%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 1.02034994 0.00086421 -0.00574804
H 1.59874062 -0.77046719 0.31620979
H 1.58815733 0.77972323 -0.32841425
Zr -1.0687182 -0.00990811 0.00253825
Cl -3.67694644 -0.02213823 0.01424451
Cl -0.83628853 2.33569569 -0.97594607
Cl -1.23448638 0.97847887 2.37610896
Cl -1.24564165 -1.0001326 -2.36911315
Cl -0.80470549 -2.35299519 0.97889821

-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


