%nprocshared=24
%mem=120GB
#p B3LYP gen pseudo=read empiricaldispersion=GD3 nosymm scf=xqc SCRF=(SMD,solvent=dichloromethane) int=grid=ultrafine

Cat_HNSi_s_v1_SP_as_t

0 3
 N	-3.179153000	 0.020029000	 1.320447000
 N	-1.935997000	 0.015514000	 1.887773000
 N	-2.490633000	 1.265285000	-0.790025000
 N	-1.142768000	 1.107332000	-0.954739000
 N	-2.835912000	-1.234001000	-0.836025000
 N	-2.425458000	-2.270705000	-0.052812000
 C	-2.105508000	-0.162611000	 3.197933000
 C	-3.471315000	-0.281700000	 3.513274000
 C	-4.112879000	-0.164066000	 2.282798000
 C	-0.705265000	 2.208927000	-1.561066000
 C	-1.753134000	 3.117464000	-1.794584000
 C	-2.873801000	 2.467308000	-1.279627000
 C	-2.121834000	-3.259030000	-0.884605000
 C	-2.321190000	-2.893603000	-2.232719000
 C	-2.786196000	-1.585414000	-2.145315000
 B	-3.345799000	 0.098931000	-0.214969000
 H	-4.487450000	 0.291866000	-0.488415000
 S	 2.591586000	 0.643167000	 1.901802000
 O	 1.945047000	 1.958896000	 1.992957000
 O	 2.579035000	-0.286085000	 3.036358000
 C	 4.268385000	 0.884959000	 1.345962000
 C	 5.286106000	 0.086751000	 1.870625000
 C	 4.527551000	 1.862486000	 0.381879000
 C	 6.583133000	 0.262171000	 1.397177000
 H	 5.062893000	-0.659553000	 2.622865000
 C	 5.831080000	 2.014625000	-0.084897000
 H	 3.732589000	 2.504631000	 0.016371000
 C	 6.873502000	 1.212804000	 0.406008000
 H	 7.381245000	-0.358620000	 1.793178000
 H	 6.042686000	 2.770303000	-0.835896000
 Cu	-0.267632000	 0.093209000	 0.732356000
 N	 1.798954000	-0.171304000	 0.596069000
 C	 8.274763000	 1.341216000	-0.131879000
 H	 8.402366000	 2.256635000	-0.715772000
 H	 9.012273000	 1.339259000	 0.677405000
 H	 8.510327000	 0.490795000	-0.783982000
 Br	 1.111750000	 2.400478000	-2.050474000
 Br	-1.671326000	 4.807225000	-2.622487000
 Br	-4.648912000	 3.089405000	-1.245163000
 Br	-3.295683000	-0.429873000	-3.545462000
 Br	-2.010884000	-3.909101000	-3.789765000
 Br	-1.491757000	-4.919046000	-0.226336000
 Br	-0.630870000	-0.241116000	 4.365047000
 Br	-4.252689000	-0.530006000	 5.208986000
 Br	-5.963550000	-0.238131000	 1.944165000
 H	 2.013503000	 0.372249000	-0.246197000
 C	 3.850038000	-2.412695000	 0.185231000
 C	 4.466679000	-3.165145000	 1.201871000
 C	 4.634895000	-2.007542000	-0.911717000
 C	 5.821545000	-3.496871000	 1.129557000
 H	 3.888246000	-3.492696000	 2.061700000
 C	 5.989154000	-2.333959000	-0.986153000
 H	 4.189398000	-1.427061000	-1.716413000
 C	 6.584216000	-3.080052000	 0.035912000
 H	 6.280506000	-4.078151000	 1.924443000
 H	 6.580234000	-2.008706000	-1.837800000
 H	 7.638589000	-3.336075000	-0.021464000
 C	 1.132944000	-2.866585000	 1.637865000
 H	 1.530651000	-2.570182000	 2.611811000
 H	 0.068635000	-2.610899000	 1.612231000
 H	 1.223759000	-3.952191000	 1.532884000
 C	 1.225007000	-2.106392000	-1.419417000
 H	 1.763289000	-1.513751000	-2.167828000
 H	 1.213839000	-3.146047000	-1.762932000
 H	 0.192966000	-1.745546000	-1.386559000
 Si	 2.032599000	-1.981583000	 0.266365000

-C -N -H -B -O -S -Br -Si 0
def2TZVP
****
-Cu 0
def2QZVP
****

-Cu 0
def2

