Gaussian 09 GINC-KIMIK2028 CBGUSER 000129850 EM64L-G09RevD.01 5-Jul-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 348.28729999999973 0 1 AuxInfo=1/0/N:21,19,15,18,14,16,12,22,11,20,25,8,6,9,17,24,13,26,23,10,7,3,2,4,5,1/CRV:15.3,16.3,18.3,19.3,22.1,25.1/rA:56SOO1OO1CCCCCCCCCCCC3CCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s9;s7;s9s11;s2s7;s6;s8;s13s14;s10;s15s17;s7;s10;s10;s20;s1s17;s3s22s23;s1;s4s5s25;s6;s8;s9;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s22;s22;s2;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-552.inp" -scrdir="/scratch/" chk=000129850.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 000129850 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 32 16 16 16 16 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 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 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 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 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 R54 R55 R56 R57 R58 R59 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 25 25 25 23 25 13 53 24 26 56 26 7 8 14 27 11 13 19 9 15 28 10 12 29 17 20 21 12 30 31 32 33 16 34 16 35 36 18 37 38 39 40 18 23 41 42 43 44 45 22 46 47 48 49 50 24 51 52 24 26 54 55 1.737 1.8061 1.4259 0.9724 1.2304 1.3571 0.9809 1.2244 1.5443 1.5446 1.5384 1.1005 1.5466 1.5473 1.5381 1.5597 1.5398 1.0977 1.5768 1.5413 1.0987 1.5475 1.5534 1.5524 1.53 1.0974 1.0976 1.0947 1.0942 1.5304 1.0956 1.5329 1.0947 1.0957 1.5287 1.0969 1.0963 1.0952 1.0961 1.519 1.3525 1.0949 1.0933 1.0941 1.0955 1.0957 1.5121 1.094 1.1006 1.097 1.0925 1.096 1.5055 1.0939 1.0957 1.4991 1.5016 1.0933 1.0939 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 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 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 23 13 26 7 7 7 8 8 14 6 6 6 11 11 13 6 6 6 9 9 15 8 8 8 10 10 12 9 9 9 17 17 20 7 7 7 12 12 30 9 9 9 11 11 32 2 2 2 7 7 16 6 6 6 16 16 35 8 8 8 18 18 37 13 13 13 14 14 39 10 10 18 15 15 15 17 17 41 7 7 7 43 43 44 10 10 10 22 22 46 10 10 10 48 48 49 20 20 20 24 24 51 1 1 17 3 3 22 1 1 1 26 26 54 4 4 5 1 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 25 53 56 8 14 27 14 27 27 11 13 19 13 19 19 9 15 28 15 28 28 10 12 29 12 29 29 17 20 21 20 21 21 12 30 31 30 31 31 11 32 33 32 33 33 7 16 34 16 34 34 16 35 36 35 36 36 18 37 38 37 38 38 14 39 40 39 40 40 18 23 23 17 41 42 41 42 42 43 44 45 44 45 45 22 46 47 46 47 47 48 49 50 49 50 50 24 51 52 51 52 52 17 24 24 22 23 23 26 54 55 54 55 55 5 25 25 99.3606 107.4895 111.9072 113.8573 104.1967 108.574 115.6705 107.4465 106.7247 110.9491 102.0471 111.6621 110.0805 110.0023 111.8858 113.2187 111.2837 105.6553 112.0847 107.6046 106.4781 112.0132 109.4461 107.3116 114.2885 106.7577 106.6129 106.3752 112.8701 111.733 110.503 110.7331 104.7139 113.676 110.6552 109.7234 107.8049 109.0612 105.5842 111.9479 110.6823 110.5348 109.6543 107.1937 106.6313 112.3153 108.8785 107.1032 105.2648 111.8267 111.4845 106.617 112.4677 110.7733 109.3366 110.806 106.8797 112.5074 109.5474 110.0659 109.0114 108.9475 106.5793 106.3077 112.5617 110.3674 110.8562 109.0254 107.6968 112.7261 123.7585 123.2787 108.8671 110.7094 108.2206 110.5907 113.4852 104.9097 112.1112 111.7462 110.6996 106.744 107.6643 107.6401 113.0392 111.7722 109.1576 109.7815 107.5356 105.1641 110.843 113.6292 111.1794 106.9111 107.114 106.8273 108.5286 112.7703 109.3598 109.3988 108.6019 108.104 124.6703 115.1016 120.0774 120.4659 122.0254 117.4116 109.4136 109.2427 111.0605 108.9374 108.6092 109.5447 123.2968 112.7207 123.9783 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 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 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 25 25 23 23 23 53 53 53 56 56 8 8 8 14 14 14 27 27 27 7 7 7 14 14 14 27 27 27 7 7 7 8 8 8 27 27 27 6 6 6 13 13 13 19 19 19 6 6 6 11 11 11 19 19 19 6 6 6 11 11 11 13 13 13 6 6 6 15 15 15 28 28 28 6 6 6 9 9 9 28 28 28 8 8 8 12 12 12 29 29 29 8 8 8 10 10 10 29 29 29 9 9 20 20 21 21 9 9 9 17 17 17 21 21 21 9 9 9 17 17 17 20 20 20 7 7 7 30 30 30 31 31 31 2 2 2 7 7 7 34 34 34 6 6 6 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 10 10 10 23 23 23 10 10 18 18 10 10 10 46 46 46 47 47 47 20 20 51 51 52 52 1 1 17 17 1 1 54 54 55 55 1 1 1 1 1 2 2 2 4 4 6 6 6 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 25 23 23 25 25 25 13 13 13 26 26 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 17 24 26 54 55 7 16 34 5 25 11 13 19 11 13 19 11 13 19 9 15 28 9 15 28 9 15 28 16 35 36 16 35 36 16 35 36 12 30 31 12 30 31 12 30 31 2 16 34 2 16 34 2 16 34 43 44 45 43 44 45 43 44 45 10 12 29 10 12 29 10 12 29 18 37 38 18 37 38 18 37 38 17 20 21 17 20 21 17 20 21 11 32 33 11 32 33 11 32 33 18 23 18 23 18 23 22 46 47 22 46 47 22 46 47 48 49 50 48 49 50 48 49 50 9 32 33 9 32 33 9 32 33 14 39 40 14 39 40 14 39 40 13 39 40 13 39 40 13 39 40 17 41 42 17 41 42 17 41 42 15 41 42 15 41 42 1 24 1 24 24 51 52 24 51 52 24 51 52 3 23 3 23 3 23 3 22 3 22 4 5 4 5 4 5 -89.997 85.5247 179.5236 60.3484 -60.5903 179.3745 63.1986 -57.4786 -0.2813 -179.5628 -47.9555 -165.1896 75.1486 78.9479 -38.2861 -157.948 -167.5889 75.1771 -44.4848 50.8155 178.1288 -66.7009 -69.8544 57.4589 172.6292 171.085 -61.6017 53.5687 25.6675 -94.1575 146.309 151.4336 31.6086 -87.9249 -89.1099 151.0652 31.5317 50.9301 -70.5435 173.3427 163.1341 41.6605 -74.4532 -73.1253 165.4011 49.2873 -81.2994 37.0313 158.2472 160.8434 -80.8258 40.39 38.205 156.5358 -82.2484 -66.3784 53.4136 173.3799 57.2624 177.0543 -62.9793 179.9453 -60.2628 59.7036 178.8077 -53.3668 61.9505 51.9155 179.741 -64.9416 -64.8215 63.004 178.3214 -179.4968 59.0835 -57.7919 -51.5695 -172.9891 70.1354 65.843 -55.5766 -172.4521 -55.1225 -176.4653 65.8314 179.6783 58.3356 -59.3678 62.0674 -59.2754 -176.9787 55.7644 -66.901 175.1884 -177.6927 59.6419 -58.2687 -59.9989 177.3357 59.4251 61.7797 -112.7851 -175.3764 10.0588 -59.8139 125.6213 75.4185 -49.0449 -164.9542 -43.5549 -168.0183 76.0723 -162.8279 72.7087 -43.2006 -170.1 -49.682 70.8741 -51.7144 68.7036 -170.7403 67.4037 -172.1783 -51.6222 -56.3353 66.9125 -177.7056 66.7137 -170.0385 -54.6567 -179.1125 -55.8647 59.5171 99.0306 -22.5195 -142.8754 -21.5859 -143.136 96.5081 -143.0249 95.4249 -24.931 -2.5438 120.0892 -121.5212 119.2852 -118.0818 0.3077 -123.1644 -0.5314 117.8582 55.6006 -66.1705 179.3707 177.3253 55.5542 -58.9046 -66.7378 171.491 57.0322 -62.6448 59.1984 176.774 111.9501 -126.2066 -8.631 -179.0272 5.6597 6.9714 -168.3417 60.1306 -61.2411 178.4479 -174.3274 64.3009 -56.0101 -60.4249 178.2034 57.8924 139.5128 -43.9986 -97.0665 