%nproc=20
%Mem=40000MB
%Chk=IE17_M_TS1_2_S
#p SCRF=(PCM,Solvent=dichloromethane) BP86/genecp opt=(modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm 
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1
 Au                 6.40770000   10.58590000   22.42150000
 Fe                 8.60080000   11.68620000   25.90960000
 P                  5.82050000   10.23480000   24.63450000
 N                  2.64570000   13.74280000   24.31340000
 C                  6.61040000   11.31370000   25.85480000
 C                  7.18340000   10.83940000   27.10200000
 H                  7.19510000    9.80420000   27.44360000
 C                  7.77520000   11.96210000   27.76750000
 H                  8.32810000   11.92600000   28.70790000
 C                  7.58740000   13.12290000   26.94260000
 H                  7.97530000   14.12020000   27.15520000
 C                  6.87500000   12.74490000   25.74710000
 C                  6.38470000   13.67160000   24.64790000
 H                  6.58060000   13.17100000   23.67810000
 C                  7.14750000   15.01430000   24.64470000
 H                  6.86100000   15.61740000   23.76670000
 H                  8.23770000   14.84050000   24.61160000
 H                  6.91520000   15.60840000   25.54560000
 C                  4.88330000   13.84850000   24.77400000
 C                  4.15150000   14.21650000   25.96200000
 C                  4.51820000   14.58260000   27.27950000
 H                  5.57180000   14.65190000   27.56270000
 C                  3.51600000   14.85180000   28.21790000
 H                  3.79500000   15.13560000   29.23860000
 C                  2.14300000   14.76510000   27.87140000
 H                  1.38030000   14.97860000   28.62810000
 C                  1.74490000   14.40580000   26.57790000
 H                  0.68530000   14.32260000   26.31600000
 C                  2.75630000   14.13480000   25.63750000
 C                  1.37620000   13.57220000   23.61770000
 H                  1.53160000   13.67680000   22.53420000
 H                  0.67070000   14.35140000   23.94930000
 H                  0.94360000   12.57670000   23.82660000
 C                  3.93260000   13.56620000   23.78700000
 C                  4.15560000   13.21570000   22.37510000
 C                  3.51780000   12.10100000   21.78640000
 H                  2.88960000   11.45840000   22.40580000
 C                  3.72380000   11.82340000   20.42170000
 C                  4.60130000   12.62430000   19.65350000
 C                  5.21870000   13.74990000   20.24550000
 C                  5.00560000   14.03670000   21.60520000
 H                  5.44670000   14.92010000   22.06960000
 C                  9.80320000   12.29310000   24.37070000
 H                  9.57930000   13.08080000   23.65050000
 C                 10.47180000   12.46620000   25.63390000
 H                 10.80950000   13.41530000   26.05430000
 C                 10.54870000   11.18000000   26.27860000
 H                 10.95490000   10.98660000   27.27310000
 C                  9.92880000   10.20890000   25.41340000
 H                  9.78320000    9.14890000   25.62760000
 C                  9.47410000   10.89980000   24.23420000
 H                  8.95450000   10.45990000   23.38260000
 C                  6.34190000    8.54180000   25.13420000
 C                  7.42280000    7.90980000   24.48510000
 H                  7.91600000    8.39940000   23.63820000
 C                  7.86230000    6.64860000   24.91690000
 H                  8.70110000    6.16350000   24.40640000
 C                  7.22110000    6.00940000   25.99220000
 H                  7.56190000    5.02350000   26.32560000
 C                  6.13460000    6.63080000   26.63270000
 H                  5.62740000    6.13190000   27.46530000
 C                  5.69250000    7.89300000   26.20630000
 H                  4.84480000    8.37410000   26.70680000
 C                  4.01650000   10.25310000   24.94670000
 C                  3.44490000   10.97600000   26.00810000
 H                  4.07710000   11.56970000   26.67530000
 C                  2.05080000   10.96370000   26.18430000
