
 H                  2.42890800   -1.28189000    3.21205000
 C                 -0.61720300   -5.00856000   -0.65099700
 H                 -0.73277400   -6.08110800   -0.84111500
 C                  0.86673500    4.13633500   -0.63301000
 C                  0.21732600    1.96827800    0.39284400
 C                  0.70457200    4.82523900    0.57192400
 H                  0.89313200    5.90155500    0.60786700
 C                  4.70549100   -0.84977900    1.64989500
 H                  4.56070900   -1.93400100    1.79428500
 H                  5.30105200   -0.47943700    2.50536900
 H                  5.31178700   -0.69794900    0.74162200
 C                 -4.63295500    0.65352700   -1.76043400
 H                 -4.61308700   -0.33662200   -2.24560600
 H                 -4.97213100    1.38121000   -2.52142500
 H                 -5.39404400    0.63175800   -0.96703900
 C                 -2.29113300    1.19172200   -2.47177900
 H                 -1.27899300    1.51932000   -2.19056600
 H                 -2.69974100    1.93477400   -3.18197400
 H                 -2.20792800    0.23553300   -3.01827400
 C                 -1.68559000   -4.13010100   -0.88236700
 H                 -2.63984700   -4.52244200   -1.25623900
 C                 -3.35755300   -0.34979500    1.59896700
 C                  2.03286500   -2.59217400    0.68387600
 H                  2.91819500   -3.18536900    0.40080600
 H                  1.97199100   -2.62493800    1.78745100
 C                  3.36912600   -0.07893000    1.58843700
 C                  0.06849400    2.70348900    1.60441200
 H                 -0.23399500    2.17048700    2.51322300
 C                  0.59916200   -4.50272700   -0.16626200
 H                  1.43238000   -5.18827700    0.03334400
 C                 -3.23954800    1.08952200   -1.25192100
 C                  3.63460200    1.43048300    1.38277200
 H                  4.25674000    1.63847800    0.50085500
 H                  4.17837200    1.81481900    2.26607400
 H                  2.69502500    1.99616700    1.28977400
 C                 -1.53845800   -2.74844900   -0.64819200
 C                  0.30140200    4.08740000    1.69817200
 H                  0.17176100    4.60122100    2.65756200
 C                  0.74587400   -3.12570600    0.08554000
 C                 -2.92760900   -1.69544200    2.23179000
 H                 -3.26457300   -2.56532000    1.64512200
 H                 -3.38147800   -1.77232200    3.23742900
 H                 -1.83404600   -1.76993600    2.33810700
 C                  3.76373200    0.50726600   -1.82202300
 H                  3.11777000    1.38309400   -1.65842700
 H                  4.05907100    0.50709300   -2.88792900
 H                  4.68576100    0.61914500   -1.22930000
 C                  3.03226500   -0.81722200   -1.51586700
 C                  1.87215500   -0.98056600   -2.53103700
 H                  1.30715600   -1.91183200   -2.37166300
 H                  2.29160300   -0.99822700   -3.55540100
 H                  1.17360600   -0.12657500   -2.47616800
 C                  4.01252500   -1.99729400   -1.69367600
 H                  4.82665600   -1.99310000   -0.95094900
 H                  4.47774300   -1.92294500   -2.69425500
 H                  3.49969400   -2.97166900   -1.64599000
 C                 -2.94527600    0.79360400    2.55037400
 H                 -1.86260100    0.76968500    2.74882000
 H                 -3.47492400    0.67328300    3.51392800
 H                 -3.19092800    1.79012300    2.15169200
 C                 -4.89161800   -0.35037700    1.43045100
 H                 -5.27357300    0.63174600    1.10948200
 H                 -5.35768100   -0.58092800    2.40665300
 H                 -5.23999700   -1.11325700    0.71347900
 C                 -3.33225600    2.47222500   -0.57182800
 H                 -4.07632200    2.48259500    0.24248000
 H                 -3.65225800    3.22439200   -1.31684400
 H                 -2.35878400    2.78983800   -0.16506500
 H                 -0.17232000   -0.30465200    1.65259400
 F                  0.82954600    2.15444700   -1.92856200
 F                  1.26355300    4.79737500   -1.75410500
82
_3b' - anti rotamer
 Ir                 0.01136900   -0.13972400    0.04187000
 P                 -2.26901000   -0.61756700   -0.12792400
 P                  2.36066300   -0.34923700    0.12399200
 C                  0.15177700   -2.22416800   -0.20097000
 C                  2.56602800   -2.16544200    0.56165600
 H                  3.51375400   -2.58201700    0.17405800
 H                  2.64140400   -2.20958800    1.66504400
 C                 -0.46038500    2.50532900    1.67361500
 C                 -2.80832900    0.60859300   -2.57299500
 H                 -1.84543400    1.13686700   -2.48992100
 H                 -3.47585900    1.21616200   -3.21150300
 H                 -2.64259100   -0.34745600   -3.09708100
 C                  0.29366400   -5.07862200   -0.43267500
 H                  0.34782900   -6.16930800   -0.51844100
 C                 -0.62853200    3.88122600    1.91156600
 H                 -0.82386700    4.24395900    2.92707600
 C                 -0.20352500    1.95343400    0.38363700
 C                 -0.55024200    4.79962600    0.85192500
 H                 -0.67081000    5.87693600    0.99349500
 C                 -4.84439300   -0.27103700   -1.35448500
 H                 -4.74950500   -1.27363400   -1.80497000
 H                 -5.48572100    0.33195000   -2.02404900
 H                 -5.37906300   -0.37206200   -0.39494900
 C                  4.66635100   -0.14103800    1.90562500
 H                  4.54665900   -1.19998400    2.18855800
 H                  5.09856500    0.38200500    2.77951600
 H                  5.40577800   -0.08605000    1.09322700
 C                  2.38476300    0.44703200    2.77494500
 H                  1.44209400    0.98377700    2.58770600
 H                  2.88087700    0.92172000    3.64225000
 H                  2.15062100   -0.59351300    3.06139400
 C                  1.41993900   -4.34400200   -0.03409600
 H                  2.35691700   -4.86773600    0.19401100
 C                  3.26891400   -0.16930800   -1.56522100
 C                 -2.24055100   -2.26919500   -1.01138400
 H                 -3.15172700   -2.86890700   -0.84685000
 H                 -2.21379400   -2.02428800   -2.08930700
 C                 -3.48040900    0.43481200   -1.18715500
 C                 -0.15790500    2.91510100   -0.63745800
 C                 -0.90282700   -4.40479600   -0.72454400
 H                 -1.78236100   -4.97470300   -1.04960600
 C                  3.32093900    0.52896200    1.54486800
 C                 -3.68983000    1.84925300   -0.59677500
 H                 -4.31612900    1.84551900    0.30642700
 H                 -4.20780100    2.47017100   -1.35110400
 H                 -2.73412100    2.33886000   -0.35530300
 C                  1.35169100   -2.94165000    0.08637900
 C                 -0.31350500    4.29482600   -0.42938600
 C                 -0.97070600   -3.00245700   -0.62409200
 C                  2.64303400   -1.21538400   -2.51987700
 H                  2.79958000   -2.25139900   -2.17742800
 H                  3.11680000   -1.11038400   -3.51361500
 H                  1.55856400   -1.06353800   -2.63541100
 C                 -3.66226000    0.21047200    2.25985400
 H                 -3.03260600    1.11422300    2.20673000
 H                 -3.85787500   -0.00307400    3.32759700
 H                 -4.63436800    0.43180700    1.79010000
 C                 -2.97858000   -1.02094200    1.62681800
 C                 -1.74718800   -1.39429500    2.49063700
 H                 -1.22977900   -2.28665900    2.10782800
 H                 -2.07157900   -1.59288900    3.53028200
 H                 -1.01531200   -0.56201300    2.52936400
 C                 -3.96072400   -2.21239700    1.62367500
 H                 -4.83010700   -2.04262400    0.96728700
 H                 -4.34556800   -2.36477000    2.64959900
 H                 -3.46895800   -3.14967100    1.31586000
 C                  3.02420100    1.23974900   -2.14777600
 H                  1.95377900    1.48545500   -2.19355300
 H                  3.43313300    1.27760800   -3.17483600
 H                  3.52728900    2.02741500   -1.56510600
 C                  4.78804600   -0.42767000   -1.47403500
 H                  5.31250800    0.36885400   -0.92192100
 H                  5.20755800   -0.44363600   -2.49732500
 H                  5.03217400   -1.39745500   -1.00788000
 C                  3.54835100    2.01593800    1.19745900
 H                  4.31087600    2.14355900    0.41143200
 H                  3.91198400    2.54848800    2.09600400
 H                  2.61682000    2.50436400    0.86870800
 H                  0.09665700    0.17191800   -1.46466000
 H                 -0.54163600    1.82670900    2.53359700
 F                  0.02108700    2.52972300   -1.95353100
 F                 -0.24027600    5.14118300   -1.49154900
82
_3b' - meta & para fluoride
 Ir                -0.13565500   -0.18732700    0.08853100
 P                  1.70345400   -1.61943600    0.21280300
 P                 -2.32958500    0.64261800   -0.07314300
 C                 -1.15573200   -2.01835100   -0.15279900
 C                 -3.22727400   -0.77509800   -0.91827700
 H                 -4.29675000   -0.81130800   -0.63987200
 H                 -3.20204800   -0.55486200   -2.00247800
 C                  1.59981900    2.17044000   -0.94132600
 C                  2.35485000   -1.26419900    2.90299900
 H                  1.65545300   -0.41196200    2.90077500
 H                  3.11017600   -1.08134300    3.68921600
 H                  1.79909900   -2.17254000    3.18924000
