%nprocshared=24
%mem=123GB
%chk=T4Syn_Si_Down_Cis_3.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                 51           B53   48           A52   47           D51    0
 C                 54           B54   51           A53   48           D52    0
 C                 54           B55   51           A54   48           D53    0
 C                 55           B56   54           A55   51           D54    0
 H                 55           B57   54           A56   51           D55    0
 C                 56           B58   54           A57   51           D56    0
 H                 56           B59   54           A58   51           D57    0
 C                 57           B60   55           A59   54           D58    0
 H                 57           B61   55           A60   54           D59    0
 H                 59           B62   56           A61   54           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                 70           B70   68           A69   65           D68    0
 H                 70           B71   68           A70   65           D69    0
 H                 71           B72   70           A71   68           D70    0
 O                 66           B73   64           A72   48           D71    0
 H                 68           B74   65           A73   64           D72    0
 H                 65           B75   64           A74   48           D73    0
 C                 69           B76   66           A75   64           D74    0
 C                 77           B77   69           A76   66           D75    0
 C                 77           B78   69           A77   66           D76    0
 C                 78           B79   77           A78   69           D77    0
 H                 78           B80   77           A79   69           D78    0
 C                 79           B81   77           A80   69           D79    0
 H                 79           B82   77           A81   69           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                61           B87   57           A86   55           D85    0

   B1             2.17840400
   B2             1.33549857
   B3             1.29695518
   B4             1.35364449
   B5             1.49301100
   B6             1.09615389
   B7             1.10242367
   B8             1.40107247
   B9             1.40246344
   B10            1.49247049
   B11            1.09781645
   B12            1.09416216
   B13            1.52164715
   B14            1.53692662
   B15            1.40250145
   B16            1.39231317
   B17            1.39670857
   B18            1.39552091
   B19            1.39382481
   B20            1.09146637
   B21            1.09158115
   B22            1.08778824
   B23            1.09179082
   B24            1.43745415
   B25            1.40331450
   B26            1.39881026
   B27            1.39461670
   B28            1.39851514
   B29            1.39664731
   B30            1.09300894
   B31            1.09261114
   B32            1.10191847
   B33            1.09790155
   B34            1.50314215
   B35            1.10009681
   B36            1.10132397
   B37            1.09749264
   B38            1.50393776
   B39            1.10033739
   B40            1.10321514
   B41            1.09764924
   B42            1.50459187
   B43            1.10075556
   B44            1.09941467
   B45            1.09755970
   B46            1.50537055
   B47            1.41911295
   B48            1.08783510
   B49            1.24181499
   B50            1.51048422
   B51            1.09951297
   B52            1.09893974
   B53            1.51037252
   B54            1.40048649
   B55            1.40105698
   B56            1.39487402
   B57            1.09077569
   B58            1.39270047
   B59            1.09332279
   B60            1.39261705
   B61            1.09061036
   B62            1.09065215
   B63            2.15076106
   B64            1.41267488
   B65            1.49103623
   B66            1.09249937
   B67            1.38802948
   B68            1.45251779
   B69            1.39480988
   B70            1.39858063
   B71            1.09165632
   B72            1.09452346
   B73            1.23947549
   B74            1.09422640
   B75            1.09350399
   B76            1.49142817
   B77            1.40962884
   B78            1.40743111
   B79            1.39195842
   B80            1.09167260
   B81            1.39371889
   B82            1.08509652
   B83            1.39333326
   B84            1.09171622
   B85            1.09246354
   B86            1.09142097
   B87            1.89831201
   A1            68.49446032
   A2            74.85825050
   A3           105.69546797
   A4           157.49706140
   A5           108.52826502
   A6           111.16602730
   A7           108.05310760
   A8           113.81545268
   A9           130.05184403
   A10          105.37931668
   A11          104.51664028
   A12          118.36991366
