%nprocshared=4
%mem=3172MB
%chk=NiBrIMes2
#p SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 opt freq=noraman nosymm
# scf(maxcyc=400,XQC) gfinput gfprint pop=full

NiBrIMes2 from NiIMes2

0 2
 C                  0.04539559   -0.04539559    0.00000000
 C                  1.14277259    0.71311841   -0.24852000
 C                  1.74710759   -1.48008659   -0.56970400
 N                  0.42494259   -1.37166959   -0.20010400
 N                  2.16633559   -0.16865959   -0.59059500
 Ni                 2.72193159   -2.99416359   -0.97244400
 C                  3.70688159   -4.49697959   -1.38912200
 N                  5.03835959   -4.74854459   -1.13938300
 N                  3.29298259   -5.64864959   -2.01919000
 C                  5.42674059   -6.00688459   -1.59594100
 C                  4.32625959   -6.57404759   -2.15185800
 H                  6.43574459   -6.37261059   -1.48104800
 H                  4.17935859   -7.53407759   -2.62294500
 H                 -0.95620941    0.22641141    0.29666100
 H                  1.29384359    1.78135541   -0.21526100
 C                  1.94361659   -5.85265559   -2.46392500
 C                  1.03954259   -6.50498359   -1.61399300
 C                  1.56462859   -5.37818859   -3.73072800
 C                 -0.26509941   -6.71234859   -2.07625300
 C                  0.24764159   -5.59354959   -4.14471600
 C                 -0.67803841   -6.26547259   -3.33508400
 H                 -0.97916841   -7.21302259   -1.42689500
 H                 -0.06581041   -5.22401059   -5.11924000
 C                  5.90331059   -3.81019959   -0.48171600
 C                  6.76094359   -3.01448159   -1.25621200
 C                  5.85506659   -3.70379259    0.91883800
 C                  7.60317959   -2.11588659   -0.59227000
 C                  6.70545759   -2.78302359    1.53741300
 C                  7.59017959   -1.98601259    0.79974700
 H                  8.26596659   -1.48575059   -1.18070500
 H                  6.67174459   -2.68077159    2.62037100
 C                 -0.44685641   -2.50396259   -0.05830400
 C                 -1.27493541   -2.86606559   -1.13031200
 C                 -0.43262941   -3.22551659    1.14754500
 C                 -2.13230241   -3.95886459   -0.95817200
 C                 -1.29532741   -4.31788459    1.26891300
 C                 -2.15796741   -4.69387559    0.23068100
 H                 -2.77739241   -4.25401459   -1.78205400
 H                 -1.29103241   -4.89358559    2.19256200
 C                  3.49978459    0.22227141   -0.95189500
 C                  4.42693759    0.50593141    0.06201300
 C                  3.84207759    0.29523241   -2.31264400
 C                  5.71335059    0.90493641   -0.31591600
 C                  5.14468359    0.68134241   -2.64245200
 C                  6.09045059    0.99843141   -1.65960700
 H                  6.44494659    1.11955441    0.45957200
 H                  5.42928059    0.72934941   -3.69167300
 C                  2.54439759   -4.61265359   -4.58194900
 H                  2.85109959   -3.69609859   -4.06119200
 H                  3.45717659   -5.19002059   -4.77338100
 H                  2.10202359   -4.33687259   -5.54432300
 C                  1.45278059   -6.90811359   -0.22187200
 H                  2.30985659   -7.59260659   -0.22928900
 H                  1.75460059   -6.02095159    0.34895400
 H                  0.62851359   -7.39488059    0.30841600
 C                 -2.09515941   -6.47661959   -3.81250500
 H                 -2.12370841   -7.08540059   -4.72569600
 H                 -2.70423041   -6.98108859   -3.05527900
 H                 -2.57966541   -5.52182359   -4.05294400
 C                  4.86771759   -4.51560459    1.71652600
 H                  4.93176359   -5.58477559    1.48095100
 H                  5.02606859   -4.38669059    2.79189500
 H                  3.84582959   -4.19643259    1.46891900
 C                  6.72541859   -3.08097959   -2.76199300
 H                  6.93807959   -4.08926459   -3.13671300
 H                  5.72852259   -2.80610359   -3.12793900
 H                  7.45268159   -2.39114659   -3.20150400
 C                  8.50263759   -1.00658159    1.49853100
 H                  9.32723459   -1.52443259    2.00726700
 H                  8.94573659   -0.29510359    0.79351800
 H                  7.96448259   -0.43536059    2.26443900
 C                  4.06649359    0.31321141    1.51304800
 H                  3.18815259    0.90145641    1.80395000
 H                  3.82571259   -0.74005759    1.70405700
 H                  4.89972059    0.59510441    2.16442200
 C                  2.84597859   -0.09213959   -3.37447100
 H                  1.89920859    0.45001441   -3.26314400
 H                  3.24012559    0.09985141   -4.37738100
 H                  2.61189359   -1.16205259   -3.28565000
 C                  7.48539059    1.42885841   -2.04609800
 H                  7.51193659    2.49332741   -2.31722700
 H                  8.19316059    1.28340941   -1.22289200
 H                  7.85019259    0.86711441   -2.91377900
 C                 -1.19259841   -2.13975159   -2.44842300
 H                 -1.36243241   -1.06212659   -2.33813200
 H                 -0.19272641   -2.26407259   -2.88287500
 H                 -1.92573541   -2.53176159   -3.16026300
 C                  0.53623459   -2.86078859    2.24220000
 H                  0.45132259   -1.80572359    2.52921900
 H                  0.37842759   -3.47646259    3.13326100
 H                  1.56460159   -3.01160659    1.88685800
 C                 -3.07530441   -5.88216359    0.39486700
 H                 -3.79890941   -5.71950859    1.20435200
 H                 -3.63987341   -6.08506459   -0.52119000
 H                 -2.51078441   -6.78751959    0.65097600
 Br                 1.55117458   -4.18109421    0.59746801

