%mem=23800MB %nproc=8 #p wB97xd/GENecp nosymm opt freq=noraman scf=(maxcycle=500,xqc) scrf=(smd,solvent=n,n-dimethylformamide) Cluster -- Equilibrium project 0 1 C -0.52034100 1.22975000 -0.91283100 O -0.39548500 1.80530200 -1.98548000 N 0.44102800 1.11822500 0.03440800 H -1.45631800 0.72420600 -0.62244500 C 0.19310400 0.47399600 1.30533000 H 0.28242400 1.19456300 2.12803100 H -0.81404100 0.05009500 1.31938200 H 0.91599400 -0.33383100 1.47269300 C 1.74540400 1.71244500 -0.16194200 H 1.78247500 2.15264000 -1.15886500 H 1.93123300 2.49361300 0.58568500 H 2.52977200 0.95124300 -0.06992800 -C -H -P -F -S -O -N -Br 6-31G(d) ****