   A13          115.14211876
   A14          110.61034167
   A15          120.93102123
   A16          129.09267751
   A17          118.96410521
   A18          119.05869101
   A19          119.18217363
   A20          119.90115923
   A21          120.40466760
   A22          120.27731343
   A23          129.14567048
   A24          118.37699623
   A25          118.29167534
   A26          117.08966990
   A27          117.09829531
   A28          121.86074922
   A29          118.69886688
   A30          118.61745363
   A31          112.05368830
   A32          111.49993450
   A33          121.33072964
   A34          111.30042305
   A35          110.22797839
   A36          110.51539153
   A37          121.76739738
   A38          111.51258652
   A39          111.21303142
   A40          110.41907215
   A41          121.12243598
   A42          110.61165173
   A43          111.11714678
   A44          111.46222588
   A45          129.35676505
   A46          119.59773480
   A47          116.65742840
   A48          114.64630570
   A49          114.44400213
   A50          109.44920052
   A51          109.97888031
   A52          109.28467406
   A53          121.35903524
   A54          120.09590948
   A55          121.05843528
   A56          119.13319164
   A57          121.35697555
   A58          119.52169004
   A59          119.26471562
   A60          120.45125379
   A61          120.61832649
   A62          110.39977822
   A63          105.54115768
   A64          105.57915910
   A65           87.04050755
   A66          128.24982858
   A67          122.55661180
   A68          127.07955335
   A69          126.46050794
   A70          117.01457831
   A71          113.33307500
   A72          115.49588897
   A73          116.39749591
   A74          115.05031921
   A75          118.76735584
   A76          118.41892583
   A77          124.46385745
   A78          121.81857051
   A79          119.32554940
   A80          120.97971885
   A81          119.09634500
   A82          121.00526153
   A83          119.56972336
   A84          119.09576259
   A85          120.62287961
   A86          119.75000176
   D1             0.37775552
   D2            -0.94251573
   D3          -163.59131696
   D4           138.07720123
   D5          -103.49352889
   D6            20.71587483
   D7           -59.76175554
   D8          -168.80759996
   D9           175.50985751
   D10           47.19880814
   D11          -76.74369072
   D12          -65.11833156
   D13         -108.98549793
   D14         -173.43669215
   D15           78.53773048
   D16          172.28272628
   D17           -0.09488318
   D18         -179.92420676
   D19         -179.83995750
   D20           -6.58273259
   D21          179.81166770
   D22          173.73019125
   D23          -69.31116264
   D24          112.24323532
   D25          179.14653133
   D26         -179.14495025
   D27           -0.76127270
   D28         -179.40150289
   D29          179.24703281
   D30           36.69624409
   D31          -83.37107533
   D32            1.67123384
   D33          -43.40812244
   D34           75.72806728
   D35         -164.97027872
   D36            0.65168519
   D37          -45.31013843
   D38           75.28564461
   D39         -165.68697508
   D40         -179.46966727
   D41          108.47501797
   D42         -132.65071708
   D43          -11.60596858
   D44         -175.98729981
   D45          -27.05126839
   D46           25.70162903
   D47          153.99658077
   D48          163.65075875
   D49           47.94569155
   D50          166.29783339
   D51          -73.19647155
   D52           93.78595855
   D53          -80.91320716
   D54         -173.92876865
   D55            4.29836380
   D56          173.96537990
   D57           -5.26037524
   D58            0.05276858
   D59          179.67612633
   D60         -179.85811854
   D61          -75.94446792
   D62         -137.96107835
   D63            0.53358206
   D64          107.68995532
   D65           97.68968393
   D66         -125.32045940
   D67           16.42179849
   D68           11.62746717
   D69         -177.43068851
   D70          167.60829741
   D71           59.37642349
   D72         -167.01045215
   D73          -74.09837827
   D74         -156.01303660
   D75          147.99451817
   D76          -31.32144510
   D77          179.62642833
   D78           -2.06740899
   D79         -179.95020714
   D80           -1.20197129
   D81           -0.05538544
   D82          179.67096458
   D83          179.08694847
   D84         -179.96603494
   D85          178.86701062

 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 54 1.0
 52
 53
 54 55 1.5 56 1.5
 55 57 1.5 58 1.0
 56 59 1.5 60 1.0
 57 61 1.5 62 1.0
 58
 59 61 1.5 63 1.0
 60
 61 88 1.0
 62
 63
 64 65 1.5 66 1.0 67 1.0
 65 68 1.5 76 1.0
 66 69 1.0 74 2.0
 67
 68 70 1.5 75 1.0
 69 71 1.5 77 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


