Gaussian 09 GINC-KIMIK2066 CBGUSER 000065529 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.20149999999984 0 1 AuxInfo=1/0/N:17,22,13,11,15,19,20,14,16,12,9,21,6,7,10,18,4,5,8,2,1,3/CRV:16.3,22.1/rA:52OOO1CCCCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s1s4;s6;s8s10;s9s11;s5;s7;s9;s5;s3s8;s15s18;s14;s2s16s20;s8;s4;s6;s7;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s22;s22;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1515.inp" -scrdir="/scratch/" chk=000065529.chk nprocshared=4 mem=3GB #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 000065529 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 16 16 16 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 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 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 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 (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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 20 20 20 21 22 22 22 10 51 21 52 18 5 6 10 23 9 14 17 7 11 24 8 15 25 12 18 22 13 16 26 12 27 13 28 29 30 31 32 33 20 34 35 19 36 37 21 38 39 40 41 42 19 43 44 21 45 46 47 48 49 50 1.4208 0.9722 1.424 0.9724 1.2238 1.581 1.5675 1.5635 1.0994 1.5677 1.5564 1.5509 1.5347 1.5361 1.0949 1.5408 1.525 1.1048 1.5291 1.5209 1.54 1.5366 1.5426 1.1 1.5452 1.0964 1.5239 1.0969 1.0966 1.0984 1.0973 1.097 1.0966 1.5243 1.0956 1.0993 1.5367 1.0944 1.0953 1.526 1.0961 1.0979 1.0927 1.0939 1.0969 1.5206 1.0938 1.0921 1.5239 1.097 1.0963 1.0968 1.0954 1.0966 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 21 5 5 5 6 6 10 4 4 4 9 9 14 4 4 4 7 7 11 6 6 6 8 8 15 7 7 7 12 12 18 5 5 5 13 13 16 1 1 1 4 4 12 6 6 6 13 13 28 8 8 8 10 10 30 9 9 9 11 11 32 5 5 5 20 20 34 7 7 7 19 19 36 9 9 9 21 21 38 5 5 5 40 40 41 3 3 8 15 15 15 18 18 43 14 14 14 21 21 45 2 2 2 16 16 20 8 8 8 48 48 49 1 2 4 4 4 4 4 4 5 5 5 5 5 5 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 17 17 17 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 51 52 6 10 23 10 23 23 9 14 17 14 17 17 7 11 24 11 24 24 8 15 25 15 25 25 12 18 22 18 22 22 13 16 26 16 26 26 4 12 27 12 27 27 13 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 20 34 35 34 35 35 19 36 37 36 37 37 21 38 39 38 39 39 40 41 42 41 42 42 8 19 19 18 43 44 43 44 44 21 45 46 45 46 46 16 20 47 20 47 47 48 49 50 49 50 50 107.9071 107.5719 112.2438 116.3528 106.2342 112.6444 104.6762 103.3254 109.1537 112.0325 112.5574 108.4859 108.209 106.2434 107.9896 111.5701 109.6193 110.5155 109.3291 107.7996 112.5431 120.3531 106.0051 104.061 108.2012 104.9981 107.9842 97.7627 115.9642 115.8729 112.9824 105.5836 111.915 112.96 108.116 110.6656 106.7761 106.0045 113.1448 108.7941 105.7776 114.0257 107.9529 106.6115 112.9336 109.6318 110.0038 108.4458 109.4774 106.1088 112.8925 109.1158 109.7562 108.4203 110.3516 106.058 113.1951 109.8685 109.6155 109.1618 108.9838 105.7419 114.0337 110.9193 108.9723 109.3956 107.7042 105.4065 102.5052 112.6991 111.8169 110.8119 111.3108 107.7142 112.1947 111.7461 109.6547 109.1007 108.9616 104.8981 112.8723 111.882 110.8661 107.6851 107.1135 106.0633 124.7933 123.925 111.2599 102.9047 111.1244 111.6241 108.8599 111.0765 110.9598 111.0435 109.7492 110.9818 109.3466 110.3136 105.237 109.5816 109.5931 107.2821 111.6451 109.5094 109.1271 112.8051 110.2014 112.469 106.2554 107.3137 107.459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D196 D197 D198 51 51 51 52 52 52 6 6 6 10 10 10 23 23 23 5 5 5 10 10 10 23 23 23 5 5 5 6 6 6 23 23 23 4 4 4 14 14 14 17 17 17 4 4 4 9 9 9 17 17 17 4 4 4 9 9 9 14 14 14 4 4 4 11 11 11 24 24 24 4 4 4 7 7 7 24 24 24 6 6 6 15 15 15 25 25 25 6 6 6 8 8 8 25 25 25 7 7 7 18 18 18 22 22 22 7 7 12 12 22 22 7 7 7 12 12 12 18 18 18 5 5 5 16 16 16 26 26 26 5 5 5 13 13 13 26 26 26 1 1 1 4 4 4 27 27 27 6 6 6 28 28 28 29 29 29 5 5 5 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 3 3 3 8 8 8 14 14 14 45 45 45 46 46 46 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 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 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 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 10 10 10 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 4 12 27 16 20 47 9 14 17 9 14 17 9 14 17 7 11 24 7 11 24 7 11 24 1 12 27 1 12 27 1 12 27 13 16 26 13 16 26 13 16 26 20 34 35 20 34 35 20 34 35 40 41 42 40 41 42 40 41 42 8 15 25 8 15 25 8 15 25 13 28 29 13 28 29 13 28 29 12 18 22 12 18 22 12 18 22 19 36 37 19 36 37 19 36 37 10 30 31 10 30 31 10 30 31 3 19 3 19 3 19 48 49 50 48 49 50 48 49 50 11 32 33 11 32 33 11 32 33 21 38 39 21 38 39 21 38 39 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 21 45 46 21 45 46 21 45 46 18 43 44 18 43 44 18 43 44 2 20 47 2 20 47 2 20 47 15 43 44 15 43 44 2 16 47 2 16 47 2 16 47 -175.1949 56.9844 -57.2178 57.8785 -179.2894 -60.9306 -54.4425 -174.6184 65.7215 173.7362 53.5603 -66.0998 59.3972 -60.7786 179.5612 174.9719 53.3311 -66.002 -51.3773 -173.0181 67.6488 60.1789 -61.4619 179.2049 52.7849 177.825 -63.9165 -78.8509 46.1892 164.4477 168.7582 -66.2017 52.0568 54.7163 -70.9855 172.0362 177.0494 51.3476 -65.6307 -68.0869 166.2114 49.233 67.2516 -56.7854 -172.3903 -53.3126 -177.3496 67.0455 -169.454 66.509 -49.0959 -48.0051 73.6453 -168.177 72.7025 -165.647 -47.4693 -170.9697 -49.3192 68.8584 61.8414 -174.9344 -56.2514 -175.8677 -52.6434 66.0395 -57.3689 65.8554 -175.4617 -51.6301 -172.6739 71.0078 -171.7969 67.1592 -49.159 68.7761 -52.2677 -168.5859 -63.8838 175.6329 64.0437 164.2036 43.7203 -67.8689 52.9076 -67.5756 -179.1648 -172.3315 68.5076 -53.0065 -45.1266 -164.2875 74.1984 68.4804 -50.6805 -172.1946 54.9926 -65.6293 178.5509 163.3694 42.7475 -73.0723 -74.6249 164.7532 48.9334 154.1251 -27.5217 39.7669 -141.8799 -86.0903 92.2629 63.1694 -178.258 -58.3816 -171.4116 -52.8389 67.0375 -43.7952 74.7775 -165.3461 -54.881 -177.1944 67.0179 72.0698 -50.2436 -166.0313 -173.0022 64.6844 -51.1033 -53.5627 69.3411 -174.7853 -179.9337 -57.0299 58.8437 64.6553 -172.4409 -56.5673 79.0546 -159.9274 -44.1739 -48.2662 72.7519 -171.4947 -167.2889 -46.2709 69.4826 52.9453 175.6518 -69.3065 174.6602 -62.6334 52.4083 -69.9858 52.7206 167.7623 56.2014 177.2166 -66.8866 -178.9461 -57.9308 57.9659 -64.8643 56.1509 172.0477 26.1425 -90.2196 145.3313 146.6176 30.2554 -94.1937 -93.536 150.1019 25.6528 176.0577 54.4508 -66.5196 51.6736 -69.9334 169.0962 -62.3223 176.0708 55.1004 179.713 -62.3193 60.144 1.3428 119.3106 -118.2262 -176.7517 -55.1515 66.0413 61.9964 -176.4034 -55.2106 -53.2801 68.3201 -170.4871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 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= 18528 NPrTT= 92358 LenC2= 16936 LenP2D= 54180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.13D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00251 0.00303 0.00447 0.00513 0.00549 0.00644 0.00666 0.00692 0.00758 0.00805 0.01285 0.01376 0.01396 0.01736 0.01840 0.02235 0.02377 0.02703 0.03031 0.03326 0.03613 0.03694 0.03863 0.04055 0.04085 0.04212 0.04278 0.04397 0.04498 0.04568 0.04687 0.04710 0.04774 0.04808 0.04861 0.04901 0.04991 0.05093 0.05170 0.05260 0.05302 0.05336 0.05353 0.05456 0.05492 0.05562 0.05635 0.05674 0.05798 0.05934 0.06108 0.06156 0.06624 0.06761 0.06907 0.07342 0.07444 0.07658 0.07919 0.08076 0.08246 0.08271 0.08332 0.08367 0.08437 0.08511 0.08692 0.08766 0.09282 0.09381 0.10546 0.10987 0.12007 0.12856 0.13097 0.13839 0.14488 0.15259 0.15529 0.15899 0.15964 0.15973 0.16004 0.16014 0.16058 0.16311 0.16754 0.17028 0.17634 0.18592 0.19207 0.19445 0.20326 0.22272 0.22624 0.23557 0.24990 0.25705 0.26225 0.26497 0.26794 0.27281 0.27588 0.27695 0.27923 0.28166 0.28372 0.28660 0.28783 0.29206 0.29263 0.29547 0.29785 0.30085 0.30375 0.31800 0.33079 0.33575 0.33743 0.33775 0.33845 0.33913 0.33928 0.33987 0.34005 0.34022 0.34027 0.34042 0.34046 0.34067 0.34073 0.34095 0.34122 0.34140 0.34194 0.34242 0.34257 0.34267 0.34388 0.34510 0.34533 0.34651 0.34875 0.35292 0.39735 0.42081 0.52397 0.52938 0.92295 RFO step: Lambda=-6.42615318D-07. 