Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OH3O CONF18 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 516 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(H31O15)] C1[X(H31O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 1 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5387,-2.2813,2.849;-.7135,2.9505,-1.5961;-3.2578,-1.2708,.4824;1.7444,-2.1046,.2185;1.616,-1.293,.7684;1.2285,.1658,1.5941;.3607,.3722,1.1766;.9242,-2.6284,.3592;1.8334,.8608,1.2581;-.9832,3.2649,-.7054;-1.7611,3.814,-.8465;-3.1923,-.6893,1.2536;-2.6867,-1.2188,1.8994;-2.618,-2.4854,-1.1173;-3.0477,-3.2091,-1.5834;.2838,-.452,4.568;1.4647,-1.1947,-2.0882;1.6254,-1.593,-1.131;.4532,-.986,-2.132;2.4669,1.1271,-2.2603;1.6844,1.5996,-2.6009;2.5932,1.4737,-1.3477;.6001,-1.1026,3.9329;.9065,-.5755,3.166;1.9313,-.2745,-2.1399;-.6615,-3.3885,.5752;-.9779,-3.0425,1.4462;-.607,-4.3443,.6798;2.7008,2.0799,.2918;3.6056,2.2692,.5611;2.2277,2.9513,.2987;-1.0772,.6956,.2912;-1.9068,.3275,.6762;-1.2173,1.6384,.0749;1.3312,4.3777,.2525;1.1706,4.6015,1.1749;.4647,4.0611,-.0802;-.9723,-.5378,-2.0865;-1.0055,-.053,-1.2225;-1.5893,-1.2892,-1.9473;-.0716,2.1452,-3.0252;-.2801,2.5418,-3.8777;-1.9058,-2.9111,3.4778;-.5284,1.2914,-3.0196;-.7658,-1.8555,3.3012;-1.9391,-2.9031,-.5444; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521567/Gau-2865983.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521567/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF18/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2OH3O CONF18 water 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 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. 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 1 1 1 1 2 2 3 4 4 4 5 6 6 6 7 8 9 10 10 10 12 12 14 14 14 16 17 17 17 19 20 20 20 21 22 23 23 26 26 26 29 29 31 32 32 32 35 35 38 38 41 41 13 27 43 45 10 41 12 5 8 18 6 7 9 24 32 26 29 11 34 37 13 33 15 40 46 23 18 19 25 38 21 22 25 41 29 24 45 27 28 46 30 31 35 33 34 39 36 37 39 40 42 44 1.8299 1.6917 0.9627 0.9916 0.9823 1.7614 0.9681 0.9887 0.9833 1.4482 1.7206 0.9849 0.9807 1.7675 1.7193 1.7717 1.7811 0.9626 1.8191 1.7667 0.9763 1.7377 0.9621 1.7827 0.9816 0.9626 1.0491 1.0337 1.0331 1.495 0.9754 0.9844 1.5052 1.8871 1.7513 0.9797 1.6828 0.9892 0.963 1.7668 0.9628 0.9915 1.6854 0.9859 0.9774 1.6902 0.9626 0.9807 0.9913 0.9822 0.9631 0.9683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 27 27 43 5 5 8 5 5 5 7 7 9 2 2 2 11 11 34 3 3 13 15 15 40 18 18 19 21 21 22 20 16 16 24 8 8 8 27 27 28 9 9 9 22 22 30 7 7 7 33 33 34 10 31 31 36 19 19 39 14 2 2 2 21 21 42 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 21 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 34 35 35 35 38 38 38 40 41 41 41 41 41 41 27 43 45 43 45 45 8 18 18 7 9 24 9 24 24 11 34 37 34 37 37 13 33 33 40 46 46 19 25 25 22 25 25 41 24 45 45 27 28 46 28 46 46 22 30 31 30 31 31 33 34 39 34 39 39 32 36 37 37 39 40 40 38 21 42 44 42 44 44 92.2316 118.6613 118.4481 111.944 108.2385 106.2715 104.4358 102.5657 104.654 99.9409 107.3054 96.4422 104.4615 107.7192 135.5897 105.7544 97.9395 103.8939 117.9645 117.2021 110.8911 103.6572 97.8636 98.8603 122.4705 105.7612 99.0994 105.3802 108.3323 105.0647 104.834 101.1586 107.4139 164.7937 104.8077 106.4592 101.581 104.0959 112.8564 116.8804 105.6371 103.3309 112.4852 103.9453 116.1388 111.4344 112.8074 106.3461 105.8749 115.621 114.5359 110.0264 109.0248 102.7106 103.5976 159.8785 105.0209 101.8915 104.6352 101.8345 111.9648 103.2665 160.3631 106.7917 116.8092 103.0931 121.2979 100.5265 105.4306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 4 6 4 6 1 4 17 20 6 17 1 29 12 10 32 1 14 10 4 6 4 6 1 4 17 20 6 17 1 29 12 10 32 1 14 2 5 7 8 9 13 18 19 22 24 25 27 31 33 37 39 45 46 2 5 7 8 9 13 18 19 22 24 25 27 31 33 37 39 45 46 41 6 32 26 29 12 17 38 29 23 20 26 35 32 35 38 23 26 41 6 32 26 29 12 17 38 29 23 20 26 35 32 35 38 23 26 1 1 1 2 10 6 3 1 1 3 6 2 3 8 4 2 2 2 1 1 1 2 10 6 3 1 1 3 6 2 3 8 4 2 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.2728 182.8335 173.0573 170.1416 173.9336 175.6432 177.9882 177.0916 169.3691 180.4067 173.5722 176.397 166.6012 171.983 183.0186 175.9621 171.4007 185.9788 187.1087 185.2501 180.9102 189.884 170.929 178.9233 172.8628 182.7074 174.7185 186.1948 180.8799 182.0826 176.1927 178.0625 180.1663 183.0893 176.3137 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 27 27 43 43 45 45 13 13 27 27 43 43 13 13 13 43 43 43 45 45 45 8 8 8 18 18 18 5 5 8 8 5 5 5 18 18 18 5 5 7 7 9 9 5 5 5 7 7 7 24 24 24 5 5 5 9 9 9 24 24 24 2 2 11 11 34 34 11 11 11 34 34 34 37 37 37 2 11 37 3 3 3 13 13 13 15 15 15 40 40 40 15 46 18 18 19 19 18 18 25 25 22 25 21 21 21 25 25 25 20 20 20 9 9 22 22 30 30 7 33 39 7 7 33 33 34 34 19 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 38 38 12 12 12 12 12 12 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 6 6 6 6 6 6 17 17 17 17 26 26 26 26 26 26 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 34 34 34 32 32 32 32 32 32 26 26 26 26 26 26 40 40 20 20 20 20 38 38 38 38 21 21 29 29 29 29 29 29 41 41 41 35 35 35 35 35 35 34 34 34 38 38 38 38 38 38 40 40 3 33 3 33 3 33 16 24 16 24 16 24 8 28 46 8 28 46 8 28 46 7 9 24 7 9 24 19 25 19 25 27 28 46 27 28 46 16 45 16 45 16 45 22 30 31 22 30 31 22 30 31 33 34 39 33 34 39 33 34 39 31 36 31 36 31 36 21 42 44 21 42 44 21 42 44 32 32 32 7 34 39 7 34 39 8 27 28 8 27 28 38 38 21 22 21 22 39 40 39 40 41 41 9 30 31 9 30 31 2 42 44 36 37 36 37 36 37 10 10 10 19 40 19 40 19 40 14 14 23.6264 -75.1248 -91.5147 169.7341 133.7968 35.0457 62.2787 -46.8069 163.1778 54.0922 -76.2679 174.6465 104.7302 -135.0562 -16.2511 -133.4067 -13.1931 105.612 -15.4412 104.7724 -136.4225 -52.4383 -160.2191 56.6704 54.9376 -52.8432 164.0463 -70.812 40.2018 37.2831 148.2969 -25.0817 -139.8379 86.7468 -130.8217 114.4221 -18.9932 -176.4494 -67.4337 -75.0603 33.9554 60.6176 169.6333 36.3196 -87.6517 148.0698 -65.8639 170.1649 45.8864 159.5089 35.5376 -88.7409 90.1488 -140.0668 -25.1204 -160.1707 -30.3863 84.5601 -9.6268 120.1577 -124.896 -64.5572 -172.4594 178.7463 70.8441 38.3984 -69.5038 163.0296 22.8903 -92.9824 -75.3822 144.4785 28.6058 36.5795 -103.5597 140.5675 35.5869 148.1951 -72.6376 -110.5812 113.86 4.4505 -6.3044 -141.8632 108.7272 127.0243 -121.2926 -7.4596 -1.2484 110.4347 -135.7323 -173.4649 -58.1252 -128.1947 -19.4109 -16.8214 91.9624 47.6977 -61.3929 -64.9151 -174.0056 -85.241 26.3389 94.7889 -138.3256 -22.3065 -11.1466 115.7389 -128.242 78.9359 -143.7739 -28.3263 53.5955 -54.9677 164.8031 56.2398 -74.593 176.8438 69.721 -158.9636 -50.128 -10.5051 105.1176 -133.5749 -17.9521 112.8498 -131.5274 92.0092 -16.7922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 531 A 516 A 788 531 1482.8598480109 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.20D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 27 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00164 0.00249 0.00265 0.00301 0.00313 0.00343 0.00376 0.00379 0.00433 0.00558 0.00575 0.00606 0.00645 0.00780 0.00848 0.00988 0.01115 0.01226 0.01403 0.01468 0.01580 0.01833 0.02015 0.02163 0.02253 0.02392 0.02683 0.02757 0.02933 0.03103 0.03198 0.03376 0.03443 0.03538 0.03602 0.03629 0.03700 0.03857 0.04063 0.04198 0.04230 0.04316 0.04390 0.04449 0.04652 0.04751 0.04828 0.04885 0.05011 0.05061 0.05174 0.05260 0.05401 0.05455 0.05528 0.05635 0.05726 0.05791 0.05882 0.05904 0.06040 0.06083 0.06210 0.06296 0.06396 0.06435 0.06463 0.06554 0.06616 0.06697 0.06784 0.06947 0.07037 0.07104 0.07241 0.07259 0.07289 0.07452 0.07546 0.07623 0.07779 0.07868 0.08133 0.08247 0.08775 0.09158 0.09260 0.09686 0.10033 0.10443 0.10541 0.10998 0.11248 0.11677 0.11807 0.11908 0.12215 0.12592 0.13866 0.15039 0.34593 0.37523 0.40190 0.42514 0.43204 0.44954 0.45311 0.46261 0.46895 0.47574 0.47766 0.48071 0.48534 0.49204 0.49347 0.49850 0.50116 0.50510 0.50634 0.51137 0.51308 0.52476 0.54594 0.54827 0.54842 0.54852 0.54909 0.54916 0.54965 0.55056 0.56436 -2.10594832e-07 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 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 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 3.45601 3.31620 1.82392 1.86849 1.85874 3.37409 1.84544 1.86780 1.85912 2.82652 3.29418 1.86220 1.85399 3.31393 3.28578 3.38137 3.39772 1.82403 3.46779 3.36224 1.85052 3.37363 1.82355 3.42134 1.85921 1.82383 1.96398 1.93894 1.93957 2.91102 1.85207 1.85907 2.92376 3.48400 3.36308 1.86004 3.29151 1.86483 1.82483 3.37888 1.82412 1.86875 3.28032 1.86063 1.84873 3.25804 1.82402 1.85798 1.87245 1.85508 1.82475 1.84251 1.55206 2.07367 2.02888 2.01566 1.92871 1.85422 1.83136 1.75959 1.85770 1.78053 1.91852 1.72099 1.83054 1.84715 2.30410 1.85435 1.70389 1.90733 2.12994 2.04440 1.78871 1.81463 1.71175 1.73674 2.20958 1.85506 1.84373 1.84122 1.89395 1.82577 1.84374 1.74250 1.91069 2.90270 1.83836 1.92481 1.79820 1.81216 1.97355 1.96065 1.84727 1.81293 2.03081 1.72582 2.11539 1.85161 2.03473 1.86180 1.85501 2.04174 2.06374 1.87100 1.90668 1.73219 1.79960 2.73587 1.91105 1.84861 1.83632 1.78235 1.91445 1.80644 2.78757 1.82733 2.05869 1.84427 2.06511 1.78410 1.85385 2.95805 3.15240 3.13682 3.04893 2.95623 3.04891 3.07444 3.10155 3.08237 2.96939 3.16536 3.00154 3.04194 2.87251 3.05936 3.18126 3.07005 2.93538 3.24909 3.27820 3.21484 3.15451 3.25717 3.03267 3.10005 3.01763 3.15707 3.02970 3.29692 3.15046 3.19366 3.04121 3.09605 3.14002 3.20554 3.01921 0.27406 -1.46198 -1.78233 2.76482 2.21353 0.47750 1.15272 -0.79488 2.84841 0.90082 -1.23208 3.10351 1.78734 -2.39393 -0.23206 -2.38178 -0.27987 1.88200 -0.25043 1.85148 -2.26984 -0.94550 -2.85912 0.94376 0.95382 -0.95980 2.84308 -1.23932 0.68812 0.65520 2.58265 -0.40893 -2.41140 1.52275 -2.23962 2.04109 -0.30794 -3.08176 -1.08670 -1.26936 0.72570 0.99341 2.98848 0.71393 -1.52746 2.61354 -1.12747 2.91432 0.77213 2.97401 0.73262 -1.40957 1.42441 -2.49692 -0.48508 -2.87269 -0.51083 1.50101 -0.35788 2.00398 -2.26737 -0.93581 -2.94907 -3.04597 1.22396 0.84478 -1.16848 2.73903 0.39057 -1.69728 -1.34464 2.59008 0.50223 0.46021 -1.88826 2.30708 0.63634 2.63701 -1.31441 -1.78429 1.97800 0.12730 0.04079 -2.48011 1.95238 2.40434 -1.97367 0.05040 -0.02881 1.87636 -2.38275 3.11938 -0.98571 -2.19888 -0.28967 -0.26066 1.64854 0.86519 -1.03249 -1.10081 -2.99849 -1.87395 0.10827 1.57781 -2.41124 -0.33177 -0.26614 2.02800 -2.17572 1.80870 -2.13959 -0.11168 0.94428 -1.01415 2.74181 0.78338 -1.34954 2.97521 1.14828 -2.74129 -0.91154 -0.15684 1.82340 -2.28217 -0.30193 2.03862 -2.26432 1.50623 -0.38531 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00005 0.00000 -0.00002 -0.00006 0.00003 -0.00035 0.00003 0.00005 -0.00004 0.00027 -0.00035 0.00004 0.00006 -0.00030 -0.00032 0.00043 -0.00057 -0.00002 0.00069 -0.00036 0.00001 0.00026 -0.00000 -0.00035 0.00000 -0.00001 -0.00007 0.00003 -0.00003 0.00007 -0.00003 -0.00002 0.00025 -0.00014 -0.00007 0.00001 0.00028 0.00001 0.00000 -0.00014 0.00001 0.00003 -0.00025 -0.00001 -0.00008 0.00031 0.00000 0.00004 -0.00005 0.00005 -0.00001 0.00002 -0.00017 -0.00001 0.00027 -0.00022 -0.00002 0.00009 -0.00004 0.00001 -0.00016 -0.00030 -0.00021 0.00029 -0.00008 0.00009 0.00010 0.00009 0.00007 -0.00001 0.00013 -0.00033 0.00011 -0.00001 -0.00016 -0.00034 -0.00065 0.00005 -0.00015 -0.00000 -0.00015 -0.00023 0.00009 0.00013 -0.00015 0.00026 -0.00003 0.00006 -0.00010 -0.00016 0.00026 0.00010 -0.00007 0.00005 -0.00022 0.00041 0.00013 -0.00016 -0.00006 -0.00024 -0.00012 -0.00010 -0.00000 0.00028 0.00012 -0.00019 -0.00013 0.00001 -0.00009 0.00001 -0.00009 0.00025 -0.00022 -0.00013 0.00002 -0.00056 0.00033 0.00030 -0.00043 0.00042 0.00007 -0.00003 -0.00026 0.00040 -0.00018 0.00033 0.00008 0.00005 0.00009 -0.00002 -0.00014 -0.00010 0.00014 0.00027 0.00017 -0.00031 0.00013 0.00006 0.00017 -0.00015 -0.00033 -0.00024 -0.00013 0.00024 0.00024 0.00006 -0.00004 -0.00020 -0.00006 0.00023 0.00006 0.00045 0.00000 0.00051 -0.00045 0.00006 -0.00009 -0.00012 0.00009 0.00022 0.00042 -0.00016 0.00005 0.00016 0.00020 0.00005 0.00010 -0.00022 -0.00017 0.00030 0.00048 0.00019 0.00013 0.00032 0.00002 0.00006 0.00025 -0.00005 0.00003 0.00026 0.00010 -0.00008 0.00014 -0.00001 0.00028 -0.00002 0.00021 -0.00009 -0.00019 -0.00017 -0.00018 -0.00010 -0.00008 -0.00009 -0.00023 -0.00024 -0.00047 -0.00048 -0.00037 -0.00038 0.00021 -0.00008 0.00006 0.00060 0.00031 0.00045 0.00015 -0.00014 -0.00000 0.00026 0.00027 0.00026 -0.00011 -0.00010 -0.00010 -0.00008 -0.00007 -0.00008 -0.00055 -0.00026 -0.00059 -0.00030 -0.00047 -0.00018 -0.00013 0.00079 0.00024 0.00005 0.00097 0.00042 0.00019 0.00111 0.00056 -0.00049 -0.00027 -0.00052 -0.00001 0.00003 0.00023 -0.00007 -0.00003 0.00017 -0.00087 -0.00098 -0.00118 0.00007 -0.00004 -0.00025 0.00030 -0.00035 0.00034 0.00042 0.00010 0.00018 -0.00037 -0.00030 -0.00012 -0.00004 -0.00112 -0.00120 -0.00052 -0.00009 -0.00045 -0.00068 -0.00025 -0.00060 0.00151 0.00105 0.00122 -0.00046 -0.00039 -0.00011 -0.00004 -0.00059 -0.00053 0.00087 0.00084 0.00062 -0.00003 -0.00030 0.00008 -0.00018 -0.00000 -0.00026 0.00040 0.00025 -0.00016 -0.00015 0.00002 0.00004 -0.00001 0.00005 -0.00001 -0.00002 -0.00001 0.00004 0.00010 0.00001 -0.00001 0.00000 -0.00010 0.00016 -0.00000 0.00001 -0.00010 -0.00011 0.00000 -0.00002 0.00000 0.00017 0.00001 0.00000 -0.00000 -0.00002 0.00003 0.00002 0.00002 0.00003 -0.00006 0.00007 -0.00012 0.00001 -0.00010 0.00001 -0.00000 -0.00012 -0.00001 0.00002 -0.00022 -0.00000 0.00002 0.00012 -0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00013 -0.00003 0.00018 -0.00008 -0.00005 -0.00012 0.00002 0.00007 -0.00013 -0.00017 -0.00004 0.00002 0.00005 -0.00003 0.00009 -0.00002 -0.00002 0.00004 -0.00005 -0.00001 0.00007 -0.00000 -0.00001 -0.00003 -0.00008 0.00001 -0.00000 -0.00001 -0.00002 0.00010 -0.00004 -0.00022 -0.00006 0.00000 0.00003 0.00011 0.00005 0.00005 0.00001 -0.00006 0.00008 0.00012 -0.00015 0.00005 -0.00000 -0.00008 -0.00009 0.00005 0.00008 0.00009 -0.00018 0.00007 -0.00004 0.00013 -0.00000 -0.00005 0.00012 -0.00006 0.00006 -0.00010 0.00008 0.00004 -0.00006 -0.00003 0.00003 0.00004 -0.00004 0.00002 -0.00002 0.00011 0.00008 -0.00005 0.00006 0.00004 -0.00014 0.00005 -0.00010 0.00009 0.00004 -0.00001 -0.00008 0.00007 -0.00005 0.00000 0.00003 -0.00011 -0.00005 -0.00006 -0.00008 -0.00002 0.00022 0.00002 -0.00010 -0.00005 0.00005 0.00019 -0.00014 -0.00011 0.00012 -0.00019 -0.00011 -0.00025 0.00010 -0.00002 -0.00008 -0.00005 -0.00002 -0.00002 0.00002 -0.00004 -0.00001 0.00017 0.00009 0.00034 0.00026 0.00017 0.00008 -0.00001 0.00011 0.00002 -0.00002 0.00010 0.00001 -0.00024 -0.00012 -0.00021 0.00007 0.00010 0.00001 -0.00002 0.00000 -0.00009 0.00004 0.00013 0.00005 0.00014 -0.00002 -0.00011 0.00011 -0.00007 -0.00016 0.00006 -0.00015 0.00004 -0.00033 -0.00015 -0.00013 0.00005 -0.00022 -0.00013 -0.00016 -0.00004 0.00004 0.00001 -0.00017 -0.00008 -0.00012 0.00017 -0.00003 -0.00007 0.00009 -0.00011 -0.00015 0.00022 0.00002 -0.00002 0.00012 -0.00006 0.00018 0.00001 0.00012 -0.00005 -0.00006 0.00000 -0.00002 -0.00012 -0.00006 -0.00008 -0.00002 0.00004 0.00002 -0.00007 -0.00013 -0.00011 0.00000 0.00015 0.00012 -0.00001 0.00014 0.00011 -0.00013 -0.00005 0.00006 -0.00007 0.00001 0.00013 -0.00002 -0.00007 0.00006 -0.00007 0.00011 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00010 -0.00026 -0.00012 -0.00009 -0.00005 0.00017 0.00020 0.00023 0.00018 0.00017 0.00014 0.00022 0.00013 0.00030 0.00020 0.00030 0.00021 0.00001 -0.00010 0.00003 0.00001 0.00008 -0.00016 -0.00010 -0.00015 -0.00008 0.00008 0.00015 -0.00020 -0.00015 0.00000 -0.00002 0.00001 -0.00030 0.00002 0.00003 -0.00006 0.00031 -0.00025 0.00005 0.00005 -0.00030 -0.00042 0.00058 -0.00057 -0.00001 0.00059 -0.00048 0.00001 0.00024 -0.00000 -0.00017 0.00002 -0.00001 -0.00007 0.00001 -0.00000 0.00010 -0.00001 0.00001 0.00019 -0.00007 -0.00019 0.00002 0.00018 0.00002 -0.00000 -0.00026 0.00000 0.00005 -0.00047 -0.00002 -0.00006 0.00043 0.00000 0.00004 -0.00005 0.00003 -0.00000 0.00002 -0.00004 -0.00004 0.00045 -0.00030 -0.00007 -0.00003 -0.00003 0.00008 -0.00028 -0.00047 -0.00025 0.00032 -0.00003 0.00006 0.00019 0.00007 0.00005 0.00003 0.00008 -0.00035 0.00018 -0.00001 -0.00016 -0.00037 -0.00073 0.00006 -0.00016 -0.00001 -0.00017 -0.00014 0.00005 -0.00008 -0.00021 0.00025 0.00000 0.00017 -0.00005 -0.00011 0.00027 0.00004 0.00001 0.00018 -0.00037 0.00046 0.00013 -0.00025 -0.00015 -0.00019 -0.00004 -0.00001 -0.00019 0.00034 0.00008 -0.00006 -0.00013 -0.00004 0.00003 -0.00005 -0.00003 0.00016 -0.00014 -0.00009 -0.00003 -0.00059 0.00037 0.00034 -0.00047 0.00044 0.00006 0.00009 -0.00018 0.00035 -0.00012 0.00036 -0.00006 0.00010 -0.00002 0.00008 -0.00011 -0.00011 0.00006 0.00034 0.00012 -0.00031 0.00017 -0.00005 0.00012 -0.00021 -0.00041 -0.00027 0.00009 0.00026 0.00013 0.00001 0.00001 -0.00001 -0.00020 0.00012 0.00018 0.00026 -0.00011 0.00026 -0.00035 0.00004 -0.00016 -0.00017 0.00007 0.00020 0.00044 -0.00020 0.00004 0.00033 0.00029 0.00039 0.00036 -0.00005 -0.00009 0.00029 0.00059 0.00021 0.00011 0.00042 0.00003 -0.00018 0.00013 -0.00025 0.00010 0.00035 0.00011 -0.00011 0.00014 -0.00010 0.00032 0.00011 0.00026 0.00005 -0.00022 -0.00028 -0.00008 -0.00017 -0.00024 -0.00003 -0.00037 -0.00020 -0.00080 -0.00063 -0.00049 -0.00032 -0.00001 -0.00022 -0.00011 0.00056 0.00035 0.00046 -0.00002 -0.00022 -0.00012 0.00043 0.00024 0.00019 -0.00001 -0.00020 -0.00026 0.00014 -0.00005 -0.00010 -0.00043 -0.00032 -0.00041 -0.00030 -0.00034 -0.00023 -0.00018 0.00079 0.00023 -0.00006 0.00091 0.00034 0.00017 0.00115 0.00058 -0.00055 -0.00039 -0.00064 -0.00001 0.00017 0.00036 -0.00008 0.00011 0.00029 -0.00100 -0.00103 -0.00112 -0.00000 -0.00003 -0.00012 0.00029 -0.00042 0.00041 0.00035 0.00021 0.00016 -0.00035 -0.00028 -0.00010 -0.00004 -0.00122 -0.00147 -0.00064 -0.00019 -0.00050 -0.00051 -0.00005 -0.00037 0.00169 0.00122 0.00136 -0.00023 -0.00026 0.00019 0.00016 -0.00029 -0.00032 0.00088 0.00074 0.00065 -0.00002 -0.00021 -0.00008 -0.00028 -0.00015 -0.00035 0.00048 0.00040 3.45581 3.31605 1.82392 1.86846 1.85876 3.37379 1.84547 1.86783 1.85906 2.82682 3.29393 1.86225 1.85404 3.31363 3.28536 3.38195 3.39716 1.82402 3.46838 3.36176 1.85053 3.37388 1.82355 3.42116 1.85922 1.82383 1.96391 1.93894 1.93957 2.91112 1.85206 1.85908 2.92395 3.48392 3.36289 1.86005 3.29168 1.86485 1.82482 3.37863 