%nproc=4
%mem=6400mb
#p B3LYP/genecp scf=(maxcyc=1000,conver=8)
5D 7F scf=nosym empiricaldispersion=gd3 scrf=pcm

Bitartekari zentralaren dobletea base handiagoa erabiliz:
        
-1 1
Br 2.444163 -0.000957 -0.000458
W -0.360554 0.000186 0.000082
C -0.30458 1.462057 -1.461036
C -0.303444 1.461157 1.462082
C -2.34509 0.001335 0.000804
C -0.305948 -1.460935 -1.46184
C -0.305552 -1.461929 1.460977
O -0.290558 2.282929 -2.280797
O -0.288532 2.28172 2.282128
O -3.520796 0.00095 0.000164
O -0.29259 -2.281634 -2.281785
O -0.292151 -2.282758 2.280793

-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


