%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:
        
0 1
Br 2.133257 0.000001 -0.000001
Ta -0.378338 -0.000001 0.
C -1.259336 -1.955068 0.45832
C -1.259456 -0.45833 -1.95501
C -1.259342 1.955064 -0.45832
C -1.259453 0.458334 1.955013
H -0.949009 -2.695674 -0.29308
H -2.356922 -1.941231 0.487899
H -0.898756 -2.2995 1.439143
H -0.949214 0.293051 -2.695668
H -2.357043 -0.487893 -1.941036
H -0.898938 -1.439167 -2.299466
H -2.356927 1.941223 -0.487896
H -0.898766 2.299491 -1.439147
H -0.949014 2.695676 0.293075
H -0.949233 -0.293049 2.695676
H -2.357039 0.487925 1.941032
H -0.898913 1.439165 2.299466

-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


