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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 6
C 0.926576 0.000052 -0.000597
C 1.642358 0.478166 1.119339
C 3.038425 0.477216 1.118665
C 3.734896 -0.000731 0.000737
C 3.039181 -0.478261 -1.117859
C 1.64313 -0.478383 -1.119858
H 1.102979 0.849211 1.987335
H 3.583879 0.846485 1.983557
H 4.822111 -0.001048 0.001235
H 3.585236 -0.847826 -1.982244
H 1.104309 -0.849032 -1.988372
Fe -1.037314 0.000698 -0.000562
Cl -2.064066 0.757283 1.76825
Cl -2.064452 -0.753798 -1.770017

-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


