%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 1
S 1.366518 -0.06188 0.177232
C 1.807265 -1.650908 -0.185243
N 2.168679 -2.740892 -0.430653
Fe -1.080207 0.00159 0.06764
C -2.841642 0.033333 -0.014699
C -1.089728 -1.21592 1.403187
C -0.932292 -0.469075 -1.670904
C -0.972661 1.7436 0.495061
O -4.00313 0.051669 -0.069646
O -1.098473 -1.987246 2.270409
O -0.839093 -0.757402 -2.791289
O -0.927874 2.873516 0.770647

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-31+g*
****
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd
*******************

-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd


