%nprocshared=24
%mem=115GB
%chk=NiBrRdppf_bHTS_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                -2.59571800    0.51084300    0.01011500
 Fe                -0.28786200    3.48651800   -1.81099400
 P                 -1.31750500    2.08288400    1.13132000
 P                 -1.78284500    0.46131200   -2.00765200
 C                 -0.07359400    3.05812100    0.19296900
 C                 -1.47375700    2.10279900   -2.73161200
 C                 -2.86325600   -0.41924800   -3.19355200
 C                 -3.28176400   -1.71851800   -2.86955100
 H                 -2.98418600   -2.16327400   -1.92348700
 C                 -4.08785000   -2.43310000   -3.75215900
 H                 -4.41064700   -3.43842700   -3.49473100
 C                 -4.49137300   -1.85392400   -4.95935500
 H                 -5.12837500   -2.40896900   -5.64276600
 C                 -4.08217400   -0.55933400   -5.28060100
 H                 -4.40117700   -0.10152300   -6.21304900
 C                 -3.26817400    0.15890100   -4.40133500
 H                 -2.96338600    1.17089800   -4.64898700
 C                 -0.18079800   -0.43354300   -2.20120300
 C                  0.36153400   -0.69783400   -3.46855500
 H                 -0.17720300   -0.39322000   -4.36162000
 C                  1.57341900   -1.37869300   -3.58928500
 H                  1.98321600   -1.57935700   -4.57555600
 C                  2.24987200   -1.81745100   -2.44692800
 H                  3.19049200   -2.35280200   -2.54422300
 C                  1.69997500   -1.58863000   -1.18417800
 H                  2.20120500   -1.95213300   -0.29106500
 C                  0.48820300   -0.90587000   -1.06353900
 H                  0.04508600   -0.75474300   -0.08416900
 C                 -2.24881400    3.27072200   -2.40849800
 H                 -3.10150400    3.27439600   -1.74427300
 C                 -1.67272000    4.38346200   -3.07906700
 H                 -2.00417000    5.40986000   -2.99430200
 C                 -0.54327600    3.92534700   -3.82185200
 H                  0.13538000    4.54164400   -4.39714600
 C                 -0.41455100    2.52203100   -3.61339500
 H                  0.37769900    1.89626100   -3.99717400
 C                  1.03806700    2.55528400   -0.57337300
 H                  1.30896600    1.51893700   -0.70734500
 C                  1.68085200    3.65572500   -1.21152000
 H                  2.52332400    3.58677000   -1.88715300
 C                  0.96973400    4.84272600   -0.86944300
 H                  1.17593600    5.83909600   -1.23756400
 C                 -0.10481700    4.48072800   -0.00729200
 H                 -0.85043500    5.15111800    0.39466400
 C                 -2.20791500    3.41487300    2.03588900
 C                 -1.54722100    4.26483900    2.94139600
 H                 -0.48625800    4.13011900    3.13376500
 C                 -2.24938400    5.27483900    3.59534600
 H                 -1.73308000    5.92683500    4.29513300
 C                 -3.61698000    5.44805700    3.35069500
 H                 -4.16303300    6.23677900    3.86185100
 C                 -4.27604800    4.60789300    2.45358600
 H                 -5.33719200    4.73666800    2.25865600
 C                 -3.57603300    3.59037300    1.79719300
 H                 -4.08695000    2.94018300    1.09236700
 C                 -0.32463600    1.28624300    2.48124100
 C                 -0.87206400    1.15463400    3.77002500
 H                 -1.80370400    1.65467000    4.01567500
 C                 -0.22952100    0.39297200    4.74782200
 H                 -0.67561000    0.30306700    5.73461000
 C                  0.97709500   -0.24863600    4.46217700
 H                  1.47500400   -0.84419500    5.22221900
 C                  1.54115300   -0.10993000    3.19239000
 H                  2.48693800   -0.59221100    2.95908200
 C                  0.89644100    0.64674200    2.21270600
 H                  1.35627000    0.73272300    1.23679800
 H                 -2.06031000   -0.81329700   -0.32232300
 C                 -3.51510100   -0.12449300    1.82416500
 C                 -3.47132000   -1.27138000    1.04538100
 H                 -4.39562500    0.50639200    1.79509600
 H                 -2.86567000   -0.02958200    2.68736600
 H                 -4.29847200   -1.44541500    0.35971800
 C                 -2.56684300   -2.42584600    1.27849300
 C                 -2.87799600   -3.66503800    0.69988200
 C                 -1.38986900   -2.31678200    2.04058000
 C                 -2.03957900   -4.76806200    0.87596800
 H                 -3.78480700   -3.76199700    0.10660400
 C                 -0.55414900   -3.41546100    2.21402500
 H                 -1.11271100   -1.36253000    2.47411300
 C                 -0.87299700   -4.64799300    1.63208000
 H                 -2.29897200   -5.71968800    0.41947300
 H                  0.35358400   -3.30404600    2.80166700
 H                 -0.21688100   -5.50372000    1.76635300
 Br                -4.86574100    1.39144400   -0.85848100

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