%nproc=24
%mem=100GB
%chk=a1_ts1RS.chk
#p opt freq wb97xd/6-311G** scrf=(smd, solvent=acetonitrile) temperature=353.15

A1 ts1 RS

0 1
 C                 -5.66762200    0.95100100   -1.80756400
 H                 -5.56629000    0.29406600   -2.68419500
 H                 -5.47879800    1.96820000   -2.16396000
 C                 -7.08791700    0.84185700   -1.26416000
 H                 -7.26618400    1.63366800   -0.52732100
 H                 -7.82000100    0.95641200   -2.06722600
 C                 -7.26355700   -0.51262200   -0.59432900
 H                 -8.21972100   -0.56192700   -0.06717400
 H                 -7.25553900   -1.31117400   -1.34666200
 N                 -4.65100600    0.61883800   -0.81740300
 H                 -3.30514900    1.08777500   -0.73586500
 C                 -6.43505700   -1.71497500    1.42813700
 H                 -7.48540600   -1.66180000    1.70992300
 H                 -6.24791600   -2.72963100    1.04120900
 C                 -5.54765400   -1.44322000    2.63150700
 H                 -5.68330500   -2.22742900    3.37621100
 H                 -5.82935100   -0.48519900    3.08051500
 C                 -4.10290800   -1.39693700    2.17695100
 H                 -3.44657200   -1.02870200    2.96789500
 H                 -3.76639000   -2.41172700    1.91423300
 C                 -4.96621300   -0.19493200    0.16009700
 N                 -6.20573100   -0.72249700    0.38452800
 N                 -3.98148600   -0.50867600    1.04304700
 H                 -3.07528300   -0.12227800    0.83356000
 C                 -0.37170300    0.14535900    1.08533000
 O                 -2.36513500    1.23165400   -0.65981700
 O                 -0.90527200   -0.64563900    1.82278100
 O                 -0.38170100    1.44895000    1.34987900
 C                 -0.48690900    2.38177400    0.24987100
 H                  0.08167400    1.98274700   -0.59179000
 C                 -1.96066100    2.49869200   -0.18409600
 C                 -1.98148500    3.52878800   -1.32221000
 H                 -3.02224900    3.67709800   -1.63998100
 H                 -1.44771900    3.09199300   -2.17123200
 C                  0.14063600    3.69182400    0.69438000
 H                  1.17052500    3.49881100    0.99834200
 H                 -0.39246800    4.08513900    1.56743900
 C                 -1.34226000    4.87362100   -0.95971800
 H                 -1.35693000    5.52134600   -1.84039300
 H                 -1.92915600    5.37911100   -0.18671000
 C                 -2.86005900    2.92666600    0.98002100
 H                 -2.59171900    3.90322900    1.38320600
 H                 -3.89403100    2.97804200    0.63170900
 H                 -2.80255700    2.19228900    1.78674500
 O                  0.35218000   -0.13556900    0.01222600
 C                  0.32445500   -1.44168000   -0.64047700
 C                  0.95194300   -2.48407100    0.28536600
 C                 -1.11005000   -1.86652000   -1.02125600
 C                  1.15112800   -1.18083100   -1.89413800
 C                  0.73340600   -3.89238700   -0.24042600
 H                  0.52484200   -2.38898200    1.28170800
 O                  2.35224700   -2.17325500    0.37405400
 H                 -1.74839900   -0.98308800   -0.97560100
 H                 -1.08775000   -2.18457200   -2.06865000
 C                 -1.65655900   -3.00595100   -0.16329500
 H                  0.62410800   -0.45772400   -2.52142400
 H                  2.13392800   -0.77991900   -1.64542600
 H                  1.28246700   -2.10141400   -2.46670200
 C                 -0.77771200   -4.26643300   -0.20685200
 H                  1.31481900   -4.58818500    0.36712300
 H                  1.11968300   -3.95718200   -1.26242500
 H                 -2.67888100   -3.24317200   -0.46822400
 H                 -1.71638500   -2.66132100    0.86931500
 H                 -0.95125300   -4.81161100    0.72860500
 C                 -1.07819500   -5.24742900   -1.32551800
 C                 -1.92500700   -5.00961000   -2.32625500
 C                 -0.33017500   -6.55150700   -1.23253600
 H                 -2.47663900   -4.08049700   -2.41982300
 H                 -2.09366600   -5.75482000   -3.09850200
 H                  0.75062600   -6.39422200   -1.31148000
 H                 -0.50973500   -7.02798100   -0.26230400
 H                 -0.63076500   -7.24409000   -2.02138300
 C                  2.96006800   -2.34072100    1.54520600
 O                  2.50099900   -2.91887800    2.49559900
 O                  4.17154300   -1.80201600    1.58112200
 C                  5.41867200    1.36747500   -0.01857600
 H                  6.29274200    1.96058800    0.27047300
 C                  0.10462600    4.70260300   -0.45455600
 H                  0.67352600    4.27104900   -1.29142400
 C                  0.89923200    6.97468200   -1.31728800
 H                 -0.07584300    7.35918800   -1.63804500
 H                  1.52880900    7.83136900   -1.06382100
 H                  1.33779500    6.46244000   -2.17806300
 C                  0.76211800    6.03579700   -0.14678700
 C                  1.21151200    6.37389400    1.06114200
 H                  1.12375500    5.72004200    1.92237000
 H                  1.68494200    7.33781900    1.22559400
 C                  4.28929400    3.45833900    0.88611400
 H                  4.35598900    3.07155300    1.90914700
 H                  5.17621100    4.07523600    0.72385100
 H                  3.40346600    4.09916400    0.81614100
 C                  4.65974500   -0.95298400    0.51945700
 H                  3.82869300   -0.71493300   -0.14083100
 C                  4.24853200    2.33214500   -0.11150700
 C                  3.23633100    2.20788900   -0.96980700
 H                  2.41523100    2.91780900   -0.96093300
 H                  3.17692900    1.41083200   -1.70241500
 C                  6.57377700   -0.62064500   -1.05193200
 H                  6.96029900   -1.05368500   -1.97899800
 H                  7.43632200   -0.36714300   -0.42680200
 C                  5.77157500    0.64677000   -1.33507900
 H                  6.33877500    1.32335600   -1.97906500
 H                  4.87004900    0.37353100   -1.89062500
 C                  5.18352100    0.33532100    1.12317800
 H                  6.11303800    0.13334400    1.66142900
 H                  4.46012300    0.71815000    1.84607100
 C                  5.74303200   -1.68549100   -0.29499400
 C                  5.11291200   -2.68629500   -1.25916000
 H                  4.49586500   -3.41013100   -0.72181700
 H                  4.48704900   -2.17632600   -1.99774400
 H                  5.89829800   -3.23063500   -1.79304300
 O                  6.56791700   -2.37139400    0.64316400
 H                  7.30324500   -2.74279800    0.14855500