1 2 3 0.00145821 0.00000144 0.00000000 0.00000117 0.00000055 0.00000055 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 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 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 D196 D197 D198 2.80905 1.87299 2.79313 1.87317 2.37091 2.98376 2.96401 2.94203 2.10440 2.97884 2.95173 2.94025 2.91334 2.93095 2.09367 2.93989 2.93505 2.11110 2.90841 2.91033 2.95587 2.92960 2.93868 2.10305 2.93945 2.10181 2.92028 2.09295 2.09882 2.09535 2.09593 2.09559 2.09182 2.92016 2.08902 2.09905 2.94257 2.08514 2.08972 2.91246 2.09113 2.09953 2.08487 2.07954 2.09401 2.92374 2.09222 2.08826 2.89778 2.08979 2.09268 2.10696 2.08827 2.08932 2.08107 1.88145 1.89642 1.96053 2.01320 1.85167 2.00087 1.82340 1.78672 1.89204 1.94904 1.97124 1.88669 1.89402 1.86847 1.89034 1.92286 1.91453 1.92747 1.90509 1.90344 1.97161 2.10869 1.85015 1.81854 1.84669 1.84983 1.89829 1.76359 1.98259 2.02892 1.95775 1.82627 1.94513 1.97234 1.84799 1.94811 1.87941 1.86363 1.91616 1.93408 1.87728 1.98550 1.87782 1.86846 1.98122 1.91064 1.89112 1.90999 1.91306 1.85340 1.96001 1.90185 1.94079 1.89098 1.91498 1.85131 1.96477 1.91213 1.90822 1.91160 1.90798 1.85594 1.99787 1.91483 1.87474 1.93103 1.89222 1.84592 1.79336 1.96319 1.93781 1.95671 1.94144 1.87254 1.95935 1.94856 1.89449 1.88358 1.91582 1.85939 1.97095 1.92779 1.91082 1.87192 1.87624 1.90430 2.20685 2.18871 1.88762 1.84641 1.95104 1.99938 1.88104 1.92619 1.85755 1.92254 1.92880 1.94868 1.90682 1.89241 1.86308 1.94875 1.86152 1.91234 1.94246 1.89757 1.90050 1.95431 1.90619 1.93352 1.87590 1.90268 1.88926 3.02836 0.82046 -1.21643 0.99326 3.11871 -1.11002 -1.01332 -3.08997 1.08614 2.93296 0.85630 -1.25077 0.96867 -1.10798 3.06813 3.08074 0.97083 -1.12471 -0.85960 -2.96950 1.21814 1.08144 -1.02846 -3.12401 0.93534 3.11387 -1.10271 -1.38301 0.79552 2.86213 2.93730 -1.16736 0.89925 0.98888 -1.22150 3.02763 3.10445 0.89407 -1.13999 -1.15801 2.91480 0.88074 1.13919 -1.04352 -3.04206 -0.94064 -3.12335 1.16129 -2.97799 1.12249 -0.87606 -0.91171 1.18438 -3.00146 1.18662 -3.00048 -0.90313 -3.06406 -0.96798 1.12937 1.01995 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0.00035 0.00024 0.00002 -0.00020 0.00022 0.00004 -0.00031 -0.00011 0.00021 -0.00029 -0.00011 0.00022 0.00008 0.00025 0.00015 -0.00006 -0.00013 -0.00015 -0.00012 -0.00026 -0.00032 0.00029 -0.00054 0.00051 0.00025 0.00024 0.00050 -0.00052 0.00006 -0.00014 -0.00023 0.00010 0.00027 0.00002 -0.00032 -0.00017 0.00010 -0.00009 -0.00001 0.00005 0.00003 0.00005 -0.00003 -0.00030 -0.00018 0.00034 0.00014 -0.00011 0.00012 -0.00010 -0.00007 0.00000 0.00027 -0.00024 0.00014 0.00022 0.00004 -0.00022 0.00004 -0.00017 0.00007 0.00008 0.00026 -0.00036 -0.00034 -0.00006 0.00039 0.00002 0.00004 -0.00002 -0.00013 -0.00011 0.00021 -0.00004 -0.00009 -0.00022 -0.00019 0.00024 0.00033 -0.00003 0.00011 -0.00008 -0.00017 0.00008 0.00008 0.00011 0.00005 -0.00014 0.00026 -0.00025 -0.00004 0.00005 -0.00031 0.00028 0.00011 0.00024 0.00007 -0.00009 -0.00033 0.00001 -0.00012 0.00057 0.00018 -0.00029 -0.00021 -0.00016 -0.00375 -0.00361 -0.00388 -0.00060 -0.00049 -0.00031 0.00088 0.00044 0.00098 0.00151 0.00107 0.00161 0.00114 0.00070 0.00123 -0.00040 -0.00031 -0.00036 -0.00088 -0.00079 -0.00084 -0.00058 -0.00049 -0.00054 0.00114 0.00133 0.00115 0.00151 0.00171 0.00153 0.00133 0.00152 0.00134 -0.00074 -0.00142 -0.00109 -0.00045 -0.00112 -0.00079 -0.00067 -0.00135 -0.00102 0.00172 0.00147 0.00149 0.00127 0.00102 0.00104 0.00127 0.00102 0.00104 -0.00055 -0.00088 -0.00068 -0.00034 -0.00068 -0.00047 -0.00022 -0.00056 -0.00035 0.00008 0.00028 0.00017 0.00020 0.00040 0.00029 0.00037 0.00057 0.00046 -0.00031 -0.00028 -0.00027 -0.00023 -0.00021 -0.00020 -0.00049 -0.00046 -0.00045 0.00026 0.00116 0.00094 -0.00002 0.00089 0.00067 0.00022 0.00113 0.00091 -0.00064 -0.00041 -0.00083 -0.00029 -0.00006 -0.00048 -0.00056 -0.00033 -0.00075 0.00038 0.00051 0.00028 -0.00052 -0.00038 -0.00062 -0.00018 -0.00005 -0.00028 -0.00156 -0.00119 -0.00078 -0.00041 -0.00128 -0.00091 -0.00184 -0.00190 -0.00162 -0.00155 -0.00160 -0.00133 -0.00172 -0.00178 -0.00150 0.00020 -0.00003 -0.00016 0.00111 0.00088 0.00075 0.00079 0.00055 0.00042 0.00055 0.00042 0.00069 -0.00022 -0.00035 -0.00009 0.00005 -0.00008 0.00018 -0.00141 -0.00173 -0.00157 -0.00152 -0.00183 -0.00167 -0.00119 -0.00150 -0.00134 0.00024 0.00028 0.00047 0.00018 0.00023 0.00041 0.00019 0.00024 0.00043 -0.00048 -0.00041 -0.00025 -0.00024 -0.00016 0.00000 -0.00023 -0.00016 0.00001 -0.00050 -0.00057 -0.00050 -0.00031 -0.00039 -0.00032 -0.00009 -0.00016 -0.00010 0.00026 -0.00006 0.00020 0.00030 -0.00002 0.00024 0.00018 -0.00014 0.00012 0.00149 0.00155 0.00147 0.00113 0.00119 0.00110 -0.00036 -0.00012 -0.00058 -0.00025 -0.00002 -0.00047 -0.00044 -0.00021 -0.00067 2.80848 1.87313 2.79290 1.87335 2.37096 2.98395 2.96376 2.94215 2.10442 2.97902 2.95178 2.94009 2.91328 2.93103 2.09375 2.94007 2.93483 2.11125 2.90852 2.91053 2.95530 2.92976 2.93867 2.10313 2.93961 2.10182 2.92033 2.09294 2.09880 2.09524 2.09603 2.09557 2.09185 2.92029 2.08911 2.09908 2.94284 2.08499 2.08986 2.91246 2.09107 2.09952 2.08489 2.07953 2.09398 2.92390 2.09224 2.08827 2.89786 2.08977 2.09263 2.10705 2.08833 2.08946 2.08101 1.88198 1.89666 1.96068 2.01307 1.85170 2.00044 1.82354 1.78707 1.89229 1.94906 1.97103 1.88691 1.89407 1.86816 1.89024 1.92306 1.91424 1.92736 1.90531 1.90353 1.97186 2.10884 1.85009 1.81842 1.84653 1.84972 1.89803 1.76326 1.98288 2.02838 1.95826 1.82652 1.94537 1.97284 1.84747 1.94817 1.87927 1.86340 1.91626 1.93435 1.87730 1.98518 1.87766 1.86855 1.98113 1.91062 1.89117 1.91002 1.91311 1.85337 1.95971 1.90167 1.94114 1.89112 1.91488 1.85143 1.96467 1.91206 1.90822 1.91188 1.90775 1.85608 1.99809 1.91487 1.87452 1.93107 1.89206 1.84599 1.79344 1.96345 1.93745 1.95637 1.94138 1.87293 1.95937 1.94860 1.89447 1.88345 1.91572 1.85960 1.97091 1.92770 1.91060 1.87173 1.87648 1.90463 2.20682 2.18883 1.88754 1.84625 1.95111 1.99946 1.88115 1.92624 1.85741 1.92280 1.92855 1.94864 1.90687 1.89210 1.86336 1.94886 1.86176 1.91241 1.94237 1.89724 1.90051 1.95420 1.90676 1.93370 1.87562 1.90248 1.88911 3.02461 0.81685 -1.22031 0.99266 3.11822 -1.11033 -1.01243 -3.08953 1.08712 2.93447 0.85738 -1.24916 0.96981 -1.10728 3.06937 3.08034 0.97052 -1.12507 -0.86048 -2.97030 1.21730 1.08086 -1.02896 -3.12455 0.93648 3.11520 -1.10156 -1.38150 0.79723 2.86365 2.93862 -1.16584 0.90059 0.98813 -1.22292 3.02654 3.10400 0.89295 -1.14078 -1.15868 2.91345 0.87972 1.14091 -1.04205 -3.04057 -0.93938 -3.12233 1.16233 -2.97673 1.12350 -0.87502 -0.91226 