%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 -0.17913877 0.13089625 0.45675205
C 0.11714357 0.22535858 2.17459314
C 1.45640555 0.17456535 2.4324065
C 2.25911092 0.04711863 1.24905577
C 1.52485545 0.00211245 0.0994439
H -0.7040153 0.33654942 2.87076043
H 1.86564709 0.23390154 3.4348728
H 3.34243698 -0.0004301 1.25793072
H 1.87083805 -0.07086286 -0.92344881
K -2.55226279 -1.15190525 -1.01478382

-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


