%nprocshared=24
%mem=123GB
%chk=T4Syn_Re_Up_Cis_3.chk
#p opt=(calcfc,ts,noeigentest,maxcyc=500,z-matrix) freq=noraman scrf=(solvent=dichloroethane,read,smd) nosymm geom=connectivity def2svp
empiricaldispersion=gd3 rm062x scf=(maxcycle=250,xqc) iop(6/80=1) pop=full

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                 28           B29   26           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   28           A41   26           D40    0
 H                 43           B43   30           A42   28           D41    0
 H                 43           B44   30           A43   28           D42    0
 H                 43           B45   30           A44   28           D43    0
 C                  1           B46    3           A45    4           D44    0
 C                 47           B47    1           A46    3           D45    0
 O                 47           B48    1           A47    3           D46    0
 C                 48           B49   47           A48    1           D47    0
 H                 50           B50   48           A49   47           D48    0
 H                 50           B51   48           A50   47           D49    0
 C                 50           B52   48           A51   47           D50    0
 C                 53           B53   50           A52   48           D51    0
 C                 53           B54   50           A53   48           D52    0
 C                 54           B55   53           A54   50           D53    0
 H                 54           B56   53           A55   50           D54    0
 C                 55           B57   53           A56   50           D55    0
 H                 55           B58   53           A57   50           D56    0
 C                 56           B59   54           A58   53           D57    0
 H                 56           B60   54           A59   53           D58    0
 H                 58           B61   55           A60   53           D59    0
 H                 48           B62   47           A61    1           D60    0
 C                 48           B63   47           A62    1           D61    0
 C                 64           B64   48           A63   47           D62    0
 C                 64           B65   48           A64   47           D63    0
 H                 64           B66   48           A65   47           D64    0
 C                 65           B67   64           A66   48           D65    0
 C                 66           B68   64           A67   48           D66    0
 C                 68           B69   65           A68   64           D67    0
 C                 69           B70   66           A69   64           D68    0
 H                 70           B71   68           A70   65           D69    0
 H                 71           B72   69           A71   66           D70    0
 O                 65           B73   64           A72   48           D71    0
 H                 66           B74   64           A73   48           D72    0
 H                 69           B75   66           A74   64           D73    0
 C                 68           B76   65           A75   64           D74    0
 C                 77           B77   68           A76   65           D75    0
 C                 77           B78   68           A77   65           D76    0
 C                 78           B79   77           A78   68           D77    0
 H                 78           B80   77           A79   68           D78    0
 C                 79           B81   77           A80   68           D79    0
 H                 79           B82   77           A81   68           D80    0
 C                 80           B83   78           A82   77           D81    0
 H                 80           B84   78           A83   77           D82    0
 H                 82           B85   79           A84   77           D83    0
 H                 84           B86   80           A85   78           D84    0
 Br                60           B87   56           A86   54           D85    0