1.82412 1.86880 3.27985 1.86061 1.84866 3.25848 1.82402 1.85803 1.87240 1.85511 1.82474 1.84253 1.55202 2.07363 2.02933 2.01536 1.92864 1.85419 1.83133 1.75967 1.85742 1.78006 1.91826 1.72131 1.83052 1.84721 2.30429 1.85442 1.70394 1.90735 2.13002 2.04405 1.78889 1.81461 1.71158 1.73637 2.20885 1.85512 1.84358 1.84121 1.89378 1.82564 1.84379 1.74242 1.91048 2.90296 1.83836 1.92497 1.79814 1.81205 1.97382 1.96068 1.84728 1.81311 2.03044 1.72627 2.11552 1.85137 2.03458 1.86160 1.85497 2.04173 2.06355 1.87135 1.90676 1.73213 1.79947 2.73583 1.91108 1.84856 1.83629 1.78250 1.91430 1.80636 2.78753 1.82674 2.05905 1.84461 2.06463 1.78454 1.85391 2.95814 3.15221 3.13717 3.04881 2.95659 3.04885 3.07455 3.10154 3.08245 2.96928 3.16525 3.00160 3.04228 2.87263 3.05906 3.18143 3.07000 2.93551 3.24888 3.27778 3.21457 3.15461 3.25743 3.03281 3.10006 3.01764 3.15706 3.02950 3.29704 3.15064 3.19392 3.04110 3.09631 3.13967 3.20558 3.01905 0.27388 -1.46191 -1.78213 2.76526 2.21333 0.47754 1.15305 -0.79458 2.84881 0.90117 -1.23213 3.10342 1.78763 -2.39333 -0.23185 -2.38167 -0.27945 1.88203 -0.25061 1.85161 -2.27009 -0.94540 -2.85877 0.94387 0.95371 -0.95966 2.84298 -1.23901 0.68823 0.65546 2.58270 -0.40914 -2.41168 1.52267 -2.23979 2.04085 -0.30798 -3.08214 -1.08690 -1.27016 0.72508 0.99292 2.98816 0.71392 -1.52767 2.61343 -1.12691 2.91468 0.77259 2.97399 0.73240 -1.40968 1.42484 -2.49668 -0.48490 -2.87270 -0.51103 1.50075 -0.35774 2.00393 -2.26747 -0.93624 -2.94939 -3.04638 1.22367 0.84443 -1.16871 2.73885 0.39136 -1.69705 -1.34470 2.59099 0.50258 0.46038 -1.88711 2.30766 0.63579 2.63662 -1.31504 -1.78431 1.97817 0.12766 0.04071 -2.48000 1.95267 2.40334 -1.97470 0.04928 -0.02881 1.87633 -2.38288 3.11967 -0.98613 -2.19847 -0.28933 -0.26045 1.64870 0.86484 -1.03277 -1.10091 -2.99853 -1.87517 0.10680 1.57717 -2.41143 -0.33227 -0.26665 2.02794 -2.17609 1.81039 -2.13837 -0.11032 0.94405 -1.01441 2.74199 0.78354 -1.34984 2.97489 1.14916 -2.74055 -0.91090 -0.15686 1.82319 -2.28226 -0.30221 2.03847 -2.26467 1.50671 -0.38492 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.001441 0.000346 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.014765e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 3 4 4 4 5 6 6 6 7 8 9 10 10 10 12 12 14 14 14 16 17 17 17 19 20 20 20 21 22 23 23 26 26 26 29 29 31 32 32 32 35 35 38 38 41 41 13 27 43 45 10 41 12 5 8 18 6 7 9 24 32 26 29 11 34 37 13 33 15 40 46 23 18 19 25 38 21 22 25 41 29 24 45 27 28 46 30 31 35 33 34 39 36 37 39 40 42 44 1.8288 1.7549 0.9652 0.9888 0.9836 1.7855 0.9766 0.9884 0.9838 1.4957 1.7432 0.9854 0.9811 1.7537 1.7388 1.7893 1.798 0.9652 1.8351 1.7792 0.9793 1.7852 0.965 1.8105 0.9838 0.9651 1.0393 1.026 1.0264 1.5404 0.9801 0.9838 1.5472 1.8437 1.7797 0.9843 1.7418 0.9868 0.9657 1.788 0.9653 0.9889 1.7359 0.9846 0.9783 1.7241 0.9652 0.9832 0.9909 0.9817 0.9656 0.975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 27 27 43 5 5 8 5 5 5 7 7 9 2 2 2 11 11 34 3 3 13 15 15 40 18 18 19 21 21 22 20 16 16 24 8 8 8 27 27 28 9 9 9 22 22 30 7 7 7 33 33 34 10 31 31 36 19 19 39 14 2 2 2 21 21 42 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 21 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 34 35 35 35 38 38 38 40 41 41 41 41 41 41 27 43 45 43 45 45 8 18 18 7 9 24 9 24 24 11 34 37 34 37 37 13 33 33 40 46 46 19 25 25 22 25 25 41 24 45 45 27 28 46 28 46 46 22 30 31 30 31 31 33 34 39 34 39 39 32 36 37 37 39 40 40 38 21 42 44 42 44 44 88.9264 118.8128 116.2463 115.4888 110.5071 106.2391 104.9292 100.8173 106.4385 102.0169 109.9229 98.6057 104.8824 105.8342 132.015 106.2466 97.6258 109.2817 122.0367 117.1352 102.4855 103.9704 98.0759 99.5076 126.5998 106.2872 105.638 105.494 108.5155 104.609 105.6383 99.8379 109.4746 166.3125 105.3301 110.2833 103.0292 103.8291 113.0761 112.3368 105.8409 103.8731 116.3568 98.8821 121.2026 106.0896 116.5816 106.673 106.2843 116.9831 118.2435 107.2007 109.2449 99.2473 103.1097 156.7538 109.4951 105.9174 105.2132 102.121 109.6897 103.5016 159.7158 104.6981 117.954 105.6689 118.3218 102.2214 106.2179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 4 6 4 6 1 4 17 20 6 17 1 29 12 10 32 1 14 10 4 6 4 6 1 4 17 20 6 17 1 29 12 10 32 1 2 5 7 8 9 13 18 19 22 24 25 27 31 33 37 39 45 46 2 5 7 8 9 13 18 19 22 24 25 27 31 33 37 39 45 41 6 32 26 29 12 17 38 29 23 20 26 35 32 35 38 23 26 41 6 32 26 29 12 17 38 29 23 20 26 35 32 35 38 23 1 1 1 2 10 6 3 1 1 3 6 2 3 8 4 2 2 2 1 1 1 2 10 6 3 1 1 3 6 2 3 8 4 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.4838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.6191 179.7267 174.6906 169.3794 174.6897 176.1526 177.7058 176.6069 170.1334 181.3616 171.9757 174.2903 164.5829 175.2886 182.2729 175.901 168.1851 186.1594 187.8269 184.1965 180.7404 186.622 173.7594 177.6197 172.8977 180.8866 173.589 188.8996 180.5078 182.9833 174.2483 177.3905 179.9097 183.6639 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 27 27 43 43 45 45 13 13 27 27 43 43 13 13 13 43 43 43 45 45 45 8 8 8 18 18 18 5 5 8 8 5 5 5 18 18 18 5 5 7 7 9 9 5 5 5 7 7 7 24 24 24 5 5 5 9 9 9 24 24 24 2 2 11 11 34 34 11 11 11 34 34 34 37 37 37 2 11 37 3 3 3 13 13 13 15 15 15 40 40 40 15 46 18 18 19 19 18 18 25 25 22 25 21 21 21 25 25 25 20 20 20 9 9 22 22 30 30 7 33 39 7 7 33 33 34 34 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 38 12 12 12 12 12 12 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 6 6 6 6 6 6 17 17 17 17 26 26 26 26 26 26 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 34 34 34 32 32 32 32 32 32 26 26 26 26 26 26 40 40 20 20 20 20 38 38 38 38 21 21 29 29 29 29 29 29 41 41 41 35 35 35 35 35 35 34 34 34 38 38 38 38 38 38 40 3 33 3 33 3 33 16 24 16 24 16 24 8 28 46 8 28 46 8 28 46 7 9 24 7 9 24 19 25 19 25 27 28 46 27 28 46 16 45 16 45 16 45 22 30 31 22 30 31 22 30 31 33 34 39 33 34 39 33 34 39 31 36 31 36 31 36 21 42 44 21 42 44 21 42 44 32 32 32 7 34 39 7 34 39 8 27 28 8 27 28 38 38 21 22 21 22 39 40 39 40 41 41 9 30 31 9 30 31 2 42 44 36 37 36 37 36 37 10 10 10 19 40 19 40 19 40 14 15.7023 -83.7653 -102.1201 158.4123 126.8261 27.3585 66.046 -45.5431 163.2021 51.613 -70.5929 177.818 102.4071 -137.1619 -13.2962 -136.4661 -16.0352 107.8305 -14.3488 106.0821 -130.0522 -54.1733 -163.8157 54.0737 54.6496 -54.9928 162.8966 -71.0081 39.4262 37.5404 147.9747 -23.4297 -138.163 87.247 -128.3206 116.9461 -17.6439 -176.572 -62.2631 -72.7292 41.5798 56.9184 171.2274 40.9052 -87.517 149.7446 -64.5995 166.9784 44.2399 170.3984 41.9763 -80.7622 81.6125 -143.0629 -27.7932 -164.5928 -29.2682 86.0014 -20.5047 114.8198 -129.9105 -53.6181 -168.9691 -174.5212 70.1278 48.4021 -66.9489 156.9351 22.378 -97.2469 -77.0421 148.4008 28.7759 26.368 -108.1891 132.186 36.4596 151.0897 -75.31 -102.2325 113.3308 7.2938 2.337 -142.0997 111.8632 137.7588 -113.083 2.8878 -1.6506 107.5076 -136.5217 178.7275 -56.4772 -125.9863 -16.5971 -14.9347 94.4545 49.5716 -59.1574 -63.0718 -171.8008 -107.3696 6.2032 90.4017 -138.1541 -19.0092 -15.2487 116.1956 -124.6595 103.6309 -122.5893 -6.3988 54.1033 -58.1065 157.094 44.8842 -77.3232 170.4671 65.7916 -157.0643 -52.2276 -8.9862 104.4734 -130.759 -17.2993 116.8042 -129.7362 86.3008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3(BJ) -0.0505092572 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5387,-2.2813,2.849;-.7135,2.9505,-1.5962;-3.2578,-1.2708,.4824;1.7444,-2.1046,.2186;1.616,-1.293,.7684;1.2285,.1659,1.5942;.3607,.3722,1.1767;.9242,-2.6284,.3592;1.8334,.8608,1.2581;-.9832,3.2649,-.7054;-1.7612,3.814,-.8465;-3.1923,-.6893,1.2536;-2.6867,-1.2188,1.8994;-2.618,-2.4854,-1.1173;-3.0477,-3.2091,-1.5834;.2838,-.452,4.568;1.4647,-1.1947,-2.0882;1.6254,-1.593,-1.131;.4532,-.986,-2.132;2.4669,1.1271,-2.2604;1.6844,1.5996,-2.6009;2.5932,1.4737,-1.3477;.6001,-1.1026,3.9329;.9065,-.5755,3.166;1.9313,-.2745,-2.1399;-.6615,-3.3885,.5752;-.9779,-3.0425,1.4462;-.607,-4.3443,.6798;2.7008,2.0799,.2918;3.6056,2.2693,.5611;2.2277,2.9513,.2987;-1.0772,.6956,.2912;-1.9068,.3275,.6762;-1.2173,1.6384,.0749;1.3312,4.3777,.2525;1.1706,4.6015,1.1749;.4647,4.0611,-.0802;-.9723,-.5378,-2.0865;-1.0055,-.053,-1.2225;-1.5893,-1.2892,-1.9473;-.0716,2.1452,-3.0252;-.2801,2.5418,-3.8777;-1.9058,-2.9111,3.4778;-.5284,1.2914,-3.0195;-.7658,-1.8555,3.3012;-1.9391,-2.9031,-.5444; 0.000000 6.914650 0.000000 3.094661 5.349171 0.000000 4.210636 5.906739 5.078151 0.000000 3.906074 5.387532 4.882220 0.988732 0.000000 3.901390 4.658749 4.840152 2.704376 1.720551 0.000000 3.666816 3.935750 4.034215 2.994589 2.124947 0.984899 0.000000 3.519258 6.134385 4.398600 0.983345 1.558627 3.070139 3.160637 0.000000 4.875927 4.358927 5.573623 3.143582 2.219416 0.980662 1.553747 3.716049 0.000000 6.610823 0.982345 5.211288 6.093112 5.450022 4.447904 3.703508 6.285174 4.191447 0.000000 7.131586 1.550858 5.464581 6.960924 6.332070 5.310764 4.521241 7.083122 5.106040 0.962628 0.000000 2.795405 5.245364 0.968072 5.238943 4.870293 4.515659 3.708985 4.637481 5.259310 4.934935 5.170934 0.000000 1.829905 5.787556 1.528580 4.821321 4.449462 4.164086 3.512884 4.171071 5.016692 5.458095 5.807434 0.976266 0.000000 4.115528 5.779811 2.108038 4.578254 4.785834 5.401568 4.722370 3.840280 6.054251 5.992398 6.363252 3.029390 3.272496 0.000000 4.773212 6.587053 2.840555 5.237501 5.563455 6.306580 5.662192 4.459476 6.961476 6.851680 7.177901 3.797228 4.027542 0.962052 0.000000 3.102109 7.111139 5.468564 4.876694 4.113213 3.180848 3.490880 4.781260 3.883296 6.574900 7.190104 4.808844 4.066147 6.699067 7.519295 0.000000 5.880202 4.708487 5.377354 2.495480 2.862337 3.932793 3.785961 2.887507 3.944435 5.271884 6.085688 5.754218 5.756348 4.390537 4.967271 6.800807 0.000000 5.130906 5.131320 5.152994 1.448236 1.923027 3.267678 3.284357 1.945482 3.431008 5.530395 6.386371 5.451079 5.283767 4.336300 4.965341 5.964944 1.049108 0.000000 5.518634 4.140562 4.548391 2.905805 3.139833 3.976395 3.577722 3.020877 4.099687 4.708316 5.440194 4.983979 5.115174 3.565152 4.183229 6.723310 1.033715 1.656639 0.000000 7.332602 3.725709 6.785623 4.136537 3.969189 4.161092 4.101084 4.831779 3.584892 4.346395 5.205266 6.904608 7.026099 6.341355 7.047752 7.340655 2.534733 3.063008 2.921687 0.000000 7.426324 2.929925 6.493922 4.655522 4.441156 4.456626 4.186677 5.216910 3.931832 3.671810 4.455714 6.624054 6.877646 6.115452 6.822806 7.587009 2.849416 3.515124 2.901823 0.975428 0.000000 6.984574 3.629991 6.716794 3.997229 3.617663 3.496717 3.545344 4.746204 2.782590 4.051091 4.968742 6.702011 6.757962 6.548577 7.335044 6.635979 2.990376 3.223004 3.353255 0.984406 1.553120 0.000000 2.671927 6.980240 5.178607 4.013729 3.328981 2.733767 3.135154 3.899287 3.539812 6.564739 7.252002 4.661808 3.866824 6.145993 6.940735 0.962604 6.083573 5.189924 6.067768 6.841958 7.153124 6.204327 0.000000 2.998320 6.142926 5.002718 3.424636 2.601288 1.767480 2.270162 3.477525 2.561648 5.771275 6.518034 4.524518 3.863938 5.866625 6.717823 1.538989 5.319977 4.474034 5.333174 5.897356 6.212307 5.236136 0.979709 0.000000 6.399749 4.206079 5.898802 2.991091 3.097587 3.825002 3.726158 3.577847 3.583875 4.804066 5.658854 6.159478 6.207513 5.160432 5.806183 6.909465 1.033105 1.688113 1.640429 1.505220 1.945618 2.030180 6.271857 5.412315 0.000000 2.676864 6.700819 3.351764 2.750282 3.100851 4.152604 3.943312 1.771653 4.974646 6.783191 7.423435 3.761850 3.250036 2.740044 3.222663 5.045728 4.053004 3.371232 3.787264 6.182026 6.361702 6.158822 4.253453 4.133375 4.877624 0.000000 1.691657 6.726255 3.043987 3.130164 3.201295 3.896654 3.677612 2.229558 4.813969 6.664327 7.272033 3.237074 2.539946 3.093804 3.672898 4.248330 4.676810 3.939641 4.368147 6.556717 6.709352 6.399556 3.526684 3.549017 5.383803 0.989208 0.000000 3.135133 7.642361 4.063492 3.279969 3.776208 4.954457 4.840307 2.321968 5.777751 7.743402 8.379732 4.513560 3.947273 3.275485 3.516767 5.573270 4.676918 3.979052 4.506495 6.930313 7.165381 6.942668 4.748551 4.761972 5.563906 0.963010 1.555462 0.000000 6.597931 3.997459 6.838736 4.293069 3.575007 2.743581 3.029067 5.032830 1.781108 3.996288 4.920540 6.581954 6.518512 7.149634 8.033339 5.526101 4.232706 4.082999 4.508410 2.734250 3.103440 1.751289 5.272410 4.304798 3.471051 6.425642 6.411287 7.236185 0.000000 7.239195 4.875674 7.722966 4.765724 4.085509 3.337952 3.808814 5.587305 2.368616 4.863344 5.759282 7.446073 7.317834 8.009795 8.881257 5.873201 4.858135 4.658428 5.271268 3.249872 3.759962 2.302448 5.636571 4.707739 4.070479 7.086501 7.071542 7.842132 0.962818 0.000000 6.933281 3.498788 6.924682 5.079637 4.313849 3.230375 3.302796 5.730321 2.333718 3.378871 4.238763 6.598698 6.641086 7.419200 8.326036 5.795495 4.844535 4.801823 4.955735 3.151809 3.245015 2.242226 5.682441 4.733388 4.054654 6.972632 6.893395 7.836252 0.991537 1.559628 0.000000 3.951833 2.962986 2.942489 3.975957 3.381632 2.700848 1.719322 3.880639 3.071398 2.757468 3.389256 2.705137 2.973489 3.804836 4.758495 4.632483 3.961832 3.816354 3.322872 4.388295 4.099720 4.094258 4.394164 3.716898 3.987743 4.115011 3.913720 5.076635 4.023613 4.947489 4.001379 0.000000 3.415003 3.669871 2.101726 4.410928 3.878716 3.270929 2.322481 4.105181 3.822540 3.374972 3.807361 1.737749 2.120255 3.410991 4.349089 4.533462 4.618001 4.408058 3.896212 5.328381 5.025330 5.065516 4.351546 3.863872 4.798269 3.920419 3.579475 4.849201 4.944541 5.845509 4.911354 0.985869 0.000000 4.812789 2.183560 3.576761 4.775240 4.135405 3.233954 2.303711 4.782551 3.363195 1.819136 2.424505 3.272332 3.694810 4.515454 5.440430 5.177906 4.460792 4.469583 3.814188 4.391796 3.947274 4.070670 5.069526 4.355098 4.298571 5.082237 4.883520 6.044071 3.948819 4.888181 3.693516 0.977410 1.598590 0.000000 7.702018 3.104065 7.281331 6.495605 5.701278 4.421578 4.223761 7.018784 3.692192 2.740879 3.329908 6.865793 7.083598 8.035886 8.950118 6.560991 6.045567 6.135939 5.935101 4.262700 3.998055 3.547726 6.641788 5.762195 5.265555 8.024306 7.862375 8.944979 2.675274 3.116641 1.685377 4.400018 5.202763 3.745704 0.000000 7.583928 3.735523 7.387422 6.798217 5.925249 4.455756 4.306121 7.279946 3.799871 3.156071 3.647102 6.858097 7.019958 8.356547 9.295523 6.151181 6.658092 6.625340 6.532161 5.054932 4.850936 4.262612 6.361452 5.552915 5.944804 8.219263 7.944835 9.134089 3.078859 3.427080 2.146652 4.592338 5.290200 3.961294 0.962633 0.000000 7.267700 2.218007 6.527037 6.304212 5.541837 4.308077 3.898485 6.719662 3.729099 1.766663 2.366976 6.141531 6.459660 7.309938 8.212871 6.481190 5.714513 5.866840 5.448151 4.167751 3.728341 3.582109 6.541123 5.677187 5.018962 7.562682 7.407556 8.507412 3.010561 3.672466 2.117434 3.720466 4.487283 2.953369 0.980734 1.538042 0.000000 5.264952 3.532150 3.515752 3.892164 3.926844 4.345813 3.640508 3.734852 4.584097 4.045799 4.593334 4.013490 4.392094 2.727828 3.419944 6.772556 2.523934 2.962167 1.494950 3.824897 3.448306 4.159852 6.247004 5.578602 2.915966 3.912500 4.330548 4.719654 5.099050 5.987170 5.301287 2.680666 3.042160 3.076976 5.910974 6.452992 5.219202 0.000000 4.671859 3.040759 3.076109 3.721320 3.517620 3.601714 2.793422 3.585889 3.879104 3.358056 3.958082 3.364204 3.732482 2.920235 3.776416 5.945665 2.855694 3.049904 1.955883 3.811487 3.444803 3.911151 5.500707 4.815397 3.084732 3.804669 4.007458 4.710890 4.536429 5.462267 4.668421 1.690206 2.135884 2.142174 5.221812 5.669849 4.515754 0.991330 0.000000 4.898054 4.343462 2.947503 4.058315 4.201078 4.753869 4.040027 3.664904 5.158626 4.759163 5.223435 3.629780 4.000757 1.782719 2.438268 6.830683 3.058706 3.330661 2.073159 4.731714 4.414664 5.048385 6.277371 5.734539 3.668987 3.410400 3.868297 4.147302 5.896558 6.778012 6.131600 3.035213 3.097921 3.577499 6.744070 7.215619 6.027465 0.982189 1.547355 0.000000 7.500118 1.761430 5.841585 5.646316 5.390783 5.190963 4.581000 5.935777 4.860512 2.732396 3.222740 6.006739 6.512022 5.618445 6.293165 8.032887 3.793832 4.521232 3.298084 2.839949 1.887125 3.219594 7.708032 6.832968 3.263440 6.628146 6.908456 7.491782 4.323488 5.137901 4.121285 3.756455 4.513540 3.343620 4.206533 5.021612 3.554006 2.981753 2.992327 3.906448 0.000000 8.372278 2.358093 6.512583 6.516716 6.315662 6.153252 5.537559 6.792165 5.802492 3.328820 3.605635 6.726930 7.301307 6.193456 6.782024 8.978349 4.495336 5.317093 4.003790 3.487550 2.525332 3.974608 8.663845 7.793582 3.980139 7.425783 7.746975 8.264136 5.146256 5.905561 4.888744 4.628618 5.318619 4.161477 4.798515 5.645868 4.157447 3.629259 3.782811 4.485208 0.963144 0.000000 0.962688 7.843802 3.673005 4.959540 4.728782 4.779058 4.605654 4.220659 5.756317 7.516219 7.996759 3.396903 2.442372 4.669404 5.196990 3.468400 6.729508 5.953846 6.382815 8.267595 8.377670 7.921599 3.123689 3.668991 7.296086 3.193979 2.237329 3.401397 7.502049 8.106663 7.846022 4.883535 4.282217 5.722903 8.602757 8.438374 8.178587 6.120918 5.574199 5.671192 8.439118 9.299502 0.000000 6.944380 2.193877 5.126248 5.213837 5.062229 5.063571 4.386734 5.375061 4.905222 3.075214 3.550434 5.411047 5.929192 4.716938 5.353829 7.827482 3.319703 4.065085 2.633932 3.094333 2.273019 3.545755 7.439163 6.618570 3.045597 5.902641 6.239201 6.741821 4.691939 5.555778 4.621963 3.408424 4.060501 3.189144 4.867211 5.606821 4.158985 2.100850 2.294460 2.989100 0.968340 1.536760 7.859618 0.000000 0.991579 6.861844 3.807557 3.983196 3.521925 3.313183 3.278007 3.479711 4.278807 6.505311 7.094945 3.382447 2.461808 4.832209 5.558621 2.162488 5.870020 5.042959 5.635694 7.090601 7.264647 6.631591 1.682803 2.110355 6.275256 3.129232 2.212443 3.618095 6.046571 6.605360 6.409496 3.957905 3.599723 4.777058 7.248819 7.068504 6.924873 5.550349 4.875450 5.342789 7.517327 8.432624 1.563625 7.064772 0.000000 3.473050 6.072324 2.336199 3.845563 4.117592 4.901626 4.356464 3.015075 5.625586 6.243717 6.726274 3.115211 3.060699 0.981556 1.549838 6.089831 4.109441 3.842738 3.452366 6.212838 6.134535 6.351601 5.453113 5.223348 4.943185 1.766774 2.214945 2.313067 6.859896 7.662826 7.235167 3.793627 3.453628 4.640013 8.021240 8.303306 7.381953 2.984508 3.074772 2.166795 5.926784 6.596200 4.022396 5.070496 4.154858 0.000000 H31O15(1+) 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 