79.4222 20.7164 -162.7949 12.8284 -163.6017 -171.4274 12.1425 -150.8428 29.8814 -31.4791 149.2451 87.7778 -91.498 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|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-06 336 336 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 56 56 56 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= 24310 NPrTT= 120930 LenC2= 21041 LenP2D= 64913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 6.70D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00115 0.00257 0.00270 0.00424 0.00466 0.00486 0.00564 0.00592 0.00749 0.00817 0.01032 0.01104 0.01266 0.01552 0.01738 0.01864 0.02257 0.02297 0.02342 0.02387 0.02726 0.03114 0.03190 0.03282 0.03526 0.03827 0.03932 0.04129 0.04263 0.04339 0.04470 0.04524 0.04634 0.04705 0.04764 0.04789 0.04848 0.04897 0.04959 0.05048 0.05202 0.05221 0.05244 0.05356 0.05408 0.05511 0.05536 0.05617 0.05661 0.05777 0.05888 0.06107 0.06275 0.06501 0.06540 0.06813 0.07052 0.07255 0.07296 0.07369 0.07658 0.08016 0.08104 0.08308 0.08366 0.08398 0.08545 0.08562 0.08896 0.09254 0.09586 0.10181 0.10560 0.11203 0.11415 0.11527 0.12278 0.12532 0.13717 0.14041 0.14477 0.15615 0.15873 0.15997 0.15998 0.16004 0.16016 0.16031 0.16108 0.16234 0.16573 0.17808 0.18978 0.19151 0.19736 0.20587 0.21489 0.23015 0.24303 0.24644 0.24862 0.24898 0.25116 0.25471 0.25540 0.26048 0.26342 0.26580 0.26831 0.27005 0.27385 0.27625 0.27809 0.27935 0.28300 0.28680 0.28823 0.28899 0.29079 0.29540 0.29597 0.29809 0.30945 0.31507 0.32631 0.33628 0.33659 0.33867 0.33942 0.33952 0.34016 0.34025 0.34063 0.34094 0.34126 0.34143 0.34160 0.34166 0.34187 0.34210 0.34216 0.34259 0.34294 0.34311 0.34335 0.34347 0.34368 0.34379 0.34409 0.34483 0.34540 0.34676 0.36113 0.41783 0.49284 0.51066 0.51942 0.52886 0.54247 0.90892 0.95025 RFO step: Lambda=-8.11366609D-08. 1 2 0.00112436 0.00000080 0.00000054 0.00000007 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 R54 R55 R56 R57 R58 R59 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 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 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 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 3.49785 3.57971 2.79558 1.87043 2.39806 2.65649 1.88208 2.35819 2.96089 2.93453 2.95581 2.09535 2.94547 2.93798 2.91910 2.94864 2.92100 2.10162 3.00365 2.93160 2.10301 2.91718 2.94064 2.95236 2.92513 2.09533 2.09479 2.09243 2.09063 2.93388 2.10066 2.95375 2.09030 2.08537 2.94471 2.09353 2.09380 2.09049 2.08947 2.86048 2.61827 2.09074 2.08187 2.08850 2.08214 2.09100 2.90464 2.08693 2.09463 2.08870 2.08295 2.08820 2.88396 2.09619 2.08574 2.81242 2.85347 2.08126 2.08486 1.75457 1.89475 1.90211 1.98629 1.83555 1.86038 2.02375 1.87195 1.87731 1.91902 1.77752 1.97076 1.90322 1.93005 1.95733 1.96347 1.94089 1.85496 1.96339 1.86525 1.86818 1.95555 1.90362 1.88067 1.98989 1.85386 1.87488 1.86537 1.95906 1.94086 1.93001 1.91278 1.85639 1.97271 1.92301 1.90488 1.88674 1.91351 1.85959 1.93923 1.91462 1.93510 1.91600 1.89420 1.86305 1.86909 1.93708 1.90919 1.83068 1.95428 1.96064 1.85153 1.94556 1.93172 1.92744 1.94626 1.86279 1.96552 1.91458 1.92096 1.90524 1.89044 1.86418 1.84716 1.93923 1.92356 1.95867 1.93668 1.85982 1.99420 2.14310 2.14264 1.87486 1.90840 1.92097 1.94241 1.93726 1.88012 1.94725 1.92716 1.93548 1.89435 1.87774 1.87964 1.98201 1.92040 1.88666 1.92698 1.88882 1.85378 1.92541 1.97923 1.91375 1.88441 1.87748 1.88027 1.92345 1.93615 1.95391 1.89391 1.88569 1.86852 2.09509 2.05068 2.13694 2.11386 2.14670 2.02115 1.91142 1.92766 1.87787 1.91970 1.92955 1.89727 2.13429 1.91566 2.23309 -2.29595 0.87802 3.02609 0.90934 -1.15902 2.98936 1.00062 -1.17245 0.03178 -3.09246 -0.85735 -2.87358 1.30729 1.37608 -0.64015 -2.74247 -2.91715 1.34980 -0.75251 0.91439 3.13479 -1.12117 -1.21830 1.00209 3.02932 2.96753 -1.09526 0.93197 0.34865 -1.75023 2.46252 2.55928 0.46040 -1.61003 -1.62945 2.55485 0.48442 0.90978 -1.20309 3.04394 2.84492 0.73205 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-0.00040 -0.00043 -0.00033 -0.00028 -0.00031 -0.00036 -0.00031 -0.00034 0.00017 0.00018 0.00018 0.00017 0.00019 0.00019 0.00015 0.00016 0.00017 0.00006 0.00008 0.00010 0.00013 0.00015 0.00018 0.00008 0.00010 0.00012 -0.00004 -0.00009 -0.00008 -0.00003 -0.00008 -0.00006 -0.00001 -0.00006 -0.00004 -0.00002 -0.00010 -0.00012 -0.00005 -0.00013 -0.00014 0.00000 -0.00008 -0.00010 0.00019 0.00022 0.00023 -0.00018 -0.00015 -0.00013 -0.00005 0.00008 0.00034 0.00047 0.00000 0.00005 0.00007 -0.00002 0.00003 0.00004 0.00005 0.00010 0.00012 0.00008 0.00013 0.00003 0.00008 -0.00003 0.00002 -0.00003 -0.00007 -0.00015 -0.00020 -0.00217 -0.00230 -0.00215 -0.00229 -0.00212 -0.00226 -0.00039 -0.00010 -0.00004 0.00001 0.00012 -0.00009 0.00000 0.00005 0.00004 -0.00003 -0.00008 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00001 -0.00006 0.00005 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00014 0.00001 0.00003 -0.00001 -0.00001 0.00006 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00011 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00005 0.00001 0.00000 -0.00004 -0.00002 0.00000 0.00001 0.00021 0.00005 0.00001 0.00001 -0.00004 0.00000 -0.00005 0.00008 -0.00001 -0.00008 0.00001 0.00007 0.00001 0.00003 -0.00005 0.00001 0.00005 0.00001 -0.00008 0.00004 -0.00003 0.00003 0.00008 -0.00001 -0.00003 -0.00004 -0.00002 0.00010 -0.00008 0.00005 0.00000 0.00000 -0.00007 0.00000 -0.00003 0.00003 0.00006 -0.00005 -0.00001 0.00009 -0.00001 -0.00005 0.00000 -0.00002 -0.00002 -0.00005 0.00001 0.00007 0.00011 -0.00005 -0.00008 -0.00001 -0.00012 0.00015 -0.00008 0.00003 0.00003 -0.00008 0.00001 0.00000 -0.00001 0.00008 0.00001 0.00007 -0.00025 0.00016 -0.00012 0.00005 0.00010 0.00010 0.00007 -0.00020 0.00001 -0.00007 0.00000 0.00009 -0.00001 -0.00002 -0.00001 0.00000 -0.00004 0.00005 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00005 0.00008 0.00002 -0.00001 -0.00009 -0.00005 -0.00002 0.00024 -0.00021 -0.00012 -0.00009 0.00020 0.00009 0.00002 -0.00015 -0.00008 0.00003 0.00009 0.00003 -0.00004 0.00001 -0.00034 -0.00068 0.00144 0.00147 0.00143 0.00270 0.00260 0.00265 0.00004 -0.00011 -0.00022 -0.00021 -0.00020 -0.00030 -0.00029 -0.00028 -0.00033 -0.00032 -0.00030 0.00006 0.00000 -0.00001 0.00014 0.00008 0.00007 0.00011 0.00006 0.00005 0.00083 0.00100 0.00094 0.00078 0.00095 0.00089 0.00085 0.00102 0.00096 0.00011 0.00006 0.00007 0.00010 0.00004 0.00005 0.00006 0.00001 0.00002 -0.00042 -0.00038 -0.00044 -0.00034 -0.00031 -0.00037 -0.00035 -0.00032 -0.00038 -0.00013 -0.00008 -0.00011 -0.00016 -0.00011 -0.00014 -0.00016 -0.00011 -0.00014 0.00017 0.00021 