%nproc=20 %Mem=40000MB %Chk=IE12_TS3a_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 Au 0.37237500 1.23717900 -0.43376000 P 2.62916900 0.62998600 -0.24734300 C 3.07988100 -0.09632000 1.35926100 H 2.86528100 0.61627600 2.16445300 H 4.14993100 -0.34340600 1.37158700 H 2.49640800 -1.00777600 1.53459100 C 3.16906600 -0.59888100 -1.47751300 H 4.23161200 -0.83464500 -1.32903400 H 3.02600300 -0.20005000 -2.48876800 H 2.57882100 -1.51695900 -1.37470400 C 3.77931800 2.02553600 -0.45694200 H 4.81529000 1.66860600 -0.38052500 H 3.59866300 2.77790300 0.31986900 H 3.63011300 2.49210100 -1.43786100 C -1.63928400 1.90528200 -0.63368300 C -2.35186200 0.86016600 -0.72837300 C -4.76808200 1.00489700 -1.72574500 C -4.53567300 1.16237300 -0.38556900 H -2.44027500 -0.21297900 -0.82638800 H -1.85242600 2.97037500 -0.62633500 H -4.79463700 1.91707700 -2.33181000 C -4.88381350 -0.31631044 -2.50844361 C -5.12506801 -0.29425589 -3.88240914 C -4.74734450 -1.53500292 -1.84382868 C -5.23048653 -1.49068328 -4.59140152 H -5.23337427 0.66668898 -4.40595139 C -4.85178728 -2.73186871 -2.55306340 H -4.55701869 -1.55256551 -0.76096366 C -5.09345462 -2.70990488 -3.92661773 H -5.42126930 -1.47338949 -5.67426779 H -4.74373428 -3.69259698 -2.02884974 H -5.17655422 -3.65311531 -4.48585371 C -4.58051095 2.57719887 0.22094342 C -4.34655677 2.75943172 1.58422184 C -4.85489497 3.67647318 -0.59260285 C -4.38766379 4.04061110 2.13386841 H -4.13102463 1.89249585 2.22547833 C -4.89507778 4.95821826 -0.04312603 H -5.03913549 3.53304528 -1.66713200 C -4.66165802 5.14043173 1.31990386 H -4.20388857 4.18425833 3.20852587 H -5.11103624 5.82480566 -0.68489113 H -4.69395911 6.15050692 1.75349477 H -4.62891915 0.37132600 0.32888870 16 17 F 16 18 F C H P 0 6-31G* **** Au 0 SDD **** Au 0 SDD --link1-- %nproc=20 %Mem=40000MB %Chk=IE12_TS3a_6a_F_A_3 #p SCRF=(SMD,Solvent=Dichloromethane) M06/genecp geom=checkpoint guess=read opt=(ts,noeigentest,calcfc,modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm # scf(maxcyc=100) gfinput gfprint opt freq 1 1 16 17 A 16 18 A C H P 0 6-31G* **** Au 0 SDD **** Au 0 SDD