%nproc=20 %Mem=20000MB %Chk=IE9_OMe_4+2_TS100_200 #p SCRF=(PCM,Solvent=Dichloromethane) BP86/genecp opt=(modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm # scf(maxcyc=100) gfinput gfprint opt freq 1 1 Au -1.17935800 6.38446300 7.36591700 C -2.32875900 3.02411900 7.55362500 C -2.95565100 2.01916500 8.32943200 C -3.74935100 1.01931800 7.75309100 C -3.93807800 0.99957800 6.36380900 C -3.30229800 1.96401700 5.57271700 C -2.48757100 2.97330300 6.13639400 C -1.80642600 3.87003400 5.15608300 C -0.74513800 3.36186700 4.37706900 C -0.10744500 4.16481000 3.42616700 C -0.54297200 5.48849200 3.20356000 C -1.63200700 5.98683500 3.94320800 C -2.24965200 5.18515900 4.91556600 C 0.30341156 7.67772587 2.33258294 C 0.86896039 8.10313733 0.94032536 C 0.41582202 6.98679519 -0.04718016 C -0.46318810 6.03536170 0.78901427 C 1.47125002 8.03197300 3.23591329 C 1.72918198 9.39106645 3.48866789 C 2.80334377 9.77920519 4.30602622 C 3.64830238 8.81849028 4.87546604 C 3.37294165 7.46253742 4.64910380 C 2.30485355 7.06578742 3.83014641 C 3.00012692 11.24790124 4.58472995 C 4.18612343 6.43237813 5.38870863 C -1.95722749 6.35689412 0.82745760 C -2.83365118 5.38958292 1.36757864 C -4.15415687 5.71825421 1.69585854 C -4.65634941 7.00542895 1.44266478 C -3.80575637 7.95444313 0.86288336 C -2.46509454 7.64168710 0.57134643 C -5.01342199 4.72718057 2.44210049 C -4.30649766 9.33615169 0.52234221 C 0.39372600 3.48081700 8.70691400 C -2.19465700 4.74207700 10.09555100 P -1.30412300 4.30489900 8.43035500 N 0.10484300 6.23040400 2.16976900 F 3.99627702 11.48042035 5.48637961 F 1.85185340 11.79874980 5.10595052 F 3.28782734 11.95406063 3.45846965 F 3.73784034 6.30871506 6.69162893 F 5.50067120 6.77101961 5.47099919 F 4.10417688 5.19452216 4.83170055 F -6.30575798 4.74058544 2.00936444 F -5.04506208 5.01794308 3.78082530 F -4.55174652 3.44672968 2.32658265 F -3.43388715 10.30320536 0.95030578 F -4.44610062 9.50788371 -0.82243693 F -5.51739656 9.60791239 1.09368503 H -0.60097204 8.18007938 2.75192431 H 1.96851004 8.16186312 0.98441247 H 0.49556893 9.10214230 0.66101237 H 1.29018946 6.42960510 -0.41844058 H -0.12044903 7.37812820 -0.92691372 H -0.32458812 4.97814958 0.50599083 H -2.81941000 2.00503500 9.41117100 H -4.21744600 0.26431700 8.39300800 H -4.56817900 0.23516400 5.89710000 H -3.43944900 1.96487100 4.48640600 H -0.41351400 2.32907400 4.52845600 H 0.72941400 3.77523800 2.83663800 H -3.14034200 5.55517100 5.42997400 H -2.02636300 6.98506000 3.74088100 H 1.07985313 10.15716384 3.05072535 H 2.12448047 6.00327480 3.65966785 H 4.50258163 9.11589661 5.48698913 H -5.68630669 7.26341437 1.69950141 H -1.82275434 8.42137268 0.15193176 H -2.46602077 4.38183778 1.57966991 C -1.62196900 8.42260200 6.89823700 C -2.55386600 8.64885800 5.78408600 C -3.80939200 7.99996500 5.75299300 C -2.18514300 9.48256800 