%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
Cl 1.61430257 0.00084472 -0.02236584
W -1.00523804 -0.00006503 0.00217322
C -0.9783638 -1.44293555 -1.47923254
C -0.97670217 1.48122673 -1.4408805
C -2.99390508 -0.00039708 0.02119199
C -0.9487482 -1.48104777 1.44469812
C -0.95062076 1.44255928 1.48316837
O -0.98808767 -2.25243908 -2.3106971
O -0.98432888 2.31329232 -2.24973196
O -4.17021493 0.0000918 0.03309481
O -0.94065637 -2.31292807 2.25373767
O -0.94486967 2.251723 2.31497375

-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


