%nprocshared=24
%mem=115GB
%chk=NiBrHdppf_styrene_bb_m06
#p M06/genecp nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp SCRF(SMD,Solvent=Benzene)

NiBrHdppf(styrene)

0 1
 Ni                 3.75910600    0.25054000    0.00843100
 Fe                 5.99538200    3.00170800   -1.82621800
 P                  4.65831400    2.03778900    1.12171300
 P                  4.38465100    0.04664100   -2.17311500
 C                  6.09218100    2.70282700    0.20252400
 C                  4.74974600    1.71482200   -2.82225800
 C                  3.14450800   -0.64288700   -3.34292400
 C                  3.09404100   -2.02970200   -3.55517000
 H                  3.83459700   -2.67568700   -3.09390500
 C                  2.10774400   -2.58316500   -4.37139300
 H                  2.08161000   -3.65806800   -4.53108300
 C                  1.16254600   -1.75826100   -4.98605400
 H                  0.39443800   -2.18902300   -5.62282400
 C                  1.20950200   -0.37823900   -4.77994500
 H                  0.47667800    0.26949000   -5.25333700
 C                  2.19037200    0.17868800   -3.95802600
 H                  2.20718100    1.24970400   -3.79032600
 C                  5.88885100   -0.91921000   -2.62328200
 C                  6.24678300   -1.10243400   -3.97130000
 H                  5.62013200   -0.68971800   -4.75658800
 C                  7.38916700   -1.82680500   -4.30806100
 H                  7.65680400   -1.95654500   -5.35339500
 C                  8.18034000   -2.39569600   -3.30446000
 H                  9.06598600   -2.96754800   -3.56872700
 C                  7.81642000   -2.24370600   -1.96680600
 H                  8.40126400   -2.71029000   -1.17968000
 C                  6.67619000   -1.51059900   -1.62987800
 H                  6.37894900   -1.42406900   -0.59142700
 C                  4.02676800    2.88981100   -2.41542800
 H                  3.18717200    2.88918300   -1.73532400
 C                  4.63712300    4.02342300   -3.02024100
 H                  4.34548900    5.05393300   -2.86667500
 C                  5.74043700    3.56888900   -3.80345400
 H                  6.43666700    4.19419500   -4.34713400
 C                  5.81267300    2.15025500   -3.68771800
 H                  6.57373300    1.51717100   -4.12002800
 C                  7.07973800    1.90968800   -0.48062800
 H                  7.11886200    0.83151600   -0.50724900
 C                  7.95245000    2.78579100   -1.18659600
 H                  8.76763000    2.47946300   -1.82876200
 C                  7.51254900    4.12388300   -0.96145000
 H                  7.93521000    5.01658600   -1.40354100
 C                  6.37401200    4.07852800   -0.10643300
 H                  5.78529000    4.92563000    0.21421200
 C                  3.79535900    3.58984300    1.61105100
 C                  4.39591300    4.48723000    2.51343700
 H                  5.35217300    4.24094700    2.96612200
 C                  3.77073500    5.69165500    2.83076700
 H                  4.24339100    6.37749600    3.52897400
 C                  2.53857600    6.01492800    2.25209600
 H                  2.05127000    6.95395100    2.50141000
 C                  1.93526700    5.12626600    1.36242300
 H                  0.97297000    5.36516900    0.91780000
 C                  2.55840700    3.91608100    1.04219500
 H                  2.07404100    3.21501300    0.37145500
 C                  5.35877700    1.44772900    2.72460600
 C                  4.57214500    1.49624100    3.88643800
 H                  3.60955700    1.99924100    3.86765100
 C                  5.01516200    0.90249900    5.06960600
 H                  4.39352200    0.95065900    5.95968600
 C                  6.24800700    0.24777700    5.10931500
 H                  6.59150100   -0.21653300    6.02960700
 C                  7.03698900    0.19464900    3.95766900
 H                  8.00115900   -0.30679200    3.97969500
 C                  6.59489800    0.78684000    2.77332900
 H                  7.21820300    0.73308000    1.88702400
 H                  5.13739500   -0.12329900    0.28120500
 C                  3.06239100   -0.88349600    1.74708800
 C                  3.14040500   -1.79840600    0.72106800
 H                  2.13363800   -0.35662100    1.93529200
 H                  3.81658800   -0.83366400    2.52493200
 H                  2.26953500   -1.92450900    0.08100500
 C                  4.21523100   -2.79425700    0.54263300
 C                  4.08374100   -3.76608600   -0.46289200
 C                  5.37253300   -2.82348800    1.34491600
 C                  5.07572100   -4.72381400   -0.67673300
 H                  3.19151700   -3.76148000   -1.08373400
 C                  6.35940800   -3.78300700    1.13622500
 H                  5.51109200   -2.07650800    2.12097400
 C                  6.22054900   -4.73657300    0.12080500
 H                  4.95282700   -5.45967300   -1.46711300
 H                  7.24481500   -3.78655800    1.76747300
 H                  6.99535700   -5.48060000   -0.04255700
 Br                 1.45423100    0.89813000   -0.58538800

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