%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 3.14181588 -0.03246541 -0.02226935
C 1.9520596 -0.63306003 -0.01542731
N 0.99243285 0.32006859 -0.02661449
C 1.63654676 1.5674173 -0.0410652
C 2.97960885 1.34073141 -0.03825161
H 1.7989144 -1.70321947 -0.00301456
H 4.03650299 -0.51931746 -0.01663283
H 1.09595226 2.50249484 -0.05202679
H 3.81671521 2.02479009 -0.04607828
Zn -0.8525089 0.06746813 -0.02357138
N -2.79543941 -0.15089037 -0.02086962
H -3.09209646 -1.13836366 -0.03069564
H -3.24607129 0.26695421 0.80715985
H -3.25015175 0.28444264 -0.83758526

-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


