%nprocshared=24
%mem=115GB
%chk=NiBrRdppf_bHTS_isom_bb_m06
#p M06/genecp nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp SCRF(SMD,Solvent=Benzene)

NiBrRdppf bH TS

0 1
 Ni                -0.86010800    1.66617800   -0.01697600
 Fe                 1.78357200    4.51259200   -1.69409100
 P                  0.37510700    3.25670600    1.17973200
 P                  0.08244700    1.59747100   -2.04510100
 C                  1.76010800    4.12334200    0.33252400
 C                  0.58399500    3.21179100   -2.71889300
 C                 -0.98796500    0.84671100   -3.33178900
 C                 -1.45594100   -0.45724100   -3.11301900
 H                 -1.17945800   -0.98356300   -2.20271500
 C                 -2.27856800   -1.07560700   -4.05185500
 H                 -2.63798900   -2.08581000   -3.87435500
 C                 -2.64683700   -0.39357800   -5.21575200
 H                 -3.29370200   -0.87289200   -5.94562500
 C                 -2.18710900    0.90566200   -5.43452200
 H                 -2.47695500    1.44257600   -6.33379200
 C                 -1.35947600    1.52705300   -4.49607500
 H                 -1.01717100    2.54338200   -4.66341900
 C                  1.61693600    0.57852900   -2.22572000
 C                  2.10765900    0.22990600   -3.49490600
 H                  1.56444500    0.53541800   -4.38473300
 C                  3.27829700   -0.51859600   -3.62152700
 H                  3.64605100   -0.78061500   -4.61002000
 C                  3.96988000   -0.94007900   -2.48218300
 H                  4.87937000   -1.52620600   -2.58249300
 C                  3.47720700   -0.62053000   -1.21572700
 H                  3.99790700   -0.95929200   -0.32384700
 C                  2.30513200    0.12894700   -1.09150000
 H                  1.91105400    0.36173600   -0.10673400
 C                 -0.11724400    4.44534100   -2.48114300
 H                 -1.02520800    4.53324600   -1.90207500
 C                  0.61261900    5.49612200   -3.10109200
 H                  0.36213700    6.54779000   -3.05627900
 C                  1.76684400    4.93419100   -3.72498600
 H                  2.54827200    5.48318000   -4.23428900
 C                  1.75395500    3.52869600   -3.49594600
 H                  2.51971200    2.82946700   -3.79905600
 C                  2.90111600    3.51789400   -0.30441300
 H                  3.10759000    2.46194800   -0.38516500
 C                  3.68894000    4.54622000   -0.89838900
 H                  4.58714700    4.39345700   -1.48222500
 C                  3.04117000    5.79274100   -0.65779300
 H                  3.35906400    6.75937400   -1.02588200
 C                  1.85942600    5.53745300    0.09607100
 H                  1.13020300    6.27382300    0.40040000
 C                 -0.52565000    4.66505200    1.94883800
 C                  0.11914200    5.57826100    2.80480200
 H                  1.17990200    5.46711800    3.01248200
 C                 -0.59797100    6.61710900    3.39319300
 H                 -0.09259300    7.31759000    4.05302400
 C                 -1.96839000    6.75385000    3.13782300
 H                 -2.52725800    7.56341600    3.60048000
 C                 -2.61294300    5.84878600    2.29645100
 H                 -3.67791100    5.93810000    2.10194500
 C                 -1.89572000    4.80528100    1.70218700
 H                 -2.39907800    4.10214200    1.04817100
 C                  1.20278500    2.47950200    2.64951500
 C                  0.61664400    2.54780900    3.92461700
 H                 -0.25507500    3.17274500    4.08574800
 C                  1.15148600    1.83570000    5.00032400
 H                  0.67921200    1.90753300    5.97657400
 C                  2.28554500    1.04170600    4.82617400
 H                  2.70276000    0.48876500    5.66321000
 C                  2.88149800    0.96839800    3.56518300
 H                  3.77107000    0.36155900    3.41638700
 C                  2.34227100    1.67390700    2.48911100
 H                  2.82704300    1.60026200    1.52343800
 H                 -0.08277700    0.43111700    0.15027000
 C                 -1.81476700    0.85075200    1.72808000
 C                 -1.50498300   -0.16665400    0.79179500
 H                 -1.09614500    0.96246800    2.53791600
 H                 -2.25049500   -0.49239900    0.06973800
 C                 -3.14886300    1.37871800    2.04804700
 C                 -4.31408300    1.03023900    1.34070300
 C                 -3.27908000    2.23872000    3.15307200
 C                 -5.55466400    1.53313700    1.72155300
 H                 -4.24526900    0.37938800    0.47704700
 C                 -4.51869900    2.75090400    3.52961900
 H                 -2.39166500    2.51247700    3.71589800
 C                 -5.66467000    2.40036600    2.81305500
 H                 -6.43984500    1.25484500    1.15606500
 H                 -4.58746600    3.42225200    4.38163300
 H                 -6.63513400    2.79416100    3.10335300
 H                 -0.80972700   -0.94915900    1.09052700
 Br                -2.86567000    2.70682400   -1.09188800

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