%nproc=20 %Mem=20000MB %Chk=IE9_OMe_4+2_TS100_200_more #p SCRF=(PCM,Solvent=Dichloromethane) BP86/genecp opt EmpiricalDispersion=GD3 freq=noraman nosymm # scf(maxcyc=100) gfinput gfprint opt freq 1 1 Au -1.13451300 6.57027800 7.36839800 C -2.21161500 3.16950400 7.50403100 C -2.79427100 2.14522900 8.28932400 C -3.57954200 1.12964100 7.73031300 C -3.80084200 1.11225400 6.34627800 C -3.20578200 2.09353700 5.54530000 C -2.40172600 3.12358400 6.09024700 C -1.74567100 4.00942400 5.08151000 C -0.78855300 3.43154100 4.21797400 C -0.19893900 4.17651900 3.19286200 C -0.57213500 5.52109200 2.98417000 C -1.52778100 6.10603900 3.83629700 C -2.11282200 5.35393600 4.86803600 C 0.10491900 7.65286500 1.85580300 C 0.51833300 7.98051700 0.38891300 C 0.05832700 6.75601200 -0.45468300 C -0.65341200 5.81017400 0.53536800 C 1.08715600 8.15995200 2.89893200 C 1.30198900 9.54732800 3.00945200 C 2.15600400 10.06187900 3.99527800 C 2.82601400 9.20789400 4.88452300 C 2.61375700 7.82873200 4.77347900 C 1.76355800 7.30450000 3.78517600 C 2.23740400 11.54847800 4.22919900 C 3.20791300 6.89896900 5.80033800 C -2.17251600 5.95676600 0.64500500 C -2.89263600 4.91138500 1.26040100 C -4.23913500 5.07059300 1.61377200 C -4.91702100 6.26052300 1.31462900 C -4.21921500 7.28776900 0.66250500 C -2.85611900 7.15064100 0.34598400 C -4.93133400 4.00237200 2.42399200 C -4.98494100 8.52404500 0.26126900 C 0.54453600 3.69066300 8.54938000 C -2.02705900 4.82007200 10.08244800 P -1.19171600 4.45792000 8.37054100 N -0.01877800 6.18723600 1.84732000 F 3.48098100 11.95375600 4.59247800 F 1.38869700 11.91150200 5.25897900 F 1.85919500 12.27285400 3.14158200 F 2.37712200 6.78954700 6.89928700 F 4.40908900 7.33793300 6.27181200 F 3.38234700 5.63600800 5.32664400 F -6.25242400 3.89190300 2.11221300 F -4.86371600 4.28230000 3.76388300 F -4.36052000 2.77221700 2.25161200 F -4.16269300 9.56885400 -0.05313600 F -5.77876500 8.29771400 -0.82324100 F -5.81090600 8.94978400 1.26953300 H -0.87137400 8.15289900 2.05868400 H 1.61073600 8.11130300 0.32477200 H 0.05220000 8.92346900 0.05973900 H 0.93163600 6.23691800 -0.88003500 H -0.59619000 7.03363700 -1.29646000 H -0.41616400 4.75137700 0.33414300 H -2.62794200 2.12844500 9.36650300 H -4.01294200 0.36102700 8.37836300 H -4.42276500 0.33508600 5.88969500 H -3.36480200 2.08628400 4.46316900 H -0.50814900 2.38175100 4.35713500 H 0.54326400 3.72223500 2.52778900 H -2.93558500 5.78733800 5.44460100 H -1.86528100 7.13087100 3.66628400 H 0.78370000 10.23502700 2.33505900 H 1.62542300 6.22455100 3.72004800 H 3.46469900 9.62896600 5.66472500 H -5.96983000 6.38551800 1.58109100 H -2.33822500 7.98639200 -0.13296800 H -2.38492900 3.97570600 1.50946600 C -1.41071400 8.63184400 6.92899500 C -2.08793300 8.99455800 5.67531200 C -3.38656900 8.52172700 5.37609200 C -1.41740000 9.80848800 4.73767400 C -4.00399100 8.87032200 4.16629500 H -3.90323000 7.88543300 6.10341500 C -2.04210600 10.15704600 3.53127900 H -0.40702200 10.15937300 4.95897100 C -3.33384000 9.69094500 3.24067000 H -5.00452200 8.49423900 3.93136600 H -1.51704100 10.79836600 2.81534000 H -3.81144600 9.96239400 2.29785100 C -0.93614000 9.32564100 7.92392300 C 0.40601100 11.72368300 8.63400600 H 0.11546100 12.28199100 9.54140700 H 1.17731700 12.31916200 8.11679900 C -0.78963800 11.54098100 7.72367400 H -0.60367100 11.60375100 6.64625900 C -2.11611700 11.55580600 8.13117900 C -2.55392700 11.59511900 9.57157100 H -1.72704500 11.65277100 10.29450500 H -3.21673200 12.46580800 9.73256200 H -3.15872300 10.69794900 9.80318700 C -1.51581800 6.19619000 10.59122900 H -0.41862800 6.24400600 10.67786400 H -1.84641600 7.02014100 9.93538800 H -1.94055700 6.37295100 11.59712300 C -1.74965400 3.79144900 11.20280700 H -2.03841800 2.75939700 10.95350300 H -0.68834500 3.78752600 11.50151000 H -2.33908300 4.08409300 12.09150300 C -3.54596000 4.95716800 9.81772500 H -3.74304900 5.66009200 8.98656600 H -4.03040500 3.99738700 9.57851100 H -4.02770500 5.36488300 10.72591100 C 1.41245900 4.62188100 9.42256200 H 1.41275400 5.65671600 9.03697700 H 1.08708900 4.63462900 10.47607100 H 2.45577800 4.25582100 9.40340900 C 0.51193000 2.26026000 9.12763800 H 1.54210600 1.85752700 9.11888200 H 0.15183200 2.22479900 10.16733300 H -0.11536000 1.58871100 8.51679100 C 1.13269100 3.63827900 7.12013300 H 2.16541900 3.24610300 7.17723200 H 0.55292200 2.96625400 6.46708700 H 1.17500500 4.63409500 6.65032800 C -0.13009000 9.33687000 9.16543600 H 0.27072900 8.32231000 9.33276600 H -0.75952500 9.58249400 10.04101800 C 1.03082700 10.35344000 9.04314100 C -3.23911100 11.59937300 7.12966900 H -3.83563300 12.51601300 7.30442000 H -2.88498400 11.59749400 6.08841200 H -3.92555400 10.74495400 7.26831300 C 1.75587200 10.49234500 10.38523200 H 2.54108200 11.27628300 10.30277300 H 1.03853100 10.82139800 11.17111800 C 1.98864400 9.85977000 7.93424500 H 2.34487200 8.84246000 8.17262200 H 1.42618900 9.80161400 6.98383700 O 2.32665900 9.23118400 10.72893500 O 3.08740100 10.75072700 7.71799200 C 3.03563600 9.28577800 11.96718800 H 2.36882100 9.57241500 12.80740500 H 3.43888700 8.27735700 12.15094600 H 3.87588100 10.01145200 11.92212100 C 4.32615800 10.27448200 8.26565000 H 4.25635700 10.08066800 9.35241800 H 4.64822500 9.33884100 7.76590000 H 5.07375800 11.06149900 8.07721200 C H P F N O 0 6-31G* **** Au 0 SDD **** Au 0 SDD