%nprocshared=24
%mem=115GB
%chk=NidppfSbPh3_BrR_bb_m06
#p M06/genecp nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp SCRF(SMD,Solvent=Benzene)

Ni(dppf)(SbPh3)(BrR) bb

0 1
 Ni                -0.64328200    1.34985300   -0.90529700
 Fe                 2.73620800    3.18282600   -2.45890800
 P                  0.63673000    2.64267100    0.31616000
 P                  0.52732800    0.47505100   -2.51958600
 C                  2.05393700    3.48516400   -0.51002800
 C                  1.74194500    1.59018400   -3.32701600
 C                 -0.33697500   -0.18489700   -4.01672900
 C                 -1.68707800   -0.53158800   -3.88540000
 H                 -2.17536900   -0.37760700   -2.93118400
 C                 -2.39950500   -1.06133200   -4.96311500
 H                 -3.44513200   -1.32805400   -4.83227400
 C                 -1.76416400   -1.23849800   -6.19343900
 H                 -2.31346700   -1.64517100   -7.03877700
 C                 -0.41738300   -0.88780200   -6.33875100
 H                  0.07856700   -1.02182600   -7.29689900
 C                  0.29428800   -0.36627200   -5.25785100
 H                  1.34087700   -0.09936400   -5.37638600
 C                  1.62351300   -0.93758100   -2.04588100
 C                  1.46977600   -2.23306500   -2.56122300
 H                  0.72843800   -2.42733800   -3.32956800
 C                  2.25854600   -3.28397300   -2.08335100
 H                  2.12224000   -4.28315800   -2.48910300
 C                  3.21395400   -3.05547800   -1.09111900
 H                  3.82402800   -3.87477900   -0.71978800
 C                  3.37922900   -1.76580000   -0.57675300
 H                  4.11144600   -1.57530600    0.20336400
 C                  2.58927900   -0.71963100   -1.04892000
 H                  2.71206600    0.27482400   -0.63564700
 C                  1.37514500    2.83018500   -3.94997000
 H                  0.38016500    3.25445300   -3.96392600
 C                  2.55057600    3.42309800   -4.49749200
 H                  2.60487500    4.38524600   -4.99020100
 C                  3.65406900    2.56550800   -4.20649700
 H                  4.69228500    2.76124600   -4.44191700
 C                  3.15793600    1.43499000   -3.49345700
 H                  3.74742100    0.61551900   -3.10811900
 C                  3.43663600    3.10573000   -0.50655800
 H                  3.84684500    2.23973000   -0.00584500
 C                  4.17303400    4.06248200   -1.26807100
 H                  5.23446700    4.02677100   -1.47619200
 C                  3.25313000    5.04101100   -1.75198900
 H                  3.49179100    5.87652000   -2.39732400
 C                  1.94837800    4.67773700   -1.30103200
 H                  1.02707700    5.19993200   -1.52160100
 C                 -0.10251100    4.10228500    1.20489300
 C                  0.61543000    5.25143900    1.57733700
 H                  1.66149500    5.35050200    1.30546000
 C                 -0.00628800    6.28379900    2.28128900
 H                  0.56539200    7.16618200    2.55819600
 C                 -1.35659300    6.18669700    2.62623200
 H                 -1.84084000    6.99252900    3.17171100
 C                 -2.08394600    5.05395900    2.25769200
 H                 -3.13742200    4.97447500    2.50627000
 C                 -1.46009400    4.02540400    1.54700600
 H                 -2.02528400    3.14946000    1.24482500
 C                  1.52457400    1.78591600    1.71127100
 C                  1.40146100    0.39426100    1.80420200
 H                  0.81942900   -0.12985400    1.05752700
 C                  2.02343400   -0.32249300    2.82891000
 H                  1.90027100   -1.40152200    2.87239700
 C                  2.78583300    0.35524500    3.78078000
 H                  3.27023700   -0.19185900    4.58562500
 C                  2.92342000    1.74565700    3.69800600
 H                  3.51664300    2.27799800    4.43743000
 C                  2.29869400    2.45601000    2.67262700
 H                  2.41021000    3.53463000    2.62716800
 C                 -3.29817800    0.48382300    2.02773400
 C                 -2.63648600    1.20400800    3.03660500
 C                 -4.66528200    0.20986300    2.18554200
 C                 -3.32362200    1.64484100    4.17064800
 H                 -1.57583200    1.42784300    2.94257500
 C                 -5.35472300    0.64717700    3.32102900
 H                 -5.20015000   -0.34677400    1.42040900
 C                 -4.68610200    1.36620800    4.31470500
 H                 -2.79561500    2.20803600    4.93601300
 H                 -6.41566200    0.43328900    3.42404100
 H                 -5.22359500    1.71007700    5.19482600
 C                 -3.79454700   -1.14183400   -0.71531200
 C                 -4.46448500   -0.45110300   -1.73826900
 C                 -4.19685500   -2.45154400   -0.41381000
 C                 -5.51403800   -1.05000000   -2.44008800
 H                 -4.15466400    0.55603400   -2.00610500
 C                 -5.24398300   -3.05452400   -1.11741800
 H                 -3.68956700   -3.00890300    0.36999200
 C                 -5.90482300   -2.35522600   -2.13038800
 H                 -6.02082600   -0.50007200   -3.22968100
 H                 -5.54200700   -4.07185900   -0.87499400
 H                 -6.71715300   -2.82633900   -2.67789500
 C                 -1.31803100   -1.90511800    1.27228100
 C                 -1.77836100   -2.36489000    2.51559800
 C                 -0.24072700   -2.56782800    0.66491500
 C                 -1.17057400   -3.45957500    3.13774400
 H                 -2.60628400   -1.86476000    3.01063900
 C                  0.36782000   -3.66193100    1.28543200
 H                  0.14493900   -2.22571500   -0.28961200
 C                 -0.09499000   -4.10820500    2.52582000
 H                 -1.53588000   -3.80197600    4.10312500
 H                  1.20657400   -4.15083500    0.79785500
 H                  0.38063500   -4.95500000    3.01445600
 Br                -2.12551800    2.92023900   -2.31957200
 Sb                -2.14729700   -0.15921700    0.29716800
 C                 -3.45132600    4.03314800   -1.29766400
 H                 -2.86297000    4.54927300   -0.54021100
 H                 -3.84604900    4.75190100   -2.01799200
 C                 -4.53663500    3.15085000   -0.68820800
 H                 -5.12715200    2.69524500   -1.49189500
 H                 -4.06399900    2.33480600   -0.13374700
 C                 -5.42319400    3.94729000    0.24600600
 C                 -5.32995900    3.76499700    1.63158000
 C                 -6.33303400    4.89066400   -0.25090300
 C                 -6.12715800    4.50944200    2.50294000
 H                 -4.63753600    3.03114700    2.02986400
 C                 -7.12731300    5.64033300    0.61794600
 H                 -6.42412900    5.03355600   -1.32589500
 C                 -7.02544500    5.45241800    1.99916300
 H                 -6.04589700    4.34238100    3.57378600
 H                 -7.82930800    6.36703600    0.21731700
 H                 -7.64721100    6.03273100    2.67571200

