%nproc=20
%Mem=20000MB
%Chk=IE19_TS1-2b_S1S4_CF3_less3
#p SCRF=(PCM,Solvent=chlorobenzene) BP86/genecp opt EmpiricalDispersion=GD3 freq=noraman nosymm
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1
 Au                -0.59392000    6.15045200    6.70664500
 C                 -3.03992400    3.56372900    6.95937300
 C                 -3.92085400    2.77371800    7.72837600
 C                 -5.01457400    2.11888200    7.14802000
 C                 -5.25348000    2.23260300    5.77111400
 C                 -4.37898700    2.99674600    4.99247500
 C                 -3.26885800    3.66382800    5.55805700
 C                 -2.38662900    4.40241100    4.61476400
 C                 -1.58648300    3.67035200    3.71584600
 C                 -0.76843100    4.32640500    2.78895900
 C                 -0.74637600    5.73215800    2.72978500
 C                 -1.56891100    6.46969200    3.60618500
 C                 -2.38026500    5.81525700    4.54803700
 C                  0.63676400    7.66235500    1.99326000
 C                  1.25044000    8.05602400    0.61956200
 C                  0.39023100    7.30995800   -0.44042400
 C                 -0.62449400    6.46288700    0.36098500
 C                  1.65443400    7.65072100    3.11945400
 C                  2.27908300    8.86303400    3.46404300
 C                  3.27840600    8.89850300    4.44771100
 C                  3.64322600    7.73327100    5.14127100
 C                  2.99333900    6.53263000    4.82200900
 C                  2.02584800    6.48209100    3.80476800
 C                  4.06854300   10.17210600    4.64085900
 C                  3.30735400    5.28137100    5.60288500
 C                 -1.99755700    7.09532700    0.58186900
 C                 -3.07833600    6.25910000    0.93587800
 C                 -4.24855600    6.79239700    1.49289400
 C                 -4.37758600    8.17520800    1.69893500
 C                 -3.32240700    9.01500600    1.31622900
 C                 -2.14846100    8.48519500    0.75156000
 C                 -5.33413000    5.88289900    2.01722200
 C                 -3.39211600   10.49004600    1.62950600
 C                 -0.35883600    2.98375000    8.16083400
 C                 -2.35723900    5.16038000    9.44447900
 P                 -1.62244100    4.37611500    7.84222900
 N                  0.04944500    6.34530600    1.71346300
 F                  4.50326400   10.32823100    5.92807800
 F                  3.33484400   11.27867500    4.32210600
 F                  5.17583900   10.18621600    3.84637000
 F                  2.56902000    5.22642000    6.77105100
 F                  4.61196800    5.21548800    5.97273000
 F                  3.00314300    4.14729400    4.91357400
 F                 -6.57066000    6.26909200    1.59974600
 F                 -5.35949200    5.90508100    3.38921500
 F                 -5.15448600    4.58212400    1.64653100
 F                 -2.93700600   10.73691500    2.90848000
 F                 -2.61979200   11.23341300    0.79197500
 F                 -4.66070500   10.97281500    1.57137900
 H                 -0.14154200    8.41793700    2.25623200
 H                  2.29952900    7.72083100    0.57806400
 H                  1.24404400    9.15013500    0.48679400
 H                  1.02218800    6.64700800   -1.05122900
 H                 -0.12422000    7.99695400   -1.13191300
 H                 -0.74349300    5.44678600   -0.05080100
 H                 -3.76227200    2.65596700    8.79995800
 H                 -6.11387600    1.73461000    5.31614100
 H                 -4.56061600    3.11023200    3.91986400
 H                 -1.60681800    2.57611600    3.74951200
 H                 -0.14056400    3.75710000    2.09587900
 H                 -3.08402800    6.39357800    5.15637800
 H                 -1.63895600    7.55397900    3.50440600
 H                  1.99652300    9.78742700    2.95089200
 H                  1.56558900    5.52678500    3.55000400
 H                  4.42180500    7.76045100    5.90825700
 H                 -5.28253500    8.58862400    2.15258900
 H                 -1.34640400    9.17171000    0.46580300
 H                 -2.97882400    5.17430000    0.83680800
 C                  0.60812900    7.91664200    6.98883500
 C                 -1.41602900    6.30568300    9.89405000
 H                 -0.37778500    5.97170400   10.05548200
 H                 -1.41206100    7.12894300    9.15877200
 H                 -1.79054400    6.71392200   10.85092200
 C                 -2.53515600    4.19551300   10.63825700
 H                 -3.21469100    3.35292200   10.43956700
 H                 -1.57308200    3.79220700   10.99374800
 H                 -2.97990700    4.76751600   11.47312000
 C                 -3.71576700    5.78378300    9.03894300
 H                 -3.61609100    6.41518100    8.13699500
 H                 -4.48982100    5.02416400    8.84380500
 H                 -4.07102600    6.42530600    9.86600000
 C                  0.73330200    3.51431600    9.11401700
 H                  1.17989400    4.45604400    8.75258900
 H                  0.35216100    3.66978800   10.13665300
 H                  1.54264000    2.76334100    9.17306600
 C                 -1.01210600    1.71025100    8.73744600
 H                 -0.22051100    0.95368000    8.88969100
 H                 -1.49676300    1.88098700    9.71165400
 H                 -1.75480400    1.27901800    8.04560400
 C                  0.25793500    2.65695000    6.77998100
 H                  0.98427700    1.83311500    6.90448600
 H                 -0.50871600    2.32488100    6.05828300
 H                  0.79381300    3.52012500    6.35186000
 C                 -0.01492700    8.63945200    6.17117100
 Br                -0.90735723    9.68126792    5.03006095
 C                  0.20995700   10.59498300    8.86153500
 H                 -0.28489500    9.69509700    9.24628000
 H                 -0.36571700   11.52659000    8.90936100
 C                  1.44124700   10.56274500    8.32014900
 C                  2.10195200   11.79954800    7.74724100
 H                  3.12016400   11.94247000    8.15890500
 H                  2.22826100   11.70951700    6.65322300
 H                  1.51409700   12.71051300    7.95241800
 C                  1.56284100    7.95747800    8.15397900
 H                  2.28715200    7.13386700    8.05358900
 H                  0.97829800    7.74443500    9.06666200
 C                  2.29999200    9.30475300    8.26580000
 H                  3.01532500    9.39481700    7.43377300
 H                  2.91302700    9.25098900    9.18871700
 C                 -5.88503700    1.24512400    8.02048900
 F                 -5.32574000    0.01206000    8.19912100
 F                 -7.12082600    1.05388400    7.48068100
 F                 -6.05337900    1.78611400    9.26277300

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





