Gaussian 09 GINC-KIMIK2033 CBGUSER 000028083 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 397.58779999999973 0 1 AuxInfo=1/0/N:14,15,22,19,20,21,23,24,13,18,10,5,9,16,7,6,17,12,25,8,11,1,2,4,3/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,17.3,18.3,19.3,20.3,21.3/rA:52BrClONCCCC3CCC3C3C3CCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6;s3s5;s4;s3s8;s7;s8;s6;s6;s11;s16;s2s10;s13s17;s12;s12;s17;s20;s21;s1s23s24;s5;s5;s6;s7;s7;s9;s9;s10;s10;s13;s14;s14;s14;s15;s15;s15;s16;s18;s18;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22482.inp" -scrdir="/scratch/" chk=000028083.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000028083 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 79 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 22 23 23 24 24 25 18 9 11 5 7 10 9 26 27 8 14 15 28 12 29 30 11 13 31 32 18 33 34 16 20 21 19 35 36 37 38 39 40 41 17 42 19 22 43 44 45 23 46 24 47 48 49 50 25 51 25 52 1.89 1.7799 1.4216 1.3704 1.4624 1.4625 1.4625 1.5204 1.0982 1.0938 1.4932 1.5397 1.5397 1.0968 1.5055 1.0993 1.0937 1.3911 1.3949 1.0984 1.0924 1.5208 1.093 1.098 1.391 1.3877 1.3876 1.3949 1.0865 1.0959 1.0955 1.0952 1.0952 1.0955 1.0958 1.3948 1.087 1.3949 1.4914 1.0899 1.0947 1.0868 1.3949 1.0864 1.395 1.0864 1.0944 1.0953 1.0953 1.3947 1.087 1.3949 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 9 5 5 7 4 4 4 9 9 26 8 8 8 14 14 15 4 4 4 12 12 29 6 6 11 3 3 3 5 5 31 4 4 4 18 18 33 3 3 8 7 7 20 8 8 19 6 6 6 36 36 37 6 6 6 39 39 40 11 11 17 16 16 19 2 2 2 10 10 43 13 13 17 12 12 23 12 12 24 17 17 17 48 48 49 20 20 25 21 21 25 1 1 23 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 11 7 10 10 9 26 27 26 27 27 14 15 28 15 28 28 12 29 30 29 30 30 11 13 13 5 31 32 31 32 32 18 33 34 33 34 34 8 16 16 20 21 21 19 35 35 36 37 38 37 38 38 39 40 41 40 41 41 17 42 42 19 22 22 10 43 44 43 44 44 17 45 45 23 46 46 24 47 47 48 49 50 49 50 50 25 51 51 25 52 52 23 24 24 116.792 110.4539 110.4615 110.4537 110.6744 112.2604 112.1706 109.8199 104.5073 107.0685 112.405 112.4149 109.9731 109.8906 105.8796 105.8698 111.8756 111.4493 112.6498 109.6098 105.1382 105.7568 121.0073 119.2669 119.7258 108.7418 110.9424 105.4099 110.1083 112.4718 109.0904 109.9977 111.9025 111.2705 105.111 110.6177 107.7577 120.4938 118.961 120.5453 119.4303 119.532 121.0377 120.0019 121.3479 118.6502 110.7455 110.4973 112.0713 107.815 107.8797 107.6689 112.0505 110.4965 110.79 107.6402 107.854 107.8459 119.7288 120.4528 119.8165 120.0028 120.0325 119.9647 110.2839 103.7198 107.7666 114.0263 111.715 108.8733 119.9954 119.2988 120.7057 119.4816 121.1705 119.3476 119.4755 121.4018 119.1153 110.0664 111.2477 111.0628 108.6324 108.7507 106.9792 120.0037 119.0747 120.9215 119.999 119.0708 120.9299 120.0013 119.9962 120.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 11 11 11 9 9 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 4 4 4 26 26 26 27 27 27 14 14 15 15 28 28 8 8 8 15 15 15 28 28 28 8 8 8 14 14 14 28 28 28 4 4 29 29 30 30 6 6 13 13 6 6 11 11 4 4 4 33 33 33 34 34 34 3 3 8 8 7 7 21 21 7 7 20 20 8 8 35 35 11 11 42 42 16 16 22 22 16 16 16 19 19 19 12 12 46 46 12 12 47 47 20 20 51 51 21 21 52 52 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 9 9 9 11 11 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 11 11 11 11 13 13 13 13 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 17 17 17 17 19 19 19 19 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 5 31 32 8 16 9 26 27 9 26 27 12 29 30 12 29 30 18 33 34 18 33 34 3 31 32 3 31 32 3 31 32 11 13 11 13 11 13 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 20 21 20 21 20 21 3 16 3 16 19 35 19 35 2 43 44 2 43 44 2 43 44 17 42 17 42 23 46 23 46 24 47 24 47 17 45 17 45 19 22 19 22 13 45 13 45 48 49 50 48 49 50 25 51 25 51 25 52 25 52 1 24 1 24 1 23 1 23 -150.9239 -29.6871 88.2654 119.975 -59.9946 -178.2297 58.674 -61.9412 59.2742 -63.8221 175.5628 60.003 -63.1112 178.1977 -177.4963 59.3894 -59.3017 -176.4223 -59.9789 60.6358 61.0815 177.5249 -61.8605 179.2597 57.5131 -64.3807 -56.2414 -177.988 60.1182 58.3113 -63.4352 174.671 -117.7296 62.3087 117.6503 -62.3114 -0.0366 -179.9983 55.3306 174.7281 -65.1903 -178.6703 -59.2727 60.8089 -64.7627 54.6349 174.7165 65.2352 -174.734 -55.2697 -60.7584 59.2724 178.7367 -174.6723 -54.6415 64.8228 89.9974 -90.0105 -145.8527 34.1393 -32.5853 147.4067 0.0646 -179.9662 -179.9738 -0.0046 179.9635 -0.0561 0.0012 179.9816 -179.3274 -63.1216 60.8475 60.0454 176.2512 -59.7797 -56.0027 60.2031 -175.8278 179.9784 -0.5193 0.0088 179.5111 179.996 -0.1946 0.004 179.8135 -179.9898 -0.9831 0.0021 179.0089 -0.002 179.8971 -179.983 -0.0839 -0.0096 179.9601 -179.515 0.4547 0.0062 -179.8914 -179.9635 0.1388 87.5734 -151.9634 -32.9179 -92.4569 28.0064 147.0519 -0.0032 179.9457 -179.8161 0.1327 -0.0091 179.8116 -179.0388 0.782 -179.9779 -0.0038 0.0742 -179.9517 179.9841 0.01 0.1667 -179.8073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 282 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21528 NPrTT= 106160 LenC2= 18183 LenP2D= 54726. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 313 RedAO= T EigKep= 4.62D-04 NBF= 313 NBsUse= 313 1.00D-06 EigRej= -1.00D+00 NBFU= 313 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00145 0.00229 0.00254 0.00293 0.00391 0.00450 0.00457 0.00718 0.00842 0.00874 0.01611 0.01634 0.01661 0.01746 0.02040 0.02114 0.02153 0.02156 0.02157 0.02158 0.02159 0.02164 0.02184 0.02196 0.02202 0.02221 0.02264 0.02310 0.02416 0.02751 0.03930 0.04548 0.04579 0.04711 0.04983 0.05189 0.05395 0.05424 0.05481 0.05485 0.05568 0.05672 0.05740 0.05789 0.05811 0.05834 0.06566 0.06877 0.07227 0.08906 0.09182 0.10123 0.11062 0.12452 0.12704 0.13456 0.13615 0.15459 0.15501 0.15648 0.15861 0.15907 0.15975 0.15988 0.16000 0.16001 0.16003 0.16008 0.16012 0.16018 0.16024 0.16033 0.16069 0.16154 0.16266 0.16625 0.18140 0.18299 0.19254 0.19815 0.20920 0.21035 0.21459 0.22005 0.22059 0.22409 0.22474 0.22707 0.23099 0.23470 0.23715 0.24375 0.24700 0.24877 0.24980 0.25294 0.25910 0.28509 0.28671 0.30095 0.30417 0.31894 0.32430 0.33175 0.33508 0.33844 0.33903 0.33932 0.33956 0.34107 0.34134 0.34155 0.34166 0.34191 0.34211 0.34219 0.34235 0.34290 0.34362 0.34392 0.34453 0.34525 0.34592 0.34802 0.34871 0.35070 0.35167 0.35191 0.35215 0.35228 0.35237 0.35391 0.36729 0.36800 0.38656 0.40265 0.42383 0.42938 0.42969 0.43047 0.43679 0.46229 0.46538 0.46734 0.47070 0.47184 0.47458 0.49937 0.52863 RFO step: Lambda=-5.28335728D-09. 