%nprocshared=12 %mem=19800MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5064543.cx1b/rwf # opt(calcall,ts,noeigentest,cartesian) # wb97xd/6-311g(d,p) scrf=(cpcm,solvent=acetone) integral=grid=ultrafine Title Card Required 0 1 C -3.97276431 -0.04425850 0.06469480 O -3.54319357 0.74884557 0.87674656 C -5.43126192 -0.06714577 -0.31657349 H -5.53852287 -0.06966179 -1.40456626 H -5.88139824 -0.99468731 0.05059196 H -5.95223877 0.78701022 0.11385917 O -0.03322602 -1.39193643 0.79505485 C 1.58096894 -0.72527943 -0.37640836 H 1.56017149 -1.64472149 -0.94828742 Br 3.27416959 -0.09758108 -0.02401171 C 0.36630373 -0.29503436 0.24711642 C -0.21112732 0.93743471 0.18534376 H -1.21862901 1.00669683 0.59103242 C -3.07869999 -1.04103848 -0.62813630 H -3.61133491 -1.96997663 -0.84206945 H -2.77801997 -0.61067452 -1.58990471 H -2.18096168 -1.24038648 -0.03900924 O 0.38168667 2.13513334 -0.32356642 C 0.68827691 3.01443405 0.76166750 H 0.39151575 2.55991169 1.68375330 H 1.74111155 3.20441562 0.78027466 H 0.16161000 3.93691291 0.63300236