%mem=104GB
%nprocshared=24
%chk=BS1-Ni_III_dtbbpy_Ph_Cl_THF2.chk
#P B3LYP/GenECP OPT=(MaxCycle=100) Freq=NoRaman SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ 

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

1 2
 Ni                -1.31198900   -0.23987600   -0.06182300
 C                  1.26374800    0.84334400   -0.14346600
 C                 -0.33481700    2.52446800   -0.07490100
 C                  2.28272500    1.78718800   -0.14044800
 C                  0.64565400    3.51058600   -0.06649200
 H                 -1.38412400    2.78200000   -0.04604900
 C                  1.99741100    3.15917800   -0.10261300
 H                  3.31116800    1.45077800   -0.16079500
 H                  0.32815900    4.54449600   -0.02983400
 C                  1.49369800   -0.61323700   -0.15760900
 C                  2.74516100   -1.21913400   -0.17512400
 C                  2.85809800   -2.61768200   -0.16687500
 H                  3.63705700   -0.60585500   -0.18924800
 C                  0.44322600   -2.67717200   -0.11967400
 C                  1.66367500   -3.34575800   -0.13837800
 H                 -0.50013200   -3.20962600   -0.08668000
 H                  1.66083800   -4.42794000   -0.12499900
 C                 -2.86036800    0.85259600   -0.19039000
 C                 -3.61756400    1.18454700    0.94641700
 C                 -3.32444900    1.30538900   -1.43845400
 C                 -4.80420900    1.91859200    0.83722200
 C                 -4.51116700    2.03963000   -1.55410600
 C                 -5.25837700    2.34501100   -0.41415500
 H                 -5.37470900    2.15857600    1.73230400
 H                 -4.84941500    2.37319200   -2.53309100
 Cl                -1.10208500   -0.56380800    2.98040300
 N                 -0.04914200    1.21423200   -0.11781500
 N                  0.35542200   -1.34487800   -0.13287700
 H                 -2.75490700    1.08924300   -2.34179000
 H                 -6.18085200    2.91410000   -0.49899000
 H                 -3.26806500    0.86243000    1.92468400
 C                  3.13535100    4.17972600   -0.09703200
 C                  4.24070700   -3.27253900   -0.18265300
 C                  4.01901800    3.93489400    1.14532600
 H                  3.43872600    4.04936500    2.06771600
 H                  4.45740300    2.93144800    1.14320100
 H                  4.84027500    4.66050100    1.16503700
 C                  3.98000400    3.99574500   -1.37656300
 H                  4.41523000    2.99268800   -1.43837400
 H                  3.37307500    4.15903200   -2.27449600
 H                  4.80310800    4.71938000   -1.38485900
 C                  2.61274100    5.62343000   -0.05448700
 H                  1.99233200    5.85711800   -0.92706700
 H                  2.02415600    5.81563200    0.84943100
 H                  3.46032000    6.31705800   -0.05349300
 C                  5.02215300   -2.81901900    1.06967900
 H                  5.15590600   -1.73256600    1.09586200
 H                  4.50134700   -3.11840400    1.98607900
 H                  6.01642400   -3.28036500    1.07412700
 C                  4.99459300   -2.82361400   -1.45328900
 H                  4.45585500   -3.12820900   -2.35794900
 H                  5.12746600   -1.73718900   -1.48662500
 H                  5.98907800   -3.28373600   -1.47709600
 C                  4.15411900   -4.80638300   -0.17906800
 H                  3.64964700   -5.18307400    0.71768100
 H                  3.62352800   -5.18618200   -1.05961900
 H                  5.16523900   -5.22705900   -0.19310700
 O                 -2.45354500   -1.89386700   -0.22933300
 C                 -3.02866600   -2.19104500   -1.54066100
 C                 -4.35970500   -2.88389900   -1.25478000
 C                 -4.75312500   -2.29755200    0.10939200
 C                 -3.41408900   -2.23506800    0.82305700
 H                 -3.17006800   -1.24544500   -2.06681300
 H                 -4.22307800   -3.96825100   -1.17773500
 H                 -5.09293900   -2.68214600   -2.04035600
 H                 -5.47651000   -2.91551600    0.64868000
 H                 -5.16498000   -1.28948500   -0.00661300
 H                 -3.11710300   -3.21039400    1.22478400
 H                 -3.31959900   -1.48330200    1.60292100
 H                 -2.30760700   -2.80891500   -2.08238200

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

Ni 0
SDD