1 2 0.00097002 0.00000043 0.00000021 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 3.71509 3.58329 2.77129 2.67062 2.79952 2.79817 2.79847 2.90164 2.10416 2.08579 2.89398 2.93434 2.93255 2.08670 2.88479 2.11162 2.09443 2.69438 2.66980 2.09443 2.09915 2.90111 2.08681 2.10136 2.67324 2.67770 2.67515 2.67189 2.07265 2.08792 2.09056 2.09058 2.09029 2.09054 2.08805 2.68040 2.06981 2.67194 2.87238 2.07967 2.07759 2.07122 2.66802 2.07004 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2.08670 2.88476 2.11162 2.09443 2.69436 2.66981 2.09444 2.09915 2.90108 2.08680 2.10135 2.67326 2.67771 2.67514 2.67187 2.07265 2.08792 2.09056 2.09058 2.09029 2.09055 2.08805 2.68036 2.06982 2.67197 2.87239 2.07967 2.07759 2.07121 2.66801 2.07004 2.67253 2.07287 2.09101 2.08510 2.09120 2.66609 2.06715 2.66270 2.06681 2.06295 2.00226 2.01315 1.99103 1.93376 1.96258 1.89859 1.90350 1.89121 1.87191 1.93935 1.94636 1.87695 1.93443 1.88097 1.88272 1.97941 1.95279 1.87121 1.90530 1.89778 1.85196 2.12291 2.11939 2.04085 1.85276 1.93245 1.91908 1.92087 1.94150 1.89731 1.90336 1.91640 1.96181 1.90435 1.91482 1.86218 2.02018 2.14434 2.11867 2.10782 2.10337 2.07133 2.13280 2.07269 2.07770 1.93898 1.92899 1.94026 1.88968 1.88177 1.88211 1.94318 1.92745 1.93992 1.87976 1.88159 1.88976 2.10714 2.10474 2.07130 2.06577 2.09836 2.11905 1.91748 1.84096 1.85142 1.96479 1.95282 1.92954 2.10114 2.09364 2.08840 2.11317 2.07286 2.09709 2.11452 2.09215 2.07651 1.94482 1.94176 1.94489 1.87964 1.87010 1.87919 2.07531 2.10536 2.10252 2.07330 2.10501 2.10486 2.08214 2.08232 2.11870 -3.11911 -1.03468 1.06223 3.13282 -0.00786 -2.51784 1.63014 -0.44068 1.39786 -0.73735 -2.80816 1.20347 -0.96108 -2.98469 -2.70237 1.41625 -0.60735 -2.32561 -0.23983 1.83013 1.58514 -2.61227 -0.54231 -3.05305 1.13814 -0.96580 -0.88377 -2.97576 1.20348 1.14852 -0.94347 -3.04741 -2.01572 1.11745 2.09974 -1.05029 0.03897 -3.11105 1.00316 3.10126 -1.09249 -3.10554 -1.00744 1.08199 -1.04908 1.04901 3.13845 1.09994 -3.09588 -0.99809 -1.07056 1.01681 3.11460 -3.12595 -1.03858 1.05921 0.68620 -2.49513 2.87639 -0.30495 -1.39365 1.70820 -0.00513 3.13556 -3.13865 0.00204 -3.13515 0.00539 -0.00161 3.13893 -3.08511 -1.03912 1.14648 1.10484 -3.13235 -0.94676 -0.92947 1.11652 -2.98107 3.13958 -0.00046 -0.00105 -3.14108 3.09541 -0.05781 -0.00715 3.12281 -3.09396 0.05038 0.00871 -3.13014 0.00017 3.14136 -3.14037 0.00083 -0.00045 3.14111 3.13961 -0.00201 0.00089 -3.14031 -3.14068 0.00132 1.02982 3.12772 -1.05809 -2.11181 -0.01391 2.08347 0.00064 -3.14132 -3.12915 0.01207 -0.00370 -3.13897 3.13517 -0.00010 3.14035 0.00458 -0.00088 -3.13664 -3.13884 -0.00308 -0.00357 3.13220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.004262 0.000970 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.972719e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 22 23 23 24 24 25 18 9 11 5 7 10 9 26 27 8 14 15 28 12 29 30 11 13 31 32 18 33 34 16 20 21 19 35 36 37 38 39 40 41 17 42 19 22 43 44 45 23 46 24 47 48 49 50 25 51 25 52 1.9659 1.8962 1.4665 1.4132 1.4814 1.4807 1.4809 1.5355 1.1135 1.1038 1.5314 1.5528 1.5518 1.1042 1.5266 1.1174 1.1083 1.4258 1.4128 1.1083 1.1108 1.5352 1.1043 1.112 1.4146 1.417 1.4156 1.4139 1.0968 1.1049 1.1063 1.1063 1.1061 1.1063 1.1049 1.4184 1.0953 1.4139 1.52 1.1005 1.0994 1.096 1.4119 1.0954 1.4142 1.0969 1.1065 1.1034 1.1066 1.4108 1.0939 1.409 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 9 5 5 7 4 4 4 9 9 26 8 8 8 14 14 15 4 4 4 12 12 29 6 6 11 3 3 3 5 5 31 4 4 4 18 18 33 3 3 8 7 7 20 8 8 19 6 6 6 36 36 37 6 6 6 39 39 40 11 11 17 16 16 19 2 2 2 10 10 43 13 13 17 12 12 23 12 12 24 17 17 17 48 48 49 20 20 25 21 21 25 1 1 23 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 11 7 10 10 9 26 27 26 27 27 14 15 28 15 28 28 12 29 30 29 30 30 11 13 13 5 31 32 31 32 32 18 33 34 33 34 34 8 16 16 20 21 21 19 35 35 36 37 38 37 38 38 39 40 41 40 41 41 17 42 42 19 22 22 10 43 44 43 44 44 17 45 45 23 46 46 24 47 47 48 49 50 49 50 50 25 51 51 25 52 52 23 24 24 118.1974 114.7205 115.3471 114.0798 110.799 112.4473 108.7811 109.0629 108.3561 107.2522 111.114 111.5212 107.5415 110.836 107.7704 107.8712 113.4135 111.8858 107.2146 109.1641 108.734 106.1084 121.6331 121.4328 116.9324 106.1536 110.72 109.9554 110.0574 111.2411 108.7093 109.0572 109.8028 112.4047 109.1089 109.7104 106.6936 115.7459 122.8631 121.391 120.7701 120.5131 118.6786 122.2003 118.7581 119.0416 111.0947 110.5237 111.1677 108.27 107.8181 107.8377 111.3389 110.434 111.1484 107.7017 107.8068 108.2745 120.7292 120.5958 118.6749 118.3604 120.2257 121.4139 109.864 105.4803 106.0814 112.5744 111.8853 110.5531 120.3866 119.9555 119.6579 121.0759 118.7664 120.1544 121.1529 119.8714 118.9755 111.4295 111.2572 111.4332 107.6947 107.1515 107.6658 118.9066 120.6273 120.4661 118.7917 120.608 120.5994 119.2988 119.308 121.3924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 11 11 11 9 9 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 4 4 4 26 26 26 27 27 27 14 14 15 15 28 28 8 8 8 15 15 15 28 28 28 8 8 8 14 14 14 28 28 28 4 4 29 29 30 30 6 6 13 13 6 6 11 11 4 4 4 33 33 33 34 34 34 3 3 8 8 7 7 21 21 7 7 20 20 8 8 35 35 11 11 42 42 16 16 22 22 16 16 16 19 19 19 12 12 46 46 12 12 47 47 20 20 51 51 21 21 52 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 9 9 9 11 11 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 11 11 11 11 13 13 13 13 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 21 21 21 21 19 19 19 19 17 17 17 17 19 19 19 19 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 5 31 32 8 16 9 26 27 9 26 27 12 29 30 12 29 30 18 33 34 18 33 34 3 31 32 3 31 32 3 31 32 11 13 11 13 11 13 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 20 21 20 21 20 21 3 16 3 16 19 35 19 35 2 43 44 2 43 44 2 43 44 17 42 17 42 23 46 23 46 24 47 24 47 17 45 17 45 19 22 19 22 13 45 13 45 48 49 50 48 49 50 25 51 25 51 25 52 25 52 1 24 1 24 1 23 1 -178.6848 -59.2578 60.8878 179.468 -0.4811 -144.263 93.397 -25.2511 80.0852 -42.2548 -160.9029 68.9577 -55.0609 -171.0047 -154.826 81.1554 -34.7884 -133.2549 -13.7498 104.8496 90.8106 -149.6842 -31.0848 -174.9451 65.1952 -55.3544 -50.6533 -170.5131 68.9374 65.787 -54.0727 -174.6223 -115.455 64.0565 120.341 -60.1474 2.267 -178.2215 57.4672 177.679 -62.6045 -177.9411 -57.7293 61.9872 -60.1158 60.096 179.8125 63.0191 -177.3828 -57.1896 -61.3412 58.2569 178.4501 -179.1051 -59.5069 60.6863 39.3006 -142.9766 164.788 -17.4892 -79.8694 97.8534 -0.2932 179.6567 -179.8257 0.1242 -179.6284 0.3114 -0.0949 179.8449 -176.7657 -59.5372 65.684 63.2998 -179.4718 -54.2506 -53.2544 63.974 -170.8048 179.8799 -0.0292 -0.0664 -179.9755 177.3541 -3.3113 -0.4098 178.9248 -177.2713 2.8872 0.4985 -179.343 0.0066 179.9862 -179.933 0.0465 -0.0258 179.9722 179.8851 -0.1169 0.0553 -179.9244 -179.9427 0.0777 59.0685 179.2701 -60.5626 -120.9335 -0.732 119.4353 0.0371 -179.9844 -179.2884 0.6901 -0.2113 -179.8494 179.6316 -0.0065 179.9289 0.2623 -0.0496 -179.7162 -179.8431 -0.1765 -0.205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.58779999999973 AuxInfo=1/0/N:14,15,22,19,20,21,23,24,13,18,10,5,9,16,7,6,17,12,25,8,11,1,2,4,3/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,17.3,18.3,19.3,20.3,21.3/rA:52BrClONCCCC3CCC3C3C3CCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6;s3s5;s4;s3s8;s7;s8;s6;s6;s11;s16;s2s10;s13s17;s12;s12;s17;s20;s21;s1s23s24;s5;s5;s6;s7;s7;s9;s9;s10;s10;s13;s14;s14;s14;s15;s15;s15;s16;s18;s18;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1411781 