1.18350 -3.00214 1.18628 -3.00115 -0.90360 -3.06429 -0.96853 1.12902 1.02004 -3.09424 -0.99443 3.12719 -0.98709 1.11273 -1.06337 1.10554 -3.07783 -0.90382 -3.04350 1.22561 -2.99126 1.15225 -0.86183 1.19823 -0.94146 -2.95553 -1.09244 3.04777 1.10180 2.87035 0.72738 -1.21858 0.92414 -1.21883 3.11839 -2.93344 1.24246 -0.85661 -0.69415 -2.80144 1.38267 1.24975 -0.85754 -2.95661 0.96504 -1.13001 3.11840 2.93898 0.84393 -1.19084 -1.24347 2.94467 0.90989 2.65780 -0.48642 0.60789 -2.53633 -1.56221 1.57675 1.00382 3.07942 -1.12410 -3.11748 -1.04188 1.03778 -0.90334 1.17226 -3.03126 -0.95219 -3.08396 1.17159 1.27228 -0.85949 -2.88712 -2.97115 1.18026 -0.84737 -0.93726 1.18045 -3.05808 3.13636 -1.02912 1.01554 1.08701 -3.07847 -1.03380 1.32458 -2.85744 -0.84342 -0.84442 1.25675 -3.01242 -2.91606 -0.81489 1.19912 0.91097 3.04284 -1.21308 3.05098 -1.10032 0.92693 -1.20622 0.92566 2.95292 0.99892 3.10767 -1.10445 -3.10987 -1.00112 1.06995 -1.09303 1.01572 3.08678 0.37990 -1.66302 2.50550 2.49204 0.44913 -1.66553 -1.69418 2.54609 0.43143 3.04129 0.96293 -1.13006 0.88664 -1.19171 2.99848 -1.13329 3.07154 0.97855 -3.07470 -0.98519 1.03646 0.06949 2.15899 -2.10254 -3.10335 -0.97368 1.11737 1.05814 -3.09538 -1.00433 -0.96631 1.16336 -3.02877 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000027 0.009813 0.001458 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.179176e-06 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 20 20 20 21 22 22 22 10 51 21 52 18 5 6 10 23 9 14 17 7 11 24 8 15 25 12 18 22 13 16 26 12 27 13 28 29 30 31 32 33 20 34 35 19 36 37 21 38 39 40 41 42 19 43 44 21 45 46 47 48 49 50 1.4865 0.9911 1.4781 0.9912 1.2546 1.5789 1.5685 1.5569 1.1136 1.5763 1.562 1.5559 1.5417 1.551 1.1079 1.5557 1.5532 1.1171 1.5391 1.5401 1.5642 1.5503 1.5551 1.1129 1.5555 1.1122 1.5453 1.1075 1.1106 1.1088 1.1091 1.1089 1.1069 1.5453 1.1055 1.1108 1.5571 1.1034 1.1058 1.5412 1.1066 1.111 1.1033 1.1004 1.1081 1.5472 1.1072 1.1051 1.5334 1.1059 1.1074 1.115 1.1051 1.1056 1.1013 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 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 10 21 5 5 5 6 6 10 4 4 4 9 9 14 4 4 4 7 7 11 6 6 6 8 8 15 7 7 7 12 12 18 5 5 5 13 13 16 1 1 1 4 4 12 6 6 6 13 13 28 8 8 8 10 10 30 9 9 9 11 11 32 5 5 5 20 20 34 7 7 7 19 19 36 9 9 9 21 21 38 5 5 5 40 40 41 3 3 8 15 15 15 18 18 43 14 14 14 21 21 45 2 2 2 16 16 20 8 8 8 48 48 49 1 2 4 4 4 4 4 4 5 5 5 5 5 5 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 17 17 17 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 51 52 6 10 23 10 23 23 9 14 17 14 17 17 7 11 24 11 24 24 8 15 25 15 25 25 12 18 22 18 22 22 13 16 26 16 26 26 4 12 27 12 27 27 13 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 20 34 35 34 35 35 19 36 37 36 37 37 21 38 39 38 39 39 40 41 42 41 42 42 8 19 19 18 43 44 43 44 44 21 45 46 45 46 46 16 20 47 20 47 47 48 49 50 49 50 50 107.7993 108.6567 112.3304 115.348 106.0928 114.6414 104.4729 102.3717 108.4062 111.6718 112.9436 108.0995 108.5195 107.0556 108.3088 110.1717 109.6943 110.4361 109.1537 109.0592 112.965 120.8191 106.0057 104.1947 105.8073 105.9876 108.7639 101.0461 113.594 116.2483 112.1708 104.6375 111.448 113.0067 105.882 111.6186 107.6822 106.7781 109.7877 110.8147 107.5601 113.7608 107.5914 107.0546 113.5156 109.4716 108.3532 109.4342 109.6103 106.1919 112.3001 108.9682 111.1994 108.3449 109.7204 106.0721 112.5731 109.5569 109.3331 109.5267 109.3193 106.3378 114.4696 109.7119 107.4148 110.6399 108.4164 105.7633 102.752 112.4824 111.0285 112.111 111.2362 107.2885 112.2624 111.6445 108.5461 107.9212 109.7686 106.535 112.9272 110.4543 109.4822 107.2532 107.5006 109.1084 126.4432 125.4041 108.1525 105.7918 111.7861 114.5558 107.7756 110.3628 106.4299 110.1532 110.5119 111.6513 109.2529 108.427 106.7467 111.6554 106.657 109.5691 111.2946 108.7225 108.8908 111.9739 109.2164 110.7825 107.4814 109.0158 108.2468 -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 = -0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D196 D197 51 51 51 52 52 52 6 6 6 10 10 10 23 23 23 5 5 5 10 10 10 23 23 23 5 5 5 6 6 6 23 23 23 4 4 4 14 14 14 17 17 17 4 4 4 9 9 9 17 17 17 4 4 4 9 9 9 14 14 14 4 4 4 11 11 11 24 24 24 4 4 4 7 7 7 24 24 24 6 6 6 15 15 15 25 25 25 6 6 6 8 8 8 25 25 25 7 7 7 18 18 18 22 22 22 7 7 12 12 22 22 7 7 7 12 12 12 18 18 18 5 5 5 16 16 16 26 26 26 5 5 5 13 13 13 26 26 26 1 1 1 4 4 4 27 27 27 6 6 6 28 28 28 29 29 29 5 5 5 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 3 3 3 8 8 8 14 14 14 45 45 45 46 46 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 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 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 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 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 20 20 10 10 10 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 21 21 21 21 21 21 21 21 4 12 27 16 20 47 9 14 17 9 14 17 9 14 17 7 11 24 7 11 24 7 11 24 1 12 27 1 12 27 1 12 27 13 16 26 13 16 26 13 16 26 20 34 35 20 34 35 20 34 35 40 41 42 40 41 42 40 41 42 8 15 25 8 15 25 8 15 25 13 28 29 13 28 29 13 28 29 12 18 22 12 18 22 12 18 22 19 36 37 19 36 37 19 36 37 10 30 31 10 30 31 10 30 31 3 19 3 19 3 19 48 49 50 48 49 50 48 49 50 11 32 33 11 32 33 11 32 33 21 38 39 21 38 39 21 38 39 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 21 45 46 21 45 46 21 45 46 18 43 44 18 43 44 18 43 44 2 20 47 2 20 47 2 20 47 15 43 44 15 43 44 2 16 47 2 16 47 2 16 173.5123 47.0087 -69.6963 56.9094 178.6889 -63.5995 -58.0588 -177.0425 62.2314 168.0463 49.0626 -71.6636 55.5009 -63.4828 175.791 176.5132 55.6246 -64.4411 -49.2515 -170.1401 69.7942 61.9619 -58.9267 -178.9923 53.591 178.4116 -63.1807 -79.2405 45.58 163.9878 168.2947 -66.8848 51.523 56.6584 -69.9868 173.4703 177.8717 51.2265 -65.3164 -66.3492 167.0056 50.4627 65.2706 -59.7895 -174.2974 -53.895 -178.955 66.537 -170.6263 64.3137 -50.1943 -52.2369 67.86 -171.971 67.9883 -171.9147 -51.7458 -175.558 -55.461 64.7079 58.439 -177.3033 -56.9865 179.1635 -56.5787 63.738 -60.9477 63.3101 -176.3731 -51.7672 -174.3636 70.2376 -171.3729 66.0307 -49.3681 68.6814 -53.915 -169.3138 -62.6072 174.5577 63.0749 164.4602 41.6251 -69.8578 52.9369 -69.8982 178.6189 -168.0371 71.2108 -49.0328 -39.7553 -160.5075 79.249 71.6373 -49.1148 -169.3584 55.2708 -64.7741 178.6552 168.4208 48.3759 -68.1948 -71.2352 168.72 52.1492 152.3701 -27.8015 34.8743 -145.2973 -89.4349 90.3936 57.6202 176.5464 -64.3136 -178.5301 -59.6038 59.5362 -51.6585 67.2677 -173.5923 -54.5678 -176.6959 67.1367 72.8327 -49.2954 -165.4627 -170.2794 67.5925 -48.5748 -53.7327 67.6104 -175.2542 179.7128 -58.9441 58.1912 62.2784 -176.3785 -59.2432 75.974 -163.6199 -48.2348 -48.2946 72.1114 -172.5034 -167.01 -46.6039 68.7813 52.1809 174.326 -69.5315 174.7979 -63.0569 53.0855 -69.1225 53.0227 169.1651 57.2614 178.08 -63.2665 -178.1689 -57.3503 61.3032 -62.6132 58.2054 176.8589 21.7948 -95.2512 143.5836 142.8017 25.7556 -95.4095 -97.0642 145.8897 24.7246 174.2378 55.175 -64.7594 50.7838 -68.2789 171.7867 -64.9427 175.9945 56.0601 -176.2524 -56.5361 59.3009 3.9169 123.6332 -120.5297 -177.7883 -55.7807 64.054 60.6411 -177.3513 -57.5166 -55.3401 66.6676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.20149999999984 