%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
C 2.16332147 0.14435615 0.1315592
O 3.2881107 0.04316381 0.09624476
Nb -0.42179008 0.02638728 0.01130287
N -2.37778968 0.03869645 -0.02223936
N -0.05253801 -1.64899149 -0.9394505
N -0.00618814 1.62137575 -1.08282552
N -0.06863248 -0.11621952 1.95263188
H -2.97488622 -0.67303013 -0.44131471
H -2.95279774 0.77732198 0.3884671
H 0.12532434 -1.72653534 -1.94198539
H 0.09482439 -2.55515736 -0.49236578
H -0.71650771 2.05313798 -1.67458432
H 0.82974957 2.20201029 -1.08324433
H 0.75589296 0.16369526 2.47970606
H -0.80442938 -0.3956411 2.60203814

-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