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6849,1.2692,-.7199;2.7937,-.9113,-1.7616;-2.5325,-1.2239,-2.1457;-1.1251,.3155,2.4843;-.7492,.9629,1.8385;-.0661,1.9216,.5837;-.0627,1.2643,-.1498;-1.9351,-.0272,2.0446;.8815,2.0525,.7996;2.5638,-.1532,-2.3425;2.764,-.4409,-3.2391;-2.3617,-.3662,-2.5607;-2.8684,.2611,-2.0104;-2.5875,-2.6964,-.6382;-3.1477,-3.4694,-.5183;-2.2087,3.9911,-.532;.4879,-1.5786,2.2891;-.1806,-.7804,2.4178;.2774,-1.9644,1.3535;2.847,-.7125,1.9584;3.068,-1.1973,1.1414;2.7903,.2312,1.6839;-2.343,3.3865,.205;-1.4662,2.9758,.3549;1.4433,-1.1931,2.2118;-3.2716,-.6718,1.0766;-3.4858,.0588,.445;-4.0729,-.8126,1.592;2.6279,1.8745,1.1006;3.0244,2.5217,1.6929;3.1478,1.924,.2577;.0103,.0003,-1.313;-.7807,-.0902,-1.8944;.8148,.0056,-1.8681;3.975,1.9058,-1.2106;3.7009,2.711,-1.6614;3.517,1.1843,-1.6917;.0604,-2.3732,-.0681;.0739,-1.499,-.5353;-.8541,-2.6968,-.2217;3,-2.1242,-.5011;3.6038,-2.85,-.6913;-4.6104,1.5074,-.8367;2.1223,-2.5285,-.4399;-3.2259,2.0874,-.3988;-2.9037,-2.0343,.0138; 0.3489936 0.2232001 0.2042517 -19.15635 -19.14464 -19.13456 -19.13224 -19.13146 -19.13059 -19.12834 -19.12822 -19.12800 -19.12703 -19.12464 -19.12384 -19.12299 -19.12277 -19.11818 -1.06536 -1.03890 -1.03505 -1.02997 -1.02722 -1.02406 -1.02269 -1.02037 -1.01671 -1.01322 -1.00996 -1.00582 -1.00289 -0.99941 -0.99413 -0.56319 -0.55893 -0.55442 -0.54780 -0.54765 -0.54392 -0.54102 -0.54046 -0.53836 -0.53762 -0.53656 -0.53315 -0.53262 -0.52953 -0.52889 -0.52590 -0.44790 -0.44513 -0.44101 -0.43351 -0.42907 -0.42185 -0.41389 -0.40695 -0.40492 -0.40116 -0.39564 -0.39201 -0.38830 -0.38112 -0.36900 -0.34074 -0.33608 -0.33558 -0.33319 -0.33160 -0.33072 -0.32895 -0.32788 -0.32697 -0.32584 -0.32435 -0.32411 -0.32188 -0.31848 -0.00326 0.01784 0.03165 0.04346 0.04860 0.05962 0.06543 0.07182 0.08327 0.08941 0.09384 0.09789 0.10440 0.11123 0.11361 0.12001 0.12501 0.12844 0.13185 0.13639 0.14182 0.14476 0.15022 0.15191 0.16012 0.16076 0.16813 0.17014 0.17334 0.17927 0.18564 0.18801 0.18960 0.19499 0.19700 0.19914 0.20542 0.20588 0.21696 0.21744 0.22500 0.22881 0.23110 0.23407 0.23785 0.24044 0.24506 0.24808 0.25525 0.25574 0.25903 0.26499 0.26672 0.26954 0.27276 0.27483 0.27773 0.27874 0.28385 0.28904 0.29231 0.29441 0.29930 0.30034 0.30733 0.31113 0.31477 0.31999 0.32194 0.32637 0.32926 0.33805 0.34310 0.36035 0.38294 0.38866 0.39347 0.40873 0.41216 0.42531 0.45057 0.45586 0.45921 0.46667 0.47111 0.47475 0.48244 0.49736 0.50373 0.51251 0.51512 0.51887 0.52571 0.53263 0.53634 0.53940 0.55462 0.55812 0.56090 0.57137 0.57774 0.58236 0.58675 0.59135 0.59408 0.61282 0.61737 0.61771 0.62815 0.63501 0.63676 0.63947 0.65255 0.66766 0.67328 0.67812 0.68681 0.68897 0.70742 0.73433 0.74386 0.75671 0.92231 0.93938 0.95105 0.95694 0.96528 0.97381 0.97999 0.98724 0.99060 0.99536 1.00015 1.00627 1.00956 1.03011 1.03313 1.03862 1.04101 1.04793 1.05310 1.05756 1.06559 1.07182 1.07595 1.08444 1.08893 1.09218 1.09434 1.09779 1.09902 1.10813 1.11156 1.11535 1.12874 1.13178 1.13480 1.14094 1.14574 1.15277 1.16138 1.16783 1.17911 1.18296 1.19858 1.20657 1.21984 1.22670 1.22931 1.23604 1.24676 1.26079 1.26744 1.28227 1.28931 1.29569 1.30696 1.31333 1.32442 1.32599 1.33387 1.34314 1.34999 1.35441 1.36088 1.36881 1.37539 1.38148 1.39220 1.39921 1.40564 1.41389 1.41915 1.43252 1.43585 1.44237 1.46197 1.46591 1.46978 1.47927 1.48793 1.49338 1.50507 1.52518 1.53689 1.54952 1.55593 1.56214 1.57691 1.58990 1.59437 1.59943 1.60335 1.60483 1.61584 1.62188 1.63137 1.63957 1.64080 1.64316 1.65642 1.66254 1.67326 1.68421 1.68730 1.69716 1.69958 1.72726 1.72940 1.74353 1.74435 1.75519 1.77153 1.78511 1.78815 1.80920 1.82140 1.82956 1.83747 1.87569 1.87832 1.89490 1.94703 2.01491 2.02047 2.02368 2.03327 2.04441 2.05074 2.05190 2.06431 2.15234 2.19317 2.24289 2.25292 2.26381 2.28468 2.28799 2.29349 2.29749 2.31100 2.31629 2.33603 2.35609 2.35956 2.36903 2.38671 2.41552 2.42371 2.43321 2.44239 2.46808 2.48878 2.52270 2.53385 2.56284 2.57727 2.58788 2.60957 2.62713 2.63371 2.65504 2.65827 2.68761 2.69305 2.70680 2.71697 2.72332 2.73221 2.73975 2.74395 2.75424 2.75755 2.77379 2.79028 2.81005 2.81466 2.82673 2.84259 2.86092 2.86789 2.88192 2.90230 2.92685 2.94564 2.99275 3.07245 3.07553 3.08065 3.08548 3.09193 3.09546 3.09805 3.10710 3.11456 3.11511 3.12310 3.12892 3.13001 3.13905 3.14155 3.14339 3.15027 3.15319 3.15486 3.16493 3.16516 3.17161 3.18177 3.18227 3.19092 3.19421 3.20015 3.20910 3.28544 3.29846 3.30286 3.30833 3.31288 3.31487 3.31998 3.32362 3.32736 3.33294 3.33633 3.34484 3.34963 3.36890 3.38000 3.40821 3.50217 3.66662 3.67985 3.68400 3.68633 3.70562 3.71348 3.72079 3.72594 3.74117 3.74818 3.74895 3.77411 3.78885 3.80079 3.90121 3.90933 3.91208 3.91798 3.92339 3.92901 3.93453 3.93707 3.94100 3.94435 3.95559 3.97020 3.97361 4.00491 4.03370 4.04751 4.98296 5.00340 5.00611 5.00875 5.01628 5.03122 5.04124 5.04569 5.05078 5.06920 5.07642 5.08644 5.11889 5.13776 5.23749 5.37976 5.40690 5.41329 5.41690 5.43395 5.44221 5.45567 5.46228 5.48434 5.48895 5.50595 5.52056 5.52567 5.55963 5.64032 5.66013 5.66654 5.67846 5.67898 5.68150 5.68331 5.68785 5.71408 5.71939 5.72812 5.74191 5.74683 5.75253 5.78080 5.81799 49.87790 49.88728 49.89534 49.90797 49.91248 49.92113 49.92406 49.93143 49.93784 49.94319 49.95246 49.96415 49.97091 49.98292 50.00538 1-A. -1.6086 -1.6691 -5.4258 5.9003 -42.4966 -63.5306 -104.7640 3.9496 -17.2218 -1.6309 27.7671 6.7332 -34.5003 3.9496 -17.2218 -1.6309 -197.0147 -5.3338 -55.1755 27.6001 -46.5205 -24.9369 56.2803 15.5941 -47.8357 60.3093 -2887.1987 -1461.0749 -1581.9478 -117.2775 -159.5584 124.5649 -75.4613 -257.1712 34.1872 -497.4956 -797.8684 -532.3483 8.0086 41.8406 55.2777 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5455,-2.2879,2.8949;-.7498,2.9786,-1.6466;-3.1126,-1.3607,.3519;1.7099,-2.1933,.1797;1.6031,-1.3754,.7243;1.2899,.1511,1.5055;.4291,.4141,1.1043;.8914,-2.7145,.3419;1.9304,.8248,1.1917;-1.0157,3.3339,-.7688;-1.7496,3.9389,-.9334;-3.1452,-.7935,1.1462;-2.6477,-1.3011,1.8198;-2.5799,-2.4805,-1.0937;-3.1621,-3.137,-1.4953;.308,-.2315,4.5215;1.4396,-1.1912,-2.131;1.5862,-1.6298,-1.2003;.4418,-.9551,-2.1687;2.4362,1.1705,-2.247;1.6165,1.6178,-2.5445;2.6164,1.5194,-1.345;.5873,-.9231,3.909;.9076,-.448,3.1086;1.9207,-.2847,-2.1436;-.683,-3.5213,.6107;-.991,-3.1557,1.474;-.6023,-4.4746,.7418;2.8533,2.0987,.3209;3.7568,2.3241,.5755;2.3246,2.9297,.4103;-1.0688,.7912,.3059;-1.8852,.378,.6696;-1.2522,1.726,.0833;1.2525,4.2933,.4763;1.0216,4.4773,1.3953;.415,3.9985,.0539;-1.014,-.4554,-2.1047;-1.0322,.0217,-1.2364;-1.6186,-1.2154,-1.9615;-.1035,2.0632,-3.0367;-.2485,2.4216,-3.9215;-1.9379,-2.8333,3.5879;-.5546,1.1991,-3.0156;-.7961,-1.8007,3.3176;-1.9298,-2.9827,-.5523; 0.000000 6.999649 0.000000 3.127680 5.329802 0.000000 4.240150 6.011194 4.896831 0.000000 3.931667 5.487769 4.730424 0.988397 0.000000 3.989872 4.700127 4.795698 2.725901 1.743203 0.000000 3.795547 3.941379 4.032357 3.048580 2.173736 0.985432 0.000000 3.554996 6.249764 4.226648 0.983804 1.563912 3.118400 3.253138 0.000000 4.967089 4.458572 5.560036 3.190950 2.273069 0.981091 1.558921 3.785309 0.000000 6.731172 0.983605 5.262385 6.235296 5.591599 4.540789 3.757884 6.438494 4.338101 0.000000 7.312427 1.558973 5.621080 7.128215 6.498573 5.434563 4.617764 7.271142 5.268431 0.965237 0.000000 2.801898 5.269359 0.976567 5.144455 4.802434 4.548835 3.773041 4.542151 5.327570 5.023665 5.354271 0.000000 1.828842 5.825254 1.540898 4.740731 4.390354 4.208636 3.594510 4.087413 5.086558 5.554032 5.987021 0.979254 0.000000 4.125052 5.784221 1.904553 4.484004 4.692998 5.353228 4.718512 3.763748 6.040839 6.029922 6.474931 2.860502 3.143880 0.000000 4.754848 6.575916 2.563167 5.237556 5.544097 6.295797 5.680242 4.470417 6.989276 6.856200 7.237404 3.531264 3.824300 0.964981 0.000000 3.210926 7.033464 5.510094 4.966448 4.171912 3.194843 3.479745 4.896367 3.851685 6.515514 7.168139 4.861418 4.144798 6.702871 7.528987 0.000000 5.947570 4.734493 5.188046 2.533124 2.865948 3.879240 3.750391 2.955775 3.917415 5.325479 6.158187 5.649625 5.685668 4.346817 5.036404 6.816002 0.000000 5.197250 5.185894 4.955832 1.495728 1.941402 3.252786 3.290505 2.009453 3.444621 5.620891 6.496865 5.347091 5.211031 4.253439 4.990475 6.027279 1.039294 0.000000 5.600479 4.143282 4.376203 2.942095 3.145586 3.929706 3.547864 3.098501 4.083712 4.741284 5.502708 4.886763 5.056894 3.551480 4.266327 6.730526 1.026040 1.643965 0.000000 7.365697 3.712246 6.629506 4.210848 4.000525 4.053896 3.978914 4.917508 3.492873 4.333759 5.187570 6.820752 6.963708 6.310419 7.103516 7.232385 2.565951 3.107949 2.915831 0.000000 7.405368 2.873584 6.294813 4.685523 4.432203 4.319706 4.021487 5.256018 3.832309 3.609244 4.394741 6.489110 6.763848 6.042410 6.822260 7.420245 2.844734 3.514865 2.853252 0.980071 0.000000 7.056495 3.681249 6.632952 4.114727 3.699874 3.428859 3.464838 4.873150 2.718111 4.100804 5.008500 6.689647 6.758827 6.562353 7.422639 6.542974 3.057815 3.316584 3.395714 0.983780 1.564664 0.000000 2.727655 6.919289 5.151124 4.096542 3.373271 2.724808 3.111179 4.003204 3.498963 6.524887 7.249117 4.645657 3.869525 6.122432 6.940211 0.965132 6.105780 5.253791 6.079519 6.760016 7.011616 6.139044 0.000000 3.073779 6.091094 4.959232 3.502634 2.651209 1.753655 2.233702 3.576522 2.518131 5.747776 6.530250 4.516128 3.876659 5.826896 6.707356 1.550035 5.318777 4.519276 5.322020 5.799919 6.060346 5.160045 0.984289 0.000000 6.435402 4.245912 5.720107 3.014153 3.084741 3.728772 3.641724 3.625137 3.515066 4.858688 5.724898 6.061761 6.132862 5.116629 5.864364 6.857669 1.026378 1.676626 1.624020 1.547186 1.967865 2.092009 6.230568 5.351569 0.000000 2.735466 6.881010 3.261553 2.770374 3.137479 4.263742 4.119153 1.789344 5.104512 7.000514 7.692625 3.713491 3.201764 2.754332 3.275480 5.205687 4.177496 3.465051 3.946498 6.317266 6.453854 6.333971 4.386718 4.267797 4.984071 0.000000 1.754856 6.886702 2.997016 3.145846 3.234361 4.017339 3.859669 2.240471 4.945639 6.866320 7.530300 3.213751 2.510760 3.094108 3.678415 4.418808 4.771109 4.015282 4.490493 6.656392 6.762658 6.543497 3.661314 3.688904 5.459704 0.986826 0.000000 3.210441 7.827914 4.018648 3.296373 3.803765 5.055750 5.009397 2.342809 5.890716 7.963998 8.655041 4.492252 3.926432 3.355041 3.653269 5.754854 4.816936 4.080932 4.684790 7.073294 7.269048 7.116358 4.905038 4.908574 5.678589 0.965656 1.557741 0.000000 6.724388 4.198613 6.896446 4.443997 3.714233 2.764130 3.054237 5.197760 1.797998 4.205104 5.113371 6.710300 6.638243 7.245063 8.179046 5.436284 4.339885 4.221558 4.619519 2.762264 3.157821 1.779665 5.209626 4.247729 3.553097 6.646327 6.611939 7.438168 0.000000 7.400239 5.067131 7.798436 4.975248 4.283282 3.416373 3.873070 5.801020 2.441896 5.060015 5.933341 7.594845 7.463689 8.125501 9.054381 5.830563 5.005185 4.847437 5.410445 3.322851 3.848906 2.374107 5.630386 4.713715 4.191694 7.340314 7.305928 8.077741 0.965283 0.000000 6.955140 3.699425 6.926339 5.164869 4.376407 3.160720 3.225304 5.823670 2.279527 3.565364 4.407208 6.657492 6.679037 7.455641 8.398787 5.564304 4.921698 4.891588 5.028701 3.188811 3.309572 2.270461 5.486589 4.549489 4.125228 7.120396 7.011183 7.968617 0.988898 1.563656 0.000000 4.051007 2.949458 2.968151 4.079695 3.465295 2.722508 1.738761 4.016602 3.127450 2.761091 3.450816 2.743819 3.026887 3.866055 4.801763 4.551061 4.020000 3.895967 3.384518 4.352740 4.002358 4.103230 4.320120 3.646431 4.011832 4.340342 4.116822 5.304271 4.134349 5.070328 4.012388 0.000000 3.489196 3.662946 2.151894 4.447020 3.904587 3.291127 2.355056 4.168942 3.876994 3.400371 3.907488 1.785249 2.173382 3.429702 4.321172 4.474219 4.621660 4.424704 3.904808 5.273409 4.912120 5.062171 4.277849 3.798750 4.778911 4.080785 3.732785 5.019782 5.053300 5.968869 4.929568 0.984604 0.000000 4.909438 2.194092 3.614007 4.913622 4.264076 3.311356 2.364380 4.937542 3.488493 1.835077 2.485637 3.325789 3.758437 4.565370 5.457850 5.095449 4.545142 4.578728 3.889577 4.398047 3.891772 4.128960 5.003756 4.306212 4.366775 5.304279 5.082631 6.269163 4.129223 5.068465 3.788046 0.978303 1.600470 0.000000 7.549185 3.200713 7.144036 6.509445 5.684948 4.268236 4.015008 7.018336 3.605739 2.759641 3.335477 6.757472 6.950748 7.939555 8.864804 6.142386 6.075569 6.164795 5.932864 4.309241 4.051659 3.587693 6.279816 5.433972 5.316762 8.051760 7.843221 8.965784 2.720793 3.187300 1.735873 4.205012 5.021130 3.608173 0.000000 7.389624 3.825849 7.229279 6.815297 5.919692 4.335866 4.116449 7.269662 3.769316 3.184537 3.659505 6.723470 6.858062 8.220507 9.156195 5.696920 6.688885 6.659719 6.522957 5.118833 4.904321 4.336063 5.972547 5.216073 6.000693 8.215697 7.894266 9.121362 3.188560 3.576242 2.250168 4.375358 5.077406 3.802772 0.965232 0.000000 7.171753 2.299757 6.422959 6.327016 5.544400 4.204151 3.735186 6.736040 3.696387 1.779220 2.379887 6.068885 6.370560 7.229418 8.130886 6.153351 5.723340 5.884061 5.429461 4.168599 3.723301 3.598436 6.254091 5.417175 5.043978 7.619873 7.428098 8.561595 3.102541 3.773995 2.217224 3.542925 4.333378 2.818665 0.983203 1.548040 0.000000 5.351375 3.474464 3.355437 3.957049 3.962213 4.325440 3.624424 3.836694 4.601631 4.017880 4.606858 3.901888 4.334295 2.752401 3.489543 6.760523 2.561625 2.992999 1.540445 3.816703 3.377951 4.201956 6.240844 5.556196 2.939887 4.108851 4.483276 4.942280 5.230994 6.137490 5.378660 2.714444 3.024955 3.098751 5.860734 6.381578 5.151575 0.000000 4.760854 2.998606 2.960028 3.798764 3.569529 3.595469 2.787247 3.698394 3.913881 3.345153 3.993947 3.287231 3.701336 2.945613 3.818427 5.917286 2.895003 3.095910 1.998942 3.790910 3.357709 3.945567 5.476439 4.781527 3.104288 4.010744 4.176598 4.930950 4.673036 5.614151 4.736743 1.724083 2.118367 2.166719 5.138113 5.567470 4.424354 0.990857 0.000000 4.973950 4.294565 2.757692 4.076696 4.197425 4.727206 4.030784 3.721967 5.167249 4.741493 5.257464 3.487958 3.919732 1.810494 2.508462 6.834367 3.062935 3.319894 2.087016 4.713270 4.339605 5.078780 6.278066 5.716281 3.664138 3.578887 3.995158 4.354646 6.015858 6.917950 6.193165 3.077263 3.087440 3.600906 6.673141 7.116481 5.948248 0.981665 1.549083 0.000000 7.496372 1.785494 5.679841 5.634835 5.374198 5.121435 4.489014 5.935608 4.852837 2.755009 3.263698 5.908365 6.432466 5.527520 6.226788 7.909570 3.713811 4.457077 3.187656 2.805490 1.843651 3.248884 7.591980 6.715176 3.226065 6.695177 6.954950 7.567578 4.474140 5.293188 4.304463 3.704476 4.444195 3.341752 4.376432 5.170681 3.683209 2.835619 2.875997 3.768365 0.000000 8.386035 2.395159 6.385230 6.477081 6.279320 6.080656 5.454214 6.771706 5.782988 3.370538 3.672112 6.663998 7.250996 6.120697 6.728540 8.867549 4.371234 5.213908 3.866686 3.402528 2.453702 3.957273 8.555882 7.680787 3.897475 7.486466 7.795484 8.332393 5.265402 6.022907 5.064005 4.604648 5.285205 4.186841 5.009729 5.840168 4.327941 3.487633 3.685591 4.352738 0.965615 0.000000 0.965178 7.911359 3.744296 5.033023 4.781633 4.864341 4.723999 4.307523 5.838408 7.606941 8.144974 3.403003 2.444926 4.738502 5.237332 3.561603 6.841735 6.065802 6.505974 8.319140 8.369645 8.001296 3.182569 3.743721 7.364373 3.303268 2.338556 3.546480 7.612686 8.252340 7.840739 4.966170 4.339512 5.791296 8.405232 8.185977 8.043535 6.238080 5.678452 5.789181 8.439508 9.319799 0.000000 6.933620 2.253661 4.943285 5.181285 5.026987 4.994049 4.307843 5.355355 4.900700 3.133403 3.642861 5.291664 5.832041 4.619003 5.283160 7.719995 3.236102 3.985037 2.520025 3.088097 2.260699 3.598393 7.331969 6.508213 3.014763 5.953806 6.269861 6.805172 4.853427 5.722706 4.798078 3.385772 4.003155 3.219809 5.003302 5.717232 4.266004 1.943675 2.186278 2.841257 0.975014 1.552083 7.859960 0.000000 0.988761 6.891144 3.788832 4.034906 3.558406 3.383033 3.362312 3.540763 4.341268 6.565953 7.205844 3.353837 2.433448 4.806628 5.527020 2.265133 5.920920 5.110366 5.687390 7.088037 7.202118 6.663955 1.741790 2.185332 6.285243 3.209430 2.296276 3.717747 6.124019 6.727622 6.369259 3.982744 3.597903 4.806916 7.028951 6.812669 6.763842 5.590989 4.910827 5.374732 7.469050 8.398385 1.562999 7.011878 0.000000 3.537440 6.174716 2.201634 3.795532 4.085887 4.941845 4.454985 2.971643 5.695619 6.386073 6.934462 3.025632 2.994973 0.983849 1.559380 6.190311 4.129724 3.822641 3.513978 6.259611 6.140788 6.447120 5.520964 5.279868 4.963685 1.788029 2.239870 2.379630 7.032893 7.859412 7.347272 3.964815 3.576177 4.799417 8.007774 8.255583 7.389364 3.104228 3.209331 2.281699 5.913443 6.586720 4.142821 5.044432 4.202175 0.000000 H31O15(1+) 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 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.676,1.3959,-.7472;2.8168,-1.005,-1.7833;-2.5046,-1.227,-1.9843;-1.2084,.2441,2.5029;-.7972,.8952,1.8833;.0205,1.8577,.6817;.0581,1.24,-.0852;-2.0281,-.0552,2.0486;.9566,1.9932,.9422;2.649,-.2355,-2.3725;2.9231,-.5077,-3.2571;-2.3714,-.3893,-2.4682;-2.8649,.2704,-1.9389;-2.6311,-2.5938,-.6639;-3.2404,-3.339,-.7321;-1.9046,4.0692,-.5873;.4451,-1.6597,2.2616;-.2347,-.8873,2.408;.2592,-2.013,1.3165;2.8333,-.7848,1.9223;2.9972,-1.2479,1.0743;2.8274,.1744,1.7038;-2.1159,3.4555,.1269;-1.2736,2.986,.3243;1.388,-1.2579,2.2069;-3.426,-.62,1.0849;-3.5963,.1232,.4584;-4.2326,-.7143,1.6074;2.7246,1.893,1.2533;3.1656,2.5204,1.8396;3.1635,1.982,.3716;.0978,.0555,-1.3575;-.7136,-.0366,-1.9076;.8854,.0247,-1.9369;3.8352,1.9783,-1.229;3.5234,2.7543,-1.711;3.4311,1.2092,-1.6893;.0678,-2.3835,-.1664;.1023,-1.4973,-.6084;-.8562,-2.6789,-.317;2.8813,-2.2273,-.4834;3.4771,-2.9785,-.5976;-4.5614,1.7245,-.9463;1.9818,-2.5993,-.4269;-3.1484,2.1805,-.458;-3.0061,-1.9922,.0182; 0.3427676 0.2236232 0.2032094 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 529 529 529 529 529 MxSgAt= 46 MxSgA2= 46. 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. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.21D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 529 529 529 529 529 MxSgAt= 46 MxSgA2= 46. 