%nprocshared=64 %mem=880000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.525848.ax4-login/rwf # IRC=(maxpoints=150,recalc=5,calcfc,maxcycle=40,tight,cartesian,lqa,stepsize=10) pop(always) wb97xd/6-311g(d,p) scrf=(cpcm,solvent=p-xylene) integral=(acc2e=12,grid=ultrafine) Title Card Required 0 1 C -1.17271275 -1.06725929 0.03184050 O -0.52400226 -0.73468956 -1.13527359 H -1.15477876 1.07025479 0.64970974 H 0.30369917 -0.22235971 -0.93829423 C -2.04080552 -2.28990357 -0.22773487 H -1.37641981 -3.12806593 -0.43872518 H -2.63803555 -2.52861452 0.65504350 H -2.69733392 -2.14165879 -1.08681630 C 2.54031304 -0.31254908 -0.08893598 N -2.01412759 0.12313722 0.45643975 H -2.42083332 -0.10575360 1.35958649 C -3.05498566 0.54269860 -0.48921010 H -3.45112247 1.51106821 -0.17984057 H -2.59816352 0.64006548 -1.47344665 H -3.87605805 -0.17491848 -0.54284744 O -0.34717212 -1.25863670 1.12148316 H 0.60760397 -1.36072493 0.84119482 C 4.02140967 -0.03317213 -0.26812953 H 4.23772785 0.11979435 -1.32754830 H 4.27717222 0.89350279 0.25227980 H 4.62577942 -0.85040224 0.12292150 O 1.73994635 0.54683334 -0.58080225 O 2.19087216 -1.34330346 0.51664700 N -0.23688497 1.97540153 0.75135376 H 0.62298056 1.50242752 0.42520889 C -0.51221093 3.13925574 -0.10393009 H -1.43622956 3.62441496 0.21318383 H 0.30213720 3.86529218 -0.07484178 H -0.63154499 2.79095015 -1.13020114 H -0.10269279 2.24890603 1.71904438