%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
H 0.41216744 -0.01467913 -0.01302653
Fe -1.13544819 0.00641387 0.001438
C -2.91555854 0.03024063 0.01836929
C -0.87841728 -1.25384214 1.21803679
C -0.89377835 -0.42329987 -1.69885067
C -0.84526702 1.6868551 0.4771518
O -4.08378837 0.04600071 0.02939863
O -0.65678092 -2.08209192 2.01604811
O -0.68157798 -0.70557021 -2.81564832
O -0.60162119 2.78932545 0.78882279

-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