1 -6.32866633e-01 -6.56692026e-01 -2.13468693e+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 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 1 -0.001067885 0.001464571 -0.000946425 0.000689141 -0.000475367 -0.001629757 -0.000207111 -0.002365882 -0.003863334 0.001616282 -0.001792508 0.001673660 0.000094680 0.000716864 0.000903378 0.000887168 -0.000859667 0.001984290 -0.001169709 0.000508948 -0.000685220 -0.001158109 -0.000973870 0.000402815 0.000576030 0.000643256 -0.000729608 0.001105239 -0.000513918 0.001553200 -0.002370489 0.001863561 0.000086421 -0.001899238 0.001872510 0.000632914 0.001856930 -0.001876658 0.002272498 -0.001435226 0.003463107 0.000533627 -0.001679331 -0.002078256 -0.001499378 -0.000495244 0.001642183 0.002579899 0.000889044 -0.000087927 -0.000995476 -0.000414129 0.000854168 -0.002295806 0.001898453 -0.000388838 -0.000208164 0.001961992 0.000878675 -0.001057631 -0.002422010 0.001546459 -0.000998183 0.000546869 0.000739188 0.001424179 0.000754239 -0.001640725 0.001051026 0.001289000 0.001644566 -0.003018358 -0.000985898 -0.002681310 0.000238019 0.000556060 0.000978745 -0.001757388 -0.000491139 0.000334896 0.000675960 0.000417104 -0.002850599 0.000031951 -0.000232065 -0.001530829 -0.000323967 0.002788121 0.000416221 0.000725891 0.000266497 0.000015218 0.000000679 0.000709468 -0.000092792 0.000572973 -0.000143809 0.000441115 0.000165752 -0.000165025 0.001820457 -0.000150069 0.001516185 0.001123449 -0.000899824 -0.000112489 0.001587468 0.002941565 -0.002688629 -0.001041522 -0.001155441 -0.001140476 0.002155047 -0.002359402 -0.000499724 0.000302871 0.000384073 -0.000528695 -0.000404201 0.000040433 0.002147320 0.000140135 0.001729406 -0.000112662 0.001869538 -0.002422665 -0.001280351 -0.001605892 0.001813128 -0.001597965 -0.004402236 0.000600480 0.000018013 -0.000150248 0.000201696 0.001713572 -0.001209969 0.001776181 0.004402236 0.001454736 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.67474390376 -1147.67474453858 -0.000000634821 -1147.67474453305 0.000000005527 -1147.67474454978 -0.000000016731 -1147.67474454991 -0.000000000121 -1147.67474455 5 1.143725892233e+03 -5.645504650116e+03 1.878044695006e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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 /usr/local/gaussian/gaussian16/g16/l716.exe) PT37387S Tue Nov 5 15:27:35 2024 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.791703 0.397930 0.340412 -0.745397 0.396458 -0.754697 0.357723 0.386802 0.412576 -0.714626 0.345355 -0.702753 0.385334 -0.747438 0.349228 0.322569 -0.691905 0.482379 0.485305 -0.721569 0.359107 0.411025 -0.736442 0.407549 0.462961 -0.727725 0.431112 0.338012 -0.784845 0.341529 0.451209 -0.840611 0.442977 0.416194 -0.727442 0.316235 0.407849 -0.819679 0.397991 0.449425 -0.675876 0.355772 0.342980 0.346555 0.455361 0.386792 1.00000 -19.16823 -19.14223 -19.13485 -19.13482 -19.13249 -19.13201 -19.13198 -19.12865 -19.12703 -19.12588 -19.12555 -19.12454 -19.12403 -19.12020 -19.11688 -1.07404 -1.03628 -1.03298 -1.02788 -1.02511 -1.02257 -1.02172 -1.01901 -1.01294 -1.01186 -1.00875 -1.00516 -1.00323 -0.99851 -0.99411 -0.56923 -0.56291 -0.55642 -0.54947 -0.54806 -0.54415 -0.54199 -0.53963 -0.53715 -0.53622 -0.53533 -0.53340 -0.53310 -0.52842 -0.52694 -0.52419 -0.44792 -0.44367 -0.43981 -0.43214 -0.42686 -0.41930 -0.41692 -0.40590 -0.40257 -0.39922 -0.39484 -0.39160 -0.38652 -0.37935 -0.36894 -0.34016 -0.33708 -0.33601 -0.33372 -0.33264 -0.33169 -0.33051 -0.32851 -0.32658 -0.32567 -0.32528 -0.32398 -0.31919 -0.31905 -0.00406 0.01770 0.03105 0.04254 0.04886 0.05879 0.06461 0.07190 0.08164 0.08796 0.09342 0.09789 0.10527 0.11023 0.11132 0.12056 0.12331 0.12866 0.13091 0.13446 0.14117 0.14600 0.14806 0.15027 0.15986 0.16202 0.16856 0.16954 0.17170 0.17828 0.18273 0.18775 0.18991 0.19331 0.19869 0.20088 0.20356 0.20528 0.21514 0.21924 0.22527 0.22750 0.23002 0.23275 0.23482 0.23935 0.24668 0.24755 0.25240 0.25438 0.25762 0.26191 0.26373 0.26746 0.26830 0.27220 0.27608 0.27890 0.27899 0.28152 0.28829 0.29056 0.29359 0.29875 0.30169 0.30491 0.30664 0.30837 0.31308 0.32269 0.32321 0.33261 0.34139 0.36088 0.37598 0.38636 0.38804 0.40452 0.40951 0.41729 0.44347 0.45117 0.45530 0.46753 0.46844 0.47391 0.48088 0.50187 0.50520 0.50906 0.51534 0.51807 0.52623 0.52902 0.53578 0.54228 0.55345 0.55523 0.56694 0.57509 0.58418 0.58639 0.59007 0.59836 0.60260 0.61099 0.61352 0.61866 0.62414 0.62730 0.63121 0.64055 0.64829 0.65804 0.66690 0.67758 0.68366 0.68996 0.71414 0.72053 0.73041 0.73753 0.92775 0.93950 0.95718 0.96245 0.96805 0.97614 0.99001 0.99164 0.99417 1.00157 1.00556 1.01016 1.01177 1.02812 1.03415 1.03598 1.04034 1.04877 1.05243 1.05798 1.06211 1.06539 1.07157 1.07712 1.08344 1.09018 1.09165 1.09616 1.09970 1.10468 1.10878 1.11117 1.12213 1.12657 1.13278 1.13334 1.14024 1.14256 1.15269 1.16070 1.17630 1.18138 1.19010 1.19265 1.20396 1.22590 1.23985 1.24439 1.25041 1.26520 1.27445 1.28041 1.29091 1.29865 1.30170 1.31327 1.31666 1.31946 1.32849 1.33748 1.34182 1.34828 1.35619 1.36264 1.37121 1.37655 1.38419 1.39230 1.39603 1.40756 1.41439 1.42027 1.42831 1.43727 1.45357 1.46083 1.46299 1.47493 1.48433 1.48772 1.50925 1.51868 1.53121 1.53309 1.54813 1.56123 1.57334 1.57364 1.57892 1.59202 1.60122 1.60685 1.61197 1.61895 1.62284 1.63066 1.64435 1.64889 1.65147 1.65899 1.66630 1.68076 1.68348 1.69802 1.70423 1.72406 1.72950 1.73027 1.74554 1.75908 1.77800 1.78517 1.78620 1.81387 1.82198 1.82750 1.83677 1.87524 1.87601 1.89970 1.93817 2.01921 2.02458 2.02698 2.03224 2.04454 2.04904 2.05189 2.05769 2.20852 2.21534 2.23681 2.24218 2.25207 2.26330 2.27041 2.28183 2.29800 2.30512 2.31524 2.33078 2.34375 2.34837 2.35524 2.38068 2.38296 2.40348 2.41198 2.42420 2.43519 2.47065 2.51460 2.52754 2.54972 2.56243 2.58040 2.58803 2.59966 2.60382 2.60851 2.62346 2.68730 2.69612 2.70082 2.70666 2.71280 2.71541 2.72465 2.73213 2.74454 2.75298 2.76482 2.77634 2.80015 2.81022 2.81582 2.82859 2.86333 2.86820 2.87586 2.89486 2.91154 2.94406 2.97581 3.07543 3.08176 3.08489 3.08582 3.08987 3.09333 3.09929 3.10819 3.11124 3.11261 3.12196 3.12386 3.12706 3.13299 3.13579 3.13938 3.14108 3.14983 3.15150 3.15964 3.16032 3.16669 3.17218 3.17683 3.18013 3.19209 3.19552 3.20616 3.27473 3.29198 3.29793 3.30294 3.30714 3.31174 3.31609 3.31822 3.32058 3.32625 3.33242 3.33971 3.34462 3.36672 3.37904 3.40696 3.49903 3.67729 3.68669 3.69145 3.69733 3.71050 3.71563 3.72106 3.72732 3.73345 3.73787 3.74037 3.75884 3.78277 3.79818 3.89313 3.89754 3.90565 3.90943 3.91476 3.91955 3.92551 3.93180 3.93355 3.93736 3.94623 3.95653 3.96887 3.99151 4.01766 4.05761 4.98548 5.00191 5.00637 5.01160 5.02050 5.03244 5.03831 5.04348 5.04863 5.05876 5.06056 5.07404 5.12477 5.14062 5.21685 5.38064 5.39415 5.40080 5.40873 5.42328 5.43779 5.45108 5.46462 5.48157 5.48934 5.50017 5.51147 5.52409 5.55689 5.64031 5.65132 5.65724 5.65967 5.66467 5.67025 5.67242 5.67553 5.70461 5.71479 5.72245 5.73048 5.73660 5.74750 5.76035 5.76891 49.87352 49.88472 49.88848 49.90931 49.91084 49.91844 49.92054 49.92686 49.93127 49.93415 49.94772 49.95625 49.96716 49.97537 49.99532 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.775203 0.390777 0.363189 -0.750066 0.385197 -0.755411 0.366750 0.396230 0.421283 -0.713977 0.348530 -0.736695 0.387805 -0.738948 0.361204 0.320865 -0.638671 0.479493 0.474413 -0.741734 0.369921 0.416720 -0.737060 0.400126 0.448018 -0.724528 0.416937 0.342871 -0.775991 0.345929 0.433080 -0.824767 0.428897 0.408226 -0.725567 0.314486 0.405452 -0.804343 0.387556 0.447901 -0.693716 0.357725 0.344995 0.358648 0.436197 0.377255 1.00000 -6.48832031e-01 -8.20505721e-01 -1.97867715e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6492 -2.0855 -5.0293 5.6888 -42.8463 -62.6278 -103.3184 4.3260 -15.6724 -1.3585 26.7512 6.9697 -33.7209 4.3260 -15.6724 -1.3585 -200.7212 -9.2463 -51.9550 25.8350 -45.0136 -21.1044 58.7509 18.0540 -52.7296 57.8628 -2802.1509 -1504.0784 -1569.4044 -106.7374 -149.1655 115.7501 -67.3090 -251.3761 32.4691 -505.7856 -772.0235 -528.1906 37.9222 68.7135 56.6505 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1147.6747445 9.992E-9 1.596E-5 -21.0095733,18.7342428,2.2753305,13.2446639,7.9184323,-5.9761087 C01 [X(H31O15)] -2.2225555 0.2598977 -0.0455672 -0.000024777 0.000033684 -0.000063547 0.000009738 0.000002805 0.000020200 0.000000615 -0.000005945 -0.000017131 -0.000004531 0.000001192 0.000034912 -0.000008345 -0.000023932 -0.000022642 0.000015972 0.000019117 0.000038394 -0.000020832 -0.000011643 -0.000015190 0.000017170 0.000018000 -0.000026145 -0.000005442 0.000002745 0.000001384 0.000015779 -0.000001985 -0.000013387 0.000012543 0.000007268 0.000007838 -0.000012503 0.000015354 -0.000003030 -0.000004487 -0.000015336 0.000007038 -0.000014167 -0.000007015 0.000014710 0.000001038 0.000014699 -0.000021878 -0.000000937 -0.000005740 0.000003407 -0.000018654 -0.000014553 -0.000007610 -0.000006831 0.000003985 -0.000007646 0.000018196 -0.000002648 0.000001856 0.000037418 0.000004206 -0.000046665 -0.000003894 -0.000000230 0.000060084 0.000009867 -0.000000602 0.000025954 -0.000026174 -0.000008841 -0.000003448 -0.000007397 0.000000624 0.000001172 0.000007163 0.000013614 0.000015681 -0.000023904 0.000001704 0.000014183 -0.000002175 -0.000002540 0.000018085 -0.000019173 -0.000000417 -0.000023558 0.000018468 -0.000014338 0.000000457 0.000002587 -0.000009799 0.000001685 -0.000025965 0.000008819 0.000016632 -0.000013738 -0.000011023 0.000001550 0.000009390 0.000009567 0.000002279 0.000015037 0.000002975 0.000012578 0.000020563 -0.000017484 0.000016170 0.000003688 0.000003434 0.000007424 -0.000001248 -0.000002015 0.000000168 -0.000011907 0.000011296 0.000003285 0.000009814 -0.000004974 -0.000021614 0.000009696 0.000010016 -0.000019396 -0.000004186 0.000007288 -0.000005307 0.000022326 -0.000002395 -0.000006573 -0.000010244 -0.000008543 0.000001588 -0.000001812 0.000000705 -0.000009065 0.000009393 -0.000017995 0.000015880 0.000006864 -0.000003108 -0.000010765 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5455,-2.2879,2.8949;-.7498,2.9786,-1.6466;-3.1126,-1.3607,.3519;1.7099,-2.1933,.1797;1.6031,-1.3754,.7243;1.2899,.1511,1.5055;.4291,.4141,1.1043;.8914,-2.7145,.3419;1.9304,.8248,1.1917;-1.0157,3.3339,-.7688;-1.7496,3.9389,-.9334;-3.1452,-.7935,1.1462;-2.6477,-1.3011,1.8198;-2.5799,-2.4805,-1.0937;-3.1621,-3.137,-1.4953;.308,-.2315,4.5215;1.4396,-1.1912,-2.131;1.5862,-1.6298,-1.2003;.4418,-.9551,-2.1687;2.4362,1.1705,-2.247;1.6165,1.6178,-2.5445;2.6164,1.5194,-1.345;.5873,-.9231,3.909;.9076,-.448,3.1086;1.9207,-.2847,-2.1436;-.683,-3.5213,.6107;-.991,-3.1557,1.474;-.6023,-4.4746,.7418;2.8533,2.0987,.3209;3.7568,2.3241,.5755;2.3246,2.9297,.4103;-1.0688,.7912,.3059;-1.8852,.378,.6696;-1.2522,1.726,.0833;1.2525,4.2933,.4763;1.0216,4.4773,1.3953;.415,3.9985,.0539;-1.014,-.4554,-2.1047;-1.0322,.0217,-1.2364;-1.6186,-1.2154,-1.9615;-.1035,2.0632,-3.0367;-.2485,2.4216,-3.9215;-1.9379,-2.8333,3.5879;-.5546,1.1991,-3.0156;-.7961,-1.8007,3.3176;-1.9298,-2.9827,-.5523; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OH3O CONF18 water EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5455,-2.2879,2.8949;-.7498,2.9786,-1.6466;-3.1126,-1.3607,.3519;1.7099,-2.1933,.1797;1.6031,-1.3754,.7243;1.2899,.1511,1.5055;.4291,.4141,1.1043;.8914,-2.7145,.3419;1.9304,.8248,1.1917;-1.0157,3.3339,-.7688;-1.7496,3.9389,-.9334;-3.1452,-.7935,1.1462;-2.6477,-1.3011,1.8198;-2.5799,-2.4805,-1.0937;-3.1621,-3.137,-1.4953;.308,-.2315,4.5215;1.4396,-1.1912,-2.131;1.5862,-1.6298,-1.2003;.4418,-.9551,-2.1687;2.4362,1.1705,-2.247;1.6165,1.6178,-2.5445;2.6164,1.5194,-1.345;.5873,-.9231,3.909;.9076,-.448,3.1086;1.9207,-.2847,-2.1436;-.683,-3.5213,.6107;-.991,-3.1557,1.474;-.6023,-4.4746,.7418;2.8533,2.0987,.3209;3.7568,2.3241,.5755;2.3246,2.9297,.4103;-1.0688,.7912,.3059;-1.8852,.378,.6696;-1.2522,1.726,.0833;1.2525,4.2933,.4763;1.0216,4.4773,1.3953;.415,3.9985,.0539;-1.014,-.4554,-2.1047;-1.0322,.0217,-1.2364;-1.6186,-1.2154,-1.9615;-.1035,2.0632,-3.0367;-.2485,2.4216,-3.9215;-1.9379,-2.8333,3.5879;-.5546,1.1991,-3.0156;-.7961,-1.8007,3.3176;-1.9298,-2.9827,-.5523; Optimization 14H2OH3O CONF18 water Redundant internal coordinates found in file. (old form). 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 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF18/opt-b3lyp.chk" Berny optimization. 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 1 1 1 1 2 2 3 4 4 4 5 6 6 6 7 8 9 10 10 10 12 12 14 14 14 16 17 17 17 19 20 20 20 21 22 23 23 26 26 26 29 29 31 32 32 32 35 35 38 38 41 41 13 27 43 45 10 41 12 5 8 18 6 7 9 24 32 26 29 11 34 37 13 33 15 40 46 23 18 19 25 38 21 22 25 41 29 24 45 27 28 46 30 31 35 33 34 39 36 37 39 40 42 44 1.8288 1.7549 0.9652 0.9888 0.9836 1.7855 0.9766 0.9884 0.9838 1.4957 1.7432 0.9854 0.9811 1.7537 1.7388 1.7893 1.798 0.9652 1.8351 1.7792 0.9793 1.7852 0.965 1.8105 0.9838 0.9651 1.0393 1.026 1.0264 1.5404 0.9801 0.9838 1.5472 1.8437 1.7797 0.9843 1.7418 0.9868 0.9657 1.788 0.9653 0.9889 1.7359 0.9846 0.9783 1.7241 0.9652 0.9832 0.9909 0.9817 0.9656 0.975 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 13 13 13 27 27 43 5 5 8 5 5 5 7 7 9 2 2 2 11 11 34 3 3 13 15 15 40 18 18 19 21 21 22 20 16 16 24 8 8 8 27 27 28 9 9 9 22 22 30 7 7 7 33 33 34 10 31 31 36 19 19 39 14 2 2 2 21 21 42 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 21 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 34 35 35 35 38 38 38 40 41 41 41 41 41 41 27 43 45 43 45 45 8 18 18 7 9 24 9 24 24 11 34 37 34 37 37 13 33 33 40 46 46 19 25 25 22 25 25 41 24 45 45 27 28 46 28 46 46 22 30 31 30 31 31 33 34 39 34 39 39 32 36 37 37 39 40 40 38 21 42 44 42 44 44 88.9264 118.8128 116.2463 115.4888 110.5071 106.2391 104.9292 100.8173 106.4385 102.0169 109.9229 98.6057 104.8824 105.8342 132.015 106.2466 97.6258 109.2817 122.0367 117.1352 102.4855 103.9704 98.0759 99.5076 126.5998 106.2872 105.638 105.494 108.5155 104.609 105.6383 99.8379 109.4746 166.3125 105.3301 110.2833 103.0292 103.8291 113.0761 112.3368 105.8409 103.8731 116.3568 98.8821 121.2026 106.0896 116.5816 106.673 106.2843 116.9831 118.2435 107.2007 109.2449 99.2473 103.1097 156.7538 109.4951 105.9174 105.2132 102.121 109.6897 103.5016 159.7158 104.6981 117.954 105.6689 118.3218 102.2214 106.2179 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 10 4 6 4 6 1 4 17 20 6 17 1 29 12 10 32 1 14 10 4 6 4 6 1 4 17 20 6 17 1 29 12 10 32 1 14 2 5 7 8 9 13 18 19 22 24 25 27 31 33 37 39 45 46 2 5 7 8 9 13 18 19 22 24 25 27 31 33 37 39 45 46 41 6 32 26 29 12 17 38 29 23 20 26 35 32 35 38 23 26 41 6 32 26 29 12 17 38 29 23 20 26 35 32 35 38 23 26 1 1 1 2 10 6 3 1 1 3 6 2 3 8 4 2 2 2 1 1 1 2 10 6 3 1 1 3 6 2 3 8 4 2 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.4838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.6191 179.7267 174.6906 169.3794 174.6897 176.1526 177.7058 176.6069 170.1334 181.3616 171.9757 174.2903 164.5829 175.2886 182.2729 175.901 168.1851 186.1594 187.8269 184.1965 180.7404 186.622 173.7594 177.6197 172.8977 180.8866 173.589 188.8996 180.5078 182.9833 174.2483 177.3905 179.9097 183.6639 172.9882 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 27 27 43 43 45 45 13 13 27 27 43 43 13 13 13 43 43 43 45 45 45 8 8 8 18 18 18 5 5 8 8 5 5 5 18 18 18 5 5 7 7 9 9 5 5 5 7 7 7 24 24 24 5 5 5 9 9 9 24 24 24 2 2 11 11 34 34 11 11 11 34 34 34 37 37 37 2 11 37 3 3 3 13 13 13 15 15 15 40 40 40 15 46 18 18 19 19 18 18 25 25 22 25 21 21 21 25 25 25 20 20 20 9 9 22 22 30 30 7 33 39 7 7 33 33 34 34 19 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 38 38 12 12 12 12 12 12 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 6 6 6 6 6 6 17 17 17 17 26 26 26 26 26 26 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 34 34 34 32 32 32 32 32 32 26 26 26 26 26 26 40 40 20 20 20 20 38 38 38 38 21 21 29 29 29 29 29 29 41 41 41 35 35 35 35 35 35 34 34 34 38 38 38 38 38 38 40 40 3 33 3 33 3 33 16 24 16 24 16 24 8 28 46 8 28 46 8 28 46 7 9 24 7 9 24 19 25 19 25 27 28 46 27 28 46 16 45 16 45 16 45 22 30 31 22 30 31 22 30 31 33 34 39 33 34 39 33 34 39 31 36 31 36 31 36 21 42 44 21 42 44 21 42 44 32 32 32 7 34 39 7 34 39 8 27 28 8 27 28 38 38 21 22 21 22 39 40 39 40 41 41 9 30 31 9 30 31 2 42 44 36 37 36 37 36 37 10 10 10 19 40 19 40 19 40 14 14 15.7023 -83.7653 -102.1201 158.4123 126.8261 27.3585 66.046 -45.5431 163.2021 51.613 -70.5929 177.818 102.4071 -137.1619 -13.2962 -136.4661 -16.0352 107.8305 -14.3488 106.0821 -130.0522 -54.1733 -163.8157 54.0737 54.6496 -54.9928 162.8966 -71.0081 39.4262 37.5404 147.9747 -23.4297 -138.163 87.247 -128.3206 116.9461 -17.6439 -176.572 -62.2631 -72.7292 41.5798 56.9184 171.2274 40.9052 -87.517 149.7446 -64.5995 166.9784 44.2399 170.3984 41.9763 -80.7622 81.6125 -143.0629 -27.7932 -164.5928 -29.2682 86.0014 -20.5047 114.8198 -129.9105 -53.6181 -168.9691 -174.5212 70.1278 48.4021 -66.9489 156.9351 22.378 -97.2469 -77.0421 148.4008 28.7759 26.368 -108.1891 132.186 36.4596 151.0897 -75.31 -102.2325 113.3308 7.2938 2.337 -142.0997 111.8632 137.7588 -113.083 2.8878 -1.6506 107.5076 -136.5217 178.7275 -56.4772 -125.9863 -16.5971 -14.9347 94.4545 49.5716 -59.1574 -63.0718 -171.8008 -107.3696 6.2032 90.4017 -138.1541 -19.0092 -15.2487 116.1956 -124.6595 103.6309 -122.5893 -6.3988 54.1033 -58.1065 157.094 44.8842 -77.3232 170.4671 65.7916 -157.0643 -52.2276 -8.9862 104.4734 -130.759 -17.2993 116.8042 -129.7362 86.3008 -22.0767 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00019 0.00035 0.00046 0.00049 0.00069 0.00096 0.00101 0.00122 0.00136 0.00146 0.00156 0.00174 0.00178 0.00207 0.00226 0.00265 0.00274 0.00305 0.00321 0.00344 0.00360 0.00381 0.00424 0.00448 0.00450 0.00486 0.00495 0.00524 0.00573 0.00595 0.00663 0.00671 0.00715 0.00735 0.00761 0.00778 0.00808 0.00818 0.00863 0.00907 0.00921 0.00957 0.01005 0.01054 0.01064 0.01086 0.01126 0.01141 0.01159 0.01213 0.01244 0.01249 0.01295 0.01320 0.01328 0.01353 0.01379 0.01386 0.01426 0.01468 0.01472 0.01486 0.01561 0.01587 0.01614 0.01621 0.01715 0.01775 0.01830 0.01848 0.01879 0.01917 0.01999 0.02019 0.02163 0.02258 0.02356 0.02521 0.02787 0.02989 0.03047 0.03169 0.03395 0.03669 0.03987 0.04089 0.04211 0.04369 0.04470 0.04686 0.05038 0.05229 0.05335 0.05455 0.05616 0.05797 0.05887 0.06628 0.07121 0.07693 0.08165 0.27753 0.29731 0.32933 0.36499 0.37106 0.39379 0.39582 0.41252 0.42127 0.42494 0.43070 0.43604 0.44172 0.44393 0.44687 0.45344 0.45507 0.45733 0.46029 0.46464 0.46612 0.47108 0.47526 0.52581 0.52609 0.52613 0.52637 0.52655 0.52699 0.52707 0.52764 Angle between quadratic step and forces= 72.86 degrees. 