%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:

-2 1
B 1.17450695 0.15607956 -0.16498368
O 2.05805635 0.42708359 0.89779392
C 3.38910931 0.57179778 0.4022787
C 3.32581473 0.01082011 -1.03087648
O 1.93229915 -0.01311606 -1.34009254
H 4.08758768 0.02284105 1.04996516
H 3.66940727 1.63780309 0.41564139
H 3.85734371 0.63587444 -1.76266797
H 3.73044897 -1.01279162 -1.09100996
Zr -1.31040469 0.00179585 0.00484559
Cl -3.92047859 -0.1590237 0.1829739
Cl -1.25352618 2.47587322 -0.52756079
Cl -1.12861878 0.53188623 2.46094662
Cl -1.39915093 -0.52323257 -2.45746336
Cl -0.87859774 -2.44195677 0.5038868

-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