AuxInfo=1/0/N:17,22,13,11,15,19,20,14,16,12,9,21,6,7,10,18,4,5,8,2,1,3/CRV:16.3,22.1/rA:52OOO1CCCCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s1s4;s6;s8s10;s9s11;s5;s7;s9;s5;s3s8;s15s18;s14;s2s16s20;s8;s4;s6;s7;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s22;s22;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4991777 0.1869879 0.1776004 -9.93694 -9.90840 -9.90500 -9.90002 -9.89767 -9.89739 -9.89365 -9.89334 -9.89311 -9.89186 -9.88413 -9.88353 -9.88322 -9.88244 -9.88162 -9.88011 -9.86089 -0.96451 -0.94770 -0.93878 -0.79669 -0.77193 -0.72526 -0.71711 -0.69584 -0.67998 -0.66317 -0.64299 -0.62292 -0.59866 -0.59172 -0.57388 -0.55704 -0.54224 -0.52020 -0.51072 -0.50065 -0.47630 -0.46804 -0.45356 -0.44942 -0.42727 -0.42037 -0.41812 -0.41608 -0.40498 -0.39833 -0.39354 -0.38650 -0.37436 -0.36861 -0.35977 -0.35859 -0.35422 -0.34403 -0.34266 -0.34019 -0.33733 -0.33329 -0.32043 -0.31671 -0.31331 -0.31111 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0.30056 -0.34453 -0.25560 -0.06306 0.00703 0.07769 0.00920 -0.16708 0.07235 0.10262 -0.07581 0.17673 -0.02472 0.21143 -0.09123 0.05605 0.04668 -0.17478 -0.02073 0.15644 0.22339 0.23359 0.02244 -0.05863 0.05105 0.27630 0.04918 0.21249 0.25238 0.31955 -0.04461 0.17148 -0.30983 0.40752 -0.32274 0.31030 -0.93113 0.47365 -0.58465 -0.44797 -0.32263 -0.08183 -0.06764 0.14312 0.12757 -0.39805 -0.38705 -0.67106 -0.31048 -0.03775 -0.80185 0.58661 -0.57824 -0.15518 -0.52556 -0.56816 0.15330 0.21092 -0.41706 -0.35017 -0.23198 -0.06539 0.32089 -0.03146 0.10443 0.09754 -0.09464 0.04816 -0.24080 0.11355 -0.00569 -0.07257 0.19247 -0.05882 -0.03036 0.13175 -0.09365 -0.00833 0.12266 -0.24318 -0.05138 -0.12498 -0.13453 -0.25633 -0.02143 -0.09398 0.32190 0.07511 -0.02011 0.07340 0.05791 -0.03895 0.15363 -0.02733 -0.31358 0.06418 0.07087 -0.04190 0.34165 -0.00968 -0.01500 0.00840 0.00067 -0.01757 -0.02221 -0.01854 0.00249 0.02229 -0.02620 0.00097 -0.00328 0.00165 0.00276 -0.02530 0.00203 0.00058 -0.03376 0.00802 0.00195 0.00106 0.00205 0.00001 0.00000 0.00031 0.00002 0.00000 0.00012 0.00001 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00009 0.00000 0.00000 0.00000 0.00001 -0.00014 0.00002 0.00002 0.00007 -0.00003 0.00001 0.00075 0.13702 -0.00552 -0.02624 0.04138 -0.01262 -0.02041 -0.05809 -0.01373 0.00831 -0.01453 -0.06851 -0.00257 0.05824 0.01544 -0.04328 -0.06294 -0.05516 -0.01301 0.01755 0.08544 -0.16754 0.01250 0.00047 0.00655 0.01828 0.02790 0.00159 0.00731 -0.02240 -0.00286 0.03163 -0.01421 0.01518 -0.04539 -0.02240 0.00112 0.02370 0.02070 -0.00811 0.04075 0.00770 0.01885 0.02140 0.02583 -0.02517 0.03762 0.00260 0.00617 -0.01273 0.00458 -0.05784 -0.02310 0.04307 -0.08882 0.04222 0.03459 0.02948 0.00013 0.00556 0.00016 -0.00031 -0.00882 0.13022 -0.00332 0.00021 -0.00703 -0.00189 -0.02130 -0.01318 -0.03216 -0.01333 -0.02056 0.02085 0.01565 0.00534 0.00763 0.03714 -0.03359 0.00902 -0.00089 0.00625 0.03495 -0.00259 0.00854 0.00707 -0.04374 0.02316 0.00885 -0.00601 0.02802 0.03044 0.04943 -0.01919 -0.00832 -0.02175 0.04190 -0.01438 -0.04106 -0.02234 0.02604 0.01445 -0.00595 -0.00757 0.02025 0.00830 -0.00047 0.01485 -0.00705 -0.01866 0.02564 0.01737 0.00308 -0.01588 -0.01153 0.00988 0.01200 -0.00244 0.01165 0.02075 -0.01483 0.03778 0.05635 0.00860 0.06736 -0.00238 -0.01185 -0.01456 0.02262 0.03177 -0.01843 -0.00747 0.01631 0.01996 0.00867 -0.01469 0.01202 0.02682 -0.00956 -0.00335 -0.00718 0.03069 0.04948 -0.00402 0.02450 -0.00167 -0.00194 0.06011 -0.01525 0.06341 -0.04410 0.05711 0.01507 -0.06362 -0.07483 -0.05030 -0.06075 -0.00849 0.00959 0.04923 -0.13527 0.03969 -0.05986 0.09880 -0.10868 0.07043 -0.24027 0.08747 0.08401 0.08736 -0.13811 -0.10717 -0.04511 -0.19015 0.31698 -0.33588 -0.06189 -0.00383 -0.05625 0.06409 0.06011 0.09714 0.16252 -0.18947 -0.12029 0.08222 0.26277 0.24373 -0.20080 -0.14294 0.10944 0.12311 -0.02921 0.48197 0.37008 -0.25867 0.00084 -0.02574 -0.38643 0.04340 0.50419 -0.07441 -0.13095 0.28229 -0.06709 -0.27538 -0.35172 0.05490 -0.06673 0.06872 0.13796 0.03462 -0.01176 -0.04756 0.23791 0.03889 0.18275 0.10970 -0.05091 -0.00896 -0.03491 -0.00044 -0.05340 -0.03922 -0.08079 -0.15117 -0.05082 0.01621 0.10956 0.15881 -0.07561 0.05571 -0.01918 0.56434 -0.01772 0.00103 0.00201 -0.00185 -0.00210 0.00273 0.00097 0.00026 0.00693 -0.00226 -0.00005 -0.00367 0.00195 -0.00029 -0.00365 0.00148 0.00039 0.00180 -0.00176 0.00106 -0.01928 -0.02041 0.00140 0.00001 0.00001 0.00051 0.00002 -0.00005 0.00024 0.00010 -0.00015 -0.00010 0.00003 0.00007 0.00011 0.00071 0.00002 0.00003 0.00009 0.00001 -0.00052 0.00030 0.00021 0.00145 0.00023 -0.00013 0.00002 0.01045 -0.00294 -0.00962 0.01388 -0.00420 -0.00556 -0.02086 -0.00211 -0.00021 -0.00597 -0.03020 -0.00022 0.03248 0.01278 -0.02287 -0.03662 -0.02817 -0.00754 0.01382 0.05437 -0.10905 0.00841 -0.00284 0.00347 0.01065 0.02048 0.00184 0.00667 -0.01847 0.00338 0.01719 -0.01326 0.01687 -0.03498 -0.01548 -0.00903 0.01149 0.01249 -0.01061 0.02831 0.01058 0.00566 0.02438 0.00595 -0.02834 0.03226 0.00408 0.00765 0.00141 -0.00362 -0.04724 -0.00091 0.02653 -0.09620 0.02645 0.02869 0.03813 0.00160 0.01476 0.00066 0.00030 -0.01597 1.10002 0.00160 -0.01304 -0.13578 -0.23781 -0.20396 -0.12709 -0.34053 -0.20187 -0.26097 0.33041 0.09001 0.09817 0.09061 0.37585 -0.39581 0.07603 -0.05795 0.12230 0.18163 0.11747 0.09338 0.11512 -0.19064 0.34273 -0.01526 -0.18082 0.29101 0.36183 0.33120 -0.36777 0.15443 -0.16870 0.44422 -0.18685 -0.20303 -0.04756 0.12244 -0.06651 -0.00194 -0.15134 0.21585 -0.09775 -0.20395 0.09413 0.04830 -0.12247 0.12904 0.17314 -0.07170 -0.03345 -0.14609 -0.03907 0.05208 0.00634 -0.00939 0.21433 -0.10273 0.16314 0.32639 0.12560 0.24557 0.02236 -0.10598 -0.16177 0.10541 0.01009 -0.15438 0.05893 0.20851 0.21750 0.01467 0.02686 -0.06697 -0.05532 -0.33908 0.40152 0.12002 -0.18616 0.01460 0.01884 0.19257 -0.00441 0.22866 0.25112 -0.16827 0.15143 0.14202 -0.13819 -0.29753 0.00858 -0.29151 -0.09514 -0.12003 0.06042 -0.03858 0.06711 -0.10121 -0.15799 -0.05647 -0.05518 0.08301 0.17434 0.03165 0.00066 -0.01977 -0.06726 0.20736 0.27458 0.04456 0.63482 -0.72164 0.88082 0.31629 -0.06323 0.37327 -0.56692 -0.41112 -0.53620 -0.09762 0.87238 0.32513 0.28841 -0.79248 -0.43703 0.49506 0.11143 -0.33422 -0.16284 -0.24200 -0.33488 -0.17796 0.11827 -0.01927 0.19748 0.09915 0.25232 0.17152 0.06205 -0.05523 -0.03779 0.00525 0.03387 0.01831 -0.13006 0.09518 0.06578 -0.07122 0.07224 0.09412 0.07866 -0.09331 -0.14308 -0.07255 -0.05189 0.12984 0.14441 0.10227 0.32787 0.03047 0.16276 0.06976 0.24362 0.01670 -0.24838 0.00805 0.35640 0.02544 -0.04139 -0.01182 -0.33672 -0.00650 -0.01860 -0.02464 -0.00774 -0.00485 0.00943 -0.00384 -0.02085 0.02614 -0.02375 0.01896 -0.01947 0.00368 -0.01172 -0.02113 -0.02462 -0.03792 0.01999 0.00749 -0.00292 -0.00522 -0.00621 -0.00024 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 -1.7917 -1.6208 2.3341 3.3594 -145.2687 -123.2205 -146.4310 0.5867 4.0772 0.3257 -6.9620 15.0862 -8.1242 0.5867 4.0772 0.3257 -94.2123 25.9629 13.4670 4.7761 -53.5780 76.3607 16.4666 -10.5719 -20.5416 3.1471 -6270.6282 -1566.7199 -1403.7230 22.5291 189.8992 93.3441 14.0989 -78.8536 -2.9030 -1165.0652 -1425.6285 -499.6564 98.1479 33.4247 -7.9038 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 0 276.20149999999984 