%nprocshared=28 %mem=370MW %chk=R_TS3_B.chk #p opt=(ts, calcFC, noeigentest, maxstep=2) freq sdd/def2tzv scrf=(smd,solvent=acetonitrile) empiricaldispersion=gd3bj pbe1pbe TS3-B Htransfer HOAc R 0 1 Ag 0.08599100 0.34138100 -0.96658100 P -1.66417500 -0.98036600 0.06783300 C -3.06272400 0.06194300 0.72355000 C -4.95191700 0.29632100 2.26702000 H -5.61860100 -0.14646100 3.00107500 C -5.08502700 1.64549000 1.90244200 H -5.85954300 2.26238300 2.34913000 C -3.20110200 1.42219600 0.34703900 C -2.39314400 2.10016700 -0.71053200 C -1.94731300 2.31532500 -3.12211900 H -2.04382400 1.91803600 -4.12773000 C -1.20315000 4.04679700 -1.58564400 H -0.69938700 4.99377400 -1.42693700 C 2.03826800 1.10849700 -1.62152500 C 2.93318700 0.11234500 -1.71594900 H 2.09471800 1.86993300 -2.40457800 C 3.16627800 -1.11887300 -0.84463700 O 4.56560300 -1.51301600 -1.26444200 C 4.90783700 -0.86451800 -2.41297800 O 5.92260900 -1.05186300 -3.06866900 O 3.93158700 0.06948800 -2.74241900 C -3.94785500 -0.47921400 1.67897800 H -3.85090600 -1.51546100 1.97700000 C -1.69925500 3.32688700 -0.46651800 C -1.32104500 3.54987100 -2.88654700 H -0.91352500 4.12482500 -3.71396100 C -4.21708700 2.19259600 0.95360100 H -4.31849900 3.23513600 0.66723700 C -2.48867800 1.62164900 -2.03129600 H -3.05558900 0.71289300 -2.20295300 C 2.24990300 3.52679800 0.87117800 O 2.35772400 4.06341100 1.99812300 C 2.27346600 4.31695900 -0.41587200 H 1.41817900 4.05596200 -1.04582600 H 2.26186600 5.38856600 -0.20875500 H 3.18377300 4.06898600 -0.97560900 O 2.13827900 2.19440900 0.73470800 H 1.91152300 1.66796800 -0.38615900 C -0.83420300 -1.84152500 1.54420500 C -0.43536800 -0.80189600 2.60230600 C -1.52990700 -3.05629900 2.17213500 H 0.08876500 -2.20891300 1.07103000 C 0.45834200 -1.43830800 3.67716800 H -1.33921300 -0.38840900 3.07257900 H 0.09268200 0.03430300 2.12429700 C -0.60895900 -3.68894500 3.22967700 H -2.46849800 -2.75969000 2.65630700 H -1.77262300 -3.79988600 1.40377400 C -0.21235000 -2.66797200 4.30535400 H 0.69385600 -0.69427500 4.44958900 H 1.41289400 -1.73968500 3.21953900 H -1.11205200 -4.55082600 3.68768600 H 0.29914400 -4.06982200 2.73763400 H 0.46049000 -3.13180800 5.03873100 H -1.11384500 -2.34994500 4.85106500 C -2.36670300 -2.38917800 -0.99444000 C -3.74641400 -2.90512800 -0.56281100 C -2.37470100 -2.02652900 -2.48758700 H -1.62423700 -3.18794200 -0.84269700 C -4.15102900 -4.12190900 -1.41204600 H -4.48838900 -2.10457800 -0.69227900 H -3.75091100 -3.18124900 0.49649400 C -2.76464200 -3.24548300 -3.33598600 H -3.10855900 -1.22919600 -2.66554300 H -1.39261300 -1.64083400 -2.78974300 C -4.13357900 -3.79507700 -2.91143600 H -5.14897400 -4.46492900 -1.10824700 H -3.45175600 -4.94800700 -1.21175900 H -2.77628000 -2.96809100 -4.39852400 H -2.00494100 -4.03131200 -3.21540300 H -4.38148000 -4.69020600 -3.49716600 H -4.90832800 -3.04368700 -3.12741400 N -1.52708800 3.83024200 0.82019600 C -1.23092700 2.95726300 1.95715600 H -0.29493200 3.28060700 2.43205900 H -2.02838000 2.97245600 2.71224700 H -1.09191000 1.92865600 1.62317700 C -1.19545800 5.23695300 1.02009000 H -1.44066800 5.51134400 2.05140800 H -0.12876900 5.45613100 0.85760900 H -1.78692400 5.87443500 0.35491800 C 3.38670700 -0.94889100 0.64496500 C 3.19757300 -2.03445000 1.51568400 C 4.08874900 0.18158100 1.09972100 C 3.71357100 -1.99180300 2.81950500 H 2.68966100 -2.92650100 1.16847200 C 4.57894000 0.23534700 2.40820000 H 4.26342200 1.01695700 0.43181600 C 4.40291100 -0.85841200 3.27198900 H 3.57525200 -2.84401300 3.47870500 H 5.11093900 1.11917700 2.74805300 H 4.80214200 -0.82807900 4.28188900 C 2.23793200 -2.25895900 -1.32150100 H 1.26611700 -2.14299700 -0.83614300 H 2.09332100 -2.16647300 -2.40725400 O 2.71812800 -3.57529900 -0.98860200 H 3.60785100 -3.71709800 -1.37321600