%nprocshared=12
%mem=20GB
%chk=NiIMes2_BrPh
#p SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full

Ni(IMes)2(BrPh) big basis

0 1
 C                 -0.03876400   -0.01325200   -0.15049300
 C                  1.01199000    0.73699400   -0.56019900
 C                  1.67268600   -1.46504600   -0.65676000
 N                  0.37247500   -1.34308300   -0.21291600
 N                  2.04043400   -0.15411700   -0.86302600
 Ni                 2.69473900   -3.00352300   -0.93233000
 C                  3.71108300   -4.51137700   -1.35748000
 N                  5.00657500   -4.83362000   -1.00750300
 N                  3.33309500   -5.59169700   -2.12179000
 C                  5.40481200   -6.05846100   -1.53962200
 C                  4.35086800   -6.53674400   -2.24293800
 H                  6.39089500   -6.46167500   -1.36803700
 H                  4.22288400   -7.44478000   -2.81199700
 H                 -1.02985700    0.26384300    0.17405400
 H                  1.13022300    1.80450800   -0.66660600
 C                  2.04379300   -5.75303500   -2.73120900
 C                  1.00694900   -6.33877600   -1.98780300
 C                  1.87603500   -5.37261800   -4.07158400
 C                 -0.20945700   -6.57504800   -2.63527000
 C                  0.63637400   -5.61524100   -4.67355000
 C                 -0.41304800   -6.22331700   -3.97492800
 H                 -1.01928300   -7.03872900   -2.07710200
 H                  0.48932000   -5.32326000   -5.71124000
 C                  5.85786500   -4.01404000   -0.19453400
 C                  6.37982200   -2.82819300   -0.73575400
 C                  6.16775300   -4.43333800    1.11137200
 C                  7.21124700   -2.04708000    0.07527300
 C                  6.99638200   -3.61476500    1.88472300
 C                  7.52380400   -2.41685400    1.38702200
 H                  7.61822000   -1.12471900   -0.33036800
 H                  7.23031700   -3.91907000    2.90333000
 C                 -0.46212000   -2.44965000    0.15645200
 C                 -0.98504400   -3.27587700   -0.85365400
 C                 -0.75301400   -2.66111300    1.51304000
 C                 -1.79666600   -4.34636000   -0.46865200
 C                 -1.56699400   -3.74977200    1.84921700
 C                 -2.09033600   -4.60638800    0.87598800
 H                 -2.20562600   -4.99555800   -1.23851500
 H                 -1.78938200   -3.93310900    2.89840300
 C                  3.33909200    0.26890400   -1.30407400
 C                  4.36189800    0.41395200   -0.35423400
 C                  3.53355300    0.57419500   -2.66103700
 C                  5.59663700    0.90486200   -0.79079300
 C                  4.78942400    1.04840000   -3.05350900
 C                  5.82943600    1.22670900   -2.13236900
 H                  6.39774000    1.02692100   -0.06581400
 H                  4.95917600    1.28386500   -4.10214600
 C                  2.99432400   -4.69113600   -4.81904600
 H                  3.26434100   -3.74974100   -4.32355000
 H                  3.90185600   -5.30642400   -4.84654900
 H                  2.70113900   -4.46750700   -5.84953900
 C                  1.19506800   -6.65042300   -0.52641500
 H                  2.08054600   -7.27435200   -0.35323700
 H                  1.34718400   -5.72033400    0.03462400
 H                  0.32238400   -7.16764100   -0.11612300
 C                 -1.75654500   -6.44464900   -4.62783300
 H                 -1.67206600   -6.50553800   -5.71832600
 H                 -2.23130400   -7.36484300   -4.26854500
 H                 -2.44237700   -5.61677100   -4.39950700
 C                  5.63779300   -5.72974900    1.67452100
 H                  6.28735700   -6.57495000    1.40866900
 H                  5.58645700   -5.68364200    2.76685400
 H                  4.63684200   -5.95106400    1.29749900
 C                  6.02985700   -2.38494600   -2.13236100
 H                  6.07975400   -3.21590600   -2.84554000
 H                  4.99960800   -2.00721300   -2.15616800
 H                  6.69967000   -1.59042400   -2.47279100
 C                  8.42297800   -1.55817400    2.24507700
 H                  9.41056300   -2.02077800    2.37627200
 H                  8.57797000   -0.56942500    1.79977500
 H                  8.00073800   -1.41557900    3.24717200
 C                  4.13893400    0.00513200    1.07823700
 H                  3.27297500    0.51733200    1.51617600
 H                  3.93237500   -1.07047500    1.12950700
 H                  5.01727300    0.22225900    1.69339200
 C                  2.42407500    0.36551600   -3.66121500
 H                  1.54219100    0.97309100   -3.42384500
 H                  2.75247000    0.62394700   -4.67276500
 H                  2.09744600   -0.68195200   -3.66110700
 C                  7.19009700    1.69847300   -2.58639500
 H                  7.11529900    2.43459400   -3.39505000
 H                  7.75414200    2.15118200   -1.76351900
 H                  7.78711700    0.85865900   -2.96856600
 C                 -0.65809800   -3.03381800   -2.30430000
 H                 -0.78357000   -1.97867300   -2.57571500
 H                  0.39071400   -3.29080500   -2.50050300
 H                 -1.29201800   -3.64018300   -2.95654700
 C                 -0.21643000   -1.74567700    2.58608000
 H                 -0.83258200   -0.84196100    2.68683400
 H                 -0.20696100   -2.25097700    3.55669800
 H                  0.80344000   -1.42537800    2.35895100
 C                 -2.93032800   -5.80264400    1.25600000
 H                 -3.28744800   -5.73408400    2.28912200
 H                 -3.80291900   -5.90567600    0.59967300
 H                 -2.35181100   -6.73243100    1.16831100
 Br                 2.69931600   -3.69755100    1.82507500
 C                  2.68746600   -4.14713200    3.75412900
 C                  2.73284700   -5.48572900    4.15220000
 C                  2.63005000   -3.12316900    4.70320500
 C                  2.71903500   -5.79915300    5.51508000
 H                  2.77973400   -6.27507700    3.40729300
 C                  2.61658800   -3.44641800    6.06384700
 H                  2.59324500   -2.08513800    4.38467700
 C                  2.66037300   -4.78245900    6.47265700
 H                  2.75422900   -6.84067700    5.82572700
 H                  2.57128000   -2.65048900    6.80345100
 H                  2.64939600   -5.02969300    7.53082400

 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
6-311+G(d,p)
****

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        


