%nprocshared=24
%mem=100GB
%chk=ts1_m.chk
#p opt=(calcfc,ts,noeigentest,maxstep=5) freq wb97xd/6-311g(d,p)
scrf=(smd,solvent=acetonitrile) temperature=353.15

TS Htbd h2o

0 1
 C                 -1.08914800    3.44110000   -2.08061700
 H                 -1.45970400    2.48080800   -2.45800700
 H                 -0.37075800    3.82346700   -2.80896400
 C                 -2.25102100    4.40126300   -1.90144700
 H                 -1.88190500    5.41947000   -1.74677700
 H                 -2.88169500    4.39917900   -2.79211200
 C                 -3.06330100    3.96810300   -0.69447800
 H                 -3.85523600    4.68683300   -0.47855100
 H                 -3.53006000    2.99333000   -0.87747100
 N                 -0.38709800    3.23968500   -0.82329500
 H                  0.63451000    2.85124100   -0.86648700
 C                 -2.86615900    3.96535600    1.79056100
 H                 -3.61730300    4.75539100    1.73240700
 H                 -3.38772700    3.02132700    1.98993800
 C                 -1.86532500    4.26069000    2.89298600
 H                 -2.35889800    4.17923800    3.86273500
 H                 -1.48616700    5.28114200    2.78601600
 C                 -0.71506900    3.27611900    2.80189200
 H                  0.08780300    3.54373700    3.48974700
 H                 -1.05749100    2.26632800    3.06034900
 C                 -0.93352300    3.47117600    0.36119500
 N                 -2.20787700    3.89227000    0.48696400
 N                 -0.17117600    3.29794000    1.45409000
 H                  0.76758900    2.89988500    1.33190800
 C                  2.68590900    1.30923200    0.60288500
 O                  2.09979800    0.10519700    0.34276700
 O                  1.99536800    2.25804500   -0.97941800
 O                  2.31993000    2.02822200    1.53549400
 O                  3.99881200    1.31426200    0.29736800
 C                  4.68771400    0.37006000   -0.56492300
 C                  6.00806800    1.09933900   -0.85931300
 H                  6.38295600    1.45841800    0.10960800
 C                  0.04751800   -0.89303800   -0.31179300
 O                 -1.31165500   -0.90319000    0.23685300
 C                 -2.32557300   -1.41675100   -0.44141000
 O                 -2.27300000   -2.03584200   -1.47315200
 O                 -3.42798000   -1.14330300    0.25550900
 C                  0.73504100   -0.00421600    0.73356100
 H                  0.27599300    0.97910700    0.68328600
 C                  4.99810300   -0.88239000    0.26507900
 H                  4.06488100   -1.41667800    0.44775100
 H                  5.38257300   -0.55509700    1.23801400
 C                  7.06237300    0.18853200   -1.48793700
 H                  7.98028800    0.77256200   -1.61892100
 H                  6.72452400   -0.09916400   -2.48888600
 C                  0.61159200   -0.56640100    2.15473100
 H                  1.46616000   -0.18221500    2.71488000
 H                 -0.28443200   -0.15774100    2.62729600
 C                  0.64892800   -2.30621600   -0.31633200
 H                 -0.13991300   -3.00468000   -0.60268500
 H                  1.40063300   -2.34648400   -1.10899200
 C                  0.55627600   -2.11110600    2.21863700
 H                 -0.49405400   -2.41185200    2.15405800
 C                  1.28884500   -2.71958600    1.01634000
 H                  1.29578300   -3.81072100    1.09556900
 H                  2.33111900   -2.39250900    1.03307900
 C                  6.02388600   -1.80229300   -0.39171700
 H                  6.18923200   -2.66502700    0.25819800
 H                  5.64012700   -2.18768200   -1.34411100
 C                  7.34537000   -1.05654500   -0.64807200
 H                  7.71409500   -0.72317700    0.33342600
 C                  3.93002300    0.04812000   -1.85080600
 H                  3.17099900   -0.71218400   -1.66817900
 H                  3.43170800    0.94463700   -2.21438900
 H                  4.61898000   -0.32605400   -2.61042500
 C                  8.87243600   -3.07671300   -0.30263900
 H                  8.07523300   -3.80531300   -0.12379700
 H                  9.72765700   -3.61025100   -0.72270300
 H                  9.15909200   -2.67375400    0.67480800
 C                  8.41047100   -1.97269900   -1.21814300
 C                  8.92612600   -1.83470200   -2.43957000
 H                  9.69027900   -2.51728100   -2.80080500
 H                  8.61490500   -1.04936100   -3.11983400
 C                  1.09186700   -2.60811400    3.54491500
 C                  0.26733200   -3.04715200    4.49559600
 H                 -0.80716200   -3.08494600    4.33691100
 H                  0.63776000   -3.38173400    5.46084200
 C                  2.58359900   -2.57175900    3.74582200
 H                  3.07760200   -3.31380400    3.10970000
 H                  3.00114900   -1.59720700    3.47303700
 H                  2.84971200   -2.78385100    4.78340800
 C                  0.05420500   -0.23551400   -1.68166300
 H                 -0.20851500   -0.94447400   -2.46629300
 H                 -0.66010800    0.59051500   -1.69532500
 H                  1.04319300    0.18501500   -1.86431600
 O                  5.73262900    2.20407900   -1.70692000
 H                  6.56109700    2.66835400   -1.84752200
 H                  2.66844100    2.94100700   -1.01816700
 C                 -4.70074400   -1.31824000   -0.39298600
 C                 -5.57788700   -2.16616000    0.51900600
 H                 -4.53003300   -1.82020100   -1.34439400
 C                 -6.99807400   -2.34638200   -0.03323000
 H                 -5.64531400   -1.67897700    1.49660500
 H                 -5.08885300   -3.13012700    0.67998600
 C                 -6.70932900   -0.14255900   -1.25156200
 C                 -7.59768900   -0.95395700   -0.31064500
 H                 -7.60386400   -2.80377100    0.75954300
 H                 -7.15231100    0.84010000   -1.44640600
 H                 -6.62474000   -0.65672200   -2.21587900
 H                 -8.60263700   -1.03807400   -0.72840100
 H                 -7.70521900   -0.42953700    0.64382600
 C                 -8.49350800   -3.39312300   -1.83081200
 H                 -8.74127600   -2.49447900   -2.40523100
 H                 -8.56355400   -4.25051000   -2.50317800
 H                 -9.25866300   -3.49582400   -1.05381500
 C                 -7.11804000   -3.28948100   -1.22337400
 C                 -6.11693900   -4.03160500   -1.69631200
 H                 -6.28223000   -4.72407700   -2.51682300
 H                 -5.10966800   -3.99229100   -1.29714800
 C                 -5.28880300    0.06211100   -0.70463100
 C                 -4.58156690    0.86771335   -1.81026293
 H                 -3.76840164    1.41846301   -1.38560182
 H                 -4.20763618    0.19772066   -2.55604146
 H                 -5.27727183    1.54669286   -2.25734400
 O                 -5.18428514    0.76345169    0.53718109
 H                 -5.78917125    1.50891236    0.53609361