AuxInfo=1/0/N:17,22,13,11,15,19,20,14,16,12,9,21,6,7,10,18,4,5,8,2,1,3/CRV:16.3,22.1/rA:52OOO1CCCCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s1s4;s6;s8s10;s9s11;s5;s7;s9;s5;s3s8;s15s18;s14;s2s16s20;s8;s4;s6;s7;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s22;s22;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4915247 0.1839996 0.1766457 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= 272 272 272 272 272 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 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= 18528 NPrTT= 92358 LenC2= 16909 LenP2D= 54037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.70D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 271 272 272 272 272 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -965.847479480998 -966.046260032613 -0.198780551615 -966.323182696626 -0.276922664013 -966.343684574899 -0.020501878274 -966.388904503278 -0.045219928379 -966.391224747055 -0.002320243776 -966.391287899661 -0.000063152606 -966.391304116345 -0.000016216684 -966.391447402360 -0.000143286014 -966.391454189784 -0.000006787424 -966.391452357555 0.000001832229 -966.391454506504 -0.000002148949 -966.391454565433 -0.000000058929 -966.391454566072 -0.000000000640 -966.391454566158 -0.000000000086 -966.391454566181 -0.000000000023 -966.391454566 16 9.626567184176e+02 -6.394136284383e+03 2.394057993939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257214 IEndB= 257214 NGot= 402653184 MDV= 402491291 LenX= 402491291 LenY= 402412450 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. -7.04927088e-01 -6.37662636e-01 9.18321104e-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 8 8 8 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 -0.006710668 0.004684105 0.040518945 -0.000329543 0.005433156 -0.033929213 0.030015103 0.026239365 -0.032051768 0.003254291 0.002644566 0.009596919 0.000218537 0.007064791 0.005135885 -0.002092215 -0.001071462 -0.005662686 -0.011804011 0.001382629 0.015827886 -0.007237663 -0.007592820 -0.006861517 0.002784501 -0.005353356 -0.004514951 -0.002883633 -0.013605586 -0.019496280 0.000293387 0.001115814 0.001098705 0.001652019 -0.005394013 -0.005123612 -0.001712428 0.000807684 0.003944454 0.001951928 -0.003259076 -0.000132512 -0.002273909 -0.014114763 0.002122119 0.002981361 0.003619378 0.005467582 0.000265287 0.001419150 0.000342493 -0.003947926 -0.003465882 0.011088283 -0.007537215 0.000426655 0.012778706 -0.002989029 0.001468298 -0.007075876 0.008849038 0.004314194 0.012890327 -0.000288103 0.000196497 0.006833508 -0.001519848 -0.002264724 -0.007665203 0.002726689 0.004018316 0.007366996 -0.001850894 0.002491239 -0.007748003 -0.005276139 0.005524714 0.004624048 -0.008223935 -0.000160351 -0.012341275 0.005168294 -0.003969949 0.002721417 0.000395967 -0.002611177 -0.008553897 0.000028109 -0.003000376 -0.006405234 0.001322642 0.007985707 -0.001068869 -0.004956989 -0.006264587 -0.000184855 0.000667162 0.002798586 0.006889409 0.004812937 0.005357334 0.000813458 -0.004177648 0.000012135 0.006733427 -0.003461770 -0.005727604 0.001725670 0.001299929 0.000352780 0.006327745 0.005367701 0.001541118 -0.005575220 -0.004878101 -0.007040681 0.003996358 0.005545319 -0.002183362 0.003669673 0.005171067 0.003804741 -0.002768441 -0.007746639 -0.003822331 0.001787321 0.003726263 -0.004114365 -0.005865188 0.009309614 -0.002127021 -0.003924265 -0.005230790 0.003426444 -0.002826344 0.005405499 -0.004570548 -0.004482876 -0.006562173 0.004489427 0.012677163 0.004311343 -0.005925025 0.001850433 0.002052229 0.004621777 -0.003078441 -0.006006717 0.002072936 0.002460476 0.007878405 0.013191977 -0.001633728 -0.007756638 -0.014866452 -0.002319152 0.040518945 0.008241981 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -966.410113863727 -966.410143340548 -0.000029476822 -966.410143134816 0.000000205732 -966.410143657869 -0.000000523052 -966.410143715506 -0.000000057637 -966.410143734317 -0.000000018811 -966.410143734865 -0.000000000549 -966.410143734956 -0.000000000090 -966.410143734930 0.000000000026 -966.410143735 9 9.614152952318e+02 -6.363729643535e+03 2.379621378677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257214 IEndB= 257214 NGot= 402653184 MDV= 402491291 LenX= 402491291 LenY= 402412450 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 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 -18.759332 -18.754881 -18.751214 -9.982783 -9.952911 -9.942950 -9.916084 -9.906444 -9.905489 -9.904590 -9.902118 -9.901736 -9.901032 -9.899893 -9.898409 -9.891300 -9.890146 -9.889322 -9.887259 -9.885057 -9.884914 -9.864177 -0.949808 -0.926068 -0.917475 -0.790314 -0.767862 -0.721523 -0.713561 -0.691968 -0.678290 -0.660423 -0.640107 -0.621310 -0.597145 -0.590921 -0.571266 -0.553958 -0.539699 -0.515683 -0.508122 -0.497102 -0.470030 -0.464060 -0.445358 -0.443512 -0.421417 -0.417009 -0.415790 -0.412724 -0.404090 -0.395062 -0.389631 -0.384125 -0.372979 -0.365940 -0.355803 -0.353780 -0.350119 -0.343269 -0.341044 -0.338466 -0.335913 -0.332318 -0.323045 -0.317836 -0.313852 -0.309660 -0.304572 -0.301797 -0.296558 -0.292106 -0.288271 -0.281863 -0.278405 -0.275597 -0.269607 -0.264404 -0.254937 -0.245233 -0.235035 -0.218157 -0.210793 -0.190990 -0.062133 0.034428 0.045512 0.066544 0.071788 0.074245 0.084652 0.089590 0.090841 0.099083 0.102949 0.110702 0.113649 0.115536 0.122970 0.123978 0.127393 0.132952 0.137040 0.139044 0.143414 0.146296 0.148932 0.151581 0.154416 0.161851 0.164362 0.167168 0.171136 0.177152 0.181833 0.182548 0.186698 0.186917 0.194509 0.201023 0.202977 0.212794 0.212945 0.216815 0.220538 0.224873 0.227319 0.230588 0.232022 0.235919 0.239333 0.243603 0.249768 0.255698 0.259780 0.267097 0.272659 0.280840 0.290128 0.298354 0.302775 0.310223 0.313718 0.317792 0.328273 0.334361 0.343002 0.347938 0.356931 0.358452 0.366444 0.368038 0.381165 0.382022 0.383664 0.386485 0.390355 0.398179 0.407016 0.420746 0.430666 0.436156 0.439246 0.452022 0.454806 0.460520 0.468141 0.472402 0.484549 0.489353 0.501459 0.504872 0.510070 0.517552 0.519843 0.527963 0.533653 0.553673 0.556354 0.561683 0.573377 0.576851 0.578830 0.593792 0.608634 0.624319 0.640122 0.649755 0.661294 0.676558 0.698946 0.726739 0.748220 0.769111 0.784444 0.796350 0.805734 0.818384 0.829684 0.845923 0.856196 0.876517 0.881227 0.885655 0.901537 0.908829 0.912108 0.922507 0.927890 0.948985 0.959732 0.968940 0.977016 0.983134 0.990890 1.012993 1.023671 1.039762 1.050299 1.057305 1.072038 1.076934 1.086140 1.092008 1.100118 1.109871 1.120826 1.135671 1.141420 1.155113 1.157840 1.165132 1.178808 1.190379 1.200964 1.210122 1.217433 1.223347 1.242951 1.247292 1.254959 1.268890 1.297447 1.319338 1.340879 1.349215 1.384705 1.432702 1.443871 1.458623 1.480142 1.492898 1.523025 1.588336 1.654805 1.710142 1.771763 1.834096 22.419035 22.487492 22.542616 22.584537 22.600051 22.607354 22.618885 22.629119 22.661640 22.673893 22.680448 22.682091 22.698227 22.707427 22.714304 22.733134 22.749471 22.758714 22.765769 41.537370 41.547765 41.553585 29.117877 29.116750 29.118210 15.955142 15.959647 15.960338 15.956581 15.959747 15.955967 15.956459 15.956888 15.955897 15.957226 15.956887 15.958066 15.957130 15.956029 15.957073 15.955758 15.956860 15.956360 15.955412 2.653152 2.510697 2.520329 1.350654 1.324416 1.425225 1.411391 1.409525 1.474445 1.467954 1.460332 1.418514 1.488375 1.479592 1.418297 1.377033 