%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
S 1.37957094 -0.11366725 -1.23952454
C 2.22255981 -1.4168228 -0.40681419
C 3.19877902 -0.92115939 0.39723182
C 3.2615819 0.52174519 0.40207942
C 2.33258419 1.10573066 -0.39860439
H 1.94765567 -2.44442127 -0.60381646
H 3.86323775 -1.55088795 0.97908957
H 3.97810948 1.08744662 0.98790785
H 2.14808404 2.15460799 -0.58873823
Au -0.84624604 -0.01975901 -0.31106876
C -2.68240603 0.05774283 0.4206084
N -3.76507963 0.103359 0.85630113

-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