1 2 3 0.00179796 0.00000534 0.00000000 0.00000489 0.00000252 0.00000252 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 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 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 3.45601 3.31620 1.82392 1.86849 1.85874 3.37409 1.84544 1.86780 1.85912 2.82652 3.29418 1.86220 1.85399 3.31393 3.28578 3.38137 3.39772 1.82403 3.46779 3.36224 1.85052 3.37363 1.82355 3.42134 1.85921 1.82383 1.96398 1.93894 1.93957 2.91102 1.85207 1.85907 2.92376 3.48400 3.36308 1.86004 3.29151 1.86483 1.82483 3.37888 1.82412 1.86875 3.28032 1.86063 1.84873 3.25804 1.82402 1.85798 1.87245 1.85508 1.82475 1.84251 1.55206 2.07367 2.02888 2.01566 1.92871 1.85422 1.83136 1.75959 1.85770 1.78053 1.91852 1.72099 1.83054 1.84715 2.30410 1.85435 1.70389 1.90733 2.12994 2.04440 1.78871 1.81463 1.71175 1.73674 2.20958 1.85506 1.84373 1.84122 1.89395 1.82577 1.84374 1.74250 1.91069 2.90270 1.83836 1.92481 1.79820 1.81216 1.97355 1.96065 1.84727 1.81293 2.03081 1.72582 2.11539 1.85161 2.03473 1.86180 1.85501 2.04174 2.06374 1.87100 1.90668 1.73219 1.79960 2.73587 1.91105 1.84861 1.83632 1.78235 1.91445 1.80644 2.78757 1.82733 2.05869 1.84427 2.06511 1.78410 1.85385 2.95805 3.15240 3.13682 3.04893 2.95623 3.04891 3.07444 3.10155 3.08237 2.96939 3.16536 3.00154 3.04194 2.87251 3.05936 3.18126 3.07005 2.93538 3.24909 3.27820 3.21484 3.15451 3.25717 3.03267 3.10005 3.01763 3.15707 3.02970 3.29692 3.15046 3.19366 3.04121 3.09605 3.14002 3.20554 3.01921 0.27406 -1.46198 -1.78233 2.76482 2.21353 0.47750 1.15272 -0.79488 2.84841 0.90082 -1.23208 3.10351 1.78734 -2.39393 -0.23206 -2.38178 -0.27987 1.88200 -0.25043 1.85148 -2.26984 -0.94550 -2.85912 0.94376 0.95382 -0.95980 2.84308 -1.23932 0.68812 0.65520 2.58265 -0.40893 -2.41140 1.52275 -2.23962 2.04109 -0.30794 -3.08176 -1.08670 -1.26936 0.72570 0.99341 2.98848 0.71393 -1.52746 2.61354 -1.12747 2.91432 0.77213 2.97401 0.73262 -1.40957 1.42441 -2.49692 -0.48508 -2.87269 -0.51083 1.50101 -0.35788 2.00398 -2.26737 -0.93581 -2.94907 -3.04597 1.22396 0.84478 -1.16848 2.73903 0.39057 -1.69728 -1.34464 2.59008 0.50223 0.46021 -1.88826 2.30708 0.63634 2.63701 -1.31441 -1.78429 1.97800 0.12730 0.04079 -2.48011 1.95238 2.40434 -1.97367 0.05040 -0.02881 1.87636 -2.38275 3.11938 -0.98571 -2.19888 -0.28967 -0.26066 1.64854 0.86519 -1.03249 -1.10081 -2.99849 -1.87395 0.10827 1.57781 -2.41124 -0.33177 -0.26614 2.02800 -2.17572 1.80870 -2.13959 -0.11168 0.94428 -1.01415 2.74181 0.78338 -1.34954 2.97521 1.14828 -2.74129 -0.91154 -0.15684 1.82340 -2.28217 -0.30193 2.03862 -2.26432 1.50623 -0.38531 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00110 -0.00073 0.00003 0.00007 -0.00007 0.00027 0.00001 -0.00009 -0.00011 0.00038 0.00095 0.00010 0.00001 -0.00017 -0.00042 0.00115 -0.00026 0.00001 -0.00040 -0.00093 0.00005 0.00072 -0.00001 0.00102 0.00006 -0.00001 -0.00009 -0.00021 0.00019 0.00094 0.00000 0.00010 -0.00036 0.00045 -0.00082 -0.00000 -0.00063 0.00007 -0.00001 -0.00059 -0.00001 0.00013 -0.00153 -0.00006 0.00002 0.00064 -0.00000 0.00007 -0.00007 -0.00003 -0.00000 -0.00001 0.00065 -0.00070 0.00202 -0.00164 -0.00020 -0.00015 -0.00004 0.00074 -0.00026 -0.00246 -0.00127 0.00106 0.00013 0.00044 0.00106 0.00009 0.00043 0.00190 -0.00110 -0.00227 0.00174 -0.00003 -0.00041 -0.00098 -0.00219 0.00011 -0.00024 0.00004 -0.00024 0.00018 -0.00001 -0.00067 -0.00051 0.00065 0.00009 0.00146 0.00007 0.00045 0.00125 -0.00028 0.00020 0.00061 -0.00194 0.00120 0.00069 -0.00061 -0.00088 -0.00062 0.00007 0.00016 -0.00308 0.00301 -0.00007 0.00074 0.00024 0.00063 0.00232 -0.00099 0.00008 -0.00124 0.00026 -0.00019 -0.00090 -0.00440 0.00387 0.00157 -0.00186 0.00096 0.00010 -0.00071 -0.00053 0.00047 0.00023 0.00096 -0.00052 0.00045 -0.00051 0.00007 -0.00029 0.00004 -0.00062 0.00008 -0.00011 0.00006 0.00045 -0.00058 0.00022 0.00103 -0.00050 0.00002 0.00085 0.00045 -0.00022 0.00019 -0.00037 0.00058 -0.00061 -0.00044 0.00078 0.00119 -0.00048 0.00039 -0.00059 0.00004 -0.00027 0.00028 0.00100 0.00202 0.00274 0.00056 0.00128 0.00120 0.00060 0.00246 0.00186 0.00034 -0.00027 0.00011 0.00220 0.00021 -0.00090 0.00118 -0.00080 -0.00217 -0.00009 -0.00207 -0.00056 0.00067 -0.00051 -0.00053 0.00070 -0.00048 -0.00133 -0.00108 -0.00111 -0.00086 0.00062 -0.00031 0.00139 -0.00013 -0.00106 0.00064 -0.00200 -0.00024 -0.00429 -0.00253 -0.00204 -0.00028 0.00025 0.00014 -0.00010 0.00313 0.00302 0.00278 0.00038 0.00027 0.00004 0.00371 -0.00001 0.00071 0.00140 -0.00233 -0.00161 0.00326 -0.00047 0.00025 -0.00350 -0.00570 -0.00375 -0.00596 -0.00183 -0.00404 0.00008 0.00417 0.00003 -0.00089 0.00321 -0.00093 0.00109 0.00519 0.00105 -0.00034 -0.00038 -0.00287 -0.00189 0.00252 0.00185 -0.00209 0.00232 0.00165 -0.00236 -0.00167 -0.00202 0.00049 0.00119 0.00084 -0.00051 -0.00249 0.00303 0.00268 0.00313 0.00279 -0.00024 0.00058 0.00007 0.00089 -0.01782 -0.01863 -0.00312 -0.00170 -0.00272 -0.00209 -0.00067 -0.00169 0.01899 0.01852 0.01838 0.00088 0.00021 0.00173 0.00106 -0.00003 -0.00071 0.00463 0.00145 0.00235 -0.00028 -0.00062 -0.00185 -0.00219 -0.00217 -0.00251 0.00194 0.00333 -0.00110 -0.00073 0.00003 0.00008 -0.00007 0.00027 0.00001 -0.00009 -0.00011 0.00038 0.00095 0.00010 0.00001 -0.00017 -0.00042 0.00115 -0.00026 0.00001 -0.00040 -0.00093 0.00005 0.00072 -0.00001 0.00102 0.00006 -0.00001 -0.00009 -0.00021 0.00019 0.00094 0.00001 0.00010 -0.00036 0.00046 -0.00082 -0.00000 -0.00063 0.00007 -0.00001 -0.00059 -0.00001 0.00013 -0.00154 -0.00006 0.00002 0.00064 -0.00000 0.00007 -0.00007 -0.00003 -0.00000 -0.00001 0.00065 -0.00070 0.00202 -0.00164 -0.00020 -0.00015 -0.00004 0.00074 -0.00026 -0.00246 -0.00127 0.00106 0.00013 0.00044 0.00106 0.00009 0.00043 0.00190 -0.00109 -0.00227 0.00174 -0.00003 -0.00041 -0.00098 -0.00219 0.00010 -0.00024 0.00004 -0.00024 0.00018 -0.00001 -0.00068 -0.00051 0.00062 0.00009 0.00146 0.00007 0.00045 0.00125 -0.00028 0.00020 0.00061 -0.00194 0.00120 0.00069 -0.00061 -0.00088 -0.00062 0.00007 0.00016 -0.00308 0.00301 -0.00007 0.00073 0.00024 0.00062 0.00233 -0.00099 0.00008 -0.00124 0.00026 -0.00019 -0.00090 -0.00440 0.00386 0.00157 -0.00186 0.00095 0.00009 -0.00071 -0.00053 0.00047 0.00023 0.00096 -0.00052 0.00045 -0.00052 0.00007 -0.00029 0.00004 -0.00062 0.00008 -0.00011 0.00006 0.00045 -0.00058 0.00022 0.00103 -0.00050 0.00002 0.00085 0.00045 -0.00022 0.00019 -0.00037 0.00057 -0.00061 -0.00043 0.00078 0.00119 -0.00048 0.00039 -0.00059 0.00004 -0.00027 0.00028 0.00100 0.00202 0.00274 0.00056 0.00128 0.00120 0.00060 0.00246 0.00186 0.00034 -0.00027 0.00011 0.00220 0.00021 -0.00090 0.00118 -0.00080 -0.00217 -0.00009 -0.00207 -0.00056 0.00067 -0.00051 -0.00053 0.00070 -0.00048 -0.00133 -0.00108 -0.00111 -0.00086 0.00062 -0.00031 0.00139 -0.00013 -0.00106 0.00064 -0.00200 -0.00024 -0.00429 -0.00253 -0.00204 -0.00028 0.00025 0.00014 -0.00010 0.00313 0.00302 0.00278 0.00038 0.00027 0.00004 0.00371 -0.00001 0.00071 0.00140 -0.00233 -0.00161 0.00326 -0.00046 0.00025 -0.00350 -0.00571 -0.00375 -0.00596 -0.00183 -0.00404 0.00008 0.00418 0.00003 -0.00088 0.00322 -0.00093 0.00110 0.00520 0.00105 -0.00034 -0.00038 -0.00287 -0.00189 0.00252 0.00185 -0.00209 0.00232 0.00165 -0.00236 -0.00167 -0.00202 0.00049 0.00119 0.00084 -0.00051 -0.00249 0.00303 0.00268 0.00313 0.00279 -0.00024 0.00058 0.00007 0.00089 -0.01781 -0.01863 -0.00313 -0.00170 -0.00272 -0.00209 -0.00067 -0.00169 0.01899 0.01853 0.01838 0.00088 0.00021 0.00173 0.00106 -0.00004 -0.00071 0.00463 0.00145 0.00235 -0.00028 -0.00062 -0.00185 -0.00219 -0.00217 -0.00251 0.00194 0.00333 3.45491 3.31546 1.82396 1.86856 1.85867 3.37436 1.84546 1.86771 1.85901 2.82690 3.29513 1.86230 1.85401 3.31376 3.28537 3.38252 3.39746 1.82405 3.46740 3.36131 1.85058 3.37435 1.82354 3.42236 1.85926 1.82382 1.96389 1.93873 1.93976 2.91196 1.85207 1.85918 2.92340 3.48445 3.36226 1.86004 3.29088 1.86490 1.82481 3.37830 1.82411 1.86888 3.27879 1.86057 1.84874 3.25868 1.82402 1.85805 1.87238 1.85505 1.82474 1.84250 1.55271 2.07297 2.03090 2.01402 1.92851 1.85407 1.83132 1.76033 1.85744 1.77807 1.91725 1.72206 1.83067 1.84760 2.30516 1.85444 1.70432 1.90923 2.12885 2.04213 1.79045 1.81460 1.71133 1.73576 2.20739 1.85516 1.84349 1.84126 1.89372 1.82595 1.84373 1.74182 1.91018 2.90332 1.83845 1.92627 1.79827 1.81261 1.97480 1.96036 1.84747 1.81353 2.02887 1.72702 2.11607 1.85100 2.03385 1.86118 1.85508 2.04190 2.06066 1.87402 1.90661 1.73293 1.79985 2.73650 1.91338 1.84761 1.83640 1.78111 1.91470 1.80625 2.78666 1.82293 2.06255 1.84584 2.06325 1.78505 1.85394 2.95735 3.15187 3.13729 3.04915 2.95719 3.04839 3.07489 3.10104 3.08244 2.96910 3.16540 3.00092 3.04202 2.87240 3.05943 3.18171 3.06947 2.93560 3.25012 3.27769 3.21486 3.15536 3.25762 3.03246 3.10024 3.01727 3.15764 3.02909 3.29649 3.15124 3.19485 3.04072 3.09644 3.13943 3.20557 3.01894 0.27433 -1.46099 -1.78031 2.76755 2.21409 0.47877 1.15392 -0.79427 2.85087 0.90268 -1.23174 3.10324 1.78745 -2.39173 -0.23185 -2.38269 -0.27868 1.88119 -0.25261 1.85140 -2.27191 -0.94606 -2.85845 0.94326 0.95329 -0.95911 2.84260 -1.24066 0.68703 0.65409 2.58178 -0.40830 -2.41171 1.52414 -2.23975 2.04004 -0.30730 -3.08376 -1.08693 -1.27365 0.72317 0.99138 2.98820 0.71418 -1.52732 2.61344 -1.12434 2.91734 0.77492 2.97440 0.73290 -1.40953 1.42812 -2.49693 -0.48438 -2.87129 -0.51315 1.49940 -0.35462 2.00352 -2.26712 -0.93931 -2.95477 -3.04971 1.21801 0.84295 -1.17251 2.73912 0.39475 -1.69725 -1.34552 2.59330 0.50130 0.46131 -1.88306 2.30813 0.63600 2.63663 -1.31728 -1.78618 1.98052 0.12915 0.03870 -2.47779 1.95403 2.40198 -1.97534 0.04839 -0.02832 1.87755 -2.38191 3.11887 -0.98821 -2.19585 -0.28700 -0.25753 1.65133 0.86495 -1.03191 -1.10074 -2.99760 -1.89176 0.08964 1.57468 -2.41295 -0.33450 -0.26823 2.02733 -2.17741 1.82769 -2.12105 -0.09330 0.94517 -1.01394 2.74354 0.78444 -1.34958 2.97450 1.15291 -2.73984 -0.90920 -0.15712 1.82278 -2.28403 -0.30412 2.03645 -2.26683 1.50818 -0.38198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.007769 0.001801 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.648039e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1476.0928386766 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0498904034 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.999649 0.000000 3.127680 5.329802 0.000000 4.240150 6.011194 4.896831 0.000000 3.931667 5.487769 4.730424 0.988397 0.000000 3.989872 4.700127 4.795698 2.725901 1.743203 0.000000 3.795547 3.941379 4.032357 3.048580 2.173736 0.985432 0.000000 3.554996 6.249764 4.226648 0.983804 1.563912 3.118400 3.253138 0.000000 4.967089 4.458572 5.560036 3.190950 2.273069 0.981091 1.558921 3.785309 0.000000 6.731172 0.983605 5.262385 6.235296 5.591599 4.540789 3.757884 6.438494 4.338101 0.000000 7.312427 1.558973 5.621080 7.128215 6.498573 5.434563 4.617764 7.271142 5.268431 0.965237 0.000000 2.801898 5.269359 0.976567 5.144455 4.802434 4.548835 3.773041 4.542151 5.327570 5.023665 5.354271 0.000000 1.828842 5.825254 1.540898 4.740731 4.390354 4.208636 3.594510 4.087413 5.086558 5.554032 5.987021 0.979254 0.000000 4.125052 5.784221 1.904553 4.484004 4.692998 5.353228 4.718512 3.763748 6.040839 6.029922 6.474931 2.860502 3.143880 0.000000 4.754848 6.575916 2.563167 5.237556 5.544097 6.295797 5.680242 4.470417 6.989276 6.856200 7.237404 3.531264 3.824300 0.964981 0.000000 3.210926 7.033464 5.510094 4.966448 4.171912 3.194843 3.479745 4.896367 3.851685 6.515514 7.168139 4.861418 4.144798 6.702871 7.528987 0.000000 5.947570 4.734493 5.188046 2.533124 2.865948 3.879240 3.750391 2.955775 3.917415 5.325479 6.158187 5.649625 5.685668 4.346817 5.036404 6.816002 0.000000 5.197250 5.185894 4.955832 1.495728 1.941402 3.252786 3.290505 2.009453 3.444621 5.620891 6.496865 5.347091 5.211031 4.253439 4.990475 6.027279 1.039294 0.000000 5.600479 4.143282 4.376203 2.942095 3.145586 3.929706 3.547864 3.098501 4.083712 4.741284 5.502708 4.886763 5.056894 3.551480 4.266327 6.730526 1.026040 1.643965 0.000000 7.365697 3.712246 6.629506 4.210848 4.000525 4.053896 3.978914 4.917508 3.492873 4.333759 5.187570 6.820752 6.963708 6.310419 7.103516 7.232385 2.565951 3.107949 2.915831 0.000000 7.405368 2.873584 6.294813 4.685523 4.432203 4.319706 4.021487 5.256018 3.832309 3.609244 4.394741 6.489110 6.763848 6.042410 6.822260 7.420245 2.844734 3.514865 2.853252 0.980071 0.000000 7.056495 3.681249 6.632952 4.114727 3.699874 3.428859 3.464838 4.873150 2.718111 4.100804 5.008500 6.689647 6.758827 6.562353 7.422639 6.542974 3.057815 3.316584 3.395714 0.983780 1.564664 0.000000 2.727655 6.919289 5.151124 4.096542 3.373271 2.724808 3.111179 4.003204 3.498963 6.524887 7.249117 4.645657 3.869525 6.122432 6.940211 0.965132 6.105780 5.253791 6.079519 6.760016 7.011616 6.139044 0.000000 3.073779 6.091094 4.959232 3.502634 2.651209 1.753655 2.233702 3.576522 2.518131 5.747776 6.530250 4.516128 3.876659 5.826896 6.707356 1.550035 5.318777 4.519276 5.322020 5.799919 6.060346 5.160045 0.984289 0.000000 6.435402 4.245912 5.720107 3.014153 3.084741 3.728772 3.641724 3.625137 3.515066 4.858688 5.724898 6.061761 6.132862 5.116629 5.864364 6.857669 1.026378 1.676626 1.624020 1.547186 1.967865 2.092009 6.230568 5.351569 0.000000 2.735466 6.881010 3.261553 2.770374 3.137479 4.263742 4.119153 1.789344 5.104512 7.000514 7.692625 3.713491 3.201764 2.754332 3.275480 5.205687 4.177496 3.465051 3.946498 6.317266 6.453854 6.333971 4.386718 4.267797 4.984071 0.000000 1.754856 6.886702 2.997016 3.145846 3.234361 4.017339 3.859669 2.240471 4.945639 6.866320 7.530300 3.213751 2.510760 3.094108 3.678415 4.418808 4.771109 4.015282 4.490493 6.656392 6.762658 6.543497 3.661314 3.688904 5.459704 0.986826 0.000000 3.210441 7.827914 4.018648 3.296373 3.803765 5.055750 5.009397 2.342809 5.890716 7.963998 8.655041 4.492252 3.926432 3.355041 3.653269 5.754854 4.816936 4.080932 4.684790 7.073294 7.269048 7.116358 4.905038 4.908574 5.678589 0.965656 1.557741 0.000000 6.724388 4.198613 6.896446 4.443997 3.714233 2.764130 3.054237 5.197760 1.797998 4.205104 5.113371 6.710300 6.638243 7.245063 8.179046 5.436284 4.339885 4.221558 4.619519 2.762264 3.157821 1.779665 5.209626 4.247729 3.553097 6.646327 6.611939 7.438168 0.000000 7.400239 5.067131 7.798436 4.975248 4.283282 3.416373 3.873070 5.801020 2.441896 5.060015 5.933341 7.594845 7.463689 8.125501 9.054381 5.830563 5.005185 4.847437 5.410445 3.322851 3.848906 2.374107 5.630386 4.713715 4.191694 7.340314 7.305928 8.077741 0.965283 0.000000 6.955140 3.699425 6.926339 5.164869 4.376407 3.160720 3.225304 5.823670 2.279527 3.565364 4.407208 6.657492 6.679037 7.455641 8.398787 5.564304 4.921698 4.891588 5.028701 3.188811 3.309572 2.270461 5.486589 4.549489 4.125228 7.120396 7.011183 7.968617 0.988898 1.563656 0.000000 4.051007 2.949458 2.968151 4.079695 3.465295 2.722508 1.738761 4.016602 3.127450 2.761091 3.450816 2.743819 3.026887 3.866055 4.801763 4.551061 4.020000 3.895967 3.384518 4.352740 4.002358 4.103230 4.320120 3.646431 4.011832 4.340342 4.116822 5.304271 4.134349 5.070328 4.012388 0.000000 3.489196 3.662946 2.151894 4.447020 3.904587 3.291127 2.355056 4.168942 3.876994 3.400371 3.907488 1.785249 2.173382 3.429702 4.321172 4.474219 4.621660 4.424704 3.904808 5.273409 4.912120 5.062171 4.277849 3.798750 4.778911 4.080785 3.732785 5.019782 5.053300 5.968869 4.929568 0.984604 0.000000 4.909438 2.194092 3.614007 4.913622 4.264076 3.311356 2.364380 4.937542 3.488493 1.835077 2.485637 3.325789 3.758437 4.565370 5.457850 5.095449 4.545142 4.578728 3.889577 4.398047 3.891772 4.128960 5.003756 4.306212 4.366775 5.304279 5.082631 6.269163 4.129223 5.068465 3.788046 0.978303 1.600470 0.000000 7.549185 3.200713 7.144036 6.509445 5.684948 4.268236 4.015008 7.018336 3.605739 2.759641 3.335477 6.757472 6.950748 7.939555 8.864804 6.142386 6.075569 6.164795 5.932864 4.309241 4.051659 3.587693 6.279816 5.433972 5.316762 8.051760 7.843221 8.965784 2.720793 3.187300 1.735873 4.205012 5.021130 3.608173 0.000000 7.389624 3.825849 7.229279 6.815297 5.919692 4.335866 4.116449 7.269662 3.769316 3.184537 3.659505 6.723470 6.858062 8.220507 9.156195 5.696920 6.688885 6.659719 6.522957 5.118833 4.904321 4.336063 5.972547 5.216073 6.000693 8.215697 7.894266 9.121362 3.188560 3.576242 2.250168 4.375358 5.077406 3.802772 0.965232 0.000000 7.171753 2.299757 6.422959 6.327016 5.544400 4.204151 3.735186 6.736040 3.696387 1.779220 2.379887 6.068885 6.370560 7.229418 8.130886 6.153351 5.723340 5.884061 5.429461 4.168599 3.723301 3.598436 6.254091 5.417175 5.043978 7.619873 7.428098 8.561595 3.102541 3.773995 2.217224 3.542925 4.333378 2.818665 0.983203 1.548040 0.000000 5.351375 3.474464 3.355437 3.957049 3.962213 4.325440 3.624424 3.836694 4.601631 4.017880 4.606858 3.901888 4.334295 2.752401 3.489543 6.760523 2.561625 2.992999 1.540445 3.816703 3.377951 4.201956 6.240844 5.556196 2.939887 4.108851 4.483276 4.942280 5.230994 6.137490 5.378660 2.714444 3.024955 3.098751 5.860734 6.381578 5.151575 0.000000 4.760854 2.998606 2.960028 3.798764 3.569529 3.595469 2.787247 3.698394 3.913881 3.345153 3.993947 3.287231 3.701336 2.945613 3.818427 5.917286 2.895003 3.095910 1.998942 3.790910 3.357709 3.945567 5.476439 4.781527 3.104288 4.010744 4.176598 4.930950 4.673036 5.614151 4.736743 1.724083 2.118367 2.166719 5.138113 5.567470 4.424354 0.990857 0.000000 4.973950 4.294565 2.757692 4.076696 4.197425 4.727206 4.030784 3.721967 5.167249 4.741493 5.257464 3.487958 3.919732 1.810494 2.508462 6.834367 3.062935 3.319894 2.087016 4.713270 4.339605 5.078780 6.278066 5.716281 3.664138 3.578887 3.995158 4.354646 6.015858 6.917950 6.193165 3.077263 3.087440 3.600906 6.673141 7.116481 5.948248 0.981665 1.549083 0.000000 7.496372 1.785494 5.679841 5.634835 5.374198 5.121435 4.489014 5.935608 4.852837 2.755009 3.263698 5.908365 6.432466 5.527520 6.226788 7.909570 3.713811 4.457077 3.187656 2.805490 1.843651 3.248884 7.591980 6.715176 3.226065 6.695177 6.954950 7.567578 4.474140 5.293188 4.304463 3.704476 4.444195 3.341752 4.376432 5.170681 3.683209 2.835619 2.875997 3.768365 0.000000 8.386035 2.395159 6.385230 6.477081 6.279320 6.080656 5.454214 6.771706 5.782988 3.370538 3.672112 6.663998 7.250996 6.120697 6.728540 8.867549 4.371234 5.213908 3.866686 3.402528 2.453702 3.957273 8.555882 7.680787 3.897475 7.486466 7.795484 8.332393 5.265402 6.022907 5.064005 4.604648 5.285205 4.186841 5.009729 5.840168 4.327941 3.487633 3.685591 