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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-2 1
Fe 0.740871 -0.060179 0.000184
C 2.510865 -0.14724 -0.000715
C 0.673185 -0.800622 -1.644145
C 0.673397 -0.800718 1.644393
C 0.662885 1.71378 0.00047
O 3.684944 -0.218446 -0.001653
O 0.635312 -1.224995 -2.736773
O 0.635191 -1.225153 2.736988
O 0.628489 2.885646 0.000669
O -1.212978 -0.103107 0.000176

-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