 C                 -2.48023800   -4.51739500   -0.61412100
 H                 -2.98566000   -5.47225700   -0.79503700
 C                  2.32013700    3.37050700   -0.92032800
 C                  0.92974600    1.65192700    0.20463800
 C                  2.41798700    4.12410300    0.25740700
 C                  4.04265000   -2.60151400    1.58142400
 H                  3.51574900   -3.55466300    1.75821100
 H                  4.76310800   -2.46525700    2.40982800
 H                  4.63084600   -2.69712300    0.65346700
 C                 -4.12395500    2.20922600   -1.76644200
 H                 -4.44326300    1.28884800   -2.28331700
 H                 -4.19262400    3.03458300   -2.49973700
 H                 -4.84754800    2.42130100   -0.96600400
 C                 -1.73352900    1.89078700   -2.46798900
 H                 -0.67599300    1.89623100   -2.16097000
 H                 -1.87759900    2.70902100   -3.19819700
 H                 -1.94741300    0.94333000   -2.99385700
 C                 -3.15065500   -3.30773800   -0.84893400
 H                 -4.18470700   -3.32316100   -1.21624200
 C                 -3.24487000    0.83579800    1.60977500
 C                  0.88954800   -3.24389600    0.68234600
 H                  1.49156800   -4.12418000    0.40043900
 H                  0.83310200   -3.24186300    1.78660700
 C                  3.08007200   -1.39444100    1.53967900
 C                  1.06091100    2.45140300    1.37492500
 H                  0.58485000    2.12518400    2.30654900
 C                 -1.15882800   -4.49597700   -0.13992200
 H                 -0.63769000   -5.44096800    0.05905900
 C                 -2.66759200    2.12342700   -1.25526000
 C                  3.87297500   -0.08606900    1.31826900
 H                  4.51546800   -0.12335100    0.42767100
 H                  4.53225700    0.07574500    2.19164100
 H                  3.20388600    0.78406100    1.23099400
 C                 -2.50134700   -2.07722500   -0.62558700
 C                  1.78483500    3.65929800    1.41185600
 H                  1.86704300    4.25111700    2.32984800
 C                 -0.51103400   -3.26947600    0.09943000
 C                 -3.30832100   -0.57117600    2.25333000
 H                 -3.95210500   -1.26556200    1.68933000
 H                 -3.72943100   -0.47370900    3.27140900
 H                 -2.30988500   -1.03003400    2.32908400
 C                  3.60884400   -1.00316600   -1.86253400
 H                  3.37458700    0.04870100   -1.63160200
 H                  3.84087900   -1.06795800   -2.94214300
 H                  4.52334400   -1.28749100   -1.31714800
 C                  2.42848200   -1.94900900   -1.55120900
 C                  1.27382200   -1.63117400   -2.53503700
 H                  0.40405200   -2.28845900   -2.38250500
 H                  1.63245500   -1.75632100   -3.57479000
 H                  0.93233900   -0.58185000   -2.43127200
 C                  2.87296500   -3.41179000   -1.76691100
 H                  3.64397100   -3.73037600   -1.04632800
 H                  3.30650300   -3.50919100   -2.77990800
 H                  2.02584200   -4.11408800   -1.70592900
 C                 -2.43134300    1.75927900    2.54297600
 H                 -1.42632500    1.34753500    2.72758000
 H                 -2.95194500    1.83812200    3.51571100
 H                 -2.31020000    2.77741800    2.14194100
 C                 -4.68245000    1.38168500    1.46961900
 H                 -4.69931900    2.43510800    1.14690900
 H                 -5.17995500    1.33333100    2.45629800
 H                 -5.29318200    0.78909500    0.76699100
 C                 -2.26491000    3.44868000   -0.57236600
 H                 -2.96150600    3.72599300    0.23663600
 H                 -2.28969300    4.26491800   -1.31829500
 H                 -1.24431500    3.39759300   -0.15938900
 H                 -0.25366500   -0.17969500    1.62600600
 H                  1.58203400    1.64182700   -1.90372800
 F                  2.94176400    3.81967500   -2.04478100
 F                  3.12359600    5.28629700    0.26008200
82
_3b' - meta & para fluoride, anti rotamer
 Ir                 0.04407100   -0.21953200   -0.00029000
 P                  2.37010600   -0.17181800    0.19601100
 P                 -2.18542200   -0.96460800   -0.09629300
 C                  0.39018300   -2.29935800    0.02397000
 C                 -1.98461400   -2.71404000   -0.75589600
 H                 -2.80066400   -3.38295200   -0.42531500
 H                 -2.07516600   -2.64046500   -1.85669100
 C                 -0.01297000    2.55546400   -1.40386500
 C                  2.56606100    0.83960100    2.79228700
 H                  1.48898000    1.06291400    2.72483400
 H                  3.01614300    1.54993600    3.50981800
 H                  2.69070400   -0.17209100    3.21196800
 C                  0.92698600   -5.11093900   -0.09396800
 H                  1.13288400   -6.18560500   -0.14455200
 C                 -0.21249100    3.93844900   -1.58346200
 H                 -0.00245800    4.42921100   -2.53971500
 C                 -0.27660800    1.87463800   -0.17960000
 C                 -0.68381000    4.71035100   -0.52041900
 C                  4.76069800    0.70075100    1.54771300
 H                  4.94102300   -0.34323300    1.85610000
 H                  5.20760400    1.35557400    2.31892700
 H                  5.30706100    0.88366600    0.60765200
 C                 -4.55872100   -1.05740000   -1.80534300
 H                 -4.22607100   -2.03332100   -2.19643900
 H                 -5.10891400   -0.55029200   -2.61997700
 H                 -5.27550400   -1.24070100   -0.99145500
 C                 -2.48876600    0.10719100   -2.62193200
 H                 -1.68266400    0.81968400   -2.38667600
 H                 -3.11119800    0.54861600   -3.42250700
 H                 -2.04110500   -0.81811500   -3.02600200
 C                 -0.34461400   -4.61924900   -0.42417500
 H                 -1.13229500   -5.31800900   -0.73365500
 C                 -3.03468200   -1.20501500    1.61506600
 C                  2.71785700   -1.87703500    0.90306400
 H                  3.74916400   -2.22002800    0.71570400
 H                  2.61156000   -1.77151500    1.99865800
 C                  3.25572800    1.02271000    1.41736300
 C                 -0.75067200    2.70990000    0.87059900
 H                 -0.98050800    2.29916100    1.85946200
 C                  1.93175000   -4.21720400    0.31122800
 H                  2.92120200   -4.60165500    0.58934900
 C                 -3.37473800   -0.15907500   -1.37922400
 C                  3.05426100    2.49936200    1.00456500
 H                  3.59934700    2.76559700    0.08801900
 H                  3.43872400    3.14588100    1.81539500
 H                  1.98790500    2.73312400    0.85795300
 C                 -0.61122700   -3.23652700   -0.36984600
 C                 -0.94824800    4.08610800    0.70712700
 C                  1.66481700   -2.83733800    0.38333300
 C                 -2.21851700   -2.26433200    2.39349500
 H                 -2.26133900   -3.26050200    1.92466400
 H                 -2.63858500   -2.35197700    3.41283800
 H                 -1.15780700   -1.98081600    2.47665500
 C                  3.57501400    1.20980600   -2.03307200
 H                  2.71813100    1.89972500   -1.96363500
 H                  3.87815400    1.15174800   -3.09540700
 H                  4.42130400    1.64418000   -1.47669600
 C                  3.22333200   -0.21105400   -1.54205300
 C                  2.16975400   -0.81551700   -2.50413400
 H                  1.89099100   -1.84146800   -2.21932600
 H                  2.58049600   -0.83454500   -3.53182700
 H                  1.24643600   -0.20417000   -2.52964900
 C                  4.48736800   -1.09754100   -1.58263800
 H                  5.25565400   -0.77645200   -0.86074200
 H                  4.93594400   -1.03610100   -2.59196500
 H                  4.25255500   -2.15799500   -1.39419500
 C                 -2.99123300    0.12150000    2.40585100
 H                 -1.95131500    0.42921600    2.60102800
 H                 -3.49104000   -0.02192200    3.38173600
 H                 -3.49626400    0.94869100    1.88409100
 C                 -4.49520400   -1.69186300    1.50188100
 H                 -5.16312300   -0.91927200    1.08881900
 H                 -4.86781000   -1.94023000    2.51304300
 H                 -4.58882600   -2.60224700    0.88601900
 C                 -3.89520600    1.19421200   -0.84874300
 H                 -4.61319700    1.06759500   -0.02131800
 H                 -4.42480100    1.72336800   -1.66270700
 H                 -3.06942500    1.83923800   -0.50629900
 H                 -0.08778800   -0.07044400    1.52822300
 H                  0.36744200    1.99538300   -2.26915900
 F                 -1.40451700    4.84086300    1.74278900
 F                 -0.88483300    6.04743000   -0.65762400
82
_3c'
 Ir                 0.06690800   -0.18808900   -0.04786800
 P                 -2.11628000   -1.03078700   -0.17657400
 P                  2.41890400   -0.03723700    0.10799500
 C                  0.51833500   -2.23548500   -0.06964800
 C                  2.86717700   -1.74947500    0.73737300
 H                  3.87905700   -2.05617400    0.41536600
 H                  2.90438300   -1.67412600    1.84061200
 C                 -0.85896000    2.55923200    1.14049100
 C                 -2.83765300   -0.11379100   -2.71400700
 H                 -1.93381100    0.51551100   -2.69331800
 H                 -3.57503700    0.37384300   -3.37823100
 H                 -2.58351900   -1.08403200   -3.17236000
 C                  1.08552000   -5.04694700   -0.02802700
