%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
I 1.740685 -0.024835 -0.019324
Fe -1.059362 0.006339 0.000675
C -2.812508 0.02839 0.01618
C -0.966867 -1.287791 1.252558
C -0.982975 -0.434693 -1.74589
C -0.937431 1.736396 0.492514
O -3.977258 0.043719 0.026564
O -0.934924 -2.12288 2.061379
O -0.962369 -0.719278 -2.873354
O -0.887062 2.853986 0.81044

-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


