12
hexafluorobenzene
 C                 -1.20773400   -0.71611900    0.00000100
 C                 -1.22405300    0.68791300   -0.00000100
 C                 -0.01632400    1.40417400    0.00000100
 C                  1.20774000    0.71610800    0.00000200
 C                  1.22405900   -0.68790200   -0.00000200
 C                  0.01631100   -1.40417400   -0.00000100
 F                  0.03188400   -2.75143200    0.00000000
 F                  2.39878000   -1.34760800   -0.00000100
 F                  2.36681100    1.40287300    0.00000100
 F                 -0.03184400    2.75143300    0.00000000
 F                 -2.39880000    1.34757300   -0.00000200
 F                 -2.36683100   -1.40283800    0.00000200
15
octafluorotoluene
 C                 -0.68271200    0.05777700   -0.00000900
 C                  0.00844100   -1.17307800    0.00002100
 C                  1.40728900   -1.23904600    0.00000200
 C                  2.15486900   -0.05087600   -0.00004000
 C                  1.49616400    1.18610800   -0.00001900
 C                  0.09173100    1.23561100    0.00003000
 F                 -0.47094900    2.45889000    0.00010500
 F                  2.21028700    2.32744800    0.00001200
 F                  3.49697100   -0.10078300   -0.00007900
 F                  2.03490700   -2.42962500    0.00001600
 F                 -0.67532100   -2.33468000    0.00008700
 C                 -2.20292600    0.03764600   -0.00009100
 F                 -2.74908600    1.27855200   -0.00077700
 F                 -2.68101500   -0.61731800    1.10083800
 F                 -2.68103000   -0.61857800   -1.10013100
46
1a
 F                  2.56793400   -2.11144200    2.46822000
 F                 -0.39801100    0.91835800    2.19737800
 F                 -3.07278800    0.86373600    2.12426800
 F                 -2.89728700   -1.09895600   -2.25108600
 F                 -0.24726400   -0.96940400   -2.19379900
 O                  3.95759200    2.24084900   -0.39021400
 O                  4.61797100   -0.91115600   -0.49306100
 N                  1.91617200    1.29276000    0.03432100
 N                  2.21950000   -0.88672200   -0.15801000
 C                  1.24752500    0.09118100    0.00805900
 C                  3.25604100    1.09379800   -0.15761700
 C                  3.55079400   -0.28442800   -0.31614200
 C                  3.02114700    3.30268200   -0.05763500
 H                  3.25099600    4.16913200   -0.69473100
 H                  3.14905700    3.56549100    1.00991000
 C                  1.59183900    2.72395100   -0.30865200
 C                  0.56507200    3.38961300    0.61221700
 H                 -0.45834200    3.04385900    0.39898200
 H                  0.58581700    4.47905200    0.43648200
 H                  0.79096300    3.20252700    1.67290700
 C                  1.18859000    2.81297000   -1.79359200
 H                  1.96884000    2.38109700   -2.44146100
 H                  1.04555600    3.87028700   -2.07459200
 H                  0.24203300    2.27998300   -1.97829000
 C                  2.12614100   -2.37186100    0.09153200
 C                  3.05723800   -2.70868900    1.27978900
 H                  3.05543500   -3.80226200    1.43583100
 H                  4.08033700   -2.34214700    1.11111600
 C                  2.62655500   -3.11269200   -1.17028400
 H                  2.59517600   -4.20225100   -0.99786000
 H                  3.65509300   -2.81232100   -1.41931100
 H                  1.96635300   -2.88120400   -2.02197300
 C                  0.70610400   -2.84567900    0.44642800
 H                  0.29297700   -2.32374800    1.32212400
 H                  0.77207500   -3.91714200    0.70022200
 H                  0.01603500   -2.75804300   -0.40450100
 C                 -0.20691800   -0.00277600   -0.00637100
 C                 -1.00011700    0.46550100    1.07206100
 C                 -2.39552000    0.41867400    1.04243000
 C                 -3.10233700   -0.11228300   -0.06002300
 C                 -2.32525700   -0.59581100   -1.13604100
 C                 -0.92761700   -0.53148300   -1.10500800
 C                 -4.61711100   -0.13098200   -0.01970600
 F                 -5.07487600   -0.86100900    1.04406000
 F                 -5.17320100   -0.66029600   -1.13848800
 F                 -5.11957500    1.13654500    0.12150400
43
1b
 F                  1.88502200   -2.24664700    2.38289900
 F                 -0.99526400    0.62178500    2.28275700
 F                 -3.71035400    0.48869600    2.24309100
 F                 -3.59292200   -0.91326700   -2.31011100
 F                 -0.87843400   -0.71153400   -2.31084800
 O                  3.29647200    2.32740200   -0.28870200
 O                  4.03779200   -0.82527700   -0.44888000
 N                  1.27105900    1.30825900    0.03649500
 N                  1.62773900   -0.85311300   -0.17702500
 C                  0.63005700    0.09877400   -0.01476100
 C                  2.62182200    1.14641300   -0.12174700
 C                  2.95413500   -0.21752200   -0.28923100
 C                  2.33111700    3.34038100    0.09911400
 H                  2.54630000    4.25276800   -0.47645800
 H                  2.43645400    3.53699900    1.18383100
 C                  0.91705300    2.74589900   -0.20687400
 C                 -0.13683800    3.30697600    0.75326700
 H                 -1.14476100    2.93530400    0.51000500
 H                 -0.15950300    4.40627200    0.65827600
 H                  0.09432900    3.05131500    1.79885300
 C                  0.52161800    2.93548000   -1.68441800
 H                  1.31826200    2.57225800   -2.35391800
 H                  0.35235900    4.00658300   -1.88843200
 H                 -0.40859300    2.39214200   -1.91657100
 C                  1.55453600   -2.34850500   -0.02396200
 C                  2.44474200   -2.74153600    1.17760200
 H                  2.47560200   -3.84285100    1.25815600
 H                  3.45955500   -2.32867900    1.07727100
 C                  2.12063200   -2.99867300   -1.30863200
 H                  2.10206400   -4.09755500   -1.20885700
 H                  3.15225600   -2.66388400   -1.49247200
 H                  1.49227000   -2.72105900   -2.17093000
 C                  0.13133400   -2.87254600    0.23493500
 H                 -0.32711700   -2.43054000    1.13156400
 H                  0.20805100   -3.96002300    0.40444200
 H                 -0.52535900   -2.72611100   -0.63501900
 C                 -0.82994300   -0.02933900   -0.01661000
 C                 -1.60760400    0.27565400    1.12736500
 C                 -3.00714400    0.19881000    1.12785900
 C                 -3.68073800   -0.21465700   -0.03277900
 C                 -2.94574600   -0.53738400   -1.18641400
 C                 -1.55026700   -0.43030300   -1.16840900
 F                 -5.02476500   -0.29831000   -0.04259000
74
2-anti,cis
 C                  0.00000000    0.00000000    0.00000000
 C                  1.39719419    0.00000000    0.00000000
 C                 -0.75976266    1.19786289    0.00000000
 C                  2.15695693    1.19709786    0.04284744
 C                  0.00213031    2.39590488    0.02043940
 C                  1.39505958    2.39510522    0.06523201
 C                 -2.21940282    1.19727525   -0.05280070
 N                 -2.93094326    0.75674398   -1.14139625
 N                 -3.15641333    1.73743783    0.81914439
 C                 -4.26181423    1.04332254   -0.99327226
 C                 -2.64880730    0.50521340   -2.59621686
 C                 -4.50727214    1.70255354    0.23481312
 C                 -3.01266784    2.08471934    2.27734221
 O                 -4.99606934    0.84602916   -2.13052491
 C                 -4.10345726    0.10171636   -3.00236124
 C                 -1.66715019   -0.63877407   -2.86667225
 C                 -2.20913498    1.82161968   -3.26687545
 O                 -5.54780100    2.13067423    0.78448844
 C                 -3.94952323    1.15269111    3.08117169
 C                 -3.46426801    3.55064619    2.47784844
 C                 -1.58267147    1.90358567    2.81610970
