%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
S 1.51227101 0.05487103 -0.09642031
C 1.92192586 1.85161542 -0.05122048
H 1.48532452 2.38593665 -0.90361559
H 1.5615068 2.3241982 0.87045399
H 3.01259703 1.96471656 -0.09403858
W -1.13039342 -0.0224727 0.01270784
C -1.06618885 -1.42618536 -1.50380647
C -1.19182318 1.48498831 -1.3939578
C -3.129678 -0.10320762 0.09565416
C -0.94327657 -1.53370448 1.41121347
C -1.06408201 1.37846448 1.52544996
O -1.03773058 -2.21293146 -2.35775365
O -1.23140616 2.33018491 -2.19172554
O -4.30341414 -0.14190165 0.14484677
O -0.84645951 -2.38107263 2.19963367
O -1.02973779 2.16346161 2.38270859

-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


