%nprocshared=24
%mem=123GB
%chk=T4Syn_Re_Down_Trans_4.chk
#p opt=(calcfc,ts,noeigentest,maxcyc=500) freq=noraman scrf=(solvent=dichloroethane,read,smd) nosymm geom=connectivity def2svp
empiricaldispersion=gd3 iop(6/80=1) pop=full rm062x scf=(maxcycle=250,xqc)

Title Card Required

0 1
 C              
 C                  1            B1
 N                  1            B2    2            A1
 N                  2            B3    1            A2    3            D1    0
 N                  1            B4    3            A3    4            D2    0
 C                  2            B5    1            A4    3            D3    0
 H                  6            B6    2            A5    1            D4    0
 H                  6            B7    2            A6    1            D5    0
 O                  6            B8    2            A7    1            D6    0
 C                  9            B9    6            A8    2            D7    0
 C                  5           B10    1            A9    3            D8    0
 H                 10           B11    9           A10    6            D9    0
 H                 11           B12    5           A11    1           D10    0
 C                 11           B13    5           A12    1           D11    0
 C                 10           B14    9           A13    6           D12    0
 C                 14           B15   11           A14    5           D13    0
 C                 16           B16   14           A15   11           D14    0
 C                 14           B17   11           A16    5           D15    0
 C                 18           B18   14           A17   11           D16    0
 C                 17           B19   16           A18   14           D17    0
 H                 19           B20   18           A19   14           D18    0
 H                 20           B21   17           A20   16           D19    0
 H                 18           B22   14           A21   11           D20    0
 H                 17           B23   16           A22   14           D21    0
 C                  3           B24    1           A23    5           D22    0
 C                 25           B25    3           A24    1           D23    0
 C                 25           B26    3           A25    1           D24    0
 C                 26           B27   25           A26    3           D25    0
 C                 27           B28   25           A27    3           D26    0
 C                 29           B29   27           A28   25           D27    0
 H                 28           B30   26           A29   25           D28    0
 H                 29           B31   27           A30   25           D29    0
 H                 15           B32   10           A31    9           D30    0
 H                 15           B33   10           A32    9           D31    0
 C                 27           B34   25           A33    3           D32    0
 H                 35           B35   27           A34   25           D33    0
 H                 35           B36   27           A35   25           D34    0
 H                 35           B37   27           A36   25           D35    0
 C                 26           B38   25           A37    3           D36    0
 H                 39           B39   26           A38   25           D37    0
 H                 39           B40   26           A39   25           D38    0
 H                 39           B41   26           A40   25           D39    0
 C                 30           B42   29           A41   27           D40    0
 H                 43           B43   30           A42   29           D41    0
 H                 43           B44   30           A43   29           D42    0
 H                 43           B45   30           A44   29           D43    0
 C                  1           B46    3           A45    4           D44    0
 C                 47           B47    1           A46    3           D45    0
 H                 48           B48   47           A47    1           D46    0
 O                 47           B49    1           A48    3           D47    0
 C                 48           B50   47           A49    1           D48    0
 H                 51           B51   48           A50   47           D49    0
 H                 51           B52   48           A51   47           D50    0
 C                 48           B53   47           A52    1           D51    0
 C                 54           B54   48           A53   47           D52    0
 C                 54           B55   48           A54   47           D53    0
 H                 54           B56   48           A55   47           D54    0
 C                 55           B57   54           A56   48           D55    0
 H                 55           B58   54           A57   48           D56    0
 C                 56           B59   54           A58   48           D57    0
 O                 56           B60   54           A59   48           D58    0
 C                 58           B61   55           A60   54           D59    0
 H                 58           B62   55           A61   54           D60    0
 C                 60           B63   56           A62   54           D61    0
 H                 62           B64   58           A63   55           D62    0
 H                 64           B65   60           A64   56           D63    0
 C                 60           B66   56           A65   54           D64    0
 C                 67           B67   60           A66   56           D65    0
 C                 67           B68   60           A67   56           D66    0
 C                 68           B69   67           A68   60           D67    0
 H                 68           B70   67           A69   60           D68    0
 C                 69           B71   67           A70   60           D69    0
 H                 69           B72   67           A71   60           D70    0
 C                 70           B73   68           A72   67           D71    0
 H                 70           B74   68           A73   67           D72    0
 H                 72           B75   69           A74   67           D73    0
 H                 74           B76   70           A75   68           D74    0
 C                 51           B77   48           A76   47           D75    0
 H                 78           B78   51           A77   48           D76    0
 H                 78           B79   51           A78   48           D77    0
 H                 78           B80   51           A79   48           D78    0

