%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
B 1.07659488 0.16198483 -0.18664343
O 1.99852716 -0.0185095 0.87820972
C 3.32775074 0.29242894 0.44524991
C 3.23171038 0.31937171 -1.08921573
O 1.83065065 0.45203915 -1.35444506
H 4.02690886 -0.46666935 0.82109221
H 3.6263702 1.27049941 0.85538847
H 3.7756079 1.15958215 -1.54146842
H 3.60227138 -0.61504386 -1.5404082
Cu -0.92888906 0.03152898 -0.06360734
C -2.91380306 -0.09678833 0.05822166
H -3.27213096 -1.14250332 -0.01548896
H -3.3060926 0.30005235 1.01509388
H -3.42587568 0.46551753 -0.7470808

-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


