%nprocshared=24
%mem=123GB
%chk=T4Anti_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
 C                 56           B58   54           A57   48           D56    0
 C                 58           B59   55           A58   54           D57    0
 C                 59           B60   56           A59   54           D58    0
 H                 60           B61   58           A60   55           D59    0
 H                 61           B62   59           A61   56           D60    0
 O                 55           B63   54           A62   48           D61    0
 H                 56           B64   54           A63   48           D62    0
 H                 59           B65   56           A64   54           D63    0
 C                 58           B66   55           A65   54           D64    0
 C                 67           B67   58           A66   55           D65    0
 C                 67           B68   58           A67   55           D66    0
 C                 68           B69   67           A68   58           D67    0
 H                 68           B70   67           A69   58           D68    0
 C                 69           B71   67           A70   58           D69    0
 H                 69           B72   67           A71   58           D70    0
 C                 72           B73   69           A72   67           D71    0
 H                 70           B74   68           A73   67           D72    0
 H                 72           B75   69           A74   67           D73    0
 H                 74           B76   72           A75   69           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             2.18299900
   B2             1.33193908
   B3             1.29921288
   B4             1.34631219
   B5             1.49689160
   B6             1.09714390
   B7             1.10428253
   B8             1.39968902
   B9             1.40166363
   B10            1.48534904
   B11            1.09774568
   B12            1.09660971
   B13            1.51162957
   B14            1.54272026
   B15            1.40186753
   B16            1.39266925
   B17            1.39417590
   B18            1.39524418
   B19            1.39646544
   B20            1.09118167
   B21            1.09146800
   B22            1.09121485
   B23            1.09158947
   B24            1.43817997
   B25            1.40384934
   B26            1.39798800
   B27            1.39237403
   B28            1.39873255
   B29            1.39716437
   B30            1.09184461
   B31            1.09292832
   B32            1.10290407
   B33            1.09766576
   B34            1.50573216
   B35            1.09705109
   B36            1.10025105
   B37            1.09876016
   B38            1.50260695
   B39            1.10167339
   B40            1.09994435
   B41            1.09624831
   B42            1.50403287
   B43            1.10125691
   B44            1.09785967
   B45            1.09877126
   B46            1.51929720
   B47            1.40646688
   B48            1.09703609
   B49            1.24552070
   B50            1.50371540
   B51            1.09941227
   B52            1.10362303
   B53            2.13374594
   B54            1.49183319
   B55            1.40937128
   B56            1.09227937
   B57            1.46865009
   B58            1.39711351
   B59            1.38395480
   B60            1.38654512
   B61            1.09526839
   B62            1.09201175
   B63            1.22780315
   B64            1.09293296
   B65            1.09439107
   B66            1.49009443
   B67            1.40648087
   B68            1.40332036
   B69            1.39183965
   B70            1.08950272
   B71            1.39539377
   B72            1.09245644
   B73            1.39298595
   B74            1.09206627
   B75            1.09182095
   B76            1.09161412
   B77            1.52913119
   B78            1.10070051
   B79            1.10094065
   B80            1.10082622
   A1            68.56093761
   A2            74.74234540
   A3           105.50582270
   A4           157.56294594
   A5           109.21844020
   A6           109.28240310
   A7           110.40201742
   A8           115.47477443
   A9           128.67509406
   A10          105.65626930
   A11          106.65723216
   A12          113.51806086
   A13          117.18533124
   A14          109.62608100
   A15          120.07229956
   A16          128.97721156
   A17          118.28372087
   A18          118.80814520
   A19          119.60029951
   A20          119.55652736
   A21          120.18938928
   A22          120.66902963
   A23          126.11839818
   A24          116.47611786
   A25          120.07861829
   A26          117.13074090
   A27          116.83694086
   A28          121.89855622
   A29          118.54954628
   A30          118.61083399
   A31          111.70523168
   A32          112.16477656
   A33          122.97419071
   A34          112.87431557
   A35          109.71851868
   A36          110.85466234
   A37          121.00592932
   A38          110.67197225
   A39          111.18989921
   A40          110.20239496
   A41          120.91921761
   A42          110.22063493
   A43          111.59539268
   A44          111.31961642
   A45          132.10708886
   A46          119.28923553
   A47          112.14603767
   A48          112.59878065
   A49          123.16242042
   A50          110.53961516
   A51          108.38864458
   A52          105.23334835
   A53          100.63350591
   A54          104.74716865
   A55           97.21239145
   A56          121.39439246
   A57          126.60047580
   A58          126.06524408
   A59          127.22151113
   A60          113.87854286
   A61          116.82293438
   A62          116.91737199
   A63          116.01416096
   A64          116.37908979
   A65          116.46111173
   A66          121.69793243
   A67          120.24802835
   A68          120.62687816
   A69          118.37657908
   A70          121.26768394
   A71          119.21261192
   A72          120.05638953
   A73          119.51200430
   A74          119.73161733
   A75          120.30213324
   A76          113.91912848
   A77          110.67794266
   A78          111.79532119
   A79          110.91564397
   D1            -0.11341059
   D2             0.05518328
   D3           176.21229570
   D4           140.93683404
   D5          -101.62762162
   D6            22.25561092
   D7           -48.09166139
   D8          -174.95809867
   D9          -179.71974082
   D10           68.66774219
   D11          -57.86237896
   D12          -58.59055284
   D13          -92.63560104
   D14         -178.98028326
   D15           90.76097612
   D16          177.71841867
   D17            1.02008678
   D18          179.90532856
   D19          179.70499081
   D20           -2.64597281
   D21          179.81266220
   D22          169.78327747
   D23          -70.27502215
   D24          110.60978721
   D25          176.60443620
   D26         -176.37121533
   D27           -1.32193390
   D28         -178.06418149
   D29          179.12964124
   D30           42.03586968
   D31          -78.67188615
   D32            5.84015159
   D33           -7.73793933
   D34          111.91684550
   D35         -129.67757803
   D36           -3.72243989
   D37          -54.09514569
   D38           67.23738069
   D39         -174.19831768
   D40          177.09313445
   D41         -100.76859312
   D42           18.89942189
   D43          140.40742250
   D44         -173.48017779
   D45          -64.10021934
   D46         -159.31171329
   D47          118.81624795
   D48          -14.35669595
   D49           33.44480193
   D50          148.93895168
   D51          105.56611290
   D52           45.45903029
   D53          176.96774559
   D54          -65.52149305
   D55           76.22778319
   D56          -71.71569786
   D57            8.54741332
   D58           -9.88314507
   D59         -173.86502349
   D60          173.46269076
   D61         -102.28886213
   D62           98.20769139
   D63          168.46666082
   D64         -171.94925050
   D65           45.53661755
   D66         -135.37465535
   D67          178.84658380
   D68            0.66875774
   D69         -178.82538279
   D70            2.30406106
   D71           -0.27378184
   D72         -179.40998428
   D73         -179.63754385
   D74         -179.82976544
   D75          -90.26614301
   D76          -55.14590419
   D77           64.48380341
   D78         -174.78537401

 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 1.0 56 1.5 57 1.0
 55 58 1.0 64 2.0
 56 59 1.5 65 1.0
 57
 58 60 2.0 67 1.0
 59 61 1.5 66 1.0
 60 61 1.5 62 1.0
 61 63 1.0
 62
 63
 64
 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