4.70576600 C -4.67120500 8.17472200 4.66285800 H -4.09892800 7.35956700 6.59370300 C -3.04556400 9.64222600 3.60754700 H -1.21699500 9.98710600 4.72924700 C -4.28982200 8.98985300 3.58241800 H -5.63757400 7.66010600 4.64864000 H -2.73973200 10.26759800 2.76305500 H -4.95825800 9.11256700 2.72721200 C -1.07785600 9.17610000 7.80385400 C -0.11306200 11.79323200 8.40651400 H -0.37612600 12.24470300 9.37824800 H 0.44136500 12.55358800 7.83068500 C -1.36400900 11.41413100 7.64391200 H -1.31741200 11.49712400 6.55193900 C -2.61081300 11.20904900 8.21018300 C -2.86090500 11.14206500 9.69414700 H -1.97001500 11.33447900 10.30973800 H -3.64435600 11.86981600 9.97626100 H -3.25596600 10.14229600 9.95756400 C -1.64719800 6.10996300 10.59156700 H -0.55447000 6.11264200 10.73145500 H -1.90341700 6.92948400 9.89733300 H -2.11316300 6.33423300 11.56951600 C -2.00953300 3.72999000 11.24934400 H -2.35786600 2.71160400 11.01900900 H -0.95947400 3.66824500 11.57836100 H -2.60322000 4.08255000 12.11332700 C -3.69563000 4.92532200 9.76627400 H -3.83896800 5.62876200 8.92475600 H -4.19667300 3.97764400 9.51168000 H -4.20285100 5.35140900 10.65201700 C 1.24902300 4.38121300 9.62229100 H 1.31555800 5.41116500 9.23372200 H 0.86785900 4.41179100 10.65610500 H 2.27512000 3.97002200 9.66178000 C 0.27973400 2.05699300 9.29022600 H 1.29716500 1.63101000 9.37167200 H -0.16819500 2.04262500 10.29594100 H -0.31052900 1.39378900 8.63544700 C 1.04773200 3.40218000 7.30966600 H 2.07017800 2.99363800 7.41608900 H 0.48546200 2.73124200 6.64057500 H 1.12173200 4.39195000 6.82928100 C -0.09594400 9.32778900 8.90267200 H 0.51368000 8.40763500 8.92870900 H -0.61367800 9.41267900 9.87677300 C 0.79174600 10.55546100 8.63381600 C -3.84684600 11.08866100 7.35983700 H -4.53554600 11.91593400 7.62137100 H -3.63202500 11.13225800 6.28190500 H -4.38850800 10.14959300 7.57186300 C 1.77790577 10.78482389 9.79419593 H 2.01275872 11.82652439 9.86204975 H 1.33206964 10.45927682 10.71079248 C 1.61549113 10.28776963 7.36047971 H 2.03201031 9.30319882 7.40555860 H 0.98159884 10.36792129 6.50219288 O 2.97559339 10.04070132 9.55602376 O 2.67090500 11.24790890 7.26490715 C 3.97775248 10.43529932 10.49669883 H 3.71708755 10.07225856 11.46888976 H 4.92216464 10.02591052 10.20448915 H 4.04387222 11.50298744 10.52057903 C 3.93050318 10.59024786 7.42551342 H 3.80460723 9.72380661 8.04059860 H 4.30399289 10.29597145 6.46696930 H 4.62540560 11.25886974 7.88914627 82 86 F C H P N O F 0 6-31G* **** Au 0 SDD **** Au 0 SDD —link1— %nproc=20 %Mem=20000MB %Chk=IE9_OMe_4+2_TS100_200 #p geom=checkpoint guess=read SCRF=(PCM,Solvent=Dichloromethane) BP86/genecp opt=(ts, noeigentest, calcfc,modredundant) EmpiricalDispersion=GD3 freq=noraman nosymm # scf(maxcyc=100) gfinput gfprint opt freq 1 1 82 86 A C H P N O F 0 6-31G* **** Au 0 SDD **** Au 0 SDD