%nprocshared=24
%mem=100GB
%chk=a1_s1_m.chk
#p opt freq wb97xd/6-311g(d,p)
scrf=(smd,solvent=acetonitrile) temperature=353.15

A1 ts1 m

0 1
 C                 -1.23355800    3.31970400   -1.96626200
 H                 -1.62198300    2.34500200   -2.29109600
 H                 -0.55321000    3.66367100   -2.75189000
 C                 -2.39207300    4.28836700   -1.78264800
 H                 -2.01292400    5.31019100   -1.68715500
 H                 -3.06386800    4.25455400   -2.64214200
 C                 -3.15188900    3.91115800   -0.52396700
 H                 -3.91716400    4.66147800   -0.29348200
 H                 -3.65730900    2.94653500   -0.65301400
 N                 -0.44177400    3.15122900   -0.75236500
 H                  0.78612000    2.77393900   -0.91422200
 C                 -2.85688300    3.88307000    1.93841300
 H                 -3.63806800    4.64495600    1.91786800
 H                 -3.32883900    2.91886200    2.15767500
 C                 -1.82645300    4.21984200    3.00957000
 H                 -2.28141000    4.12512600    3.99746900
 H                 -1.48088600    5.24978300    2.88170200
 C                 -0.65443700    3.26558700    2.87707800
 H                  0.16985200    3.56053600    3.53127300
 H                 -0.96408800    2.24539000    3.16815400
 C                 -0.96883700    3.41686500    0.41506800
 N                 -2.24420400    3.85324000    0.61181600
 N                 -0.16940800    3.29298200    1.51314700
 H                  0.73772700    2.90138500    1.32677500
 C                  2.81289900    1.10570900    0.86579600
 O                  2.12853600    0.08191500    0.39167400
 O                  1.71544700    2.41245900   -1.21280900
 O                  2.35939200    1.97594800    1.57834900
 O                  3.96735400    1.31786100    0.27492300
 C                  4.66912500    0.36171700   -0.60846800
 C                  5.96091700    1.13051800   -0.93481300
 H                  6.35596500    1.50220500    0.01856200
 C                  0.05872600   -0.93289300   -0.24590200
 O                 -1.30004800   -0.93372800    0.30843300
 C                 -2.31799800   -1.42729100   -0.38306400
 O                 -2.26243300   -2.11689600   -1.37050400
 O                 -3.43017900   -1.02263600    0.22779400
 C                  0.74071500   -0.01808000    0.78926200
 H                  0.31406600    0.97369000    0.69424700
 C                  5.02345700   -0.86107900    0.24160900
 H                  4.11149000   -1.42229500    0.45645800
 H                  5.42895700   -0.51547900    1.19954800
 C                  7.01336700    0.22946800   -1.58727100
 H                  7.91020900    0.82692700   -1.75241500
 H                  6.64554200   -0.07843100   -2.57399400
 C                  0.63187100   -0.55859100    2.21530900
 H                  1.46864700   -0.15564100    2.78373600
 H                 -0.27547400   -0.15346600    2.66870300
 C                  0.66538900   -2.34378200   -0.22483500
 H                 -0.13379900   -3.05134900   -0.47647300
 H                  1.40198300   -2.41000000   -1.03044300
 C                  0.60072100   -2.10242200    2.30514100
 H                 -0.44566700   -2.42039300    2.26135800
 C                  1.32525000   -2.72585100    1.10562700
 H                  1.34205300   -3.81487500    1.20765600
 H                  2.36290200   -2.39741600    1.10581200
 C                  6.04003200   -1.76406800   -0.43964000
 H                  6.23699300   -2.62430500    0.20691800
 H                  5.63813500   -2.15803400   -1.37813700
 C                  7.34105600   -0.99803100   -0.73791300
 H                  7.72662700   -0.64383200    0.22960200
 C                  3.85455400    0.04482700   -1.85540700
 H                  3.17489400   -0.78735400   -1.66974000
 H                  3.25324100    0.92834800   -2.10225100
 H                  4.52406300   -0.22428500   -2.68100400
 C                  8.93495500   -2.96488100   -0.39129100
 H                  8.15968300   -3.69696500   -0.14361500
 H                  9.77602100   -3.50179500   -0.83495800
 H                  9.26502700   -2.52064400    0.55408500
 C                  8.40905200   -1.90241000   -1.32116200
 C                  8.87460200   -1.78810000   -2.56493800
 H                  9.64195800   -2.46202600   -2.93550500
 H                  8.51769200   -1.03138300   -3.25516800
 C                  1.16200400   -2.56332700    3.63382100
 C                  0.35808800   -2.99662500    4.60455200
 H                 -0.71765700   -3.05566200    4.46171700
 H                  0.74726400   -3.30515100    5.57110800
 C                  2.65552700   -2.49756000    3.81287000
 H                  3.15323000   -3.24545300    3.18654700
 H                  3.05251100   -1.52257900    3.51227800
 H                  2.93950700   -2.68162700    4.85106200
 C                  0.05395400   -0.29801400   -1.62968600
 H                 -0.19124600   -1.02906700   -2.39697800
 H                 -0.66902700    0.51189100   -1.65493500
 H                  1.02879000    0.14777600   -1.81741300
 O                  5.64267700    2.21211000   -1.78867200
 H                  6.45890400    2.68785500   -1.95927300
 H                  2.38716200    3.10159200   -1.11583800
 C                 -4.69229500   -1.26516700   -0.43558700
 C                 -5.65638500   -1.83658600    0.59389900
 H                 -4.51954100   -1.97890800   -1.24011000
 C                 -7.04345000   -2.10317400   -0.00752200
 H                 -5.76077900   -1.11303200    1.40638500
 H                 -5.22690000   -2.74657300    1.02026000
 C                 -6.57442400   -0.25670200   -1.68789700
 C                 -7.55719600   -0.80248300   -0.65500100
 H                 -7.72339600   -2.33698100    0.82193400
 H                 -6.95897000    0.66967200   -2.12930200
 H                 -6.44882600   -0.97176800   -2.50915000
 H                 -8.53761200   -0.95261100   -1.11110500
 H                 -7.68827300   -0.05879100    0.13606800
 C                 -8.45375700   -3.50192300   -1.62685200
 H                 -8.60743500   -2.75727000   -2.41465700
 H                 -8.51862800   -4.49194400   -2.08273200
 H                 -9.28079800   -3.38994600   -0.91742100
 C                 -7.12585600   -3.30354000   -0.94211500
 C                 -6.13610800   -4.17661800   -1.12982400
 H                 -6.27639300   -5.04245100   -1.77072700
 H                 -5.16330700   -4.07810700   -0.66093400
 C                 -5.19727700    0.03638900   -1.07106900
 C                 -4.22343800    0.56010000   -2.12215800
 H                 -3.25932300    0.80264000   -1.66749600
 H                 -4.06488700   -0.17491800   -2.91519900
 H                 -4.62249900    1.47364400   -2.57440300
 O                 -5.32361800    0.98917100   -0.01345800
 H                 -5.73123200    1.77421600   -0.38254800




