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

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
O -0.115995 -0.02211 -2.482747
H 0.381723 -0.729527 -2.92299
H 0.136706 0.804754 -2.924123
W -0.022761 -0.004991 -0.099814
C 1.428882 1.465839 -0.128942
C 1.453796 -1.45156 -0.1176
C 0.012654 0.002432 1.892953
C -1.507534 1.444795 -0.082703
C -1.481884 -1.483447 -0.076301
O 2.243916 2.28749 -0.124323
O 2.283078 -2.258709 -0.108558
O 0.035663 0.006992 3.055403
O -2.33388 2.251418 -0.046211
O -2.292116 -2.305279 -0.035093

-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


