%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:

3 1
N 3.17004142 -0.04122249 0.28146083
C 1.95268803 -0.54803698 0.51602128
N 1.03889227 0.3026976 0.00705591
C 1.72351124 1.37331752 -0.57544277
C 3.06220175 1.15160416 -0.39801599
H 1.75805413 -1.489344 1.0090186
H 4.04706046 -0.48206021 0.56137213
H 1.23282193 2.20760612 -1.05392372
H 3.92324679 1.73878287 -0.69150619
Rh -0.95448201 0.04937435 0.0087636
O -3.10330112 -0.17424046 0.04549697
O -0.99910074 -0.01573996 2.07360632
O -0.64106981 -1.99397547 0.07819014
O -1.34633633 2.09326065 0.01358631
O -0.90695132 -0.12619135 -2.0546371
H -3.72503051 0.57816484 0.1221797
H -3.63242445 -0.97732576 -0.13537708
H -1.841484 0.17466352 2.54072591
H -0.2625292 0.33845109 2.61533914
H -1.07201784 -2.52284636 0.78397129
H -0.68991356 -2.50221316 -0.76028449
H -0.87342178 2.70045039 0.62101888
H -1.52240721 2.58828659 -0.81410256
H -0.10479487 0.10258677 -2.57023843
H -1.69594468 0.00689129 -2.62180059

-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


