%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
C 2.346905 0.003796 -0.015782
N 1.189161 0.002047 -0.007958
H 3.418007 0.005466 -0.022375
W -0.996676 -0.00095 0.005788
C -1.001597 -1.449694 -1.481551
C -1.004861 1.486494 -1.442862
C -3.023699 -0.003698 0.018052
C -0.98362 -1.488566 1.454181
C -0.987237 1.447396 1.493522
O -1.017791 -2.255088 -2.308924
O -1.022395 2.314254 -2.247828
O -4.183203 -0.004489 0.025174
O -0.989837 -2.315704 2.259957
O -0.995729 2.252769 2.321032

-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