0.00022 0.00016 0.00019 0.00020 0.00022 0.00025 0.00026 -0.00036 -0.00030 -0.00032 -0.00037 -0.00030 -0.00032 -0.00038 -0.00032 -0.00034 0.00020 0.00019 0.00029 0.00010 0.00009 0.00019 0.00018 0.00016 0.00027 -0.00027 -0.00033 -0.00027 -0.00020 -0.00025 -0.00020 -0.00029 -0.00034 -0.00028 -0.00039 -0.00003 -0.00042 -0.00006 -0.00051 -0.00015 0.00001 0.00000 -0.00001 -0.00007 -0.00008 -0.00009 -0.00002 -0.00003 -0.00004 -0.00023 -0.00019 -0.00021 -0.00007 -0.00003 -0.00006 -0.00012 -0.00008 -0.00010 0.00010 0.00015 0.00012 0.00010 0.00015 0.00012 0.00010 0.00014 0.00011 0.00089 0.00114 0.00107 0.00088 0.00114 0.00107 0.00092 0.00117 0.00111 -0.00105 -0.00139 -0.00131 -0.00125 -0.00159 -0.00151 -0.00124 -0.00158 -0.00150 0.00021 0.00013 0.00021 0.00016 0.00008 0.00016 0.00021 0.00013 0.00020 0.00018 0.00015 0.00018 -0.00017 -0.00019 -0.00017 0.00002 0.00039 0.00040 0.00077 -0.00013 -0.00021 -0.00021 -0.00014 -0.00021 -0.00021 -0.00011 -0.00019 -0.00018 0.00044 0.00039 0.00056 0.00052 0.00044 0.00040 -0.00025 -0.00021 -0.00060 -0.00056 -0.00140 -0.00156 -0.00137 -0.00153 -0.00129 -0.00145 3.49745 3.57961 2.79553 1.87044 2.39818 2.65640 1.88208 2.35823 2.96093 2.93450 2.95573 2.09535 2.94545 2.93798 2.91910 2.94864 2.92099 2.10162 3.00370 2.93159 2.10300 2.91719 2.94058 2.95242 2.92519 2.09532 2.09479 2.09242 2.09063 2.93402 2.10067 2.95379 2.09030 2.08535 2.94478 2.09353 2.09379 2.09047 2.08947 2.86049 2.61838 2.09074 2.08186 2.08848 2.08213 2.09100 2.90459 2.08693 2.09463 2.08870 2.08293 2.08821 2.88391 2.09620 2.08573 2.81238 2.85346 2.08126 2.08487 1.75477 1.89480 1.90212 1.98630 1.83551 1.86038 2.02370 1.87204 1.87730 1.91895 1.77753 1.97083 1.90323 1.93008 1.95728 1.96348 1.94094 1.85497 1.96331 1.86529 1.86815 1.95558 1.90369 1.88065 1.98986 1.85382 1.87486 1.86547 1.95898 1.94092 1.93001 1.91278 1.85632 1.97270 1.92298 1.90491 1.88680 1.91346 1.85957 1.93931 1.91461 1.93505 1.91600 1.89418 1.86304 1.86904 1.93709 1.90926 1.83079 1.95423 1.96056 1.85152 1.94543 1.93187 1.92736 1.94630 1.86282 1.96543 1.91458 1.92097 1.90523 1.89051 1.86419 1.84723 1.93898 1.92372 1.95855 1.93673 1.85993 1.99430 2.14316 2.14244 1.87487 1.90833 1.92097 1.94250 1.93726 1.88010 1.94724 1.92716 1.93544 1.89440 1.87775 1.87963 1.98199 1.92039 1.88666 1.92701 1.88882 1.85379 1.92542 1.97925 1.91374 1.88443 1.87747 1.88025 1.92350 1.93623 1.95393 1.89390 1.88560 1.86846 2.09507 2.05092 2.13673 2.11375 2.14661 2.02135 1.91151 1.92768 1.87773 1.91962 1.92957 1.89736 2.13432 1.91562 2.23309 -2.29629 0.87733 3.02753 0.91081 -1.15759 2.99206 1.00322 -1.16980 0.03182 -3.09257 -0.85757 -2.87379 1.30709 1.37578 -0.64045 -2.74275 -2.91748 1.34948 -0.75282 0.91445 3.13480 -1.12117 -1.21817 1.00218 3.02939 2.96764 -1.09520 0.93202 0.34947 -1.74924 2.46346 2.56006 0.46135 -1.60914 -1.62860 2.55588 0.48539 0.90990 -1.20303 3.04401 2.84501 0.73209 -1.30405 -1.27825 2.89201 0.85587 -1.36517 0.69436 2.82526 2.89030 -1.33336 0.79755 0.74659 2.80611 -1.34617 -1.08394 1.02436 3.10639 1.07459 -3.10029 -1.01827 -3.08013 -0.97183 1.11020 3.09539 -0.96783 1.06228 0.88700 3.10697 -1.14610 -1.15835 1.06163 3.09173 -3.12849 1.02910 -1.01718 -0.90805 -3.03364 1.20326 1.13559 -0.99000 -3.03628 -0.92643 -3.04527 1.16068 -3.09930 1.06505 -1.01219 1.12279 -0.99604 -3.07328 1.01447 -1.10734 3.12254 -3.06834 1.09304 -0.96027 -1.01933 -3.14114 1.08873 1.07194 -1.98478 -3.07417 0.15229 -1.03323 2.19324 1.33454 -0.83535 -2.85265 -0.74687 -2.91677 1.34911 -2.82239 1.29091 -0.72640 -2.91787 -0.80171 1.30065 -0.85916 1.25701 -2.92382 1.22761 -2.93941 -0.83705 -1.01848 1.10252 3.13273 1.11483 -3.04736 -1.01715 3.13538 -1.02681 1.00340 1.52604 -0.60418 -2.66174 -0.48670 -2.61693 1.60870 -2.61348 1.53948 -0.51808 0.08158 2.19922 -2.00529 2.19199 -1.97355 0.10513 -2.02309 0.09455 2.17323 0.97226 -1.13787 3.08339 3.10315 0.99301 -1.06891 -1.15637 3.01668 0.95476 -1.09329 0.99517 3.08905 1.96347 -2.23125 -0.13737 -2.93640 0.17154 0.29722 -2.87803 1.02150 -1.07648 3.12062 -3.09538 1.08983 -0.99625 -1.07326 3.11195 1.02586 2.51460 -0.68372 -1.64528 1.43958 0.37480 -2.82352 0.01843 -3.06526 -3.09031 0.10919 -2.89816 0.26187 -0.77659 2.38345 1.31890 -1.80424 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000011 0.009428 0.001124 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.773100e-07 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 R54 R55 R56 R57 R58 R59 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 25 25 25 23 25 13 53 24 26 56 26 7 8 14 27 11 13 19 9 15 28 10 12 29 17 20 21 12 30 31 32 33 16 34 16 35 36 18 37 38 39 40 18 23 41 42 43 44 45 22 46 47 48 49 50 24 51 52 24 26 54 55 1.851 1.8943 1.4794 0.9898 1.269 1.4058 0.996 1.2479 1.5668 1.5529 1.5641 1.1088 1.5587 1.5547 1.5447 1.5604 1.5457 1.1121 1.5895 1.5513 1.1129 1.5437 1.5561 1.5623 1.5479 1.1088 1.1085 1.1073 1.1063 1.5525 1.1116 1.5631 1.1061 1.1035 1.5583 1.1078 1.108 1.1062 1.1057 1.5137 1.3855 1.1064 1.1017 1.1052 1.1018 1.1065 1.5371 1.1044 1.1084 1.1053 1.1022 1.105 1.5261 1.1093 1.1037 1.4883 1.51 1.1014 1.1033 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 23 13 26 7 7 7 8 8 14 6 6 6 11 11 13 6 6 6 9 9 15 8 8 8 10 10 12 9 9 9 17 17 20 7 7 7 12 12 30 9 9 9 11 11 32 2 2 2 7 7 16 6 6 6 16 16 35 8 8 8 18 18 37 13 13 13 14 14 39 10 10 18 15 15 15 17 17 41 7 7 7 43 43 44 10 10 10 22 22 46 10 10 10 48 48 49 20 20 20 24 24 51 1 1 17 3 3 22 1 1 1 26 26 54 4 4 5 1 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 25 53 56 8 14 27 14 27 27 11 13 19 13 19 19 9 15 28 15 28 28 10 12 29 12 29 29 17 20 21 20 21 21 12 30 31 30 31 31 11 32 33 32 33 33 7 16 34 16 34 34 16 35 36 35 36 36 18 37 38 37 38 38 14 39 40 39 40 40 18 23 23 17 41 42 41 42 42 43 44 45 44 45 45 22 46 47 46 47 47 48 49 50 49 50 50 24 51 52 51 52 52 17 24 24 22 23 23 26 54 55 54 55 55 5 25 25 100.5292 108.561 108.983 113.806 105.1691 106.5921 115.9521 107.2551 107.5618 109.952 101.8442 112.9164 109.0463 110.584 112.1465 112.4985 111.2048 106.2813 112.494 106.8707 107.0389 112.0449 109.0693 107.7542 114.0123 106.2185 107.4225 106.8778 112.2457 111.2034 110.5814 109.5943 106.3633 113.0277 110.1802 109.1413 108.1021 109.6358 106.5464 111.1094 109.6999 110.8731 109.7786 108.5294 106.7452 107.0908 110.9867 109.3886 104.8902 111.9717 112.3366 106.085 111.4723 110.6795 110.4342 111.5128 106.7298 112.6158 109.6971 110.0631 109.1623 108.3141 106.8096 105.8347 111.1099 110.2118 112.2236 110.9634 106.5601 114.2591 122.7903 122.764 107.4217 109.3435 110.0637 111.292 110.9971 107.723 111.5694 110.4182 110.8946 108.5381 107.5866 107.6956 113.5608 110.0306 108.0976 110.4079 108.2216 