%nproc=20
%Mem=40000MB
%Chk=AC01-Br-TS3a-8-ipr
#p SCRF=(PCM,Solvent=Dichloromethane) B3LYP/genecp opt=(modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1
 C                  2.74981600    1.75896300   -1.28045600
 C                  1.80315400    0.85870700   -0.76183600
 C                  2.05559800   -0.51981100   -0.82702800
 C                  4.16427000   -0.06804200   -1.95076100
 H                  1.35046100   -1.22938900   -0.40466900
 H                  5.07952600   -0.43545100   -2.40592700
 C                  0.67144600    1.60031000   -0.16411800
 C                 -0.48408700    1.07286900    0.29173300
 C                  2.32429200    3.19116600   -1.09041800
 H                  2.03955200    3.66566500   -2.03555600
 H                  3.12623000    3.79502200   -0.65425600
 C                  1.05364700    3.08269800   -0.15997000
 H                  0.25028600    3.70339500   -0.56728600
 C                  1.40862500    3.64056500    1.18769900
 C                  1.88202600    2.83063600    2.21821500
 H                  1.98638600    3.27907400    3.20605900
 H                  1.59082400    1.78019800    2.20434900
 C                  1.38011100    5.12165600    1.32503800
 H                  0.32809300    5.39533200    1.49853700
 H                  1.96834500    5.47953800    2.17278900
 H                  1.68728800    5.62549300    0.40323100
 P                 -2.12274300   -3.01341900    0.20000100
 C                 -3.22288900   -3.43837100    1.60870800
 H                 -3.60183900   -4.46016900    1.50153100
 H                 -2.66591900   -3.35239200    2.54613600
 H                 -4.06400000   -2.73971800    1.63560200
 C                 -0.84726200   -4.33518400    0.19395800
 H                 -1.31853300   -5.32244000    0.14965500
 H                 -0.19528500   -4.20457200   -0.67445100
 H                 -0.24163000   -4.26161900    1.10165100
 C                 -3.13984900   -3.35421200   -1.29161500
 H                 -3.97513300   -2.64928200   -1.33076000
 H                 -2.52746800   -3.22149600   -2.18816500
 H                 -3.52717800   -4.37791000   -1.26249600
 Au                -1.24361900   -0.84309000    0.27022800
 C                  3.23221000   -0.97333400   -1.42454500
 H                  3.43153500   -2.04040400   -1.47136700
 C                  3.92608400    1.30644400   -1.87417700
 H                  4.65200500    2.01546600   -2.26304700
 Br                -1.73235500    2.39958200    1.11971800
 H                  3.08580900    2.75684400    1.79295700
 O                  4.41560600    2.54788300    1.38419200
 H                  4.98993400    3.13168000    1.96592800
 C                  4.79901100    1.16860800    1.56726800
 O                  5.85329700    4.10233200    2.98312100
 H                  4.10100800    0.56124400    0.99050000
 H                  6.64632300    4.43338600    2.53020000
 C                  5.09345900    5.22836600    3.45559700
 H                  4.23343500    4.82053800    3.99067800
 C                  4.74571074    0.77302062    3.05463806
 H                  4.94825778   -0.27302187    3.15297323
 H                  5.47898476    1.33097772    3.59859863
 H                  3.77285636    0.98624998    3.44577436
 C                  6.22393813    0.96328913    1.02043453
 H                  6.49279519   -0.06899298    1.10415755
 H                  6.25742451    1.25833645   -0.00753713
 H                  6.91164106    1.55786738    1.58474064
 C                  5.92941557    6.08042651    4.42861781
 H                  6.75659021    6.51186779    3.90465165
 H                  5.31910087    6.85964722    4.83510405
 H                  6.29338236    5.46178032    5.22215739
 C                  4.59984734    6.10974520    2.29322089
 H                  4.03134773    5.51376870    1.61019804
 H                  3.98450694    6.89593961    2.67812936
 H                  5.44072359    6.53191390    1.78371061

15 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-TS3a-8-ipr
#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

15 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






