%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
C 0.0000 -0.12709039 -1.81967064
C 0.0000 1.13921539 -2.42466274
C 0.0000 1.28057207 -3.81799442
C 0.0000 0.1336875 -4.61148424
C 0.0000 -1.14072104 -4.04639926
C 0.0000 -1.2588402 -2.64981955
H 0.0000 2.02938534 -1.79877834
H 0.0000 2.26431381 -4.27901945
Cl 0.0000 0.29832323 -6.37830641
H 0.0000 -2.02139244 -4.68263841
H 0.0000 -2.25424351 -2.2121312
Hg 0.0000 -0.26324784 0.33541192
I 0.0000 2.479602 1.45796217
I 0.0000 -2.11456391 2.43728757

-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


