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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-1 1
N 1.073825 -0.003754 0.000646
C 1.762354 -1.137487 -0.217246
C 3.15617 -1.177951 -0.227726
C 3.866216 0.0025 -0.00367
C 3.151583 1.179758 0.222606
C 1.757935 1.133054 0.216434
H 1.165355 -2.026025 -0.385726
H 3.663992 -2.120586 -0.408777
H 4.953874 0.004933 -0.005338
H 3.655735 2.124654 0.402112
H 1.157503 2.018914 0.386785
Zr -1.418023 -0.009368 0.004499
Cl -3.837846 -0.015001 0.008313
Cl -1.080849 2.03493 -1.379021
Cl -1.074322 1.382368 2.04206
Cl -1.074328 -1.399639 -2.034091
Cl -1.067137 -2.052178 1.386918

-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