 H                  1.60870000   11.55050000   26.99520000
 C                  1.23280000   10.23040000   25.30940000
 H                  0.14630000   10.23100000   25.44650000
 C                  1.80750000    9.49100000   24.25710000
 H                  1.17260000    8.91430000   23.57600000
 C                  3.19720000    9.50010000   24.07780000
 H                  3.65860000    8.93010000   23.26230000
 O                  3.13510000   10.79210000   19.73620000
 O                  4.88890000   12.28840000   18.34660000
 O                  6.00000000   14.50640000   19.40810000
 C                  2.30640000    9.88730000   20.48390000
 H                  1.46870000   10.41460000   20.97680000
 H                  1.91320000    9.17290000   19.74680000
 H                  2.90260000    9.34810000   21.24170000
 C                  3.89050000   12.72620000   17.39440000
 H                  3.79150000   13.82710000   17.41580000
 H                  4.25560000   12.40470000   16.40700000
 H                  2.91500000   12.25320000   17.60570000
 C                  6.53120000   15.73820000   19.92730000
 H                  7.07630000   16.19390000   19.08840000
 H                  5.72210000   16.41430000   20.26030000
 H                  7.23310000   15.55990000   20.76520000
 C                  5.69720000    6.88460000   18.82030000
 H                  6.07460000    5.85950000   18.84720000
 H                  5.04300000    6.99450000   17.95070000
 C                  6.84430000    7.85870000   18.76140000
 H                  7.66470000    7.65430000   19.44600000
 C                  7.03120000    8.74800000   17.72520000
 H                  6.21510000    8.88790000   17.01660000
 C                  8.21410000    9.56130000   17.53350000
 C                  9.42590000    9.27610000   18.20170000
 C                  8.15350000   10.68470000   16.67910000
 C                 10.53260000   10.10390000   18.04180000
 H                  9.51360000    8.39840000   18.83050000
 C                  9.26290000   11.50700000   16.52140000
 H                  7.22600000   10.90970000   16.15810000
 C                 10.45160000   11.22100000   17.20700000
 H                 11.45090000    9.87340000   18.57290000
 H                  9.20920000   12.37370000   15.86850000
 H                 11.31270000   11.86670000   17.08640000
 C                  4.77530000    8.63890000   20.09200000
 H                  4.11350000    8.86920000   19.25070000
 H                  4.30340000    9.00860000   21.00730000
 C                  6.08280000    9.32580000   19.93780000
 C                  6.82620000   10.28890000   20.36430000
 H                  7.77470000   10.65110000   19.97770000
 S                  5.45760000    6.57960000   21.57120000
 O                  5.61570000    7.78420000   22.43230000
 O                  6.51650000    5.53660000   21.55030000
 C                  3.87470000    5.83900000   21.95120000
 C                  3.69590000    4.46300000   21.73810000
 H                  4.51950000    3.85640000   21.35270000
 C                  2.44510000    3.89890000   22.01120000
 H                  2.28480000    2.83100000   21.82550000
 C                  1.37150000    4.68950000   22.47810000
 C                  1.58760000    6.06870000   22.67920000
 H                  0.76390000    6.69610000   23.03830000
 C                  2.83650000    6.65370000   22.42800000
 H                  3.00410000    7.72250000   22.58610000
 C                  0.02900000    4.05830000   22.76690000
 H                 -0.24350000    3.32710000   21.98640000
 H                 -0.77190000    4.81390000   22.81690000
 H                  0.05010000    3.52030000   23.73400000
 N                  4.91200000    7.17820000   20.02770000

111 93 F
111 95 F 

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

Au Fe 0
SDD


--link1--
%nproc=20
%Mem=40000MB
%Chk=IE17_M_TS1_2_S
#p geom=checkpoint guess=read SCRF=(PCM,Solvent=dichloromethane) BP86/genecp opt=(ts,noeigentest,calcfc,modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm 
# scf(maxcyc=100) gfinput gfprint

opt freq

1 1

111 93 A
111 95 A

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

Au Fe 0
SDD