4.352738 0.965615 0.000000 0.965178 7.911359 3.744296 5.033023 4.781633 4.864341 4.723999 4.307523 5.838408 7.606941 8.144974 3.403003 2.444926 4.738502 5.237332 3.561603 6.841735 6.065802 6.505974 8.319140 8.369645 8.001296 3.182569 3.743721 7.364373 3.303268 2.338556 3.546480 7.612686 8.252340 7.840739 4.966170 4.339512 5.791296 8.405232 8.185977 8.043535 6.238080 5.678452 5.789181 8.439508 9.319799 0.000000 6.933620 2.253661 4.943285 5.181285 5.026987 4.994049 4.307843 5.355355 4.900700 3.133403 3.642861 5.291664 5.832041 4.619003 5.283160 7.719995 3.236102 3.985037 2.520025 3.088097 2.260699 3.598393 7.331969 6.508213 3.014763 5.953806 6.269861 6.805172 4.853427 5.722706 4.798078 3.385772 4.003155 3.219809 5.003302 5.717232 4.266004 1.943675 2.186278 2.841257 0.975014 1.552083 7.859960 0.000000 0.988761 6.891144 3.788832 4.034906 3.558406 3.383033 3.362312 3.540763 4.341268 6.565953 7.205844 3.353837 2.433448 4.806628 5.527020 2.265133 5.920920 5.110366 5.687390 7.088037 7.202118 6.663955 1.741790 2.185332 6.285243 3.209430 2.296276 3.717747 6.124019 6.727622 6.369259 3.982744 3.597903 4.806916 7.028951 6.812669 6.763842 5.590989 4.910827 5.374732 7.469050 8.398385 1.562999 7.011878 0.000000 3.537440 6.174716 2.201634 3.795532 4.085887 4.941845 4.454985 2.971643 5.695619 6.386073 6.934462 3.025632 2.994973 0.983849 1.559380 6.190311 4.129724 3.822641 3.513978 6.259611 6.140788 6.447120 5.520964 5.279868 4.963685 1.788029 2.239870 2.379630 7.032893 7.859412 7.347272 3.964815 3.576177 4.799417 8.007774 8.255583 7.389364 3.104228 3.209331 2.281699 5.913443 6.586720 4.142821 5.044432 4.202175 0.000000 H31O15(1+) 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 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.676,1.3959,-.7472;2.8168,-1.005,-1.7833;-2.5046,-1.227,-1.9843;-1.2084,.2441,2.5029;-.7972,.8952,1.8833;.0205,1.8577,.6817;.0581,1.24,-.0852;-2.0281,-.0552,2.0486;.9566,1.9932,.9422;2.649,-.2355,-2.3725;2.9231,-.5077,-3.2571;-2.3714,-.3893,-2.4682;-2.8649,.2704,-1.9389;-2.6311,-2.5938,-.6639;-3.2404,-3.339,-.7321;-1.9046,4.0692,-.5873;.4451,-1.6597,2.2616;-.2347,-.8873,2.408;.2592,-2.013,1.3165;2.8333,-.7848,1.9223;2.9972,-1.2479,1.0743;2.8274,.1744,1.7038;-2.1159,3.4555,.1269;-1.2736,2.986,.3243;1.388,-1.2579,2.2069;-3.426,-.62,1.0849;-3.5963,.1232,.4584;-4.2326,-.7143,1.6074;2.7246,1.893,1.2533;3.1656,2.5204,1.8396;3.1635,1.982,.3716;.0978,.0555,-1.3575;-.7136,-.0366,-1.9076;.8854,.0247,-1.9369;3.8352,1.9783,-1.229;3.5234,2.7543,-1.711;3.4311,1.2092,-1.6893;.0678,-2.3835,-.1664;.1023,-1.4973,-.6084;-.8562,-2.6789,-.317;2.8813,-2.2273,-.4834;3.4771,-2.9785,-.5976;-4.5614,1.7245,-.9463;1.9818,-2.5993,-.4269;-3.1484,2.1805,-.458;-3.0061,-1.9922,.0182; 0.3427676 0.2236232 0.2032094 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. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.21D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 529 529 529 529 529 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67474454994 -1147.67474455 1 1.143725868578e+03 -5.645504696204e+03 1.878044764749e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 14073 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287290. 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= 133386 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.31D-14 1.00D-09 XBig12= 6.36D+01 1.28D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.31D-14 1.00D-09 XBig12= 1.90D+00 1.21D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 1.81D-02 1.08D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 4.44D-05 3.86D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 6.70D-08 1.68D-05. 76 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 6.96D-11 5.11D-07. 4 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 4.65D-14 2.03D-08. 1 vectors produced by pass 7 Test12= 3.31D-14 1.00D-09 XBig12= 4.45D-17 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 771 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.184 1.618 167.623 0.311 1.413 161.015 156.478 1.862 156.367 -0.017 1.150 149.658 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19294.100S Tue Nov 5 16:11:16 2024 -19.16823 -19.14223 -19.13485 -19.13482 -19.13248 -19.13201 -19.13198 -19.12865 -19.12703 -19.12588 -19.12555 -19.12454 -19.12403 -19.12020 -19.11688 -1.07404 -1.03628 -1.03298 -1.02788 -1.02511 -1.02257 -1.02172 -1.01901 -1.01294 -1.01186 -1.00875 -1.00516 -1.00323 -0.99851 -0.99411 -0.56923 -0.56291 -0.55642 -0.54947 -0.54806 -0.54414 -0.54199 -0.53963 -0.53715 -0.53622 -0.53533 -0.53340 -0.53310 -0.52842 -0.52694 -0.52419 -0.44792 -0.44367 -0.43981 -0.43214 -0.42686 -0.41930 -0.41692 -0.40590 -0.40257 -0.39922 -0.39484 -0.39160 -0.38652 -0.37935 -0.36894 -0.34016 -0.33708 -0.33601 -0.33372 -0.33264 -0.33169 -0.33051 -0.32851 -0.32658 -0.32567 -0.32528 -0.32398 -0.31919 -0.31905 -0.00406 0.01770 0.03105 0.04254 0.04886 0.05879 0.06461 0.07190 0.08164 0.08796 0.09342 0.09789 0.10527 0.11023 0.11132 0.12056 0.12331 0.12866 0.13091 0.13446 0.14117 0.14600 0.14806 0.15027 0.15986 0.16202 0.16856 0.16954 0.17170 0.17828 0.18273 0.18775 0.18991 0.19331 0.19869 0.20088 0.20356 0.20528 0.21514 0.21924 0.22527 0.22750 0.23002 0.23275 0.23482 0.23935 0.24668 0.24755 0.25240 0.25438 0.25762 0.26191 0.26373 0.26746 0.26830 0.27220 0.27608 0.27890 0.27899 0.28152 0.28829 0.29056 0.29359 0.29875 0.30169 0.30491 0.30664 0.30837 0.31308 0.32269 0.32321 0.33261 0.34139 0.36088 0.37598 0.38636 0.38804 0.40452 0.40951 0.41729 0.44347 0.45117 0.45530 0.46753 0.46844 0.47391 0.48088 0.50187 0.50520 0.50906 0.51534 0.51807 0.52623 0.52902 0.53578 0.54228 0.55345 0.55523 0.56694 0.57509 0.58418 0.58639 0.59007 0.59836 0.60260 0.61099 0.61352 0.61866 0.62414 0.62730 0.63121 0.64055 0.64829 0.65804 0.66690 0.67758 0.68366 0.68996 0.71414 0.72053 0.73041 0.73753 0.92775 0.93950 0.95718 0.96245 0.96805 0.97614 0.99001 0.99164 0.99417 1.00157 1.00556 1.01016 1.01177 1.02812 1.03415 1.03598 1.04034 1.04877 1.05243 1.05798 1.06211 1.06539 1.07157 1.07712 1.08344 1.09018 1.09165 1.09616 1.09970 1.10468 1.10878 1.11117 1.12213 1.12657 1.13278 1.13334 1.14024 1.14256 1.15269 1.16070 1.17630 1.18138 1.19010 1.19265 1.20396 1.22590 1.23985 1.24439 1.25041 1.26520 1.27445 1.28041 1.29091 1.29865 1.30170 1.31327 1.31666 1.31946 1.32849 1.33748 1.34182 1.34828 1.35619 1.36264 1.37121 1.37655 1.38419 1.39230 1.39603 1.40756 1.41439 1.42027 1.42831 1.43727 1.45357 1.46083 1.46299 1.47493 1.48433 1.48772 1.50925 1.51868 1.53121 1.53309 1.54813 1.56123 1.57334 1.57364 1.57892 1.59202 1.60122 1.60685 1.61197 1.61895 1.62284 1.63066 1.64435 1.64889 1.65147 1.65899 1.66630 1.68076 1.68348 1.69802 1.70423 1.72406 1.72950 1.73027 1.74554 1.75908 1.77800 1.78517 1.78620 1.81387 1.82198 1.82750 1.83677 1.87524 1.87601 1.89970 1.93817 2.01921 2.02458 2.02698 2.03224 2.04454 2.04904 2.05189 2.05769 2.20852 2.21534 2.23681 2.24218 2.25207 2.26330 2.27041 2.28183 2.29800 2.30512 2.31524 2.33078 2.34375 2.34837 2.35524 2.38068 2.38296 2.40348 2.41198 2.42420 2.43519 2.47065 2.51460 2.52754 2.54972 2.56243 2.58040 2.58803 2.59966 2.60382 2.60851 2.62346 2.68730 2.69612 2.70082 2.70666 2.71280 2.71541 2.72465 2.73213 2.74454 2.75298 2.76482 2.77634 2.80015 2.81022 2.81582 2.82859 2.86333 2.86820 2.87586 2.89486 2.91154 2.94406 2.97581 3.07543 3.08176 3.08489 3.08582 3.08987 3.09333 3.09929 3.10819 3.11124 3.11261 3.12196 3.12386 3.12706 3.13299 3.13579 3.13938 3.14108 3.14983 3.15150 3.15964 3.16032 3.16669 3.17218 3.17683 3.18013 3.19209 3.19552 3.20616 3.27473 3.29198 3.29793 3.30294 3.30714 3.31174 3.31609 3.31822 3.32058 3.32625 3.33242 3.33971 3.34462 3.36672 3.37904 3.40696 3.49903 3.67729 3.68669 3.69145 3.69733 3.71050 3.71563 3.72106 3.72732 3.73345 3.73787 3.74037 3.75884 3.78277 3.79818 3.89313 3.89754 3.90565 3.90943 3.91476 3.91955 3.92551 3.93180 3.93355 3.93736 3.94623 3.95653 3.96887 3.99151 4.01766 4.05761 4.98548 5.00191 5.00637 5.01160 5.02050 5.03244 5.03831 5.04348 5.04863 5.05876 5.06056 5.07404 5.12477 5.14062 5.21685 5.38064 5.39415 5.40080 5.40873 5.42328 5.43779 5.45108 5.46462 5.48157 5.48934 5.50017 5.51147 5.52409 5.55689 5.64031 5.65132 5.65724 5.65967 5.66467 5.67025 5.67242 5.67553 5.70461 5.71478 5.72245 5.73048 5.73660 5.74750 5.76035 5.76891 49.87352 49.88472 49.88848 49.90931 49.91084 49.91844 49.92054 49.92686 49.93127 49.93415 49.94772 49.95626 49.96716 49.97537 49.99532 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.775202 0.390777 0.363190 -0.750065 0.385197 -0.755411 0.366750 0.396230 0.421283 -0.713977 0.348530 -0.736695 0.387805 -0.738947 0.361204 0.320865 -0.638670 0.479493 0.474412 -0.741735 0.369922 0.416720 -0.737060 0.400126 0.448018 -0.724528 0.416937 0.342871 -0.775990 0.345929 0.433080 -0.824765 0.428896 0.408226 -0.725567 0.314486 0.405452 -0.804345 0.387556 0.447901 -0.693716 0.357725 0.344995 0.358648 0.436197 0.377255 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O 0.005989 0.031362 0.032622 0.025330 0.014299 -0.000488 0.763253 0.044907 -0.016069 0.035279 0.003018 0.012357 -0.005629 0.031112 0.022657 1.00000 -6.48833121e-01 -8.20504673e-01 -1.97867570e+00 1.69184181e+02 1.61804533e+00 1.67622515e+02 3.10769277e-01 1.41324735e+00 1.61014533e+02 -11.0624 -2.1991 -0.0008 -0.0005 0.0014 9.6859 28.4989 30.7335 42.9515 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8549 30.6038 42.8909 45.8671 49.3568 50.1050 58.3256 59.4856 65.4551 67.5203 73.1147 79.9865 84.7232 94.2177 100.2585 115.1022 139.6450 146.2508 163.1632 169.1489 175.5725 183.3573 187.5535 191.8621 196.9396 207.7509 214.7844 222.4893 227.3350 232.5700 233.4175 237.5989 238.8191 248.8632 258.1486 262.3088 269.9903 273.9431 275.8218 283.5815 288.1814 293.0651 301.7327 308.8550 319.4214 320.4538 342.3653 355.7079 380.0539 415.9445 432.7932 446.7237 483.4361 486.2956 513.2539 516.2775 529.5565 547.5037 584.4154 609.5904 616.1202 619.3804 647.4876 655.5151 675.3302 687.1427 699.3143 704.2782 720.4813 725.8561 735.7287 753.5709 755.5403 774.4273 785.2008 792.5154 818.2762 826.2467 841.4592 852.5840 861.9458 950.1533 973.5094 1063.0042 1377.1252 1573.8909 1588.1555 1601.1794 1604.6626 1609.7760 1613.9299 1614.6578 1627.6075 1627.8882 1642.5177 1654.5775 1661.1849 1667.8789 1676.5780 1734.7111 1765.4974 2339.6200 2545.5952 2745.4947 3273.8164 3287.8624 3298.2068 3315.0554 3351.0098 3366.0112 3400.2328 3402.1958 3406.2351 3421.6880 3441.7093 3447.9017 3452.3615 3482.4712 3497.0979 3512.2898 3524.0292 3543.2307 3586.1539 3620.0312 3826.5165 3826.9428 3827.8458 3829.4617 3829.9561 3830.3296 3831.5972 3832.5012 5.0653 5.1461 5.7268 5.6974 6.2469 5.7442 5.9761 6.0476 6.0503 6.5716 6.7640 6.4555 5.9680 6.4013 6.2196 6.3128 5.8678 5.8293 3.6125 5.6698 4.4714 4.4652 4.8007 3.2329 4.4315 4.2063 3.6534 2.6859 3.3403 2.9541 3.2794 1.4673 4.0092 2.7282 1.9750 2.6818 1.8254 3.5040 1.1800 1.8023 1.3647 1.9058 3.4043 1.5596 1.9599 2.7629 2.5410 1.7933 1.0943 1.0574 1.1115 1.0799 1.0824 1.0767 1.0500 1.0619 1.0492 1.0488 1.0376 1.0415 1.0464 1.0499 1.0327 1.0535 1.0434 1.0314 1.0540 1.0427 1.0408 1.0557 1.0489 1.0461 1.0520 1.0513 1.0440 1.0415 1.0431 1.0382 1.0420 1.0575 1.0293 1.0544 1.0504 1.0373 1.0972 1.0683 1.0779 1.0749 1.0762 1.0749 1.0738 1.0728 1.0716 1.0694 1.0670 1.0702 1.0696 1.0656 1.0663 1.0371 1.0424 1.1223 1.1174 1.0335 1.0676 1.0664 1.0662 1.0651 1.0627 1.0669 1.0633 1.0640 1.0658 1.0674 1.0663 1.0647 1.0674 1.0666 1.0632 1.0729 1.0564 1.0738 1.0745 1.0591 1.0663 1.0669 1.0668 1.0673 1.0695 1.0670 1.0687 1.0677 0.0023 0.0028 0.0062 0.0071 0.0090 0.0085 0.0120 0.0126 0.0153 0.0177 0.0213 0.0243 0.0252 0.0335 0.0368 0.0493 0.0674 0.0735 0.0567 0.0956 0.0812 0.0884 0.0995 0.0701 0.1013 0.1070 0.0993 0.0783 0.1017 0.0941 0.1053 0.0488 0.1347 0.0996 0.0775 0.1087 0.0784 0.1549 0.0529 0.0854 0.0668 0.0964 0.1826 0.0877 0.1178 0.1672 0.1755 0.1337 0.0931 0.1078 0.1227 0.1270 0.1491 0.1500 0.1630 0.1668 0.1734 0.1852 0.2088 0.2280 0.2340 0.2373 0.2551 0.2667 0.2804 0.2869 0.3037 0.3047 0.3183 0.3277 0.3345 0.3500 0.3538 0.3715 0.3792 0.3854 0.4115 0.4176 0.4347 0.4529 0.4506 0.5608 0.5865 0.6906 1.2260 1.5592 1.6018 1.6236 1.6327 1.6412 1.6479 1.6479 1.6726 1.6698 1.6960 1.7262 1.7390 1.7465 1.7660 1.8388 1.9144 3.6196 4.2660 4.5900 6.7420 6.7920 6.8334 6.8966 7.0311 7.1218 7.2431 7.2561 7.2855 7.3634 7.4419 7.4574 7.4957 7.6216 7.6606 7.7984 7.7300 7.9429 8.1419 8.1772 9.1991 9.2060 9.2098 9.2213 9.2434 9.2237 9.2443 9.2402 4.6622 0.6722 7.1633 1.5027 1.3605 7.4052 3.9866 2.8423 1.6431 1.6587 0.8422 7.5328 1.7492 2.5149 6.7174 5.6764 24.7060 17.8673 18.6458 30.2546 50.3146 3.4246 38.5918 12.7721 32.1072 8.2437 18.3235 46.9154 7.9340 122.8070 14.4925 101.2005 90.7109 18.1122 167.4302 17.0092 44.9113 58.7529 256.7562 53.4446 63.7692 115.7367 171.0150 110.4175 289.8447 119.7849 9.7587 54.4727 144.2132 33.6025 269.0670 206.7287 27.7630 135.0488 89.1455 72.5044 176.3455 506.7476 52.7372 78.5076 210.0927 273.7199 160.3046 256.8875 133.8341 211.4443 182.9403 22.3739 172.4697 268.1863 250.9432 128.9656 152.8552 287.8727 313.8699 124.7759 98.8153 225.1568 276.0979 74.8268 166.9672 222.8247 325.5672 183.1953 542.3792 92.4254 232.8742 58.8318 296.0847 3.9595 105.1157 160.4408 64.4016 128.0616 58.0307 84.6786 106.9057 150.8517 163.4446 26.7348 105.2418 3600.9559 3173.4552 1592.0521 1069.0909 1160.8417 1732.3415 748.0729 1583.4780 1820.7850 2241.6417 1369.1595 1312.4022 457.0359 266.8593 816.5970 1462.4685 799.3851 206.3692 1129.2357 712.4838 580.6842 851.3833 324.8977 62.1662 91.0648 158.8246 166.1267 165.5344 155.5049 173.2939 153.2346 -0.06 -0.04 0.01 -0.05 0.13 -0.06 -0.06 -0.06 0.05 0.04 0.00 0.01 0.03 0.00 -0.00 -0.01 0.01 -0.02 -0.03 0.00 -0.02 0.03 0.01 0.03 -0.01 -0.00 -0.03 -0.06 0.17 -0.01 -0.06 0.24 -0.03 -0.09 -0.07 0.02 -0.09 -0.07 0.02 -0.03 -0.03 0.09 -0.03 -0.03 0.12 0.05 -0.10 -0.30 0.02 -0.02 -0.03 0.03 -0.01 -0.02 0.01 -0.01 -0.03 0.02 -0.03 -0.03 0.00 0.01 -0.05 0.00 -0.02 0.02 0.02 -0.00 -0.22 0.01 0.01 -0.15 0.02 -0.03 -0.03 0.00 0.01 0.07 -0.01 -0.01 0.06 0.01 0.02 0.09 -0.02 -0.01 0.06 -0.07 -0.02 0.10 0.07 -0.03 0.11 -0.08 0.01 -0.02 -0.08 -0.01 -0.01 -0.08 0.06 -0.03 0.26 -0.10 0.19 0.53 -0.01 0.17 0.14 0.01 0.11 -0.01 0.00 -0.03 -0.04 0.01 -0.03 -0.02 -0.00 0.00 -0.01 0.09 -0.10 0.01 0.11 -0.14 -0.06 -0.04 0.03 0.00 0.06 -0.09 -0.03 -0.04 -0.06 -0.02 -0.02 0.09 -0.06 -0.04 0.00 -0.00 -0.03 -0.01 0.01 0.00 -0.03 -0.03 0.09 -0.05 -0.02 0.07 -0.07 0.01 0.05 -0.07 0.00 0.05 -0.07 -0.02 0.06 -0.05 0.01 0.05 -0.08 0.02 -0.05 -0.03 0.02 -0.08 -0.02 -0.01 0.01 -0.02 -0.01 -0.00 -0.01 0.02 -0.02 -0.04 0.04 -0.03 -0.05 -0.28 0.10 0.42 -0.02 0.09 0.00 -0.02 0.09 -0.02 -0.02 0.07 0.01 -0.01 0.05 0.00 -0.01 0.04 0.01 -0.01 0.05 -0.02 -0.18 -0.08 0.29 -0.12 -0.03 0.16 -0.02 0.08 0.00 0.00 -0.05 -0.02 -0.03 -0.06 -0.02 0.02 -0.07 -0.00 0.02 0.04 -0.07 0.01 0.04 -0.07 0.08 -0.04 -0.04 0.01 0.03 -0.05 0.01 0.02 -0.05 0.01 0.00 -0.05 0.24 -0.19 0.02 0.46 -0.15 -0.06 0.16 -0.13 -0.00 0.00 0.06 0.01 -0.00 0.05 -0.01 0.01 0.03 -0.01 -0.02 0.00 0.03 -0.04 -0.01 0.05 -0.06 -0.06 0.00 -0.03 0.03 0.03 -0.10 -0.05 0.10 0.01 -0.03 -0.04 0.01 -0.08 0.03 -0.11 -0.06 -0.01 0.01 -0.00 -0.14 0.05 0.09 0.09 0.05 0.09 0.09 0.01 0.11 0.08 -0.03 0.12 0.06 0.09 0.04 0.06 0.02 0.06 0.07 -0.13 -0.06 -0.00 -0.18 -0.06 -0.02 -0.02 0.03 -0.09 -0.04 -0.02 -0.05 0.08 -0.05 -0.18 0.10 -0.07 -0.15 -0.02 -0.06 -0.18 0.01 0.06 0.08 0.05 0.08 0.10 -0.01 0.10 0.07 0.05 -0.07 0.04 0.01 -0.08 0.04 0.06 -0.07 0.04 -0.03 0.02 -0.12 -0.02 0.07 -0.04 0.04 0.00 0.08 0.20 -0.12 -0.04 0.15 -0.11 -0.01 0.21 -0.19 -0.04 0.02 -0.08 0.04 0.07 -0.09 0.02 -0.01 -0.10 0.02 -0.09 0.17 0.02 -0.07 0.11 0.00 -0.08 0.09 0.04 -0.08 -0.10 -0.00 -0.09 -0.08 0.03 -0.10 -0.08 -0.01 0.01 0.17 0.04 -0.06 0.19 0.07 0.06 0.06 -0.03 -0.09 -0.04 0.01 -0.19 -0.12 -0.03 -0.03 -0.12 0.11 -0.14 0.08 0.03 -0.01 -0.06 -0.02 0.11 -0.08 -0.14 0.07 0.03 0.03 -0.06 0.02 0.05 -0.02 0.03 -0.08 -0.07 -0.08 0.10 -0.05 -0.06 0.13 -0.02 -0.07 0.14 -0.05 -0.08 0.14 -0.04 -0.08 0.04 -0.01 -0.00 0.05 -0.07 0.05 0.10 -0.19 0.06 0.06 0.01 0.05 -0.03 0.02 0.04 -0.01 -0.03 -0.05 -0.16 -0.07 -0.01 -0.19 0.16 -0.05 -0.07 0.01 -0.00 0.06 -0.03 -0.04 0.07 -0.03 -0.05 0.09 -0.07 0.15 -0.12 -0.07 0.12 -0.11 -0.07 0.15 -0.14 0.11 0.03 -0.03 0.07 -0.02 0.03 -0.02 0.07 -0.03 0.03 -0.08 -0.08 0.06 -0.04 -0.04 0.01 -0.11 -0.11 0.03 0.17 -0.14 0.05 0.14 -0.13 0.06 0.14 -0.13 -0.06 -0.08 0.15 -0.03 -0.03 0.11 -0.04 -0.02 0.17 0.17 0.01 -0.09 0.30 0.00 -0.19 0.09 0.02 -0.03 -0.05 -0.10 0.08 -0.06 -0.09 0.09 -0.03 -0.12 0.03 -0.06 -0.03 -0.01 -0.04 -0.02 0.02 0.07 0.04 0.06 -0.05 -0.06 0.02 0.08 0.02 0.02 -0.01 -0.05 -0.14 0.08 -0.02 -0.02 -0.04 0.12 -0.05 -0.05 -0.08 -0.03 -0.11 0.01 0.07 -0.05 -0.04 0.06 0.13 -0.19 0.06 0.09 -0.13 0.01 -0.10 0.01 0.04 0.13 -0.18 0.03 -0.04 0.06 -0.13 0.01 -0.02 -0.09 -0.08 -0.09 -0.07 -0.04 -0.07 -0.05 -0.00 -0.03 0.03 0.04 -0.07 0.07 0.22 -0.12 0.08 -0.09 0.02 0.04 -0.10 -0.00 0.07 -0.06 0.09 0.00 -0.07 0.02 0.15 -0.06 0.02 0.15 -0.00 0.02 0.14 0.19 -0.14 0.06 0.17 -0.16 0.07 -0.09 0.03 0.10 -0.06 -0.02 -0.01 -0.02 -0.03 -0.03 -0.09 -0.02 -0.06 0.14 -0.02 -0.00 0.12 0.04 -0.05 0.10 -0.03 -0.03 -0.06 0.04 -0.16 -0.07 -0.00 -0.13 -0.07 0.02 -0.17 0.00 0.02 -0.08 -0.04 0.05 0.00 -0.02 0.05 -0.11 -0.02 0.13 0.01 -0.04 0.11 -0.03 -0.01 0.09 0.00 -0.02 0.22 0.05 0.00 0.24 0.04 0.10 0.05 -0.00 -0.01 0.19 0.03 0.14 -0.07 0.01 -0.02 -0.03 0.01 -0.11 0.05 0.23 0.05 -0.05 -0.01 -0.03 0.16 0.02 -0.04 -0.07 -0.02 -0.06 -0.08 -0.04 -0.07 -0.07 -0.04 -0.03 -0.05 -0.05 -0.05 -0.10 0.00 -0.08 -0.02 -0.03 0.05 -0.12 -0.10 0.13 -0.20 -0.05 -0.06 0.20 0.09 -0.06 0.15 0.16 0.06 0.04 -0.09 0.08 0.03 -0.15 0.09 -0.08 -0.25 0.00 -0.03 -0.02 -0.02 -0.05 -0.02 0.04 -0.00 -0.04 -0.01 0.07 0.11 0.04 0.07 0.12 -0.04 0.07 0.08 0.07 0.08 -0.13 0.02 0.01 -0.10 -0.01 0.01 0.03 -0.05 -0.11 0.03 -0.08 -0.05 0.11 -0.03 -0.18 0.05 -0.08 0.04 -0.03 -0.09 0.09 -0.08 -0.07 -0.03 -0.03 0.06 -0.01 -0.08 0.01 0.05 -0.03 0.02 -0.03 -0.12 0.00 -0.14 -0.00 0.11 -0.13 -0.06 0.02 -0.13 -0.05 0.07 0.01 -0.05 0.07 0.00 -0.06 0.07 0.01 -0.05 0.10 0.08 0.11 0.14 0.11 0.15 -0.10 0.07 0.23 0.12 0.04 0.08 -0.06 0.06 0.13 0.04 -0.02 -0.05 -0.11 -0.10 0.16 0.07 0.03 0.10 -0.01 0.04 -0.01 -0.01 