%nproc=20
%Mem=40000MB
%Chk=AC01-Br-TS4-10
#p SCRF=(PCM,Solvent=Dichloromethane) B3LYP/genecp opt=(modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1
 C                  3.64498251    0.60212652   -0.26922107
 C                  2.54886324   -0.08176648    0.27764494
 C                  2.71338453   -1.36503632    0.80907157
 C                  5.05838320   -1.28649425    0.16379507
 H                  1.89019630   -1.88707693    1.28621984
 H                  6.03213109   -1.76564552    0.12277833
 C                  1.36068772    0.82004856    0.24611668
 C                  0.05370711    0.33955008    0.47966874
 C                  3.20745821    1.97070916   -0.69952672
 H                  3.29051383    2.12232557   -1.78530870
 H                  3.78780162    2.78852523   -0.24748308
 C                  1.76647441    2.06328144   -0.28201743
 C                  1.16393345    4.19771433    0.78997613
 H                  2.21024146    4.48490628    0.93730947
 H                  0.56838520    5.10834180    0.67037807
 H                  0.81627173    3.66754795    1.68012634
 C                  1.45988022    4.11787146   -1.73496339
 H                  0.82319299    5.00055951   -1.84849317
 H                  2.49474604    4.46388813   -1.64406200
 H                  1.37245504    3.51635007   -2.64572972
 P                 -1.29176180   -3.76735573   -0.37289532
 C                 -2.80987003   -4.29449457    0.51089686
 H                 -3.06404124   -5.32470137    0.24147890
 H                 -2.64432952   -4.23036437    1.58997997
 H                 -3.63689296   -3.63194620    0.24077450
 C                 -0.02798794   -5.03110998    0.04237474
 H                 -0.39549022   -6.03049594   -0.21143728
 H                  0.88767483   -4.82452552   -0.51870335
 H                  0.19616323   -4.98625569    1.11170768
 C                 -1.65503819   -4.02545461   -2.15269722
 H                 -2.46240909   -3.35570100   -2.46141671
 H                 -0.76210837   -3.79791912   -2.74156689
 H                 -1.95401691   -5.06359544   -2.32994513
 Au                -0.58509785   -1.58479012    0.12664792
 C                  3.97446973   -1.96283744    0.73755624
 H                  4.11667800   -2.95902470    1.14630587
 C                  4.90135767    0.01069158   -0.33642248
 H                  5.74516642    0.54640553   -0.76187073
 Br                -1.29599289    1.54069048    1.08091358
 C                  1.00705894    3.33058673   -0.49301312
 H                 -0.25808432    3.05940446   -0.61900013
 O                 -1.58270157    2.77547400   -0.75090975
 H                 -2.06422836    3.65211499   -0.61951181
 C                 -1.87515187    2.25858659   -2.06828484
 O                 -2.71210728    5.13478765   -0.43444297
 H                 -1.63783684    2.99586227   -2.84179346
 H                 -1.26428673    1.36521556   -2.20589358
 H                 -2.93368999    1.99067660   -2.11870105
 H                 -3.67852096    5.12265681   -0.53137976
 C                 -2.38098699    5.77772724    0.80927775
 H                 -1.29382292    5.73601490    0.90031974
 H                 -2.69882463    6.82543886    0.79843517
 H                 -2.83529086    5.26331288    1.66417877

40 41 F
41 42 F

C H P O 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-TS4-10
#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

40 41 A
41 42 A

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

Br 0
LANL2DZ
Au 0
SDD






