%nprocshared=8 %mem=19800MB %NoSave %Chk=/var/tmp/pbs.818561.pbs/chk.chk %rwf=/var/tmp/pbs.818561.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 2.03642200 0.27537700 -0.00052300 C 0.60464800 0.27106300 0.46669800 O 0.09435500 -1.05216300 0.44445600 C -0.24703000 1.22925100 -0.37889100 O -1.53165600 1.43744200 0.17044000 O 2.58385000 -0.73538900 -0.37665500 H 0.59785400 0.64449200 1.49821900 H 2.55759600 1.24446500 0.01454500 H 0.79441900 -1.61358600 0.07508800 H -0.30742800 0.83665500 -1.39905400 H 0.24880000 2.20001100 -0.41525500 H -2.05655400 0.62704800 0.03585800 O -2.42181539 -1.79710682 -0.44541723 H -1.67199100 -1.35242800 -0.00932800 H -3.03566814 -2.02369119 0.25980357