 H                  1.30178400   -6.12054500   -0.00803200
 C                 -1.23721800    3.90294700    1.25515600
 H                 -1.53011200    4.34077900    2.21157200
 C                 -0.45783000    1.88173800   -0.02202600
 C                 -1.22812200    4.65625700    0.07715300
 C                 -4.72177100   -1.15296200   -1.38826800
 H                 -4.48747500   -2.17292300   -1.73687500
 H                 -5.43523400   -0.71314000   -2.11010500
 H                 -5.24381300   -1.22969800   -0.41986200
 C                  4.61272500    0.72169700    1.88013700
 H                  4.68103900   -0.32214500    2.22935600
 H                  4.91656800    1.36755000    2.72535800
 H                  5.35142500    0.86438200    1.07805000
 C                  2.25697200    0.95419700    2.69669500
 H                  1.21954200    1.25556500    2.48822900
 H                  2.63982600    1.60359400    3.50629300
 H                  2.24881300   -0.07778300    3.08958700
 C                  2.07411400   -4.11913200    0.32992500
 H                  3.06769100   -4.47348800    0.63228900
 C                  3.36196900    0.09472500   -1.56571000
 C                 -1.80171800   -2.70980400   -0.94698300
 H                 -2.61944500   -3.42858500   -0.77121600
 H                 -1.75672700   -2.53578000   -2.03812000
 C                 -3.46725200   -0.25587200   -1.30498100
 C                 -0.51222800    2.73140400   -1.14211200
 C                 -0.18177300   -4.58710500   -0.41903400
 H                 -0.95450400   -5.30718200   -0.71616500
 C                  3.17561700    1.10708700    1.45905500
 C                 -3.86328700    1.16306500   -0.83316300
 H                 -4.42584700    1.15843200    0.11083200
 H                 -4.51501900    1.61859000   -1.60191500
 H                 -2.98264000    1.81150200   -0.70873000
 C                  1.79765400   -2.73733200    0.31369900
 C                 -0.87074000    4.08741100   -1.14896600
 H                 -0.88080200    4.67145000   -2.07151400
 C                 -0.45732500   -3.20741600   -0.45374200
 C                  2.92129900   -1.11959600   -2.42024600
 H                  3.20320200   -2.08443800   -1.96835100
 H                  3.41601300   -1.05002400   -3.40681400
 H                  1.83191900   -1.13267000   -2.58023000
 C                 -3.68312800   -0.31259700    2.14335900
 H                 -3.18370800    0.66753400    2.09546300
 H                 -3.90280400   -0.52208700    3.20705000
 H                 -4.64976100   -0.25177600    1.61824400
 C                 -2.78660700   -1.44340400    1.59630500
 C                 -1.53922200   -1.54946600    2.51055700
 H                 -0.87083000   -2.37029800    2.21004800
 H                 -1.86998500   -1.73165600    3.55138300
 H                 -0.96548600   -0.60370800    2.51238400
 C                 -3.55268900   -2.78283400    1.64726700
 H                 -4.43108000   -2.80009000    0.98115300
 H                 -3.91854100   -2.94477100    2.67854800
 H                 -2.90269900   -3.63641900    1.39470400
 C                  2.95119300    1.38761500   -2.30286600
 H                  1.85923700    1.47729400   -2.39046500
 H                  3.38052500    1.37058000   -3.32218500
 H                  3.32948000    2.29341400   -1.80285000
 C                  4.89832300    0.05755800   -1.41572000
 H                  5.29388700    0.97799000   -0.95731300
 H                  5.35011700   -0.02268500   -2.42205700
 H                  5.25380100   -0.80729500   -0.82982800
 C                  3.13770700    2.57768400    0.99176700
 H                  3.87203500    2.77654200    0.19386600
 H                  3.39066900    3.23783400    1.84223100
 H                  2.13682600    2.86175100    0.62837900
 H                  0.15815900   -0.11353900   -1.58494800
 F                 -0.90808900    1.82708900    2.32055400
 F                 -1.58307000    5.96800600    0.12413300
 F                 -0.21605200    2.20154400   -2.38420500
84
_2
 Ir                 0.00050300    0.06722500   -0.16428600
 P                  2.31767900   -0.32618500    0.27752700
 P                 -2.34704500   -0.30516500   -0.01026400
 C                 -0.04723500   -2.06668600   -0.06965400
 C                 -2.43610400   -1.97365100   -0.87188700
 H                 -3.37670800   -2.51172300   -0.65750800
 H                 -2.43642800   -1.74414000   -1.95592700
 C                  0.43163300    3.04729500   -1.12146300
 H                  0.74090000    2.58056700   -2.06454200
 C                  2.16201200    0.94310000    2.79212400
 H                  1.32713000    1.56186300    2.43603400
 H                  2.67197500    1.48012800    3.61391600
 H                  1.75154800    0.00833700    3.21088100
 C                 -0.10720200   -4.91030500   -0.04711900
 H                 -0.12445500   -6.00544500   -0.05079500
 C                  0.45830200    4.45281800   -1.05634200
 H                  0.78331000    5.02821900   -1.93213100
 C                  0.02601000    2.22631200   -0.03194900
 C                  0.07076700    5.11792300    0.11697800
 H                  0.08897000    6.21185100    0.17382700
 C                  4.39160600   -0.06337800    2.29891400
 H                  4.09382700   -1.03154800    2.73486000
 H                  4.78942100    0.55508400    3.12456300
 H                  5.21708900   -0.24115100    1.59668100
 C                 -4.86959100    0.05554300   -1.40383900
 H                 -4.64667300   -0.81273300   -2.04595200
 H                 -5.50259000    0.74246200   -1.99596300
 H                 -5.47076100   -0.29156300   -0.55199800
 C                 -2.87328600    1.28330900   -2.27334900
 H                 -1.98175500    1.88675500   -2.04476200
 H                 -3.57620200    1.91404100   -2.84889100
 H                 -2.57789100    0.44618100   -2.92661000
 C                 -1.23013800   -4.18596600   -0.47760800
 H                 -2.12966000   -4.72097900   -0.80700800
 C                 -3.02130300   -0.64970100    1.77104700
 C                  2.24124800   -2.06200500    0.98383300
 H                  3.19853200   -2.60045200    0.86396100
 H                  2.09062300   -1.92509900    2.07286100
 C                  3.19256800    0.68741900    1.66849800
 C                 -0.36336400    2.94249800    1.13256000
 H                 -0.69734500    2.38822700    2.01594100
 C                  1.02961300   -4.22478700    0.40733400
 H                  1.89470300   -4.79053100    0.77544500
 C                 -3.58635300    0.81268200   -0.98593400
 C                  3.64952800    2.05426900    1.11025500
 H                  4.49110300    1.96003500    0.40398300
 H                  3.99827300    2.68612200    1.94795900
 H                  2.82252200    2.58395800    0.60996500
 C                 -1.20549400   -2.77727400   -0.48059600
 C                 -0.34364100    4.34782500    1.21393900
 H                 -0.65568800    4.83999600    2.14358400
 C                  1.05852500   -2.81525400    0.40424100
 O                  0.04293600    0.02807300   -3.25009600
 C                 -2.29395100   -1.88385700    2.35645600
 H                 -2.52472800   -2.81266900    1.81193500
 H                 -2.62976900   -2.01089600    3.40276900
 H                 -1.20160000   -1.75234200    2.35632900
 C                  3.39775700    0.76414600   -2.13413200
 H                  2.37238400    0.96466100   -2.47469400
 H                  4.02682300    0.61811600   -3.03170800
 H                  3.76267900    1.66128400   -1.61110400
 C                  3.47740100   -0.50630800   -1.25782500
 C                  2.97712600   -1.72164600   -2.07820700
 H                  3.13506200   -2.67500400   -1.54869100
 H                  3.55077800   -1.76295200   -3.02250300
 H                  1.91121500   -1.65466200   -2.33561900
 C                  4.95573900   -0.76967100   -0.89255900
 H                  5.44198500    0.10768700   -0.43771200
 H                  5.50843400   -1.00174500   -1.82194100
 H                  5.08024200   -1.63348200   -0.21765700
 C                 -2.72933700    0.54804100    2.70120200
 H                 -1.64399200    0.70154300    2.80493500
 H                 -3.13891700    0.32449100    3.70392200
 H                 -3.18056700    1.48979800    2.35545500
 C                  0.03437000    0.06327500   -2.07541300
 C                 -4.53848900   -0.94818800    1.77531000
 H                 -5.14713700   -0.06686200    1.51996700
 H                 -4.82935400   -1.26081800    2.79509900
 H                 -4.80850800   -1.77232600    1.09375900
 C                 -3.94556900    2.06897400   -0.16026900
 H                 -4.56739000    1.83685300    0.71934200
 H                 -4.52988700    2.75709000   -0.79887100
 H                 -3.04278100    2.60752200    0.17308000
 H                 -0.04934100    0.06507400    1.47609200
84
_3a
 Ir                -0.01068500    0.01112400   -0.11384100
 P                  2.30838900   -0.42247500    0.30883700
 P                 -2.36130700   -0.32815900    0.02015800
 C                 -0.08098400   -2.12105000   -0.12859400
 C                 -2.48316100   -1.96695500   -0.89089400
 H                 -3.42576100   -2.50041900   -0.67359500
 H                 -2.50375200   -1.70674700   -1.96748400
 C                  0.32703100    3.06224800   -0.90526800
 C                  2.15422100    0.62140600    2.93257700
 H                  1.31932700    1.27327200    2.64349900
 H                  2.67029300    1.07577800    3.79905200
 H                  1.74134500   -0.34733900    3.26189500
 C                 -0.17904500   -4.96320500   -0.24409500