 Ni     0
S   1   1.00
      7.6200000              1.0000000
S   1   1.00
      2.2940000              1.0000000
S   1   1.00
      0.8760000              1.0000000
S   1   1.00
      0.1153000              1.0000000
S   1   1.00
      0.0396000              1.0000000
P   1   1.00
     23.6600000              1.0000000
P   1   1.00
      2.8930000              1.0000000
P   1   1.00
      0.9435000              1.0000000
P   1   1.00
      0.0840000              1.0000000
P   1   1.00
      0.0240000              1.0000000
D   3   1.00
     42.7200000              0.0372699
     11.7600000              0.1956103
      3.8170000              0.4561273
D   1   1.00
      1.1690000              1.0000000
D   1   1.00
      0.2836000              1.0000000
F   1   1.00
      3.1300000              1.0000000
****
Br     0 
S   2   1.00
      1.1590000             -3.0378769        
      0.7107000              3.3703735        
S   1   1.00
      0.1905000              1.0000000        
P   2   1.00
      2.6910000             -0.1189800        
      0.4446000              1.0424471        
P   1   1.00
      0.1377000              1.0000000        
P   1   1.00
      0.0376000              1.0000000        
D   1   1.00
      0.4340000              1.0000000      
****
N C H 0
6-31G*
****

Ni     0
Ni-ECP     2     10
d-ul potential
  3
1    469.9324331            -10.0000000
2     85.4236411            -69.4084805
2     21.2674984            -12.0951020
s-ul potential
  4
0    162.1686097              3.0000000
1    176.5333232             22.0253618
2     68.9562010            443.0181088
2     13.5792838            145.5696411
p-ul potential
  4
0     69.0181506              5.0000000
1    275.5955596              4.9882824
2     47.1315453            256.6945853
2     12.9874075             78.4754450
Br     0
Br-ECP     3     28
f-ul potential
  4
1    213.6143969            -28.0000000        
2     41.0585380           -134.9268852        
2      8.7086530            -41.9271913        
2      2.6074661             -5.9336420        
s-ul potential
  4
0     54.1980682              3.0000000        
1     32.9053558             27.3430642        
2     13.6744890            118.8028847        
2      3.0341152             43.4354876        
p-ul potential
  5
0     54.2563340              5.0000000        
1     26.0095593             25.0504252        
2     28.2012995             92.6157463        
2      9.4341061             95.8249016        
2      2.5321764             26.2684983        
d-ul potential
  5
0     87.6328721              3.0000000        
1     61.7373377             22.5533557        
2     32.4385104            178.1241988        
2      8.7537199             76.9924162        
2      1.6633189              9.4818270     




