%mem=10000mb
%nproc=12
#p b3lyp/genecp 5d 7f empiricaldispersion=gd3
scf=(maxcyc=1000,conver=8,nosym) scrf=pcm

imno2nme2-zrcl5_aq

-1 1
 Zr	 1.974804000	 0.011055000	-0.003743000
 Cl	 4.395853000	 0.016811000	-0.000697000
 Cl	 1.673181000	-1.464049000	-1.997004000
 Cl	 1.662086000	 1.484755000	 1.988879000
 Cl	 1.714423000	-1.945747000	 1.514254000
 Cl	 1.709767000	 1.966686000	-1.522482000
 C	-0.615760000	 0.005671000	-0.007055000
 N	-1.456999000	-1.081180000	-0.035232000
 N	-1.461626000	 1.088948000	 0.018878000
 C	-1.040569000	-2.491668000	-0.136266000
 C	-2.771557000	-0.682358000	-0.017411000
 C	-2.774457000	 0.684612000	-0.002390000
 C	-1.051234000	 2.501123000	 0.121338000
 H	-0.047514000	-2.520544000	-0.571047000
 H	-1.033579000	-2.937218000	 0.857908000
 H	-1.743960000	-3.018457000	-0.782780000
 N	-3.901613000	-1.576645000	-0.048462000
 N	-3.908405000	 1.574012000	 0.025217000
 H	-0.059745000	 2.533944000	 0.559438000
 H	-1.042670000	 2.946720000	-0.872800000
 H	-1.758941000	 3.025036000	 0.765456000
 O	-4.858573000	-1.244855000	-0.747581000
 O	-3.821595000	-2.607236000	 0.623059000
 O	-4.866449000	 1.237579000	 0.720656000
 O	-3.830457000	 2.605417000	-0.645302000

-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


