%nproc=20
%Mem=20000MB
%Chk=IE19_TS1-2b_S1S4_CF3_enan_more
#p SCRF=(PCM,Solvent=chlorobenzene) BP86/genecp opt EmpiricalDispersion=GD3 freq=noraman nosymm
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1
 Au                -0.33360800    6.16955300    6.77637800
 C                 -2.98218700    3.71697800    6.97717800
 C                 -3.90732500    2.99959400    7.76440100
 C                 -5.02756500    2.37688900    7.19922200
 C                 -5.24664500    2.44489200    5.81602300
 C                 -4.33620900    3.14510100    5.01928800
 C                 -3.20504900    3.78814800    5.57143300
 C                 -2.30185900    4.48660400    4.61832200
 C                 -1.57338600    3.74380700    3.66778200
 C                 -0.71794700    4.38234600    2.76183100
 C                 -0.59895400    5.78585300    2.76603600
 C                 -1.35750400    6.53418500    3.68736900
 C                 -2.19370100    5.89489900    4.61257600
 C                  0.84685100    7.69608000    2.05867000
 C                  1.51010700    8.03369200    0.69629300
 C                  0.56311700    7.42016400   -0.37200800
 C                 -0.42995100    6.52420100    0.40970500
 C                  1.83619700    7.67156100    3.21053900
 C                  2.48357900    8.87215000    3.55347400
 C                  3.46517900    8.89512200    4.55687700
 C                  3.79046600    7.72975100    5.26428000
 C                  3.11146400    6.54265200    4.95180200
 C                  2.15907700    6.50245600    3.92301400
 C                  4.23395800   10.17095000    4.80322300
 C                  3.40352300    5.31204200    5.77215200
 C                 -1.83068400    7.09234300    0.62750400
 C                 -2.87194700    6.19012900    0.93348400
 C                 -4.06495300    6.63910600    1.51240500
 C                 -4.26594500    8.00490100    1.76905500
 C                 -3.25648100    8.91134900    1.41926100
 C                 -2.05156000    8.46498800    0.84814600
 C                 -5.11364300    5.66021100    1.98251000
 C                 -3.40892000   10.36725100    1.78418400
 C                 -0.32311800    2.85443600    7.95089700
 C                 -2.00180200    5.10497200    9.51662200
 P                 -1.45903300    4.38057000    7.81061500
 N                  0.22278500    6.39672800    1.77036100
 F                  4.78526500   10.19861200    6.05514600
 F                  3.43510200   11.27338600    4.68614900
 F                  5.25407900   10.32255100    3.91397200
 F                  2.96493100    5.47103300    7.07001200
 F                  4.73686700    5.05609100    5.85232700
 F                  2.79149100    4.19738700    5.28532800
 F                 -6.33727100    5.92303400    1.44606700
 F                 -5.25858500    5.72748200    3.34386100
 F                 -4.79852800    4.36657500    1.67993800
 F                 -2.98825700   10.59075300    3.07866000
 F                 -2.66541300   11.18134700    0.98740500
 F                 -4.70102800   10.78392900    1.72259300
 H                  0.09218500    8.48575400    2.29032000
 H                  2.50266400    7.55536600    0.65731500
 H                  1.65329400    9.11941300    0.57525100
 H                  1.13015600    6.81441700   -1.09579100
 H                  0.02790100    8.19090800   -0.95017300
 H                 -0.51027500    5.51333900   -0.02392900
 H                 -3.76147900    2.90788600    8.84027900
 H                 -6.12171700    1.96403600    5.37036100
 H                 -4.50420900    3.22881500    3.94228200
 H                 -1.66723000    2.65298700    3.65160700
 H                 -0.14058000    3.80233800    2.03379500
 H                 -2.82936700    6.48982400    5.27853500
 H                 -1.34563400    7.62311300    3.64055300
 H                  2.23396400    9.79782900    3.02503100
 H                  1.67003700    5.55819000    3.68008400
 H                  4.55476500    7.74704700    6.04577300
 H                 -5.18977600    8.35492300    2.23749500
 H                 -1.28244900    9.20176800    0.60057600
 H                 -2.71774700    5.11756900    0.78790900
 C                 -0.89708600    6.08303800   10.00001400
 H                  0.09877500    5.61409300   10.05712000
 H                 -0.82562200    6.96723000    9.34388900
 H                 -1.16308900    6.43705100   11.01344300
 C                 -2.22117200    4.07306800   10.64651600
 H                 -2.97433100    3.30251100   10.42278300
 H                 -1.28160900    3.56825200   10.92468800
 H                 -2.57926000    4.61624000   11.54019000
 C                 -3.28608500    5.92764800    9.25530400
 H                 -3.14464700    6.63254500    8.41429400
 H                 -4.16157600    5.29653300    9.03385900
 H                 -3.51558800    6.52156700   10.15894800
 C                  0.92644800    3.23821600    8.77254800
 H                  1.45075400    4.10727400    8.34025100
 H                  0.68644300    3.45191600    9.82796400
 H                  1.62887200    2.38415600    8.76108900
 C                 -1.02140100    1.62452300    8.56833800
 H                 -0.30270100    0.78424000    8.56563900
 H                 -1.33428600    1.78817500    9.61073600
 H                 -1.90061200    1.30890300    7.98182600
 C                  0.09278800    2.51918100    6.49964600
 H                  0.82583500    1.69188700    6.52317600
 H                 -0.77083300    2.18716400    5.89947600
 H                  0.56236700    3.37860000    5.99231700
 C                 -5.94125300    1.57337800    8.09378300
 F                 -5.43084300    0.32681800    8.32676700
 F                 -7.17700600    1.40932100    7.54848700
 F                 -6.09912600    2.16757700    9.31324200
 C                  0.78249200    7.95203500    7.03914200
 C                  0.32576900    8.90599700    6.31019100
 C                  1.74604800    8.04226900    8.20119300
 H                  2.75902900    8.18142400    7.78226000
 H                  1.77015100    7.10515400    8.77660000
 C                  1.34162300    9.22180100    9.12603700
 H                  2.18702700    9.42715500    9.81135000
 H                  0.49185600    8.90840800    9.75854100
 Br                -0.68234800    9.77847800    5.09013200
 C                  1.71558900   10.88918800    7.30529600
 H                  1.44622200   11.77259800    6.71809300
 H                  2.64918900   10.38963300    7.03544600
 C                  0.97042100   10.48080500    8.36759900
 C                 -0.28037600   11.19743800    8.80031100
 H                 -0.47144400   12.10362800    8.20314400
 H                 -1.15561500   10.52495400    8.71346600
 H                 -0.21162300   11.48609100    9.86674100

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



