%nprocshared=8 %mem=19800MB %NoSave %Chk=/var/tmp/pbs.802986.pbs/chk.chk %rwf=/var/tmp/pbs.802986.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 -1.36378500 -0.64485900 0.21968200 C -0.04170400 0.03331300 0.45682300 O -0.07542700 1.38136300 0.03781000 C 1.08632900 -0.70961600 -0.26878500 O 2.33469300 -0.08329000 -0.02619500 O -2.27866100 -0.08017000 -0.33447800 H 0.16234300 -0.00759300 1.53397400 H -1.45279900 -1.68619400 0.56639500 H -0.92092000 1.51146000 -0.41709200 H 0.86463600 -0.73787800 -1.34057900 H 1.16429200 -1.73165300 0.09947300 H 2.25256700 0.83560400 -0.30559100 O 1.51204039 1.83033101 -1.36321354 H 0.63310274 1.79903134 -0.97839030 H 1.45177327 2.12373835 -2.27528810