%nprocshared=24
%mem=120GB
#p wb97xd/genecp scrf=(solvent=dichloromethane,pcm) scf=(xqc,maxcyc=400)

BAr4F contraion with B QM

-1 1
 F                0    3.39750500    3.37724400   -1.84595600 L
 F                0   -3.54954200   -4.46706100    1.95328900 L
 F                0    3.39750300   -3.37724700    1.84595400 L
 F                0    3.37275700    4.96010500   -0.25198400 L
 F                0   -1.97166600   -4.48903900    3.55989000 L
 F                0   -1.39727200   -4.82207700    1.41426700 L
 F                0   -3.39750500   -1.84595300   -3.37724600 L
 F                0   -3.37275500   -0.25198100   -4.96010600 L
 F                0   -4.95581300   -0.22743700   -3.35843800 L
 F                0    4.95581000   -3.35844100    0.22743900 L
 C                0   -1.16443600   -2.07673900    1.19137800 L
 H                0   -0.60794200   -2.74041700    0.54737400 L
 C                0    1.00340700   -1.08134300   -0.68078200 L H 50   0.0000
 C                0   -1.83636100    0.15472600    1.85159000 L
 H                0   -1.75971700    1.22897400    1.73519300 L
 C                0    1.83636300    1.85158900   -0.15472600 L
 H                0    1.75971900    1.73519200   -1.22897400 L
 C                0   -1.00340700    0.68078300   -1.08134200 L H 50   0.0000
 C                0    1.83636100   -1.85159000    0.15472500 L
 H                0    1.75971800   -1.73519300    1.22897400 L
 C                0   -1.83636200   -0.15472400   -1.85158900 L
 H                0   -1.75971900   -1.22897300   -1.73519300 L
 C                0    2.07517600    2.10868500    2.62850000 L
 C                0    2.85542900    2.89893600    1.77334200 L
 C                0   -2.07517400    2.62850200   -2.10868500 L
 C                0   -2.75089300    0.38189700   -2.77200300 L
 C                0    2.75089100   -2.77200500   -0.38189600 L
 C                0   -2.85542700    1.77334500   -2.89893700 L
 H                0   -3.56021000    2.19410500   -3.60716400 L
 C                0    2.07517400   -2.10868700   -2.62850100 L
 C                0    3.62678300    3.62396900   -0.50316200 L
 C                0    2.85542500   -2.89893900   -1.77334300 L
 H                0    3.56020800   -3.60716700   -2.19410400 L
 C                0   -2.75089200   -0.38189500    2.77200500 L
 C                0   -2.85542700   -1.77334200    2.89893800 L
 H                0   -3.56021000   -2.19410200    3.60716600 L
 F                0    3.37275200   -4.96010800    0.25198300 L
 C                0    1.16443600    1.19137800    2.07673900 L
 H                0    0.60794100    0.54737500    2.74041700 L
 C                0   -2.07517600   -2.62850000    2.10868600 L
 C                0    1.00340800    1.08134200    0.68078200 L H 50   0.0000
 C                0    1.16443400   -1.19137900   -2.07674000 L
 H                0    0.60794000   -0.54737500   -2.74041700 L
 C                0    2.75089400    2.77200300    0.38189500 L
 C                0   -1.16443500    2.07674000   -1.19137800 L
 H                0   -0.60793900    2.74041800   -0.54737400 L
 C                0   -2.24488400   -4.12105700    2.25493700 L
 C                0   -3.62678200   -0.50315900   -3.62397000 L
 C                0   -2.24488100    4.12105900   -2.25493600 L
 B                0    0.00000000    0.00000000    0.00000000 H
 C                0    3.62678000   -3.62397200    0.50316100 L
 C                0    2.24488100   -2.25493800   -4.12105800 L
 F                0   -1.97166300    4.48904100   -3.55989000 L
 C                0   -3.62678000    0.50316200    3.62397200 L
 F                0   -3.37275300    0.25198300    4.96010800 L
 F                0   -4.95581100    0.22744100    3.35844000 L
 F                0   -3.39750200    1.84595600    3.37724700 L
 F                0    1.97166200   -3.55989200   -4.48903900 L
 F                0    1.39726900   -1.41426800   -4.82207800 L
 F                0    3.54953900   -1.95329100   -4.46706300 L
 H                0    3.56021200    3.60716400    2.19410200 L
 C                0    2.24488400    2.25493600    4.12105800 L
 F                0    1.97166700    3.55989000    4.48903900 L
 F                0    3.54954200    1.95328800    4.46706200 L
 F                0    4.95581300    3.35843600   -0.22744100 L
 F                0   -1.39726800    4.82207800   -1.41426700 L
 F                0   -3.54953900    4.46706400   -1.95328800 L
 F                0    1.39727200    1.41426700    4.82207700 L
 C                0   -1.00340800   -0.68078200    1.08134300 L H 50   0.0000

-C -N -O -P -H -F -Br -B 0 
6-31g(d)
*****
-Cu 0
lanl2dz 
F  1  1.0
3.525    1.0000
*****

-Cu 0    
lanl2dz 



 