 H                 -0.21139000   -6.05653100   -0.30014000
 C                  0.37888400    4.45796000   -0.79239800
 H                  0.63276300    5.05619800   -1.67312700
 C                  0.02352100    2.15844700    0.13308300
 C                  0.09543100    5.04927100    0.44696300
 H                  0.12921400    6.13792700    0.55925400
 C                  4.38541100   -0.31943700    2.34050000
 H                  4.09638400   -1.32485000    2.68900000
 H                  4.78100300    0.22554500    3.21755500
 H                  5.21131300   -0.42811000    1.62532200
 C                 -4.88129200    0.13318700   -1.34892100
 H                 -4.68903000   -0.73659100   -1.99913100
 H                 -5.49094100    0.84653200   -1.93420000
 H                 -5.49294100   -0.20031000   -0.49932800
 C                 -2.85691200    1.30851000   -2.21628300
 H                 -1.92755200    1.85332500   -1.99869700
 H                 -3.53557400    1.99079700   -2.76110200
 H                 -2.62025900    0.47435800   -2.89664600
 C                 -1.30029600   -4.20408400   -0.61296900
 H                 -2.21449800   -4.70982100   -0.94795200
 C                 -3.04227600   -0.71105100    1.78983200
 C                  2.22903500   -2.20636700    0.88124600
 H                  3.17747000   -2.73951000    0.68876000
 H                  2.11448100   -2.15810900    1.98182100
 C                  3.17784100    0.47424900    1.78349000
 C                 -0.26851100    2.82088500    1.35815000
 H                 -0.54541200    2.21153300    2.22399900
 C                  0.97612600   -4.31413900    0.21618700
 H                  1.84212100   -4.90700500    0.53613600
 C                 -3.57140500    0.84204600   -0.92801300
 C                  3.61851500    1.88720800    1.34129200
 H                  4.45285200    1.85793300    0.62173000
 H                  3.96827800    2.45005600    2.22646000
 H                  2.78236700    2.44849400    0.89289200
 C                 -1.25618600   -2.79733600   -0.55070200
 C                 -0.23647600    4.21774800    1.52676900
 H                 -0.47325100    4.65200900    2.50485100
 C                  1.02405900   -2.90660600    0.28341200
 O                 -0.02615200   -0.11526500   -3.19820800
 C                 -2.33827400   -1.97826800    2.33266800
 H                 -2.59398100   -2.88538200    1.76318200
 H                 -2.66939700   -2.12953100    3.37721200
 H                 -1.24308400   -1.87111800    2.32863000
 C                  3.40893200    0.86853400   -1.98778700
 H                  2.37632100    1.18865500   -2.18364000
 H                  3.92721800    0.76221000   -2.95892800
 H                  3.90878700    1.67976500   -1.43515900
 C                  3.47995200   -0.47598200   -1.23108000
 C                  2.97122500   -1.61444600   -2.15025600
 H                  3.06195400   -2.60592400   -1.67822900
 H                  3.59085400   -1.62130900   -3.06593900
 H                  1.92638300   -1.48145800   -2.45928400
 C                  4.95330000   -0.78544300   -0.88526100
 H                  5.44543800    0.04155700   -0.34957400
 H                  5.50873200   -0.93374800   -1.83005100
 H                  5.06762500   -1.71012700   -0.29401400
 C                 -2.72476000    0.45062400    2.75720900
 H                 -1.63664400    0.57943000    2.86440200
 H                 -3.13758100    0.20336500    3.75302400
 H                 -3.15762800    1.41219300    2.44305500
 C                  0.00674400    0.01733200   -2.03361400
 C                 -4.56534000   -0.97628800    1.78961300
 H                 -5.15351200   -0.07297800    1.56482000
 H                 -4.86061000   -1.31481500    2.79981100
 H                 -4.85643500   -1.77133000    1.08265400
 C                 -3.88410600    2.09398300   -0.07712100
 H                 -4.50036400    1.86293200    0.80682900
 H                 -4.45725100    2.80949600   -0.69534600
 H                 -2.96232100    2.60052500    0.25419500
 H                 -0.06066400   -0.08585300    1.52249300
 F                  0.58509200    2.57691700   -2.17698900
84
_3a - anti rotamer
 Ir                 0.00626400    0.00601500   -0.18950900
 P                  2.32971400   -0.38961400    0.25238600
 P                 -2.35190600   -0.34489800   -0.00650900
 C                 -0.05113500   -2.12545600   -0.06901600
 C                 -2.45499600   -2.02805900   -0.83257900
 H                 -3.39368900   -2.55734600   -0.59059500
 H                 -2.47370500   -1.82233000   -1.92130800
 C                  0.29823200    2.91327600   -1.40494700
 C                  2.20694100    0.67226000    2.87085100
 H                  1.33129300    1.28000400    2.61289000
 H                  2.73143600    1.15401500    3.71730900
 H                  1.85098400   -0.31075600    3.22463100
 C                 -0.12103700   -4.97269300   -0.07460800
 H                 -0.14335300   -6.06763700   -0.08629000
 C                  0.34680400    4.31654000   -1.48043900
 H                  0.52917100    4.80094900   -2.44644400
 C                  0.06790800    2.17848100   -0.20415800
 C                  0.16081500    5.08903700   -0.32458300
 H                  0.19553400    6.18281500   -0.36040400
 C                  4.44963500   -0.19932200    2.23374800
 H                  4.20528900   -1.21756800    2.57897700
 H                  4.82983500    0.35556800    3.11116100
 H                  5.27300800   -0.26821300    1.51143200
 C                 -4.87833900   -0.04091300   -1.40165600
 H                 -4.65221300   -0.90857000   -2.04311600
 H                 -5.53282400    0.63239900   -1.98593600
 H                 -5.45752600   -0.39407500   -0.53733500
 C                 -2.89986800    1.18225100   -2.31407700
 H                 -2.02397000    1.81662400   -2.10976000
 H                 -3.61860600    1.77404300   -2.91131500
 H                 -2.58363400    0.32998700   -2.93702700
 C                 -1.25366900   -4.23903500   -0.45940400
 H                 -2.16623900   -4.76547000   -0.76564400
 C                 -3.02206500   -0.65027700    1.78393000
 C                  2.28584000   -2.15435900    0.88309600
 H                  3.23291600   -2.68278700    0.67194700
 H                  2.21175500   -2.07445200    1.98481400
 C                  3.20532400    0.55191700    1.69665200
 C                 -0.11379400    3.02538000    0.90619300
 C                  1.03468900   -4.29440400    0.33850600
 H                  1.91324600   -4.86543000    0.66384100
 C                 -3.60057300    0.73982500   -1.01046300
 C                  3.59770400    1.97149900    1.23220900
 H                  4.40828500    1.95764900    0.48481400
 H                  3.96463000    2.54751500    2.10183900
 H                  2.73568000    2.51159800    0.80855300
 C                 -1.22214700   -2.83068900   -0.45383600
 C                 -0.07245500    4.42743600    0.88810500
 H                 -0.22643900    4.97430400    1.82373600
 C                  1.06989100   -2.88478600    0.34908200
 O                 -0.01297300   -0.20711800   -3.27142300
 C                 -2.23776800   -1.83095600    2.40559700
 H                 -2.42164300   -2.78502700    1.88733300
 H                 -2.57053000   -1.94360400    3.45431400
 H                 -1.15310400   -1.64546200    2.40446200
 C                  3.34445000    0.82784800   -2.11655100
 H                  2.30305900    1.01574500   -2.41307300
 H                  3.94952700    0.74176200   -3.03828700
 H                  3.69881900    1.71141300   -1.56315300
 C                  3.48573700   -0.47414600   -1.29831500
 C                  3.01865300   -1.67542000   -2.15694800
 H                  3.21757100   -2.64094600   -1.66443500
 H                  3.58174100   -1.66316900   -3.10836200
 H                  1.94947500   -1.63752800   -2.40316400
 C                  4.97736400   -0.69825500   -0.96524800
 H                  5.44230000    0.18059800   -0.49139400
 H                  5.52097300   -0.88158500   -1.91076500
 H                  5.14217300   -1.57825700   -0.32064900
 C                 -2.79136700    0.59367300    2.66760400
 H                 -1.73726300    0.90064400    2.66286000
 H                 -3.08026400    0.34437000    3.70566200
 H                 -3.39720500    1.45763900    2.35525300
 C                  0.01062500   -0.09255700   -2.10264200
 C                 -4.52430300   -1.01600000    1.79434900
 H                 -5.16770200   -0.16788000    1.51154000
 H                 -4.80371100   -1.30528900    2.82417300
 H                 -4.76101500   -1.87284200    1.14110900
 C                 -3.97394500    2.01044600   -0.21549500
 H                 -4.60018600    1.79012300    0.66365000
 H                 -4.55679900    2.68241500   -0.87232600
 H                 -3.07945000    2.56230500    0.11635800
 H                 -0.03597900    0.05455500    1.44531000
 F                 -0.34800600    2.48811000    2.15981100
 H                  0.44582500    2.36039300   -2.33984100
84
_3a - meta fluoride
 Ir                -0.02448500   -0.03890100   -0.11820200
 P                  2.22513200   -0.70880300    0.31023500
 P                 -2.40433300   -0.16778100   -0.02881200
 C                 -0.30325800   -2.15498400   -0.20757400
 C                 -2.64777100   -1.73755800   -1.03340500
 H                 -3.64574300   -2.18684600   -0.88215200
 H                 -2.59545600   -1.41657600   -2.09277300
 C                  0.80179700    2.93316300   -0.78983700
 C                  2.15182800    0.39635600    2.90585000
 H                  1.40795000    1.13588800    2.57779500
 H                  2.69979500    0.80787400    3.77430700
