%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 1
S 1.31759681 -0.02513527 -0.01411483
Fe -1.18647396 0.00776168 0.00171915
C -2.92681678 0.02883672 0.01681076
C -0.91500469 -1.26014628 1.22586873
C -0.92976155 -0.42442441 -1.70912363
C -0.88564408 1.6988811 0.48052539
O -4.11126538 0.04324747 0.02720413
O -0.77436314 -2.10059146 2.0383222
O -0.79683308 -0.71014204 -2.84352566
O -0.72413756 2.821065 0.79805363

-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


