%mem=90GB
%nprocshared=24
%chk=BS1-Ni_I_dtbbpy_PhCl_p.chk
#P B3LYP/GenECP SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ Stable=Opt

Opt 

1 2
 Ni                 0.97334700    1.20932100    0.03752300
 C                 -1.74323200    0.43270100   -0.04936100
 C                 -1.60575400    2.74697000   -0.08397600
 C                 -3.13059000    0.49436700   -0.12469600
 C                 -2.98950500    2.87573800   -0.14798500
 H                 -0.96101600    3.62000600   -0.07129100
 C                 -3.79321600    1.73069100   -0.17309100
 H                 -3.70501200   -0.42268000   -0.14805900
 H                 -3.41674500    3.86948300   -0.18176200
 C                 -0.97456800   -0.83377100    0.02153500
 C                 -1.56209100   -2.09341600    0.06264600
 C                 -0.77196100   -3.25179900    0.13004100
 H                 -2.64093600   -2.18041200    0.04730600
 C                  1.14402300   -1.77865100    0.11685100
 C                  0.61370400   -3.06493800    0.15667500
 H                  2.21719700   -1.61414800    0.13083400
 H                  1.29679400   -3.90294600    0.20710700
 C                  3.40003000    1.26818600   -0.12715800
 C                  2.63491800    2.30953400   -0.71405400
 C                  3.52628300    1.22467500    1.27090100
 C                  2.02066200    3.28293200    0.10818000
 C                  2.93247100    2.20154000    2.08086800
 C                  2.17459500    3.22505200    1.50481800
 H                  1.45610800    4.08990700   -0.34782600
 H                  3.04997400    2.15174200    3.15874400
 N                 -0.98876400    1.56047000   -0.03548900
 N                  0.37440300   -0.68352700    0.05125600
 H                  4.08180200    0.40863800    1.71900900
 H                  1.69817500    3.97382900    2.12983600
 H                  2.58628600    2.39942400   -1.79574500
 C                 -5.32038400    1.77839200   -0.24576500
 C                 -1.43445500   -4.62974400    0.16872300
 C                 -5.78720300    1.03091800   -1.51360100
 H                 -5.38382900    1.50149500   -2.41747900
 H                 -5.47567100   -0.01866000   -1.50842800
 H                 -6.88105900    1.05550600   -1.57524100
 C                 -5.90176700    1.08599900    1.00646500
 H                 -5.59519500    0.03680000    1.07326700
 H                 -5.57783700    1.59446200    1.92169100
 H                 -6.99665900    1.11380800    0.96972800
 C                 -5.85079400    3.21892600   -0.30153200
 H                 -5.57090100    3.79074800    0.59043300
 H                 -5.48335400    3.75385100   -1.18457300
 H                 -6.94439700    3.20089000   -0.35458400
 C                 -2.27934900   -4.81520900   -1.11069400
 H                 -3.06938300   -4.06134800   -1.19343600
 H                 -1.65239000   -4.75120700   -2.00734000
 H                 -2.75731500   -5.80128800   -1.09857800
 C                 -2.34967600   -4.71122300    1.40958900
 H                 -1.77246400   -4.58075200    2.33204100
 H                 -3.13503100   -3.94840300    1.38941400
 H                 -2.83600100   -5.69255200    1.44719900
 C                 -0.40168500   -5.76470100    0.24319800
 H                  0.26285500   -5.76766600   -0.62819600
 H                  0.21439700   -5.69569900    1.14680300
 H                 -0.92229000   -6.72778100    0.26812300
 Cl                 4.21946680    0.10827698   -1.16674176

H C N Cl 0
6-31G*
****
Ni 0
SDD
****

Ni 0
SDD

--link1--
%mem=90GB
%nprocshared=24
%chk=BS1-Ni_I_dtbbpy_PhCl_p.chk
#P B3LYP/GenECP OPT=(MaxCycle=100) Freq=NoRaman SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ Geom=Check Guess=Read

Opt 

1 2

H C N Cl 0
6-31G*
****
Ni 0
SDD
****

Ni 0
SDD


