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

[NiI(dtbbpy)(THF)] Optimization

1 2
 Ni                -1.64258300    1.05710500    0.10410300
 C                  1.19423100    0.52149100    0.02494300
 C                  0.84723000    2.80795700    0.03739000
 C                  2.57374500    0.70746600   -0.02214200
 C                  2.21497300    3.06366400   -0.00978100
 H                  0.11584900    3.60921700    0.06434400
 C                  3.12156700    1.99793900   -0.04116700
 H                  3.22934700   -0.15391300   -0.04550500
 H                  2.55054600    4.09294500   -0.02158500
 C                  0.54463500   -0.80915100    0.04583400
 C                  1.25063900   -2.00939000    0.03328700
 C                  0.57922200   -3.23954200    0.05736700
 H                  2.33273600   -1.98862900    0.00460200
 C                 -1.46492200   -1.95331000    0.10358200
 C                 -0.81897200   -3.18527500    0.09458700
 H                 -2.54616800   -1.87797500    0.12914400
 H                 -1.41963100   -4.08588700    0.11613000
 N                  0.33781300    1.57064100    0.05449300
 N                 -0.81189900   -0.78229200    0.07971800
 C                  4.63964800    2.18370800   -0.09576000
 C                  1.37148800   -4.54840000    0.03407800
 C                  5.27495500    1.50846700    1.13877300
 H                  4.89836000    1.95392200    2.06664900
 H                  5.06540500    0.43396800    1.16910000
 H                  6.36337700    1.63702600    1.11548500
 C                  5.18058000    1.52032700   -1.38074200
 H                  4.96129600    0.44763000   -1.40927400
 H                  4.74162100    1.97990400   -2.27370200
 H                  6.26876500    1.64193000   -1.43395600
 C                  5.03952900    3.66696700   -0.10332800
 H                  4.63408700    4.19286000   -0.97493700
 H                  4.69845100    4.18436000    0.80042100
 H                  6.13106200    3.75018100   -0.14264700
 C                  2.33795000   -4.57992700    1.23755000
 H                  3.05604400   -3.75383600    1.20704200
 H                  1.78868500   -4.51766000    2.18396700
 H                  2.90672200   -5.51700800    1.23401300
 C                  2.18273300   -4.61652400   -1.27802100
 H                  1.51962400   -4.59592100   -2.15048000
 H                  2.88351300   -3.77946700   -1.36532000
 H                  2.76265900   -5.54626000   -1.31132200
 C                  0.45428800   -5.77847700    0.10972300
 H                 -0.13820400   -5.78714100    1.03163800
 H                 -0.23313100   -5.82670700   -0.74230700
 H                  1.06325700   -6.68888000    0.09662800
 O                 -3.60990600    0.16527300    0.00655600
 C                 -4.25876000    0.26731400   -1.28315400
 C                 -5.73699400    0.04002200   -0.99266400
 C                 -5.89311400    0.74735600    0.36154800
 C                 -4.57304600    0.42330700    1.06438700
 H                 -4.07832300    1.26734400   -1.69353500
 H                 -5.94787300   -1.03174600   -0.89702400
 H                 -6.38173800    0.45418900   -1.77309400
 H                 -6.75965100    0.40331500    0.93328600
 H                 -5.98364800    1.82842300    0.21148600
 H                 -4.63883000   -0.48580500    1.67345800
 H                 -4.19755000    1.24624800    1.67497600
 H                 -3.80375200   -0.48058800   -1.93843300

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

Ni 0
SDD


