%nprocshared=8
%mem=20GB
#p B3LYP gen pseudo=read empiricaldispersion=GD3 nosymm scf=xqc SCRF=(SMD,solvent=dichloromethane) int=(grid=ultrafine)

rigid_step_004_SP

0 1
 Cu	-0.398120000	-0.376140000	-1.814509000
 N	 1.461770000	-1.075654000	-2.528269000
 N	 2.583845000	-0.628931000	-1.895793000
 N	 0.389183000	 1.542872000	-1.459734000
 N	 1.700861000	 1.613948000	-1.097762000
 N	 0.392782000	-0.857033000	 0.169068000
 N	 1.646138000	-0.389702000	 0.434806000
 B	 2.463509000	 0.323408000	-0.679975000
 C	 1.851432000	-1.939491000	-3.462106000
 C	 3.252879000	-2.073942000	-3.459890000
 C	 3.673302000	-1.217012000	-2.445322000
 C	-0.039390000	 2.787766000	-1.656941000
 C	 1.004984000	 3.708048000	-1.442809000
 C	 2.092387000	 2.910376000	-1.085640000
 C	-0.081941000	-1.376681000	 1.295106000
 C	 0.861447000	-1.261102000	 2.334842000
 C	 1.946150000	-0.623464000	 1.735600000
 H	 3.538179000	 0.606763000	-0.278115000
 N	-2.057829000	-0.701111000	-2.468176000
 S	-3.647559000	-0.692891000	-2.966348000
 O	-3.839850000	-1.833539000	-3.875139000
 O	-3.992890000	 0.662093000	-3.422106000
 C	-4.416475000	-1.018968000	-1.401251000
 C	-4.626788000	-2.343279000	-1.003345000
 C	-4.731717000	 0.058696000	-0.561658000
 C	-5.176631000	-2.584428000	 0.253788000
 H	-4.371674000	-3.163339000	-1.665855000
 C	-5.279403000	-0.205029000	 0.686729000
 H	-4.561941000	 1.077679000	-0.891543000
 C	-5.509633000	-1.525535000	 1.115274000
 H	-5.356125000	-3.608189000	 0.569072000
 H	-5.536998000	 0.621486000	 1.342956000
 C	-6.117138000	-1.783228000	 2.468444000
 H	-5.575199000	-1.241320000	 3.251319000
 H	-7.155238000	-1.430477000	 2.495674000
 H	-6.114271000	-2.847470000	 2.717298000
 Br	-1.815917000	-2.115859000	 1.344470000
 Br	-1.823174000	 3.120963000	-2.146886000
 Br	 0.602286000	-2.815312000	-4.563329000
 Br	 4.314951000	-3.160135000	-4.567704000
 Br	 5.435011000	-0.873240000	-1.884604000
 Br	 3.582414000	-0.138534000	 2.530806000
 Br	 0.695674000	-1.833504000	 4.121013000
 Br	 0.947893000	 5.581738000	-1.611841000
 Br	 3.839998000	 3.464246000	-0.664150000
 H	-1.132616000	 0.427083000	-4.272118000
 Si	-0.651815000	 0.907692000	-5.599268000
 C	-1.254797000	 2.676026000	-5.855435000
 C	-1.333584000	-0.230713000	-6.935600000
 C	 1.235611000	 0.872942000	-5.562167000
 H	-2.344201000	 2.735698000	-5.753550000
 H	-0.811448000	 3.362611000	-5.127300000
 H	-0.986484000	 3.031176000	-6.857700000
 H	-0.969891000	-1.256791000	-6.819141000
 H	-2.428098000	-0.259588000	-6.882592000
 H	-1.056777000	 0.114179000	-7.938566000
 C	 1.935865000	 1.665332000	-4.632086000
 C	 1.992070000	 0.065923000	-6.430767000
 C	 3.329691000	 1.645274000	-4.561061000
 H	 1.388398000	 2.309342000	-3.949782000
 C	 3.388628000	 0.048112000	-6.372862000
 H	 1.490140000	-0.563119000	-7.161407000
 C	 4.060430000	 0.834261000	-5.434332000
 H	 3.845322000	 2.260172000	-3.828401000
 H	 3.950558000	-0.583767000	-7.054764000
 H	 5.145381000	 0.813893000	-5.381292000

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

-Cu 0
def2


