%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
S 1.51408431 -0.40923505 -1.13733884
C 2.35503075 -1.46742391 -0.03849657
C 3.32932904 -0.79986979 0.64500023
C 3.39845125 0.59462138 0.29996766
C 2.47510997 0.95507555 -0.63788991
H 2.03120705 -2.49430693 0.06084118
H 3.95822077 -1.26848102 1.3952895
H 4.08545406 1.29755201 0.7603532
H 2.25088702 1.93541043 -1.03524328
Zr -1.38484282 0.01483727 0.00233136
Cl -3.58844201 0.33794645 0.87110192
Cl -0.82361327 2.30329418 -0.77245403
Cl -0.07464228 0.45448514 2.04289677
Cl -1.93229234 -0.53836759 -2.3455417
Cl -1.05584529 -2.41250214 0.39261302

-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