1.390629 1.375352 1.452637 1.226599 1.384906 1.193338 1.510765 1.234602 1.063922 1.249019 1.183409 1.125898 1.287199 1.061955 1.379611 1.263451 1.156552 1.169962 1.162700 1.397368 1.156693 1.502339 1.376554 1.177498 1.311096 1.251260 1.312932 1.433370 1.345154 1.424553 1.252707 1.207393 1.228788 1.718130 1.285308 1.561622 1.465173 1.492216 1.542367 1.561914 1.422453 1.550592 1.574861 2.173354 2.173139 2.210072 2.019348 1.376335 1.433699 1.151317 1.190739 1.074850 1.215372 1.522382 1.207536 1.221267 1.220519 1.121440 1.162518 1.264009 1.171330 1.230928 1.361247 1.287496 1.263081 1.256093 1.406779 1.401763 1.329297 1.356867 1.315975 1.203120 1.352806 1.226216 1.399442 1.356026 1.338272 1.396316 1.355956 1.484717 1.273440 1.361379 1.428188 1.545466 1.383387 1.353017 1.413640 1.573072 1.533543 1.493907 1.562859 1.503689 1.421362 1.410606 1.429205 1.587879 1.494187 1.489940 1.725594 1.459212 1.476497 1.703150 1.806898 1.567793 1.570232 1.524825 1.885398 1.629691 1.702438 1.812491 2.098702 1.824582 1.860527 2.011645 2.004608 2.124393 1.837316 2.116311 2.199968 2.236571 2.394417 2.058173 2.098315 2.232119 2.119998 2.157630 2.208168 2.026262 2.114163 2.049213 2.175231 2.241938 2.153144 2.327513 2.314540 2.313353 2.241367 2.369726 2.129290 2.099617 2.000489 2.141358 2.129236 2.146111 2.196753 1.953144 2.037795 2.108012 2.032284 2.125911 2.031222 2.305448 2.269558 2.308880 2.127415 2.359624 2.302022 2.269574 2.504360 2.514290 2.451498 2.661652 2.542661 2.778586 2.857258 2.778141 2.835622 2.588394 2.949601 2.618196 2.854163 2.888694 3.002784 2.763170 2.864758 2.998450 3.068794 2.777335 2.970656 2.970324 2.960551 2.961094 2.834754 2.938815 3.020894 2.743743 2.730554 2.806746 2.749896 2.779605 2.719116 2.681045 2.831750 2.733935 2.832450 2.851093 2.868258 2.725009 2.828387 2.747099 2.742360 2.806297 2.772903 2.850190 3.082670 2.912001 2.976964 2.888252 2.866611 3.068714 3.234041 2.965423 3.068766 3.095454 3.196052 3.479169 3.293641 5.126204 4.833683 4.768000 57.421136 57.417583 57.410768 57.409767 57.417167 57.407089 57.399127 57.410921 57.403918 57.389804 57.384689 57.378412 57.387032 57.390050 57.388981 57.391215 57.402938 57.400535 57.396182 105.847327 105.846367 105.843045 9.614152952318D+02 PT8270.799S 2017-05-29T20:20:32.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.13224 0.85953 0.93659 0.91306 1.29880 1.04156 1.13878 0.47027 0.26059 0.37401 1.13228 0.85949 0.94187 0.90834 1.27876 1.09360 1.09644 0.45413 0.28969 0.36553 1.13247 0.85919 0.97533 0.83866 1.11678 1.26164 1.01839 0.30283 0.36709 0.28828 1.17432 0.81389 0.71532 0.65464 0.86069 0.85943 0.89712 0.01740 0.03064 0.12897 1.17438 0.81388 0.71648 0.56854 0.84390 0.85800 0.86237 -0.04030 -0.08308 -0.09590 1.17427 0.81388 0.71805 0.58759 0.86790 0.86717 0.90091 0.04159 0.04369 0.12051 1.17429 0.81390 0.71698 0.61147 0.88429 0.85974 0.89345 0.03335 0.01888 0.15593 1.17425 0.81383 0.72076 0.52106 0.87131 0.87831 0.87264 -0.07462 -0.05305 -0.08469 1.17431 0.81400 0.71822 0.61259 0.88865 0.86456 0.87117 0.06255 0.03553 0.03367 1.17439 0.81392 0.73300 0.63511 0.90707 0.86017 0.79429 0.07118 0.14990 0.05559 1.17423 0.81413 0.72073 0.64002 0.88318 0.88725 0.91482 0.10031 0.16023 0.23114 1.17426 0.81403 0.72138 0.67176 0.87142 0.90452 0.90617 0.10919 0.23772 0.23871 1.17423 0.81411 0.71932 0.65890 0.87577 0.90024 0.90762 0.10603 0.15423 0.19091 1.17425 0.81410 0.71939 0.67124 0.90193 0.90162 0.87539 0.18368 0.19802 0.10407 1.17422 0.81415 0.72002 0.63817 0.86869 0.91611 0.90518 0.10755 0.23528 0.18794 1.17425 0.81408 0.72295 0.62657 0.90411 0.88695 0.89594 0.20270 0.16642 0.16943 1.17421 0.81418 0.72331 0.72262 0.92169 0.93401 0.87051 0.21867 0.26352 0.17177 1.17466 0.81360 0.79506 0.37459 0.81839 0.90186 0.73712 0.12685 0.08632 0.14396 1.17420 0.81413 0.72522 0.62055 0.91515 0.88031 0.91022 0.17238 0.11170 0.19391 1.17422 0.81415 0.72353 0.61658 0.91476 0.88294 0.89515 0.19190 0.11791 0.12758 1.17438 0.81406 0.74244 0.52420 0.92126 0.88994 0.75992 0.17432 0.05948 0.01645 1.17419 0.81420 0.72253 0.72273 0.93117 0.91726 0.88290 0.24650 0.22816 0.18087 0.52138 0.25942 0.52331 0.21504 0.52050 0.24497 0.52211 0.27639 0.52902 0.26277 0.52089 0.25976 0.52162 0.25892 0.51612 0.25797 0.51704 0.24757 0.51939 0.28335 0.52067 0.25663 0.52120 0.24867 0.51809 0.27350 0.52059 0.23963 0.51990 0.24875 0.51914 0.23390 0.52029 0.29551 0.51960 0.26024 0.51217 0.23069 0.51671 0.28193 0.51175 0.23171 0.51286 0.23693 0.51732 0.26850 0.51790 0.26106 0.52594 0.28579 0.51728 0.26025 0.51327 0.25492 0.51209 0.21604 0.49878 0.15794 0.50053 0.16808 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 O O O 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 -0.425440 -0.420134 -0.160659 -0.152419 0.381748 -0.135555 -0.162280 0.360199 -0.075252 -0.194622 -0.526042 -0.649149 -0.501364 -0.543694 -0.567303 -0.563402 -0.814483 0.027587 -0.517760 -0.458738 -0.076450 -0.820515 0.219208 0.261647 0.234528 0.201503 0.208214 0.219355 0.219462 0.225912 0.235389 0.197261 0.222701 0.230135 0.208415 0.239776 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6PY 6PZ 4 C 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.13235 0.85944 0.94202 0.93270 1.25527 1.06307 1.11748 0.45247 0.30537 0.39918 1.13237 0.85942 0.94586 0.92486 1.27267 1.09672 1.06191 0.46229 0.31338 0.37360 1.13254 0.85914 0.97842 0.85476 1.13114 1.23165 1.00656 0.32574 0.37266 0.29055 1.17433 0.81389 0.71515 0.65039 0.86328 0.86068 0.88968 0.02342 0.01591 0.11796 1.17439 0.81389 0.71644 0.56371 0.84159 0.85450 0.85996 -0.01473 -0.07370 -0.09217 1.17430 0.81390 0.71742 0.60169 0.86186 0.86339 0.89586 0.03375 0.04823 0.12699 1.17434 0.81392 0.71644 0.62895 0.87568 0.84949 0.88806 0.03503 0.01845 0.14476 1.17432 0.81384 0.71922 0.54344 0.85990 0.87106 0.86238 -0.06541 -0.05105 -0.05901 1.17435 0.81400 0.71750 0.61968 0.88152 0.86144 0.86215 0.06222 0.03027 0.03423 1.17448 0.81389 0.73182 0.66104 0.90345 0.83871 0.78240 0.07818 0.12802 0.06460 1.17428 0.81415 0.71957 0.65472 0.87345 0.87837 0.90817 0.10338 0.16136 0.21673 1.17428 0.81407 0.71909 0.68646 0.86507 0.90307 0.89772 0.10883 0.24961 0.21371 1.17428 0.81414 0.71826 0.67203 0.86589 0.89330 0.90186 0.10700 0.15015 0.19194 1.17429 0.81412 0.71756 0.68674 0.89686 0.89796 0.86587 0.17665 0.19803 0.09735 1.17427 0.81418 0.71934 0.65507 0.85275 0.90923 0.90043 0.09942 0.23315 0.18343 1.17429 0.81412 0.72168 0.63841 0.89700 0.88216 0.88709 0.20024 0.16042 0.16154 1.17423 0.81420 0.72185 0.73003 0.91606 0.93386 0.86281 0.21259 0.26601 0.16662 1.17474 0.81365 0.79403 0.39256 0.82008 0.87282 0.72633 0.12405 0.09857 0.13741 1.17427 0.81415 0.72277 0.64876 0.90516 0.86857 0.90173 0.16710 0.12137 0.18817 1.17426 0.81417 0.72287 0.62953 0.90662 0.87925 0.88556 0.18459 0.11802 0.12419 1.17447 0.81405 0.74067 0.54777 0.90806 0.88474 0.73710 0.17766 0.06629 0.00973 1.17423 0.81422 0.72037 0.73785 0.93137 0.90743 0.87201 0.24850 0.23088 0.17549 0.51586 0.27483 0.51773 0.22698 0.51530 0.26965 0.51674 0.29334 0.52036 0.26864 0.51634 0.26909 0.51549 0.27761 0.51094 0.26312 0.51145 0.25490 0.51421 0.29354 0.51597 0.26643 0.51638 0.24898 0.51338 0.28807 0.51590 0.24900 0.51493 0.26454 0.51449 0.25466 0.51424 0.30433 0.51561 0.27205 0.50722 0.22387 0.51199 0.29490 0.50603 0.24626 0.50731 0.24574 0.51296 0.27303 