 H                 -4.34651771    0.36511444   -4.04222822
 H                 -4.26257648   -0.98075057   -2.83320558
 H                 -0.63121894   -0.34736493   -2.63426991
 H                 -1.70483487   -0.89480581   -3.93963586
 H                 -1.92266726   -1.53625597   -2.28307685
 H                 -2.96038308    2.61360311   -3.11312567
 H                 -2.08610311    1.66112746   -4.35161379
 H                 -1.24498150    2.16717347   -2.86025389
 F                 -3.48201989   -0.18499591    3.01844329
 H                 -3.93153228    1.45628797    4.14333229
 H                 -4.97649013    1.17454440    2.68781328
 H                 -3.39421678    3.81922821    3.54608592
 H                 -4.49942775    3.69055833    2.13249836
 H                 -2.80017959    4.22222833    1.90949669
 H                 -1.20238809    0.88337212    2.66057346
 H                 -1.61849287    2.08521728    3.90387615
 H                 -0.88386998    2.63578197    2.38702567
 C                  3.61659460    1.19461914    0.09564029
 N                  4.32809766    0.71539543    1.16779032
 N                  4.55363872    1.76561720   -0.75639441
 C                  5.65897256    1.00709740    1.03006447
 C                  4.04592640    0.41193611    2.61266602
 C                  5.90446749    1.70988871   -0.17361260
 C                  4.40994892    2.16476054   -2.20125521
 O                  6.39319282    0.76920817    2.15954554
 C                  5.50056085   -0.00587551    3.00412165
 C                  3.06425057   -0.74098698    2.84197909
 C                  3.60628259    1.70349776    3.33002317
 O                  6.94501515    2.15743275   -0.70755730
 C                  5.34698271    1.26214928   -3.03779138
 C                  4.86137788    3.63696900   -2.34922224
 C                  2.98001630    2.00278286   -2.74625851
 H                  5.74359310    0.22007664    4.05276942
 H                  5.65967626   -1.08158376    2.79627360
 H                  2.02829802   -0.44137129    2.62035131
 H                  3.10207861   -1.03541225    3.90504390
 H                  3.31964223   -1.61692803    2.22647401
 H                  4.35776910    2.50031752    3.20512050
 H                  3.48278050    1.50415995    4.40824649
 H                  2.64236997    2.06366788    2.93570101
 F                  4.88001083   -0.07709966   -3.02232209
 H                  5.32859535    1.60313438   -4.08853772
 H                  6.37403321    1.27047044   -2.64413190
 H                  4.79250191    3.94318536   -3.40736513
 H                  5.89613113    3.76476679   -1.99800884
 H                  4.19646510    4.28787856   -1.75823427
 H                  2.59996494    0.97754612   -2.62750575
 H                  3.01584583    2.22340922   -3.82679135
 H                  2.28101407    2.71891235   -2.29118181
 F                 -0.64184041   -1.19565564    0.01476133
 F                  2.03903344   -1.19436169   -0.05753128
 F                 -0.64527454    3.59088701    0.01039422
 F                  2.04246308    3.58896741    0.11798115
74
2-anti,trans
 C                 -0.67860800    0.04036300   -1.30962500
 C                  0.71822700    0.02809700   -1.28291500
 C                 -1.46371300   -0.00605300   -0.13032700
 C                  1.44864400   -0.06327600   -0.07071600
 C                 -0.73310900   -0.08243900    1.08371000
 C                  0.66148500   -0.13077500    1.10831800
 C                 -2.92599400    0.08146800   -0.17708500
 N                 -3.58531400    1.22488000   -0.54649800
 N                 -3.91725300   -0.84206700    0.13335100
 C                 -4.94088300    1.06149000   -0.43308900
 C                 -3.27094500    2.69148600   -0.59795100
 C                 -5.25864800   -0.24038200    0.01704100
 C                 -3.81233000   -2.33240500    0.30664700
 O                 -5.64344700    2.23071000   -0.55914200
 C                 -4.67368100    3.16651900   -1.10102300
 C                 -2.17025700    3.06435200   -1.59604300
