%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:

2 1
C 1.29237935 0.54957813 0.41423246
C 1.80165359 -0.60179035 -0.06638017
H 2.8569974 -0.87153905 -0.13944773
H 1.16479368 -1.43541992 -0.43822039
H 1.99418739 1.30094079 0.77819859
Y -0.82388275 -0.08863716 -0.03734053
O -3.19513955 0.40386067 0.25406358
O -1.01232355 -0.22298254 2.33978867
O -1.2869879 -2.4398073 0.29175583
O -1.06263829 2.19310996 -0.70516976
O -0.79262362 -0.76128393 -2.34884666
H -3.58025327 1.26953045 0.48717343
H -3.94321173 -0.22230416 0.23429863
H -1.77239162 -0.22232224 2.95004041
H -0.21616326 -0.05786086 2.88035697
H -1.21037137 -2.88272096 1.15782405
H -1.3401369 -3.15387924 -0.37032551
H -0.28362426 2.76670117 -0.57414656
H -1.67897535 2.69033978 -1.27359218
H 0.03075565 -0.77666822 -2.87472049
H -1.51661163 -0.89063897 -2.99012328

-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


