%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
O 1.06042873 0.07155886 0.12939617
C 1.82873801 1.21906402 0.1537782
C 3.14170422 0.88190051 0.21168142
C 3.20302216 -0.55726728 0.22431317
C 1.92352608 -1.00582886 0.17343565
H 1.27573185 2.14453204 0.12394207
H 3.97510775 1.56996807 0.24208784
H 4.09190176 -1.17132261 0.26616865
H 1.45127076 -1.9753624 0.16027678
Cu -0.98690602 -0.01637669 0.04340028
C -2.88242885 -0.09844622 -0.03619357
H -3.22478856 -1.14327729 -0.05320372
H -3.33071895 0.39501526 0.83806605
H -3.25613315 0.3995507 -0.94236369

-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


