%nprocshared=16 %mem=22000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.481187.pbs/rwf # b3lyp/6-311G(d) opt nmr freq integral=(acc2e=14,grid=ultrafine) scf=conver=10 empiricaldispersion=gd3bj c18.mol 0 1 C -2.53405559 3.01996985 -0.00000000 C -1.34834282 3.70454144 0.00000000 C -3.41412386 1.97114533 0.00000000 C 0.00000000 3.94229066 -0.00000000 C -3.88239840 0.68457159 -0.00000000 C 1.34834282 3.70454144 0.00000000 C -3.88239840 -0.68457159 0.00000000 C 2.53405559 3.01996985 -0.00000000 C -3.41412386 -1.97114533 -0.00000000 C 3.41412386 1.97114533 0.00000000 C -2.53405559 -3.01996985 0.00000000 C 3.88239840 0.68457159 -0.00000000 C -1.34834282 -3.70454144 -0.00000000 C 3.88239840 -0.68457159 0.00000000 C 0.00000000 -3.94229066 0.00000000 C 3.41412386 -1.97114533 -0.00000000 C 1.34834282 -3.70454144 -0.00000000 C 2.53405559 -3.01996985 0.00000000 1 2 3.0 3 1.0 2 4 1.0 3 5 3.0 4 6 3.0 5 7 1.0 6 8 1.0 7 9 3.0 8 10 3.0 9 11 1.0 10 12 1.0 11 13 3.0 12 14 3.0 13 15 1.0 14 16 1.0 15 17 3.0 16 18 3.0 17 18 1.0 18