%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
C 0.84717578 -0.09290887 -0.00000011
C 1.70411335 -1.14757489 -0.00000011
H 2.80153937 -1.04969736 -0.00000011
H 1.34587995 -2.18049268 -0.00000011
H 1.3849637 0.87619633 -0.00000011
Ni -1.07084007 -0.07122926 -0.00000011
P -3.11537921 0.00118458 -0.00000011
H -3.95756929 -1.17035944 -0.00000011
H -3.87569749 0.63900536 1.04612369
H -3.87569749 0.63900536 -1.04612392

-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


