%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
freq 5D 7F scf=nosym empiricaldispersion=gd3

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 1
O 0.95465357 -0.0488337 0.0319888
H 1.23546417 0.16721269 0.93499081
Fe -1.08753357 -0.0060516 0.02259703
C -2.85621707 0.03641208 0.03510779
C -0.95934685 -1.34009255 1.22285931
C -0.94270916 -0.44145946 -1.72395962
C -0.89069997 1.72681669 0.46471745
O -4.0227673 0.06698951 0.05358846
O -0.79882931 -2.19838261 1.99614819
O -0.81407906 -0.72204455 -2.84566781
O -0.68593485 2.83878599 0.75103947

-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