   B1             2.18725300
   B2             1.33150798
   B3             1.29732834
   B4             1.35228579
   B5             1.49692474
   B6             1.09710729
   B7             1.10386860
   B8             1.39887789
   B9             1.40102319
   B10            1.48779705
   B11            1.09769547
   B12            1.09607185
   B13            1.51461237
   B14            1.54235526
   B15            1.40139226
   B16            1.39229884
   B17            1.39371615
   B18            1.39585195
   B19            1.39614554
   B20            1.09118149
   B21            1.09153335
   B22            1.09085706
   B23            1.09152971
   B24            1.43814940
   B25            1.40360417
   B26            1.39744906
   B27            1.39154581
   B28            1.39919784
   B29            1.39474328
   B30            1.09112898
   B31            1.09292942
   B32            1.10290406
   B33            1.09778802
   B34            1.50532956
   B35            1.09691927
   B36            1.10095835
   B37            1.09880193
   B38            1.50411380
   B39            1.10195737
   B40            1.10047572
   B41            1.09752090
   B42            1.50397008
   B43            1.09800232
   B44            1.10089116
   B45            1.10150808
   B46            1.52439876
   B47            1.41683969
   B48            1.09371197
   B49            1.23653330
   B50            1.50593340
   B51            1.10055096
   B52            1.10042317
   B53            2.15540802
   B54            1.41021747
   B55            1.49609557
   B56            1.09220916
   B57            1.39094796
   B58            1.09442246
   B59            1.46406492
   B60            1.22947732
   B61            1.39378051
   B62            1.09466036
   B63            1.39853719
   B64            1.09187206
   B65            1.09521383
   B66            1.48959205
   B67            1.41039477
   B68            1.41222517
   B69            1.39449052
   B70            1.08554343
   B71            1.39202752
   B72            1.09100963
   B73            1.39392681
   B74            1.09218793
   B75            1.09169731
   B76            1.09143580
   B77            1.53111211
   B78            1.10112679
   B79            1.10137705
   B80            1.10297945
   A1            68.52156463
   A2            74.64028419
   A3           105.35442456
   A4           158.26715337
   A5           109.04910416
   A6           109.58053732
   A7           110.16733524
   A8           114.85506607
   A9           129.22161442
   A10          105.74843507
   A11          106.66278081
   A12          114.03907005
   A13          116.74579327
   A14          109.88994036
   A15          120.31508026
   A16          129.03177616
   A17          118.49369491
   A18          118.82829710
   A19          119.59802779
   A20          119.61997177
   A21          120.00358767
   A22          120.56988622
   A23          128.95342623
   A24          117.01278593
   A25          119.14037023
   A26          116.84212125
   A27          117.04695986
   A28          121.61779745
   A29          118.92589599
   A30          118.73477348
   A31          111.86686628
   A32          112.06715185
   A33          122.59141849
   A34          112.89021920
   A35          109.88237771
   A36          110.63604773
   A37          120.93975848
   A38          110.72605617
   A39          111.12428504
   A40          110.28666232
   A41          121.54838549
   A42          111.56545611
   A43          110.97995796
   A44          110.35517554
   A45          134.99249361
   A46          117.69003216
   A47          110.08230477
   A48          113.03157695
   A49          122.80002753
   A50          109.95094187
   A51          107.38443813
   A52          109.57480885
   A53          102.50448219
   A54          109.02953494
   A55           85.80451458
   A56          128.19075294
   A57          114.97210754
   A58          121.63417604
   A59          116.01147230
   A60          127.37598418
   A61          116.19095289
   A62          123.87156900
   A63          117.24969632
   A64          113.86634922
   A65          119.33626536
   A66          124.84498670
   A67          118.52288356
   A68          121.20572994
   A69          118.66054773
   A70          122.06718612
   A71          119.41474123
   A72          121.06010356
   A73          119.07314232
   A74          119.45131115
   A75          120.64608830
   A76          115.59202065
   A77          111.03232258
   A78          111.05486819
   A79          112.52466156
   D1            -0.24246774
   D2             0.62974792
   D3          -179.33511129
   D4           135.71055509
   D5          -106.85721426
   D6            17.25640246
   D7           -48.92698174
   D8          -177.71045268
   D9          -178.87297126
   D10           67.11947080
   D11          -59.44970766
   D12          -57.92584011
   D13          -93.30560490
   D14         -179.01934672
   D15           90.64834030
   D16          177.68352761
   D17            1.16249330
   D18         -179.99599017
   D19          179.62213161
   D20           -2.48332902
   D21          179.95521748
   D22          172.16325449
   D23          -72.49989910
   D24          114.19140444
   D25         -175.98525321
   D26          177.85619920
   D27           -2.94507589
   D28          179.25433673
   D29          177.88253858
   D30           41.54602240
   D31          -79.03042258
   D32            0.50020648
   D33          -18.83863144
   D34          100.97702959
   D35         -140.43848693
   D36            1.99367918
   D37          -56.72953250
   D38           64.44221224
   D39         -176.06380607
   D40          179.18252964
   D41           -7.58084767
   D42          112.94647005
   D43         -128.45805843
   D44         -178.49235116
   D45          -65.72636110
   D46         -142.17673699
   D47          124.47714676
   D48           -2.10387664
   D49           57.71237455
   D50          171.08642183
   D51          124.90015995
   D52         -178.32761967
   D53          -40.26609248
   D54           65.96830653
   D55           98.19884995
   D56          -71.04026769
   D57         -126.59328455
   D58           59.80414807
   D59           16.43323020
   D60         -165.87708531
   D61           33.19629119
   D62         -176.23205090
   D63          159.56668565
   D64         -149.56690389
   D65          -24.40075355
   D66          153.61629110
   D67         -179.85240827
   D68           -0.57581484
   D69          179.35367495
   D70           -2.54057643
   D71           -0.35229805
   D72          179.24317908
   D73          179.93943760
   D74          179.78996790
   D75          -68.01889829
   D76         -172.70901253
   D77          -52.55127195
   D78           67.06722148

 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 50 2.0
 48 49 1.0 51 1.0
 49
 50
 51 52 1.0 53 1.0 78 1.0
 52
 53
 54 55 1.5 56 1.0 57 1.0
 55 58 1.5 59 1.0
 56 60 1.0 61 2.0
 57
 58 62 1.5 63 1.0
 59
 60 64 1.5 67 1.0
 61
 62 64 1.5 65 1.0
 63
 64 66 1.0
 65
 66
 67 68 1.5 69 1.5
 68 70 1.5 71 1.0
 69 72 1.5 73 1.0
 70 74 1.5 75 1.0
 71
 72 74 1.5 76 1.0
 73
 74 77 1.0
 75
 76
 77
 78 79 1.0 80 1.0 81 1.0
 79
 80
 81

alpha=1.2


