%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
C 2.1595748 -0.01747253 0.01545166
N 1.00755211 -0.009549 0.0152457
H 3.25028001 -0.02497676 0.01589723
Rh -0.99840078 0.00218554 -0.00187232
O -3.07297742 0.00079942 -0.13169325
O -1.04030687 0.46116147 2.01938561
O -1.16056757 -2.03888655 0.28976161
O -1.13762646 2.04728114 -0.28751788
O -1.05209146 -0.46081212 -2.01501087
H -3.60323648 0.82678103 -0.07875851
H -3.62467914 -0.75592833 0.16686154
H -1.82859866 0.24649354 2.56650162
H -0.24738174 0.36743166 2.59210365
H -0.6917792 -2.49918531 1.02108642
H -1.07203801 -2.60376322 -0.51196447
H -0.97614019 2.6234695 0.49396028
H -0.73786658 2.49431746 -1.06640087
H -0.29584692 -0.31508973 -2.62526559
H -1.88539984 -0.28338124 -2.5080566

-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


