%nproc=20 %Mem=40000MB %Chk=IE12_TS8a_6a_F_A_3 #p SCRF=(SMD,Solvent=Dichloromethane) M06/genecp opt=(modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm # scf(maxcyc=100) gfinput gfprint opt freq 1 1 C 2.41715800 4.54418100 0.49472400 H 2.45169400 3.45351700 0.51421900 C 1.29184700 5.12848100 1.41863300 H 0.84909600 6.05101400 1.03909000 C 2.70832300 5.21409600 1.83830200 H 3.02731700 4.47140100 2.57315200 C 2.36886500 5.19612600 -0.77514600 H 2.39134200 6.29164400 -0.71629000 C 4.79383100 6.13821000 -1.37385800 H 5.28975800 6.29986900 -0.41151700 C 4.42514500 4.86778900 -1.72804000 H 4.02457800 4.71182500 -2.73071600 C 0.29426400 4.16739300 1.94046600 C -1.05647400 4.39251600 1.65378500 C 0.64847300 3.02860600 2.67156100 C -2.03367900 3.50495600 2.09194300 H -1.33744100 5.27837900 1.08222200 C -0.32867000 2.14265200 3.11047100 H 1.69485500 2.82749500 2.90320100 C -1.67208400 2.37684800 2.82328400 H -3.08075900 3.69855000 1.86405200 H -0.03919600 1.26372100 3.68443800 H -2.43395300 1.68146700 3.17150400 C 3.46753900 6.48889700 1.92603800 C 4.77522100 6.43108300 2.42465100 C 2.95758500 7.72928000 1.53267600 C 5.55745300 7.57669900 2.51568900 H 5.17360100 5.46986900 2.75369300 C 3.74072100 8.87762400 1.62076800 H 1.93624600 7.81595000 1.16426400 C 5.04188400 8.80653700 2.10977400 H 6.56985100 7.50997800 2.91095200 H 3.32761300 9.83425300 1.30355900 H 5.65032500 9.70677400 2.18015600 C 4.53646200 7.34127200 -2.13985600 C 5.00733200 8.56416700 -1.63596300 C 3.82045000 7.34343100 -3.35125900 C 4.77115800 9.75300800 -2.31259000 H 5.56091900 8.56492300 -0.69651300 C 3.58226400 8.53276600 -4.02329500 H 3.44445400 6.40839000 -3.76667300 C 4.05650200 9.74026400 -3.50803200 H 5.14468600 10.69165200 -1.90693100 H 3.02417000 8.52196500 -4.95803500 H 3.86705200 10.67068300 -4.04075800 C 4.81123000 3.63500000 -1.03402200 C 4.37035800 2.41105900 -1.55500500 C 5.54119100 3.62947600 0.16107600 C 4.62210900 1.21827000 -0.88728800 H 3.80513700 2.40872000 -2.49020800 C 5.78821800 2.43842400 0.83246200 H 5.91650200 4.56509900 0.57430900 C 5.32235200 1.22971700 0.31733000 H 4.26616100 0.27759500 -1.30472700 H 6.35247100 2.45354900 1.76397400 H 5.51483500 0.29842800 0.84742100 Au 1.31912600 4.27149000 -2.31493900 P -0.04603600 3.13510900 -3.86122800 C 0.87016100 2.04490400 -4.99761100 H 1.47752200 1.33547300 -4.42207500 H 0.17636400 1.48626200 -5.64003600 H 1.53826900 2.64484800 -5.62740400 C -1.23495900 2.03506300 -3.02653400 H -1.87891800 2.62402400 -2.36154000 H -1.85923700 1.51259300 -3.76382000 H -0.69546400 1.29706200 -2.42054900 C -1.07540800 4.16964700 -4.94983900 H -0.43825900 4.80471700 -5.57675800 H -1.69892200 3.53433700 -5.59317100 H -1.72343400 4.81432100 -4.34426800 7 11 F 7 9 F C H P 0 6-31G* **** Au 0 SDD **** Au 0 SDD --link1-- %nproc=20 %Mem=40000MB %Chk=IE12_TS8a_6a_F_A_3 #p geom=checkpoint guess=read SCRF=(SMD,Solvent=Dichloromethane) M06/genecp opt=(ts,noeigentest,calcfc,modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm # scf(maxcyc=100) gfinput gfprint opt freq 1 1 7 11 A 7 9 A C H P 0 6-31G* **** Au 0 SDD **** Au 0 SDD