106.2136 110.318 113.4016 109.6501 107.9689 107.5716 107.7314 110.2054 110.9331 111.9506 108.5133 108.0421 107.0582 120.04 117.495 122.4377 121.1155 122.9966 115.8033 109.5162 110.4465 107.5942 109.9907 110.5549 108.7055 122.2857 109.7593 127.9464 -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 = -0.0001|-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 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 25 25 23 23 23 53 53 53 56 56 8 8 8 14 14 14 27 27 27 7 7 7 14 14 14 27 27 27 7 7 7 8 8 8 27 27 27 6 6 6 13 13 13 19 19 19 6 6 6 11 11 11 19 19 19 6 6 6 11 11 11 13 13 13 6 6 6 15 15 15 28 28 28 6 6 6 9 9 9 28 28 28 8 8 8 12 12 12 29 29 29 8 8 8 10 10 10 29 29 29 9 9 20 20 21 21 9 9 9 17 17 17 21 21 21 9 9 9 17 17 17 20 20 20 7 7 7 30 30 30 31 31 31 2 2 2 7 7 7 34 34 34 6 6 6 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 10 10 10 23 23 23 10 10 18 18 10 10 10 46 46 46 47 47 47 20 20 51 51 52 52 1 1 17 17 1 1 54 54 55 1 1 1 1 1 2 2 2 4 4 6 6 6 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 25 25 25 25 25 23 23 25 25 25 13 13 13 26 26 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 17 24 26 54 55 7 16 34 5 25 11 13 19 11 13 19 11 13 19 9 15 28 9 15 28 9 15 28 16 35 36 16 35 36 16 35 36 12 30 31 12 30 31 12 30 31 2 16 34 2 16 34 2 16 34 43 44 45 43 44 45 43 44 45 10 12 29 10 12 29 10 12 29 18 37 38 18 37 38 18 37 38 17 20 21 17 20 21 17 20 21 11 32 33 11 32 33 11 32 33 18 23 18 23 18 23 22 46 47 22 46 47 22 46 47 48 49 50 48 49 50 48 49 50 9 32 33 9 32 33 9 32 33 14 39 40 14 39 40 14 39 40 13 39 40 13 39 40 13 39 40 17 41 42 17 41 42 17 41 42 15 41 42 15 41 42 1 24 1 24 24 51 52 24 51 52 24 51 52 3 23 3 23 3 23 3 22 3 22 4 5 4 5 4 -131.548 50.3067 173.3824 52.1014 -66.4069 171.2779 57.3313 -67.1767 1.821 -177.1846 -49.1223 -164.644 74.9023 78.8436 -36.6781 -157.1318 -167.1405 77.3378 -43.1158 52.3909 179.6104 -64.2382 -69.8037 57.4158 173.5672 170.027 -62.7536 53.3978 19.976 -100.281 141.092 146.6359 26.3789 -92.248 -93.3606 146.3823 27.7554 52.1268 -68.9318 174.4051 163.0017 41.9431 -74.7199 -73.242 165.6994 49.0363 -78.1945 39.8055 161.9007 165.6219 -76.3781 45.7172 42.7966 160.7966 -77.1081 -62.098 58.696 177.9892 61.5787 -177.6273 -58.3341 -176.4695 -55.6755 63.6177 177.3428 -55.4643 60.8519 50.8124 178.0054 -65.6785 -66.3807 60.8123 177.1284 -179.2285 58.9805 -58.2619 -52.0066 -173.7975 68.96 65.0866 -56.7044 -173.9468 -53.0923 -174.4918 66.4852 -177.5829 61.0177 -58.0053 64.3212 -57.0783 -176.1013 58.1406 -63.4271 178.9238 -175.7913 62.641 -55.0081 -58.3871 -179.9548 62.3961 61.4399 -113.718 -176.113 8.729 -59.1702 125.6718 76.4633 -47.8618 -163.4443 -42.7889 -167.114 77.3035 -161.7096 73.9653 -41.6172 -167.1688 -45.9238 74.534 -49.222 72.023 -167.5193 70.3436 -168.4115 -47.9537 -58.3602 63.1615 179.4853 63.8689 -174.6095 -58.2856 179.6384 -58.8399 57.4839 87.3852 -34.6825 -152.5681 -27.9367 -150.0043 92.1101 -149.794 88.1384 -29.7472 4.7343 126.0858 -114.8195 125.6637 -112.9848 6.1099 -115.8435 5.508 124.6028 55.6946 -65.203 176.6533 177.7882 56.8906 -61.2532 -66.2667 172.8357 54.6919 -62.6515 57.0104 176.9794 112.5078 -127.8303 -7.8612 -168.2444 9.8061 17.0064 -164.9431 58.5354 -61.6658 178.8102 -177.3438 62.455 -57.0689 -61.4868 178.312 58.7881 144.051 -39.1969 -94.2996 82.4526 21.449 -161.7989 1.0701 -175.6145 -177.0274 6.288 -165.9723 15.0937 -44.4165 136.6495 75.6418 -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|-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 0 0 0 0 348.28729999999973 AuxInfo=1/0/N:21,19,15,18,14,16,12,22,11,20,25,8,6,9,17,24,13,26,23,10,7,3,2,4,5,1/CRV:15.3,16.3,18.3,19.3,22.1,25.1/rA:56SOO1OO1CCCCCCCCCCCC3CCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s9;s7;s9s11;s2s7;s6;s8;s13s14;s10;s15s17;s7;s10;s10;s20;s1s17;s3s22s23;s1;s4s5s25;s6;s8;s9;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s22;s22;s2;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2980409 0.1171650 0.0965907 -10.04425 -9.97715 -9.94260 -9.93591 -9.93548 -9.93140 -9.92549 -9.91010 -9.90751 -9.90219 -9.90045 -9.90017 -9.89940 -9.89754 -9.89562 -9.89533 -9.89384 -9.89184 -9.89090 -9.88761 -9.87309 -7.67948 -5.70318 -5.69754 -5.68685 -1.04351 -0.96007 -0.95592 -0.94663 -0.80788 -0.78619 -0.76359 -0.73764 -0.72607 -0.70625 -0.69164 -0.68031 -0.66440 -0.63561 -0.62433 -0.60703 -0.59672 -0.58229 -0.57002 -0.55299 -0.54876 -0.52094 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1.65646 1.72953 1.82891 5.17805 5.20278 5.29427 7.54294 22.36383 22.40263 22.47385 22.56247 22.58611 22.59581 22.60709 22.61621 22.62931 22.63830 22.64319 22.65893 22.68767 22.69286 22.70036 22.71377 22.71725 22.73797 22.76665 22.77662 22.80794 41.44229 41.51727 41.56555 41.57482 191.81408 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -6.9664 1.8877 -0.8700 7.2698 -203.9275 -146.2249 -160.9769 11.5399 10.8636 -6.4583 -33.5510 24.1515 9.3995 11.5399 10.8636 -6.4583 -272.4215 71.1328 -10.3901 13.4537 85.5525 -49.8793 -26.0417 6.6880 -9.2930 0.2852 -11264.5535 -3042.8807 -1262.4715 43.8704 232.7527 237.6626 8.7257 -48.3975 16.9221 -1842.8015 -1897.0767 -797.9854 -215.9971 63.9040 16.4280 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 0 0 0 0 348.28729999999973 AuxInfo=1/0/N:21,19,15,18,14,16,12,22,11,20,25,8,6,9,17,24,13,26,23,10,7,3,2,4,5,1/CRV:15.3,16.3,18.3,19.3,22.1,25.1/rA:56SOO1OO1CCCCCCCCCCCC3CCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s9;s7;s9s11;s2s7;s6;s8;s13s14;s10;s15s17;s7;s10;s10;s20;s1s17;s3s22s23;s1;s4s5s25;s6;s8;s9;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s22;s22;s2;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3262274 0.0992844 0.0882431 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= 309 311 311 313 313 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 24310 NPrTT= 120930 LenC2= 20665 LenP2D= 63433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 7.70D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 307 308 309 309 310 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1514.98865861471 -1515.00043007886 -0.011771464152 -1515.44601422091 -0.445584142044 -1514.89651517560 0.549499045308 -1515.56127092745 -0.664755751853 -1515.61574782337 -0.054476895921 -1515.61986355521 -0.004115731833 -1515.62008247200 -0.000218916797 -1515.62009317645 -0.000010704449 -1515.62009916930 -0.000005992850 -1515.62046379050 -0.000364621197 -1515.62047389166 -0.000010101165 -1515.62047264011 0.000001251557 -1515.62047405174 -0.000001411632 -1515.62047409221 -0.000000040469 -1515.62047409351 -0.000000001301 -1515.62047409378 -0.000000000276 -1515.62047409370 