%nprocshared=24 %mem=123GB %chk=T4Syn_Si_Down_Trans_3.chk #p freq=noraman scrf=(solvent=dichloroethane,read,smd) nosymm geom=connectivity def2svp empiricaldispersion=gd3 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 19 B19 18 A18 14 D17 0 H 19 B20 18 A19 14 D18 0 H 20 B21 19 A20 18 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 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 58 B59 55 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 H 66 B73 64 A72 48 D71 0 H 69 B74 66 A73 64 D72 0 O 65 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 80 B83 78 A82 77 D81 0 H 80 B84 78 A83 77 D82 0 H 82 B85 79 A84 77 D83 0 H 84 B86 80 A85 78 D84 0 Br 60 B87 58 A86 55 D85 0 B1 2.18951400 B2 1.33710255 B3 1.29566480 B4 1.35021064 B5 1.49387325 B6 1.09586173 B7 1.10271477 B8 1.41077305 B9 1.42189308 B10 1.46069094 B11 1.09779970 B12 1.09690007 B13 1.51853808 B14 1.53418637 B15 1.39916481 B16 1.39180531 B17 1.39094016 B18 1.39776655 B19 1.39641703 B20 1.09122512 B21 1.09131755 B22 1.09154301 B23 1.09167382 B24 1.43872452 B25 1.39995161 B26 1.40058869 B27 1.39671829 B28 1.39538813 B29 1.39694030 B30 1.09288699 B31 1.09290919 B32 1.09798986 B33 1.10207998 B34 1.50360823 B35 1.10084509 B36 1.10171499 B37 1.09828147 B38 1.50489854 B39 1.10139744 B40 1.10072555 B41 1.09705406 B42 1.50426964 B43 1.10167700 B44 1.09948429 B45 1.09840333 B46 1.52609694 B47 1.41416074 B48 1.24159746 B49 1.49725405 B50 1.10351706 B51 1.10126116 B52 1.51705201 B53 1.40110316 B54 1.39768823 B55 1.39112847 B56 1.09307875 B57 1.39542374 B58 1.09153063 B59 1.39083326 B60 1.09059124 B61 1.09046750 B62 1.09382838 B63 2.17436090 B64 1.48276539 B65 1.41111291 B66 1.09274833 B67 1.45041313 B68 1.38826442 B69 1.39765339 B70 1.39516494 B71 1.09414534 B72 1.09142951 B73 1.09338920 B74 1.09375480 B75 1.24571482 B76 1.49298615 B77 1.40357397 B78 1.40460570 B79 1.39502508 B80 1.09270120 B81 1.39226978 B82 1.08944564 B83 1.39357324 B84 1.09158037 B85 1.09165088 B86 1.09132950 B87 1.89951587 A1 68.24715316 A2 74.97961391 A3 104.73529777 A4 152.15153113 A5 109.54898280 A6 110.94422721 A7 107.15834605 A8 119.21908145 A9 133.53890354 A10 106.02762877 A11 107.13558903 A12 115.36116733 A13 111.00090870 A14 109.14397507 A15 120.07561345 A16 129.41361423 A17 118.21613392 A18 120.70640988 A19 119.53255730 A20 119.71124507 A21 120.17893964 A22 120.56405669 A23 130.27138061 A24 118.50628775 A25 117.83267064 A26 117.11949765 A27 117.02913026 A28 121.77914837 A29 118.74976239 A30 118.63466244 A31 110.66311304 A32 109.99713947 A33 121.07332182 A34 111.82565009 A35 110.24135628 A36 110.80409743 A37 121.59010746 A38 110.95955234 A39 112.36006731 A40 110.41250092 A41 120.39334464 A42 110.62061013 A43 111.17512947 A44 111.32388899 A45 133.16100126 A46 122.95406068 A47 111.73847085 A48 128.65294438 A49 107.83818306 A50 111.02815660 A51 116.01243019 A52 118.84451032 A53 122.96738756 A54 121.48947643 A55 119.29615326 A56 121.22629190 A57 119.85517770 A58 119.14003802 A59 120.68574947 A60 120.47533579 A61 109.35243504 A62 98.08531760 A63 96.17822777 A64 107.87740890 A65 90.53495371 A66 123.69282062 A67 129.77581482 A68 127.77840202 A69 128.33926687 A70 113.54258849 A71 116.76132857 A72 114.36821101 A73 115.62674961 A74 115.24966003 A75 115.98381011 A76 119.84091918 A77 122.14826764 A78 121.23306790 A79 119.22962157 A80 120.81556569 A81 119.24053212 A82 120.05783993 A83 119.70375550 A84 119.55533154 A85 120.33922057 A86 119.60120271 D1 0.17288618 D2 -0.64450936 D3 -162.66320142 D4 151.21992318 D5 -88.70179975 D6 34.57021516 D7 -54.42256134 D8 -173.34959606 D9 135.97195895 D10 10.44250162 D11 -115.41029988 D12 -101.13763360 D13 -140.26444415 D14 -178.48634692 D15 40.12576093 D16 178.76349770 D17 -0.07458636 D18 179.51886063 D19 179.78429488 D20 -3.32161538 D21 -179.72507315 D22 171.35856924 D23 -67.31331942 D24 118.40793171 D25 -175.75322041 D26 175.98004116 D27 0.71515331 D28 -179.14010856 D29 178.66687988 D30 -31.95031563 D31 -151.18276491 D32 -3.57182372 D33 -38.01821142 D34 81.23521063 D35 -159.15803941 D36 3.11580483 D37 -53.08351434 D38 66.92329253 D39 -172.82798091 D40 179.68179271 D41 -83.68578283 D42 35.66797614 D43 156.81537116 D44 -170.43957120 D45 -56.11244750 D46 133.94551366 D47 32.34497801 D48 -152.95291455 D49 -38.58948897 D50 86.95251573 D51 178.48422740 D52 -0.75218859 D53 179.54785332 D54 0.25280462 D55 -179.12572943 D56 0.04474865 D57 -0.52786446 D58 -179.43333399 D59 179.05282724 D60 -179.21007909 D61 -82.39264066 D62 95.64698283 D63 -130.36697845 D64 -15.24458140 D65 103.67264442 D66 -95.50191989 D67 4.10200485 D68 -8.01868001 D69 -179.69131828 D70 -179.24018580 D71 80.61679618 D72 174.79084044 D73 -71.80762993 D74 -172.60787316 D75 130.81041367 D76 -49.52222373 D77 179.38246366 D78 -1.45372690 D79 -179.26742418 D80 0.83107037 D81 0.14820253 D82 179.64011142 D83 179.55304614 D84 179.81543082 D85 178.31900036 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 76 2.0 66 69 1.5 74 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