0.16 -0.06 0.01 0.11 -0.10 0.14 0.01 -0.10 0.15 -0.02 -0.08 -0.01 0.12 -0.04 0.13 -0.01 -0.06 0.15 0.06 0.12 0.21 0.07 0.13 -0.01 0.08 0.05 -0.04 0.03 0.09 -0.08 -0.02 -0.09 -0.08 -0.02 -0.12 -0.03 -0.17 -0.13 -0.09 0.08 -0.03 -0.05 0.12 -0.04 -0.11 0.05 -0.01 -0.06 -0.04 -0.04 -0.07 -0.05 -0.03 0.01 -0.04 -0.03 0.03 -0.12 -0.08 0.06 -0.08 -0.09 -0.07 0.04 -0.04 0.01 -0.13 0.09 -0.07 -0.12 0.11 0.05 -0.16 0.16 0.13 -0.01 0.02 0.12 -0.04 0.07 0.12 0.06 0.03 0.06 -0.05 -0.04 0.05 0.01 -0.03 0.06 -0.03 -0.04 0.03 0.20 -0.02 -0.17 0.14 0.03 0.08 0.13 0.05 -0.09 -0.02 -0.01 -0.04 -0.03 -0.04 -0.09 -0.01 -0.04 -0.09 -0.09 0.01 -0.12 -0.11 0.01 -0.10 -0.07 0.17 -0.11 -0.05 -0.01 -0.06 -0.11 0.10 -0.06 -0.07 -0.03 -0.02 -0.12 -0.03 0.06 -0.10 -0.05 0.17 -0.00 0.03 -0.06 -0.08 0.14 -0.06 -0.06 0.16 -0.05 -0.02 0.18 -0.01 0.04 0.13 -0.07 -0.05 0.14 -0.05 0.04 0.15 0.13 -0.08 -0.04 0.11 -0.09 -0.04 0.17 -0.01 0.02 0.11 -0.02 -0.02 -0.02 0.09 0.09 0.04 0.04 0.10 0.00 -0.16 -0.14 -0.02 -0.03 -0.05 -0.04 -0.07 0.04 -0.03 0.05 -0.08 -0.05 0.04 -0.10 -0.05 0.03 -0.10 -0.04 0.04 -0.10 -0.05 -0.09 -0.10 -0.06 -0.06 0.02 -0.03 0.01 -0.05 -0.10 0.02 0.13 -0.08 -0.01 0.08 -0.13 0.03 0.09 -0.00 0.07 -0.04 0.07 0.02 -0.04 -0.01 0.04 -0.05 0.13 0.20 -0.02 0.14 0.14 -0.02 0.14 0.13 -0.00 0.04 -0.04 -0.03 0.08 -0.07 -0.11 0.08 -0.07 -0.02 -0.03 0.16 -0.09 0.02 0.18 -0.05 -0.05 0.21 -0.08 -0.07 -0.10 -0.04 -0.15 -0.16 0.01 -0.01 -0.13 -0.09 -0.11 0.00 -0.05 -0.03 -0.11 -0.06 -0.05 0.06 0.10 -0.18 0.03 -0.06 -0.04 0.02 -0.12 0.07 0.03 0.12 -0.09 0.00 -0.12 -0.04 0.04 -0.05 0.12 0.13 0.11 0.13 0.10 0.13 -0.07 0.02 -0.17 0.12 0.10 0.13 -0.10 0.01 -0.12 -0.21 0.00 -0.15 0.11 0.05 0.16 -0.02 0.02 0.09 0.05 -0.05 0.02 0.04 -0.03 -0.03 -0.04 -0.09 -0.07 -0.06 0.01 0.02 -0.07 0.01 -0.05 -0.02 -0.05 0.03 -0.04 -0.04 0.02 -0.03 -0.03 0.01 0.02 -0.04 0.04 -0.03 -0.09 -0.07 -0.01 -0.01 -0.00 -0.05 0.00 0.02 -0.11 -0.01 -0.11 -0.17 -0.01 -0.09 -0.07 -0.03 -0.05 0.18 -0.04 0.03 0.29 -0.08 -0.00 0.11 -0.07 -0.01 0.04 0.03 0.22 -0.00 0.06 0.28 -0.01 0.05 0.14 -0.01 -0.06 -0.07 -0.02 -0.02 -0.00 -0.05 -0.02 -0.10 0.06 -0.07 0.03 0.06 -0.04 0.08 0.06 -0.06 0.01 0.06 0.08 -0.07 0.12 0.13 -0.06 -0.15 0.10 -0.09 0.10 0.01 -0.05 -0.12 -0.02 -0.05 0.00 -0.04 -0.01 0.25 0.01 0.13 0.02 -0.02 -0.15 0.07 -0.13 0.12 -0.10 0.09 -0.05 -0.11 0.08 -0.07 -0.04 0.08 -0.04 -0.01 0.08 -0.03 -0.08 0.03 -0.04 -0.05 0.06 0.01 0.05 0.01 -0.13 0.06 0.04 -0.14 0.09 -0.12 0.13 0.15 -0.10 0.16 0.01 -0.20 0.05 0.05 -0.23 0.06 0.06 0.17 -0.01 -0.11 0.06 -0.01 -0.09 0.08 -0.03 -0.10 0.04 -0.00 -0.11 -0.01 -0.08 -0.12 0.01 -0.09 -0.09 -0.01 -0.04 0.08 0.22 0.04 0.07 0.19 0.01 -0.10 0.04 -0.03 -0.03 -0.16 -0.03 0.07 -0.10 0.01 -0.05 -0.10 -0.05 -0.07 0.00 0.04 -0.04 -0.02 0.05 -0.06 -0.01 0.04 0.09 0.03 0.01 0.08 -0.04 0.04 0.07 0.02 -0.02 -0.04 -0.04 0.06 0.01 -0.02 0.06 -0.01 -0.02 0.00 -0.01 0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.03 -0.06 0.02 -0.12 -0.06 0.00 -0.06 0.25 -0.04 0.04 -0.06 0.02 -0.09 0.19 0.06 0.11 -0.02 -0.19 0.03 0.01 0.06 0.04 -0.04 -0.04 0.24 -0.08 -0.09 0.08 -0.04 -0.10 -0.15 -0.04 -0.04 -0.09 0.05 0.08 0.06 0.01 0.13 0.02 -0.04 -0.08 -0.16 0.06 0.04 0.04 -0.05 -0.05 0.24 -0.05 -0.05 0.24 -0.15 -0.10 0.05 -0.10 -0.08 0.07 0.04 -0.13 0.10 0.09 -0.18 0.14 0.06 0.05 -0.01 0.04 -0.01 -0.15 0.00 -0.04 -0.15 0.08 0.02 -0.17 0.06 0.04 0.03 0.10 -0.01 0.06 0.07 0.03 -0.02 0.05 0.08 0.01 0.05 0.09 0.04 0.03 0.01 -0.08 -0.11 -0.06 -0.08 -0.08 -0.02 -0.05 -0.09 -0.01 -0.04 0.09 0.04 -0.03 0.10 0.02 -0.02 0.08 0.05 -0.03 -0.12 0.18 -0.04 -0.09 0.09 -0.06 -0.08 0.09 0.02 0.05 0.04 -0.05 -0.01 -0.01 -0.09 0.01 -0.01 0.06 0.04 0.08 -0.18 -0.03 0.11 -0.12 0.04 0.04 -0.11 0.03 -0.14 0.14 -0.05 -0.19 0.06 0.03 0.10 0.03 -0.02 -0.05 0.07 0.04 0.04 0.03 -0.02 -0.11 0.05 -0.02 0.00 -0.02 -0.05 -0.13 -0.08 -0.04 -0.00 -0.02 0.03 0.00 -0.06 0.04 0.00 -0.05 0.12 -0.04 -0.00 0.17 -0.04 0.00 0.03 -0.00 -0.06 0.09 0.02 0.06 -0.05 -0.11 -0.06 0.05 -0.03 -0.05 -0.03 -0.00 -0.01 -0.04 -0.00 -0.02 -0.06 -0.01 -0.03 -0.07 -0.00 -0.03 0.08 -0.08 0.05 0.10 0.07 -0.06 0.07 0.04 -0.05 0.06 0.03 -0.03 0.05 0.17 -0.13 0.02 0.23 -0.16 0.06 0.19 -0.01 0.09 -0.12 0.02 0.09 -0.11 0.01 0.08 0.11 -0.11 -0.00 0.01 -0.03 -0.02 0.00 -0.03 0.02 0.02 0.01 0.05 0.26 0.25 0.10 0.29 0.18 -0.00 0.15 0.21 -0.01 -0.03 -0.03 -0.03 -0.01 0.00 -0.04 -0.07 -0.06 -0.18 -0.14 0.19 -0.06 -0.15 0.10 -0.15 -0.14 0.16 -0.05 -0.03 -0.02 -0.04 -0.03 -0.03 -0.05 -0.02 0.01 -0.05 -0.05 -0.04 -0.05 -0.06 0.06 -0.00 0.06 -0.00 -0.05 -0.04 0.01 0.03 -0.04 -0.00 -0.05 -0.00 -0.03 -0.12 0.11 -0.02 0.02 -0.03 -0.05 -0.03 0.04 0.05 -0.11 -0.05 -0.03 -0.10 -0.06 -0.04 -0.03 -0.12 -0.02 -0.02 -0.09 -0.04 -0.07 -0.10 -0.07 -0.04 -0.11 -0.01 0.08 0.03 0.01 0.13 0.10 0.00 -0.07 0.05 0.05 -0.08 0.04 0.05 0.15 -0.03 0.05 0.21 -0.07 0.05 0.08 -0.02 0.01 0.10 0.09 0.18 0.06 0.05 0.14 0.08 0.08 0.18 0.12 -0.05 -0.10 0.01 -0.06 -0.11 0.11 -0.05 -0.10 0.04 -0.01 0.00 0.02 -0.07 -0.01 0.10 0.07 0.11 -0.12 -0.01 -0.13 -0.12 0.02 -0.09 -0.12 -0.05 -0.15 -0.04 -0.05 -0.00 -0.08 -0.06 0.04 -0.02 0.01 0.01 0.02 -0.02 -0.09 0.00 -0.01 -0.07 0.01 -0.02 -0.09 0.02 0.05 0.04 -0.00 0.04 0.03 0.05 0.03 0.05 0.07 0.14 0.20 0.03 0.12 0.14 0.09 0.07 0.16 -0.10 -0.12 -0.13 -0.22 -0.22 -0.14 -0.09 0.17 -0.02 -0.15 0.02 -0.03 -0.06 0.07 -0.01 0.06 -0.01 -0.01 -0.08 0.07 -0.02 0.04 -0.05 -0.00 -0.04 0.01 0.04 -0.07 0.17 0.20 -0.04 0.13 0.18 -0.01 -0.08 0.04 -0.02 -0.09 0.05 -0.07 0.20 0.17 -0.01 -0.06 0.02 -0.02 -0.02 0.05 0.00 0.06 0.03 -0.10 0.00 0.01 -0.10 0.00 0.01 0.20 -0.00 0.07 0.18 0.01 0.12 0.07 -0.04 0.03 -0.17 0.07 -0.11 -0.14 0.07 -0.03 -0.12 0.07 -0.12 -0.17 -0.01 -0.10 -0.08 -0.02 -0.07 -0.12 -0.01 -0.09 0.03 -0.04 0.02 0.02 -0.07 0.02 -0.15 0.05 -0.10 0.14 0.07 -0.03 0.08 0.05 -0.04 0.11 -0.04 -0.10 -0.02 0.01 0.01 -0.01 -0.02 0.04 -0.02 0.02 0.02 -0.03 -0.04 -0.02 -0.03 -0.01 -0.02 -0.03 -0.01 -0.02 -0.03 -0.01 0.03 -0.01 -0.03 0.00 -0.03 -0.03 0.05 0.17 -0.06 -0.11 0.12 -0.06 -0.11 0.17 -0.09 -0.10 0.15 -0.12 -0.06 0.16 -0.11 -0.04 -0.10 0.09 0.07 0.15 -0.12 -0.07 -0.05 0.04 -0.01 0.23 0.04 0.05 -0.16 0.13 -0.07 0.03 0.01 0.01 -0.05 -0.04 0.15 0.13 -0.06 0.05 0.17 -0.06 0.07 -0.00 -0.01 0.02 0.02 0.01 0.00 0.14 -0.02 -0.02 -0.00 0.03 -0.00 0.14 -0.02 -0.06 0.25 -0.09 -0.00 -0.02 -0.03 0.18 -0.08 -0.03 0.12 -0.06 -0.19 0.03 -0.10 -0.16 0.12 0.01 0.03 0.04 -0.02 -0.15 0.03 0.01 -0.12 0.05 -0.03 -0.08 0.01 -0.08 0.03 0.03 -0.10 0.04 0.02 -0.10 0.03 0.04 -0.02 0.00 -0.00 -0.04 -0.02 0.00 -0.03 -0.12 0.03 0.26 0.07 -0.16 0.16 0.06 -0.13 0.31 0.05 -0.07 -0.01 0.06 -0.01 -0.01 0.06 -0.02 -0.00 0.04 -0.01 0.06 0.04 -0.05 0.02 0.03 0.01 0.02 0.02 -0.10 0.02 0.04 -0.01 -0.01 0.02 -0.02 0.07 0.02 -0.02 -0.08 0.03 -0.03 -0.07 0.04 -0.02 -0.07 0.00 -0.06 -0.15 0.06 0.06 -0.15 0.05 0.10 -0.18 0.13 0.04 -0.15 0.07 0.02 -0.13 0.11 -0.06 0.01 -0.10 -0.01 -0.05 0.05 -0.05 0.06 0.02 0.00 -0.03 -0.03 0.06 -0.11 0.09 0.17 -0.13 0.10 0.17 -0.07 -0.07 0.10 -0.07 -0.07 0.10 -0.07 0.04 0.13 -0.06 -0.08 0.08 0.05 -0.00 -0.02 0.07 -0.03 -0.01 0.03 -0.02 0.09 0.00 -0.02 0.05 -0.20 -0.11 -0.06 -0.27 -0.05 -0.09 0.04 -0.01 -0.00 0.10 0.25 -0.17 0.08 0.18 -0.05 0.03 0.19 -0.13 0.25 -0.03 0.04 0.23 -0.05 0.05 0.24 -0.03 0.01 -0.01 0.01 -0.00 -0.03 -0.02 0.03 0.13 0.18 -0.14 0.00 -0.02 -0.07 0.02 -0.01 -0.06 -0.02 -0.01 -0.10 -0.03 -0.11 -0.02 -0.06 -0.09 -0.02 -0.04 -0.07 -0.02 0.03 -0.03 0.02 0.01 -0.01 0.04 0.02 -0.00 0.01 0.01 -0.00 0.01 0.00 0.01 0.03 0.03 0.00 -0.02 -0.10 -0.03 -0.05 -0.07 -0.06 -0.11 -0.10 -0.03 -0.01 0.09 0.03 0.03 0.09 0.03 -0.05 -0.05 0.05 -0.05 0.10 0.02 0.02 -0.04 0.04 -0.04 -0.16 -0.08 -0.07 -0.04 0.01 0.01 0.20 -0.05 -0.10 -0.15 -0.08 -0.06 -0.03 -0.04 0.07 -0.03 -0.02 0.10 0.02 0.10 0.08 0.01 0.12 0.07 -0.02 -0.04 0.04 0.02 0.08 0.08 0.16 -0.05 -0.08 0.24 -0.00 -0.07 -0.19 -0.11 -0.12 -0.11 -0.08 -0.09 -0.12 -0.01 -0.07 -0.14 0.01 -0.08 -0.10 0.13 -0.05 0.01 -0.05 0.12 0.01 -0.06 0.11 -0.02 -0.05 0.13 -0.07 -0.01 -0.07 0.01 0.00 -0.06 -0.02 0.00 -0.03 -0.10 0.16 -0.02 -0.10 0.18 0.01 0.00 -0.02 0.04 -0.04 -0.01 0.01 -0.01 -0.00 0.02 -0.04 0.01 0.01 0.16 0.03 0.08 0.28 -0.05 0.09 0.12 0.02 0.06 -0.01 0.02 -0.07 0.01 -0.03 -0.08 -0.01 -0.03 -0.06 0.02 0.02 -0.01 -0.08 0.00 0.02 0.07 -0.01 -0.00 -0.03 -0.00 0.10 0.01 -0.02 0.08 -0.02 0.01 0.06 0.25 -0.05 -0.05 0.25 -0.06 0.06 -0.07 -0.03 0.06 0.25 -0.04 -0.02 -0.08 0.04 -0.01 -0.11 -0.02 -0.05 -0.00 0.02 -0.00 0.07 -0.01 -0.02 0.03 -0.05 0.14 0.06 0.03 -0.08 0.09 -0.01 -0.11 0.02 -0.04 -0.06 0.02 -0.02 -0.09 0.06 0.03 -0.07 0.02 -0.02 -0.06 -0.10 0.03 0.08 -0.16 0.16 0.02 0.08 -0.05 0.14 0.04 -0.04 0.09 -0.18 -0.02 -0.09 -0.27 0.07 -0.22 0.11 -0.11 0.05 -0.03 -0.04 0.12 -0.01 0.01 0.07 -0.04 -0.00 0.11 -0.08 0.00 -0.04 0.04 -0.02 -0.00 -0.12 -0.00 -0.08 0.11 -0.14 0.03 0.12 -0.15 0.01 -0.03 -0.04 0.06 0.02 0.01 -0.01 0.00 0.01 -0.01 0.07 0.08 0.08 -0.15 -0.01 -0.08 -0.21 0.01 -0.05 -0.10 0.01 -0.06 0.00 0.13 -0.02 -0.01 0.03 0.00 0.02 0.04 0.00 -0.03 -0.02 0.03 0.08 -0.01 -0.03 -0.07 -0.00 0.04 -0.01 0.15 0.05 0.00 0.16 0.07 0.02 0.11 -0.02 0.28 -0.08 -0.05 0.21 -0.14 -0.04 0.02 0.08 -0.00 0.26 0.01 -0.02 0.05 -0.03 0.01 -0.15 -0.04 -0.05 0.05 -0.02 -0.00 0.06 -0.01 -0.03 -0.08 0.18 -0.30 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 0.03 0.01 0.01 0.03 0.02 0.01 0.01 -0.02 0.01 0.03 0.01 0.02 -0.00 -0.00 -0.04 0.02 -0.03 -0.03 0.25 -0.15 -0.01 0.18 -0.03 -0.03 -0.17 0.15 0.21 -0.40 0.58 -0.01 -0.06 -0.01 -0.01 -0.02 -0.00 0.01 -0.01 0.00 -0.03 -0.01 -0.01 -0.00 -0.01 -0.02 0.03 -0.01 -0.01 -0.02 -0.01 -0.02 0.00 -0.07 -0.01 0.02 -0.04 0.01 -0.00 -0.02 -0.02 0.01 -0.02 -0.03 0.02 -0.02 -0.03 0.02 0.01 -0.01 -0.05 -0.01 -0.02 -0.05 -0.01 -0.02 -0.04 -0.00 -0.02 0.02 0.02 0.02 0.05 0.09 -0.02 0.04 0.01 0.05 -0.01 -0.00 0.01 0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.11 0.00 0.04 -0.04 -0.01 0.03 -0.15 0.08 0.09 0.09 0.00 -0.01 0.10 -0.00 0.03 0.06 -0.01 -0.03 0.10 -0.01 0.01 0.06 -0.02 0.01 -0.04 -0.07 0.07 -0.00 -0.01 0.07 0.08 0.01 0.03 -0.07 -0.08 0.00 0.00 0.00 -0.12 0.02 0.06 -0.05 0.06 0.13 0.17 0.00 0.15 0.16 0.02 0.01 -0.16 0.09 0.07 0.12 0.20 -0.01 -0.04 0.33 -0.08 0.02 -0.15 -0.11 -0.08 -0.11 -0.09 -0.08 0.02 0.08 -0.01 -0.04 0.13 -0.07 0.12 -0.18 -0.02 0.02 0.07 0.02 -0.00 0.09 -0.05 0.03 -0.02 0.08 -0.01 0.02 -0.06 -0.05 -0.00 -0.06 -0.06 0.01 -0.09 0.11 -0.13 0.02 0.14 -0.07 0.11 0.04 0.07 -0.02 0.02 0.04 -0.03 -0.00 0.05 -0.03 0.06 0.05 0.02 -0.19 -0.11 -0.13 -0.21 -0.12 -0.10 -0.16 -0.09 -0.12 -0.03 0.07 0.10 -0.00 0.04 0.08 -0.05 0.09 0.08 -0.05 -0.03 0.06 -0.01 -0.04 0.02 0.05 -0.05 0.00 0.02 -0.10 -0.00 0.01 -0.09 0.04 0.01 -0.08 0.00 -0.06 0.08 0.02 0.03 0.14 0.07 -0.00 0.07 0.21 -0.02 -0.01 -0.01 0.09 -0.07 0.07 0.03 0.08 -0.00 0.03 -0.03 0.09 0.01 -0.04 -0.18 -0.01 -0.03 0.00 -0.07 -0.04 -0.10 -0.05 -0.01 -0.05 -0.03 -0.00 0.05 -0.01 0.01 0.05 -0.06 -0.04 -0.14 -0.03 0.03 0.05 -0.01 -0.01 -0.13 -0.16 0.00 -0.18 -0.03 -0.04 -0.03 -0.01 -0.03 -0.02 -0.01 0.06 0.03 -0.04 0.08 0.07 -0.01 -0.09 -0.05 -0.12 0.03 -0.01 -0.14 0.07 -0.06 -0.05 0.02 -0.03 0.12 -0.05 0.20 0.12 -0.05 0.21 0.11 -0.07 0.17 -0.01 -0.04 -0.01 -0.01 -0.03 0.02 -0.14 -0.04 0.11 0.12 0.06 -0.05 0.10 0.07 -0.05 0.14 0.06 -0.01 -0.05 0.16 0.04 -0.17 0.29 -0.01 -0.04 0.15 0.05 0.01 -0.01 0.03 0.02 -0.01 0.02 0.01 0.00 0.02 0.07 0.09 -0.04 0.20 0.09 -0.12 0.06 0.11 -0.06 -0.03 -0.01 0.01 -0.00 -0.02 -0.00 -0.04 0.02 0.02 0.03 -0.16 -0.09 -0.10 -0.26 -0.17 -0.01 -0.06 0.22 -0.02 -0.04 -0.03 0.03 -0.02 0.07 0.02 0.10 0.02 0.02 -0.05 0.16 -0.01 0.01 0.10 0.06 -0.02 0.00 -0.13 -0.11 -0.09 -0.12 -0.08 -0.04 -0.04 -0.08 -0.02 -0.02 -0.06 -0.04 -0.09 -0.14 -0.17 -0.06 -0.07 0.00 -0.04 0.02 0.11 -0.03 0.05 0.10 0.07 -0.03 -0.02 0.07 -0.03 -0.03 -0.03 0.10 0.10 -0.05 0.11 0.19 -0.10 -0.07 -0.10 0.02 0.07 0.00 -0.04 0.03 -0.01 0.00 0.03 0.02 -0.04 0.05 -0.09 -0.03 0.04 -0.08 0.01 0.06 -0.08 -0.08 0.01 -0.02 -0.08 0.00 -0.03 0.01 0.10 -0.05 0.18 0.07 -0.13 0.17 0.11 -0.10 0.20 0.05 -0.11 0.10 -0.10 0.01 0.22 -0.20 0.03 0.07 -0.10 -0.01 0.04 0.01 -0.04 0.06 -0.01 -0.06 0.07 -0.01 -0.00 -0.04 -0.07 0.01 -0.16 -0.07 0.08 -0.06 -0.08 0.03 -0.06 0.02 0.02 -0.01 0.01 0.01 -0.09 0.09 0.05 0.03 0.08 0.00 0.10 0.13 0.00 -0.07 -0.16 0.35 0.06 0.01 0.00 -0.03 0.00 0.12 0.01 0.19 0.06 0.27 -0.04 -0.06 -0.00 0.03 -0.01 -0.13 0.12 0.18 -0.05 -0.05 -0.00 -0.06 -0.02 0.02 -0.03 0.02 -0.01 -0.03 0.02 -0.00 -0.04 -0.05 -0.02 -0.04 0.02 0.00 0.04 -0.01 -0.06 0.24 -0.01 0.00 -0.13 0.14 0.21 -0.04 0.17 0.29 -0.02 0.02 -0.02 -0.15 0.14 -0.18 -0.18 -0.06 -0.01 0.02 0.03 0.03 -0.01 0.01 0.02 0.04 0.01 0.05 -0.03 0.02 -0.02 -0.03 0.00 -0.02 -0.01 0.02 -0.03 -0.14 -0.15 -0.07 -0.08 -0.04 -0.04 0.02 0.05 0.01 0.03 0.05 -0.02 0.11 0.04 -0.04 0.00 0.12 -0.05 0.04 -0.03 0.03 0.09 -0.10 0.06 0.04 -0.02 0.03 -0.10 -0.00 -0.03 -0.17 0.01 0.06 -0.17 0.01 -0.11 0.03 0.03 0.00 -0.04 0.03 0.05 0.03 0.03 0.00 0.07 -0.01 -0.02 0.01 -0.01 -0.01 0.10 -0.08 -0.02 -0.01 -0.04 0.04 -0.02 -0.05 0.06 0.29 -0.10 -0.24 -0.02 -0.02 0.02 0.22 0.01 -0.05 0.00 0.00 -0.00 -0.02 0.00 0.03 -0.00 0.00 -0.16 0.02 -0.03 0.01 0.01 0.02 0.01 0.00 0.01 -0.00 -0.01 0.01 -0.02 0.00 0.00 -0.02 0.02 0.00 0.01 -0.01 -0.01 0.00 -0.10 -0.04 -0.17 -0.36 -0.14 -0.22 0.02 -0.04 -0.01 0.00 -0.03 -0.02 0.03 0.05 0.02 0.09 0.00 0.07 0.02 -0.02 -0.00 0.06 -0.00 -0.02 0.07 -0.02 0.00 0.01 -0.01 -0.01 -0.04 -0.02 -0.12 -0.06 -0.03 -0.12 -0.04 -0.01 -0.10 0.02 -0.01 0.01 0.02 -0.02 0.00 0.07 0.01 -0.08 -0.00 -0.02 -0.05 -0.00 -0.01 -0.03 -0.02 -0.07 -0.08 -0.03 -0.06 0.05 -0.04 -0.14 0.14 0.01 0.03 0.09 0.01 0.03 0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 0.09 0.14 0.04 0.16 0.21 0.10 0.06 0.22 -0.05 -0.05 -0.00 0.01 -0.00 -0.01 0.01 -0.08 0.06 0.02 0.02 -0.05 0.19 0.05 -0.08 0.55 -0.02 0.02 0.07 0.02 -0.06 0.15 -0.00 -0.01 0.03 0.01 0.06 0.01 -0.06 -0.00 -0.02 -0.02 -0.01 -0.09 0.03 0.04 -0.13 -0.01 -0.06 -0.11 -0.01 -0.04 -0.10 -0.03 -0.09 0.05 -0.02 -0.05 0.01 -0.02 -0.07 -0.11 -0.03 -0.09 0.05 -0.03 0.00 -0.07 -0.17 -0.02 -0.11 0.04 0.06 -0.10 0.02 0.03 -0.09 -0.09 -0.17 -0.00 -0.27 -0.01 -0.13 0.07 0.04 0.01 0.01 0.13 0.09 -0.07 0.14 -0.01 0.08 0.04 0.17 -0.07 0.10 0.03 -0.06 0.06 0.05 -0.04 0.10 -0.02 0.02 0.07 0.02 -0.02 0.01 0.03 0.01 0.15 0.07 0.05 0.09 0.15 0.01 0.04 0.10 0.14 0.23 0.31 0.02 -0.09 0.01 0.07 -0.17 0.06 0.03 -0.06 0.02 0.01 0.04 -0.01 0.02 0.05 -0.04 0.02 0.04 0.01 0.03 0.04 0.03 -0.04 0.08 0.13 0.03 0.08 -0.02 0.18 -0.05 -0.08 0.04 -0.03 -0.04 0.24 -0.20 -0.09 -0.05 -0.07 0.01 -0.10 -0.12 0.08 -0.07 -0.01 -0.01 -0.09 0.00 -0.00 -0.07 0.00 -0.03 -0.03 -0.14 -0.01 -0.01 -0.00 -0.01 0.03 0.03 -0.18 -0.00 -0.01 0.02 0.02 -0.01 0.05 0.02 -0.01 0.06 0.05 0.05 -0.02 0.01 0.03 -0.00 0.02 0.00 0.05 0.06 0.01 -0.04 0.00 0.10 -0.08 0.09 0.26 -0.10 0.01 -0.01 0.02 -0.00 -0.01 -0.00 0.03 0.06 0.01 0.12 -0.02 0.11 -0.01 0.03 0.02 0.06 -0.03 -0.05 0.05 -0.09 -0.00 0.05 -0.01 -0.07 -0.07 0.25 0.16 0.11 0.19 0.25 -0.11 0.24 0.05 0.01 0.01 0.00 0.02 0.03 -0.01 0.03 0.06 -0.02 -0.01 -0.06 -0.04 -0.01 -0.04 -0.02 -0.04 -0.13 -0.10 0.03 -0.13 -0.10 0.10 -0.20 -0.07 0.05 -0.16 -0.10 -0.02 -0.03 0.01 -0.04 -0.02 0.03 -0.05 0.02 -0.03 -0.03 -0.02 0.08 -0.22 0.03 0.28 -0.03 0.01 0.03 -0.08 0.00 0.00 -0.03 -0.01 -0.01 -0.11 0.07 0.04 0.02 -0.17 -0.05 -0.16 -0.30 -0.14 -0.01 0.01 -0.01 -0.05 0.00 0.02 -0.01 -0.01 -0.01 0.01 0.06 0.02 0.04 0.05 0.15 -0.03 -0.05 0.02 0.03 -0.03 -0.05 0.00 0.03 0.13 -0.01 0.02 0.13 0.00 0.10 -0.08 0.02 0.05 -0.04 -0.00 0.06 0.13 -0.00 0.10 -0.06 -0.03 -0.04 0.03 -0.33 -0.14 -0.04 -0.01 -0.03 -0.07 0.02 -0.04 -0.05 -0.06 -0.09 -0.00 -0.24 0.08 -0.16 -0.12 -0.15 -0.07 0.07 -0.06 0.01 0.08 -0.10 0.06 0.07 -0.01 -0.01 -0.03 0.03 0.04 -0.00 0.04 0.04 -0.05 0.03 0.05 -0.03 -0.12 -0.03 0.01 -0.05 -0.04 0.07 -0.01 0.02 -0.11 0.10 -0.11 0.02 0.15 -0.10 -0.19 0.13 -0.22 -0.02 -0.01 0.02 -0.01 -0.03 0.04 0.01 -0.02 0.04 0.09 -0.04 0.01 0.14 -0.00 -0.06 0.14 -0.05 0.07 0.03 0.02 -0.01 -0.09 0.03 0.07 0.04 0.03 -0.02 0.12 0.03 -0.04 0.03 0.05 -0.03 0.16 -0.08 -0.04 -0.05 0.02 -0.05 -0.08 0.00 -0.13 -0.01 0.04 0.37 -0.06 0.05 -0.05 0.08 0.04 0.15 -0.06 -0.00 -0.08 -0.01 -0.01 0.06 0.10 0.08 -0.15 0.03 -0.02 -0.07 -0.05 -0.02 0.02 -0.03 -0.01 0.06 0.05 0.04 -0.00 0.01 0.02 0.02 -0.04 -0.00 -0.01 0.06 0.02 -0.03 0.01 0.14 -0.05 0.36 0.41 -0.02 0.07 -0.00 -0.02 0.03 -0.02 -0.04 -0.01 -0.06 -0.02 -0.03 -0.04 -0.02 -0.05 -0.01 -0.03 -0.02 -0.03 -0.02 -0.02 -0.04 0.00 -0.01 0.01 -0.05 0.04 -0.07 -0.04 -0.03 -0.09 -0.05 0.05 -0.08 -0.04 -0.02 0.01 -0.00 -0.01 0.03 -0.01 -0.03 -0.04 0.01 -0.01 0.08 0.01 0.02 0.08 -0.01 -0.01 0.15 0.03 0.03 0.04 -0.08 0.01 0.09 -0.12 -0.02 0.05 -0.11 -0.05 -0.09 -0.00 -0.08 -0.06 0.03 -0.09 -0.00 -0.05 -0.09 -0.06 0.04 0.25 -0.05 -0.16 -0.12 -0.04 0.02 0.05 0.07 0.00 -0.00 0.07 -0.02 0.08 -0.01 -0.02 -0.00 -0.05 0.11 -0.06 -0.16 0.46 -0.04 -0.03 0.16 -0.05 0.06 0.07 -0.01 -0.00 0.05 -0.01 -0.04 -0.04 0.01 0.03 -0.03 0.05 -0.06 -0.01 -0.08 -0.06 -0.01 -0.09 -0.08 -0.03 -0.09 -0.04 0.03 0.01 0.05 -0.02 0.02 0.01 0.02 -0.08 -0.07 -0.07 0.01 0.04 0.00 -0.01 -0.05 0.02 -0.33 -0.10 -0.06 -0.08 -0.04 0.03 -0.04 -0.05 0.08 0.06 -0.04 -0.13 0.34 -0.29 0.11 0.00 0.06 0.07 -0.03 -0.02 -0.09 -0.04 -0.04 -0.05 -0.04 0.04 -0.14 0.02 0.04 -0.03 0.03 0.05 -0.02 -0.00 0.05 -0.03 0.01 -0.03 -0.00 0.03 -0.01 -0.02 -0.05 -0.00 -0.05 0.05 0.10 0.14 0.03 0.05 0.10 0.13 0.25 0.29 -0.01 -0.04 -0.00 0.03 -0.09 0.02 0.01 -0.05 0.01 0.08 -0.12 0.07 0.11 -0.06 0.03 0.12 -0.11 0.10 0.02 0.02 0.02 -0.15 0.03 0.15 0.04 0.02 0.00 -0.05 0.14 0.04 -0.01 0.14 0.02 -0.05 0.15 -0.01 0.02 0.04 -0.02 -0.04 -0.02 0.06 0.02 0.04 -0.08 -0.01 0.12 0.01 0.02 0.02 -0.04 0.04 -0.15 -0.06 0.04 0.02 -0.02 0.02 0.02 -0.07 -0.04 0.01 0.08 0.05 0.02 -0.02 0.06 0.01 -0.03 0.03 -0.04 0.07 0.07 -0.00 0.04 0.04 0.02 -0.00 0.02 -0.02 0.08 -0.07 0.08 0.04 -0.37 0.14 -0.07 -0.14 -0.01 0.01 -0.02 0.02 0.08 0.00 0.02 -0.01 -0.01 0.04 -0.07 -0.05 -0.00 -0.03 -0.01 0.02 0.03 -0.01 0.04 0.00 -0.01 -0.00 0.05 0.01 -0.00 0.02 -0.03 -0.02 0.02 0.01 -0.01 -0.01 -0.07 0.01 -0.02 -0.07 0.02 0.01 -0.01 0.01 0.02 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 -0.01 -0.03 -0.00 0.02 -0.01 -0.05 0.06 -0.03 -0.06 -0.07 0.05 -0.09 0.23 0.01 -0.06 0.28 0.04 -0.10 0.29 -0.02 