%nprocshared=12
%mem=20GB
%chk=NiIMes2_ossts_PhBr_t_bb
#p SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full

Ni(IMes)2 PhBr halide abstraction ts big basis - triplet

0 3
 C                 -3.76775300    3.33531400    0.03219000
 C                 -2.67716600    4.09016500   -0.24317200
 C                 -2.04099600    1.89204600   -0.41076300
 N                 -3.36755900    2.00463300   -0.07205800
 N                 -1.63849400    3.19966200   -0.50960800
 Ni                -0.96711700    0.35347800   -0.64191500
 C                  0.14536900   -1.11767000   -1.11024700
 N                  1.41343500   -1.44274700   -0.69018900
 N                 -0.15207900   -2.12479500   -1.99176600
 C                  1.87755600   -2.60890600   -1.29348700
 C                  0.89014000   -3.04162800   -2.11447700
 H                  2.85612600   -3.01069700   -1.08137400
 H                  0.82474500   -3.89923900   -2.76605200
 H                 -4.77959700    3.60920600    0.28715100
 H                 -2.53596100    5.15946600   -0.27851500
 C                 -1.39610500   -2.24391100   -2.69941700
 C                 -2.50079600   -2.80713300   -2.04426900
 C                 -1.45423800   -1.82440700   -4.03925400
 C                 -3.67642200   -2.98318400   -2.78298000
 C                 -2.65484100   -2.00634000   -4.73103700
 C                 -3.77267900   -2.59220000   -4.12191400
 H                 -4.53941700   -3.42558200   -2.29221800
 H                 -2.72075500   -1.68167500   -5.76756000
 C                  2.17349300   -0.67903600    0.26017500
 C                  2.68973700    0.56433400   -0.12720100
 C                  2.36776700   -1.19782700    1.55212900
 C                  3.37751000    1.31702500    0.83344500
 C                  3.06629900   -0.41445000    2.47306800
 C                  3.56326900    0.85160900    2.13786300
 H                  3.76942000    2.29083800    0.55141800
 H                  3.19963100   -0.78812400    3.48585200
 C                 -4.25924800    0.89630400    0.12131800
 C                 -4.68369200    0.16272800   -0.99977100
 C                 -4.71485400    0.60555100    1.41687600
 C                 -5.57520600   -0.89327700   -0.79106300
 C                 -5.60216400   -0.46610500    1.57473700
 C                 -6.03760200   -1.22972800    0.48686700
 H                 -5.91764800   -1.46550900   -1.64957500
 H                 -5.95713900   -0.70890200    2.57406300
 C                 -0.32231500    3.62904800   -0.89364100
 C                  0.63304700    3.88507000    0.10366800
 C                 -0.05070200    3.82412800   -2.25549800
 C                  1.87547700    4.38418500   -0.29706200
 C                  1.21019100    4.31902700   -2.60947500
 C                  2.17900900    4.61545900   -1.64531800
 H                  2.62773800    4.58929900    0.46151000
 H                  1.43841800    4.47249800   -3.66190000
 C                 -0.25962600   -1.17415200   -4.69191600
 H                  0.08248300   -0.31316700   -4.10438800
 H                  0.58942300   -1.86456900   -4.76680400
 H                 -0.50424000   -0.82791100   -5.70078400
 C                 -2.43536200   -3.15716100   -0.58061900
 H                 -1.58855700   -3.81745600   -0.35638600
 H                 -2.29458800   -2.24564800    0.01492400
 H                 -3.35465600   -3.65113700   -0.25180400
 C                 -5.06745200   -2.74464000   -4.88377800
 H                 -4.90113200   -3.16903300   -5.88119800
 H                 -5.77333900   -3.39127100   -4.35194600
 H                 -5.55453800   -1.77052100   -5.02729200
 C                  1.82215400   -2.54743300    1.94551700
 H                  2.40243900   -3.36515700    1.49821000
 H                  1.84496100   -2.67263700    3.03144900
 H                  0.78588600   -2.65938800    1.61340900
 C                  2.48943600    1.09449500   -1.52356300
 H                  2.67029600    0.32034000   -2.27849300
 H                  1.45719200    1.43936300   -1.65580100
 H                  3.15864200    1.93500300   -1.72261500
 C                  4.27543600    1.68678300    3.17538600
 H                  5.17667100    1.18233800    3.54721000
 H                  4.57746100    2.65957800    2.77279700
 H                  3.62896900    1.86662200    4.04396700
 C                  0.32862400    3.59505700    1.55093800
 H                 -0.54143100    4.16343900    1.90285100
 H                  0.09163100    2.53316000    1.68549800
 H                  1.18206700    3.84350300    2.18925000
 C                 -1.07765600    3.46578300   -3.29984300
 H                 -2.02424400    3.99598000   -3.13946400
 H                 -0.71768700    3.70394100   -4.30543900
 H                 -1.30342800    2.39254700   -3.25757900
 C                  3.53527900    5.15100500   -2.03835900
 H                  3.65527300    5.18620800   -3.12609100
 H                  3.69034700    6.16624800   -1.65053500
 H                  4.34181900    4.52855500   -1.63080300
 C                 -4.18516400    0.48827700   -2.38425300
 H                 -4.18067600    1.56840700   -2.56976900
 H                 -3.15400700    0.13559700   -2.50662200
 H                 -4.80388300    0.00619300   -3.14583300
 C                 -4.27588900    1.42557200    2.60451100
 H                 -4.78743100    2.39658700    2.63431200
 H                 -4.50071000    0.90349100    3.53993700
 H                 -3.19945200    1.61643300    2.57115800
 C                 -6.97339900   -2.40040000    0.67516000
 H                 -7.44440400   -2.38696600    1.66374200
 H                 -7.76747200   -2.40264500   -0.08120700
 H                 -6.43584900   -3.35351400    0.57863300
 Br                -0.94391000   -0.15693700    1.93818100
 C                 -0.37315400   -0.48837400    4.00780900
 C                 -0.52536600   -1.73962600    4.60269900
 C                  0.32119900    0.52922000    4.66126300
 C                  0.02084000   -1.97357700    5.87209900
 H                 -1.05355800   -2.53578100    4.08123700
 C                  0.86431000    0.29504600    5.93057400
 H                  0.45212900    1.49591800    4.17844500
 C                  0.71718000   -0.95804200    6.53593900
 H                 -0.09565800   -2.94902400    6.34098100
 H                  1.40552200    1.08795900    6.44375900
 H                  1.14390300   -1.14243200    7.51879100

 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        


