%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 1.06135601 0.1818619 -0.20216717
O 1.97032028 -0.08784914 0.85384329
C 3.30705205 0.23131784 0.45004692
C 3.22229285 0.36123071 -1.07942442
O 1.82562889 0.53788018 -1.34384234
H 3.99224381 -0.56176232 0.77922769
H 3.61760818 1.17576147 0.92559644
H 3.78456859 1.21938981 -1.4721594
H 3.57937126 -0.54836385 -1.58904421
Pd -1.05769288 0.07653612 -0.09221477
P -3.30639181 -0.02983986 0.03763788
H -4.01538416 -1.26140143 0.23312935
H -4.06039879 0.6543308 1.04816973
H -4.18488927 0.39721228 -1.0139006

-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


