%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:

2 3
N -3.34701007 0.52963073 0.40942694
C -2.06014518 0.80698561 0.7056694
N -1.24533242 0.01576357 0.00183883
C -2.06955346 -0.79714872 -0.77238127
C -3.37810407 -0.48375469 -0.52382627
H -1.75804559 1.56154886 1.41614905
H -4.15720281 0.99067523 0.81020514
H -1.66988925 -1.5390713 -1.44541097
H -4.30149321 -0.88158734 -0.91822325
Cr 0.837984 -0.00732809 0.02563156
O 2.99748859 -0.06344078 0.03121679
O 0.81274453 -1.5422396 1.50142798
O 0.99605974 1.41063296 1.56630584
O 0.94897327 -1.4363576 -1.51617608
O 0.89811425 1.49867292 -1.4776097
H 3.59161934 0.43295624 0.62018335
H 3.55582752 -0.57462423 -0.57992526
H 1.5539838 -1.91012347 2.01318021
H 0.02443395 -2.07726744 1.69976126
H 0.98367563 1.1975711 2.51610423
H 1.02896649 2.37921848 1.47983675
H 1.0212844 -2.40165739 -1.4178925
H 0.96796392 -1.23132395 -2.46753059
H 0.12050051 1.78793256 -1.98640359
H 1.64257612 2.07320636 -1.72705784

-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