0.0897912 0.0579430 -9.94792 -9.94758 -9.93488 -9.93163 -9.92359 -9.92128 -9.92096 -9.92094 -9.91752 -9.91713 -9.90430 -9.89567 -9.89302 -9.89132 -9.89117 -9.88926 -9.88322 -9.87236 -9.87160 -9.17422 -6.99965 -6.98609 -6.98581 -0.98166 -0.87871 -0.81835 -0.80117 -0.78729 -0.76968 -0.73328 -0.71512 -0.70265 -0.70046 -0.68157 -0.67084 -0.65295 -0.62204 -0.61051 -0.60857 -0.58051 -0.57216 -0.55582 -0.54781 -0.53178 -0.52789 -0.50581 -0.47933 -0.46527 -0.45622 -0.45575 -0.44440 -0.44155 -0.43412 -0.42452 -0.41989 -0.41068 -0.40127 -0.39361 -0.38739 -0.38186 -0.37983 -0.37550 -0.37523 -0.36653 -0.36406 -0.36289 -0.35633 -0.35383 -0.34161 -0.33866 -0.33253 -0.32852 -0.32615 -0.32033 -0.31433 -0.31114 -0.30757 -0.29250 -0.28650 -0.28547 -0.27869 -0.27026 -0.25951 -0.25882 -0.25538 -0.24678 -0.23216 -0.22156 -0.21126 -0.19600 -0.18666 -0.05224 -0.05198 -0.03141 -0.03116 -0.01805 0.00531 0.03766 0.04297 0.05392 0.06178 0.06844 0.07351 0.08051 0.09151 0.09357 0.09868 0.10105 0.10312 0.11290 0.11645 0.12469 0.12756 0.13401 0.13531 0.13674 0.13929 0.14367 0.14781 0.14974 0.15540 0.16024 0.16202 0.16452 0.16643 0.17228 0.17350 0.17863 0.18025 0.18324 0.18774 0.19583 0.19622 0.19831 0.20240 0.20899 0.21194 0.21895 0.22320 0.22919 0.23662 0.23977 0.24516 0.24789 0.25167 0.25400 0.26224 0.27274 0.27954 0.28350 0.28581 0.29028 0.29228 0.29415 0.29963 0.30624 0.30981 0.31534 0.32278 0.32572 0.32791 0.32987 0.33905 0.34092 0.35103 0.35462 0.35828 0.35893 0.36313 0.36951 0.37272 0.37793 0.38511 0.38725 0.39506 0.39842 0.40216 0.40431 0.41345 0.41453 0.41695 0.42310 0.42474 0.43240 0.43541 0.43946 0.44161 0.44764 0.44941 0.46366 0.47179 0.47738 0.47775 0.48672 0.49089 0.49383 0.50859 0.51869 0.53060 0.53133 0.54402 0.54537 0.54690 0.57362 0.58660 0.61432 0.62212 0.62784 0.63570 0.64993 0.65952 0.66242 0.67518 0.67671 0.69495 0.70656 0.71263 0.71585 0.73220 0.74493 0.76411 0.76897 0.77766 0.80081 0.81517 0.82282 0.85176 0.87315 0.88843 0.89044 0.89913 0.91136 0.92244 0.92710 0.93171 0.94268 0.95338 0.96991 0.97128 0.97751 0.98441 1.00284 1.00857 1.02227 1.04271 1.04790 1.05657 1.06951 1.07974 1.08332 1.09585 1.09956 1.10734 1.11467 1.11837 1.12253 1.13370 1.14859 1.16827 1.17469 1.19279 1.20297 1.20487 1.22835 1.24057 1.25630 1.27252 1.28605 1.29966 1.31977 1.33814 1.35265 1.40033 1.41380 1.45435 1.46615 1.48104 1.59869 1.78942 5.90021 5.90384 5.91815 7.84240 8.71795 22.31861 22.33528 22.49061 22.52219 22.53578 22.54965 22.56190 22.58828 22.60499 22.61594 22.62427 22.64211 22.64874 22.66107 22.67691 22.69565 22.70448 22.72469 22.74642 22.79557 22.83318 31.53610 41.58517 217.60677 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 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-0.02615 0.01030 0.02196 -0.01323 0.00867 -0.00294 -0.02057 -0.00963 0.03108 -0.00480 0.01287 -0.01155 -0.01614 -0.03971 -0.00916 0.01003 -0.00612 -0.00916 0.02145 -0.00899 0.02236 -0.01120 0.02271 -0.04617 -0.01133 0.00215 -0.00899 -0.01623 -0.00018 0.01539 0.03353 0.03629 -0.03461 -0.01116 -0.03085 -0.06210 -0.07476 0.01922 -0.04068 -0.00424 0.00209 -0.00728 -0.01567 -0.00564 0.01591 0.01597 0.00469 0.03976 -0.10372 0.00436 0.00781 -0.00416 0.03710 0.04777 -0.06598 0.03626 0.04431 0.00848 -0.01510 0.00619 0.00835 -0.00868 0.00883 0.01877 0.05290 -0.07769 0.01828 0.00067 -0.00663 0.02175 -0.00144 0.01120 0.05025 -0.03455 -0.04607 0.00083 0.03109 -0.02908 0.02047 -0.00538 -0.03537 -0.09752 0.05127 -0.00191 0.01370 -0.00228 0.01233 0.01668 -0.00267 -0.00024 -0.00899 -0.00966 0.04097 -0.00195 -0.03162 0.01315 -0.00586 -0.00266 -0.00572 0.01007 -0.00649 0.02499 -0.05160 0.03211 -0.02491 0.00719 0.00348 -0.04254 0.01860 -0.02628 0.00083 0.06949 -0.04789 0.02275 -0.04379 0.02052 0.00052 0.00673 0.00041 -0.00557 -0.03977 -0.00613 0.00017 -0.00125 0.01068 -0.00767 -0.03086 -0.01730 0.04768 -0.00900 -0.00167 -0.02480 0.06521 -0.20410 0.03827 0.11887 0.23928 0.00371 -0.08301 0.05857 0.10269 -0.11203 0.16558 0.00132 -0.02524 -0.12329 0.03653 0.18113 -0.12611 -0.04694 0.12512 0.00249 -0.14482 -0.07506 0.06334 -0.20661 0.02677 -0.19582 0.03920 0.38309 0.29837 0.59114 -0.50720 -0.43098 -0.36031 -0.00565 -0.19875 0.04305 0.04340 -0.10634 -0.10324 -0.52257 0.02956 0.30886 -0.08813 -0.62835 -0.45996 -0.13658 0.06606 -0.00001 -0.00118 -0.00014 0.00175 0.08869 0.00194 0.01648 -0.00271 -0.00554 0.00926 0.00168 0.00025 0.00927 0.00090 0.00019 0.00192 -0.00090 0.00073 -0.00091 0.00078 -0.00188 -0.00323 0.00052 0.00033 -0.00046 -0.01696 -0.00051 0.00004 0.00011 0.00049 -0.00001 0.00011 0.00039 0.00271 -0.00005 0.00001 -0.00018 0.00007 0.00014 -0.00050 -0.00146 0.00166 -0.00038 -0.00139 0.00136 0.00007 -0.00005 0.00001 0.00028 -0.00010 0.00000 0.00001 0.00021 0.00006 -0.00016 0.00014 0.00004 0.00002 -0.00180 -0.00204 0.00282 0.00186 0.00024 -0.01137 -0.00132 0.00267 0.00772 -0.00703 -0.00111 0.00184 -0.00036 0.00021 0.00063 -0.00069 0.00572 -0.00679 -0.00283 -0.00416 0.01128 -0.00765 0.00473 -0.01105 0.00701 0.00550 -0.00407 0.00522 -0.00446 -0.01459 -0.00457 -0.06084 0.01678 0.11141 0.08160 -0.00553 0.00207 0.00309 0.00077 0.00007 0.00659 0.01311 0.00693 0.01603 -0.00036 0.00300 -0.04898 0.01414 -0.00620 -0.02985 0.11842 0.03464 0.07951 0.04067 0.00275 -0.00005 0.00301 0.00002 -0.00323 0.03098 -0.00389 0.00863 0.00531 0.00184 0.00206 -0.00237 -0.00346 -0.00625 -0.00277 -0.01181 -0.11470 -0.12434 0.00364 0.02610 -0.17025 0.17563 -0.09100 0.00643 0.05639 -0.09982 -0.07113 -0.02723 -0.17689 -0.21405 0.16904 -0.10353 0.17423 -0.12220 0.02938 -0.24099 -0.28622 0.19497 -0.04668 -0.01379 0.17015 -0.08614 0.08732 -0.30694 0.20429 -0.48524 -0.36892 0.11804 -0.05220 -0.14153 -0.06912 0.18070 0.07338 0.33517 -0.06286 -0.12096 -0.17587 -0.46130 -0.41084 0.31946 -0.18762 -0.12026 -0.06195 0.10477 -0.03167 -0.01632 -0.05831 0.07721 0.05696 0.33715 -1.09615 -0.32827 -0.07362 -0.08306 0.28254 0.33846 -0.81135 0.14058 0.58594 -0.06303 -0.27229 0.21102 0.42807 -0.28529 0.17615 0.28081 0.48422 -1.83655 0.14146 0.10531 -0.12874 0.36126 -0.38796 -0.56112 0.22134 0.17360 -0.60180 -0.45973 1.00526 -0.96557 0.50816 -0.08742 -0.78765 -1.40805 0.68707 -0.11630 0.12078 0.01989 0.01799 0.46741 -0.03898 -0.04253 0.13695 0.13107 0.87733 -0.12609 -0.32062 0.08744 -0.19565 0.26927 -0.30912 0.15291 -0.27659 0.62142 -0.90355 1.28361 -0.06485 -0.00956 0.30235 -1.16522 1.31648 1.27022 -1.45750 1.36671 -1.57218 0.28240 -0.57999 -0.85549 -0.06097 -0.09067 0.52719 0.44804 -0.92550 -0.53375 -0.14145 -0.00566 -0.23532 0.12593 0.49893 -0.10223 0.33541 -0.11595 -0.12683 -0.45554 -0.09864 0.01693 -0.01341 -0.46708 -1.07548 -0.17281 0.39735 -0.19332 -0.44294 0.41558 -0.53311 0.14314 0.77008 1.21346 0.66022 -0.79295 0.39639 0.07881 -0.27262 -0.26844 0.46014 0.25749 -0.18379 0.68710 0.00498 0.58289 -0.25234 -1.22341 -0.51632 -1.61276 1.40960 1.36977 0.90260 -0.12786 0.73797 0.11568 -0.50791 0.35704 0.47691 1.67400 -0.15022 -1.33970 0.31541 2.17959 1.50468 0.52595 -0.45553 -0.05546 0.00012 0.00643 -0.02241 -0.74339 0.01789 -0.03514 0.00885 0.06015 -0.09721 -0.01476 -0.00683 -0.12486 0.00223 -0.00117 -0.04403 0.01855 -0.00433 0.01924 -0.01482 -0.00549 0.02276 -0.01054 0.00032 0.00268 0.08663 0.00309 -0.02450 -0.00586 0.00239 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 0.1032 0.5307 -0.3518 0.6450 -163.5779 -181.3624 -164.8062 3.6272 4.3495 -1.9623 6.3376 -11.4469 5.1093 3.6272 4.3495 -1.9623 -217.5889 -117.6295 20.8068 -113.7248 41.7862 -35.8287 -21.9387 -1.9071 15.1700 -10.0237 -11459.2646 -8777.4965 -838.3046 441.3109 151.0192 48.2841 -48.8986 64.5285 -72.7546 -3296.9000 -2010.4779 -1461.3819 -10.4241 53.5581 67.3228 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.58779999999973 AuxInfo=1/0/N:14,15,22,19,20,21,23,24,13,18,10,5,9,16,7,6,17,12,25,8,11,1,2,4,3/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,17.3,18.3,19.3,20.3,21.3/rA:52BrClONCCCC3CCC3C3C3CCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6;s3s5;s4;s3s8;s7;s8;s6;s6;s11;s16;s2s10;s13s17;s12;s12;s17;s20;s21;s1s23s24;s5;s5;s6;s7;s7;s9;s9;s10;s10;s13;s14;s14;s14;s15;s15;s15;s16;s18;s18;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1317762 0.0741291 0.0564537 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 299 299 299 299 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21528 NPrTT= 106160 LenC2= 17839 LenP2D= 53173. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 313 RedAO= T EigKep= 5.13D-04 NBF= 313 NBsUse= 313 1.00D-06 EigRej= -1.00D+00 NBFU= 313 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 298 298 298 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 1 1 -1417.96378564430 -1418.10813337554 -0.144347731247 -1418.39558660140 -0.287453225861 -1418.39567228618 -0.000085684774 -1418.41568358297 -0.020011296790 -1418.41659561221 -0.000912029237 -1418.41661958635 -0.000023974147 -1418.41662906018 -0.000009473824 -1418.41662966076 -0.000000600588 -1418.41662974867 -0.000000087907 -1418.41662975552 -0.000000006846 -1418.41662975611 -0.000000000591 -1418.41662975606 0.000000000048 -1418.41662975617 -0.000000000107 -1418.41662976 14 1.405129700776e+03 -7.775472953457e+03 2.722135160823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 316317 IEndB= 316317 NGot= 939524096 MDV= 939322702 LenX= 939322702 LenY= 939224292 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 4.06022259e-02 2.08779410e-01 -1.38394784e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 35 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006641157 -0.025500609 -0.005541827 -0.011747995 0.042434901 0.006770408 0.014671647 -0.025962646 0.029114682 -0.004260399 -0.000801236 -0.007640749 -0.015432715 -0.006064418 -0.007835707 0.014372791 -0.016425352 0.005463321 0.015733608 -0.010108132 -0.003941236 0.008074740 -0.019395128 0.003885685 0.002512023 0.018176326 -0.004370394 0.005278999 0.009694974 -0.012498803 -0.012722703 0.007808385 -0.007365059 -0.006509074 0.025770922 0.008922611 -0.009380065 0.001540075 -0.003922764 0.000976791 0.001539363 -0.002301437 -0.001480101 0.001072668 0.002895486 -0.004815766 0.006890109 -0.002068883 -0.008111591 0.009139054 -0.000719028 0.012717814 -0.019283186 -0.006543328 -0.004561778 -0.010523379 -0.003777008 0.003698288 -0.003810622 -0.008675673 0.002713759 -0.011128425 0.006450883 -0.006860817 0.005778056 0.001079114 0.006326807 -0.002164708 -0.015945703 -0.003018355 -0.011430077 0.012609094 -0.003348645 0.011021928 0.002695339 0.000289088 0.002445290 0.013342475 0.006936310 -0.003950872 -0.001879774 0.002434771 0.007024290 0.002437697 -0.000064887 0.002137618 0.014131266 -0.001793432 0.008032420 -0.004640331 0.001128550 0.000307119 -0.006640769 0.001701550 0.012269466 -0.002256615 -0.006290938 -0.002670994 -0.000244965 0.001623667 0.005236590 0.012724941 0.001507614 -0.006714581 0.000076930 0.002652960 0.003383983 -0.004986001 0.004564258 -0.004818348 0.002052868 -0.005521773 -0.003023303 -0.003344307 -0.005603529 -0.003117867 -0.003262571 0.004728497 -0.004702521 0.001511184 -0.002509320 0.002593832 0.005139673 0.001298329 0.005767492 0.001946155 0.005049051 -0.004895867 0.001085887 -0.001834644 -0.003622378 -0.003070646 -0.006246795 0.000698220 -0.002759686 0.000111137 0.005032169 -0.003140808 -0.001921966 0.002428844 0.004826682 -0.001210625 0.005483229 -0.007011101 -0.005427311 -0.001317309 -0.002633852 0.000444141 0.006437408 0.001729354 0.002484496 -0.003337688 -0.004206177 0.000002381 -0.005375086 0.002333464 0.042434901 0.008731668 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1418.45908310768 -1418.45916299893 -0.000079891252 -1418.45916304970 -0.000000050773 -1418.45916312571 -0.000000076007 -1418.45916317805 -0.000000052344 -1418.45916317998 -0.000000001932 -1418.45916318007 -0.000000000089 -1418.45916318011 -0.000000000041 -1418.45916318 8 1.403288933151e+03 -7.636405895938e+03 2.653721867267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 316317 IEndB= 316317 NGot= 939524096 MDV= 939322702 LenX= 939322702 LenY= 939224292 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.688270 -18.789924 -14.016845 -9.970004 -9.960522 -9.958518 -9.958195 -9.948169 -9.946383 -9.937235 -9.932291 -9.929369 -9.928647 -9.926268 -9.922590 -9.911768 -9.902465 -9.898223 -9.897763 -9.896577 -9.892188 -9.890524 -9.876584 -9.876028 -9.166895 -6.992478 -6.979159 -6.978939 -0.965858 -0.865394 -0.807445 -0.775783 -0.771227 -0.756933 -0.725250 -0.710814 -0.700292 -0.696939 -0.676090 -0.666752 -0.653516 -0.621952 -0.607139 -0.605624 -0.579311 -0.572208 -0.552012 -0.542595 -0.529146 -0.527912 -0.501365 -0.478356 -0.462073 -0.460196 -0.447478 -0.436359 -0.434472 -0.427303 -0.420791 -0.414759 -0.401258 -0.396877 -0.394174 -0.382974 -0.379713 -0.377145 -0.373863 -0.372408 -0.369644 -0.360272 -0.358254 -0.352211 -0.347563 -0.341755 -0.335049 -0.332013 -0.330054 -0.325558 -0.323137 -0.317934 -0.311436 -0.308360 -0.298221 -0.288557 -0.279214 -0.275913 -0.266955 -0.264541 -0.258312 -0.256532 -0.254376 -0.246730 -0.223543 -0.209925 -0.189669 -0.186102 -0.059573 -0.057341 -0.050669 -0.031866 -0.029903 -0.017670 0.040887 0.042949 0.047792 0.053241 0.065839 0.067516 0.071090 0.081989 0.087373 0.092176 0.095268 0.098695 0.105446 0.110740 0.114659 0.117791 0.122141 0.123071 0.124133 0.133159 0.134299 0.140120 0.144268 0.147509 0.152630 0.153125 0.155967 0.158594 0.160884 0.166549 0.171054 0.174582 0.178782 0.180875 0.182853 0.188053 0.195547 0.198137 0.200219 0.201000 0.203190 0.205902 0.213975 0.220848 0.224967 0.235690 0.238388 0.239879 0.248083 0.252441 0.261554 0.269342 0.274528 0.275522 0.279751 0.286527 0.286940 0.289838 0.299631 0.302096 0.305296 0.305560 0.315480 0.321890 0.327383 0.329227 0.335937 0.340568 0.341975 0.343616 0.349262 0.354564 0.360262 0.367845 0.373847 0.375932 0.382099 0.388287 