%nprocshared=20
%mem=41GB
#p b3lyp genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024)

single point

0 1
 C                  0.54829200   -2.11413100   -0.54967600
 C                 -0.60029100   -1.50763600   -0.01387700
 C                 -1.63907000   -2.28678700    0.51039700
 C                 -0.36645900   -4.28146500   -0.03858600
 H                 -2.52392800   -1.82144600    0.93603500
 H                 -0.28066900   -5.36465000   -0.03927300
 C                 -0.47230200   -0.04504200   -0.10969400
 C                  1.51068600   -1.07991100   -1.08320200
 H                  1.51565400   -1.08971700   -2.18061500
 H                  2.54031500   -1.26289300   -0.75842400
 C                  0.95223300    0.28110900   -0.54172800
 H                  0.93010600    1.02875900   -1.34325600
 C                  1.83743300    0.82226500    0.57764700
 C                  1.56066200    0.66116400    1.87484500
 H                  2.23664300    1.02776800    2.64337200
 H                  0.65163200    0.17453200    2.21529100
 C                  3.08385800    1.52421300    0.09839400
 H                  2.82010500    2.42512000   -0.47260600
 H                  3.72966900    1.82147200    0.93025900
 H                  3.66803200    0.88585200   -0.57799900
 C                 -1.51423600   -3.67605900    0.49341400
 H                 -2.30926000   -4.29353000    0.90212800
 C                  0.66979500   -3.50240700   -0.56297800
 H                  1.55855600   -3.97429000   -0.97425800
 C                 -1.45859500    0.82750600    0.12348700
 H                 -2.46519700    0.54947400    0.41051800
 Br                -1.23723600    2.72750400   -0.02282000

-C -H -P -O 0
6-311+G(d,p)
****
Br 0
LANL2DZ
D 1 1.0
0.428 1.0
****

Br 0
LANL2DZ



