%nprocshared=24
%mem=115GB
%chk=NiBrdppfPMe3+rad_t_sNiC_s26t_ts_bbt_m06
#p M06/genecp nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp scrf(smd,solvent=benzene)

NiBr(dppf)(PMe3) + PhCH2CH2 radical - triplet sp - scan Ni-C together - s26 sp t - opt oss ts - sp bbt m06

0 3
 Ni                -0.81798500   -0.65536900    0.63393700
 Fe                 1.82708900    2.19191600   -1.27871900
 P                  0.36738200    1.03166800    1.65611900
 P                 -0.78181000   -0.22520500   -1.67709800
 C                  1.72530900    1.90090800    0.77238200
 C                  0.34740800    1.09982700   -2.31067500
 C                 -2.43402000    0.37244500   -2.26306000
 C                 -3.21240400   -0.34718500   -3.18197500
 H                 -2.82458400   -1.25583700   -3.62877700
 C                 -4.49392100    0.09180700   -3.52503800
 H                 -5.08305300   -0.48386300   -4.23404000
 C                 -5.01618300    1.25953500   -2.96710700
 H                 -6.01142800    1.60024100   -3.23890400
 C                 -4.25184200    1.98018000   -2.04614500
 H                 -4.65140900    2.88274300   -1.59046400
 C                 -2.98214900    1.52976800   -1.68761700
 H                 -2.42703900    2.06419300   -0.92555100
 C                 -0.41966500   -1.57909100   -2.87428700
 C                 -0.15816400   -1.34417000   -4.23715600
 H                 -0.14039100   -0.32787700   -4.61959400
 C                  0.07883900   -2.41139400   -5.10078700
 H                  0.28517200   -2.21995800   -6.15084500
 C                  0.05522600   -3.72455400   -4.61656700
 H                  0.25570100   -4.55502900   -5.28841900
 C                 -0.21504200   -3.96476700   -3.27096700
 H                 -0.20442200   -4.97659400   -2.87909900
 C                 -0.45540000   -2.89702900   -2.40145100
 H                 -0.65328000   -3.08618700   -1.35101100
 C                  0.11262900    2.51280000   -2.40701800
 H                 -0.78259600    3.03083200   -2.09873300
 C                  1.24401400    3.12642300   -3.02226300
 H                  1.36695000    4.18579900   -3.20573500
 C                  2.19956400    2.10600800   -3.29884400
 H                  3.18432400    2.24929200   -3.72415300
 C                  1.65802000    0.86628200   -2.84828100
 H                  2.14821200   -0.09468300   -2.90705800
 C                  2.89020900    1.26862500    0.21427700
 H                  3.11280500    0.21678100    0.23166000
 C                  3.69773300    2.26327300   -0.40516700
 H                  4.61532800    2.08139900   -0.94915700
 C                  3.04425200    3.51966400   -0.25073000
 H                  3.37625800    4.46747700   -0.65388900
 C                  1.84196700    3.30392600    0.47832600
 H                  1.12807800    4.06807100    0.74362900
 C                 -0.66866200    2.46611600    2.18605600
 C                 -0.98841300    2.70427800    3.53023300
 H                 -0.58119400    2.06455200    4.30639900
 C                 -1.82425300    3.76828100    3.88251600
 H                 -2.06185000    3.93783700    4.92935500
 C                 -2.34551500    4.61330300    2.90116200
 H                 -2.99108900    5.44179400    3.17886000
 C                 -2.03492400    4.38226300    1.55820500
 H                 -2.43866100    5.02975600    0.78408400
 C                 -1.21524000    3.31177200    1.20559200
 H                 -0.97373200    3.14060700    0.16223600
 C                  1.15704400    0.49908300    3.22896100
 C                  0.69852400   -0.69422900    3.80782200
 H                 -0.05626900   -1.28349000    3.28989000
 C                  1.23452600   -1.13512800    5.01959600
 H                  0.87844500   -2.06319300    5.45832100
 C                  2.23439900   -0.39377600    5.65300700
 H                  2.65662700   -0.74106900    6.59236500
 C                  2.70067000    0.79142300    5.07493600
 H                  3.48307400    1.36533700    5.56464900
 C                  2.16356300    1.23891500    3.86771400
 H                  2.52449600    2.16083700    3.41934900
 P                 -3.04251100   -0.17702700    1.45920300
 Br                -1.39210800   -3.09931800    1.21324200
 C                  1.73987200   -1.87945100    0.76423700
 H                  1.11218100   -2.60702100    1.25395400
 H                  2.23773200   -1.18678600    1.43064500
 C                  2.35786400   -2.16932600   -0.57035500
 H                  1.80611000   -1.62452800   -1.35028400
 H                  3.37277100   -1.74575200   -0.61075800
 C                  2.43154000   -3.62119000   -1.02794600
 C                  1.72168400   -4.66387700   -0.42334300
 C                  3.20916400   -3.91261800   -2.15865100
 C                  1.78692900   -5.96183700   -0.94011600
 H                  1.08517700   -4.47164000    0.43261600
 C                  3.27289700   -5.20348400   -2.67926800
 H                  3.76180900   -3.11013100   -2.64483000
 C                  2.55876600   -6.23860200   -2.06855900
 H                  1.22335400   -6.75513600   -0.45550000
 H                  3.87907400   -5.40235300   -3.55963500
 H                  2.60604700   -7.24809900   -2.46882200
 C                 -4.32544700   -1.13578100    0.53610900
 H                 -4.45024900   -0.69420700   -0.45739200
 H                 -3.98740000   -2.16789600    0.42607100
 H                 -5.28590000   -1.11197300    1.06409300
 C                 -3.21057800   -0.78736700    3.19926700
 H                 -4.25203300   -0.73138700    3.53707400
 H                 -2.85447700   -1.81713400    3.25781600
 H                 -2.59101000   -0.15977400    3.84963100
 C                 -3.94876000    1.43198300    1.67302900
 H                 -4.96652300    1.22502200    2.02498500
 H                 -3.44353500    2.05413800    2.41276400
 H                 -4.01284400    1.98287600    0.73494000

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