%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:

-2 5
C 1.13498626 0.03107374 -0.04420209
C 1.88333292 -1.10457125 -0.44011204
C 3.2829957 -1.13255437 -0.48619764
C 4.01018409 0.00739302 -0.12654725
C 3.32852387 1.15938126 0.27569837
C 1.91877967 1.14720781 0.30891347
H 1.34749036 -2.01251452 -0.71986808
H 3.82791306 -2.02535756 -0.79451695
O 5.40766673 -0.10461295 -0.19991082
H 3.8630784 2.06255294 0.56482805
H 1.40778566 2.05459027 0.63178448
C 6.16389574 1.02251424 0.16464207
H 5.98615492 1.31889832 1.21180137
H 7.21675697 0.74086008 0.04577571
H 5.94866778 1.89140049 -0.47933741
Fe -0.96790958 0.02487068 0.00011134
Cl -1.51053851 2.17136616 1.02470612
Cl -1.95837772 -0.18685002 -2.20166546
Cl -1.76924372 -1.89605371 1.24728873

-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


