%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
S 1.3718247 0.12401047 -1.33533219
C 2.08218983 -1.34037544 -0.63423087
C 3.00586622 -1.01063919 0.30871851
C 3.11705132 0.40972355 0.54429453
C 2.27794023 1.16052242 -0.2194138
H 1.80134258 -2.30985647 -1.02613059
H 3.59929699 -1.75237274 0.83301347
H 3.80260759 0.84504865 1.26382267
H 2.15700802 2.2352017 -0.272231
Ti -0.66668149 0.05329688 0.05552024
Cl -1.5200138 1.9827098 -0.28263102
Cl -0.26148023 -0.32110832 2.12101188
Cl -1.79482896 -1.51224611 -0.86175976

-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