   B1             2.18465600
   B2             1.33936632
   B3             1.29816174
   B4             1.34650345
   B5             1.49218667
   B6             1.09581010
   B7             1.10542180
   B8             1.40456678
   B9             1.41551929
   B10            1.46316218
   B11            1.09512082
   B12            1.09505969
   B13            1.51137109
   B14            1.54459447
   B15            1.39544606
   B16            1.39523384
   B17            1.39405145
   B18            1.39470008
   B19            1.39472090
   B20            1.09125384
   B21            1.09151486
   B22            1.09124543
   B23            1.09182406
   B24            1.43368536
   B25            1.39764028
   B26            1.39998029
   B27            1.39744685
   B28            1.39474887
   B29            1.39841578
   B30            1.09249022
   B31            1.09328180
   B32            1.10045815
   B33            1.10069307
   B34            1.50287062
   B35            1.10435652
   B36            1.10031026
   B37            1.09746855
   B38            1.50487089
   B39            1.10116374
   B40            1.10241321
   B41            1.09709855
   B42            1.50447718
   B43            1.09753334
   B44            1.09983726
   B45            1.10039918
   B46            1.50211531
   B47            1.41193776
   B48            1.24611787
   B49            1.50939401
   B50            1.09943930
   B51            1.09906704
   B52            1.51029909
   B53            1.40021275
   B54            1.40114788
   B55            1.39340445
   B56            1.09330590
   B57            1.39422141
   B58            1.09177677
   B59            1.39327674
   B60            1.09087745
   B61            1.09063315
   B62            1.08894272
   B63            2.18108954
   B64            1.48251728
   B65            1.40833570
   B66            1.09123476
   B67            1.45441304
   B68            1.39191418
   B69            1.39306697
   B70            1.39179478
   B71            1.09466714
   B72            1.09189456
   B73            1.24057569
   B74            1.09382643
   B75            1.09387194
   B76            1.49118569
   B77            1.40249950
   B78            1.40290079
   B79            1.39460701
   B80            1.09181824
   B81            1.39389674
   B82            1.09039043
   B83            1.39556194
   B84            1.09175337
   B85            1.09206885
   B86            1.09171836
   B87            1.89748905
   A1            68.16297879
   A2            75.22208962
   A3           104.77001409
   A4           152.68127065
   A5           110.03305052
   A6           111.01141829
   A7           105.78970500
   A8           115.42766627
   A9           131.36166559
   A10          104.65373028
   A11          106.51409757
   A12          112.75970317
   A13          112.05964221
   A14          110.73745264
   A15          119.98601457
   A16          127.87246946
   A17          118.44669600
   A18          119.00104968
   A19          119.78966709
   A20          119.67017043
   A21          119.98205224
   A22          120.50092718
   A23          128.01796871
   A24          117.50100071
   A25          118.75899541
   A26          117.08001412
   A27          116.91806028
   A28          121.56838147
   A29          118.91338131
   A30          118.82351939
   A31          109.85002722
   A32          110.33320374
   A33          121.02661967
   A34          110.56685232
   A35          111.47967811
   A36          110.91345637
   A37          120.56646342
   A38          110.68341260
   A39          111.65561025
   A40          110.74196243
   A41          121.06063040
   A42          111.50437734
   A43          110.97856744
   A44          110.72510318
   A45          130.47181830
   A46          119.91434521
   A47          115.10389004
   A48          116.15608512
   A49          109.86767779
   A50          109.20519012
   A51          108.92756684
   A52          120.82421678
   A53          120.56201083
   A54          121.22917077
   A55          119.60237117
   A56          121.15838002
   A57          118.91771620
   A58          119.13733926
   A59          120.55878557
   A60          120.51704078
   A61          118.63850820
   A62          100.42827238
   A63           99.14182436
   A64          107.75275460
   A65           89.56590165
   A66          122.56173391
   A67          129.17619542
   A68          127.63295369
   A69          127.92492503
   A70          113.62633516
   A71          116.67560235
   A72          115.88488753
   A73          114.88819534
   A74          115.87283483
   A75          116.00452576
   A76          120.44825127
   A77          121.08923852
   A78          120.88624260
   A79          118.84519592
   A80          120.69928917
   A81          119.12367320
   A82          120.12670081
   A83          119.78274597
   A84          119.63760561
   A85          120.26196241
   A86          119.23317745
   D1            -0.70077446
   D2             1.02213040
   D3          -166.25052047
   D4           152.96380735
   D5           -86.59028992
   D6            35.59845860
   D7           -65.62632228
   D8          -176.00356485
   D9           155.63885090
   D10           22.57838898
   D11         -100.30483133
   D12          -82.76300886
   D13         -130.04621318
   D14         -178.36882014
   D15           51.43409305
   D16          178.66107438
   D17           -0.56333660
   D18          179.84065445
   D19         -179.68418618
   D20           -0.06570259
   D21          179.89469645
   D22         -179.78477174
   D23          -97.90694409
   D24           80.68749030
   D25          178.34388289
   D26         -178.36236313
   D27            0.02657793
   D28         -179.52268650
   D29          179.71948399
   D30          -11.18784767
   D31         -129.10007772
   D32           -0.92647079
   D33          -73.12345974
   D34           46.72858383
   D35          167.74145364
   D36           -0.94809735
   D37          -73.98012108
   D38           45.02074392
   D39          166.14739934
   D40          179.81996208
   D41            4.97875067
   D42          125.79506651
   D43         -115.34020936
   D44          174.06425654
   D45           26.91791387
   D46         -157.46993708
   D47         -158.56994849
   D48         -165.99649910
   D49          -47.79130969
   D50           72.99621524
   D51           83.91101400
   D52          -90.42576919
   D53         -173.80654844
   D54            5.32846510
   D55          173.78021838
   D56           -4.49231674
   D57            0.08518923
   D58          179.77601790
   D59         -179.48048589
   D60          -13.57922210
   D61           91.85836937
   D62           10.48791084
   D63          145.34859111
   D64          -99.06581249
   D65           93.72377457
   D66          -91.72404752
   D67            9.25215782
   D68           -5.29800952
   D69         -178.39892215
   D70          177.04291453
   D71          -79.33831498
   D72           83.21396130
   D73          174.86437982
   D74         -171.53836283
   D75          126.35985951
   D76          -53.76742737
   D77          179.58508034
   D78           -2.95106677
   D79         -178.90393152
   D80            1.39512957
   D81           -0.40675596
   D82          179.00191893
   D83          179.48881938
   D84         -179.69213158
   D85          178.81979424

 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 63 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 88 1.0
 61
 62
 63
 64 65 1.0 66 1.5 67 1.0
 65 68 1.0 74 2.0
 66 69 1.5 75 1.0
 67
 68 70 1.5 77 1.0
 69 71 1.5 76 1.0
 70 71 1.5 72 1.0
 71 73 1.0
 72
 73
 74
 75
 76
 77 78 1.5 79 1.5
 78 80 1.5 81 1.0
 79 82 1.5 83 1.0
 80 84 1.5 85 1.0
 81
 82 84 1.5 86 1.0
 83
 84 87 1.0
 85
 86
 87
 88

alpha=1.2


