%nprocshared=24
%mem=100GB
%chk=a2_ts1m.chk
#p opt freq wb97xd/6-311g(d,p)
scrf=(smd,solvent=acetonitrile) temperature=353.15

A2 Ts1 m

0 1
 C                 -1.24595800    3.31970400   -1.99106200
 H                 -1.63438300    2.34500200   -2.30349600
 H                 -0.56561000    3.67607100   -2.76429000
 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                 -3.90476400    4.66147800   -0.29348200
 H                 -3.65730900    2.94653500   -0.64061400
 N                 -0.50377400    3.18842900   -0.75236500
 H                  0.35212000    2.82353900   -0.75302200
 C                 -2.85688300    3.89547000    1.95081300
 H                 -3.63806800    4.65735600    1.91786800
 H                 -3.34123900    2.93126200    2.15767500
 C                 -1.82645300    4.21984200    3.00957000
 H                 -2.28141000    4.13752600    3.99746900
 H                 -1.48088600    5.24978300    2.88170200
 C                 -0.65443700    3.26558700    2.88947800
 H                  0.16985200    3.57293600    3.53127300
 H                 -0.95168800    2.25779000    3.18055400
 C                 -0.98123700    3.42926500    0.47706800
 N                 -2.24420400    3.84084000    0.62421600
 N                 -0.16940800    3.25578200    1.51314700
 H                  0.78732700    2.85178500    1.38877500
 C                  2.56489900    1.46530900    0.39459600
 O                  2.07893600    0.09431500    0.35447400
 O                  2.09984700    2.07765900   -0.75400900
 O                  2.29739200    2.06274800    1.51634900
 O                  3.99215400    1.33026100    0.26252300
 C                  4.65672500    0.39891700   -0.59606800
 C                  5.96091700    1.13051800   -0.94721300
 H                  6.35596500    1.51460500    0.00616200
 C                  0.04632600   -0.94529300   -0.24590200
 O                 -1.31244800   -0.94612800    0.30843300
 C                 -2.33039800   -1.42729100   -0.38306400
 O                 -2.27483300   -2.11689600   -1.37050400
 O                 -3.44257900   -1.02263600    0.22779400
 C                  0.74071500   -0.03048000    0.76446200
 H                  0.23966600    0.93649000    0.71904700
 C                  5.01105700   -0.84867900    0.22920900
 H                  4.08669000   -1.38509500    0.44405800
 H                  5.41655700   -0.50307900    1.18714800
 C                  7.01336700    0.22946800   -1.58727100
 H                  7.92260900    0.82692700   -1.75241500
 H                  6.65794200   -0.07843100   -2.57399400
 C                  0.63187100   -0.55859100    2.20290900
 H                  1.49344700   -0.14324100    2.73413600
 H                 -0.26307400   -0.15346600    2.68110300
 C                  0.65298900   -2.35618200   -0.22483500
 H                 -0.13379900   -3.06374900   -0.47647300
 H                  1.38958300   -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                  1.35445300   -3.81487500    1.20765600
 H                  2.36290200   -2.37261600    1.09341200
 C                  6.04003200   -1.76406800   -0.43964000
 H                  6.23699300   -2.61190500    0.21931800
 H                  5.63813500   -2.17043400   -1.37813700
 C                  7.34105600   -0.99803100   -0.73791300
 H                  7.72662700   -0.64383200    0.22960200
 C                  3.89175400    0.02002700   -1.86780700
 H                  3.13769400   -0.73775400   -1.64494000
 H                  3.38964100    0.89114800   -2.28825100
 H                  4.57366300   -0.38548500   -2.61900400
 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                  0.04155400   -0.32281400   -1.62968600
 H                 -0.25324600   -1.04146700   -2.39697800
 H                 -0.65662700    0.52429100   -1.65493500
 H                  1.04119000    0.06097600   -1.84221300
 O                  5.64267700    2.22451000   -1.80107200
 H                  6.45890400    2.70025500   -1.97167300
 H                  2.74676200    2.77919200   -0.94223800
 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                 -5.74363200    1.77421600   -0.38254800



