%mem=40000MB
%nprocshared=20
#p opt=(maxstep=4) freq b3lyp/6-311+G(d) scrf=(smd,solvent=water) empiricaldispersion=gd3 nosymm

ch3cn_sch3_6311+Gd_aq

-1 1
 C	-0.673950000	 0.075466000	 0.005612000
 H	-0.457964000	-0.841816000	-0.544453000
 H	-0.093529000	 0.889421000	-0.431911000
 H	-0.362249000	-0.057942000	 1.042893000
 C	-2.092923000	 0.378666000	-0.058746000
 N	-3.220674000	 0.619461000	-0.110125000
 C	 4.647451000	-1.132979000	 0.187222000
 H	 4.809945000	-2.130935000	 0.610026000
 H	 5.095635000	-1.127515000	-0.812940000
 H	 5.215019000	-0.424303000	 0.801005000
 S	 2.844909000	-0.699549000	 0.131566000




