%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
He 0.00029451 0.04085677 3.1249428
Ni 0.00342293 -0.00193758 -0.0259858
P -1.00783914 1.8492548 -0.04351106
P -1.10293515 -1.79795316 -0.04028848
P 2.1123369 -0.0538157 -0.0413517
F -1.93769913 2.20654256 1.20680002
F -0.23308704 3.2470145 -0.12585741
F -2.05437198 2.13430299 -1.21745368
F -0.92710761 -2.80291829 1.19038718
F -2.70274029 -1.81075106 -0.08338527
F -0.8634931 -2.82951938 -1.2372876
F 2.88964841 0.60793856 1.18890117
F 2.9341583 -1.42623758 -0.08441181
F 2.87973139 0.67418557 -1.23961937

-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


