%nprocshared=20
%mem=41GB
#p opt=(maxstep=17) freq=noraman b3lyp genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=512)

opt freq

1 1
 C                  1.81219596    1.96131313   -0.73178258
 C                  0.84099874    0.99258452   -0.49826967
 C                  1.23133562   -0.16269796    0.28407432
 C                  2.57524488   -0.29107290    0.78796157
 C                  3.50091235    0.68792448    0.52097990
 C                  3.11207628    1.81035842   -0.24167189
 H                  1.55626791    2.84540972   -1.30635070
 H                  2.82844602   -1.16935529    1.37148499
 H                  4.51759426    0.60503331    0.88813889
 H                  3.84643885    2.58104053   -0.45707237
 C                  0.33547776   -1.14431463    0.55821689
 C                 -0.57532232    1.17875535   -0.97931888
 H                 -1.03491417    0.20980473   -1.19939838
 H                 -0.56502279    1.75556172   -1.90686496
 C                 -1.35731557    1.88484809    0.11317756
 C                 -1.70381024    3.18178622    0.15488861
 H                 -1.61252092    1.24978938    0.96101311
 C                 -2.46956156    3.73153885    1.33401578
 H                 -1.90914363    4.54853622    1.80875209
 H                 -3.42766158    4.15854811    1.00900780
 H                 -2.67147194    2.96748995    2.09087220
 C                 -1.38253720    4.20034275   -0.90934363
 H                 -0.70078927    4.96232061   -0.50776815
 H                 -0.92021201    3.77587751   -1.80381912
 H                 -2.29322485    4.72924752   -1.21844060
 C                 -0.51251138   -2.07978398    0.82358142
 H                 -1.09974013   -1.96740477    1.73889886
 Br                -0.82734702   -3.62746838   -0.25050029

C H 0
6-31G*
****
Br 0
LanL2DZ
D 1 1.0
0.428 1.0
****

Br 0
LanL2DZ






