%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
O 1.349532 0.215197 0.199461
H 1.832691 0.939532 0.619645
Nb -0.589198 -0.113662 0.015224
N -2.592283 0.170317 0.187556
N -0.67142 -1.833435 -0.986508
N -0.568974 1.543001 -1.151902
N -0.557135 -0.313473 2.031658
H -3.260201 -0.493306 -0.195782
H -3.085718 0.938002 0.635844
H -0.634884 -1.913631 -1.99993
H -0.629089 -2.75493 -0.557811
H -1.401041 2.055202 -1.425646
H 0.275453 2.075574 -1.341968
H 0.289958 -0.213891 2.584209
H -1.386229 -0.301235 2.616524

-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


