%mem=104GB
%nprocshared=24
%chk=BS1-Ni_III_dtbbpy_Ph_Cl_THF-t2.chk
#P B3LYP/GenECP OPT=(MaxCycle=100) Freq=NoRaman SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ 

[NiIII(dtbbpy)(Ph)Cl(THF)] Optimization

1 2
 Ni                -1.24483900   -1.11211500   -0.59526100
 C                  0.60533700    1.02566500   -0.22031300
 C                 -1.56321400    1.76650100   -0.01197000
 C                  1.08078700    2.32405400   -0.03417500
 C                 -1.16281700    3.07159700    0.19285600
 H                 -2.61405900    1.51188000   -0.00824600
 C                  0.18942800    3.39353100    0.16942600
 H                  2.14650300    2.50859200   -0.05284100
 H                 -1.92575000    3.82087100    0.35728100
 C                  1.46255600   -0.15519800   -0.40383500
 C                  2.84224000   -0.09679800   -0.32619100
 C                  3.61786200   -1.24597600   -0.48615200
 H                  3.32701400    0.85210000   -0.13643000
 C                  1.52539900   -2.43825800   -0.81165400
 C                  2.92501100   -2.44030300   -0.73967200
 H                  0.96573000   -3.34306700   -1.01884900
 H                  3.44804300   -3.37684000   -0.88363600
 C                 -3.07050580   -0.54172961   -0.89126292
 C                 -3.97359280   -0.50951932    0.17057427
 C                 -3.37249895   -0.03004913   -2.14722267
 C                 -5.21610378    0.10302940   -0.03660330
 C                 -4.61687035    0.58288653   -2.33317955
 C                 -5.53448037    0.65028605   -1.28067645
 H                 -5.93046260    0.14450825    0.78149027
 H                 -4.86526390    0.99699005   -3.30629616
 Cl                -1.71427575   -2.87470486   -1.85820895
 N                 -0.71987300    0.77171800   -0.22793400
 N                  0.80018900   -1.32425000   -0.63856000
 H                 -2.66257430   -0.08824187   -2.96735250
 H                 -6.50122464    1.12008203   -1.43463938
 H                 -3.72253205   -0.93756558    1.13401617
 C                  0.68648000    4.82416100    0.34660500
 C                  5.14019500   -1.12268300   -0.38646600
 C                  1.64729300    4.88151900    1.55152700
 H                  1.13858700    4.57875600    2.47358700
 H                  2.51771000    4.23292400    1.41075900
 H                  2.00987800    5.90708600    1.68157800
 C                  1.43901700    5.24156000   -0.93675500
 H                  2.30402200    4.59889600   -1.13049000
 H                  0.77818300    5.19837400   -1.81053300
 H                  1.80065800    6.27033400   -0.83281500
 C                 -0.46977700    5.80818500    0.58504400
 H                 -1.16513000    5.83134600   -0.26225200
 H                 -1.03556900    5.56106200    1.49016600
 H                 -0.06631700    6.81782700    0.71047800
 C                  5.51223700   -0.59889200    1.02010400
 H                  5.08553700    0.39065600    1.21644100
 H                  5.16208100   -1.28301800    1.80094700
 H                  6.60140200   -0.51472900    1.10503300
 C                  5.62809000   -0.12178100   -1.45737000
 H                  5.36785200   -0.46568200   -2.46446300
 H                  5.19467600    0.87409700   -1.31408400
 H                  6.71809900   -0.02409000   -1.40083600
 C                  5.84107000   -2.46901100   -0.61207000
 H                  5.53784100   -3.21401800    0.13187500
 H                  5.63599800   -2.87215900   -1.60950300
 H                  6.92411400   -2.33185500   -0.52465800
 O                 -1.52186756   -1.70478651    1.34337885
 C                 -1.18549547   -0.84281820    2.46476069
 C                 -1.52845332   -1.68111903    3.68453575
 C                 -1.08502904   -3.08137711    3.23680926
 C                 -1.44786707   -3.11129630    1.74889653
 H                 -0.11664187   -0.60149611    2.42198249
 H                 -2.60834985   -1.65513955    3.86651680
 H                 -1.01300919   -1.33353045    4.58396317
 H                 -1.57875136   -3.88387795    3.79013869
 H                 -0.00225725   -3.19059056    3.36440593
 H                 -2.42911740   -3.54630572    1.54867334
 H                 -0.70009375   -3.61333057    1.13490811
 H                 -1.77142106    0.07139893    2.35818349

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

Ni 0
SDD