 H                  1.61892100   -0.50741200    3.24737800
 C                 -0.65870500   -4.96532500   -0.43337900
 H                 -0.78954300   -6.04812800   -0.53352300
 C                  0.96992700    4.30771400   -0.57564700
 C                  0.22427600    2.09052200    0.19787100
 C                  0.58168500    4.94100900    0.60794900
 H                  0.73039800    6.01650300    0.73615700
 C                  4.25841400   -0.83956000    2.38519100
 H                  3.83484000   -1.79066200    2.74905600
 H                  4.70789300   -0.33145600    3.25847900
 H                  5.07485600   -1.06981400    1.68711600
 C                 -4.82865300    0.58510000   -1.43976400
 H                 -4.67686500   -0.23517000   -2.16107700
 H                 -5.37069100    1.38921000   -1.97124300
 H                 -5.48692800    0.22098600   -0.63830900
 C                 -2.68451100    1.66270700   -2.14403700
 H                 -1.73975000    2.13895700   -1.83945800
 H                 -3.29436700    2.41677000   -2.67566300
 H                 -2.46043700    0.85912400   -2.86405900
 C                 -1.69097500   -4.09284900   -0.81315400
 H                 -2.63332800   -4.49996700   -1.20052200
 C                 -3.15533500   -0.58790800    1.70413400
 C                  1.95048100   -2.47610000    0.87129900
 H                  2.84924600   -3.10149600    0.72336600
 H                  1.78932200   -2.40879700    1.96510900
 C                  3.17605800    0.09406200    1.78801200
 C                 -0.17252900    2.75105300    1.39337700
 H                 -0.63545600    2.16971400    2.19597300
 C                  0.53334000   -4.44572600    0.09437900
 H                  1.32660500   -5.12946400    0.42156500
 C                 -3.48710000    1.15947600   -0.92407400
 C                  3.81142300    1.43012700    1.34076500
 H                  4.65910200    1.28242300    0.65157600
 H                  4.20415100    1.95609900    2.23045300
 H                  3.07173900    2.09071600    0.85944600
 C                 -1.51992900   -2.69941400   -0.69338200
 C                  0.00010100    4.13249300    1.59687500
 H                 -0.32348900    4.58769000    2.54078400
 C                  0.70870000   -3.05210500    0.21527700
 O                  0.10243800    0.22582100   -3.18974600
 C                 -2.55552200   -1.92532300    2.20070800
 H                 -2.86055500   -2.78625100    1.58630100
 H                 -2.91797400   -2.09823800    3.23132800
 H                 -1.45574600   -1.89093500    2.21896500
 C                  3.48250600    0.43904900   -1.99826000
 H                  2.50816500    0.75245300   -2.39847600
 H                  4.16235900    0.29949000   -2.85922000
 H                  3.88203100    1.26156300   -1.38612600
 C                  3.38683800   -0.89525600   -1.22343500
 C                  2.76571200   -1.96995900   -2.15024600
 H                  2.78486200   -2.97428800   -1.69762300
 H                  3.35973200   -2.00974700   -3.08198900
 H                  1.72542000   -1.74527700   -2.42547000
 C                  4.81304700   -1.36240600   -0.85418400
 H                  5.38238400   -0.59200500   -0.31093400
 H                  5.36375000   -1.57501100   -1.78931700
 H                  4.81513900   -2.29061400   -0.25807000
 C                 -2.78053300    0.49568300    2.73921800
 H                 -1.68829800    0.54113400    2.87270400
 H                 -3.22935300    0.22333400    3.71260200
 H                 -3.14164500    1.50003500    2.47289300
 C                  0.05767900    0.13286900   -2.01933400
 C                 -4.69261400   -0.74330600    1.65126100
 H                 -5.21180000    0.20912200    1.46140200
 H                 -5.04005600   -1.11363400    2.63332900
 H                 -5.01570400   -1.47825300    0.89485000
 C                 -3.73739200    2.36553500    0.00831200
 H                 -4.41568900    2.12299100    0.84211700
 H                 -4.21443300    3.17367300   -0.57645200
 H                 -2.79314300    2.76037900    0.41921500
 H                 -0.10085100   -0.17119400    1.51884500
 H                  1.13586500    2.53830100   -1.75454200
 F                  1.53808000    5.05772600   -1.56583800
84
_3a - meta fluoride, anti rotamer
 Ir                 0.03018400   -0.06044200   -0.20476800
 P                  2.36022400   -0.20227300    0.28447800
 P                 -2.28187200   -0.62958300   -0.04625800
 C                  0.16467700   -2.17181300    0.09849000
 C                 -2.19894400   -2.36885700   -0.75088200
 H                 -3.09455500   -2.96798600   -0.50795900
 H                 -2.18846200   -2.23745500   -1.85114100
 C                  0.20068500    2.84758400   -1.44560700
 C                  2.06420500    1.29951600    2.65140000
 H                  1.18170000    1.79844300    2.22874100
 H                  2.51109400    1.96416800    3.41428200
 H                  1.73290500    0.38020000    3.16383000
 C                  0.35411300   -4.99173600    0.40224400
 H                  0.43265700   -6.07908200    0.50762400
 C                  0.08553800    4.24812000   -1.51113200
 H                  0.37191500    4.77370500   -2.43003900
 C                 -0.15024900    2.09488700   -0.28825900
 C                 -0.39249600    4.98606900   -0.41678900
 H                 -0.49276200    6.07454000   -0.43686400
 C                  4.38116700    0.45173500    2.27333300
 H                  4.16827100   -0.49451400    2.79808300
 H                  4.70635300    1.17946300    3.03982300
 H                  5.23259900    0.28782300    1.59914400
 C                 -4.78662100   -0.62412000   -1.51152900
 H                 -4.47020400   -1.51137000   -2.08502100
 H                 -5.47246800   -0.04641900   -2.15853300
 H                 -5.36493800   -0.96483900   -0.64116200
 C                 -2.88870900    0.70549200   -2.45085100
 H                 -2.06291500    1.40873600   -2.26181300
 H                 -3.63299100    1.21322400   -3.09235500
 H                 -2.50049600   -0.15403700   -3.02085100
 C                 -0.81741800   -4.41671200   -0.11523600
 H                 -1.65821900   -5.05968000   -0.40409900
 C                 -2.95927600   -0.86069700    1.75248600
 C                  2.42526800   -1.85661800    1.16588000
 H                  3.42861200   -2.31504100    1.10241100
 H                  2.25062300   -1.62505800    2.23491900
 C                  3.12881100    1.02395900    1.56467500
 C                 -0.63600800    2.86641100    0.80027200
 H                 -0.94414600    2.39521000    1.73751400
 C                  1.41666000   -4.16654000    0.80122400
 H                  2.32003100   -4.61428300    1.23393700
 C                 -3.58775800    0.28215600   -1.13967600
 C                  3.46955200    2.36322100    0.87179000
 H                  4.32610600    2.27411900    0.18328600
 H                  3.74902200    3.10431200    1.64333100
 H                  2.60653700    2.76627500    0.31592200
 C                 -0.91591900   -3.01868300   -0.25887300
 C                 -0.74617200    4.26111000    0.72355100
 C                  1.32220000   -2.76711300    0.65807100
 O                  0.13364300   -0.38442000   -3.27164600
 C                 -2.12990200   -1.95669400    2.46293200
 H                 -2.27590400   -2.95395500    2.02010000
 H                 -2.45898300   -2.00205400    3.51794800
 H                 -1.05333200   -1.73040200    2.44259000
 C                  3.38987900    0.72029200   -2.21797300
 H                  2.36025100    0.80206700   -2.59241300
 H                  4.04943600    0.54042500   -3.08704800
 H                  3.66917700    1.69067500   -1.78021400
 C                  3.54949700   -0.44814800   -1.21935300
 C                  3.15846900   -1.77421700   -1.91949400
 H                  3.37721300   -2.65422100   -1.29393900
 H                  3.75649800   -1.86426800   -2.84510600
 H                  2.09718200   -1.81972400   -2.20164200
 C                  5.03741300   -0.55920800   -0.81527400
 H                  5.44874800    0.39524800   -0.45107000
 H                  5.62162400   -0.84427500   -1.70991500
 H                  5.21445800   -1.33552600   -0.05156500
 C                 -2.79675600    0.44566600    2.56036800
 H                 -1.73294600    0.71561400    2.64965700
 H                 -3.19107600    0.28126400    3.58038900
 H                 -3.33630100    1.30017900    2.12569600
 C                  0.09854300   -0.24175000   -2.10577000
 C                 -4.44159000   -1.30030900    1.76934800
 H                 -5.12531000   -0.51325900    1.41451100
 H                 -4.72463200   -1.53143800    2.81281000
 H                 -4.61605900   -2.21380200    1.17599300
 C                 -4.08019800    1.56530200   -0.43266400
 H                 -4.70231900    1.35226000    0.45138100
 H                 -4.70500900    2.14160400   -1.13986100
 H                 -3.23824900    2.20919400   -0.12795400
 H                 -0.04127500    0.08945800    1.43008200
 F                 -1.22085000    4.93782600    1.81208500
 H                  0.57760100    2.33145500   -2.33542900
84
_3a - para fluoride
 Ir                -0.01679300   -0.07876800   -0.16862200
 P                  2.27209900   -0.61173300    0.28126000
 P                 -2.37710600   -0.30083300   -0.01025300
 C                 -0.19517200   -2.20406700   -0.05619100
 C                 -2.57278500   -1.96760500   -0.86260500
 H                 -3.54573800   -2.44176600   -0.63992100
 H                 -2.56259600   -1.74877300   -1.94888500
 C                  0.67005800    2.85413100   -1.14673200