 C                 -2.96960200    3.19992700    0.82536100
 O                 -6.33977700   -0.83087100    0.24516300
 C                 -4.57823500   -3.00810300   -0.85957700
 C                 -4.49484600   -2.71672700    1.63887000
 C                 -2.36304600   -2.84566700    0.31805000
 H                 -4.93773600    4.17315300   -0.74508900
 H                 -4.71807800    3.12649600   -2.20686500
 H                 -1.17470900    2.77263400   -1.22691900
 H                 -2.16430700    4.15944300   -1.73273000
 H                 -2.33854500    2.59107300   -2.57583600
 H                 -3.80215100    2.96791200    1.50933100
 H                 -2.82424400    4.29357000    0.80585000
 H                 -2.05153800    2.73775200    1.22226900
 H                 -4.54448200   -4.10454800   -0.74060000
 H                 -5.62829900   -2.68039900   -0.88647000
 H                 -4.54207100   -3.81847300    1.71190100
 H                 -5.50037900   -2.27573900    1.70600200
 H                 -1.83804600   -2.60960600   -0.62083700
 H                 -2.40363900   -3.94441500    0.41033100
 H                 -1.79083000   -2.46385700    1.17463900
 C                  2.90872100   -0.10977900   -0.04177900
 N                  3.63631600   -1.15843700   -0.54744900
 N                  3.82863400    0.72800700    0.57595500
 C                  4.96113200   -1.02130200   -0.22888000
 C                  3.37103400   -2.59491200   -0.90288200
 C                  5.18564700    0.15895800    0.51924300
 C                  3.66796500    2.15760400    1.02276600
 O                  5.70790100   -2.13631200   -0.49374800
 C                  4.83480100   -2.95915000   -1.31303100
 C                  2.40670900   -2.79096400   -2.07630500
 C                  2.91973500   -3.35921200    0.35718700
 O                  6.21504500    0.68592100    0.99896200
 C                  4.60427300    3.03166400    0.15596200
 C                  4.10574400    2.26021100    2.50297000
 C                  2.23433000    2.69496800    0.86936000
 H                  5.08437500   -4.01322900   -1.12210500
 H                  5.00790700   -2.70999800   -2.37778700
 H                  1.36619000   -2.58333000   -1.78210800
 H                  2.45364600   -3.84346100   -2.40524700
 H                  2.67054300   -2.14537800   -2.92778600
 H                  3.65727100   -3.25176100    1.16932600
 H                  2.81277800   -4.43171400    0.12088900
 H                  1.94567600   -2.98877300    0.71517000
 F                  4.14690000    3.05695800   -1.18668300
 H                  4.57465400    4.07037700    0.53119600
 H                  5.63462200    2.64657300    0.15896200
 H                  4.02269200    3.30680000    2.84317000
 H                  5.14297900    1.91591400    2.62848700
 H                  3.44140000    1.64137700    3.12798800
 H                  1.86107300    2.60736600   -0.16141800
 H                  2.25853600    3.76788000    1.12571700
 H                  1.53575100    2.21018800    1.56607000
 F                 -1.29785100    0.09296700   -2.51812800
 F                  1.38699300    0.13219200   -2.45946600
 F                 -1.40074200   -0.11570000    2.26013400
 F                  1.28412100   -0.23111300    2.31129700
 F                 -3.73492800   -2.25650700    2.74150100
 H                 -4.09323500   -2.75102800   -1.81632800
74
2-syn,cis
 F                  4.08778900   -3.10546800    1.21490400
 F                  1.24944100   -0.15901500    2.37036000
 F                 -1.43003300   -0.07794900    2.27805100
 F                 -1.26027300    0.12590100   -2.49878500
 F                  1.42381500    0.21568400   -2.39816600
 O                  5.71791800    2.03918300    0.64599500
 O                  6.24676800   -0.75792100   -0.88247800
 N                  3.63206200    1.09097000    0.59647300
 N                  3.84578000   -0.77956100   -0.55038500
 C                  2.91191700    0.06014800    0.04332100
