%nproc=4 %Mem=4000MB %Chk=M06_ts7_9_a2_more #p SCRF=(SMD,Solvent=Dichloromethane) M06/genecp opt freq=noraman nosymm # scf(maxcyc=100) gfinput gfprint pop=full opt freq 1 1 C 1.49447000 1.34190100 -1.22546000 C 2.82494800 0.48847900 0.67407500 C 1.76742500 1.21948800 0.26155100 H 0.94305100 2.29206500 -1.44465400 H 2.41512600 1.42070000 -1.82075900 C 0.85626500 1.95460400 1.16925300 C 0.71198300 3.34304800 1.01223900 C 0.06948700 1.35052900 2.16465500 C -0.14175700 4.09232800 1.80822300 C -0.79532200 2.08960600 2.97051600 C -0.89891300 3.46363600 2.79301400 H -0.21319200 5.16839200 1.66271400 H -1.38525500 1.59001200 3.73666900 H -1.57186200 4.03819900 3.42606200 C 0.53558100 0.41266500 -1.79432900 H 0.71645600 0.22419900 -2.86455800 Au -1.13155300 -0.33895000 -0.91775800 P -3.19045900 -1.09714900 0.01340300 C -3.69629300 -0.24851400 1.54406900 H -4.66870400 -0.63289400 1.87930600 H -2.95270400 -0.41868900 2.33375800 H -3.77761300 0.83018900 1.36293800 C -4.61408700 -0.90364200 -1.10552300 H -4.43257000 -1.45269600 -2.03717700 H -5.52444300 -1.28964400 -0.62805400 H -4.75681800 0.15657400 -1.34593600 C -3.18480300 -2.86587700 0.44855300 H -2.38904300 -3.07127400 1.17494700 H -4.15228800 -3.15044700 0.88343600 H -3.00027800 -3.46812400 -0.44878600 C 3.33673700 0.48205200 2.08058000 H 2.79025200 1.16805200 2.73657500 H 3.29484500 -0.52718500 2.51467400 H 4.39597800 0.77904000 2.09078400 C 3.57366200 -0.37391100 -0.27389800 C 2.90761300 -1.39698700 -0.96466300 C 4.94915000 -0.21836400 -0.47581600 C 3.59166600 -2.22394400 -1.85156200 H 1.84633300 -1.57384000 -0.76700400 C 5.63191200 -1.03918300 -1.36823800 H 5.48639900 0.56830200 0.05406100 C 4.95597900 -2.04265800 -2.05890200 H 3.05927300 -3.01892100 -2.37128100 H 6.69935200 -0.89345300 -1.52581200 H 5.49461000 -2.68722900 -2.75140700 H 1.30892800 3.84121100 0.24761000 Br 0.10831000 -0.54934000 2.47077800 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