 C                  2.19299400    0.67893000    2.78876700
 H                  1.39377300    1.34139300    2.42982600
 H                  2.73344000    1.19023000    3.60741400
 H                  1.73084300   -0.22935800    3.21163700
 C                 -0.43109100   -5.03751500   -0.01588400
 H                 -0.51569100   -6.12949600   -0.01315600
 C                  0.81021500    4.25455400   -1.10149900
 H                  1.19489700    4.81809400   -1.95772900
 C                  0.17710200    2.07831200   -0.06154500
 C                  0.44425600    4.93109500    0.06427000
 C                  4.36246100   -0.45280100    2.29533600
 H                  4.01452300   -1.40620100    2.72634900
 H                  4.78961900    0.14068800    3.12466300
 H                  5.17901500   -0.66889600    1.59359100
 C                 -4.85990700    0.21065200   -1.42635700
 H                 -4.67702900   -0.66325600   -2.07372600
 H                 -5.44929300    0.93537300   -2.01838600
 H                 -5.48699800   -0.11133900   -0.58311000
 C                 -2.78596700    1.32833800   -2.26597600
 H                 -1.85339000    1.85904500   -2.02080000
 H                 -3.43573400    2.01699100   -2.83748600
 H                 -2.54697100    0.48115100   -2.92885300
 C                 -1.50651800   -4.24810200   -0.45316500
 H                 -2.43682300   -4.72855000   -0.78104500
 C                 -3.07243300   -0.59548300    1.77232700
 C                  2.08482300   -2.33236900    1.00423300
 H                  3.00764200   -2.92947800    0.89298700
 H                  1.93847800   -2.17681400    2.09102900
 C                  3.20595500    0.36128400    1.66510700
 C                 -0.18162700    2.83507200    1.08691200
 H                 -0.57934000    2.32148300    1.96817600
 C                  0.74486300   -4.42068300    0.43727700
 H                  1.57275400   -5.03621800    0.81083500
 C                 -3.54089000    0.89251100   -0.99051100
 C                  3.73742100    1.69866200    1.10075500
 H                  4.56343500    1.55455000    0.38496700
 H                  4.13360300    2.30696400    1.93483900
 H                  2.93780500    2.27839100    0.61063800
 C                 -1.39480000   -2.84361300   -0.46502900
 C                 -0.05545000    4.23557400    1.16726100
 H                 -0.34055100    4.78456800    2.07062900
 C                  0.86068800   -3.01563900    0.42585200
 O                  0.01617100   -0.14426400   -3.25389600
 C                 -2.41642700   -1.86384300    2.36895900
 H                 -2.69012800   -2.78086000    1.82453000
 H                 -2.76995900   -1.96955100    3.41179800
 H                 -1.31855500   -1.79071100    2.38089500
 C                  3.42856300    0.37479200   -2.14792800
 H                  2.43333100    0.59792300   -2.55732000
 H                  4.10529900    0.19441500   -3.00379000
 H                  3.78914700    1.27005800   -1.61873000
 C                  3.41803100   -0.88507800   -1.25171000
 C                  2.83670500   -2.07286600   -2.05787400
 H                  2.94138100   -3.03067000   -1.52336200
 H                  3.39635300   -2.15547600   -3.00791600
 H                  1.77378200   -1.94089700   -2.30414200
 C                  4.87533000   -1.23998100   -0.87870000
 H                  5.42019100   -0.38571200   -0.44667100
 H                  5.40960400   -1.53246100   -1.80171000
 H                  4.94185000   -2.09160800   -0.18103700
 C                 -2.71915000    0.59138000    2.69456300
 H                 -1.62696500    0.69868100    2.78525700
 H                 -3.12516200    0.38889600    3.70306000
 H                 -3.13591000    1.54953600    2.35068700
 C                  0.01374400   -0.10404700   -2.07941100
 C                 -4.60343300   -0.81273600    1.76863800
 H                 -5.16402600    0.09724400    1.50393500
 H                 -4.91790700   -1.10448600    2.78760600
 H                 -4.91062000   -1.62558200    1.08919100
 C                 -3.83751900    2.16379500   -0.16281000
 H                 -4.47736400    1.96407000    0.71190500
 H                 -4.37932800    2.88396300   -0.80355600
 H                 -2.90933300    2.65302100    0.17733500
 H                 -0.07385200   -0.04792800    1.47132300
 F                  0.57392900    6.28813100    0.12525100
 H                  0.96170500    2.35799600   -2.07902900
84
_3b
 Ir                -0.02788600   -0.10252500   -0.07932000
 P                  2.25160700   -0.71823500    0.31613100
 P                 -2.40115000   -0.27724600    0.00383000
 C                 -0.24751100   -2.21572600   -0.23838300
 C                 -2.62088500   -1.83955500   -1.01407800
 H                 -3.60291400   -2.31691400   -0.84603000
 H                 -2.60256900   -1.50831800   -2.07112300
 C                  0.50765500    2.96539500   -0.62616100
 C                  2.15277700    0.16688900    2.99974700
 H                  1.36271300    0.88763300    2.75194200
 H                  2.69335100    0.53331400    3.89254600
 H                  1.67778000   -0.79188100    3.26913000
 C                 -0.54130800   -5.02803000   -0.53840100
 H                 -0.64910500   -6.11052700   -0.66528400
 C                  0.63817200    4.34241200   -0.37338100
 C                  0.13717300    2.01576700    0.34082700
 C                  0.38592800    4.86491800    0.89513100
 H                  0.49242400    5.93884000    1.06995400
 C                  4.31981300   -0.87840300    2.35461300
 H                  3.96182100   -1.87685900    2.65709200
 H                  4.75470400   -0.40564800    3.25474000
 H                  5.13533300   -1.01009800    1.63133700
 C                 -4.85369400    0.46083300   -1.36523800
 H                 -4.71310700   -0.36477500   -2.08285000
 H                 -5.40691200    1.25937200   -1.89353900
 H                 -5.49658800    0.10202200   -0.54961100
 C                 -2.73681000    1.54170400   -2.12534100
 H                 -1.78467000    2.02522700   -1.86388500
 H                 -3.36777500    2.28877700   -2.64186300
 H                 -2.53098300    0.73596700   -2.84822800
 C                 -1.60272000   -4.17037700   -0.86663400
 H                 -2.54512500   -4.58840400   -1.24181800
 C                 -3.14005300   -0.72438300    1.73453700
 C                  2.04366000   -2.52299100    0.77531700
 H                  2.95379600   -3.10831400    0.55310300
 H                  1.92591700   -2.53324600    1.87663900
 C                  3.16896500    0.02475800    1.84372700
 C                 -0.12301000    2.59115500    1.61822500
 H                 -0.43959600    1.93296600    2.43176100
 C                  0.65118200   -4.49335300   -0.02842500
 H                  1.46984000   -5.16542200    0.25766100
 C                 -3.50318900    1.04169900   -0.88020800
 C                  3.70686400    1.42953400    1.49028600
 H                  4.53600300    1.38689800    0.76553400
 H                  4.09656100    1.90809000    2.40766600
 H                  2.91412900    2.07891100    1.08325100
 C                 -1.46177500   -2.77700500   -0.71336800
 C                 -0.00560300    3.96362500    1.89780100
 H                 -0.22058300    4.33610300    2.90562400
 C                  0.79691400   -3.09998300    0.13019900
 O                 -0.00359100   -0.01222100   -3.16600200
 C                 -2.52145400   -2.06280900    2.20468800
 H                 -2.82601900   -2.91749600    1.58108800
 H                 -2.86955400   -2.25475400    3.23683500
 H                 -1.42177700   -2.01866300    2.21080800
 C                  3.45101700    0.63517200   -1.89823100
 H                  2.44652500    1.04490900   -2.07152300
 H                  3.96027300    0.55016400   -2.87606500
 H                  4.01100500    1.37109400   -1.29920500
 C                  3.42271800   -0.75561200   -1.22594200
 C                  2.84106200   -1.79981500   -2.21152100
 H                  2.87556000   -2.82292200   -1.80352500
 H                  3.45411100   -1.78505400   -3.13140200
 H                  1.80399100   -1.58714800   -2.50187100
 C                  4.87004300   -1.18556100   -0.89994500
 H                  5.41150400   -0.43239500   -0.30625100
 H                  5.42059800   -1.30309900   -1.85192600
 H                  4.91993500   -2.15564900   -0.37644100
 C                 -2.76527900    0.35039200    2.77803700
 H                 -1.67329200    0.39324600    2.90850400
 H                 -3.21318100    0.07128700    3.74988100
 H                 -3.12304600    1.35799300    2.51913000
 C                  0.01521100    0.03287600   -1.99461800
 C                 -4.67596900   -0.89251000    1.69557500
 H                 -5.20334600    0.05915800    1.52585600
 H                 -5.00909100   -1.27947900    2.67618600
 H                 -5.00260600   -1.61873700    0.93229200
 C                 -3.73594200    2.24879200    0.05545500
 H                 -4.40221700    2.00710300    0.89936300
 H                 -4.21911400    3.05922600   -0.52088900
 H                 -2.78510600    2.63959700    0.45443200
 H                 -0.09022300   -0.30607700    1.54800800
 F                  0.75398500    2.59447800   -1.92867300
 F                  1.01223300    5.16547300   -1.38871700
84
_3b - anti rotamer
 Ir                 0.02546900   -0.11587800   -0.21248900
 P                  2.35663500   -0.36091700    0.26427900
 P                 -2.32146400   -0.57800700   -0.04009100
 C                  0.06727200   -2.22418600    0.11856900
 C                 -2.31015800   -2.32873900   -0.71695300
