%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:

0 1
O 1.26329395 0.07719881 0.11132603
C 2.04786054 1.21508442 0.14843488
C 3.35616466 0.86100582 0.18966984
C 3.40007904 -0.57872254 0.17806202
C 2.11576457 -1.0111561 0.13045054
H 1.50850721 2.14881637 0.13860137
H 4.19765805 1.53876751 0.2244518
H 4.28133398 -1.20441012 0.20233547
H 1.63435357 -1.97577524 0.10529596
W -1.11722983 0.00604414 0.03019627
C -1.01835212 -1.44289119 -1.44714751
C -1.10565768 1.48055648 -1.42493928
C -3.10643344 -0.05314699 -0.03749885
C -1.11677862 -1.46825993 1.48558923
C -1.20505714 1.45513871 1.50807299
O -0.98493528 -2.25354279 -2.27015896
O -1.12082834 2.30411815 -2.23557814
O -4.26770113 -0.08761363 -0.07691023
O -1.13802432 -2.29310006 2.29478972
O -1.27557568 2.26464433 2.32987337

-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


