%nprocshared=28
%mem=115GB
%oldchk=NiBrdppfPCy3+rad_t_scanNiC_s36ts_bbt_m06
%chk=NiBrdppfPCy3+rad_t_scanNiC_s36ts_bboss_m06
#p M06/genecp nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp scrf(smd,solvent=benzene) guess=(read,mix)

NiBr(dppf)(PCy3) + PhCH2CH2 radical - sp t - scan C-Ni - s36 spt - opt oss ts - bbt m06 - bboss m06

0 1
 Ni                 0.62941000   -0.33112700    0.07962900
 Fe                 2.96426200    3.33517600   -0.42524600
 P                  0.56984700    1.71115600    1.36372900
 P                  1.33466000    0.62350100   -1.93420500
 C                  2.10685600    2.70300800    1.30550900
 C                  2.18743800    2.26067900   -1.99172000
 C                 -0.05449400    0.92376000   -3.11858900
 C                 -1.23464800    0.19481300   -2.92267100
 H                 -1.26195800   -0.54286400   -2.12933300
 C                 -2.35792900    0.41606900   -3.71769900
 H                 -3.25650800   -0.16826500   -3.54895700
 C                 -2.31096200    1.37136400   -4.73473600
 H                 -3.18368100    1.54908700   -5.35762900
 C                 -1.13610600    2.09619300   -4.95168200
 H                 -1.09289200    2.84007700   -5.74304500
 C                 -0.01517100    1.87805100   -4.14792700
 H                  0.88257100    2.46536600   -4.31159500
 C                  2.59320700   -0.31832600   -2.90449000
 C                  3.56468600   -1.03573500   -2.19260100
 H                  3.51793800   -1.07913900   -1.10777200
 C                  4.56862600   -1.72465000   -2.87728600
 H                  5.31083300   -2.28263800   -2.31269000
 C                  4.60891200   -1.70906100   -4.27302700
 H                  5.38465500   -2.25397900   -4.80462000
 C                  3.64428000   -0.99112800   -4.98525500
 H                  3.66791700   -0.97451500   -6.07198200
 C                  2.64444200   -0.29318900   -4.30542900
 H                  1.89691600    0.25275900   -4.87125500
 C                  1.59359100    3.57070100   -1.92448400
 H                  0.54585400    3.78161100   -1.77278500
 C                  2.62800900    4.54045000   -2.06786600
 H                  2.49725000    5.61355200   -2.01552100
 C                  3.86751200    3.84943400   -2.21495100
 H                  4.84658800    4.30348500   -2.29393800
 C                  3.60054100    2.45127800   -2.17261800
 H                  4.33502500    1.66093200   -2.22898200
 C                  3.42861100    2.14778200    1.18284700
 H                  3.64965000    1.09172200    1.11044400
 C                  4.35701100    3.22254300    1.11222100
 H                  5.42386700    3.12200600    0.96167900
 C                  3.63222700    4.44837600    1.19317200
 H                  4.04899900    5.44412900    1.11328900
 C                  2.24900100    4.13608500    1.31800200
 H                  1.44555400    4.85638300    1.34033300
 C                 -0.69081500    2.95085800    0.81669900
 C                 -0.98614800    4.13799900    1.51042800
 H                 -0.52768800    4.33008700    2.47556800
 C                 -1.87156800    5.07206800    0.97179900
 H                 -2.08959000    5.98485000    1.52000400
 C                 -2.47200100    4.84125200   -0.27081200
 H                 -3.15253200    5.57665600   -0.69141100
 C                 -2.20376400    3.65689300   -0.95779200
 H                 -2.67145600    3.44925400   -1.91632600
 C                 -1.33347000    2.71550900   -0.40347600
 H                 -1.14590500    1.78668400   -0.92481600
 C                  0.30462100    1.61891400    3.19086500
 C                 -0.91493400    1.93237900    3.81200400
 H                 -1.76606500    2.25348600    3.22139700
 C                 -1.05012700    1.84583700    5.19995400
 H                 -2.00173300    2.09510100    5.66227300
 C                  0.03256100    1.45028000    5.98618200
 H                 -0.06834500    1.39056100    7.06641200
 C                  1.24547700    1.12169600    5.37403800
 H                  2.08977500    0.79759200    5.97604000
 C                  1.37966800    1.19072000    3.98773700
 H                  2.31669600    0.90305400    3.52109700
