%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 1
C 1.05296092 0.00206266 -0.00783285
C 1.74651652 1.12045176 0.472461
C 3.1505092 1.11068919 0.45824851
C 3.84444662 0.00074361 -0.0298532
C 3.14190256 -1.10859939 -0.50682005
C 1.7378328 -1.11701786 -0.49887364
H 1.23456559 2.00101659 0.85732868
H 3.69158061 1.97650333 0.82988249
H 4.93011552 0.00028541 -0.03847411
H 3.67620834 -1.97498288 -0.88681998
H 1.21911243 -1.99734398 -0.87518931
Rh -0.9557178 0.00307992 0.00770266
O -3.31476835 0.00506655 0.03285798
O -0.96987745 0.86995246 1.90265337
O -1.00261672 -1.90882024 0.83512009
O -1.01318148 1.91471299 -0.81943661
O -0.99817545 -0.86307212 -1.8872847
H -3.89790373 -0.68135924 0.4038084
H -3.9061875 0.68680945 -0.33358554
H -1.70055321 0.59939819 2.49348853
H -0.13651171 0.80141269 2.41168693
H -0.14310845 -2.20447634 1.1998999
H -1.29497817 -2.61283919 0.22200147
H -1.29777951 2.61900596 -0.20298177
H -0.15824494 2.21009088 -1.19507448
H -0.17032389 -0.79758158 -2.40572709
H -1.73400427 -0.58842086 -2.46976735

-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


