%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
 5D 7F scf=nosym empiricaldispersion=gd3 scrf=(pcm)

Bitartekari zentralaren dobletea base handiagoa erabiliz:

-2 1
C 1.09090358 -0.01014679 -0.02224817
C 1.85327847 -1.18063228 -0.23729944
C 3.25177034 -1.18914162 -0.26568962
C 3.95575364 0.0042071 -0.07489099
C 3.25220523 1.19225085 0.1421108
C 1.8453023 1.16124211 0.16387483
H 1.3319959 -2.12385059 -0.38874606
H 3.81244534 -2.108101 -0.43388167
O 5.35090763 -0.09153864 -0.11794082
H 3.76740422 2.1379705 0.29428723
H 1.32264664 2.10046291 0.33476375
C 6.08693204 1.09311398 0.06908225
H 5.89693271 1.54492248 1.05623627
H 7.14420884 0.81317519 0.00015718
H 5.86149479 1.84490911 -0.70465278
Zr -1.26054759 -0.01340402 0.02258699
Cl -3.8418439 -0.0257463 0.07047879
Cl -1.17653416 2.05557815 -1.42896156
Cl -1.10885137 1.45837117 2.07341063
Cl -1.17270788 -1.47895226 -2.03267721
Cl -1.10515825 -2.07650971 1.47146483

-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


