%nprocshared=24
%mem=123GB
%chk=EpiT2_CisDD_to_TransDU_2.chk
#p opt=(calcfc,ts,noeigentest,maxcyc=500) freq=noraman scrf=(smd,solvent=dichloroethane,read) nosymm pop=full def2svp empiricaldispersion=gd3 iop(6/80=1) rm062x scf=(maxcycle=250,xqc)

Title

0 1
 C                 -0.20171500   -0.18520400   -1.36797900
 C                 -0.00014900   -1.17848300   -0.42767800
 O                  0.49942500    0.41652000   -2.17793300
 C                  1.16238400   -2.14176400   -0.48212200
 H                  0.91531400   -3.01339400    0.14445100
 H                  1.28205200   -2.52721900   -1.51102700
 C                  2.50980100   -1.60972600   -0.03933000
 C                  3.01039700   -1.86354600    1.24342600
 C                  3.29277100   -0.85252100   -0.92098900
 C                  4.24738400   -1.35827700    1.64493400
 H                  2.42005300   -2.46688300    1.93812000
 C                  4.53366000   -0.35105100   -0.52663000
 H                  2.90422100   -0.65455000   -1.92324900
 C                  5.01280200   -0.59566000    0.76130100
 H                  4.61836700   -1.56595300    2.65076100
 H                  5.12878300    0.23798800   -1.22768300
 H                  0.72759500    1.00471700    0.06894400
 C                 -1.28434000   -1.47337800    0.30176500
 C                 -2.18978000   -0.41669900   -0.28806800
 C                 -1.91697100   -2.82366300    0.04422300
 H                 -1.24426300   -1.33050800    1.40331100
 C                 -3.44012600   -0.16422000    0.17396200
 C                 -3.08095400   -3.18205100    0.62021900
 C                 -4.12171500   -0.96740100    1.16137000
 C                 -3.94098800   -2.29802100    1.38757700
 H                 -4.91460200   -0.45532100    1.71390500
 H                 -4.60214700   -2.76507700    2.12245500
 O                 -1.58925500    0.27132200   -1.25617400
 H                 -1.39193400   -3.52147200   -0.61558900
 H                 -3.43865400   -4.20767000    0.48632100
 N                  0.90407500    1.87401900    0.61434300
 C                  1.39772000    2.92393100   -0.33267400
 H                  0.61519100    3.03687200   -1.08991100
 H                  1.47038500    3.85538200    0.24929600
 C                  1.93179500    1.49484100    1.64129600
 H                  2.74962100    1.00553900    1.09646700
 H                  2.30757100    2.43552300    2.07143200
 C                 -0.39556000    2.26528800    1.26662900
 H                 -0.12775300    2.88991600    2.13146700
 H                 -0.83466800    1.33207800    1.64461100
 C                  2.69977200    2.57258200   -1.01596700
 H                  2.58189300    1.62884400   -1.56424700
 H                  2.92221700    3.36574600   -1.74278800
 H                  3.54821400    2.50588200   -0.32245800
 C                 -1.38232800    2.98709100    0.37087700
 H                 -2.33141100    3.06114400    0.91901300
 H                 -1.05705700    4.00719900    0.12927300
 H                 -1.58434400    2.43009200   -0.55316900
 C                  1.39104000    0.56608300    2.71155500
 H                  0.88603700   -0.30055400    2.25946500
 H                  2.23864600    0.18953100    3.29853500
 H                  0.70076000    1.06883700    3.40046200
 H                  5.96403383   -0.21217021    1.06624950
 H                 -3.98178113    0.67043026   -0.21957155

alpha=1.2