0.390997 0.393183 0.398505 0.399891 0.401781 0.406361 0.407414 0.412427 0.420330 0.423063 0.428845 0.430294 0.432235 0.441614 0.444307 0.448827 0.451395 0.461452 0.463958 0.476000 0.481027 0.489225 0.499469 0.507908 0.515059 0.520779 0.529259 0.531736 0.550431 0.561049 0.582390 0.590411 0.604157 0.616238 0.629647 0.636491 0.643522 0.656460 0.662889 0.680053 0.699867 0.704104 0.712985 0.718378 0.732060 0.737530 0.760903 0.763060 0.785422 0.809995 0.818275 0.864739 0.869790 0.878369 0.879942 0.896855 0.897864 0.915280 0.929799 0.934975 0.939416 0.951151 0.955547 0.959525 0.961055 0.974823 0.993338 1.002292 1.016804 1.028875 1.047235 1.057536 1.063260 1.066474 1.072159 1.077216 1.085015 1.093488 1.101850 1.116078 1.117737 1.127857 1.136869 1.142649 1.157382 1.166182 1.184027 1.189820 1.199330 1.221028 1.227526 1.253290 1.254083 1.280851 1.304127 1.342962 1.360290 1.384890 1.414400 1.416874 1.458795 1.490701 1.536374 1.810427 5.904330 5.906013 5.923625 7.437901 8.661520 22.293369 22.324540 22.473436 22.502949 22.510441 22.547486 22.552633 22.579282 22.587429 22.599037 22.608182 22.632188 22.633569 22.644948 22.647964 22.690645 22.692760 22.716169 22.726214 22.763823 22.810874 31.512207 41.569469 217.535238 137.017161 29.116064 22.049575 15.957458 15.957747 15.958045 15.955572 15.957439 15.958031 15.957232 15.955179 15.954926 15.954843 15.954789 15.954346 15.956195 15.954338 15.953272 15.958734 15.954426 15.954699 15.956012 15.957218 15.957249 21.398386 20.480039 20.497348 20.497647 2.516590 1.726728 1.380355 1.545596 2.238646 1.057740 1.440483 1.441472 1.678341 1.615381 1.521036 1.807386 1.708081 1.535417 1.648454 1.349405 1.663042 1.426855 1.468346 1.441993 1.382255 1.547721 1.341686 1.171401 1.274035 1.186196 1.256125 1.155959 1.212044 1.169241 1.294187 1.310027 1.301398 1.330835 1.198054 1.269633 1.173749 1.331661 1.033832 0.994121 1.211160 1.177436 1.247546 1.533216 1.049361 1.226607 1.324429 1.328083 1.104373 1.393181 1.349556 1.411194 1.164646 1.319803 1.682083 1.240482 0.877726 1.402763 1.452382 1.648378 0.757800 2.332030 2.293680 1.140036 1.096824 1.244927 1.708159 1.647131 1.387351 1.448212 1.428159 1.415001 2.475739 1.601678 0.302878 1.943580 0.567494 0.440820 1.044078 1.143797 1.173547 1.332249 1.176346 1.091768 1.252968 1.608189 1.281654 1.142082 1.174171 1.345020 1.746403 1.087652 1.154177 1.187583 1.162325 1.319890 1.354894 1.276046 1.151251 1.388220 1.157961 1.309491 1.105082 1.254311 1.351422 1.415010 1.263656 1.082697 1.029131 1.308513 1.071003 1.145610 1.119234 1.246712 1.213482 1.316300 1.277343 1.965098 1.296561 1.125423 1.269259 1.454205 1.436142 1.457367 1.351553 1.213198 1.333083 1.372031 1.378482 1.474534 1.397352 1.468438 1.469422 1.527549 1.459912 1.580746 1.423938 1.680367 1.281797 1.481459 1.592754 1.514654 1.669233 1.564703 1.567367 1.846984 1.232472 1.710828 1.870604 2.305528 2.069886 1.725848 2.067726 2.138261 2.231670 2.177113 2.144755 1.754761 1.844243 1.788810 1.906302 2.259708 2.004286 2.066517 1.875574 1.799917 1.996243 2.534401 1.618970 2.149119 1.811675 1.750197 1.883953 2.200441 1.828215 1.984998 1.933408 1.843146 1.787128 1.734752 1.987667 2.174070 2.468277 1.976441 3.369495 2.787971 2.983897 2.843040 2.387641 2.078565 2.227331 2.344706 2.528044 2.099430 2.762847 2.490941 2.397719 2.246371 2.346348 2.257387 2.499232 2.500844 2.800098 2.876792 2.917847 2.842632 2.909395 3.125746 2.928419 2.921683 3.030813 2.934321 2.954520 2.883672 2.951032 2.852823 3.176687 2.967130 2.971155 2.890928 2.963026 2.882615 2.790825 2.778488 2.644117 2.643231 2.809093 2.641234 2.630199 2.777477 2.696919 2.853892 2.574534 2.810045 2.571346 2.757872 2.676884 2.557309 2.791767 2.807922 2.712630 2.894674 2.798365 2.612646 2.787587 3.057005 2.668748 2.788206 2.847983 2.878798 2.900360 3.009752 2.921484 3.298011 3.530446 5.379862 16.521606 16.529951 16.561353 3.353152 34.757681 57.403662 57.409144 57.407016 57.405329 57.405706 57.412281 57.407481 57.385432 57.405312 57.407616 57.395600 57.396009 57.387641 57.389292 57.387607 57.397308 57.384961 57.400258 57.395815 57.382361 57.385391 80.071928 105.841776 561.712859 1.403288933151D+03 PT23010.900S 2017-04-29T23:17:06.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.21224 0.79194 1.33473 0.98540 1.35661 0.52137 0.19520 0.51601 0.02189 0.01122 0.02660 0.74381 1.22407 0.97370 1.01189 1.08059 0.91959 1.80233 1.78421 1.80231 0.22755 0.22870 0.22755 0.91603 0.68919 0.91580 0.95278 0.56041 0.95356 1.13214 0.85959 0.92830 0.89110 1.06334 1.24696 1.18437 0.22665 0.36278 0.38424 1.15937 0.83084 0.83293 0.74988 0.90597 0.91196 1.21039 0.04092 0.05144 0.35840 1.17424 0.81407 0.73296 0.62368 0.84396 0.91930 0.90760 0.03567 0.16509 0.16522 1.17424 0.81407 0.72134 0.59549 0.90582 0.87590 0.87215 0.15926 0.06451 0.06024 1.17422 0.81406 0.72744 0.70388 0.83249 0.90939 0.94181 0.07116 0.11592 0.24649 1.17430 0.81383 0.75389 0.39103 0.90050 0.91556 0.81394 -0.10137 -0.22037 0.13063 1.17433 0.81407 0.74522 0.62389 0.84042 0.86782 0.91283 0.06393 0.12917 0.16788 1.17427 0.81416 0.73472 0.59648 0.93340 0.80133 0.93116 0.11774 0.01328 0.15533 1.17433 0.81378 0.76883 0.30487 0.80651 0.96451 0.80996 0.08455 -0.05137 0.16552 1.17432 0.81388 0.75665 0.36095 0.79952 0.90980 0.90840 0.17511 -0.17900 -0.21435 1.17433 0.81395 0.75251 0.52586 0.89354 0.94380 0.80155 0.07753 0.20849 0.20327 1.17425 0.81428 0.72797 0.68289 0.91717 0.90829 0.88868 0.21499 0.21875 0.16121 1.17425 0.81429 0.72799 0.68185 0.91530 0.89708 0.90159 0.20105 0.19900 0.19636 1.17427 0.81392 0.74600 0.55001 0.89870 0.93355 0.83028 0.12852 0.23794 0.24119 1.17436 0.81397 0.75837 0.35607 0.88666 0.92102 0.79646 -0.13572 -0.19596 0.12359 1.17430 0.81408 0.72826 0.79893 0.95264 0.74137 0.96125 0.22118 0.05773 0.24627 1.17433 0.81400 0.74800 0.55433 0.90797 0.92056 0.81351 0.23364 0.06149 0.24185 1.17435 0.81398 0.75489 0.53063 0.79203 0.92999 0.91412 0.20545 0.14812 0.14243 1.17434 0.81396 0.75446 0.52554 0.79488 0.92075 0.92410 0.23369 0.03718 0.21648 1.17415 0.81428 0.72562 0.71557 0.91277 0.91271 0.93012 0.20411 0.20226 0.22830 1.17436 0.81404 0.75513 0.50742 0.80074 0.91207 0.92068 0.21280 -0.07217 0.15250 1.17435 0.81403 0.75427 0.50859 0.79198 0.93964 0.90208 0.16977 0.08855 0.05115 1.17443 0.81400 0.74626 0.66474 0.83851 0.80235 0.93311 0.23672 -0.05288 0.09395 0.51783 0.28687 0.51802 0.21812 0.51914 0.24040 0.51888 0.27445 0.52293 0.26340 0.51652 0.26156 0.52825 0.25704 0.52069 0.23594 0.51690 0.27873 0.52129 0.23496 0.51514 0.26185 0.51543 0.26657 0.51631 0.27282 0.51634 0.27427 0.51574 0.27081 0.51464 0.25444 0.51895 0.24038 0.51987 0.20057 0.51179 0.21057 0.52122 0.24213 0.51880 0.23248 0.51981 0.21777 0.51243 0.25264 0.51423 0.26073 0.51435 0.26110 0.51675 0.23291 0.51685 0.23131 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Br Cl O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.026786 -0.014070 -0.279456 -0.052120 -0.381810 -0.243026 -0.536865 0.428053 -0.339560 -0.271860 0.158502 0.494706 -0.394825 -0.708486 -0.708776 -0.554383 0.501195 -0.696007 -0.469668 -0.405975 -0.395390 -0.819897 -0.177568 -0.194405 -0.251205 0.195298 0.263861 0.240460 0.206663 0.213670 0.221918 0.214713 0.243364 0.204372 0.243751 0.223016 0.218000 0.210867 0.209396 0.213458 0.230925 0.240671 0.279565 0.277642 0.236649 0.248723 0.262424 0.234927 0.225038 0.224553 0.250349 0.251838 0.00000 -9.95852 -9.95820 -9.94817 -9.94638 -9.93723 -9.93229 -9.92937 -9.92865 -9.92627 -9.92259 -9.91177 -9.90246 -9.89822 -9.89776 -9.89658 -9.89219 -9.89052 -9.87658 -9.87603 -9.16690 -6.99248 -6.97916 -6.97894 -0.96586 -0.86539 -0.80744 -0.77578 -0.77123 -0.75693 -0.72525 -0.71081 -0.70029 -0.69694 -0.67609 -0.66675 -0.65352 -0.62195 -0.60714 -0.60562 -0.57931 -0.57221 -0.55201 -0.54259 -0.52915 -0.52791 -0.50137 -0.47836 -0.46207 -0.46020 -0.44748 -0.43636 -0.43447 -0.42730 -0.42079 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0.38210 0.38829 0.39100 0.39318 0.39851 0.39989 0.40178 0.40636 0.40741 0.41243 0.42033 0.42306 0.42885 0.43029 0.43224 0.44161 0.44431 0.44883 0.45139 0.46145 0.46396 0.47600 0.48103 0.48923 0.49947 0.50791 0.51506 0.52078 0.52926 0.53174 0.55043 0.56105 0.58239 0.59041 0.60416 0.61624 0.62965 0.63649 0.64352 0.65646 0.66289 0.68005 0.69987 0.70410 0.71299 0.71838 0.73206 0.73753 0.76090 0.76306 0.78542 0.80999 0.81828 0.86474 0.86979 0.87837 0.87994 0.89686 0.89786 0.91528 0.92980 0.93497 0.93942 0.95115 0.95555 0.95953 0.96105 0.97482 0.99334 1.00229 1.01680 1.02888 1.04723 1.05754 1.06326 1.06647 1.07216 1.07722 1.08501 1.09349 1.10185 1.11608 1.11774 1.12786 1.13687 1.14265 1.15738 1.16618 1.18403 1.18982 1.19933 1.22103 1.22753 1.25329 1.25408 1.28085 1.30413 1.34296 1.36029 1.38489 1.41440 1.41687 1.45880 1.49070 1.53637 1.81043 5.90433 5.90601 5.92363 7.43790 8.66152 22.29337 22.32454 22.47344 22.50295 22.51044 22.54749 22.55263 22.57928 22.58743 22.59904 22.60818 22.63219 22.63357 22.64495 22.64796 22.69065 22.69276 22.71617 22.72621 22.76382 22.81087 31.51221 41.56947 217.53524 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.68827 -18.78992 -14.01684 -9.97000 -9.96052 -9.95852 -9.95820 -9.94817 -9.94638 -9.93723 -9.93229 -9.92937 -9.92865 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5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.21416 0.78308 1.32073 1.21487 1.12375 0.51618 0.42283 0.33636 0.02265 0.01904 0.01728 0.74383 1.22405 0.97391 1.01246 1.07995 0.92938 1.80241 1.78672 1.79832 0.22785 0.22906 0.22817 0.91347 0.71381 0.86132 0.97101 0.67941 0.89780 1.13230 0.85939 0.94031 0.91076 1.03045 1.17712 1.22797 0.23278 0.35363 0.41878 1.15929 0.83106 0.81797 0.74098 0.90361 0.90951 1.22021 0.05215 0.06615 0.43348 1.17431 0.81414 0.73084 0.66332 0.85379 0.86251 0.92234 0.06513 0.14423 0.18832 1.17430 0.81411 0.72045 0.60755 0.91693 0.85560 0.85259 0.16717 0.04664 0.06889 1.17431 0.81413 0.72971 0.69119 0.79906 0.93175 0.91237 0.08026 0.20480 0.18779 1.17437 0.81390 0.75000 0.43578 0.88674 0.85065 0.85431 -0.13586 -0.04324 0.02736 1.17442 0.81408 0.74802 0.62071 0.82236 0.82615 0.93383 0.05591 0.12027 0.16765 1.17434 0.81423 0.73572 0.61570 0.95638 0.79608 0.88233 0.20169 0.00975 0.13773 1.17445 0.81380 0.77036 0.35672 0.76940 0.90578 0.85593 0.01605 0.04872 0.11372 1.17441 0.81398 0.75697 0.39313 0.83152 0.85001 0.90042 0.04282 -0.03841 -0.20659 1.17438 0.81399 0.75181 0.53975 0.89649 0.86762 0.85147 0.11157 0.22119 0.15239 1.17428 0.81432 0.72692 0.68937 0.91861 0.86151 0.91527 0.23378 0.14266 0.21963 1.17428 0.81432 0.72671 0.69020 0.89257 0.92103 0.88242 0.17982 0.24660 0.17057 1.17428 0.81400 0.74052 0.57274 0.90681 0.87821 0.86290 0.11618 0.24852 0.19523 1.17442 0.81399 0.75557 0.40522 0.88424 0.85051 0.83544 -0.17270 -0.02839 0.00815 1.17453 0.81403 0.74060 0.76243 0.96773 0.71284 0.88620 0.28561 0.07711 0.15921 1.17436 0.81405 0.74740 0.55824 0.90256 0.85911 0.85936 0.20588 0.15278 0.20225 1.17439 0.81399 0.75342 0.55274 0.84193 0.86644 0.90371 0.22261 0.21478 0.01530 1.17439 0.81405 0.75211 0.56065 0.82981 0.85353 0.92881 0.18394 0.13024 0.21672 1.17420 0.81430 0.72313 0.73257 0.92694 0.90829 0.89430 0.24785 0.20933 0.18668 1.17439 0.81407 0.75525 0.52418 0.82388 0.84450 0.94584 0.11239 0.03042 0.15601 1.17439 0.81409 0.75556 0.52082 0.84409 0.87833 0.89106 0.20090 0.18388 -0.09107 1.17455 0.81401 0.74960 0.66852 0.85457 0.83008 0.83449 0.16963 0.10911 0.01646 0.51163 0.26372 0.51338 0.24047 0.51536 0.23487 0.51295 0.26902 0.51317 0.25374 0.51384 0.26097 0.51542 0.27925 0.51411 0.25084 0.51228 0.25415 0.51698 0.25418 0.51095 0.26096 0.51134 0.27917 0.51181 0.28016 0.51204 0.28098 0.51127 0.27863 0.51099 0.26281 0.51737 0.23763 0.51200 0.22283 0.51057 0.22177 0.51688 0.25461 0.51160 0.23131 0.51476 0.24367 0.50836 0.26425 0.51137 0.26321 0.50823 0.26340 0.51242 0.23665 0.51234 0.23569 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Br Cl O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.009055 -0.072926 -0.283484 -0.134405 -0.418918 -0.224208 -0.525365 0.385986 -0.283392 -0.323951 0.175075 0.481736 -0.380646 -0.696350 -0.698517 -0.509403 0.473539 -0.580296 -0.476004 -0.359310 -0.444242 -0.817591 -0.180933 -0.172053 -0.221016 0.224645 0.246147 0.249771 0.218025 0.233090 0.225182 0.205323 0.235052 0.233571 0.228847 0.228094 0.209491 0.208027 0.206979 0.210100 0.226197 0.245001 0.265173 0.267663 0.228512 0.257087 0.241577 0.227386 0.225419 0.228367 0.250929 0.251964 0.00000 1.86736210e-01 -6.09227057e-02 3.54075881e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4746 -0.1549 0.9000 1.0292 -166.1167 -185.6799 -166.9293 0.7318 14.6583 -11.9519 6.7919 -12.7713 5.9793 0.7318 14.6583 -11.9519 -232.8562 -220.0948 153.5828 -93.9702 -39.4269 92.2971 -85.2903 -17.7604 27.1529 -10.2952 -12673.7856 -7060.7316 -3518.8111 -478.4631 1531.5216 -736.4892 -807.7325 1099.3338 -613.1899 -3098.2652 -2802.7847 -1657.3643 -289.6589 301.6603 -179.3683 0 -1418.4591632 8.474E-9 5.587E-6 5.0496228,-9.4951194,4.4454966,0.5440767,10.8981219,-8.8859138 C01 [X(C21H27Br1Cl1N1O1)] 0.1867362 -0.0609227 0.3540759 @ -0.000001827 0.000000840 -0.000002349 -0.000003993 0.000012881 0.000002200 -0.000008046 0.000008367 -0.000013186 0.000004216 -0.000002503 -0.000012131 -0.000002376 -0.000002819 0.000002413 0.000005904 -0.000006571 -0.000004413 0.000003212 -0.000001935 -0.000002473 0.000006954 0.000004526 0.000002940 -0.000004004 -0.000007628 0.000002265 -0.000002253 0.000015164 0.000006877 0.000009022 -0.000006507 0.000019803 0.000000367 0.000001006 0.000005447 -0.000002549 -0.000004232 -0.000005088 -0.000001728 0.000001997 0.000006597 0.000001216 0.000003803 0.000008037 -0.000017250 -0.000005848 -0.000012882 0.000010669 0.000009377 0.000005252 0.000000399 -0.000020968 -0.000011862 -0.000007909 -0.000010768 0.000010447 0.000001192 0.000000231 -0.000008903 -0.000004661 0.000004271 -0.000000874 -0.000020208 -0.000001947 0.000003148 -0.000005852 0.000005075 -0.000000640 0.000000385 0.000001027 -0.000007016 0.000002872 -0.000002712 0.000001830 0.000000146 0.000000983 -0.000000734 0.000001806 0.000002876 -0.000000173 0.000003875 -0.000000408 -0.000000603 0.000001546 0.000003517 -0.000001878 -0.000003267 0.000003175 -0.000004847 -0.000000966 -0.000000096 -0.000001044 -0.000000156 0.000000841 -0.000001428 0.000001746 -0.000001944 -0.000002895 0.000001589 0.000001371 -0.000004127 0.000002664 -0.000002950 0.000005948 0.000001383 -0.000000744 0.000002286 0.000001339 0.000000340 0.000004073 0.000002392 -0.000002166 0.000003337 0.000002202 -0.000001170 0.000001045 0.000003426 0.000000137 0.000003370 0.000002067 -0.000000146 0.000002274 0.000003562 0.000001308 0.000005103 -0.000000887 0.000002238 -0.000001596 -0.000001999 0.000003970 -0.000000998 0.000000781 0.000001628 0.000004288 -0.000002625 0.000000454 -0.000001301 0.000001192 0.000002055 -0.000002513 0.000003144 0.000000368 -0.000002967 0.000007364 -0.000009894 0.000005215 0.000004729 -0.000001103 -0.000001438 -0.000001171 -0.000000722 -0.000002216 0.000000365 0.000001955 -0.000001620 397.58779999999973 AuxInfo=1/0/N:14,15,22,19,20,21,23,24,13,18,10,5,9,16,7,6,17,12,25,8,11,1,2,4,3/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,17.3,18.3,19.3,20.3,21.3/rA:52BrClONCCCC3CCC3C3C3CCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6;s3s5;s4;s3s8;s7;s8;s6;s6;s11;s16;s2s10;s13s17;s12;s12;s17;s20;s21;s1s23s24;s5;s5;s6;s7;s7;s9;s9;s10;s10;s13;s14;s14;s14;s15;s15;s15;s16;s18;s18;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000028083 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H27BrClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 397.58779999999973 0 1 AuxInfo=1/0/N:14,15,22,19,20,21,23,24,13,18,10,5,9,16,7,6,17,12,25,8,11,1,2,4,3/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,17.3,18.3,19.3,20.3,21.3/rA:52BrClONCCCC3CCC3C3C3CCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6;s3s5;s4;s3s8;s7;s8;s6;s6;s11;s16;s2s10;s13s17;s12;s12;s17;s20;s21;s1s23s24;s5;s5;s6;s7;s7;s9;s9;s10;s10;s13;s14;s14;s14;s15;s15;s15;s16;s18;s18;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31608.inp" -scrdir="/scratch/" chk=000028083-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000028083 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 79 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000046 0.063048 0.023903 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.562547e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2160.9359728469 313 715 313 96 96 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C21H27BrClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.58779999999973 AuxInfo=1/0/N:14,15,22,19,20,21,23,24,13,18,10,5,9,16,7,6,17,12,25,8,11,1,2,4,3/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.3,17.3,18.3,19.3,20.3,21.3/rA:52BrClONCCCC3CCC3C3C3CCC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6;s3s5;s4;s3s8;s7;s8;s6;s6;s11;s16;s2s10;s13s17;s12;s12;s17;s20;s21;s1s23s24;s5;s5;s6;s7;s7;s9;s9;s10;s10;s13;s14;s14;s14;s15;s15;s15;s16;s18;s18;s19;s20;s21;s22;s22;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1317762 0.0741291 0.0564537 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21528 NPrTT= 106160 LenC2= 17839 LenP2D= 53173. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 313 RedAO= T EigKep= 5.13D-04 NBF= 313 NBsUse= 313 1.00D-06 EigRej= -1.00D+00 NBFU= 313 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 298 298 298 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 1 1 -1418.04349187652 -1418.16564965922 -0.122157782696 -1418.43053919815 -0.264889538936 -1418.43511916905 -0.004579970898 -1418.45768745024 -0.022568281192 -1418.45904143446 -0.001353984213 -1418.45908688771 -0.000045453251 -1418.45910357704 -0.000016689328 -1418.45910492593 -0.000001348889 -1418.45910502424 -0.000000098314 -1418.45910503781 -0.000000013570 -1418.45910503873 -0.000000000919 -1418.45910503878 -0.000000000049 -1418.45910503886 -0.000000000080 -1418.45910504 14 1.403289262736e+03 -7.636406367504e+03 2.653722026882e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 316837 IEndB= 316837 NGot= 939524096 MDV= 939322182 LenX= 939322182 LenY= 939223772 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523259 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 158 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 4.29D+02 9.06D+00. AX will form 158 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 1.10D+02 1.63D+00. 156 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 4.13D-01 7.30D-02. 156 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 2.18D-04 2.54D-03. 92 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 3.04D-08 3.89D-05. 4 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 2.10D-12 1.63D-07. 3 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 1.12D-15 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 725 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.551 22.928 278.483 10.821 -1.599 258.992 403.233 35.035 452.983 30.929 -8.300 482.587 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8568.800S 2017-04-29T23:53:02.000+02:00 -100.68826 -18.78992 -14.01684 -9.97000 -9.96052 -9.95851 -9.95820 -9.94817 -9.94638 -9.93723 -9.93229 -9.92936 -9.92864 -9.92626 -9.92259 -9.91177 -9.90246 -9.89822 -9.89776 -9.89657 -9.89218 -9.89053 -9.87658 -9.87603 -9.16689 -6.99247 -6.97915 -6.97893 -0.96586 -0.86539 -0.80744 -0.77577 -0.77122 -0.75694 -0.72525 -0.71081 -0.70029 -0.69694 -0.67609 -0.66675 -0.65352 -0.62195 -0.60714 -0.60563 -0.57931 -0.57221 -0.55201 -0.54260 -0.52914 -0.52791 -0.50136 -0.47835 -0.46207 -0.46019 -0.44748 -0.43636 -0.43447 -0.42730 -0.42079 -0.41475 -0.40126 -0.39688 -0.39417 -0.38298 -0.37972 -0.37715 -0.37386 -0.37241 -0.36965 -0.36027 -0.35826 -0.35221 -0.34757 -0.34176 -0.33505 -0.33201 -0.33006 -0.32556 -0.32314 -0.31794 -0.31144 -0.30836 -0.29822 -0.28856 -0.27922 -0.27591 -0.26696 -0.26454 -0.25832 -0.25653 -0.25437 -0.24672 -0.22354 -0.20993 -0.18967 -0.18610 -0.05957 -0.05734 -0.05067 -0.03187 -0.02991 -0.01767 0.04090 0.04296 0.04786 0.05327 0.06584 0.06752 0.07109 0.08200 0.08737 0.09218 0.09528 0.09869 0.10545 0.11074 0.11466 0.11780 0.12214 0.12307 0.12413 0.13316 0.13430 0.14012 0.14427 0.14751 0.15263 0.15312 0.15596 0.15860 0.16089 0.16655 0.17106 0.17457 0.17878 0.18087 0.18284 0.18805 0.19554 0.19813 0.20022 0.20100 0.20317 0.20589 0.21397 0.22085 0.22496 0.23568 0.23839 0.23987 0.24806 0.25243 0.26154 0.26930 0.27454 0.27549 0.27975 0.28651 0.28692 0.28983 0.29964 0.30210 0.30527 0.30557 0.31549 0.32188 0.32737 0.32924 0.33595 0.34057 0.34198 0.34361 0.34926 0.35458 0.36025 0.36784 0.37383 0.37594 0.38210 0.38829 0.39100 0.39320 0.39850 0.39990 0.40178 0.40636 0.40744 0.41243 0.42034 0.42308 0.42884 0.43031 0.43223 0.44159 0.44432 0.44882 0.45142 0.46146 0.46397 0.47602 