%nprocshared=8 %mem=19800MB %NoSave %Chk=/var/tmp/pbs.3303745.pbs/chk.chk %rwf=/var/tmp/pbs.3303745.pbs/rwf # opt(calcfc) freq wb97xd scrf=(cpcm,solvent=water) def2svp Title Card Required 0 1 C -1.34148500 -0.73585500 -0.20696000 O 2.91889500 -0.60746400 -0.38741900 C 2.83853100 0.79866500 -0.37859200 H 3.79326300 1.26940700 -0.08210800 H 2.54137900 1.20840300 -1.36027900 H 2.06765000 1.09228100 0.34813700 C -0.34793200 -0.29598400 -1.28180300 H -0.76514800 -0.50151600 -2.27773800 H -0.17470800 0.78564400 -1.19391600 H 0.62029600 -0.80674300 -1.18836900 O -2.50723000 0.00169700 -0.26828300 H -2.29088300 0.95142800 -0.39711600 H 3.50131700 -0.87650500 -1.10405400 O -0.77961500 -0.47120000 1.10028400 C 0.26510800 -1.29530900 1.57304300 H 0.60919100 -0.85404600 2.51871600 H -0.08581900 -2.31884200 1.78218000 H 1.12005900 -1.33168700 0.87785300 C -1.72359900 -2.20438200 -0.33364000 H -2.27906300 -2.34566000 -1.27035700 H -0.84339100 -2.86078300 -0.35350400 H -2.37165900 -2.49267000 0.50677400 O -1.87012400 2.65836700 -0.47160600 H -1.44152600 2.92842900 -1.29100200 H -1.14874400 2.64639800 0.19779500 O 0.03497000 2.10062700 1.34562400 H -0.06468700 2.39147000 2.25860200 H -0.27504500 1.16582900 1.33773600