%nprocshared=8 %mem=19800MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4287727.cx1b/rwf # opt(cartesian) rwb97xd/6-311g(d,p) integral=grid=ultrafine Title Card Required 0 1 C(Iso=12) 2.25717125 1.22502906 0.18994145 C(Iso=12) 2.89614400 0.07027300 0.36838221 O(Iso=15) 3.47152663 -0.91766151 0.50341197 N(Iso=14) 0.86548367 1.25845219 0.11689098 N(Iso=14) 0.27455759 0.18020573 0.34063533 C(Iso=12) 1.05353613 -2.29692149 -1.33562412 O(Iso=15) 0.52898949 -3.10296389 -0.75050183 C(Iso=12) 3.00834487 2.52013033 0.04187309 H(Iso=1) 2.74953743 2.99553892 -0.90702292 H(Iso=1) 2.75206002 3.20463259 0.85412542 H(Iso=1) 4.08795817 2.36053827 0.05927751 C(Iso=12) -1.13666561 0.24525048 0.20227402 C(Iso=12) -1.84945359 -0.84959697 0.68379350 C(Iso=12) -1.81191352 1.30842551 -0.40078253 C(Iso=12) -3.23420430 -0.87667967 0.58243803 H(Iso=1) -1.30057063 -1.66721828 1.13577835 C(Iso=12) -3.19252876 1.27209940 -0.50430412 H(Iso=1) -1.24010658 2.14509840 -0.78063395 C(Iso=12) -3.90789532 0.18294366 -0.01185619 H(Iso=1) -3.78615157 -1.72808321 0.96346197 H(Iso=1) -3.71716371 2.09523829 -0.97614373 H(Iso=1) -4.98820352 0.16003738 -0.09843976