%nprocshared=24
%mem=115GB
%chk=NidppfSbPh3_bb_m06
#p M06/genecp sp nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full SCRF(SMD,Solvent=Benzene)

Ni(dppf)(SbPh3) bb

0 1
 Ni                -0.40263100    1.08977200   -0.23677600
 Fe                 3.07513900    2.49967600   -1.67424100
 P                  0.83933100    2.41858600    0.91417900
 P                  0.12238200    0.90347700   -2.31556200
 C                  2.57223300    2.41478000    0.32199000
 C                  1.51262500    1.94805200   -2.90746000
 C                 -1.18598200    1.27155700   -3.56754500
 C                 -2.50825600    0.93881900   -3.23118300
 H                 -2.71083400    0.50268600   -2.25669800
 C                 -3.54821500    1.16330000   -4.13367400
 H                 -4.56556800    0.89377700   -3.86195100
 C                 -3.28190800    1.73977400   -5.37842000
 H                 -4.09198100    1.92180600   -6.07991300
 C                 -1.97192700    2.08852200   -5.71633100
 H                 -1.76093500    2.54258200   -6.68133700
 C                 -0.92868400    1.85530900   -4.81744600
 H                  0.08753600    2.13011600   -5.08585200
 C                  0.72060400   -0.77599100   -2.82193900
 C                  0.67869400   -1.24651500   -4.14298600
 H                  0.28062300   -0.61424600   -4.93147000
 C                  1.13251000   -2.53140800   -4.44917600
 H                  1.08730700   -2.88816500   -5.47515300
 C                  1.63830500   -3.35872400   -3.44232500
 H                  1.98521400   -4.36007100   -3.68407800
 C                  1.68583400   -2.89876800   -2.12414900
 H                  2.05713300   -3.53565600   -1.32642000
 C                  1.22572200   -1.61707200   -1.81904400
 H                  1.22880800   -1.27426600   -0.78943900
 C                  1.56375700    3.37545900   -2.75270100
 H                  0.79493700    3.98764000   -2.30257700
 C                  2.82412200    3.83630300   -3.23265600
 H                  3.17531800    4.85970000   -3.20772800
 C                  3.56881500    2.70207100   -3.67612600
 H                  4.58591800    2.71281400   -4.04625200
 C                  2.76171200    1.54168400   -3.48291600
 H                  3.05107100    0.51927500   -3.68292600
 C                  3.24333400    1.20955500   -0.08075300
 H                  2.80791100    0.22008500   -0.06273800
 C                  4.54154200    1.55225100   -0.55656000
 H                  5.26629300    0.86483600   -0.97271400
 C                  4.68592500    2.96935600   -0.45957500
 H                  5.53871200    3.54650700   -0.79329400
 C                  3.47902400    3.50127800    0.08436100
 H                  3.25357600    4.54771400    0.23613400
 C                  0.39147000    4.20806200    0.85854300
 C                  0.97809700    5.17155500    1.69215400
 H                  1.71412600    4.86680300    2.43171000
 C                  0.61351900    6.51457300    1.58255100
 H                  1.07515300    7.25494100    2.23095200
 C                 -0.34748000    6.90670700    0.64585800
 H                 -0.63125500    7.95267500    0.56386900
 C                 -0.95180700    5.95100600   -0.17463900
 H                 -1.70939100    6.24890500   -0.89484900
 C                 -0.58673800    4.60769100   -0.06429800
 H                 -1.05664200    3.85099900   -0.68992400
 C                  1.05622900    2.12274700    2.72947500
 C                 -0.11281600    1.93657100    3.48590800
 H                 -1.08084200    2.02681000    3.00268500
 C                 -0.04728200    1.59406700    4.83437300
 H                 -0.96667200    1.43642800    5.39212100
 C                  1.19805900    1.42224000    5.44865400
 H                  1.25527400    1.13695600    6.49580600
 C                  2.36705300    1.60922000    4.70887100
 H                  3.33717400    1.47684200    5.18161800
 C                  2.29955100    1.96191800    3.35668100
 H                  3.21502700    2.09616900    2.78798800
 C                 -2.68718300   -0.53863600    2.75303300
 C                 -3.43726100    0.61145300    3.04295800
 C                 -2.56322700   -1.52904600    3.73883200
 C                 -4.04945200    0.77210700    4.28882700
 H                 -3.52983900    1.40249400    2.29977600
 C                 -3.17446200   -1.37154000    4.98588800
 H                 -1.97310400   -2.42097400    3.54221700
 C                 -3.91639200   -0.22052000    5.26354000
 H                 -4.62221400    1.67176400    4.50031000
 H                 -3.06610700   -2.14497000    5.74250900
 H                 -4.38632100   -0.09597800    6.23579800
 C                 -2.92225100   -2.07733200   -0.14316300
 C                 -4.01377500   -2.71006900    0.46878600
 C                 -2.63352700   -2.36642100   -1.48709000
 C                 -4.80110500   -3.61487500   -0.24946400
 H                 -4.25197300   -2.50056300    1.50909100
 C                 -3.41489400   -3.27698400   -2.20210800
 H                 -1.79178100   -1.88577800   -1.98118100
 C                 -4.50188700   -3.90042000   -1.58423700
 H                 -5.64699600   -4.09800200    0.23406300
 H                 -3.17606500   -3.49419600   -3.24030600
 H                 -5.11521900   -4.60462400   -2.14083000
 C                 -0.11000600   -2.05749500    1.47475400
 C                 -0.11671400   -3.40697900    1.09654100
 C                  0.99765300   -1.55373200    2.17834600
 C                  0.96200100   -4.23839000    1.41689200
 H                 -0.95661900   -3.81290300    0.53879800
 C                  2.07344100   -2.38447400    2.49904600
 H                  1.02788600   -0.51071600    2.47900000
 C                  2.05951600   -3.72875700    2.11495700
 H                  0.94416400   -5.28375700    1.11731200
 H                  2.92121100   -1.97763200    3.04478100
 H                  2.89901100   -4.37502400    2.35860600
 Sb                -1.64147700   -0.66082600    0.86427300

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 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






























