%nprocshared=24
%mem=123GB
%chk=T4Anti_Re_Up_Trans_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
 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                 69           B74   66           A73   64           D72    0
 H                 66           B75   64           A74   48           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                 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             2.18664600
   B2             1.34274180
   B3             1.29571396
   B4             1.34960985
   B5             1.49400051
   B6             1.09615782
   B7             1.10556494
   B8             1.40275200
   B9             1.41741700
   B10            1.46705889
   B11            1.09610347
   B12            1.09054532
   B13            1.51144240
   B14            1.54460951
   B15            1.39544176
   B16            1.39488253
   B17            1.39362439
   B18            1.39506454
   B19            1.39551180
   B20            1.09129793
   B21            1.09147209
   B22            1.09149482
   B23            1.09189241
   B24            1.43819670
   B25            1.40154455
   B26            1.40048523
   B27            1.39424301
   B28            1.39706564
   B29            1.39658330
   B30            1.09286387
   B31            1.09292881
   B32            1.10044681
   B33            1.10053250
   B34            1.50489729
   B35            1.10143839
   B36            1.10125878
   B37            1.09702588
   B38            1.50426258
   B39            1.10026921
   B40            1.10033352
   B41            1.09737159
   B42            1.50388711
   B43            1.09825986
   B44            1.09968225
   B45            1.10158643
   B46            1.51862442
   B47            1.41431635
   B48            1.24550191
   B49            1.49949991
   B50            1.10064160
   B51            1.10409617
   B52            1.51805012
   B53            1.39753788
   B54            1.40093978
   B55            1.39554236
   B56            1.09173501
   B57            1.39098742
   B58            1.09321936
   B59            1.39103139
   B60            1.09043017
   B61            1.09069439
   B62            1.09538795
   B63            2.14598294
   B64            1.47869018
   B65            1.41090179
   B66            1.09347505
   B67            1.45767117
   B68            1.39143034
   B69            1.38920532
   B70            1.39152754
   B71            1.09482982
   B72            1.09215794
   B73            1.23682803
   B74            1.09384665
   B75            1.09315517
   B76            1.49037561
   B77            1.40353188
   B78            1.40242006
   B79            1.39407324
   B80            1.09032747
   B81            1.39360313
   B82            1.09168918
   B83            1.39513483
   B84            1.09227376
   B85            1.09184832
   B86            1.09179958
   B87            1.89872896
   A1            68.24972252
   A2            75.17217349
   A3           104.70280606
   A4           153.04978087
   A5           109.80512389
   A6           110.59235928
   A7           106.51647087
   A8           115.12763625
   A9           132.64033821
   A10          105.04006946
   A11          107.69886368
   A12          112.03605273
   A13          111.89327071
   A14          110.60824874
   A15          119.94075354
   A16          127.87253919
   A17          118.42826604
   A18          119.00233649
   A19          119.78442776
   A20          119.65241295
   A21          119.89800928
   A22          120.51613782
   A23          130.75431997
   A24          117.86846216
   A25          118.69646580
   A26          117.27481731
   A27          117.11884638
   A28          121.94480728
   A29          118.67520732
   A30          118.64310693
   A31          110.01437638
   A32          110.33743484
   A33          121.89759271
   A34          111.85667008
   A35          111.35422431
   A36          110.30978687
   A37          121.54919315
   A38          110.83696886
   A39          111.95113080
   A40          110.47810554
   A41          120.45933777
   A42          111.33500748
   A43          111.16187258
   A44          110.70063818
   A45          132.90768642
   A46          123.33748736
   A47          112.53968552
   A48          129.03745092
   A49          111.34332990
   A50          107.94741271
   A51          116.20863180
   A52          122.99853536
   A53          118.84517860
   A54          121.22965768
   A55          119.90751242
   A56          121.52933954
   A57          119.31805425
   A58          119.17152803
   A59          120.46361824
   A60          120.67527269
   A61          108.99809179
   A62          103.98097382
   A63          100.90803325
   A64          105.47893707
   A65           93.62168916
   A66          121.56514314
   A67          127.14194966
   A68          126.54372124
   A69          127.19633359
   A70          113.73068827
   A71          116.65322669
   A72          116.09700193
   A73          116.36774237
   A74          115.90433255
   A75          116.07191412
   A76          121.25070806
   A77          120.26139052
   A78          120.60494687
   A79          119.18811192
   A80          120.91662524
   A81          118.57574771
   A82          120.13590478
   A83          119.66984246
   A84          119.78342491
   A85          120.24287090
   A86          119.71050911
   D1            -1.30657150
   D2             3.57396368
   D3          -170.71721645
   D4           148.67240421
   D5           -91.67052457
   D6            30.92182657
   D7           -65.47119373
   D8           170.16830351
   D9           156.88734463
   D10           27.72750791
   D11          -95.07825634
   D12          -80.52897665
   D13         -130.12094459
   D14         -177.66623624
   D15           53.00912421
   D16          177.65305092
   D17           -0.21789852
   D18          179.87036152
   D19         -179.63957937
   D20           -0.84992281
   D21          179.77920639
   D22         -167.24969364
   D23         -124.86566774
   D24           61.19988641
   D25         -174.98101293
   D26          175.27970172
   D27           -1.17083496
   D28         -179.03539862
   D29          179.09053012
   D30          -14.19234706
   D31         -132.44434454
   D32           -4.26251292
   D33          -72.41398048
   D34           48.04774368
   D35          167.83388584
   D36            4.93533150
   D37          -80.49740444
   D38           38.61902369
   D39          159.54672369
   D40         -179.46074839
   D41         -160.75111579
   D42          -39.68625480
   D43           79.60356997
   D44          178.08213148
   D45           48.47785178
   D46         -141.45945858
   D47          -25.97819079
   D48           34.11007868
   D49          148.86164112
   D50          -91.79414105
   D51           -0.67739291
   D52         -179.50535549
   D53          179.80497757
   D54            0.42655880
   D55         -179.93844454
   D56           -0.52441342
   D57            0.29428209
   D58         -179.35350029
   D59          179.28228670
   D60         -175.34546374
   D61           89.18123296
   D62           19.75268358
   D63          153.10457941
   D64          -90.00787567
   D65           80.76756988
   D66          -78.17525486
   D67            8.63624348
   D68           -7.61006457
   D69         -174.67369986
   D70          174.05024667
   D71          -92.45317679
   D72          171.03559864
   D73           93.44632164
   D74         -168.37374425
   D75          -53.32640263
   D76          125.49242736
   D77          179.58735349
   D78           -0.09267862
   D79         -179.26029980
   D80           -2.40135220
   D81           -0.03648721
   D82          179.47414870
   D83          178.62471322
   D84          179.49724786
   D85         -178.53508814

 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 76 1.0
 67
 68 70 1.5 77 1.0
 69 71 1.5 75 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


