%nprocshared=24
%mem=115GB
%chk=NidppfPC6H4CF33_BrR_t_scanCBr_s16_t_ossts_irc+1_t_oss_r_bbt_m06
#p M06/genecp nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp scrf(smd,solvent=benzene)

Ni(dppf)(P(C6H4CF3)3)(BrR) - scan for HA - scna 16 as sp t - opt oss ts with decr. maxstep - irc+1 sp t - opt oss restart - bbt 

0 3
 Ni                -0.50062800    1.16545100   -1.74475200
 Fe                 2.38708000    3.20308400   -3.88265400
 P                  1.40178200    2.02238300   -0.73033900
 P                  0.23247300    0.53940900   -3.84413500
 C                  2.56850100    2.92279200   -1.82523200
 C                  0.95758000    1.97026400   -4.70723600
 C                 -1.12883900   -0.02444500   -4.94807400
 C                 -1.46241400   -1.38618300   -5.03799900
 H                 -0.85280600   -2.13224800   -4.53630000
 C                 -2.57107800   -1.79714500   -5.77650400
 H                 -2.83541000   -2.84917300   -5.81916800
 C                 -3.36303600   -0.85469000   -6.43580300
 H                 -4.23832500   -1.17936800   -6.98973600
 C                 -3.04096300    0.50068100   -6.34828900
 H                 -3.65529000    1.24173500   -6.85269000
 C                 -1.93590400    0.91703800   -5.60365800
 H                 -1.70866000    1.97480600   -5.52690600
 C                  1.53078200   -0.74813500   -4.04126600
 C                  1.82824800   -1.36092000   -5.26984900
 H                  1.25199800   -1.10582900   -6.15462900
 C                  2.85177000   -2.30593900   -5.35374000
 H                  3.07307600   -2.77724300   -6.30759800
 C                  3.58992100   -2.64931100   -4.21552400
 H                  4.38462900   -3.38711400   -4.28621400
 C                  3.29706100   -2.04892300   -2.98940400
 H                  3.85228200   -2.31364600   -2.09342100
 C                  2.26969800   -1.10718600   -2.90735100
 H                  2.02505900   -0.66011700   -1.95294000
 C                  0.46495900    3.31823400   -4.60641500
 H                 -0.37871100    3.62582900   -4.00415600
 C                  1.31625000    4.15735800   -5.37858200
 H                  1.23179900    5.23274800   -5.46451400
 C                  2.34427800    3.34860000   -5.94934900
 H                  3.17868300    3.70201400   -6.54125200
 C                  2.12694300    2.00195600   -5.54047000
 H                  2.75975900    1.15626500   -5.76927600
 C                  3.65772500    2.31035000   -2.53881200
 H                  3.90123400    1.25692800   -2.52995600
 C                  4.34695800    3.32810000   -3.26084500
 H                  5.19225000    3.17494800   -3.91892100
 C                  3.67927200    4.56628000   -3.02295100
 H                  3.92720600    5.52084400   -3.46822200
 C                  2.58296300    4.31796700   -2.14467500
 H                  1.87102400    5.05125900   -1.79431400
 C                  0.92284400    3.24902900    0.56389400
 C                  1.24828400    3.07266200    1.91840900
 H                  1.88994800    2.25350600    2.22484700
 C                  0.74151900    3.94405800    2.88567300
 H                  0.99755100    3.79160600    3.93086800
 C                 -0.08879000    5.00303000    2.51364300
 H                 -0.48892700    5.67311500    3.26934700
 C                 -0.41555400    5.18672700    1.16768900
 H                 -1.09024300    5.98396900    0.86876900
 C                  0.07498100    4.30969800    0.20014200
 H                 -0.24567500    4.41910000   -0.82994000
 C                  2.57362300    0.91600500    0.17063300
 C                  2.14353500   -0.36524000    0.53810100
 H                  1.14020400   -0.68067600    0.27957900
 C                  3.00176500   -1.24532900    1.20342600
 H                  2.66541800   -2.24573700    1.45319200
 C                  4.29900400   -0.84070000    1.52076200
