%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 1.62246017 -0.02069776 -0.00635695
C 2.050108 -1.65428654 -0.01821227
N 2.38612958 -2.77967022 -0.02554123
W -1.05359274 0.00332856 0.00683908
C -1.06190188 -1.44232391 -1.48197409
C -0.98920281 1.47805975 -1.43411104
C -3.04774283 0.06270456 0.01751325
C -1.04951484 -1.47843778 1.45998427
C -0.97433373 1.44266963 1.48245195
O -1.09375337 -2.23674358 -2.32300075
O -0.97336607 2.30975205 -2.24423802
O -4.21970912 0.09479253 0.02359993
O -1.0757292 -2.29320975 2.28145341
O -0.94985115 2.25501973 2.31172248

-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


