%nprocshared=24
%mem=123GB
%chk=T4Anti_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                 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
 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
 H                 65           B68   64           A67   48           D66    0
 C                 66           B69   64           A68   48           D67    0
 O                 66           B70   64           A69   48           D68    0
 C                 68           B71   65           A70   64           D69    0
 H                 68           B72   65           A71   64           D70    0
 C                 70           B73   66           A72   64           D71    0
 H                 72           B74   68           A73   65           D72    0
 H                 74           B75   70           A74   66           D73    0
 C                 70           B76   66           A75   64           D74    0
 C                 77           B77   70           A76   66           D75    0
 C                 77           B78   70           A77   66           D76    0
 C                 78           B79   77           A78   70           D77    0
 H                 78           B80   77           A79   70           D78    0
 C                 79           B81   77           A80   70           D79    0
 H                 79           B82   77           A81   70           D80    0
 C                 82           B83   79           A82   77           D81    0
 H                 80           B84   78           A83   77           D82    0
 H                 82           B85   79           A84   77           D83    0
 H                 84           B86   82           A85   79           D84    0
 Br                60           B87   56           A86   54           D85    0

   B1             2.17785400
   B2             1.33868111
   B3             1.30070329
   B4             1.33869000
   B5             1.49313040
   B6             1.09662204
   B7             1.10606065
   B8             1.40156104
   B9             1.41433538
   B10            1.46224440
   B11            1.09535713
   B12            1.09527738
   B13            1.51357242
   B14            1.54364393
   B15            1.39567561
   B16            1.39492491
   B17            1.39341898
   B18            1.39507448
   B19            1.39546224
   B20            1.09117997
   B21            1.09143401
   B22            1.09201550
   B23            1.09175672
   B24            1.44176650
   B25            1.39872153
   B26            1.40189437
   B27            1.39525015
   B28            1.39606492
   B29            1.39735447
   B30            1.09271996
   B31            1.09301848
   B32            1.09954397
   B33            1.10118006
   B34            1.50533796
   B35            1.10142967
   B36            1.10127607
   B37            1.09730775
   B38            1.50047431
   B39            1.10126341
   B40            1.09919341
   B41            1.09727797
   B42            1.50413868
   B43            1.09912186
   B44            1.09883333
   B45            1.10150590
   B46            1.50797381
   B47            1.40843526
   B48            1.24389639
   B49            1.50655433
   B50            1.10019348
   B51            1.10089032
   B52            1.51139821
   B53            1.39876471
   B54            1.40152006
   B55            1.39453310
   B56            1.09287152
   B57            1.39305278
   B58            1.09274574
   B59            1.39144524
   B60            1.09074214
   B61            1.09072997
   B62            1.09391215
   B63            2.19145726
   B64            1.40574199
   B65            1.48284083
   B66            1.09338540
   B67            1.39688868
   B68            1.09245738
   B69            1.45885599
   B70            1.23593680
   B71            1.38748626
   B72            1.09408798
   B73            1.38688187
   B74            1.09160616
   B75            1.09548770
   B76            1.49374591
   B77            1.40478055
   B78            1.40120085
   B79            1.39077166
   B80            1.09079990
   B81            1.39658945
   B82            1.09141998
   B83            1.39163595
   B84            1.09185475
   B85            1.09200250
   B86            1.09135053
   B87            1.89973006
   A1            68.65568878
   A2            75.14095061
   A3           105.43089150
   A4           152.25132298
   A5           109.94349444
   A6           110.28810782
   A7           106.89707696
   A8           117.40230756
   A9           130.91855322
   A10          104.42558622
   A11          106.68963524
   A12          111.45294137
   A13          111.90367355
   A14          110.64783458
   A15          119.85189235