0.51356 0.27384 0.51711 0.30275 0.51322 0.26528 0.51027 0.26268 0.50685 0.21336 0.48987 0.17024 0.49124 0.18089 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 O O O 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 -0.459357 -0.443085 -0.183146 -0.124685 0.356123 -0.137395 -0.145117 0.331297 -0.057375 -0.176576 -0.504180 -0.631902 -0.488858 -0.525417 -0.541273 -0.536934 -0.798273 0.045752 -0.512061 -0.439063 -0.060543 -0.812353 0.209313 0.255287 0.215048 0.189920 0.210997 0.214575 0.206897 0.225934 0.233654 0.192251 0.217592 0.234636 0.198557 0.235104 0.220531 0.230853 0.181425 0.212338 0.268911 0.193108 0.247705 0.246947 0.214008 0.212605 0.180138 0.221492 0.227055 0.279786 0.339885 0.327866 0.00000 -6.08097627e-01 -7.64069597e-01 9.57538832e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5456 -1.9421 2.4338 3.4762 -145.5669 -124.9354 -146.8262 1.2225 4.9400 1.1795 -6.4574 14.1742 -7.7167 1.2225 4.9400 1.1795 -89.2340 19.5632 15.4100 8.0547 -56.7968 77.1478 11.9116 -13.8818 -19.7827 1.0499 -6345.6170 -1585.0540 -1461.8968 35.3084 214.1918 104.7422 36.4381 -52.5902 32.2648 -1180.6005 -1448.4656 -503.9713 127.2343 39.1133 9.9270 0 -966.4101437 4.556E-9 6.616E-5 -4.8009405,10.5381345,-5.7371939,0.9089113,3.6727608,0.8769425 C01 [X(C19H30O3)] -0.6080976 -0.7640696 0.9575388 @ -0.000103729 -0.000201490 -0.000194335 0.000031985 0.000076182 0.000084626 0.000005234 0.000027347 -0.000027346 0.000057976 -0.000065024 -0.000032118 -0.000042079 0.000065656 0.000081827 -0.000001871 0.000055975 -0.000045812 0.000015472 -0.000045871 0.000078043 0.000054854 0.000113777 0.000316859 0.000043110 -0.000074766 -0.000118904 0.000041921 0.000194793 0.000317627 0.000014462 -0.000029834 0.000011819 0.000033590 -0.000078735 -0.000190038 -0.000025540 -0.000106361 0.000061480 0.000048738 0.000040878 -0.000004596 -0.000122209 -0.000027706 -0.000036309 0.000000851 -0.000082712 0.000029405 -0.000054457 0.000028286 -0.000015335 -0.000016688 -0.000012952 -0.000078728 0.000013815 0.000002618 0.000050876 -0.000006882 0.000062089 -0.000031474 -0.000003537 -0.000026012 -0.000167431 -0.000110812 -0.000071443 -0.000187993 -0.000010467 -0.000008753 0.000018000 -0.000026381 0.000036301 0.000010364 -0.000011969 -0.000017093 -0.000050670 -0.000020352 0.000027654 0.000015134 -0.000020206 -0.000014219 0.000006342 0.000003311 0.000013303 -0.000011080 0.000008903 0.000007375 0.000015627 0.000014576 -0.000023072 0.000037135 -0.000028300 0.000021246 0.000001818 0.000001377 0.000025263 0.000000535 0.000019181 0.000008596 -0.000013991 0.000017297 0.000025683 -0.000010962 -0.000007122 -0.000018522 0.000008393 0.000047714 0.000064375 -0.000029940 0.000003885 0.000059851 0.000041515 -0.000044883 0.000025947 0.000023778 -0.000001168 0.000025743 0.000009083 0.000035277 0.000018663 -0.000011676 0.000042303 -0.000006232 -0.000018158 0.000019143 -0.000013130 -0.000045494 0.000030526 -0.000011121 -0.000027514 0.000004171 -0.000017238 -0.000029890 -0.000002365 -0.000023595 0.000044249 -0.000017299 -0.000048660 0.000037427 -0.000002315 -0.000023016 0.000027057 -0.000002209 0.000003523 0.000001917 0.000040756 0.000035127 0.000040715 0.000018440 0.000020403 -0.000012773 0.000063249 0.000059953 0.000037442 -0.000049275 -0.000099053 -0.000016529 276.20149999999984 AuxInfo=1/0/N:17,22,13,11,15,19,20,14,16,12,9,21,6,7,10,18,4,5,8,2,1,3/CRV:16.3,22.1/rA:52OOO1CCCCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s1s4;s6;s8s10;s9s11;s5;s7;s9;s5;s3s8;s15s18;s14;s2s16s20;s8;s4;s6;s7;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s22;s22;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000065529 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C19H30O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:17,22,13,11,15,19,20,14,16,12,9,21,6,7,10,18,4,5,8,2,1,3/CRV:16.3,22.1/rA:52OOO1CCCCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s1s4;s6;s8s10;s9s11;s5;s7;s9;s5;s3s8;s15s18;s14;s2s16s20;s8;s4;s6;s7;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s22;s22;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18842.inp" -scrdir="/scratch/" chk=000065529-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 000065529 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 16 16 16 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 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 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 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 (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| 0.000483 0.000119 0.041407 0.011448 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.517599e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2056.2828580254 280 648 280 84 84 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 C19H30O3 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 0 276.20149999999984 AuxInfo=1/0/N:17,22,13,11,15,19,20,14,16,12,9,21,6,7,10,18,4,5,8,2,1,3/CRV:16.3,22.1/rA:52OOO1CCCCCCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s5;s1s4;s6;s8s10;s9s11;s5;s7;s9;s5;s3s8;s15s18;s14;s2s16s20;s8;s4;s6;s7;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s19;s19;s20;s20;s21;s22;s22;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4915247 0.1839996 0.1766457 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= 18528 NPrTT= 92358 LenC2= 16909 LenP2D= 54037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.70D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 271 271 272 272 272 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -965.895342425238 -966.080808054507 -0.185465629269 -966.317601820699 -0.236793766192 -965.423508149264 0.894093671435 -966.304168251710 -0.880660102446 -966.409530917816 -0.105362666106 -966.409721346396 -0.000190428580 -966.409882564999 -0.000161218602 -966.409889786154 -0.000007221155 -966.410188131674 -0.000298345520 -966.410190291868 -0.000002160195 -966.410189767527 0.000000524341 -966.410190451574 -0.000000684047 -966.410190484130 -0.000000032556 -966.410190485908 -0.000000001779 -966.410190486065 -0.000000000157 -966.410190486048 0.000000000017 -966.410190486 17 9.614151485609e+02 -6.363729582933e+03 2.379621385861e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189036. IVT= 257686 IEndB= 257686 NGot= 939524096 MDV= 165428941 LenX= 165428941 LenY= 165350100 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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= 939523292 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784946365. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 1.87D+02 3.12D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 2.69D+01 1.43D+00. 156 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 5.83D-02 1.48D-02. 156 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.91D-05 2.51D-04. 74 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.02D-09 2.55D-06. 