%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
B 1.30697129 0.16559367 -0.15888622
O 2.18328559 0.1115555 0.90791702
C 3.51804293 0.34273134 0.41569129
C 3.38527244 0.25291162 -1.11983575
O 1.96612396 0.31416618 -1.3639993
H 4.18890562 -0.41406507 0.83557032
H 3.84691049 1.33456008 0.75080246
H 3.87325943 1.08121842 -1.64410917
H 3.76767466 -0.69503215 -1.51902103
Hg -0.84965879 0.03341066 0.03552467
I -2.76299357 2.19736922 0.39487826
I -2.52972705 -2.34180606 0.00036622

-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


