%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
O 1.11123682 0.07138483 0.11379107
C 1.86620381 1.18732996 0.39087514
C 3.18302546 0.85705832 0.36456218
C 3.25197699 -0.54984472 0.05212464
C 1.97249733 -0.98147609 -0.09074957
H 1.30111912 2.08694797 0.57183416
H 4.01022203 1.53015393 0.54514105
H 4.14186595 -1.15590475 -0.05137181
H 1.49760443 -1.92169993 -0.31841044
Zr -1.44352493 -0.02896222 -0.00031832
Cl -3.83414259 -0.12269792 -0.10722418
Cl -1.0483616 2.0519425 -1.28674164
Cl -1.16944943 1.30233826 2.07184039
Cl -0.88261834 -1.32752659 -2.03518833
Cl -1.00300284 -2.07709196 1.32340035

-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


