%nprocshared=28
%mem=115GB
%chk=TS_CHAA_Ni_2.chk
#p opt=(calcfc,ts,noeigentest) freq b3lyp/genecp
scrf=(solvent=generic,read,pcm) empiricaldispersion=gd3bj

TS_CHAA_Ni_2

1 2
 Ni                -2.11708200    0.01053100    0.42191200
 N                 -3.26955600    1.48087400   -0.56523000
 N                 -1.24560600    1.65997300    1.43205500
 N                 -1.10187300   -1.43939400    1.59429000
 N                 -3.12811000   -1.65364900   -0.39654300
 C                 -1.31895800   -2.71898800    0.88707900
 H                 -0.66717400   -2.71748700    0.00811700
 H                 -1.05117500   -3.58237400    1.50996600
 C                 -2.78270400   -2.81497000    0.45228200
 H                 -3.43426700   -2.78542200    1.33259700
 H                 -2.96512800   -3.76577700   -0.06444100
 C                 -1.57262100    2.83387600    0.59517900
 H                 -1.38830200    3.77803500    1.12396200
 H                 -0.91679200    2.80032200   -0.28011800
 C                 -3.03576100    2.75113600    0.15597500
 H                 -3.68833500    2.75463100    1.03609500
 H                 -3.29941700    3.62245600   -0.45689400
 C                  0.19564400    1.48892400    1.71137400
 H                  0.58734600    2.37557200    2.23010000
 H                  0.70276900    1.41202900    0.74554400
 C                  0.48528300    0.24067300    2.55380300
 H                  1.52865900    0.30640800    2.88288200
 H                 -0.12127800    0.26063600    3.47076400
 C                  0.31616800   -1.11030400    1.84820900
 H                  0.78383500   -1.89803700    2.45608100
 H                  0.82020100   -1.08968800    0.87808000
 C                 -4.57591100   -1.46110000   -0.61419600
 H                 -5.00749800   -2.34561500   -1.10375900
 H                 -5.04647800   -1.37104400    0.37150600
 C                 -4.88457800   -0.21490100   -1.45315600
 H                 -4.30001200   -0.23761500   -2.38337400
 H                 -5.93589400   -0.27840800   -1.75547100
 C                 -4.69302500    1.13569800   -0.75234500
 H                 -5.15648500    1.10820200    0.24026600
 H                 -5.20176600    1.92066800   -1.32966900
 H                 -2.82122900    1.53751800   -1.48095400
 H                 -2.67102000   -1.76548900   -1.30282100
 H                 -1.73711700    1.75098700    2.32311800
 H                 -1.58832000   -1.47859600    2.49192900
 Cl                -0.42408100   -0.01763700   -1.47038700
 C                  1.58438300   -0.02212300   -2.67832700
 H                  1.44506800    0.89418200   -3.24589700
 H                  1.44219300   -0.93635400   -3.24850300
 C                  2.61077300   -0.02485000   -1.59387300
 H                  2.48341000   -0.90911500   -0.95743400
 H                  2.47891300    0.85261500   -0.94886800
 C                  4.06726300   -0.01847600   -2.13643500
 H                  4.21039600    0.86706900   -2.76645900
 H                  4.21566900   -0.89793200   -2.77370500
 C                  5.06655800   -0.02009900   -1.00388300
 C                  5.52026800   -1.22536900   -0.45097100
 C                  5.51015900    1.18336700   -0.43892500
 C                  6.39731400   -1.22993300    0.63524800
 H                  5.18425600   -2.16697200   -0.87916800
 C                  6.38715200    1.18445300    0.64732400
 H                  5.16627000    2.12634400   -0.85775500
 C                  6.83389100   -0.02363000    1.18855400
 H                  6.74213800   -2.17449800    1.04712800
 H                  6.72405400    2.12771700    1.06863200
 H                  7.51841600   -0.02497000    2.03205500

C H N Cl
6-31G(d)
****
Ni
lanl2dz
****

Ni
lanl2dz

eps=43.310
epsinf=1.880








