%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-2 1
N 1.704001 -0.024913 -0.037731
C 2.885198 -0.044838 -0.069326
S 4.52252 -0.072131 -0.11299
Zr -0.528333 0.013081 0.022392
Cl -3.037219 0.055835 0.088766
Cl -0.342261 2.148092 1.34128
Cl -0.380518 -1.313301 2.156001
Cl -0.450082 1.332972 -2.119258
Cl -0.486246 -2.126823 -1.302388

-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


