%nprocshared=64 %mem=880000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.200948.ax4-login/rwf # pop(always) irc=(maxpoints=200,recalc=3,calcfc,maxcycle=40,tight,cartesian,lqa,stepsize=10) wb97xd scrf=(cpcm,solvent=dichloromethane) def2svpp TS23 0 1 C -1.66742751 -0.09335502 0.08607066 C -3.14162546 -0.32365625 -0.33512154 C -3.95191198 0.96069583 -0.39826736 C -3.29887325 1.88968746 -1.43158720 C -1.80859896 2.11996494 -1.15594177 C -1.00110516 0.82824326 -0.95119523 C -3.60514392 -1.48214474 0.53872445 H -3.10138731 -0.71778964 -1.37055850 H -3.99259505 1.44590146 0.59355179 H -4.99329061 0.73846753 -0.68941302 H -3.42203724 1.43539658 -2.43301731 H -3.82474119 2.85946094 -1.45929247 H -1.68436805 2.75707004 -0.26557759 H -1.35838447 2.68173297 -1.99271689 H -0.90796535 0.28781352 -1.91182866 H 0.01613791 1.09628492 -0.62920299 C -1.51113273 0.50664257 1.49064211 C -1.13470601 -1.52591451 0.02373258 H -4.52778846 -1.95750978 0.16831725 H -3.79047582 -1.16878625 1.57754987 C -2.47299092 -2.51688464 0.47194488 C -0.63820085 -2.25898482 1.10135248 H -0.81207326 -1.86410756 -0.96782011 H -2.52374541 -3.21709873 -0.37178990 H -2.45183237 -3.13993303 1.38509621 H -0.44345767 0.53408814 1.76675038 H -1.86602279 1.54628811 1.51813638 H -2.05815925 -0.04948210 2.27024730 O 1.66640117 -0.76028696 0.43984479 H -0.75321394 -1.84395681 2.10890946 C 0.14174629 -3.51166244 0.97569114 H -0.14991464 -4.25100989 1.73708839 H 0.09350621 -3.93760072 -0.03667474 H 1.18805010 -3.21662651 1.17483969 S 2.36337662 -0.94191800 -0.96406353 O 1.79045018 -2.14536459 -1.54422759 O 2.28978572 0.29491768 -1.73576219 C 4.05847907 -1.21411575 -0.52645906 H 4.63150377 -1.31337538 -1.46005406 H 4.39425374 -0.33839739 0.04961281 H 4.12073947 -2.13196374 0.07495231 H 1.95711144 0.10197254 0.96585959 Cl 2.47941268 1.53715305 1.95078506 H 2.27842343 2.58827737 0.03613945 H 0.54284911 2.91926806 1.70588190 O 0.02458646 3.56493479 1.19204309 H 0.44129246 3.48881418 0.30940381 O 1.89876030 2.94348282 -0.79747533 H 1.86262150 2.15332215 -1.36561878