%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:

-1 1
C 1.14454201 -0.00146297 0.00127807
C 1.91644639 -1.18885569 -0.00784664
C 3.31356936 -1.20044217 -0.01191877
C 4.0225093 0.00557751 -0.00683776
C 3.31338669 1.20944357 0.0022982
C 1.9071989 1.18261193 0.00610441
H 1.40878174 -2.15286014 -0.01207275
H 3.87093729 -2.13521442 -0.01901695
O 5.40709999 -0.09808968 -0.01137662
H 3.82534033 2.16783101 0.00651773
H 1.39667297 2.145196 0.01328226
C 6.15389505 1.10008527 -0.00682823
H 5.95217812 1.70347449 0.89172681
H 7.20675351 0.80307811 -0.01171242
H 5.94673094 1.71364249 -0.89722137
W -1.18122568 -0.00786818 0.00762113
C -1.09050736 -1.44626694 -1.46663764
C -1.10093003 1.4651168 -1.43229142
C -3.21107654 -0.01386246 0.0133965
C -1.08573303 -1.47829309 1.44960246
C -1.0892486 1.43320102 1.47873349
O -1.02064962 -2.26113855 -2.29378449
O -1.0365053 2.30143215 -2.23846163
O -4.38452833 -0.01759548 0.01655762
O -1.015662 -2.3109569 2.25885393
O -1.01764781 2.25120124 2.3028511

-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


