%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:

0 1
I 1.8699133 -0.00024582 0.00018455
Ta -0.85576699 -0.00027987 0.00010722
C -1.73873012 -0.00053861 2.00586115
C -1.73887195 -2.00597354 -0.00017183
C -1.73856954 -0.00002272 -2.00571397
C -1.73894267 2.00536755 0.00034137
H -1.39895229 -0.8883331 2.55946632
H -2.83663424 -0.00251185 2.0011058
H -1.40204424 0.88913653 2.55824914
H -1.39921697 -2.55963517 -0.88797438
H -2.83677846 -2.00097935 -0.00215187
H -1.40231649 -2.55844051 0.88949872
H -2.83647399 0.00197089 -2.00106369
H -1.40184154 -0.88968152 -2.5580997
H -1.39872422 0.88778867 -2.55925455
H -1.39927847 2.55904238 0.88813428
H -2.83684905 2.00032254 0.00236938
H -1.40244807 2.55785058 -0.88934124

-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


