%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 -0.14119964 -0.02806992 0.10007244
C -0.80711796 -0.46208485 1.27861673
C -2.18840584 -0.51327961 1.34855488
C -2.96280284 -0.12879657 0.23200318
C -2.33435638 0.30633086 -0.95147879
C -0.94369382 0.35124246 -1.00317556
H -0.22091949 -0.76027985 2.14426407
H -2.7048871 -0.84376389 2.24500276
O -4.30183782 -0.21353014 0.39916924
H -2.91567174 0.60511152 -1.81662647
H -0.46490072 0.68820376 -1.91947891
C -5.16846377 0.15101636 -0.67651658
H -4.99802359 -0.48712238 -1.55234729
H -6.18069309 -0.00373539 -0.30099328
H -5.03365177 1.20473158 -0.95025448
Fe 1.80380301 0.04788723 -0.00921816
Cl 2.95375128 -0.55771696 1.74996094
Cl 2.68301629 0.73853359 -1.89117475

-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


