%nproc=12
%Mem=20000MB
%Chk=IE13_TSInt1a-2a_2Me_4
#p SCRF=(PCM,Solvent=dichloroethane) BP86/genecp temperature=273.15 opt=(modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm 
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1
 P                  7.78350700   12.85100800    8.40431100
 Fe                 8.14905900   17.23888100   11.24615100
 Au                 8.01620800   14.81629200    7.10539500
 C                  8.07618200   11.73011500   10.95000800
 H                  7.68963900   10.83187400   10.46670800
 C                  8.49139100   11.63604500   12.28210900
 H                  8.40620200   10.68301900   12.81392700
 C                  9.02962000   12.76927300   12.91399300
 H                  9.38536000   12.71557500   13.94833000
 C                  9.07764400   13.98127400   12.22213700
 H                  9.44721700   14.88223400   12.72123600
 C                  8.65448400   15.46953800   10.29980800
 C                  9.45218600   17.58482300    9.74007700
 H                 10.13012100   18.43450200    9.68623500
 C                  9.78701500   16.35726300   10.38846400
 H                 10.73662800   16.12924200   10.87454600
 C                  7.41620300   16.80412100   13.11723900
 H                  7.27371600   15.79344700   13.50399500
 C                  7.61261100   16.17805800    9.58922600
 H                  6.60563900   15.79134200    9.46031500
 C                  8.09153900   17.50620600    9.22288700
 C                  8.40133600   18.82670200   12.51025800
 H                  9.13739100   19.61776200   12.35731700
 C                  8.62271300   17.58550900   13.20968600
 H                  9.55355400   17.27896600   13.69078600
 C                  7.05900300   18.80853600   11.98957200
 H                  6.60879000   19.57875100   11.35994300
 C                  8.12811000   19.83411800    8.36417900
 H                  8.99847800   19.99637100    9.00463800
 C                  7.45262200   18.58826400    8.43082000
 C                  6.44983700   17.55978900   12.36713500
 H                  5.43974200   17.23137100   12.12497500
 C                  5.87653800   19.50364800    6.78359000
 H                  4.96766700   19.37180700    6.18693900
 C                  6.60702700   20.69288700    6.68383300
 H                  6.28688300   21.48075400    5.99448800
 C                  6.26079300   18.45793100    7.65386900
 C                  4.73643300   17.07372500    9.06012500
 H                  5.10182300   17.63498500    9.92472400
 C                  5.28935200   17.33800100    7.79148800
 C                  3.74645700   16.09564900    9.22293200
 C                  3.77291300   15.67384700    6.84807400
 C                  3.24561300   15.39426100    8.11668800
 H                  2.46854200   14.63836100    8.24320400
 C                  7.72981100   20.86638100    7.50942000
 H                  8.30041300   21.80093100    7.48824800
 C                  4.79347100   16.62708300    6.67856900
 H                  5.20387700   16.81849200    5.68242100
 C                  3.30331300   15.76226200   10.62454300
 C                  3.21126500   14.98047000    5.62927600
 F                  4.30267200   15.09672100   11.30047300
 F                  3.04087700   16.88660600   11.35514500
 F                  2.20164600   14.97132900   10.65994100
 F                  2.45508700   15.83135500    4.87685800
 F                  4.20252700   14.51270100    4.81126100
 F                  2.42488100   13.91513600    5.95501000
 C                  9.16692300   11.72149400    7.68793600
 C                  8.84794400   11.45888900    6.19882100
 H                  8.67393700   12.39744300    5.64334200
 H                  9.71067700   10.94420000    5.73558800
 H                  7.96615500   10.80831700    6.06975300
 C                 10.47433000   12.54570000    7.80354400
 H                 10.44027000   13.46096700    7.18544000
 H                 10.67888900   12.84161900    8.84841700
 H                 11.32037300   11.92605600    7.45124000
 C                  9.38410500   10.37808900    8.41708400
 H                 10.16587100    9.81618200    7.87233400
 H                  9.74316100   10.52410400    9.44880700
 H                  8.48305500    9.74604100    8.44178300
 C                  6.01888300   12.10023800    8.25799800
