%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 1.12236291 0.46595618 0.28727847
H 1.26059827 1.30658688 0.98714529
H 1.68551832 -0.38258405 0.71275355
H 1.67254953 0.74560752 -0.62854343
Y -1.07460128 -0.10013343 -0.14339861
O -3.31023804 0.7041712 0.47534371
O -1.05610061 -0.35937825 2.23185832
O -1.14210457 -2.47116744 0.08904692
O -1.11369744 2.18880862 -0.82614297
O -0.71796312 -0.79760992 -2.41134883
H -3.51039584 1.56842244 0.88307659
H -4.16998681 0.24894585 0.39268289
H -1.75897212 -0.39491282 2.90657144
H -0.2119737 -0.24601282 2.70994706
H -1.08976647 -2.94495589 0.94078315
H -1.05034344 -3.14971639 -0.60606507
H -0.27648745 2.68999074 -0.78159442
H -1.75275034 2.75700203 -1.29465005
H 0.17731718 -0.76945 -2.80410156
H -1.32425158 -0.99280149 -3.15122311

-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


