%chk=C6N4Cu1_1.chk %nproc=8 #P B3LYP/LANL2DZ nosymm Pop=Full Freq=(Raman,Restart) C6N4Cu1_1 0 2 C 0 x1 y1 z1 C 0 x2 y2 z2 C 0 x3 y3 z3 C 0 x4 y4 z4 C 0 x5 y5 z5 C 0 x6 y6 z6 N 0 x7 y7 z7 N 0 x8 y8 z8 N 0 x9 y9 z9 N 0 x10 y10 z10 Cu 0 x11 y11 z11 Variables: x1 0.5547870 y1 0.0981720 z1 -0.1130090 x2 0.1044340 y2 0.8767600 z2 1.0071420 x3 -1.0856950 y3 1.6488380 z3 0.9423410 x4 0.8522850 y4 0.8810250 z4 2.2171600 x5 1.7474850 y5 -0.6210980 z5 -0.0472560 x6 -0.1841890 y6 0.0266700 z6 -1.3338480 x7 -0.7921930 y7 -0.0400070 z7 -2.3483550 x8 2.8003960 y8 -1.1838060 z8 0.0097870 x9 -2.0806660 y9 2.2947800 z9 0.8936370 x10 1.4995820 y10 0.8570920 z10 3.2126420 x11 3.7937850 y11 -2.6822340 z11 0.5303190