%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
O -0.52159509 -0.79574198 2.08477686
C 0.39340344 -1.706108 2.59431242
H 1.42334853 -1.2971193 2.68553833
H 0.08729608 -2.01976094 3.61464405
H 0.47835126 -2.63588742 1.99045804
Ni -0.21719865 -0.09070947 0.30996596
P -0.23559956 -1.67425662 -1.05207144
P 1.60682519 0.92657696 0.29541191
P -1.83466321 1.20358376 0.02390821
F -0.35427195 -3.21100359 -0.5374276
F -1.39917064 -1.8175233 -2.17927286
F 0.99741551 -1.96505608 -2.07295255
F 1.68464165 2.53550111 0.070753
F 2.56867567 0.92530212 1.60513799
F 2.79947402 0.57198738 -0.75281961
F -1.61929572 2.79147653 -0.24485957
F -2.89599698 0.9875619 -1.18726537
F -2.96163555 1.40347194 1.16796224

-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