0.48105 0.48920 0.49948 0.50791 0.51505 0.52078 0.52927 0.53177 0.55044 0.56105 0.58240 0.59041 0.60416 0.61626 0.62965 0.63651 0.64353 0.65648 0.66290 0.68005 0.69986 0.70409 0.71300 0.71837 0.73203 0.73752 0.76096 0.76304 0.78541 0.81000 0.81828 0.86473 0.86979 0.87836 0.87996 0.89686 0.89786 0.91528 0.92980 0.93498 0.93942 0.95116 0.95554 0.95953 0.96106 0.97482 0.99333 1.00228 1.01681 1.02889 1.04724 1.05754 1.06326 1.06647 1.07218 1.07721 1.08500 1.09350 1.10185 1.11606 1.11773 1.12786 1.13687 1.14264 1.15737 1.16618 1.18402 1.18978 1.19931 1.22098 1.22753 1.25329 1.25406 1.28085 1.30412 1.34296 1.36029 1.38488 1.41439 1.41687 1.45878 1.49069 1.53635 1.81040 5.90436 5.90600 5.92363 7.43788 8.66153 22.29337 22.32454 22.47343 22.50295 22.51045 22.54749 22.55264 22.57928 22.58743 22.59904 22.60818 22.63219 22.63357 22.64494 22.64796 22.69065 22.69277 22.71617 22.72621 22.76383 22.81087 31.51221 41.56947 217.53525 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Br Cl O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.009045 -0.072948 -0.283409 -0.134387 -0.419035 -0.224248 -0.525385 0.386098 -0.283274 -0.323839 0.174819 0.481759 -0.380747 -0.696400 -0.698557 -0.509109 0.473533 -0.580331 -0.476037 -0.359412 -0.444210 -0.817654 -0.180922 -0.172015 -0.221023 0.224636 0.246164 0.249801 0.218052 0.233098 0.225174 0.205340 0.235031 0.233547 0.228865 0.228105 0.209497 0.208025 0.206971 0.210106 0.226189 0.245015 0.265156 0.267656 0.228486 0.257149 0.241566 0.227399 0.225428 0.228379 0.250918 0.251936 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br Cl O N C C C C C C C C C C C C C C C C C C C C C 0.009045 -0.072948 -0.283409 -0.134387 0.051765 0.025553 -0.074235 0.386098 0.147240 0.144739 0.174819 0.481759 -0.151882 -0.050773 -0.055292 -0.264094 0.473533 -0.047519 -0.247550 -0.102263 -0.202644 -0.136448 0.069996 0.079921 -0.221023 0.00000 -7.83507368e-02 1.10301274e-01 -3.81599459e-01 2.63550562e+02 2.29283971e+01 2.78483096e+02 1.08212919e+01 -1.59931328e+00 2.58991939e+02 -22.6216 -7.9178 -2.3258 -0.0013 -0.0013 -0.0004 1.6304 8.8346 11.0106 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.4622 8.5120 10.8851 22.0304 24.2367 28.6549 32.7444 49.0885 56.2707 77.0686 82.3897 88.7139 124.7842 136.1615 155.9790 163.9867 194.5848 203.1790 204.9866 216.4465 222.8572 225.8240 245.0196 255.3485 260.7344 285.1644 313.0408 335.5048 352.2526 388.6414 392.3223 407.1071 411.5750 434.6272 470.6327 482.0349 487.1934 517.2885 571.0575 579.9356 596.2324 623.9008 635.0637 667.1432 691.9204 707.8413 731.0820 747.4452 772.9612 796.1556 812.7199 823.7667 826.2119 839.6862 853.2129 862.1292 884.7663 918.0294 920.7095 948.0231 949.1549 954.9880 975.8484 987.0796 991.9180 996.3441 1001.2969 1011.8616 1044.3680 1046.5078 1057.8434 1058.8222 1068.5220 1088.5654 1096.0669 1107.2152 1108.0661 1114.1198 1148.0411 1157.9073 1166.0774 1179.0991 1192.7124 1208.5732 1213.3923 1236.5217 1253.2775 1254.6706 1259.5735 1281.3841 1281.7989 1292.8995 1300.5771 1321.5303 1325.3313 1339.7459 1352.0576 1362.2484 1375.2736 1380.0252 1387.6522 1391.7868 1394.1571 1397.8655 1400.7564 1405.2700 1451.7820 1463.8756 1465.9783 1467.5799 1468.7846 1471.0665 1472.8818 1475.6575 1477.9018 1478.5358 1482.6547 1487.2227 1504.9896 1582.8657 1588.7221 1597.9536 1616.9947 2877.3819 2927.4653 2943.3823 2949.2788 2970.8282 2973.8201 2974.6076 2995.6639 3016.3819 3029.8462 3051.0976 3054.9924 3060.2338 3062.5506 3066.1242 3072.7211 3075.0899 3080.8554 3085.1147 3116.7581 3124.9884 3139.3319 3141.4637 3144.1017 3146.5431 3166.9512 3170.1120 2.6461 4.6898 6.9371 6.7668 8.3353 1.1042 3.7232 5.5212 4.6064 4.7134 2.5564 3.4628 3.9717 5.2705 2.2152 3.3021 5.3848 1.4121 3.3028 3.2348 2.0513 2.0097 2.0071 2.7349 4.2234 3.1330 3.4634 3.7769 3.0495 3.0212 3.2608 2.9865 3.0044 3.5856 3.8111 3.4088 3.3576 3.3152 3.3804 6.3806 3.4014 6.8913 5.4685 5.9372 3.6961 3.6915 5.1330 3.3280 1.1719 2.5758 1.2683 1.3191 1.6988 1.2632 3.1292 1.5487 2.6212 1.1862 3.7404 1.4027 1.4170 1.3949 1.5216 1.7552 2.5097 3.4373 1.6253 2.2502 2.3758 1.5469 1.6970 2.5164 2.8793 2.5507 2.4174 1.4012 1.6012 2.6922 1.7368 2.0042 1.5140 1.1219 1.2752 2.5191 1.5862 1.3706 1.4847 2.6868 1.6732 1.5975 1.1659 1.2307 1.3026 1.5945 1.3216 1.4430 2.0092 1.3444 1.1962 3.5422 2.1422 1.7720 1.3027 1.4587 1.7927 2.7295 1.0971 1.3527 1.0446 1.0521 1.1183 1.0465 1.5410 1.1068 1.1160 1.0631 1.1364 1.0880 2.4375 7.3026 6.1448 6.1652 6.6626 1.0702 1.0692 1.0686 1.0577 1.0349 1.0354 1.0372 1.0880 1.1026 1.0856 1.0977 1.0872 1.0634 1.1000 1.0939 1.0983 1.1003 1.0988 1.0982 1.0869 1.0899 1.0922 1.0886 1.0943 1.1117 1.0952 1.0960 0.0008 0.0002 0.0005 0.0019 0.0029 0.0005 0.0024 0.0078 0.0086 0.0165 0.0102 0.0161 0.0364 0.0576 0.0318 0.0523 0.1201 0.0343 0.0818 0.0893 0.0600 0.0604 0.0710 0.1051 0.1692 0.1501 0.2000 0.2505 0.2229 0.2689 0.2957 0.2916 0.2999 0.3991 0.4973 0.4667 0.4695 0.5227 0.6495 1.2644 0.7124 1.5804 1.2994 1.5569 1.0426 1.0898 1.6164 1.0955 0.4125 0.9620 0.4936 0.5274 0.6833 0.5247 1.3421 0.6782 1.2090 0.5890 1.8682 0.7428 0.7521 0.7495 0.8537 1.0076 1.4549 2.0104 0.9601 1.3574 1.5268 0.9982 1.1189 1.6621 1.9369 1.7808 1.7111 1.0121 1.1583 1.9689 1.3487 1.5832 1.2129 0.9190 1.0688 2.1679 1.3760 1.2347 1.3740 2.4920 1.5640 1.5455 1.1286 1.2121 1.2982 1.6407 1.3678 1.5261 2.1640 1.4699 1.3330 3.9747 2.4304 2.0223 1.4918 1.6794 2.0725 3.1758 1.3624 1.7079 1.3227 1.3351 1.4214 1.3344 1.9696 1.4200 1.4362 1.3692 1.4718 1.4179 3.2528 10.7799 9.1380 9.2752 10.2639 5.2207 5.3986 5.4545 5.4206 5.3813 5.3952 5.4070 5.7525 5.9109 5.8717 6.0208 5.9782 5.8675 6.0786 6.0588 6.1095 6.1303 6.1449 6.1583 6.2209 6.2707 6.3418 6.3296 6.3736 6.4851 6.4718 6.4897 0.0055 0.0766 0.0482 0.6815 0.7508 0.3158 0.0525 0.3606 0.4114 0.0214 1.8964 1.4956 1.7766 0.7389 2.3522 2.1908 3.0583 0.3174 3.5479 0.2536 0.7652 1.3012 1.6262 0.7145 1.1597 0.2089 2.7663 4.0618 2.2924 9.1169 0.6279 0.5728 1.9771 3.1679 10.9125 23.3387 4.9605 2.2899 3.9214 6.1730 9.1433 0.3938 32.7900 85.9908 0.0628 2.1562 10.0934 0.8934 12.9919 20.5874 20.9386 27.6601 50.3733 4.9580 13.5831 5.6625 1.1613 2.3096 7.1378 5.7594 0.3071 0.2056 4.1732 17.1964 51.3812 71.0270 2.3767 60.5825 19.1905 14.2170 42.0751 23.4842 37.3014 10.1352 64.1572 6.9405 25.6292 2.1689 10.9588 70.5408 0.7891 2.3574 8.5230 0.7107 9.5924 29.5391 9.2312 143.9249 3.9923 22.1148 8.4592 8.9806 8.9430 14.5438 2.4701 2.3768 16.4803 0.7627 16.1036 4.1472 2.1512 5.2790 19.3356 3.4500 23.2919 44.1680 5.3904 55.3525 1.4516 4.5616 18.2825 14.5920 29.3555 34.3175 21.5824 6.6572 3.7570 20.3384 55.9346 1.7868 31.4488 10.6874 38.0829 72.0429 42.1972 56.9487 54.3710 32.6717 62.7062 22.0032 18.9540 30.3970 0.1849 21.5533 13.7383 18.7325 0.2859 34.7660 95.9702 25.0628 42.5831 23.0526 14.9575 9.8206 41.8725 3.6632 4.3257 18.6256 9.3873 0.8078 35 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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