%nprocshared=64 %mem=880000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.525956.ax4-login/rwf # opt(calcfc) freq wb97xd/6-311g(d,p) scrf=(cpcm,solvent=p-xylene) pop=always integral=(acc2e=14,grid=ultrafine) scf=conver=10 Title Card Required 0 1 C -1.75574500 0.53217000 -0.78763800 O -1.29420300 1.06703800 0.21352800 H -0.57092700 -1.94014400 0.01322500 C -3.23173300 0.39574700 -1.00517900 H -3.60915300 1.30708900 -1.47817800 H -3.44775000 -0.45819100 -1.64244100 H -3.71792800 0.28062300 -0.03775900 C 2.31689200 -0.77672400 -0.46349500 N -1.56949700 -2.01072300 0.19115400 H -1.88578900 -2.89622200 -0.18261200 C -1.86659500 -1.90016700 1.61141200 H -1.45895200 -2.70610400 2.23903500 H -1.47315000 -0.94916300 1.97834700 H -2.95108900 -1.87755700 1.75713900 O -1.00915300 0.13153400 -1.79518300 H -0.09229900 -0.11358800 -1.46636300 C 3.10977400 -2.01026700 -0.07146700 H 3.00773500 -2.78129000 -0.83674600 H 4.16019000 -1.76823800 0.08484300 H 2.69451200 -2.41209600 0.85705900 O 1.13872700 -0.95189800 -0.86398900 O 2.88134300 0.34191000 -0.34048300 N 1.14129300 2.23761700 -0.29285900 H 1.89585800 1.44650100 -0.39967900 C 1.50954800 3.16806500 0.78988700 H 1.65458100 2.58930300 1.70031900 H 2.43821800 3.67600200 0.53617500 H 0.71610100 3.89786700 0.94525200 H 1.03066300 2.71818600 -1.18092900 H 0.23852700 1.76272100 -0.07237400