%nprocshared=8 %mem=19800MB %NoSave %Chk=/var/tmp/pbs.802980.pbs/chk.chk %rwf=/var/tmp/pbs.802980.pbs/rwf # opt freq=vcd b3lyp scrf=(cpcm,solvent=water) def2tzvpp empiricaldispersion=gd3bj integral=(acc2e=14,grid=superfinegrid,noxctest) scf=conver=12 Title Card Required 0 1 C -1.08716700 -0.64045700 0.40955100 C -0.04648300 0.42720300 0.63372900 O -0.19567400 1.47356900 -0.30251500 C 1.36321200 -0.15403700 0.53470900 O 1.61190300 -0.68900100 -0.75618300 O -1.93582000 -0.53890100 -0.44494900 H -0.19032200 0.79722600 1.65890900 H -1.03636100 -1.51745600 1.07416900 H -0.99668300 1.27896900 -0.81200800 H 1.48434800 -0.96599000 1.25096200 H 2.08014700 0.63286600 0.78329300 H 1.76762581 0.05572345 -1.34841629 O 1.21019809 1.20219603 -2.18333372 H 0.79932660 0.85023745 -2.97637203 H 0.55635407 1.68302528 -1.67060453