%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:

-1 1
N 0.73240045 0.70024595 -0.01685373
C 1.87196676 0.9986165 -0.03222756
S 3.46233328 1.41426113 -0.05536705
Fe -1.19637598 0.19657551 0.00919957
C -2.91199668 -0.24846608 0.03200566
C -0.77575339 -1.05060763 1.25487282
C -1.03576354 -0.19991999 -1.75159948
C -1.55338546 1.89889929 0.51819787
O -4.03687208 -0.53888402 0.04817304
O -0.48622792 -1.84267947 2.05137729
O -0.91196232 -0.44700474 -2.87816655
O -1.76054953 2.99328206 0.84212802

-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


