%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:

0 1
B 1.39131595 0.05066371 -0.11189197
O 2.23023982 0.42406334 0.92931586
C 3.60293864 0.29072589 0.51231522
C 3.52399885 -0.50627553 -0.80696119
O 2.13236722 -0.44512803 -1.17601424
H 4.16768014 -0.22438981 1.29565662
H 4.02443053 1.29361396 0.37214751
H 4.12710658 -0.07221218 -1.61047685
H 3.80651004 -1.5585894 -0.67986317
Nb -0.99993248 0.25839087 -0.08983592
N -2.65512899 -0.76873621 0.45224712
N -0.61891574 -0.9100254 -1.69715556
N -1.38234041 2.0425395 -0.87815229
N -0.4517777 0.67709279 1.81214642
H -2.72955378 -1.69434837 0.8707458
H -3.58861928 -0.38202604 0.32367834
H -1.37862096 -1.45103312 -2.10654318
H 0.27382732 -1.18124763 -2.09753874
H -1.45744816 2.22233216 -1.87557995
H -1.38589788 2.91132052 -0.35087838
H 0.47882894 0.76015592 2.20967716
H -1.15659672 0.64498701 2.5467639

-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