 H                  4.97193300   -1.52453100    2.03113800
 C                  4.73183100    0.44519400    1.18108200
 H                  5.73872700    0.76618300    1.43453300
 C                  3.87676400    1.31850200    0.50992600
 H                  4.22360900    2.31191200    0.24260600
 P                 -1.78590600   -0.53382600   -0.83213200
 C                 -2.60824000    0.02838800    0.71543200
 C                 -2.04094500    1.11353500    1.39802500
 C                 -3.72189600   -0.62374400    1.26750700
 C                 -2.53884700    1.51242700    2.63826400
 H                 -1.21202500    1.65814300    0.95974600
 C                 -4.22385800   -0.22608300    2.50417600
 H                 -4.18729400   -1.44893300    0.73583200
 C                 -3.61948000    0.82932000    3.19564900
 H                 -2.09862800    2.35725100    3.15588200
 H                 -5.07948300   -0.73366200    2.93855400
 C                 -3.15508900   -1.22281700   -1.85596200
 C                 -3.87165700   -0.32580300   -2.66382100
 C                 -3.47924200   -2.58805000   -1.88794600
 C                 -4.88588800   -0.78976000   -3.49604000
 H                 -3.61493600    0.72886500   -2.66016400
 C                 -4.48422800   -3.05345800   -2.73433300
 H                 -2.94096600   -3.29471900   -1.26456700
 C                 -5.18114500   -2.15382100   -3.54294000
 H                 -5.42327300   -0.09660300   -4.13289100
 H                 -4.72713000   -4.11084300   -2.76719000
 C                 -0.88884000   -2.05463300   -0.29507600
 C                 -0.83375900   -2.50291000    1.03319700
 C                 -0.11344700   -2.71422900   -1.26374400
 C                 -0.00460600   -3.56759000    1.38564600
 H                 -1.42682100   -2.01585500    1.79953200
 C                  0.71481200   -3.77602000   -0.91745000
 H                 -0.13140500   -2.37187900   -2.29257500
 C                  0.77518900   -4.19794800    0.41388400
 H                  0.03930200   -3.90647900    2.41587500
 H                  1.32700100   -4.25886700   -1.67140100
 Br                -2.19305200    2.92573500   -2.16468900
 C                 -3.70786700    5.56414600   -0.02077100
 H                 -4.34278500    6.41873900    0.19305100
 H                 -3.11580500    5.56527700   -0.93003700
 C                 -3.86814600    4.28800100    0.73995800
 H                 -4.48307200    3.57756100    0.16107100
 H                 -2.88983300    3.79073300    0.80642800
 C                 -4.45880700    4.46706400    2.12258600
 C                 -5.62189200    3.79243800    2.51205700
 C                 -3.84896700    5.32752100    3.04801400
 C                 -6.16964700    3.97764500    3.78366000
 H                 -6.10346100    3.11600800    1.80944100
 C                 -4.38801900    5.51162800    4.32100300
 H                 -2.94846700    5.86066900    2.75491200
 C                 -5.55505500    4.83901300    4.69244500
 H                 -7.06929000    3.43840700    4.06669400
 H                 -3.89871100    6.18140300    5.02420800
 H                 -5.97589700    4.97939500    5.68451700
 C                 -6.16969100   -2.67571100   -4.54591700
 C                  1.75360900   -5.25957800    0.82813300
 C                 -4.10071200    1.15666700    4.58327900
 F                  1.27715400   -6.02311100    1.83458900
 F                  2.08339700   -6.07880800   -0.19234500
 F                  2.91309600   -4.70494400    1.27681700
 F                 -6.82684100   -3.76660800   -4.09347500
 F                 -5.54704600   -3.05234200   -5.69825100
 F                 -7.09123000   -1.75176400   -4.88845700
 F                 -3.65101400    0.23362800    5.47280100
 F                 -3.67129700    2.35806800    5.00890600
 F                 -5.45110600    1.13688000    4.66392900

Ni Fe Br F P C H 0
6-311+G(d,p)
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