%nproc=20
%Mem=40000MB
%Chk=AC01-Br-TS1-2-6endo
#p SCRF=(PCM,Solvent=Dichloromethane) B3LYP/genecp opt=(modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1
 C                 -2.55524249   -0.23997916    6.76898676
 C                 -1.83822949    0.76993384    6.41354876
 C                 -1.96784649    2.22838984    6.39230876
 C                 -3.25069249    2.81684384    6.25892976
 C                 -0.80671449    3.01628784    6.53129076
 H                  0.17592451    2.54649284    6.63628476
 C                 -2.17112649    5.03296084    6.43309876
 H                 -2.25695849    6.11944784    6.44660576
 C                 -4.50693749    1.98219984    6.08273976
 H                 -4.49093649    1.52021084    5.07583876
 H                 -5.38448649    2.65355684    6.08822076
 C                 -4.72868749    0.86973484    7.08917476
 H                 -5.23626549   -0.01574416    6.68568976
 C                 -4.52207049    0.90181484    8.44294176
 C                 -4.88410149   -0.28567416    9.29651276
 H                 -4.00754649   -0.62104516    9.88519376
 H                 -5.24752749   -1.14186716    8.70470476
 H                 -5.66476949   -0.00541716   10.03011276
 C                 -3.92027449    2.07842484    9.17610276
 H                 -4.27118449    2.10223084   10.22265176
 H                 -4.16383149    3.04003784    8.69773976
 H                 -2.81634049    1.99664284    9.20199776
 Au                -0.10613449   -0.23310016    5.67718576
 P                  1.86367851   -1.08965016    4.82939976
 C                  3.25864051    0.09862784    4.98389076
 H                  3.00827851    1.02470084    4.44135976
 H                  4.17847451   -0.34125916    4.56226576
 H                  3.41639151    0.33903084    6.04777776
 C                  1.77434451   -1.50452416    3.04000376
 H                  0.99127651   -2.26315116    2.87993176
 H                  2.74673451   -1.89606016    2.69508276
 H                  1.51625851   -0.59748616    2.46993876
 C                  2.43765451   -2.62832716    5.65825276
 H                  2.57921151   -2.43319016    6.73338276
 H                  3.39127851   -2.95954116    5.21210876
 H                  1.67632351   -3.41529416    5.53366176
 Br                -2.97434087   -2.02063555    7.20259880
 C                 -0.91044349    4.41631284    6.56113776
 H                 -0.04507711    5.01908923    6.74197370
 C                 -3.32207149    4.23284184    6.28222776
 H                 -4.24346240    4.76344753    6.16224278

1 12 F
1 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-TS1-2-6endo
#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

1 12 A
1 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