Sb     0
S   2   1.00
      0.5863000             -4.7537662
      0.4293000              5.1096593
S   1   1.00
      0.1078000              1.0000000
P   2   1.00
      1.1110000             -0.1811707
      0.2365000              1.0791649
P   1   1.00
      0.0800000              1.0000000
P   1   1.00
      0.0220                 1.0
D   1   1.00
      0.2070                 1.0
****
Ni Fe Br P C H 0
6-311+G(d,p)
****

SB     0
SB-ECP     3     46
f potential
  6
0    227.2723558             -0.0692261
1     77.1429882            -31.5434712
2     26.0116501           -115.8407306
2      9.1421159            -42.0224212
2      2.9281082            -20.0463938
2      0.9231136             -2.8796028
s-f potential
  5
0    116.0010888              2.9331303
1     59.6755065             44.1104819
2     27.6135849            228.0198050
2      7.8045081             92.5610162
2      1.6934418             31.2537244
p-f potential
  5
0     27.8050796              4.9947369
1     10.3929685             38.0223860
2      3.6381067             62.0520654
2      1.9839681            -49.5489389
2      1.5546562             51.3666000
d-f potential
  5
0     83.2183030              2.9738470
1     30.3070501             41.6495825
2     13.2014120            104.5919562
2      3.6961611             42.3187857
2      0.7711144              7.9413503






