0.000000000085 -1515.62047409378 -0.000000000078 -1515.62047409 19 1.510588589311e+03 -9.002060198098e+03 3.250870763592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345350 IEndB= 345350 NGot= 939524096 MDV= 939303299 LenX= 939303299 LenY= 939195274 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. Integral accuracy reduced to 1.0D-05 until final iterations. -2.74077446e+00 7.42677359e-01 -3.42264714e-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 53 54 55 56 16 8 8 8 8 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 1 1 1 0.047047708 -0.000269582 0.037284628 -0.011092837 0.000589522 0.035297409 0.044827800 -0.003285659 -0.020858028 -0.025172988 0.019561525 -0.006001448 0.039505076 -0.002501487 0.010318317 0.008710459 -0.002734205 -0.002569329 -0.010274740 0.000314711 0.011354479 0.001958047 0.001879415 -0.002396346 -0.004318057 0.001054300 0.005116711 0.003402084 -0.007594904 0.000950448 -0.000551773 0.004472511 -0.001802427 0.002372011 -0.000708355 0.000767725 0.004394123 -0.007098318 -0.017108371 0.010423967 0.007826093 0.001806173 -0.009173278 -0.001466081 -0.001707875 0.006781563 -0.002852019 -0.013150308 -0.026055589 0.001758749 0.020150510 0.008585715 -0.003252261 -0.000072361 -0.001841848 0.000983066 0.000334162 -0.006222792 0.002768808 0.002534315 0.000000383 0.003425180 0.004383898 0.001144618 -0.006538870 -0.000235497 -0.019519632 -0.024449114 -0.028776250 -0.024962013 0.005787050 0.010686236 -0.013561013 0.021473834 -0.009365287 -0.010442947 -0.017606777 -0.004247629 -0.003695004 0.000802261 0.005004577 -0.002682415 -0.005846481 0.006313740 0.004205490 0.004410004 -0.006977963 0.002798501 0.005160622 -0.006084024 -0.006579286 -0.002674796 -0.000766934 -0.002025781 -0.003622827 0.006629669 0.002924954 -0.006030102 -0.004468776 -0.003167988 -0.009090713 -0.009909938 0.006729057 -0.003968780 -0.001549909 0.004137142 0.003856037 0.002115166 -0.002750146 0.004830773 0.004812059 0.002373228 0.004128289 -0.005873931 -0.004727183 0.004897243 -0.000961421 -0.000543501 0.000719891 -0.007448396 -0.005469302 -0.004980004 0.004632678 0.010067140 0.000342428 -0.002180473 0.004202686 -0.006333257 0.002033461 -0.001823385 0.005395829 0.001019914 -0.005977152 -0.002659686 -0.001813696 -0.008149164 -0.001872574 -0.000369610 0.002221801 -0.002440771 0.004721087 0.005161862 -0.002077119 0.001144562 -0.003366236 0.004325664 0.004819059 -0.003120184 -0.003528872 -0.003955801 -0.005175802 0.005695595 -0.003899829 0.003426457 -0.000643209 -0.006125334 -0.007392986 0.011884973 -0.004565852 -0.006444861 0.003128739 -0.003128560 -0.000868364 -0.002067739 -0.007132605 0.009746373 0.006721453 0.001273224 0.047047708 0.010537014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1515.65333477338 -1515.65335861701 -0.000023843625 -1515.65335850503 0.000000111981 -1515.65335878990 -0.000000284872 -1515.65335880820 -0.000000018303 -1515.65335882574 -0.000000017541 -1515.65335882599 -0.000000000255 -1515.65335882612 -0.000000000127 -1515.65335882617 -0.000000000048 -1515.65335883 9 1.508952491232e+03 -8.885180365440e+03 3.193569131658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345350 IEndB= 345350 NGot= 939524096 MDV= 939303299 LenX= 939303299 LenY= 939195274 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 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41.565633 191.751644 121.096139 29.116358 29.117219 29.118107 29.116887 15.957968 15.955722 15.959649 15.954501 15.954088 15.954921 15.958407 15.957634 15.958300 15.955183 15.956325 15.957172 15.955461 15.956913 15.957083 15.956733 15.956700 15.957008 15.955611 15.957594 15.955952 18.393579 17.453111 17.461014 17.474373 2.512043 2.613959 2.856650 2.503819 1.342700 1.402340 1.671834 1.385994 1.489848 1.462803 1.477012 1.484433 1.459822 1.855143 1.504077 1.583293 1.430154 1.434395 1.446150 1.408633 1.777451 1.543997 1.484199 1.400328 1.228524 1.337274 1.325555 1.332484 1.238968 1.209148 1.071425 1.207218 1.186212 1.399119 1.921577 1.329727 1.164740 1.188049 1.357145 1.367335 1.206119 1.340673 1.383095 1.290790 1.432427 1.375672 1.486564 1.805321 1.410569 1.346392 1.304173 1.371107 1.280328 1.419990 1.347296 1.332498 1.432811 1.533476 1.329353 1.421067 1.399066 2.282451 1.674797 1.469755 1.565840 1.479627 1.491405 1.598687 2.446449 2.184823 2.337774 1.864560 1.833239 2.315910 1.937988 2.081322 2.024077 1.397646 1.708114 1.101767 1.208818 1.191524 1.303516 1.111742 1.146641 1.245876 1.202429 1.223023 1.145355 1.256429 1.251412 1.243970 1.419816 1.245950 1.409116 1.240058 1.200793 1.541202 1.196292 1.294313 2.004753 1.203237 1.340741 1.470836 1.250301 1.256764 1.300719 1.383546 1.298968 1.304918 1.454306 1.542105 1.426567 1.517263 1.257593 1.343430 1.356428 1.443819 1.502264 1.347808 1.528270 1.602351 1.605038 1.544662 1.513751 1.534604 1.489263 1.624560 1.510111 1.551927 1.450253 1.449282 1.474320 1.453651 1.452158 1.650553 1.520723 1.801467 1.714667 1.836595 1.595041 1.991171 1.645660 1.757688 1.816718 1.870629 1.917573 1.892295 1.837112 1.872052 1.935987 2.241516 2.027367 2.028915 2.462850 1.869980 2.105829 2.290109 2.120703 2.147678 1.986085 2.404387 2.245409 2.069194 2.508231 2.452249 2.014837 1.828881 2.902801 2.540502 2.458463 2.437144 2.427616 2.262089 2.388320 2.100902 2.404526 2.269856 2.174962 2.173180 2.151999 2.283430 2.100187 2.116700 2.374211 2.348514 1.926321 2.272366 2.029839 2.258518 2.079599 2.326225 2.224550 2.127188 2.268911 2.531515 2.299669 2.361856 2.258473 2.532459 2.559948 2.577918 2.424031 2.563816 2.507818 2.314427 2.780210 2.642800 2.448582 2.872805 2.695483 2.397131 2.825852 2.912451 3.067483 2.865042 2.734118 2.928358 2.846207 2.995550 2.968681 3.041556 2.794398 2.870166 2.850322 2.958064 2.977565 3.036510 2.833556 2.924561 2.978617 2.945923 2.892097 2.666046 2.774387 2.754399 2.834745 2.795019 2.830246 2.733010 2.858053 2.832240 2.713726 2.819497 2.721340 2.836224 2.747874 2.789435 2.880120 2.770071 2.801520 3.030638 2.999397 2.742119 2.950560 2.889392 2.791013 3.060756 2.909969 3.267619 3.049450 3.118432 4.719999 3.448083 3.365062 5.135151 5.191695 4.942137 13.868628 13.840035 13.879803 29.778575 57.411118 57.411171 57.418657 57.413829 57.410967 57.407098 57.401797 57.390860 57.403133 57.404102 57.400129 57.402886 57.380959 57.376961 57.397056 57.387701 57.381661 57.396544 57.400752 57.406311 57.400011 105.854982 105.844180 105.846993 105.842626 495.303522 1.508952491232D+03 PT19824.800S Wed Jul 5 03:48:36 2017 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 0.74101 1.22738 0.97741 1.00726 1.07677 0.85941 1.80068 1.79169 1.80542 0.21026 0.21178 0.20956 