%mem=6400mb
%nproc=4
#p b3lyp/genecp 5d 7f empiricaldispersion=gd3
scf=(maxcyc=1000,conver=8,nosym) scrf=pcm

of-water-complexes

-1 1
 C                 -1.67473400   -0.00000400    0.00000800
 N                 -2.46440800   -1.07464700    0.09485200
 C                 -3.88916300   -0.77045900   -0.08342700
 C                 -3.88916500    0.77046200    0.08339300
 N                 -2.46439700    1.07465000   -0.09477900
 H                 -4.50797400   -1.27718800    0.66374700
 H                 -4.50792600    1.27720000   -0.66381700
 H                 -2.05600800   -2.00131200    0.05315500
 H                 -2.05599200    2.00131300   -0.05307300
 H                 -4.22554700   -1.07122500   -1.08559400
 H                 -4.22561600    1.07122000    1.08554000
 Zr                 0.75676200   -0.00000100    0.00000400
 Cl                 3.20890300   -0.00001400   -0.00003200
 Cl                 0.38480500    0.10250600    2.46098500
 Cl                 0.38475900   -0.10249500   -2.46097900
 Cl                 0.43808600    2.50063900   -0.09808000
 Cl                 0.43807100   -2.50063400    0.09807800

-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

