%nproc=20
%Mem=20000MB
%Chk=IE19_TS1-2b_S1S4_CF3
#p SCRF=(PCM,Solvent=chlorobenzene) BP86/genecp opt=(ts,noeigentest,calcfc) EmpiricalDispersion=GD3 freq=noraman nosymm
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1
 Au                -0.59076700    6.14790000    6.80295200
 C                 -3.07424800    3.51967200    6.95350900
 C                 -3.96745000    2.71039600    7.69669600
 C                 -5.04575200    2.05272800    7.09129500
 C                 -5.25522500    2.18623200    5.71054200
 C                 -4.37178100    2.96405400    4.95289100
 C                 -3.27849800    3.63259300    5.54900900
 C                 -2.38563100    4.39352100    4.63370700
 C                 -1.57049500    3.70143700    3.71546200
 C                 -0.73451400    4.39654200    2.83097300
 C                 -0.71028200    5.80391700    2.83811600
 C                 -1.54838600    6.49849200    3.73095900
 C                 -2.37447200    5.80569700    4.62570400
 C                  0.68238500    7.78177500    2.21916800
 C                  1.25880000    8.27734900    0.85937600
 C                  0.42649500    7.55136500   -0.23655700
 C                 -0.56875600    6.64604500    0.52118500
 C                  1.73297700    7.70380900    3.31743900
 C                  2.49040100    8.85738800    3.60290600
 C                  3.53312500    8.81467200    4.54000600
 C                  3.81446700    7.63420100    5.24811300
 C                  3.04111500    6.49629700    4.98574600
 C                  2.02275000    6.52141700    4.01812200
 C                  4.45865600    9.99770800    4.70014200
 C                  3.30275400    5.22377100    5.75282400
 C                 -1.96398600    7.22188900    0.74961900
 C                 -3.01136100    6.32756900    1.05478400
 C                 -4.21525600    6.78852100    1.60215800
 C                 -4.41674200    8.15871800    1.83078800
 C                 -3.39453100    9.05724100    1.49227300
 C                 -2.17928300    8.59781100    0.95465000
 C                 -5.26230100    5.81193900    2.08254300
 C                 -3.56885500   10.52280100    1.80724100
 C                 -0.39023500    2.92836000    8.12812100
 C                 -2.36736600    5.07576100    9.47657900
 P                 -1.65790000    4.32441700    7.84275600
 N                  0.09920600    6.47610100    1.86629800
 F                  4.79956400   10.20478900    6.01159200
 F                  3.90710500   11.15542500    4.23577400
 F                  5.62482900    9.80593100    4.02200900
 F                  2.62913800    5.21286500    6.95849800
 F                  4.61875000    5.06387200    6.05092200
 F                  2.88588000    4.11745700    5.07690600
 F                 -6.51421000    6.16588600    1.67931200
 F                 -5.28882600    5.76744300    3.45287700
 F                 -5.02956100    4.53898400    1.65049000
 F                 -3.26281300   10.78443400    3.12702800
 F                 -2.75831900   11.31481300    1.05574700
 F                 -4.85019500   10.93836100    1.62473100
 H                 -0.09238400    8.51138900    2.55416300
 H                  2.32315800    8.00050500    0.78650000
 H                  1.19601100    9.37551300    0.78558500
 H                  1.08142400    6.92883800   -0.86584000
 H                 -0.09920000    8.25067800   -0.90700000
 H                 -0.65944100    5.64748100    0.06111200
 H                 -3.81820600    2.57571900    8.76886100
 H                 -6.09992300    1.68631400    5.22523100
 H                 -4.52830400    3.09025100    3.87702200
 H                 -1.58758600    2.60649100    3.70383800
 H                 -0.09364800    3.85865700    2.12432100
 H                 -3.07628800    6.35814400    5.26031400
 H                 -1.60404600    7.58612400    3.68646700
 H                  2.29304300    9.78872300    3.06368500
 H                  1.46984600    5.60615200    3.80632400
 H                  4.63252500    7.60090700    5.97261400
 H                 -5.35337300    8.51929700    2.26454700
 H                 -1.39876500    9.32478100    0.71345900
 H                 -2.85794500    5.25202900    0.92910500
 C                  0.47044500    7.97186900    7.00445200
 C                 -1.38764600    6.16934500    9.97944600
 H                 -0.36580800    5.78838800   10.13987400
 H                 -1.33370000    7.02003000    9.27766700
 H                 -1.76117500    6.55348800   10.94714800
 C                 -2.57946600    4.07261400   10.63239900
 H                 -3.27722500    3.25630500   10.39186100
 H                 -1.63018700    3.62982400   10.97574300
 H                 -3.01405200    4.62148500   11.48840100
 C                 -3.70089100    5.76165800    9.09621000
 H                 -3.57203200    6.43880100    8.23122600
 H                 -4.49390000    5.03703100    8.85039100
 H                 -4.04507400    6.36951400    9.95343200
 C                  0.72157000    3.45004300    9.06265400
 H                  1.15419800    4.39768000    8.69911500
 H                  0.36173300    3.59530800   10.09484000
 H                  1.53517600    2.70187700    9.09735700
 C                 -1.01990400    1.64173100    8.70065500
 H                 -0.22064400    0.88653500    8.81794600
 H                 -1.47905100    1.79459000    9.69006000
 H                 -1.78030700    1.22084800    8.02196100
 C                  0.19826100    2.62371300    6.73036800
 H                  0.94332200    1.81185700    6.82648900
 H                 -0.58084900    2.28502400    6.02570000
 H                  0.70528700    3.50071000    6.29517500
 C                 -0.16769200    8.92243000    6.41882400
 Br                -1.21011900    9.76402100    5.20196600
 C                  0.10475600   10.71684100    8.22605600
 H                 -0.30184000    9.99155600    8.93931700
 H                 -0.54161300   11.56159900    7.96470700
 C                  1.36899900   10.61490300    7.72763100
 C                  1.93023300   11.64539500    6.78308500
 H                  2.94344800   11.95679200    7.09513300
 H                  2.03985400   11.21668400    5.77086800
 H                  1.28759800   12.53815300    6.71312000
 C                  1.49998200    8.06816100    8.10178600
 H                  2.22237500    7.24261900    8.01610000
 H                  0.97148300    7.91796800    9.06288300
 C                  2.24694200    9.42855900    8.06083500
 H                  3.06573000    9.36937000    7.32760500
 H                  2.72342200    9.58476500    9.04856600
 C                 -5.98905377    1.18996858    7.95003125
 F                 -5.43505076   -0.02570934    8.14421640
 F                 -7.17236893    1.04910551    7.31566319
 F                 -6.18666166    1.79019483    9.14300214

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

Au 0
SDD
Br 0
LANL2DZ