   A16          127.75193707
   A17          118.33479824
   A18          118.96901219
   A19          119.78713477
   A20          119.60874887
   A21          119.86023689
   A22          120.54360522
   A23          126.11426730
   A24          119.56268430
   A25          117.40992592
   A26          117.41069786
   A27          117.24326130
   A28          121.83616344
   A29          118.71333374
   A30          118.82962890
   A31          110.11342160
   A32          110.33141161
   A33          121.70992564
   A34          111.48933354
   A35          111.33865453
   A36          110.37110458
   A37          120.79737876
   A38          110.70153718
   A39          110.83744621
   A40          110.98108864
   A41          120.70122678
   A42          111.17757036
   A43          111.27269524
   A44          110.63899711
   A45          128.22900807
   A46          115.38587724
   A47          115.95589934
   A48          117.62370436
   A49          109.73084311
   A50          108.66697257
   A51          111.16010403
   A52          121.03060075
   A53          120.47653538
   A54          121.29339201
   A55          119.51964002
   A56          121.07521130
   A57          118.94557681
   A58          118.93790738
   A59          120.58440476
   A60          120.59228342
   A61          117.33472094
   A62          103.70130077
   A63          106.17615442
   A64          102.22965007
   A65           89.08212723
   A66          127.86410306
   A67          115.58213160
   A68          122.92954508
   A69          116.43311714
   A70          127.93019745
   A71          115.87542919
   A72          126.91377891
   A73          116.97277973
   A74          113.74147532
   A75          115.78448327
   A76          120.85839287
   A77          120.97945994
   A78          120.83115833
   A79          118.97073360
   A80          121.09294455
   A81          119.42326669
   A82          120.10156962
   A83          119.57829771
   A84          119.59367073
   A85          120.33246708
   A86          119.56042543
   D1            -0.84975565
   D2             2.29037045
   D3          -171.11948081
   D4           149.11311027
   D5           -91.10434118
   D6            31.67669376
   D7           -62.80079109
   D8           172.86472822
   D9           153.72914748
   D10           27.38647539
   D11          -96.43979728
   D12          -83.61278893
   D13         -129.32178148
   D14         -179.95874956
   D15           51.96544834
   D16         -179.89167627
   D17            0.02409315
   D18          179.75993900
   D19         -179.53005904
   D20            1.46097224
   D21         -179.87842787
   D22         -163.54404362
   D23         -118.19844460
   D24           62.61409755
   D25          178.83823704
   D26         -178.96975974
   D27           -0.33485680
   D28         -178.93130930
   D29          179.20159637
   D30          -17.83188066
   D31         -135.92276292
   D32            0.94912700
   D33          -74.21746155
   D34           46.39154281
   D35          166.23647091
   D36           -1.07670341
   D37          -73.21506677
   D38           46.15604057
   D39          166.44773904
   D40          179.91191188
   D41         -141.85535675
   D42          -20.54293435
   D43           99.15080748
   D44          178.56838425
   D45           47.62774896
   D46         -133.93536327
   D47         -160.61354697
   D48         -160.72414725
   D49          -42.56438460
   D50           78.19425036
   D51           94.53422206
   D52          -82.80146967
   D53         -177.02178083
   D54            2.76680706
   D55          176.81217008
   D56           -2.38700998
   D57            0.22984531
   D58          179.86500761
   D59         -179.60398345
   D60          -13.29599751
   D61           90.62859741
   D62          175.91851858
   D63          -49.53892324
   D64           59.59694301
   D65           84.28005106
   D66          -87.21603089
   D67          -91.25537112
   D68           85.06032005
   D69            9.74859141
   D70         -170.07063355
   D71           -3.31493623
   D72         -176.04687340
   D73          174.93682756
   D74          174.09741886
   D75           55.29525205
   D76         -127.75394401
   D77          175.19680173
   D78           -3.86781173
   D79         -175.76059790
   D80            4.28028465
   D81           -0.00980113
   D82         -178.93572761
   D83          179.82851666
   D84          179.78954033
   D85          178.09622533

 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 1.5 66 1.0 67 1.0
 65 68 1.5 69 1.0
 66 70 1.0 71 2.0
 67
 68 72 1.5 73 1.0
 69
 70 74 1.5 77 1.0
 71
 72 74 1.5 75 1.0
 73
 74 76 1.0
 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


