%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 1.49351523 0.18587741 0.00250046
C 2.71866117 0.27765228 0.00358348
H 3.78314527 0.36863815 0.00448887
Ni -0.43052784 0.02715733 0.00042464
P -1.27935215 1.92939547 0.00285958
P -0.87073115 -1.04445907 1.73747274
P -0.86565594 -1.0378675 -1.74227908
F -0.36584385 3.26575517 -0.0244518
F -2.27807183 2.42351553 -1.18442065
F -2.22998076 2.43814142 1.22282028
F -0.26369921 -2.53188799 1.94028711
F -0.39548479 -0.47660302 3.17770218
F -2.37384523 -1.43632325 2.23247932
F -0.24105862 -2.51591234 -1.95930934
F -2.3657696 -1.44469384 -2.23415331
F -0.40365562 -0.45247544 -3.18000466

-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