 C                  4.96674100    0.94091200    0.32847000
 C                  5.20568900   -0.22832500   -0.43255100
 C                  4.82422600    2.85760600    1.44648600
 H                  5.09705200    3.91163900    1.28942900
 H                  4.94932800    2.58310600    2.51172200
 C                  3.37372700    2.52398500    0.96882600
 C                  2.36557500    2.71571400    2.10532000
 H                  1.33502400    2.52630900    1.76706400
 H                  2.41405300    3.76243700    2.45216600
 H                  2.58560400    2.05403000    2.95677300
 C                  2.98733900    3.31920500   -0.29381400
 H                  3.75644000    3.21524000   -1.07655400
 H                  2.88613600    4.38870800   -0.04171300
 H                  2.02406300    2.96864400   -0.69849400
 C                  3.68670800   -2.20664200   -1.00930900
 C                  4.58377900   -3.09258700   -0.11307600
 H                  4.54786500   -4.13160300   -0.48690200
 H                  5.62013000   -2.72495100   -0.08703200
 C                  4.17633900   -2.30802800   -2.47290800
 H                  4.09734800   -3.35291200   -2.81908200
 H                  5.22012900   -1.97176400   -2.56031800
 H                  3.53966600   -1.68253600   -3.11967700
 C                  2.24361100   -2.73033500   -0.90661500
 H                  1.83360700   -2.64170600    0.10989800
 H                  2.26597200   -3.80307700   -1.16353000
 H                  1.57360500   -2.23917700   -1.62658500
 C                  1.45223300    0.04000600   -0.00877500
 C                  0.65017200   -0.04098000    1.15929400
 C                 -0.74641700   -0.02564100    1.11121700
 C                 -1.46145300    0.02504600   -0.11207800
 C                 -0.65934300    0.09425200   -1.28031800
 C                  0.73480000    0.12058200   -1.23020000
 C                 -2.92518800    0.05288600   -0.18410100
 N                 -3.62195200    1.15732300   -0.60146200
 N                 -3.88315000   -0.91621800    0.09014700
 C                 -4.97206500    0.92770400   -0.54845400
 C                 -3.37973800    2.63654000   -0.65008300
 C                 -5.24605300   -0.38287800   -0.09561800
 C                 -3.71414100   -2.39580600    0.31001500
 O                 -5.72400600    2.06132100   -0.71422100
 C                 -4.77795000    3.03682900   -1.22487800
 C                 -2.25069200    3.05887000   -1.59558700
 C                 -3.17319200    3.16839600    0.78180200
 O                 -6.30726500   -1.02114100    0.09219100
 C                 -4.38764800   -3.13778400   -0.87246100
 C                 -4.44490800   -2.77695800    1.61749500
 C                 -2.24519000   -2.83725000    0.40892000
 H                 -5.10869100    4.03374900   -0.89797600
 H                 -4.76679300    2.98000100   -2.33097000
 H                 -1.26240800    2.81238400   -1.17631300
 H                 -2.28889800    4.15292100   -1.73613200
 H                 -2.34768400    2.57567500   -2.58009500
 H                 -4.02607100    2.90182100    1.42704100
 H                 -3.07865000    4.26765200    0.76023400
 H                 -2.25573000    2.75114000    1.22721800
 H                 -4.30957200   -4.22757000   -0.71925600
 H                 -5.44889300   -2.86154300   -0.96132000
 H                 -4.42553300   -3.87619100    1.72946700
 H                 -5.47826000   -2.39986600    1.61401000
 H                 -1.68039400   -2.59757000   -0.50525800
 H                 -2.23799500   -3.93447800    0.52444800
 H                 -1.73883000   -2.41265100    1.28648900
 F                 -3.77909100   -2.22965500    2.74085800
 H                 -3.86619500   -2.88526200   -1.81108500
74
2-syn,trans
 F                  4.07200900   -3.05101400    1.39326400
 F                  1.29708600    0.00231100    2.41764200
 F                 -1.38542800    0.09554700    2.36758000
 F                 -1.29706800    0.00247100   -2.41742400
 F                  1.38543700    0.09574200   -2.36735800
