%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
N -0.036053 -0.008706 -2.459025
H -0.963135 0.195715 -2.832287
H 0.237376 -0.912049 -2.846065
H 0.596459 0.681887 -2.863323
W -0.002014 0.000401 -0.08061
C 1.500337 -1.422713 -0.101345
C -1.428873 -1.499478 -0.074965
C 0.017588 -0.000369 1.929772
C 1.424122 1.498977 -0.099936
C -1.498185 1.430257 -0.070822
O 2.341638 -2.217458 -0.099767
O -2.22644 -2.337813 -0.056583
O 0.027779 -0.001004 3.091649
O 2.222164 2.337171 -0.101868
O -2.333447 2.23112 -0.051936

-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


