%nproc=20
%Mem=40000MB
%Chk=AC01-Br-TS1-2-5exo
#p SCRF=(PCM,Solvent=Dichloromethane) B3LYP genecp opt=(modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm scf(maxcyc=100) gfinput gfprint

opt freq

1 1
 C                  2.61750400    0.88148100   -1.10464200
 C                  1.70459100    0.20982700   -0.25584400
 C                  1.94787900   -1.10701200    0.20330200
 C                  4.01676600   -1.14661500   -1.09429100
 H                  1.24501800   -1.60878100    0.87389600
 H                  4.91515700   -1.66793800   -1.42543600
 C                  0.50107600    0.88223200    0.13637500
 C                 -0.70278100    1.09236200    0.50642000
 C                  2.37763700    2.32816500   -1.49851200
 H                  1.88065200    2.36968100   -2.48666200
 H                  3.35774300    2.82158800   -1.63889600
 C                  1.53663100    3.07717300   -0.48069400
 H                  0.61525000    3.54600800   -0.84524900
 C                  1.88543200    3.28947000    0.82413500
 C                  3.15481800    2.75046000    1.43837200
 H                  3.64078000    3.52605700    2.05860500
 H                  2.91994000    1.90529300    2.11492600
 H                  3.88157900    2.38966900    0.69386300
 C                  0.99684700    4.07679500    1.75584300
 H                  0.69723800    3.46005900    2.62439100
 H                  1.54797800    4.94675200    2.16275600
 H                  0.07913100    4.43577500    1.26299100
 P                 -2.61792600   -2.88535500   -0.01136900
 C                 -4.04856200   -3.08301800    1.12558300
 H                 -4.52879200   -4.06237800    0.95721200
 H                 -3.69704700   -3.01714700    2.16787700
 H                 -4.77671000   -2.27717700    0.94015900
 C                 -1.51560900   -4.31862800    0.32425900
 H                 -2.07216100   -5.26270600    0.19537400
 H                 -0.66328900   -4.29079300   -0.37336400
 H                 -1.13536700   -4.24971200    1.35619100
 C                 -3.28892000   -3.15827600   -1.70089300
 H                 -4.00379000   -2.35532200   -1.94264300
 H                 -2.46227100   -3.13329500   -2.42922900
 H                 -3.79840500   -4.13610600   -1.74958000
 Au                -1.52890000   -0.86912900    0.22657500
 C                  3.09979300   -1.78352500   -0.23119200
 H                  3.25705563   -2.80638231    0.04071126
 C                  3.77059300    0.17633400   -1.51888600
 H                  4.49503397    0.59798051   -2.18394201
 Br                -1.92274676    2.44263963    1.08653538

7 12 F
7 14 F

C H P 0
6-31G*
****
Br 0
LANL2DZ
D 1 1.0
0.428 1.0
****
Au 0
SDD 
****

Br 0
LANL2DZ
Au 0
SDD

--link1--
%nproc=20
%Mem=40000MB
%Chk=AC01-Br-TS1-2-5exo
#p geom=checkpoint guess=read SCRF=(PCM,Solvent=Dichloromethane) B3LYP/genecp opt=(ts,noeigentest,calcfc,modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1

7 12 A
7 14 A

C H P 0
6-31G*
****
Br 0
LANL2DZ
D 1 1.0
0.428 1.0
****
Au 0
SDD 
****

Br 0
LANL2DZ
Au 0
SDD