 O                  5.75157800    2.05243700    0.50197600
 O                  6.23707000   -0.84450200   -0.84803300
 N                  3.65598800    1.12558600    0.52997700
 N                  3.83875800   -0.81754100   -0.49361300
 C                  2.91941800    0.07055200    0.05002800
 C                  4.98712400    0.94247300    0.26377000
 C                  5.20632100   -0.27533100   -0.42275000
 C                  4.87261300    2.93041400    1.25392800
 H                  5.15488800    3.96911800    1.02705600
 H                  5.00240600    2.72444200    2.33405400
 C                  3.41533700    2.58174700    0.80880800
 C                  2.41633600    2.85760400    1.93621700
 H                  1.38149100    2.65858200    1.61678300
 H                  2.47830400    3.92359800    2.21578200
 H                  2.63445900    2.24803600    2.82624100
 C                  3.02875000    3.29597400   -0.50154500
 H                  3.79732100    3.14180300   -1.27655200
 H                  2.92861000    4.37952000   -0.31814900
 H                  2.06558000    2.92052100   -0.88362400
 C                  3.65771100   -2.26544600   -0.87167000
 C                  4.55510300   -3.11201000    0.06134600
 H                  4.50563100   -4.16864600   -0.25733800
 H                  5.59496100   -2.75343000    0.05883500
 C                  4.12924400   -2.45178000   -2.33291900
 H                  4.02958900   -3.51189700   -2.62321200
 H                  5.17706100   -2.13710100   -2.44846700
 H                  3.49512000   -1.85047100   -3.00467100
 C                  2.21021900   -2.76518100   -0.72427100
 H                  1.81519800   -2.61612500    0.29105600
 H                  2.21760500   -3.85051800   -0.92260500
 H                  1.53598300   -2.30702100   -1.46174000
 C                  1.45886200    0.05988200    0.02565200
 C                  0.67782800    0.05235300    1.21109300
 C                 -0.71724600    0.07603100    1.18421600
 C                 -1.45884700    0.05983700   -0.02542900
 C                 -0.67781400    0.05238400   -1.21087000
 C                  0.71726200    0.07609900   -1.18399300
 C                 -2.91940200    0.07055100   -0.04979600
 N                 -3.65591800    1.12557400   -0.52984500
 N                 -3.83879400   -0.81749500    0.49384900
 C                 -4.98707500    0.94249800   -0.26374600
 C                 -3.41521800    2.58170300   -0.80878700
 C                 -5.20635700   -0.27529900    0.42276200
 C                 -3.65787800   -2.26548800    0.87160800
 O                 -5.75148900    2.05246200   -0.50206800
 C                 -4.87245800    2.93036700   -1.25402700
 C                 -2.41614000    2.85742300   -1.93616300
 C                 -3.02869900    3.29604000    0.50152600
 O                 -6.23717700   -0.84447800    0.84785700
 C                 -4.55496800   -3.11175600   -0.06196700
 C                 -4.12995900   -2.45224500    2.33262000
 C                 -2.21034600   -2.76521600    0.72464100
 H                 -5.15472200    3.96909400   -1.02724200
 H                 -5.00218900    2.72432700   -2.33414800
 H                 -1.38129500    2.65866000   -1.61656000
 H                 -2.47825800    3.92332900   -2.21602800
 H                 -2.63406500    2.24757200   -2.82604100
 H                 -3.79756900    3.14238200    1.27633900
 H                 -2.92802000    4.37950000    0.31792100
 H                 -2.06581100    2.92023800    0.88397300
 F                 -4.07171100   -3.04994400   -1.39377700
 H                 -4.50531200   -4.16855600    0.25615000
 H                 -5.59489100   -2.75335500   -0.05939900
 H                 -4.03098500   -3.51255600    2.62243600
 H                 -5.17761600   -2.13698900    2.44801700
 H                 -3.49568700   -1.85162000    3.00484800
 H                 -1.81532200   -2.61691200   -0.29080500
 H                 -2.21767400   -3.85038900    0.92386900
 H                 -1.53612800   -2.30646100    1.46174600
