%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
C 0.00258659 -0.00878876 -0.00982495
O 0.0038539 -0.01401371 1.13564127
Ni 0.00086269 -0.00050224 -1.83324015
P 0.75786757 -1.85941061 -2.56768032
P 1.23321312 1.5912786 -2.55132705
P -1.991792 0.27968897 -2.55387986
F -0.26771812 -3.00249591 -3.01162434
F 1.69540007 -1.89524155 -3.86121861
F 1.67609905 -2.7521654 -1.6117279
F 2.74895493 1.28658701 -2.95676984
F 0.81839318 2.40615661 -3.86209046
F 1.51221103 2.84315786 -1.59800956
F -2.48403721 1.75086219 -2.93920635
F -2.48439711 -0.46783776 -3.87734652
F -3.21947849 -0.11858564 -1.61151668

-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


