%nprocshared=24
%mem=123GB
%chk=T4Anti_Re_Up_Trans_2.chk
#p opt=(calcfc,ts,noeigentest,maxcyc=500) freq=noraman scrf=(smd,solvent=dichloroethane,read) nosymm pop=full geom=connectivity
def2svp empiricaldispersion=gd3 iop(6/80=1) rm062x scf=(maxcycle=250,xqc)

Title Card Required

0 1
 C                  0.03232500   -0.23080100   -0.06510700
 C                 -0.16701800   -0.25424500    2.11421900
 N                  1.15908100   -0.65102000    0.53341100
 N                  1.03235300   -0.68999000    1.88574400
 N                 -0.80315700    0.06266400    0.95120700
 C                 -0.96394000   -0.16038500    3.37584700
 H                 -0.50469000   -0.78265100    4.15246900
 H                 -0.99833500    0.88310300    3.73759500
 O                 -2.23846200   -0.67371800    3.08650200
 C                 -2.99530100    0.03808700    2.12053700
 C                 -2.12479100    0.68686400    0.99941000
 H                 -3.65376200   -0.70881300    1.66378900
 H                 -2.59749100    0.54866800    0.02759200
 C                 -2.04541500    2.14916800    1.37067700
 C                 -3.76573600    1.21969000    2.74688600
 C                 -2.97459000    2.44812700    2.36866900
 C                 -3.08062500    3.75251300    2.85001300
 C                 -1.22396500    3.12953100    0.82035300
 C                 -1.32679900    4.43186200    1.31102200
 C                 -2.24615300    4.73818000    2.31958800
 H                 -0.69095000    5.21824800    0.90133600
 H                 -2.31421500    5.76103300    2.69403700
 H                 -0.53728300    2.87223300    0.01138500
 H                 -3.80073300    3.99975600    3.63248100
 C                  2.47905600   -0.86272100    0.00098300
 C                  3.05263500   -2.13349700    0.14933900
 C                  3.17258300    0.23336600   -0.52223000
 C                  4.36650500   -2.29479300   -0.28480800
 C                  4.48863200    0.01565600   -0.94103000
 C                  5.09928500   -1.23350100   -0.83104300
 H                  4.83112800   -3.28023800   -0.19895800
 H                  5.04755100    0.85235400   -1.36616800
 H                 -3.87039900    1.07521900    3.83186900
 H                 -4.78135100    1.27471800    2.32457800
 C                  2.54282700    1.59613700   -0.61936200
 H                  1.75827800    1.62943500   -1.39126100
 H                  2.08429200    1.89243000    0.33700100
 H                  3.29781200    2.34803600   -0.88011700
 C                  2.27881200   -3.27341300    0.75252100
 H                  2.19479100   -3.15417300    1.84291400
 H                  1.25227900   -3.32517800    0.35796400
 H                  2.77685400   -4.22904000    0.54689300
 C                  6.52049300   -1.43830900   -1.27787100
 H                  6.66487800   -2.44558900   -1.69202300
 H                  6.80693700   -0.70303800   -2.04142900
 H                  7.21376900   -1.32934000   -0.42862100
 C                 -0.35059300    0.04753800   -1.51078800
 C                 -0.03174100   -0.81987200   -2.57494100
 O                 -1.12554500    1.01804300   -1.61758500
 C                  1.06792900   -1.83024800   -2.69793000
 H                  1.30127700   -2.29114700   -1.72684900
 H                  0.69940000   -2.65999800   -3.32662100
 C                  2.35358100   -1.33995000   -3.34433900
 C                  2.52359000   -0.02324800   -3.78255800
 C                  3.40516800   -2.24583900   -3.53901400
 C                  3.71786800    0.38351200   -4.38071900
 H                  1.71422700    0.69761200   -3.65193800
 C                  4.59575800   -1.84666400   -4.14049600
 H                  3.28419100   -3.28106200   -3.20805000
 C                  4.75946800   -0.52459100   -4.55913400
 H                  3.83116900    1.41790100   -4.71113800
 H                  5.40273000   -2.56863100   -4.28108800
 H                  5.69268300   -0.20785300   -5.02841200
 H                 -0.35623400   -0.36764400   -3.51720900
 C                 -1.76911000   -2.18162000   -2.63542700
 C                 -2.75373600   -1.41066000   -1.85168700
 C                 -1.85876400   -2.58799200   -3.97864900
 H                 -1.26981700   -2.88899900   -1.96884900
 C                 -3.62179700   -0.44937800   -2.50950600
 C                 -2.45593900   -1.91586100   -5.04416600
 C                 -3.76261400   -0.14243100   -3.84874200
 C                 -3.23992400   -0.76969400   -4.99199600
 H                 -4.43480400    0.69634900   -4.04565600
 H                 -3.55791600   -0.34284000   -5.94483300
 O                 -2.74857900   -1.56422900   -0.62964500
 H                 -2.27921700   -2.33612500   -6.03796000
 H                 -1.28812900   -3.48328300   -4.23853700
 H                 -4.25630274    0.09126032   -1.83867615

 1 3 1.5 5 1.5 47 1.0
 2 4 2.0 5 1.5 6 1.0
 3 4 1.0 25 1.0
 4
 5 11 1.0
 6 7 1.0 8 1.0 9 1.0
 7
 8
 9 10 1.0
 10 11 1.0 12 1.0 15 1.0
 11 13 1.0 14 1.0
 12
 13
 14 16 1.5 18 1.5
 15 16 1.0 33 1.0 34 1.0
 16 17 1.5
 17 20 1.5 24 1.0
 18 19 1.5 23 1.0
 19 20 1.5 21 1.0
 20 22 1.0
 21
 22
 23
 24
 25 26 1.5 27 1.5
 26 28 1.5 39 1.0
 27 29 1.5 35 1.0
 28 30 1.5 31 1.0
 29 30 1.5 32 1.0
 30 43 1.0
 31
 32
 33
 34
 35 36 1.0 37 1.0 38 1.0
 36
 37
 38
 39 40 1.0 41 1.0 42 1.0
 40
 41
 42
 43 44 1.0 45 1.0 46 1.0
 44
 45
 46
 47 48 1.5 49 2.0
 48 50 1.0 64 1.0
 49
 50 51 1.0 52 1.0 53 1.0
 51
 52
 53 54 1.5 55 1.5
 54 56 1.5 57 1.0
 55 58 1.5 59 1.0
 56 60 1.5 61 1.0
 57
 58 60 1.5 62 1.0
 59
 60 63 1.0
 61
 62
 63
 64
 65 66 1.0 67 1.5 68 1.0
 66 69 1.0 75 2.0
 67 70 1.5 77 1.0
 68
 69 71 2.0 78 1.0
 70 72 1.5 76 1.0
 71 72 1.5 73 1.0
 72 74 1.0
 73
 74
 75
 76
 77
 78

alpha=1.2



