%nprocshared=24 %mem=123GB %chk=T4Anti_Si_Down_Cis_2.chk #p 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 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 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 59 B60 56 A59 54 D58 0 H 57 B61 55 A60 54 D59 0 H 59 B62 56 A61 54 D60 0 H 61 B63 59 A62 56 D61 0 C 48 B64 47 A63 1 D62 0 C 65 B65 48 A64 47 D63 0 C 65 B66 48 A65 47 D64 0 H 65 B67 48 A66 47 D65 0 C 66 B68 65 A67 48 D66 0 O 66 B69 65 A68 48 D67 0 C 67 B70 65 A69 48 D68 0 H 67 B71 65 A70 48 D69 0 C 69 B72 66 A71 65 D70 0 C 71 B73 67 A72 65 D71 0 H 71 B74 67 A73 65 D72 0 H 73 B75 69 A74 66 D73 0 H 74 B76 71 A75 67 D74 0 H 69 B77 66 A76 65 D75 0 B1 2.17106900 B2 1.33156807 B3 1.29828517 B4 1.34378129 B5 1.49670657 B6 1.09726333 B7 1.10462063 B8 1.39797567 B9 1.39948728 B10 1.48876993 B11 1.09779825 B12 1.09664668 B13 1.51067283 B14 1.54448090 B15 1.40199030 B16 1.39174580 B17 1.39306114 B18 1.39666451 B19 1.39717640 B20 1.09111947 B21 1.09146290 B22 1.08883724 B23 1.09140577 B24 1.43633717 B25 1.40157785 B26 1.40066116 B27 1.39595876 B28 1.39595053 B29 1.39705106 B30 1.09186599 B31 1.09309020 B32 1.10319464 B33 1.09749390 B34 1.50332930 B35 1.09925835 B36 1.10148549 B37 1.09762142 B38 1.50577991 B39 1.10126466 B40 1.09989530 B41 1.09727540 B42 1.50440296 B43 1.09977738 B44 1.10086066 B45 1.09775601 B46 1.50750904 B47 1.41684837 B48 1.09221596 B49 1.23996474 B50 1.50504709 B51 1.10052557 B52 1.10005776 B53 1.51210300 B54 1.40196651 B55 1.39988251 B56 1.39413898 B57 1.09310476 B58 1.39516993 B59 1.09339106 B60 1.39468472 B61 1.09207289 B62 1.09189532 B63 1.09171096 B64 2.16078725 B65 1.48506390 B66 1.41227910 B67 1.08703166 B68 1.43968164 B69 1.24385354 B70 1.39544015 B71 1.09388573 B72 1.38233313 B73 1.39171243 B74 1.09465089 B75 1.09508009 B76 1.09148479 B77 1.09259022 A1 68.74621050 A2 74.89575528 A3 106.07049421 A4 158.07849600 A5 109.64534362 A6 108.31145243 A7 110.94336743 A8 115.07932093 A9 130.67430923 A10 105.65685979 A11 107.12686046 A12 115.24119743 A13 117.94422722 A14 109.25962908 A15 120.08619902 A16 129.26109620 A17 118.39110833 A18 118.82804114 A19 119.70890332 A20 119.55042925 A21 120.37161576 A22 120.65070539 A23 126.85377863 A24 118.00375660 A25 118.69124934 A26 117.14214959 A27 117.00337220 A28 121.79426220 A29 118.69817863 A30 118.65051778 A31 111.62531676 A32 112.68865010 A33 121.55475146 A34 111.99300141 A35 109.98938231 A36 110.43106341 A37 121.81460751 A38 110.85843872 A39 112.32913289 A40 110.12669901 A41 120.93560385 A42 110.83422513 A43 110.88621984 A44 111.34299449 A45 126.93242592 A46 115.73434035 A47 116.67127662 A48 115.64547009 A49 116.74430208 A50 108.39996405 A51 109.70087336 A52 111.29964272 A53 120.56878056 A54 120.83507848 A55 120.70059276 A56 118.58221060 A57 120.84606210 A58 119.22118132 A59 120.12168352 A60 119.77893277 A61 119.82180597 A62 120.22661972 A63 103.29464065 A64 97.62139726 A65 107.97792071 A66 93.26363869 A67 122.30910714 A68 117.26895164 A69 129.60941279 A70 114.56098715 A71 130.71378071 A72 128.74917916 A73 115.36410495 A74 114.25914324 A75 117.14632121 A76 112.50590665 D1 0.88266969 D2 -3.29764546 D3 167.54830003 D4 147.80756585 D5 -94.83423935 D6 28.40130976 D7 -44.96654046 D8 -175.74411078 D9 -178.57392882 D10 78.56164171 D11 -49.73385345 D12 -56.68154727 D13 -87.83576723 D14 -178.82908925 D15 98.04884736 D16 176.41126989 D17 2.14888942 D18 179.80550346 D19 179.65484677 D20 -5.41559295 D21 -179.27329811 D22 172.39047897 D23 -62.22713948 D24 117.14650294 D25 176.13404714 D26 -175.96358852 D27 0.52866890 D28 -178.99565529 D29 178.66213341 D30 49.32830046 D31 -73.79700047 D32 4.79612510 D33 -34.37845826 D34 84.65364959 D35 -156.33068481 D36 -4.99305597 D37 -47.83030705 D38 72.53191015 D39 -167.44413161 D40 -178.80225628 D41 128.21093398 D42 -112.90300769 D43 7.54860039 D44 178.61914566 D45 -51.13709919 D46 22.22513453 D47 131.74469973 D48 165.52840017 D49 38.99738560 D50 156.49860241 D51 -82.00402484 D52 83.60354138 D53 -94.30676230 D54 -178.40649049 D55 1.43573606 D56 178.62788469 D57 -1.78494497 D58 -0.36578808 D59 -179.72453205 D60 179.37784510 D61 179.79273394 D62 -79.34126157 D63 91.20587957 D64 -136.03866865 D65 -19.51185660 D66 100.55079878 D67 -77.10016637 D68 -87.09357166 D69 86.39039278 D70 -2.53255889 D71 -10.24528547 D72 171.36968265 D73 -174.01713051 D74 177.86803491 D75 -179.33087935 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 64 1.0 62 63 64 65 66 1.0 67 1.5 68 1.0 66 69 1.5 70 2.0 67 71 1.5 72 1.0 68 69 73 2.0 78 1.0 70 71 74 1.5 75 1.0 72 73 74 1.5 76 1.0 74 77 1.0 75 76 77 78 alpha=1.2