%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 1.192489 0.000026 0.000248
C 1.895336 -1.154314 -0.014389
C 3.286542 -1.197904 -0.01952
C 4.00266 0.000073 -0.00927
C 3.28659 1.198027 0.005821
C 1.895383 1.154391 0.010113
H 1.30988 -2.066983 -0.022138
H 3.789779 -2.159493 -0.031368
H 5.088819 0.00009 -0.01295
H 3.789867 2.159632 0.014253
H 1.309966 2.067042 0.021807
W -1.136918 -0.000034 0.008148
C -1.134399 -1.447753 -1.470882
C -1.132476 1.474308 -1.444349
C -3.153201 0.000105 0.015203
C -1.122517 -1.474355 1.460602
C -1.124251 1.44766 1.487144
O -1.140514 -2.260421 -2.29444
O -1.136369 2.301851 -2.252976
O -4.315242 -0.00051 0.01909
O -1.121031 -2.301859 2.269278
O -1.124569 2.260348 2.310704

-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


