%nproc=4 %Mem=4000MB %Chk=M06_ts1_3_c_less #p SCRF=(SMD,Solvent=Dichloromethane) M06/genecp opt freq=noraman nosymm # scf(maxcyc=100) gfinput gfprint pop=full opt freq 1 1 Au 0.11706200 -0.82952500 0.61624000 P 2.39470200 -0.28589900 0.26593000 C 2.93246100 -0.14808200 -1.47100000 H 2.33934900 0.61716700 -1.98593700 H 3.99482700 0.12693500 -1.51730200 H 2.78687900 -1.10613500 -1.98445900 C 3.58748300 -1.45229600 1.00240400 H 4.61524800 -1.10104000 0.83833000 H 3.40292000 -1.53784100 2.08006600 H 3.46747400 -2.44443400 0.55075900 C 2.85209900 1.32284300 0.99368400 H 3.91676400 1.53444900 0.82453900 H 2.25033300 2.11930800 0.53912800 H 2.65139800 1.31118100 2.07253100 C -1.87203600 -1.25903700 0.99958400 H -2.49167700 -1.78079000 0.26033400 C -2.46627900 -1.00579600 2.18509400 C -4.57866100 -0.27290700 1.96963800 C -3.92384700 -1.47788100 2.47449900 H -4.16078600 -2.36815200 1.88708900 H -4.06664400 -1.68756300 3.53734100 C -1.80002900 -0.21444100 3.24853900 C -1.40625000 -0.75102200 4.47970300 C -1.52327500 1.14453900 3.02893000 C -0.78217100 0.01919900 5.45792900 C -0.90164300 1.92870300 3.99108700 H -1.82660000 1.58068900 2.07645700 C -0.53700700 1.36550800 5.21215300 H -0.48047900 -0.43426700 6.39988600 H -0.70888000 2.98118100 3.79138100 H -0.05303900 1.96953300 5.97729200 C -4.98201900 -0.24891800 0.54096400 H -4.46030800 0.53001700 -0.02955400 H -4.81297200 -1.21215500 0.05280100 H -6.05439100 -0.01144100 0.48120200 C -4.75237500 0.88654300 2.79544000 C -5.01513500 2.14644100 2.20639600 C -4.62026000 0.81979800 4.20376000 C -5.09476400 3.28592200 2.98338000 H -5.12992000 2.23040800 1.12858000 C -4.71524900 1.96219200 4.97725000 H -4.46583000 -0.13508100 4.69968300 C -4.93835000 3.19686500 4.36835300 H -5.27547700 4.25080300 2.51512600 H -4.61284800 1.89391300 6.05772000 H -4.99749300 4.09724300 4.97704800 Br -1.64117700 -2.62295300 4.83823900 C H P 0 6-31G* **** Br 0 LANL2DZ D 1 1.0 0.428 1.0 **** Au 0 SDD **** Br 0 LANL2DZ Au 0 SDD