 C                  5.45886600   12.50847200    6.87931300
 H                  4.40549500   12.18207500    6.79991100
 H                  5.47721400   13.60184800    6.74819000
 H                  6.01881400   12.04962100    6.04761800
 C                  5.91327800   10.56723900    8.39420800
 H                  4.84741200   10.28921100    8.29024000
 H                  6.46806600   10.03785100    7.60178700
 H                  6.24729800   10.19068900    9.37391900
 C                  5.18858400   12.79625000    9.35652900
 H                  4.11765100   12.56801400    9.20257000
 H                  5.46983700   12.46766400   10.37000800
 H                  5.30285000   13.89109200    9.30899500
 C                  8.15868400   12.94116300   10.21537400
 C                  8.61362700   14.11148500   10.88863100
 C                  8.55853200   16.10322400    5.50883200
 C                  7.56161900   16.54027700    4.51755000
 C                  7.34324500   17.93072200    4.38747000
 C                  6.81006500   15.63928000    3.72127100
 H                  7.90517000   18.61901800    5.02601200
 C                  5.62340200   17.55113100    2.69924100
 C                  9.85282100   16.32025500    5.54408800
 C                 11.01957100   16.36321800    6.46628200
 H                 10.64645000   16.23796300    7.49851300
 H                 11.73324700   15.54023700    6.26604900
 C                 11.75085100   17.72261400    6.31774100
 C                 12.06061400   17.86637500    4.80498800
 H                 12.30247800   18.92011100    4.58338600
 H                 12.94517700   17.26047300    4.54163900
 C                 10.82142400   18.87807700    6.75367200
 H                 10.56383100   18.74134500    7.81250700
 H                  9.87500500   18.84817000    6.18282800
 C                 13.03639600   17.73716900    7.14991400
 H                 13.58546300   18.68712700    6.97024800
 H                 13.70163100   16.89893800    6.84286300
 O                 12.67678800   17.61060600    8.52760500
 O                 11.44210500   20.14765100    6.52848800
 C                 13.81694400   17.63055100    9.38560200
 H                 13.44284500   17.51513800   10.41550700
 H                 14.51648800   16.79915200    9.15605100
 H                 14.37155900   18.58941300    9.30363500
 C                 11.79127000   20.83134600    7.73477500
 H                 12.38334500   21.71367400    7.44131300
 H                 10.89005000   21.17574100    8.28400700
 H                 12.39381700   20.19454700    8.41274300
 C                 10.85250700   17.44216900    4.00056600
 H                 10.10454700   18.21342000    3.77681600
 C                 10.75459800   16.25802200    3.27649600
 C                 11.72370500   15.11352100    3.38609000
 H                 12.56012700   15.29235400    4.07665800
 H                 11.18183100   14.20877100    3.71985100
 H                 12.13626700   14.88075700    2.38689400
 C                  9.70044300   16.09750300    2.21820100
 H                  9.22178000   15.10533500    2.25926100
 H                  8.92918500   16.88025500    2.25365600
 H                 10.21509200   16.15466600    1.23743900
 C                  6.38807100   18.42932200    3.49412700
 H                  6.22771500   19.51177500    3.42670100
 C                  5.86114500   16.16858000    2.82859200
 H                  5.27605000   15.47067100    2.21715900
 C                  7.04097400   14.15135400    3.80552800
 H                  8.11852500   13.90360600    3.76136500
 H                  6.67123300   13.75421800    4.76663700
 H                  6.52474900   13.61273900    2.99380200
 C                  4.58709300   18.08288000    1.73276800
 H                  3.88984600   18.77745100    2.23593100
 H                  5.06175100   18.64742500    0.90820900
 H                  3.99271300   17.26884800    1.28446100

91 115 F
91 117 F

C H P O F 0
6-31G*
****
Au Fe 0
SDD 
****

Au Fe 0
SDD

-—link1-- 
%nproc=12
%Mem=20000MB
%Chk=IE13_TSInt1a-2a_2Me_4
#p geom=checkpoint guess=read SCRF=(PCM,Solvent=dichloroethane) BP86/genecp temperature=273.15 opt=(ts, noeigentest, calcfc, modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1

91 115 A
91 117 A

C H P O F 0
6-31G*
****
Au Fe 0
SDD 
****

Au Fe 0
SDD


