%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
B 1.15611673 0.15135586 -0.15834265
O 2.04785905 -0.05294172 0.90644577
C 3.38307257 0.24057805 0.47803455
C 3.28762066 0.28638987 -1.05866491
O 1.88761939 0.43931808 -1.32139187
H 4.06469274 -0.53586846 0.84618522
H 3.69190121 1.20738993 0.90221353
H 3.8370809 1.12607557 -1.50142456
H 3.64026844 -0.64645143 -1.52286447
W -1.18064067 0.03053447 -0.01675507
C -0.99303512 -1.38517883 -1.49661158
C -1.19999028 1.50664727 -1.45251757
C -3.21562044 -0.0747403 0.10614294
C -0.8756643 -1.43054838 1.4020065
C -0.96343289 1.46710871 1.4387545
O -0.82758572 -2.18100009 -2.33235727
O -1.17716107 2.34277356 -2.26314541
O -4.38386688 -0.1351205 0.17660393
O -0.67000057 -2.25461124 2.19910986
O -0.78164672 2.28082833 2.25360769

-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


