%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
N 2.27454317 0.00161221 0.00084056
H 2.64822964 -0.75949719 -0.57211242
H 2.64447797 -0.11539131 0.94781196
H 2.64738478 0.87917782 -0.37043842
Ni 0.33095876 -0.0002141 -0.00210442
P -1.71910599 -0.0002635 -0.00130271
H -2.44841223 0.47679849 1.12505925
H -2.45024488 0.73656342 -0.97621716
H -2.45054122 -1.21305083 -0.15032364

-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