 H                 -3.22744100   -2.88497000   -0.45401500
 H                 -2.30357000   -2.22086700   -1.81981800
 C                  0.23621200    2.69179700   -1.66209200
 C                  2.18962500    1.05065100    2.70405300
 H                  1.26705900    1.54059000    2.37115600
 H                  2.67907100    1.70037400    3.45370500
 H                  1.91284800    0.11319500    3.21669300
 C                  0.14013600   -5.05250100    0.41769200
 H                  0.17303000   -6.14217600    0.52264400
 C                  0.21518500    4.08493200   -1.84144100
 C                 -0.01800200    2.04486900   -0.41523700
 C                 -0.06825700    4.93806100   -0.76314300
 H                 -0.09383100    6.02689100   -0.85772800
 C                  4.47278800    0.21587900    2.17673400
 H                  4.28455600   -0.75603700    2.66301500
 H                  4.82347000    0.90736200    2.96493500
 H                  5.29754900    0.09071400    1.46364400
 C                 -4.82084600   -0.50013100   -1.51932700
 H                 -4.54497000   -1.41736900   -2.06590100
 H                 -5.47463400    0.09108900   -2.18703300
 H                 -5.41964400   -0.78786300   -0.64406400
 C                 -2.86331200    0.71030700   -2.48856000
 H                 -2.00202500    1.37512600   -2.32054400
 H                 -3.58182600    1.23862900   -3.14266900
 H                 -2.52187100   -0.18267700   -3.03615200
 C                 -1.01156200   -4.42638300   -0.08354600
 H                 -1.88311800   -5.03138300   -0.36274600
 C                 -3.02667000   -0.76570100    1.75336900
 C                  2.36437300   -2.01693300    1.13770000
 H                  3.34173100   -2.52391000    1.04694200
 H                  2.22903800   -1.78218600    2.21142200
 C                  3.18980600    0.81622800    1.54883300
 C                 -0.29941700    2.94580800    0.62458600
 C                  1.24310100   -4.27361000    0.79774700
 H                  2.13461400   -4.75903400    1.21390800
 C                 -3.58142400    0.35822300   -1.16675400
 C                  3.50620300    2.17366500    0.88189500
 H                  4.30978600    2.09367500    0.13089800
 H                  3.85171700    2.88351600    1.65591400
 H                  2.61451200    2.60792000    0.40044700
 C                 -1.05190600   -3.02538600   -0.22684700
 C                 -0.32263300    4.34437300    0.47244300
 C                  1.20763300   -2.87147500    0.65620100
 O                  0.07028600   -0.60848100   -3.26067300
 C                 -2.20078600   -1.84586500    2.49232000
 H                 -2.33596500   -2.85266600    2.06774800
 H                 -2.54199500   -1.87216300    3.54398700
 H                 -1.12557600   -1.61145900    2.48179100
 C                  3.35936700    0.52592800   -2.26331900
 H                  2.33076900    0.62098100   -2.63672200
 H                  4.01524900    0.33888000   -3.13369500
 H                  3.64945600    1.49410900   -1.82690200
 C                  3.51175600   -0.64273000   -1.26351100
 C                  3.07534900   -1.96467100   -1.94367700
 H                  3.30432100   -2.84419200   -1.32101000
 H                  3.63888000   -2.06919700   -2.88927100
 H                  2.00487500   -1.99846100   -2.18881300
 C                  5.00753100   -0.78571800   -0.89966300
 H                  5.45281800    0.16387200   -0.56307700
 H                  5.55650700   -1.09672500   -1.80790000
 H                  5.19053600   -1.55616000   -0.13153100
 C                 -2.88455400    0.55507800    2.53802900
 H                 -1.83944500    0.88805700    2.57679300
 H                 -3.23604100    0.38477700    3.57282100
 H                 -3.48564100    1.37404600    2.11579100
 C                  0.06328900   -0.38493900   -2.10752600
 C                 -4.50805400   -1.20851000    1.75340300
 H                 -5.18653900   -0.41768000    1.39558200
 H                 -4.80077400   -1.43948300    2.79420800
 H                 -4.68153900   -2.12056300    1.15739500
 C                 -4.01603000    1.68048500   -0.49669200
 H                 -4.66136000    1.51740400    0.38130900
 H                 -4.59785600    2.27498000   -1.22513700
 H                 -3.14593300    2.28482800   -0.19103700
 H                 -0.03561200    0.06747000    1.41481600
 F                 -0.56034400    2.51247900    1.90496800
 F                 -0.60226500    5.11675400    1.55614900
 H                  0.46156600    2.07621300   -2.53940200
 H                  0.41968800    4.51091600   -2.82998000
84
_3b - meta & para fluoride
 Ir                -0.09664200   -0.16481800   -0.12705200
 P                  1.87213800   -1.44971900    0.30391100
 P                 -2.40585400    0.41620100   -0.02242000
 C                 -0.97876000   -2.10879800   -0.15792900
 C                 -3.12398800   -1.04645300   -0.95758600
 H                 -4.20292500   -1.18388500   -0.76201700
 H                 -3.02429200   -0.78955100   -2.03075400
 C                  1.50979600    2.43615200   -0.90303200
 C                  2.12814800   -0.37570500    2.90483200
 H                  1.60624900    0.53668600    2.58641700
 H                  2.77716500   -0.12877300    3.76567700
 H                  1.37633300   -1.10440100    3.25331500
 C                 -2.14251400   -4.69846700   -0.30724900
 H                 -2.58555900   -5.69768500   -0.37688700
 C                  2.08585500    3.70281100   -0.75137500
 C                  0.76897900    1.80344600    0.13361400
 C                  1.95013300    4.41368400    0.44884400
 C                  3.81525500   -2.12975700    2.35854200
 H                  3.15381200   -2.93656900    2.71647500
 H                  4.38637900   -1.76707100    3.23312300
 H                  4.53719500   -2.56378000    1.65439800
 C                 -4.52758500    1.81352200   -1.43326300
 H                 -4.65940800    0.94298800   -2.09711900
 H                 -4.80587500    2.71147100   -2.01547000
 H                 -5.24346100    1.72589600   -0.60443000
 C                 -2.18236700    2.14980500   -2.22611300
 H                 -1.12756000    2.32236400   -1.96399600
 H                 -2.54722200    3.03372000   -2.78141500
 H                 -2.24118400    1.28829900   -2.91092900
 C                 -2.88533700   -3.56998300   -0.68798300
 H                 -3.91544900   -3.69160300   -1.04557900
 C                 -3.22183600    0.30384100    1.73205600
 C                  1.10926600   -3.05952300    0.88756900
 H                  1.78453100   -3.91841000    0.72332200
 H                  1.00083300   -2.94835700    1.98446900
 C                  3.01935600   -0.93702200    1.77335400
 C                  0.65252700    2.56258700    1.32889600
 H                  0.09146200    2.15547700    2.17497200
 C                 -0.83725900   -4.53893000    0.18225600
 H                 -0.26851400   -5.41790000    0.51052700
 C                 -3.05992300    1.96950200   -0.96765700
 C                  3.98350300    0.18204900    1.31810300
 H                  4.74077400   -0.17814600    0.60244700
 H                  4.52702700    0.56877500    2.19988400
 H                  3.43673200    1.02487000    0.86355900
 C                 -2.31308400   -2.28502100   -0.60837800
 C                  1.22640800    3.83897800    1.49384100
 H                  1.11902600    4.39734700    2.42973700
 C                 -0.26116500   -3.25492900    0.26551200
 O                  0.03797500   -0.08220300   -3.20866600
 C                 -3.05957400   -1.14215800    2.25766400
 H                 -3.63690400   -1.87534500    1.67345300
 H                 -3.43026500   -1.17118100    3.29936100
 H                 -2.00556600   -1.45865500    2.25373400
 C                  3.37690600   -0.71416200   -2.01928300
 H                  2.51579000   -0.15399500   -2.40900600
 H                  3.98350700   -1.03353100   -2.88686800
 H                  3.98817500   -0.02468300   -1.41758500
 C                  2.93761900   -1.96731800   -1.22921600
 C                  2.04997700   -2.85335600   -2.13738900
 H                  1.76903200   -3.80137200   -1.65138900
 H                  2.62470000   -3.10098000   -3.04907800
 H                  1.12643700   -2.34974600   -2.45462800
 C                  4.19246800   -2.78895000   -0.85709100
 H                  4.95114100   -2.18679200   -0.33315300
 H                  4.65738400   -3.15597800   -1.79075300
 H                  3.95731400   -3.67423900   -0.24228600
 C                 -2.50589400    1.24414600    2.72528700
 H                 -1.45344700    0.94473600    2.84761200
 H                 -2.99941700    1.15969500    3.71128900
 H                 -2.53482900    2.30201900    2.42439200
 C                 -0.00335300   -0.09608900   -2.03459100
 C                 -4.73013500    0.63741700    1.69682800
 H                 -4.92585900    1.69825000    1.47500000
 H                 -5.15817600    0.42727800    2.69432900
 H                 -5.28154100    0.01756700    0.96980200
 C                 -2.89998600    3.23434400   -0.09447600
 H                 -3.58614500    3.24658100    0.76776100
 H                 -3.13453600    4.12276000   -0.70951400
 H                 -1.86582300    3.34428100    0.27243400
 H                 -0.18833900   -0.24271400    1.51083600
 F                  2.78883300    4.26131300   -1.77263000
 F                  2.51697800    5.64182100    0.57607500
 H                  1.66175200    1.95347200   -1.87405500
84
_3b - meta & para fluoride, anti rotamer
 Ir                 0.06882700   -0.19933300   -0.21193100
 P                  2.39523100    0.01028900    0.28263000