0.73384 0.61772 0.79459 0.56298 0.31685 0.68700 1.13225 0.85951 0.93830 0.91313 1.21721 1.10734 1.14896 0.41518 0.30846 0.39851 1.13249 0.85916 0.97618 0.84904 1.13102 1.06513 1.19233 0.24040 0.36218 0.35907 1.13229 0.85945 0.95257 0.86339 1.20949 1.00603 1.26250 0.41699 0.19323 0.50397 1.13251 0.85918 0.97792 0.84104 1.07449 1.30498 1.01202 0.20621 0.44280 0.35270 1.17429 0.81390 0.71550 0.65010 0.86671 0.86923 0.89758 0.04573 0.05204 0.09903 1.17434 0.81387 0.72309 0.50968 0.86652 0.86443 0.85962 -0.05892 -0.07815 -0.10008 1.17428 0.81393 0.71619 0.61682 0.87176 0.87279 0.88802 0.01132 0.03315 0.10374 1.17432 0.81391 0.71723 0.61909 0.85718 0.86934 0.89166 0.02643 0.07001 0.09211 1.17435 0.81376 0.71615 0.60627 0.85634 0.85584 0.86662 -0.02339 -0.07783 -0.06091 1.17425 0.81408 0.71931 0.66557 0.90248 0.88275 0.89241 0.18441 0.13876 0.17726 1.17422 0.81408 0.72024 0.64794 0.87069 0.89398 0.92107 0.10461 0.15966 0.21431 1.17441 0.81396 0.74225 0.58753 0.87095 0.85303 0.84165 0.16616 0.04018 0.10256 1.17424 0.81415 0.72221 0.61932 0.89126 0.91038 0.88268 0.16690 0.21753 0.15469 1.17425 0.81409 0.72227 0.64790 0.87035 0.88743 0.92093 0.08450 0.14805 0.22625 1.17426 0.81411 0.72554 0.60547 0.86735 0.90432 0.91179 0.08788 0.23157 0.22107 1.17453 0.81361 0.75884 0.42884 0.89054 0.80735 0.82884 -0.32661 -0.04839 0.02042 1.17418 0.81408 0.71738 0.70068 0.92082 0.89306 0.89521 0.22485 0.15990 0.16503 1.17420 0.81424 0.72417 0.70944 0.90653 0.92441 0.89914 0.20210 0.23915 0.21599 1.17423 0.81410 0.71921 0.66712 0.91350 0.88987 0.88183 0.20383 0.15411 0.11719 1.17421 0.81418 0.72250 0.73247 0.92447 0.90682 0.89297 0.25349 0.22558 0.18832 1.17418 0.81410 0.72482 0.63450 0.89585 0.91923 0.90331 0.13593 0.23119 0.14089 1.17428 0.81374 0.72169 0.79424 0.89791 0.86023 0.88635 0.10827 0.23869 0.31382 1.17458 0.81370 0.79266 0.32082 0.88443 0.74780 0.85061 0.02562 0.08041 0.09031 1.17416 0.81413 0.71802 0.79627 0.92749 0.85854 0.93962 0.18592 0.11391 0.23654 1.17457 0.81400 0.81086 0.17185 0.88902 0.83798 0.73919 0.09793 0.07638 0.15839 0.52039 0.23519 0.52358 0.24913 0.52279 0.25078 0.52119 0.26084 0.51842 0.26896 0.52126 0.24861 0.52179 0.26698 0.52813 0.25442 0.52299 0.24193 0.52109 0.25023 0.51893 0.25162 0.52194 0.24624 0.51774 0.25212 0.51956 0.25586 0.51759 0.24364 0.51424 0.22573 0.51811 0.27044 0.51215 0.23462 0.51560 0.26818 0.52048 0.25166 0.51639 0.25457 0.51359 0.24920 0.51867 0.25168 0.51518 0.25246 0.51530 0.24021 0.51253 0.23692 0.49905 0.16311 0.51030 0.20633 0.50602 0.18955 0.47617 0.13848 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 53 54 55 56 S O O O O 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 H H H 0.368392 -0.438872 -0.167010 -0.399898 -0.203850 -0.184099 0.425623 -0.102005 -0.131285 0.272801 -0.551286 -0.520802 -0.192671 -0.553348 -0.496012 -0.543372 0.652040 -0.665194 -0.809368 -0.534995 -0.835010 -0.573995 -0.809221 0.219042 -0.764614 0.229810 0.244416 0.227292 0.226432 0.217979 0.212624 0.230123 0.211226 0.217454 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-0.02595 -0.09378 -0.35185 0.22032 -0.32854 -0.10153 -0.49646 0.05413 -0.21540 -0.44019 -0.09753 0.03246 0.04477 0.11842 -0.02349 0.00710 0.01933 -0.07496 -0.00079 0.01711 0.02136 -0.01603 0.21353 0.05723 -0.01667 0.25416 0.08096 -0.00314 0.02393 -0.01044 -0.09166 -0.02753 -0.00127 0.01511 0.00526 -0.00798 -0.00634 0.02809 0.03903 -0.07209 -0.00792 0.00330 0.00317 0.00517 0.00580 0.00288 -0.00438 0.00206 0.00142 -0.00156 0.00278 -0.00342 -0.00003 -0.01222 0.00825 -0.00028 0.00462 -0.00604 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 0.74107 1.22730 0.97862 1.00696 1.08043 0.88377 1.79901 1.79941 1.79582 0.21081 0.21084 0.21157 0.70678 0.71113 0.66332 0.58350 0.61175 0.53519 1.13235 0.85945 0.94284 0.92855 1.23151 1.07912 1.12602 0.44512 0.30142 0.41701 1.13253 0.85915 0.97365 0.87524 1.08556 1.07026 1.21101 0.25896 0.38430 0.38753 1.13239 0.85937 0.95556 0.88972 1.17910 1.07007 1.19094 0.41403 0.29940 0.42890 1.13256 0.85914 0.98020 0.85203 1.08679 1.22184 1.06144 0.33396 0.43090 0.26318 1.17434 0.81391 0.71448 0.65898 0.85966 0.85812 0.89224 0.03543 0.05332 0.10528 1.17438 0.81388 0.72295 0.51695 0.85764 0.85925 0.85357 -0.05068 -0.06731 -0.07734 1.17431 0.81395 0.71577 0.62370 0.86784 0.87167 0.88058 0.01696 0.04447 0.10578 1.17436 0.81392 0.71689 0.62393 0.84780 0.86717 0.88670 0.01321 0.07380 0.09616 1.17437 0.81376 0.71675 0.60625 0.85521 0.85114 0.86250 -0.01262 -0.07376 -0.06452 1.17429 0.81409 0.71777 0.67810 0.89151 0.88059 0.88465 0.17115 0.14158 0.17191 1.17427 0.81411 0.71888 0.66365 0.86390 0.88605 0.91394 0.10095 0.15886 0.20460 1.17451 0.81396 0.74085 0.60482 0.86387 0.84119 0.81707 0.16702 0.06142 0.07867 1.17429 0.81419 0.72110 0.63801 0.88094 0.90536 0.86905 0.16858 0.20041 0.13588 1.17430 0.81413 0.72145 0.65782 0.85822 0.88130 0.91573 0.08566 0.14879 0.22759 1.17432 0.81415 0.72435 0.62761 0.85476 0.89789 0.90017 0.10183 0.23825 0.21236 1.17454 0.81366 0.75847 0.45801 0.86992 0.80585 0.84010 -0.26208 -0.02828 0.02605 1.17422 0.81410 0.71725 0.71517 0.91246 0.89083 0.88708 0.20460 0.16284 0.15277 1.17422 0.81426 0.72257 0.71937 0.90073 0.91943 0.89534 0.19855 0.23532 0.21511 1.17427 0.81413 0.71861 0.67890 0.90702 0.88584 0.87401 0.19528 0.15392 0.12014 1.17424 0.81420 0.72151 0.74221 0.92134 0.89728 0.88900 0.25291 0.21900 0.18691 1.17423 0.81413 0.72275 0.66104 0.88733 0.90388 0.89828 0.14180 0.20290 0.15463 1.17443 0.81377 0.72380 0.79300 0.86834 0.82682 0.87406 0.09047 0.25960 0.21454 1.17464 0.81376 0.79120 0.34586 0.85786 0.73399 0.86449 0.02960 0.07630 0.04073 1.17424 0.81419 0.71750 0.80482 0.91238 0.88459 0.88206 0.19009 0.15598 0.16067 1.17469 0.81398 0.81095 0.22139 0.81505 0.80165 0.80097 0.13434 0.10621 0.09064 0.51621 0.24479 0.51759 0.27131 0.51701 0.27235 0.51674 0.27212 0.51421 0.28138 0.51609 0.26156 0.51695 0.28026 0.51879 0.26663 0.51737 0.26101 0.51717 0.25724 0.51406 0.26390 0.51560 0.24997 0.51359 0.26795 0.51477 0.25740 0.51241 0.25810 0.50945 0.23311 0.51346 0.28286 0.50798 0.23187 0.51131 0.27958 0.51579 0.26797 0.51275 0.26042 0.51008 0.25533 0.51419 0.26028 0.51185 0.25804 0.50834 0.26050 0.50829 0.24289 0.49080 0.17647 0.50383 0.21883 0.49252 0.16503 0.47240 0.14723 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 53 54 55 56 S O O O O 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 H H H 0.242713 -0.463380 -0.238178 -0.419460 -0.222033 -0.165761 0.396696 -0.115049 -0.113949 0.270923 -0.525642 -0.499212 -0.163391 -0.507822 -0.484988 -0.545679 0.543754 -0.631323 -0.794914 -0.522110 -0.818590 -0.560970 -0.638829 0.271566 -0.696523 0.230125 0.238994 0.211096 0.210639 0.211145 0.204413 0.222354 0.202789 0.214582 0.221622 0.225598 0.222034 0.234433 0.218459 0.227827 0.229492 0.257441 0.203682 0.260150 0.209108 0.216241 0.226836 0.234586 0.225529 0.230105 0.231160 0.248821 0.332729 0.277341 0.342452 0.380370 0.00000 -2.38400978e+00 3.11193870e-01 -7.75457087e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0595 0.7910 -1.9710 6.4210 -190.1843 -149.4671 -167.0870 5.4442 2.4638 -7.1069 -21.2715 19.4457 1.8258 5.4442 2.4638 -7.1069 -151.6997 32.4239 -28.1270 -0.7817 90.8841 -111.7377 -55.3995 -14.4761 -23.8418 -14.0324 -12026.3297 -2744.6817 -1436.7418 -35.3319 -157.0333 -140.4918 -8.1591 -57.6546 12.1352 -1949.1293 -2382.1158 -778.1543 -288.3250 -24.9282 -145.3419 0 -1515.6533588 5.945E-9 2.74E-5 -15.8148582,14.4574273,1.3574309,4.04762,1.8317621,-5.283794 C01 [X(C21H30O4S1)] -2.3840098 0.3111939 -0.7754571 @ -0.000058634 -0.000039898 -0.000033701 0.000033435 0.000003823 0.000008178 0.000096694 0.000014177 -0.000041368 -0.000014603 -0.000021854 0.000021149 0.000016340 0.000000130 0.000061637 0.000018128 -0.000002641 0.000006105 -0.000009816 -0.000014249 -0.000004441 -0.000007079 0.000000646 -0.000006956 -0.000007868 -0.000000052 -0.000003274 0.000025968 0.000016155 -0.000023151 -0.000008989 0.000012674 -0.000013066 0.000010644 -0.000004200 0.000002499 -0.000011715 -0.000004236 -0.000026329 0.000006183 0.000019499 -0.000010129 -0.000000204 0.000014138 -0.000000101 0.000028031 0.000000361 -0.000004694 -0.000075039 -0.000078178 -0.000005282 0.000027093 0.000007895 0.000009106 -0.000007735 -0.000001197 0.000003885 -0.000005683 -0.000000371 0.000000790 -0.000004813 -0.000005447 0.000029305 0.000032753 -0.000025004 0.000020789 0.000151922 0.000068040 0.000049977 -0.000177543 -0.000014320 0.000052912 -0.000002558 0.000052589 0.000008043 -0.000014757 0.000009634 -0.000078469 -0.000004597 0.000003057 -0.000015787 -0.000003750 0.000004722 -0.000005107 0.000000321 -0.000003422 0.000002158 -0.000000968 -0.000005686 0.000002835 0.000004805 -0.000003183 -0.000003125 0.000005173 -0.000002125 -0.000001313 0.000003620 0.000001583 -0.000000918 0.000003443 0.000006895 -0.000012561 -0.000005107 0.000000108 0.000000265 -0.000004214 -0.000003517 -0.000005704 -0.000007020 -0.000001935 -0.000003535 -0.000010045 -0.000001982 -0.000000031 -0.000001440 -0.000003203 -0.000001581 0.000004914 -0.000000386 -0.000007101 -0.000010471 0.000010976 0.000004831 -0.000004757 -0.000001282 -0.000002735 -0.000003437 0.000002596 -0.000014505 -0.000006704 -0.000000942 -0.000013227 -0.000000500 0.000007012 -0.000010620 0.000001561 0.000001850 0.000003045 -0.000002903 0.000006408 0.000007858 -0.000007430 -0.000000499 0.000001264 -0.000001584 -0.000005772 -0.000006535 -0.000003067 0.000001655 0.000001239 0.000002089 0.000007459 -0.000004467 0.000005519 0.000011632 0.000007799 -0.000027229 -0.000005307 -0.000020815 0.000010981 0.000000051 0.000033029 0.000017167 -0.000029945 0.000027096 0.000005480 -0.000004933 0.000014836 348.28729999999973 AuxInfo=1/0/N:21,19,15,18,14,16,12,22,11,20,25,8,6,9,17,24,13,26,23,10,7,3,2,4,5,1/CRV:15.3,16.3,18.3,19.3,22.1,25.1/rA:56SOO1OO1CCCCCCCCCCCC3CCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s9;s7;s9s11;s2s7;s6;s8;s13s14;s10;s15s17;s7;s10;s10;s20;s1s17;s3s22s23;s1;s4s5s25;s6;s8;s9;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s22;s22;s2;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000129850 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C21H30O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.28729999999973 0 1 AuxInfo=1/0/N:21,19,15,18,14,16,12,22,11,20,25,8,6,9,17,24,13,26,23,10,7,3,2,4,5,1/CRV:15.3,16.3,18.3,19.3,22.1,25.1/rA:56SOO1OO1CCCCCCCCCCCC3CCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s9;s7;s9s11;s2s7;s6;s8;s13s14;s10;s15s17;s7;s10;s10;s20;s1s17;s3s22s23;s1;s4s5s25;s6;s8;s9;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s22;s22;s2;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1698.inp" -scrdir="/scratch/" chk=000129850-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 000129850 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 32 16 16 16 16 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 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 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 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 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| 0.000712 0.000127 0.127860 0.023070 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.281209e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2667.0053472478 328 756 328 102 102 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 56 56 56 1.00e+00 60 F C21H30O4S 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 0 0 0 0 348.28729999999973 AuxInfo=1/0/N:21,19,15,18,14,16,12,22,11,20,25,8,6,9,17,24,13,26,23,10,7,3,2,4,5,1/CRV:15.3,16.3,18.3,19.3,22.1,25.1/rA:56SOO1OO1CCCCCCCCCCCC3CCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s9;s7;s9s11;s2s7;s6;s8;s13s14;s10;s15s17;s7;s10;s10;s20;s1s17;s3s22s23;s1;s4s5s25;s6;s8;s9;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s19;s20;s20;s21;s21;s21;s22;s22;s2;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3262274 0.0992844 0.0882431 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= 24310 NPrTT= 120930 LenC2= 20665 LenP2D= 63433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 7.70D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 306 308 308 309 309 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1515.04108832145 -1515.01692747422 0.024160847226 -1515.47376179758 -0.456834323359 -1514.93686742911 0.536894368471 -1515.58954027938 -0.652672850268 -1515.64723905062 -0.057698771237 -1515.65238212974 -0.005143079122 -1515.65288455314 -0.000502423403 -1515.65295449400 -0.000069940863 -1515.65296035123 -0.000005857226 -1515.65317745626 -0.000217105027 -1515.65318702615 -0.000009569887 -1515.65318627208 0.000000754068 -1515.65318724638 -0.000000974306 -1515.65318726994 -0.000000023558 -1515.65318727185 -0.000000001910 -1515.65318727197 -0.000000000114 -1515.65318727202 -0.000000000055 -1515.65318727207 -0.000000000047 -1515.65318727 19 1.508953318053e+03 -8.885181380156e+03 3.193569527583e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345898 IEndB= 345898 NGot= 939524096 MDV= 939302751 LenX= 939302751 LenY= 939194726 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523204 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= 750000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 4.69D+02 1.03D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 2.28D+02 3.23D+00. 