%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:

2 1
N 1.13427324 -1.58950758 -0.00117038
H 0.61098989 -2.45722301 -0.20017497
H 1.60589265 -1.74699047 0.90391068
H 1.8870954 -1.54707595 -0.7067473
Zn 0.00014676 0.00023777 -0.00165908
N -1.13422229 1.58979956 -0.00114806
H -0.61106225 2.45760231 -0.2001634
H -1.88699638 1.54721289 -0.70676329
H -1.60586803 1.74727849 0.90391578

-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


