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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 1
C -0.42732048 -0.04129627 0.01243968
C -1.09170618 -1.28173275 0.14728701
C -2.48187769 -1.4077575 0.15526722
C -3.28664239 -0.27098707 0.02559644
C -2.67756619 0.97852224 -0.11053753
C -1.27380931 1.07272443 -0.11488781
H -0.49494681 -2.18546564 0.25020274
H -2.95944107 -2.37969695 0.26110313
O -4.65801381 -0.48551931 0.04357452
H -3.26554366 1.88629529 -0.21378293
H -0.84963404 2.06723555 -0.22347824
C -5.49870543 0.64133329 -0.08498184
H -5.33990054 1.16200803 -1.04198791
H -6.5243236 0.26254147 -0.04744713
H -5.3475684 1.35908358 0.73610843
Fe 1.65971082 0.03343165 0.01313313
C 3.43375314 -0.09123873 0.03496149
C 1.48152575 -0.93956365 -1.46990493
C 1.46759553 -0.59009669 1.67206301
C 1.64964784 1.80183657 -0.18386161
O 4.59545992 -0.1880989 0.05096376
O 1.33711724 -1.56070616 -2.44826176
O 1.31396509 -0.98136266 2.7616447
O 1.65148226 2.96336318 -0.31310659

-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


