%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:

-1 1
C 1.07118867 -0.28526339 0.00241356
N 1.76123426 -1.41488003 0.27493481
C 3.13045761 -1.23128439 0.17869137
C 3.30859897 0.07583138 -0.17068773
N 2.03844769 0.61879632 -0.26875052
H 3.84420471 -2.0201209 0.36102864
H 4.20750173 0.64511756 -0.35185041
H 1.26124188 -2.26573754 0.51560634
H 1.78433165 1.57228464 -0.51002165
Zr -1.31967147 0.04035237 0.00050132
Cl -3.74851476 0.37294895 -0.00222744
Cl -0.61360602 2.38227469 -0.63877029
Cl -0.9345732 0.62675807 2.39042131
Cl -1.10136047 -0.62896036 -2.38874075
Cl -1.26708034 -2.40471641 0.64038404

-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