168 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 6.22D-01 9.77D-02. 168 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 4.18D-04 1.40D-03. 91 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 4.13D-08 1.24D-05. 8 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 3.90D-12 2.37D-07. 2 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 3.21D-15 6.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 773 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.363 14.389 230.452 11.220 0.571 215.147 502.581 23.770 376.347 50.565 1.947 439.283 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13531.900S Wed Jul 5 04:45:18 2017 -88.08595 -18.81229 -18.77030 -18.75891 -18.75164 -10.04364 -9.98778 -9.94919 -9.93973 -9.93877 -9.93470 -9.93415 -9.91254 -9.91013 -9.90755 -9.90614 -9.90525 -9.90284 -9.90191 -9.90128 -9.89928 -9.89823 -9.89755 -9.89615 -9.89507 -9.87558 -7.68643 -5.71009 -5.70516 -5.69485 -1.01864 -0.94540 -0.93962 -0.92685 -0.80168 -0.77680 -0.74268 -0.73202 -0.71823 -0.69867 -0.68950 -0.67297 -0.65791 -0.62569 -0.62064 -0.60692 -0.59509 -0.57891 -0.56059 -0.54749 -0.53919 -0.52027 -0.50984 -0.49604 -0.46833 -0.45673 -0.45109 -0.44540 -0.43607 -0.42940 -0.42448 -0.42183 -0.41498 -0.41167 -0.40943 -0.40679 -0.39532 -0.38748 -0.37874 -0.36929 -0.36715 -0.36352 -0.36081 -0.35616 -0.35175 -0.34601 -0.34244 -0.34112 -0.33553 -0.33026 -0.32750 -0.32264 -0.32099 -0.31692 -0.31199 -0.30880 -0.30349 -0.29513 -0.29239 -0.28583 -0.28320 -0.27823 -0.27647 -0.26896 -0.26631 -0.25685 -0.24732 -0.23788 -0.23651 -0.21835 -0.20001 -0.18860 -0.09577 -0.05277 -0.01198 0.02081 0.02356 0.03780 0.05217 0.05694 0.06602 0.07294 0.07431 0.08648 0.08792 0.09271 0.10139 0.10663 0.10865 0.11275 0.11422 0.11780 0.12208 0.12778 0.13396 0.13456 0.13864 0.14323 0.14426 0.14642 0.14926 0.15105 0.15705 0.16088 0.16657 0.16961 0.17420 0.17696 0.17932 0.18054 0.18460 0.18697 0.19181 0.19383 0.20107 0.20699 0.21124 0.21514 0.21624 0.22076 0.22553 0.22830 0.23367 0.23506 0.24166 0.24605 0.25329 0.25677 0.25938 0.26486 0.26993 0.27693 0.28043 0.28339 0.29001 0.29680 0.30020 0.30719 0.31522 0.32375 0.32420 0.33332 0.33636 0.34262 0.34737 0.35074 0.35396 0.36419 0.37040 0.37309 0.37506 0.37878 0.38230 0.38748 0.39299 0.39881 0.40758 0.41678 0.41968 0.42608 0.42951 0.43566 0.44622 0.45332 0.45668 0.46436 0.46731 0.47753 0.48457 0.48526 0.49117 0.50028 0.50677 0.51745 0.52260 0.52709 0.53220 0.54641 0.55079 0.55630 0.56145 0.57873 0.58175 0.59825 0.60210 0.60686 0.61394 0.61778 0.62477 0.63217 0.64167 0.65408 0.66038 0.66536 0.68344 0.69083 0.72788 0.73200 0.74765 0.75941 0.77305 0.78244 0.79922 0.80684 0.81078 0.82656 0.83161 0.85081 0.86017 0.87615 0.88602 0.88910 0.90029 0.90799 0.91508 0.92664 0.92911 0.93812 0.95858 0.96576 0.97855 0.98688 0.99354 0.99483 1.00883 1.01286 1.02316 1.03229 1.03762 1.04748 1.06785 1.07471 1.08258 1.09432 1.10650 1.11599 1.13271 1.14229 1.15272 1.16277 1.17281 1.17466 1.18790 1.19483 1.20518 1.21939 1.22391 1.24271 1.24504 1.25421 1.27014 1.28906 1.29311 1.31403 1.34172 1.34963 1.35651 1.39219 1.44789 1.47062 1.48877 1.52223 1.55565 1.56583 1.62408 1.65117 1.71307 1.77865 5.15980 5.19497 5.28665 7.49590 22.35782 22.38984 22.46803 22.55290 22.58460 22.59400 22.59691 22.60611 22.62167 22.63101 22.63615 22.65001 22.67315 22.67791 22.69225 22.69936 22.70438 22.72908 22.76256 22.76860 22.78650 41.44441 41.51242 41.54100 41.56565 191.75164 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 53 54 55 56 S O O O O 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 H H H 0.242809 -0.463401 -0.238196 -0.419456 -0.222044 -0.165047 0.396774 -0.115499 -0.114156 0.271097 -0.526096 -0.498838 -0.163625 -0.507985 -0.484931 -0.545472 0.544330 -0.631752 -0.794933 -0.522143 -0.818624 -0.560932 -0.639152 0.271731 -0.696348 0.230118 0.238961 0.211118 0.210627 0.211196 0.204465 0.222232 0.202700 0.214608 0.221630 0.225577 0.222022 0.234455 0.218427 0.227788 0.229538 0.257494 0.203675 0.260142 0.209077 0.216220 0.226858 0.234573 0.225525 0.230117 0.231125 0.248790 0.332744 0.277315 0.342405 0.380365 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 26 S O O O O C C C C C C C C C C C C C C C C C C C C C 0.242809 -0.130657 -0.238196 -0.039090 -0.222044 0.073915 0.396774 0.095619 0.096471 0.271097 -0.110435 -0.073907 0.050983 -0.060778 -0.028453 -0.099258 0.544330 -0.144720 -0.122039 -0.079065 -0.128409 -0.081018 -0.639152 0.271731 -0.076627 0.230118 0.00000 2.36338266e+00 -4.93163761e-01 -7.44601361e-01 3.13362802e+02 1.43890538e+01 2.30451637e+02 1.12203108e+01 5.70795051e-01 2.15147325e+02 -11.3096 -4.1548 -0.0020 -0.0017 -0.0016 8.6044 14.9653 28.2431 33.0446 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 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|A|A|A|A|A|A|A|A|A|A|A|A 14.8665 28.2307 32.9070 38.3285 56.2499 72.0794 90.4605 106.1547 110.9979 138.7080 144.9726 163.7074 169.0458 180.4580 206.6256 221.3186 225.7122 239.5634 242.2163 261.3187 271.9766 280.8644 300.1636 311.1418 336.0490 346.9505 358.3669 374.0004 384.9864 401.0984 413.6860 424.2243 433.6192 452.0034 474.0628 480.1323 503.5096 526.6055 529.5434 555.7926 560.8407 568.3383 596.8687 622.6846 632.3546 665.0882 693.0446 710.8374 743.4177 750.7773 772.4249 777.5678 798.5610 811.0241 840.4124 853.3471 871.0403 875.8348 892.6882 899.4246 909.2866 915.5038 934.5969 938.7086 952.4147 962.0239 973.6599 990.1618 1001.8231 1007.5545 1026.7686 1032.8142 1042.0509 1042.9714 1046.7091 1070.1099 1076.0419 1094.4215 1099.9064 1106.2525 1112.0415 1118.3796 1128.2934 1130.8910 1148.8233 1166.3169 1179.8509 1187.1032 1189.8380 1200.6993 1212.2593 1213.6041 1217.2454 1235.6370 1255.1147 1260.7473 1266.8468 1270.0571 1279.2403 1286.6299 1292.7925 1300.1738 1301.7331 1309.7636 1312.5038 1321.1033 1326.0707 1327.6795 1336.2861 1346.0400 1348.2768 1351.9333 1360.5411 1367.5020 1391.9227 1392.4148 1436.4100 1446.2085 1459.9278 1464.6732 1465.9861 1466.4839 1468.3997 1471.7597 1475.6020 1481.3347 1483.7633 1487.9481 1490.8281 1551.7794 1575.6490 1671.3842 2935.1798 2950.7253 2952.8631 2969.4631 2973.6973 2976.3119 2981.1654 2983.9132 2984.9736 2986.3455 2990.0476 2992.0128 3001.4713 3006.8257 3021.6389 3028.8439 3034.4762 3040.5359 3042.0425 3052.9507 3064.9019 3068.1476 3068.4638 3073.4289 3078.5634 3095.4817 3101.8461 3102.8073 3514.0035 3568.7415 6.6378 10.3067 4.5738 4.8418 4.5061 3.3674 5.1793 4.3886 3.7222 3.7141 2.1132 2.7187 1.4233 3.3803 4.3708 2.6853 1.3926 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