%nproc=4 %Mem=4000MB %Chk=M06_ts3a2_3c2_qui_more #p SCRF=(SMD,Solvent=Dichloromethane) M06/genecp opt freq=noraman nosymm # scf(maxcyc=100) gfinput gfprint pop=full opt freq 1 1 Au 1.33298400 0.05294900 0.10699700 P 3.47984400 -0.64481100 0.82429500 C 3.43369300 -1.35704100 2.50409800 H 2.80666400 -2.25708700 2.51049200 H 4.44476100 -1.61832100 2.84552400 H 2.99500400 -0.62787900 3.19877000 C 4.69250900 0.71084800 0.97148100 H 5.65060500 0.33572100 1.35738300 H 4.85447700 1.17586300 -0.00847200 H 4.30313900 1.47521900 1.65646600 C 4.34829000 -1.90676200 -0.16538800 H 5.32109400 -2.14414800 0.28604600 H 3.74276200 -2.81998600 -0.21613600 H 4.50500300 -1.53735500 -1.18586800 C -0.57306500 0.68344100 -0.39539600 H -0.79243400 0.97645000 -1.43075900 C -1.63626900 0.72952100 0.43215000 C -3.84095300 2.05588900 0.60024900 C -3.02974000 1.02573200 -0.09546100 H -2.93280100 1.41643900 -1.12830100 H -3.60361700 0.09551300 -0.20078000 C -3.10056500 3.07120800 1.36066800 H -2.09899500 3.20624600 0.93210600 H -3.60994400 4.03266900 1.44970000 H -2.94128600 2.67684400 2.38149900 C -1.56189100 0.28462800 1.85479900 C -2.38477200 -0.78166500 2.25662200 C -0.71548400 0.81759500 2.84289200 C -2.34443800 -1.31525300 3.53776800 H -3.05696000 -1.22490600 1.52175900 C -0.66013800 0.28932800 4.13223000 C -1.47132300 -0.78337600 4.48085600 H -2.98864400 -2.15365800 3.79579300 H 0.01327400 0.72820300 4.86647700 H -1.42220400 -1.19138200 5.48848100 C -5.25947600 2.07332900 0.50751900 C -6.02421600 2.97326800 1.29680500 C -5.94891500 1.20036900 -0.37614400 C -7.40164300 2.98647700 1.21368000 H -5.53157500 3.64318900 1.99621000 C -7.32379100 1.24333600 -0.47591900 H -5.39942100 0.50755300 -1.00724800 C -8.05136600 2.12928400 0.32344300 H -7.97817500 3.66622900 1.83634800 H -7.83974600 0.58481100 -1.16991100 H -9.13718600 2.15101500 0.25084300 Br 0.40034800 2.35809200 2.53461800 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