3 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 6.84D-14 2.40D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 701 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.439 -1.829 194.614 3.041 -2.384 178.740 326.591 -11.784 329.412 11.472 -5.600 329.688 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7618.800S 2017-05-29T20:53:58.000+02:00 -18.75933 -18.75487 -18.75122 -9.98277 -9.95291 -9.94295 -9.91608 -9.90645 -9.90549 -9.90459 -9.90212 -9.90174 -9.90104 -9.89990 -9.89842 -9.89130 -9.89015 -9.88932 -9.88725 -9.88506 -9.88491 -9.86418 -0.94980 -0.92607 -0.91748 -0.79032 -0.76786 -0.72152 -0.71356 -0.69197 -0.67829 -0.66042 -0.64011 -0.62131 -0.59715 -0.59092 -0.57127 -0.55396 -0.53970 -0.51568 -0.50812 -0.49711 -0.47003 -0.46406 -0.44536 -0.44351 -0.42142 -0.41701 -0.41579 -0.41273 -0.40409 -0.39506 -0.38963 -0.38412 -0.37298 -0.36594 -0.35580 -0.35378 -0.35012 -0.34327 -0.34105 -0.33846 -0.33591 -0.33232 -0.32305 -0.31784 -0.31385 -0.30966 -0.30457 -0.30180 -0.29656 -0.29210 -0.28827 -0.28186 -0.27841 -0.27560 -0.26961 -0.26440 -0.25494 -0.24523 -0.23504 -0.21816 -0.21080 -0.19099 -0.06213 0.03443 0.04551 0.06655 0.07179 0.07424 0.08465 0.08958 0.09084 0.09907 0.10295 0.11070 0.11365 0.11554 0.12297 0.12397 0.12739 0.13296 0.13704 0.13905 0.14341 0.14629 0.14893 0.15158 0.15441 0.16185 0.16436 0.16717 0.17113 0.17715 0.18183 0.18255 0.18670 0.18692 0.19451 0.20102 0.20297 0.21280 0.21295 0.21681 0.22054 0.22487 0.22732 0.23059 0.23202 0.23592 0.23934 0.24360 0.24977 0.25570 0.25977 0.26709 0.27266 0.28084 0.29013 0.29835 0.30278 0.31022 0.31372 0.31779 0.32827 0.33436 0.34299 0.34794 0.35693 0.35845 0.36643 0.36804 0.38117 0.38202 0.38365 0.38648 0.39036 0.39817 0.40702 0.42074 0.43066 0.43616 0.43925 0.45200 0.45481 0.46052 0.46815 0.47241 0.48455 0.48936 0.50147 0.50488 0.51007 0.51756 0.51983 0.52795 0.53368 0.55367 0.55636 0.56169 0.57337 0.57684 0.57885 0.59378 0.60864 0.62431 0.64012 0.64977 0.66129 0.67654 0.69895 0.72674 0.74821 0.76911 0.78444 0.79635 0.80573 0.81838 0.82970 0.84593 0.85620 0.87652 0.88123 0.88565 0.90155 0.90883 0.91211 0.92251 0.92789 0.94898 0.95972 0.96893 0.97701 0.98313 0.99088 1.01300 1.02367 1.03976 1.05031 1.05730 1.07204 1.07693 1.08614 1.09201 1.10011 1.10988 1.12082 1.13567 1.14141 1.15511 1.15784 1.16512 1.17881 1.19039 1.20097 1.21012 1.21743 1.22334 1.24295 1.24729 1.25495 1.26888 1.29744 1.31933 1.34088 1.34920 1.38470 1.43271 1.44387 1.45862 1.48014 1.49289 1.52302 1.58834 1.65481 1.71014 1.77177 1.83409 22.41904 22.48749 22.54262 22.58453 22.60005 22.60736 22.61889 22.62912 22.66164 22.67389 22.68045 22.68209 22.69822 22.70743 22.71430 22.73313 22.74947 22.75871 22.76576 41.53737 41.54776 41.55360 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 O O O 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 -0.459428 -0.443098 -0.183175 -0.124277 0.355841 -0.138208 -0.144961 0.331554 -0.057398 -0.176065 -0.504163 -0.632362 -0.488721 -0.525447 -0.541410 -0.536880 -0.798350 0.045874 -0.512119 -0.438975 -0.060495 -0.812434 0.209240 0.255485 0.215074 0.189946 0.210932 0.214590 0.206915 0.226018 0.233674 0.192250 0.217570 0.234567 0.198576 0.235120 0.220547 0.230836 0.181420 0.212392 0.268946 0.193131 0.247715 0.246966 0.213988 0.212575 0.180115 0.221499 0.227068 0.279786 0.339882 0.327871 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 O O O C C C C C C C C C C C C C C C C C C C -0.119546 -0.115227 -0.183175 0.084964 0.355841 0.117277 0.070113 0.331554 0.132548 0.034867 -0.082658 -0.172670 -0.078901 -0.092303 -0.085743 -0.124624 -0.123881 0.045874 -0.017437 -0.012412 0.119620 -0.084082 0.00000 -5.94167429e-01 8.27189816e-01 -9.12809119e-01 2.25439194e+02 -1.82944204e+00 1.94614479e+02 3.04146859e+00 -2.38370857e+00 1.78740400e+02 -13.0673 -4.4338 0.0001 0.0004 0.0005 9.9720 33.9109 58.7626 71.8578 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 33.8029 58.7193 71.8326 114.4670 129.1573 134.9317 163.2321 182.1404 193.5083 208.9726 230.0374 246.6536 257.4037 263.2806 267.1580 283.0838 293.9659 306.7246 315.3131 319.1462 322.1785 347.3678 355.3524 374.1774 388.1178 410.6513 451.7712 454.4484 457.9883 472.5483 491.6890 512.1491 539.3352 563.5173 571.3397 586.3289 607.5153 625.9722 675.7103 740.8663 742.4321 772.3652 799.1131 821.9032 836.7825 839.0298 850.3146 884.6123 903.8259 908.6041 919.5285 925.5034 944.5344 952.5140 976.4287 986.2436 989.4062 1007.1758 1009.6268 1014.3070 1024.8271 1027.1183 1043.3246 1049.2952 1061.5765 1063.3336 1088.6834 1095.5309 1102.7895 1105.3476 1116.2098 1134.3758 1143.4783 1147.0235 1160.9810 1176.5924 1184.5874 1197.4501 1204.1826 1217.3801 1234.9824 1240.7030 1242.9843 1247.1469 1255.2639 1259.0390 1263.3957 1280.7665 1286.2432 1287.6791 1298.6905 1309.6372 1315.1319 1318.6609 1322.6999 1328.6507 1337.6782 1341.3767 1346.7551 1349.6792 1353.7861 1354.4124 1372.6502 1379.2410 1382.7979 1393.8137 1399.1492 1426.8296 1455.1946 1462.7067 1466.1025 1469.3305 1469.7465 1473.2017 1475.7600 1480.5153 1483.2120 1496.1186 1503.5988 1652.4676 2894.3117 2918.7865 2927.7023 2936.1169 2940.9988 2953.2676 2959.8483 2963.5994 2970.8890 2976.3272 2980.8014 2983.1410 2991.3002 2993.3780 3000.0517 3007.8437 3017.5408 3023.7895 3029.7418 3033.8340 3037.5785 3052.3132 3056.4710 3069.3596 3069.9877 3075.3667 3101.6382 3111.5969 3548.5259 3550.8708 5.3371 4.5027 4.9894 2.7542 3.1607 3.3505 3.0212 2.9748 2.5813 1.9237 2.8475 1.8570 1.2991 3.0677 2.9157 2.1992 2.1062 3.1747 1.3144 2.3542 1.2151 3.2325 2.8783 2.5758 2.9481 2.5566 2.3385 2.3339 3.0257 2.7419 3.7672 2.8335 2.3869 3.0329 3.7751 2.9724 2.9411 3.7397 3.3305 2.5844 3.6217 2.6929 2.0422 1.7735 2.5547 2.2884 2.2637 2.0723 1.8522 2.3571 2.0569 1.9815 1.7571 1.8525 2.3016 2.0438 3.0149 2.1639 2.0847 1.9666 2.0149 1.6271 2.4628 2.1133 2.2424 1.9629 2.0281 2.1934 1.4222 1.3574 2.3298 1.9375 1.7519 1.4714 2.0343 2.1535 1.6570 1.5695 1.5336 1.9310 1.6122 1.4760 1.5266 1.4050 1.4070 1.5642 1.4232 1.3856 1.3799 1.4625 1.3524 1.3548 1.4180 1.3419 1.4169 1.4629 1.3825 1.4580 1.4695 1.4207 1.4129 1.4087 1.4371 1.4008 1.2498 1.4557 1.3562 1.0809 1.0855 1.0834 1.0717 1.0724 1.0642 1.0853 1.0883 1.0832 1.0743 1.0654 1.0554 11.9631 1.0808 1.0835 1.0808 1.0818 1.0805 1.0634 1.0639 1.0663 1.0631 1.0552 1.0509 1.0363 1.0635 1.0808 1.0598 1.0660 1.0955 1.0998 1.0975 1.0990 1.0932 1.1014 1.0992 1.1000 1.0931 1.1014 1.0995 1.0975 1.0658 1.0659 0.0036 0.0091 0.0152 0.0213 0.0311 0.0359 0.0474 0.0581 0.0569 0.0495 0.0888 0.0666 0.0507 0.1253 0.1226 0.1038 0.1072 0.1760 0.0770 0.1413 0.0743 0.2298 0.2141 0.2125 0.2617 0.2540 0.2812 0.2840 0.3739 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16.0153 1.1500 3.1302 3.3839 0.3498 2.5421 6.4887 4.9003 2.5073 5.0527 2.8679 0.2606 5.6148 3.9682 12.8800 3.6938 0.4895 11.8453 0.3749 2.7474 1.1942 12.0539 3.6113 4.5576 4.1339 14.5579 2.6959 8.4808 3.4663 1.5864 10.0134 8.4366 1.6118 20.4650 22.2220 63.8450 2.4144 27.6236 10.2040 9.5163 12.4634 5.4232 33.6210 9.3032 42.8216 10.1985 2.1931 18.7670 4.9645 3.3071 12.0039 7.2664 15.2461 12.3190 7.6155 9.0456 0.9609 11.5311 10.8995 17.9997 9.0580 6.9621 4.5315 5.8171 3.6261 4.5242 1.9517 6.2746 1.6982 0.3760 2.5099 6.3411 1.6196 4.9746 7.2998 5.0691 6.4220 19.7984 1.6334 0.8582 13.2082 3.9361 5.4792 15.7333 10.8093 19.5814 17.3572 7.0231 4.4576 2.1321 12.9521 16.1091 10.7648 14.0620 12.9717 1.3124 12.5396 9.3085 190.4827 18.9065 37.6327 20.2450 30.6241 37.7887 19.0455 48.0621 28.2544 52.0635 25.6518 98.9178 16.9386 18.8944 30.6121 21.1773 8.1172 44.7470 25.3589 41.5203 73.8325 39.9133 67.9352 9.0353 36.7701 53.5951 26.9712 6.9054 12.5176 3.9179 2.3062 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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