%nprocshared=8 %mem=19800MB %NoSave %Chk=/var/tmp/pbs.802977.pbs/chk.chk %rwf=/var/tmp/pbs.802977.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 -0.83340100 -0.89422400 0.15315700 C -0.06871300 0.38202300 0.39517400 O -0.84391300 1.50472600 0.05013900 C 1.24459100 0.39188100 -0.39335100 O 2.08724200 -0.60977300 0.16182100 O -1.97177600 -0.88265500 -0.25791400 H 0.18667900 0.40133400 1.46368200 H -0.30158100 -1.83326000 0.36257000 H -1.70290300 1.16595200 -0.24411900 H 1.68429600 1.38773700 -0.29711400 H 1.04154900 0.20577200 -1.45179000 H 2.86467500 -0.70399800 -0.39547400 O -2.60214424 0.98660671 -1.79437643 H -2.12164543 0.91104269 -2.62203015 H -2.58208364 0.03191634 -1.69556559