 P                 -1.38945400   -1.37738600    1.57178300
 C                 -2.78390700   -0.09692100    1.45560400
 C                 -3.43901300   -0.12975600    0.05592800
 C                 -3.83967800   -0.03339000    2.57700100
 H                 -2.23304200    0.84960200    1.50213400
 C                 -4.47039400    0.99447200   -0.13522400
 H                 -3.93998800   -1.08981100   -0.11066500
 H                 -2.66164200   -0.04747000   -0.70810200
 C                 -4.82268800    1.12768200    2.35198200
 H                 -4.40901900   -0.96912200    2.62321400
 H                 -3.34607700    0.08917700    3.54684400
 C                 -5.51440500    1.00951700    0.98778400
 H                 -4.95274000    0.88390200   -1.11556200
 H                 -3.95428200    1.96047400   -0.14512300
 H                 -5.56255700    1.14868500    3.16251800
 H                 -4.27604200    2.08239300    2.39646500
 H                 -6.22018900    1.83688100    0.84036300
 H                 -6.10436400    0.08072700    0.96092400
 C                 -2.14972500   -2.98528700    0.91802600
 C                 -1.19844600   -4.18470600    1.15205100
 C                 -3.58970200   -3.40208300    1.29977000
 H                 -2.18038900   -2.79612200   -0.16454100
 C                 -1.62819800   -5.40833700    0.32745200
 H                 -1.22296000   -4.45339500    2.21456200
 H                 -0.16120900   -3.92003200    0.92702900
 C                 -4.03171500   -4.60570000    0.44659900
 H                 -3.63944100   -3.67965400    2.35632300
 H                 -4.29475400   -2.57931500    1.16058000
 C                 -3.08322700   -5.80062800    0.62291000
 H                 -0.95627600   -6.25041000    0.53639400
 H                 -1.51918500   -5.18312100   -0.74284300
 H                 -5.05810200   -4.89181200    0.71063700
 H                 -4.05198300   -4.30834200   -0.61335400
 H                 -3.39396100   -6.63425900   -0.01957700
 H                 -3.15294700   -6.15897200    1.66073500
 C                 -1.11543700   -1.65955900    3.43027800
 C                 -2.19035900   -2.45724600    4.20438000
 C                  0.27453500   -2.27347300    3.70867700
 H                 -1.10344500   -0.64001800    3.83339400
 C                 -1.88865100   -2.46572600    5.71275500
 H                 -2.19098300   -3.49670800    3.85588100
 H                 -3.19483900   -2.06801200    4.03152500
 C                  0.57522500   -2.37001400    5.21290100
 H                  0.33272900   -3.27739000    3.27065500
 H                  1.04990600   -1.68783800    3.21602300
 C                 -0.52266800   -3.10561400    5.99000400
 H                 -2.68506600   -3.00253500    6.24538800
 H                 -1.89309100   -1.43191500    6.08944500
 H                  1.54625000   -2.86179200    5.35358100
 H                  0.67330600   -1.35660300    5.61864400
 H                 -0.30436500   -3.09948000    7.06611000
 H                 -0.55307700   -4.16113900    5.67964100
 Br                 2.76586600   -1.31843200    1.33440900
 C                  0.54319000   -2.43920500   -1.19734300
 H                 -0.46154600   -2.55493900   -0.82317300
 H                  1.32500500   -2.70571800   -0.49149000
 C                  0.73618400   -2.99010900   -2.59256000
 H                  1.65822800   -2.62432100   -3.04737600
 H                  0.90986500   -4.07476200   -2.45033100
 C                 -0.41901000   -2.84073000   -3.56366000
 C                 -1.72195500   -3.22189800   -3.20844400
 C                 -0.20525400   -2.35575300   -4.85978600
 C                 -2.77988300   -3.10208300   -4.10965200
 H                 -1.91277700   -3.62480200   -2.21846600
 C                 -1.25968100   -2.23341200   -5.76663500
 H                  0.79798200   -2.06302200   -5.15430100
 C                 -2.55325000   -2.60168700   -5.39471200
 H                 -3.77997500   -3.40690800   -3.81014200
 H                 -1.06992000   -1.84217700   -6.76283500
 H                 -3.37588600   -2.50429500   -6.09827200

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