%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
P 1.12186139 -0.00044596 -0.00000005
H 1.84082816 1.22430733 0.00000705
H 1.84300071 -0.61160892 -1.05992262
H 1.84300109 -0.61162108 1.05991565
Ni -0.98450078 -0.00296405 -0.00000003
P -3.09112527 -0.00711238 -0.00000012
H -3.80823823 -1.23293168 0.00000673
H -3.81313193 0.60303976 1.05990276
H -3.81313215 0.603028 -1.05991009

-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


