%nproc=20
%Mem=40000MB
%Chk=IE17_G_xray
#p SCRF=(PCM,Solvent=dichloromethane) BP86/genecp opt EmpiricalDispersion=GD3 freq=noraman nosymm 
# scf(maxcyc=100) gfinput gfprint

opt freq

0 1
 Au                 1.30040000    6.10520000   18.88720000
 Fe                 0.32420000    9.53320000   20.85480000
 Cl                -0.30040000    4.84110000   17.83470000
 N                  3.28130000    4.49720000   23.92630000
 P                  2.77960000    7.50250000   19.77680000
 C                  2.11800000    8.58020000   21.05850000
 C                  2.30030000   10.00690000   21.03800000
 H                  2.84640000   10.52140000   20.37690000
 C                  1.56170000   10.55730000   22.12660000
 H                  1.49280000   11.52740000   22.35920000
 C                  0.92090000    9.48780000   22.80800000
 H                  0.31630000    9.58730000   23.59830000
 C                  1.22980000    8.25800000   22.15980000
 C                 -0.57210000    9.03770000   19.06280000
 H                 -0.18320000    8.43930000   18.36240000
 C                 -0.39540000   10.43610000   19.14100000
 H                  0.12620000   11.00540000   18.50550000
 C                 -1.10490000   10.88840000   20.31260000
 H                 -1.17460000   11.83320000   20.63270000
 C                 -1.69520000    9.75200000   20.92180000
 H                 -2.25740000    9.75570000   21.74880000
 C                 -1.37430000    8.62200000   20.14730000
 H                 -1.65690000    7.68210000   20.33920000
 C                  0.74040000    6.88650000   22.59820000
 H                  0.52590000    6.36330000   21.77340000
 C                 -0.54520000    6.99610000   23.42640000
 H                 -1.18900000    7.56620000   22.95630000
 H                 -0.33830000    7.38870000   24.30020000
 H                 -0.92990000    6.10360000   23.55210000
 C                  1.79770000    6.11670000   23.36970000
 C                  2.51380000    6.51980000   24.54810000
 C                  2.46260000    7.64640000   25.39890000
 H                  1.85470000    8.35530000   25.22460000
 C                  3.31350000    7.70130000   26.49250000
 H                  3.28690000    8.45450000   27.07090000
 C                  4.21200000    6.65840000   26.75390000
 H                  4.78460000    6.71760000   27.50970000
 C                  4.28270000    5.57240000   25.95750000
 H                  4.89660000    4.87150000   26.14290000
 C                  3.43610000    5.50480000   24.86020000
 C                  2.28680000    4.87140000   23.03790000
 C                  3.99700000    3.24330000   23.99320000
 H                  3.71000000    2.66360000   23.25690000
 H                  3.80680000    2.80370000   24.84820000
 H                  4.95950000    3.41220000   23.91980000
 C                  1.94220000    4.00280000   21.88110000
 C                  2.90760000    3.61840000   20.99400000
 H                  3.80300000    3.90440000   21.13180000
 C                  2.60610000    2.79980000   19.86750000
 C                  3.58470000    2.45820000   18.91100000
 H                  4.47270000    2.78220000   19.00560000
 C                  3.25530000    1.65280000   17.83540000
 H                  3.92300000    1.40930000   17.20510000
 C                  1.94180000    1.19470000   17.67170000
 H                  1.71980000    0.63650000   16.93580000
 C                  0.96800000    1.55870000   18.58660000
 H                  0.07830000    1.24970000   18.46250000
 C                  1.26120000    2.37300000   19.69380000
 C                  0.28040000    2.80660000   20.60710000
 H                 -0.62490000    2.54830000   20.47980000
 C                  0.61270000    3.59380000   21.67380000
 H                 -0.06280000    3.86810000   22.28290000
 C                  4.27420000    6.69450000   20.44520000
 C                  5.06310000    5.94600000   19.55370000
 H                  4.82590000    5.89820000   18.63500000
 C                  6.17670000    5.28390000   20.01070000
 H                  6.71120000    4.78340000   19.40550000
 C                  6.52310000    5.34320000   21.35050000
 H                  7.29310000    4.88200000   21.66180000
 C                  5.74510000    6.07720000   22.24170000
 H                  5.98290000    6.11720000   23.16060000
 C                  4.61700000    6.75280000   21.78180000
 H                  4.08340000    7.25360000   22.38760000
 C                  3.48350000    8.66960000   18.56470000
 C                  2.76380000    8.99760000   17.41570000
 H                  1.92910000    8.58200000   17.23380000
 C                  3.29130000    9.94870000   16.53580000
 H                  2.80900000   10.18030000   15.75070000
 C                  4.49750000   10.55120000   16.79340000
 H                  4.84190000   11.20010000   16.19100000
 C                  5.21820000   10.21210000   17.93820000
 H                  6.05180000   10.62960000   18.12060000
 C                  4.71060000    9.26580000   18.80270000
 H                  5.20960000    9.01920000   19.57260000

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

Au Fe 0
SDD


