%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
Br 1.66144 -0.000243 0.0002
Ta -0.850156 -0.000277 0.000114
C -1.731225 0.000239 2.008152
C -1.731246 -2.008306 0.000633
C -1.731088 -0.000818 -2.007985
C -1.731298 2.007732 -0.000473
H -1.420905 -0.900215 2.557959
H -2.82881 0.032179 2.001385
H -1.370676 0.876712 2.567137
H -1.420965 -2.558152 -0.899807
H -2.828834 -2.001455 0.032564
H -1.370751 -2.567299 0.877122
H -2.828674 -0.032785 -2.00129
H -1.370482 -0.877286 -2.56694
H -1.420754 0.89964 -2.557777
H -1.421118 2.557591 0.899993
H -2.828883 2.000849 -0.03251
H -1.370735 2.566731 -0.876931

-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