 P                 -2.13480400   -1.09320300   -0.03973900
 C                  0.51887500   -2.27092100    0.04801300
 C                 -1.81643300   -2.80437600   -0.74758800
 H                 -2.60875600   -3.52627400   -0.48019600
 H                 -1.85355300   -2.68171300   -1.84808400
 C                 -0.20029500    2.72161000   -1.40019900
 C                  1.87004200    1.31656400    2.73448700
 H                  0.91755200    1.70337300    2.34734700
 H                  2.22077100    1.99025500    3.53833100
 H                  1.68591900    0.32695300    3.18612300
 C                  1.12329400   -5.03812200    0.29885800
 H                  1.36156100   -6.10369500    0.38349000
 C                 -0.50870600    4.09525300   -1.44547000
 C                 -0.42548200    1.90826700   -0.25525100
 C                 -1.06645300    4.71671400   -0.32718600
 C                  4.28895500    0.87640400    2.31059100
 H                  4.23022300   -0.10992900    2.80031500
 H                  4.50760000    1.61746400    3.10137400
 H                  5.14609800    0.86988000    1.62411100
 C                 -4.62615600   -1.44693500   -1.48480600
 H                 -4.19190400   -2.27668800   -2.06650400
 H                 -5.39488300   -0.97195500   -2.12232900
 H                 -5.14117600   -1.87056400   -0.61135500
 C                 -2.94320900    0.14206300   -2.43360300
 H                 -2.22463600    0.95472400   -2.24501900
 H                 -3.75518300    0.54102700   -3.06972400
 H                 -2.43963700   -0.65214700   -3.00802300
 C                 -0.13371500   -4.63242600   -0.17641000
 H                 -0.88065700   -5.38692100   -0.45291500
 C                 -2.75785700   -1.42979500    1.76197100
 C                  2.73383200   -1.65111100    1.08245900
 H                  3.79197700   -1.94978400    0.97492500
 H                  2.56103300   -1.49424400    2.16498100
 C                  2.95408400    1.27442200    1.63256000
 C                 -1.00100100    2.58606300    0.85225900
 H                 -1.22990300    2.05803100    1.78214400
 C                  2.06517000   -4.07245400    0.68426900
 H                  3.03507100   -4.38945800    1.08734700
 C                 -3.56786500   -0.37898500   -1.11940700
 C                  3.07082700    2.68538100    1.01300600
 H                  3.92433700    2.76930800    0.32058100
 H                  3.23396500    3.42067100    1.82228800
 H                  2.15013200    2.97033700    0.47858900
 C                 -0.43808700   -3.26186800   -0.29444700
 C                 -1.31200400    3.95066800    0.82016100
 C                  1.76467100   -2.69973900    0.56907700
 O                  0.20517400   -0.46850700   -3.28462300
 C                 -1.77313500   -2.39843700    2.46030800
 H                 -1.76658100   -3.40028800    2.00391100
 H                 -2.09373800   -2.50739300    3.51333000
 H                 -0.74210900   -2.01331300    2.45046300
 C                  3.23629100    1.21815400   -2.16829700
 H                  2.20369100    1.13858700   -2.53471200
 H                  3.90639700    1.19386800   -3.04755600
 H                  3.35018700    2.20108600   -1.68659000
 C                  3.60520300    0.05155600   -1.22630900
 C                  3.43179600   -1.28959700   -1.98083900
 H                  3.80328600   -2.14731700   -1.39705800
 H                  4.01682600   -1.24226600   -2.91779200
 H                  2.38608300   -1.49399600   -2.24900900
 C                  5.09266500    0.17948000   -0.82958900
 H                  5.33338000    1.16932300   -0.41114700
 H                  5.70867000    0.05157400   -1.73900800
 H                  5.41007100   -0.59541000   -0.11159500
 C                 -2.78399600   -0.12101300    2.58125900
 H                 -1.76811700    0.29117100    2.68264200
 H                 -3.15890500   -0.34758800    3.59632600
 H                 -3.43340900    0.65428500    2.14872700
 C                  0.15632800   -0.34441300   -2.11724700
 C                 -4.16051900   -2.08081700    1.78331800
 H                 -4.95348700   -1.39596900    1.44456900
 H                 -4.39813500   -2.36304700    2.82546800
 H                 -4.20986200   -3.00322400    1.17997500
 C                 -4.23547100    0.82098400   -0.40964700
 H                 -4.81893200    0.52194300    0.47545800
 H                 -3.49035400    1.57532400   -0.10755200
 H                 -0.02301400   -0.10066800    1.42297900
 F                 -1.85981400    4.55241100    1.91058000
 F                 -1.37382800    6.03999600   -0.33662700
 H                  0.23506400    2.28028100   -2.30322300
 H                 -0.32121300    4.69333200   -2.34310300
 H                 -4.93635000    1.30434000   -1.11440700
84
_3c
 Ir                -0.02347300   -0.16655300   -0.12546100
 P                  2.25477700   -0.79794800    0.29363300
 P                 -2.41023900   -0.29559000    0.00286800
 C                 -0.28300800   -2.27653500   -0.05870600
 C                 -2.64707400   -1.93830100   -0.87628300
 H                 -3.63614100   -2.38450200   -0.66870600
 H                 -2.62059100   -1.70473000   -1.95876200
 C                  0.55756100    2.78420400   -1.15940400
 C                  2.28259900    0.27510200    2.90840400
 H                  1.43406800    0.92242900    2.65913900
 H                  2.85588300    0.74770600    3.72787000
 H                  1.88326300   -0.67693800    3.29863300
 C                 -0.62033700   -5.10219500   -0.11427300
 H                 -0.74497900   -6.18978800   -0.14643100
 C                  0.76640800    4.17067300   -1.19399500
 H                  1.01035100    4.68295600   -2.12652900
 C                  0.23945900    1.99485200   -0.03277500
 C                  0.63834000    4.86272800    0.01101200
 C                  4.42581800   -0.78670700    2.23045600
 H                  4.10387000   -1.78463400    2.57207600
 H                  4.86104000   -0.27175600    3.10686600
 H                  5.23242900   -0.91632600    1.49767900
 C                 -4.86765600    0.32279100   -1.42253500
 H                 -4.73387100   -0.57948700   -2.04239300
 H                 -5.40707800    1.06364800   -2.04154200
 H                 -5.51916900    0.06646900   -0.57586600
 C                 -2.74786400    1.30927800   -2.28998800
 H                 -1.77421500    1.77168500   -2.07798800
 H                 -3.35795300    2.03710500   -2.85668800
 H                 -2.58362600    0.44126100   -2.94857900
 C                 -1.66687000   -4.25944700   -0.51807300
 H                 -2.61553700   -4.69238900   -0.85875600
 C                 -3.15231900   -0.59361200    1.76503400
 C                  2.01336100   -2.53466200    0.95120200
 H                  2.90676100   -3.16346200    0.78671400
 H                  1.90523600   -2.42094400    2.04731400
 C                  3.24006200    0.06580600    1.71312600
 C                  0.12407600    2.80519400    1.11506900
 C                  0.58113900   -4.54264200    0.34419100
 H                  1.39242600   -5.19834600    0.68382400
 C                 -3.51163600    0.93800000   -0.99931200
 C                  3.74246800    1.44464100    1.22963300
 H                  4.52689200    1.35946200    0.45908600
 H                  4.18282600    1.98941900    2.08510100
 H                  2.91898000    2.05741700    0.82709200
 C                 -1.50418500   -2.86039800   -0.48725000
 C                  0.31170100    4.19468900    1.19105900
 H                  0.20252900    4.72625000    2.13832200
 C                  0.74887000   -3.14339200    0.37986700
 O                 -0.12352000   -0.52701600   -3.19108500
 C                 -2.51078500   -1.87175900    2.35783800
 H                 -2.78026600   -2.78247300    1.80061900
 H                 -2.88032700   -1.98570900    3.39403000
 H                 -1.41276500   -1.80224200    2.38804000
 C                  3.38277400    0.25631800   -2.11000600
 H                  2.37446800    0.59365900   -2.38507900
 H                  3.94663400    0.06957400   -3.04259800
 H                  3.88106600    1.08610600   -1.58374000
 C                  3.36953500   -1.03977300   -1.26903100
 C                  2.75171500   -2.19174400   -2.10066100
 H                  2.85092300   -3.16666700   -1.59660800
 H                  3.29571700   -2.25506000   -3.06111300
 H                  1.68881600   -2.03948700   -2.32975700
 C                  4.82797300   -1.43601500   -0.94814700
 H                  5.40034000   -0.61015100   -0.49714700
 H                  5.33189300   -1.69858300   -1.89693500
 H                  4.89672900   -2.31809900   -0.28966900
 C                 -2.81699800    0.58266800    2.70538300
 H                 -1.73345400    0.74604500    2.76924200
 H                 -3.19475900    0.34031400    3.71626100
 H                 -3.28609400    1.52875400    2.39560400
 C                 -0.04333000   -0.29619900   -2.04467700
 C                 -4.68381000   -0.80156700    1.72685200
 H                 -5.23062600    0.12205500    1.47938000
 H                 -5.01670700   -1.11500800    2.73347200
 H                 -4.99097400   -1.59327100    1.02285300
 C                 -3.73615400    2.23158400   -0.18636000
 H                 -4.38353400    2.07292000    0.69095200
 H                 -4.23605600    2.97739700   -0.83171100
 H                 -2.78125700    2.66758400    0.15050100
 H                 -0.06865300   -0.16500200    1.51156400
 F                  0.66893900    2.17500000   -2.39130500
 F                 -0.19283500    2.22941600    2.32482700
 F                  0.83078300    6.20749300    0.03426900