%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
C 1.1015621 -0.27633515 -0.00003026
N 1.83193725 -1.42485755 -0.06124006
C 3.20229092 -1.18906355 -0.03808599
C 3.35020906 0.15896391 0.0404242
N 2.06360443 0.68640261 0.0621496
H 3.93308617 -1.98281022 -0.07889107
H 4.23573142 0.77530027 0.08211007
H 1.4133251 -2.34499357 -0.10373345
H 1.85450076 1.67544272 0.10430006
Cr -0.94920243 -0.05135994 -0.00084215
O -3.12334219 0.1865766 -0.00117229
O -0.96049729 0.1954836 2.0916054
O -1.16679296 -2.13032882 0.32930522
O -0.71043302 2.02541925 -0.33080233
O -1.01265655 -0.29095577 -2.09296444
H -3.75892851 -0.22916731 0.60788307
H -3.65600725 0.72977312 -0.60860034
H -1.66967497 0.53139596 2.66804585
H -0.12639658 0.27108279 2.58887805
H -1.194161 -2.43579827 1.25453155
H -1.76408563 -2.70811334 -0.17903438
H -1.1701109 2.7187221 0.17618121
H -0.66975066 2.32902667 -1.25615871
H -0.21509472 -0.54698296 -2.59000857
H -1.77788046 -0.46177493 -2.67027649

-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