0.00 -0.09 -0.02 0.04 0.51 0.01 -0.29 -0.11 0.04 -0.04 -0.01 -0.05 -0.01 0.07 -0.06 -0.02 -0.03 0.02 -0.02 -0.03 -0.02 0.02 0.01 -0.02 0.20 0.07 0.00 -0.16 -0.02 -0.04 0.02 0.01 0.04 -0.02 -0.01 -0.00 0.00 0.04 0.04 0.09 -0.02 0.03 -0.02 0.00 -0.10 -0.07 0.11 0.06 -0.03 0.11 0.03 -0.08 -0.07 -0.11 0.03 -0.05 -0.06 -0.01 0.07 0.09 0.02 -0.08 -0.06 0.02 0.00 0.04 -0.01 0.15 0.09 0.02 0.03 -0.05 0.02 0.02 -0.09 0.05 0.10 -0.05 -0.13 0.44 -0.37 0.20 -0.06 -0.14 -0.11 -0.01 0.02 0.01 -0.00 0.06 -0.02 -0.03 -0.03 0.05 0.01 0.01 0.01 0.01 0.02 0.01 0.01 0.02 0.02 -0.07 -0.03 -0.02 -0.08 -0.05 0.01 -0.01 0.00 -0.01 -0.10 0.13 0.01 -0.01 0.14 -0.02 -0.10 0.27 0.02 0.03 0.01 0.02 0.07 -0.00 0.00 0.04 -0.04 0.02 -0.02 0.11 -0.01 -0.03 0.01 0.02 -0.04 0.09 -0.03 0.01 -0.03 -0.03 -0.22 -0.03 0.11 0.00 -0.04 0.01 -0.09 -0.10 0.02 0.01 -0.11 0.03 -0.14 0.03 0.00 0.01 -0.03 0.01 0.07 0.02 -0.00 0.01 0.01 0.16 0.05 -0.10 0.02 0.03 0.05 0.08 0.03 -0.11 -0.13 -0.01 0.00 0.01 -0.09 0.05 0.14 0.01 -0.02 -0.02 -0.05 -0.03 0.03 -0.06 -0.02 0.05 0.02 0.05 -0.03 0.02 0.05 -0.02 -0.04 -0.03 0.01 0.02 0.02 -0.00 -0.02 -0.04 -0.00 0.13 -0.19 0.09 0.04 -0.00 0.01 0.01 -0.02 -0.00 0.02 -0.01 -0.03 0.11 -0.10 0.08 -0.00 0.02 0.02 0.02 0.00 0.01 0.01 -0.02 0.02 0.01 -0.02 0.02 -0.01 0.02 0.01 0.04 -0.02 0.04 -0.01 0.01 -0.03 0.01 -0.01 0.00 0.03 0.01 -0.01 0.02 0.02 -0.01 0.01 0.03 0.03 0.01 0.03 0.01 0.01 0.06 0.04 0.01 -0.03 0.00 0.03 -0.10 0.06 -0.06 0.11 -0.02 -0.03 0.03 -0.05 -0.06 -0.01 -0.01 -0.06 -0.00 -0.08 -0.04 0.05 0.03 0.65 0.06 -0.39 -0.06 0.10 -0.03 -0.02 -0.05 0.01 0.00 -0.06 0.01 -0.04 -0.01 0.02 0.00 -0.00 -0.00 0.03 0.08 -0.40 -0.02 0.01 0.04 0.03 -0.07 -0.02 0.00 -0.00 -0.00 0.01 -0.03 -0.02 0.02 -0.05 0.05 0.03 -0.04 0.08 -0.02 -0.00 -0.03 0.14 0.09 -0.09 0.20 0.05 -0.12 0.04 -0.14 0.14 -0.01 -0.11 0.12 0.12 0.13 -0.06 0.05 -0.15 0.10 0.04 -0.10 -0.01 -0.05 -0.25 0.01 0.02 0.01 0.00 0.02 0.00 0.01 -0.02 0.00 0.01 -0.03 0.01 0.03 -0.05 -0.10 -0.15 -0.03 -0.02 -0.05 0.01 0.02 -0.06 -0.01 0.04 -0.10 -0.03 0.05 -0.01 0.03 0.03 0.01 -0.04 0.05 -0.04 -0.09 0.07 -0.01 -0.12 0.05 0.05 -0.03 -0.03 -0.03 -0.06 0.01 -0.08 -0.03 0.03 -0.07 -0.05 0.04 -0.07 0.01 -0.05 -0.01 -0.02 -0.08 0.04 -0.04 0.07 -0.02 -0.08 -0.15 0.07 -0.09 -0.08 0.05 -0.08 -0.10 0.07 -0.02 0.06 0.06 0.45 0.07 -0.23 0.01 0.09 -0.01 0.03 0.16 -0.00 -0.04 0.18 -0.00 0.06 0.07 -0.01 0.02 0.04 -0.03 -0.10 -0.03 -0.21 0.01 -0.11 0.02 -0.03 0.17 -0.02 -0.03 -0.01 0.05 -0.03 0.03 -0.01 0.00 0.05 -0.01 0.14 -0.03 -0.11 -0.03 -0.01 -0.01 0.02 0.01 -0.01 -0.02 -0.01 -0.06 -0.14 -0.03 -0.10 -0.07 -0.07 -0.08 0.01 -0.02 0.04 -0.18 0.02 -0.03 0.09 0.05 0.00 0.03 0.18 -0.06 -0.04 -0.02 -0.03 -0.04 -0.02 -0.05 -0.01 0.02 0.01 0.01 -0.01 0.05 0.05 0.02 0.08 0.02 0.01 -0.01 0.02 0.01 -0.01 0.02 0.02 -0.01 -0.03 0.02 0.02 -0.02 0.03 0.02 -0.02 0.03 0.03 0.05 -0.06 0.01 0.05 -0.09 -0.04 0.03 0.02 -0.02 0.01 -0.04 0.02 0.02 -0.03 0.02 -0.02 -0.08 -0.04 0.05 -0.04 0.11 0.20 -0.18 0.16 -0.04 0.05 0.08 -0.02 0.03 0.15 0.01 0.05 0.10 0.00 0.08 0.17 -0.04 -0.04 -0.10 0.44 -0.07 -0.46 -0.03 -0.05 -0.08 0.00 0.04 -0.03 -0.02 0.07 0.02 0.01 0.03 -0.03 0.00 -0.00 -0.02 -0.07 -0.11 0.28 -0.00 0.08 0.07 -0.04 0.10 -0.01 0.04 0.02 -0.01 0.01 0.01 0.02 -0.01 -0.03 -0.00 -0.05 0.03 0.02 -0.13 -0.05 -0.09 0.00 0.00 -0.00 0.00 0.01 0.01 0.03 0.03 0.04 0.04 0.03 0.05 0.01 -0.00 -0.01 0.03 0.01 0.06 -0.05 0.03 0.01 0.27 0.12 0.07 -0.01 -0.01 0.03 -0.00 -0.02 0.05 -0.10 0.07 -0.05 0.35 -0.36 0.63 0.02 -0.02 -0.02 0.05 0.02 0.03 0.03 0.01 0.02 0.06 0.02 0.04 -0.04 -0.01 0.01 -0.04 -0.00 -0.00 -0.04 -0.00 0.03 0.01 0.02 0.01 0.01 0.02 0.02 0.06 0.04 0.02 0.00 -0.01 -0.03 -0.02 -0.01 -0.02 0.00 -0.05 -0.04 -0.06 -0.01 0.06 -0.10 0.01 0.08 -0.03 0.01 0.08 0.04 -0.06 -0.02 -0.01 -0.08 0.05 -0.01 -0.03 -0.09 0.03 -0.01 -0.08 -0.06 -0.04 -0.07 -0.02 -0.04 -0.00 0.09 0.01 -0.05 0.14 0.03 -0.03 0.05 0.12 -0.03 -0.02 -0.02 0.01 0.03 0.03 -0.04 0.01 -0.03 -0.09 -0.00 -0.07 -0.02 -0.02 -0.03 -0.00 -0.03 0.05 0.01 0.00 0.00 -0.01 -0.05 0.04 0.07 -0.10 -0.04 -0.06 -0.01 0.00 0.02 -0.02 -0.02 -0.01 -0.04 -0.05 -0.09 -0.04 -0.07 -0.08 -0.02 -0.01 0.05 -0.05 -0.01 -0.11 0.04 -0.02 -0.03 -0.26 -0.28 -0.05 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.08 0.05 -0.03 0.22 -0.24 0.46 0.00 0.12 0.10 -0.03 -0.00 0.04 -0.03 0.01 0.02 0.00 -0.01 0.05 0.03 -0.05 -0.01 0.00 -0.08 0.00 0.06 -0.06 -0.04 0.01 -0.01 -0.01 0.01 -0.02 -0.06 -0.03 -0.02 0.05 0.00 -0.02 -0.01 0.02 -0.02 -0.01 -0.06 -0.11 -0.12 0.10 0.06 -0.13 0.16 0.07 -0.19 0.07 -0.01 -0.16 -0.00 0.05 0.10 -0.00 0.02 0.10 -0.01 0.09 0.10 -0.05 0.02 0.15 -0.04 0.08 0.25 0.02 0.07 0.01 0.08 -0.00 -0.05 0.09 0.03 0.02 0.05 0.07 -0.04 -0.02 -0.00 0.03 0.02 0.07 -0.22 -0.01 -0.02 0.04 0.00 -0.06 -0.03 -0.00 0.01 -0.03 -0.01 0.05 0.01 -0.01 -0.08 0.01 0.13 -0.19 -0.15 -0.01 -0.01 -0.01 -0.02 -0.01 0.03 -0.01 -0.01 0.04 0.06 -0.01 -0.03 -0.00 -0.01 -0.03 -0.02 0.00 0.02 0.08 -0.08 -0.05 0.03 -0.07 0.05 -0.21 0.12 -0.08 0.00 0.02 0.04 -0.00 -0.01 0.07 0.00 0.01 -0.02 0.09 -0.08 0.12 0.00 0.12 0.06 0.02 0.00 0.02 0.00 -0.02 0.02 0.02 -0.01 0.03 0.01 0.01 0.04 -0.08 0.08 -0.02 0.02 0.02 0.10 0.01 0.04 0.00 0.02 0.05 -0.03 0.02 0.02 0.03 -0.01 0.04 -0.03 -0.00 0.04 -0.04 -0.03 0.02 -0.07 0.00 -0.03 -0.02 -0.25 0.20 -0.07 -0.01 0.03 -0.01 -0.05 0.05 -0.00 -0.03 0.00 -0.04 -0.00 -0.02 0.06 -0.00 0.03 0.02 0.10 -0.02 -0.13 0.03 -0.01 0.06 -0.00 -0.04 -0.02 -0.03 -0.03 0.00 -0.01 -0.03 -0.00 -0.01 0.04 -0.11 0.07 -0.03 0.72 -0.02 -0.13 -0.05 -0.00 0.03 -0.03 -0.05 -0.05 -0.03 0.02 0.02 -0.02 0.03 0.26 0.02 0.06 -0.13 -0.08 0.01 -0.03 -0.03 0.01 -0.03 -0.02 -0.01 -0.00 -0.01 0.00 0.03 0.05 -0.03 0.04 0.04 0.01 -0.05 0.00 0.02 0.00 0.02 -0.02 -0.07 0.02 0.06 0.11 -0.00 0.10 -0.05 -0.04 0.11 -0.00 -0.09 -0.03 0.04 0.01 0.10 -0.08 0.21 -0.15 -0.24 -0.18 -0.03 0.03 0.02 -0.04 0.05 -0.00 -0.01 0.02 0.03 0.01 0.00 0.02 -0.06 0.03 -0.01 0.02 0.01 0.03 -0.10 -0.10 -0.04 -0.08 -0.03 0.02 -0.03 0.02 0.04 0.03 -0.12 0.07 -0.03 -0.09 0.14 0.05 -0.22 0.08 0.03 -0.01 -0.03 -0.04 0.04 -0.04 0.02 0.03 -0.04 -0.06 -0.04 -0.06 -0.05 -0.10 -0.08 -0.04 -0.08 -0.03 0.01 0.04 0.04 0.03 0.01 -0.03 0.01 0.01 0.09 0.01 -0.01 -0.02 -0.00 -0.00 -0.02 0.00 0.01 -0.00 -0.01 0.03 -0.07 0.04 -0.00 0.42 0.11 0.42 -0.07 0.00 0.02 -0.02 0.13 0.19 0.09 0.01 0.01 0.06 0.01 0.03 0.01 -0.01 -0.00 0.00 0.01 0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.02 0.02 -0.02 0.03 0.02 -0.02 0.02 0.00 -0.01 0.01 0.03 -0.04 0.03 -0.02 -0.01 -0.00 0.10 0.03 0.02 0.01 -0.00 -0.01 -0.03 -0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.02 -0.00 0.69 0.56 -0.01 0.01 0.00 -0.01 0.02 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.04 -0.07 0.05 0.08 -0.15 -0.00 0.01 -0.00 -0.01 -0.02 0.01 0.09 0.00 0.01 -0.06 0.03 -0.05 -0.02 -0.01 0.00 -0.06 0.03 0.00 -0.01 0.01 0.01 0.01 -0.00 0.00 -0.00 0.01 0.02 -0.01 -0.00 -0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.09 -0.07 0.31 0.00 -0.00 0.00 0.02 0.08 -0.14 -0.01 -0.01 0.01 0.00 -0.03 -0.04 -0.01 -0.10 -0.05 -0.02 0.02 0.01 0.02 0.01 -0.00 0.00 -0.00 -0.02 -0.05 0.00 -0.02 0.00 0.00 -0.02 -0.00 0.02 0.03 -0.07 0.05 -0.00 -0.11 -0.09 -0.01 0.72 0.29 0.13 -0.04 0.01 -0.01 -0.07 0.01 -0.04 -0.01 -0.01 0.00 -0.04 0.03 -0.06 0.04 -0.12 -0.08 -0.05 -0.02 -0.01 -0.04 0.00 -0.01 -0.03 -0.01 -0.03 0.05 0.02 0.00 -0.00 0.01 0.00 0.01 0.02 -0.04 0.03 0.01 0.02 0.01 -0.04 0.03 -0.06 -0.03 0.02 -0.01 0.00 0.00 0.07 -0.01 -0.03 -0.08 0.01 -0.10 0.02 -0.01 -0.04 0.15 -0.19 0.06 0.05 0.05 -0.03 0.07 0.02 0.04 0.03 0.04 0.10 0.00 -0.03 -0.05 0.03 0.06 0.04 -0.03 -0.00 -0.02 -0.04 0.01 0.19 0.01 0.01 0.01 0.04 0.01 0.02 0.01 0.01 -0.01 -0.01 0.03 -0.03 0.04 0.04 0.15 -0.09 -0.07 0.28 0.01 -0.01 0.00 -0.00 -0.04 0.00 -0.01 -0.01 0.00 0.03 0.03 -0.09 -0.00 0.02 0.01 -0.02 0.04 0.06 -0.02 -0.01 -0.00 -0.03 -0.02 -0.02 0.06 -0.02 -0.02 0.03 -0.02 -0.02 -0.02 -0.03 0.02 0.07 -0.06 -0.01 0.02 0.02 0.00 -0.10 -0.05 -0.02 -0.01 0.01 0.02 -0.08 0.03 -0.09 0.00 0.01 -0.00 0.06 -0.04 -0.02 -0.05 -0.26 -0.24 0.03 0.01 0.00 0.02 -0.00 0.00 0.02 0.01 0.01 -0.03 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.03 -0.03 0.03 0.01 -0.06 -0.00 0.04 0.03 0.02 -0.02 -0.00 -0.03 0.04 0.19 -0.05 -0.03 -0.11 0.12 -0.09 -0.01 -0.01 0.01 -0.20 0.19 -0.06 -0.01 -0.00 0.01 0.00 0.01 0.02 -0.00 0.03 0.03 -0.00 0.02 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.03 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 0.02 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.05 -0.21 -0.10 0.75 0.00 -0.01 -0.00 0.01 0.00 0.03 -0.02 -0.05 0.04 0.01 0.04 0.04 -0.02 -0.00 -0.00 0.01 -0.02 -0.02 -0.05 0.00 0.01 -0.02 -0.03 0.01 0.08 -0.08 -0.06 0.03 -0.08 -0.06 -0.02 -0.02 -0.03 0.09 -0.14 -0.07 -0.03 -0.02 -0.03 0.39 0.11 0.06 -0.04 -0.02 -0.05 0.02 -0.02 0.01 0.01 -0.01 0.01 -0.06 0.06 -0.10 -0.10 -0.01 -0.05 0.07 -0.00 -0.02 0.06 -0.05 0.01 0.03 -0.01 -0.01 -0.06 -0.02 0.00 0.01 -0.00 0.00 0.01 -0.01 0.06 -0.06 0.02 -0.02 -0.05 0.02 -0.05 0.08 0.03 -0.05 0.02 0.00 0.00 -0.08 0.01 0.05 0.13 0.02 0.17 0.00 -0.02 -0.00 -0.43 0.39 -0.11 0.02 0.04 0.01 0.04 0.06 0.11 0.04 0.07 0.12 0.01 0.06 0.07 0.01 0.01 0.00 -0.01 -0.02 -0.03 -0.02 -0.01 0.06 -0.01 0.02 -0.00 -0.00 0.03 0.03 -0.01 0.02 -0.01 0.00 -0.01 0.02 -0.02 0.00 -0.19 0.13 0.10 -0.39 -0.00 0.00 -0.01 -0.00 0.05 0.03 -0.01 -0.00 -0.01 0.01 0.02 0.01 -0.07 0.08 0.06 -0.03 -0.02 -0.05 -0.01 -0.00 0.01 -0.01 -0.04 -0.03 0.10 -0.04 -0.04 0.07 -0.02 -0.05 -0.08 0.06 0.10 0.10 -0.11 -0.00 0.03 0.05 -0.01 -0.05 -0.10 0.01 -0.01 -0.01 -0.01 0.01 -0.02 0.01 -0.05 -0.01 -0.02 -0.11 0.02 0.15 -0.08 -0.04 -0.07 -0.17 -0.09 -0.03 -0.16 -0.06 -0.03 -0.09 -0.06 -0.09 0.17 0.15 -0.08 0.03 0.16 -0.10 0.09 0.15 -0.06 -0.04 0.02 -0.01 -0.04 0.03 -0.03 -0.23 -0.09 0.05 0.02 0.02 0.04 -0.01 -0.00 0.02 -0.20 -0.40 -0.37 -0.05 -0.09 0.07 -0.19 0.00 0.08 -0.04 -0.03 0.08 0.00 0.08 0.02 -0.01 0.03 0.04 -0.02 0.09 -0.00 0.00 -0.02 -0.06 0.03 -0.01 -0.06 0.00 -0.01 -0.08 0.08 -0.02 0.08 0.08 -0.03 0.06 0.10 -0.05 0.03 -0.03 -0.02 0.03 0.11 0.10 0.01 0.04 0.03 -0.11 0.04 -0.17 0.05 -0.01 0.03 0.02 0.07 0.08 -0.02 0.01 0.01 -0.01 -0.05 0.01 0.02 -0.01 0.03 0.03 -0.05 0.07 0.01 0.03 0.05 0.03 -0.02 -0.02 0.01 -0.02 -0.02 0.00 0.03 0.05 -0.11 -0.02 -0.00 -0.00 0.01 0.01 -0.00 -0.04 -0.05 0.00 0.00 0.00 -0.01 -0.00 0.03 -0.04 -0.03 0.03 0.01 0.11 -0.07 -0.08 0.01 0.02 0.02 0.01 -0.08 -0.04 0.04 -0.10 -0.02 0.03 -0.04 -0.09 0.03 0.03 0.01 -0.02 0.05 -0.01 -0.01 0.03 0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.06 0.00 -0.01 -0.06 -0.05 0.01 -0.03 -0.01 0.32 0.53 0.57 0.00 -0.01 0.00 0.06 -0.06 0.01 -0.00 -0.01 -0.00 -0.01 0.03 -0.01 -0.02 0.00 0.00 -0.02 0.05 -0.02 -0.00 -0.00 -0.00 0.02 0.00 -0.01 0.00 0.00 -0.02 0.06 -0.01 0.06 0.09 -0.03 0.03 0.04 0.04 0.08 -0.03 -0.01 -0.01 0.15 0.11 0.13 -0.02 -0.00 0.09 0.05 -0.20 -0.00 0.01 0.01 -0.00 -0.16 -0.09 0.05 -0.01 -0.02 -0.00 -0.03 0.05 0.05 0.00 0.01 0.02 0.08 -0.05 0.02 0.04 0.01 0.06 -0.10 0.07 0.01 -0.16 0.06 0.01 0.07 -0.03 0.01 -0.06 -0.01 -0.05 -0.01 0.01 -0.01 0.04 -0.05 0.03 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.01 0.01 0.01 0.04 -0.01 -0.06 0.05 -0.00 0.03 -0.08 0.04 0.02 -0.09 0.09 0.01 -0.06 0.04 0.03 0.01 0.04 -0.04 -0.02 0.09 -0.07 0.12 0.06 0.06 0.05 -0.03 0.01 0.06 -0.00 0.03 -0.09 0.02 0.02 -0.03 -0.02 -0.04 -0.02 -0.00 -0.03 0.06 0.16 0.13 0.10 -0.08 0.03 -0.55 0.61 -0.22 0.04 -0.02 0.01 0.02 -0.04 -0.02 0.02 -0.03 -0.02 0.02 -0.00 -0.02 -0.01 -0.00 0.00 0.05 0.03 0.01 -0.03 0.03 -0.02 -0.00 0.01 -0.02 0.03 0.01 -0.02 -0.01 0.04 -0.02 0.01 -0.01 0.02 0.03 0.02 -0.07 -0.00 0.01 0.02 0.02 -0.04 0.01 0.02 -0.04 -0.00 -0.05 -0.03 0.01 -0.00 -0.00 -0.01 -0.06 0.01 0.03 -0.02 -0.01 -0.03 -0.04 0.08 -0.09 -0.05 0.05 -0.13 -0.11 0.01 0.07 -0.11 0.06 0.04 -0.08 0.08 -0.01 -0.09 -0.01 0.04 -0.01 0.01 0.00 -0.01 -0.05 0.02 0.01 0.00 0.01 -0.00 -0.01 0.02 -0.03 -0.03 -0.03 -0.13 0.04 0.09 0.09 0.03 0.06 0.10 -0.07 -0.12 0.13 -0.13 -0.11 0.09 -0.05 -0.17 -0.08 -0.03 0.03 -0.05 0.03 0.00 -0.01 -0.01 0.11 0.03 -0.02 0.00 0.02 -0.02 0.06 0.11 -0.02 -0.09 0.04 0.05 0.07 0.01 0.01 0.03 -0.19 -0.39 -0.37 0.07 -0.01 -0.01 -0.19 0.33 -0.17 0.02 -0.02 -0.04 0.01 0.02 -0.05 0.01 -0.03 -0.04 0.01 0.01 -0.06 -0.01 0.00 0.02 0.03 0.03 0.03 -0.01 0.02 -0.01 0.05 0.01 0.14 0.04 -0.03 0.06 0.07 -0.04 0.13 -0.03 -0.02 -0.02 0.15 0.11 0.09 -0.01 0.01 0.04 0.05 -0.20 0.01 0.02 -0.01 -0.02 0.09 0.07 -0.04 0.00 0.00 -0.01 0.13 -0.09 -0.13 0.00 0.00 0.01 -0.11 0.15 -0.04 -0.05 0.08 -0.07 -0.05 0.00 0.04 -0.06 0.02 0.03 -0.08 0.11 -0.07 -0.04 -0.03 0.03 -0.01 -0.02 0.01 -0.05 0.19 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.01 -0.01 0.03 -0.02 0.10 0.04 0.01 0.03 0.03 -0.14 0.10 0.07 -0.14 0.06 0.01 -0.14 0.12 0.07 0.05 -0.05 0.15 0.04 -0.02 0.05 0.05 -0.04 0.01 -0.01 -0.00 0.00 -0.00 0.03 0.03 -0.10 0.04 0.02 0.00 0.02 -0.00 -0.01 0.01 0.02 -0.02 0.03 0.03 -0.03 0.01 -0.15 0.13 -0.03 0.02 0.03 0.01 0.00 -0.01 -0.02 0.04 -0.01 -0.07 0.05 -0.07 0.04 0.00 0.01 0.00 -0.03 -0.04 -0.05 0.01 -0.04 0.06 -0.02 -0.05 -0.10 -0.11 -0.00 -0.02 -0.01 -0.11 -0.10 0.03 0.04 0.04 -0.40 -0.27 -0.23 -0.02 0.01 0.08 -0.15 0.47 0.05 0.02 -0.01 -0.01 0.06 0.01 0.02 -0.00 -0.00 -0.00 0.11 -0.16 -0.22 -0.02 0.00 0.00 0.05 -0.05 0.02 0.03 -0.02 0.04 0.01 0.00 -0.01 -0.01 0.01 -0.02 0.04 -0.03 0.02 0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.13 0.27 -0.12 0.00 0.00 0.01 0.01 0.01 0.01 -0.04 0.02 -0.01 0.04 -0.06 0.15 -0.01 -0.00 -0.00 -0.03 0.04 -0.10 -0.03 0.04 -0.07 -0.04 0.00 -0.09 -0.04 -0.02 -0.01 0.10 -0.06 0.04 -0.01 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 0.02 -0.10 -0.01 -0.02 -0.02 0.00 -0.00 -0.01 0.04 0.09 0.08 0.00 0.00 -0.00 -0.05 -0.01 0.05 0.02 0.07 0.01 -0.01 0.06 -0.03 0.03 0.01 -0.07 0.05 -0.03 0.05 0.00 0.01 0.01 -0.08 -0.12 -0.15 0.07 -0.11 0.14 0.07 -0.05 0.12 -0.06 -0.07 0.08 0.11 -0.18 0.12 0.01 0.04 0.04 -0.39 -0.23 -0.25 -0.01 -0.01 0.03 -0.14 0.42 0.13 -0.01 0.00 0.00 -0.00 0.02 0.01 0.00 0.00 -0.00 0.08 0.17 0.21 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.03 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.02 0.01 -0.01 -0.01 0.02 0.18 -0.19 0.13 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.01 0.06 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.03 0.03 -0.01 -0.00 0.00 0.04 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.03 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.02 0.02 0.04 -0.01 0.01 0.01 0.06 0.05 -0.09 -0.02 -0.14 -0.01 0.01 0.02 -0.00 -0.00 0.01 0.03 -0.01 -0.05 -0.02 -0.00 -0.03 -0.03 0.21 0.32 0.39 -0.26 0.28 -0.31 0.01 -0.02 0.02 -0.05 -0.02 0.03 0.03 -0.09 0.01 0.02 0.01 -0.03 -0.22 -0.22 0.20 -0.00 -0.00 0.01 -0.09 0.28 0.02 0.00 0.00 -0.00 0.02 0.01 0.01 0.00 0.03 0.03 0.01 -0.01 -0.02 0.00 0.01 0.02 -0.00 0.00 -0.00 -0.02 -0.01 -0.03 0.01 0.01 -0.01 0.03 0.03 -0.02 -0.02 -0.02 0.04 0.00 0.04 0.00 0.00 -0.00 0.00 0.01 0.03 -0.01 -0.00 -0.00 -0.01 0.08 0.03 0.03 -0.00 0.01 0.01 0.05 -0.03 -0.06 0.56 -0.08 0.09 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.01 -0.25 -0.28 0.32 -0.00 0.00 0.00 0.00 -0.02 0.01 0.22 -0.01 -0.04 -0.11 0.17 -0.14 0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.02 -0.02 0.00 -0.01 0.02 0.00 -0.00 -0.00 0.01 0.01 0.02 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.02 -0.08 -0.34 -0.19 -0.00 -0.00 -0.00 -0.25 0.24 -0.10 -0.06 -0.06 0.03 -0.00 -0.00 -0.00 0.18 -0.26 -0.31 0.01 0.02 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.05 0.02 -0.04 0.46 -0.15 0.00 0.00 0.00 0.03 0.02 0.01 -0.00 -0.00 0.00 0.03 -0.02 -0.04 -0.08 0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.04 0.01 -0.01 -0.00 0.00 0.01 0.01 -0.00 0.00 0.04 0.03 -0.05 -0.00 0.00 0.02 0.00 0.00 0.00 0.02 -0.01 -0.02 -0.02 0.01 -0.04 -0.01 0.00 0.01 0.03 0.01 -0.03 0.01 -0.07 0.01 -0.02 0.00 -0.00 0.04 -0.03 -0.09 0.06 -0.05 0.11 0.00 -0.01 -0.02 0.18 0.25 0.28 -0.27 0.21 -0.16 0.00 0.01 -0.00 0.02 0.01 0.01 -0.01 0.04 0.01 -0.03 0.00 0.04 0.14 0.18 -0.27 0.00 0.01 -0.01 0.05 -0.19 -0.11 -0.00 -0.01 0.02 -0.03 -0.03 0.01 0.02 -0.01 -0.02 0.02 -0.03 -0.04 0.01 -0.08 -0.14 0.00 -0.01 0.01 0.04 -0.00 0.04 0.01 0.00 -0.02 0.00 0.01 -0.03 0.04 0.00 -0.06 0.01 0.01 -0.02 0.00 -0.00 0.00 -0.02 0.06 -0.02 0.00 0.00 0.01 -0.07 -0.10 0.08 0.01 -0.01 -0.01 -0.19 0.13 0.20 0.37 -0.01 0.09 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.01 -0.01 -0.16 -0.11 0.27 -0.00 0.00 0.00 -0.02 0.01 -0.02 -0.35 0.10 0.17 0.22 -0.28 0.31 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.02 0.02 0.02 -0.03 0.02 -0.01 -0.01 0.01 -0.00 -0.03 0.00 -0.01 0.01 -0.05 -0.02 -0.00 -0.00 0.00 0.05 0.04 -0.03 -0.01 0.07 0.26 0.02 -0.06 -0.03 0.12 -0.05 -0.08 0.18 0.19 -0.10 -0.02 -0.03 0.01 0.00 0.01 0.01 0.00 0.11 0.19 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.07 0.03 -0.04 -0.01 0.02 0.01 0.03 -0.07 -0.05 0.00 -0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.00 -0.09 0.09 -0.20 -0.01 0.01 0.01 0.21 -0.15 -0.23 0.25 0.02 0.08 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.05 0.03 -0.02 -0.01 -0.06 -0.03 0.01 -0.02 -0.09 0.03 0.26 -0.00 0.01 0.01 0.02 0.02 0.00 -0.04 -0.05 -0.06 -0.04 -0.09 -0.11 0.01 0.01 -0.02 -0.14 -0.08 0.19 0.15 0.13 0.07 0.00 -0.00 0.00 -0.00 0.02 0.00 -0.00 0.03 -0.01 -0.01 -0.01 -0.01 0.00 0.03 0.05 -0.09 0.02 0.01 0.01 -0.01 0.00 0.06 -0.01 0.00 -0.03 0.08 0.04 -0.00 0.00 -0.00 -0.04 -0.03 0.02 0.14 0.42 0.04 -0.01 0.04 0.02 0.31 -0.23 -0.04 -0.23 -0.18 0.06 0.01 0.01 -0.01 0.03 0.06 0.05 0.01 -0.03 -0.05 -0.00 0.00 -0.00 0.01 0.02 0.03 -0.01 0.01 0.01 -0.14 -0.00 0.02 0.01 0.01 -0.03 0.05 -0.05 -0.14 0.01 0.01 -0.01 0.00 -0.07 0.01 -0.00 0.00 0.00 0.06 -0.02 0.09 0.00 -0.00 -0.01 -0.07 0.05 0.09 -0.08 -0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.01 0.00 -0.11 0.07 -0.04 -0.03 -0.15 0.01 -0.01 0.00 0.04 0.01 -0.07 0.00 0.00 0.01 -0.01 -0.01 0.00 0.02 0.01 0.02 0.01 0.03 0.03 0.02 0.01 -0.04 -0.37 -0.19 0.47 0.39 0.33 0.18 0.00 0.00 0.00 0.05 -0.02 -0.07 0.05 0.02 0.07 -0.01 -0.03 -0.01 -0.00 0.04 0.10 -0.20 0.04 0.03 -0.00 0.00 0.00 -0.03 0.00 0.00 0.01 -0.04 -0.01 -0.00 -0.00 -0.01 0.02 0.01 0.05 -0.06 -0.18 -0.01 0.00 -0.02 -0.07 -0.13 0.10 0.02 0.09 0.06 -0.02 -0.03 -0.01 0.00 -0.00 -0.01 -0.01 0.22 -0.21 -0.34 0.00 0.00 -0.00 -0.04 -0.02 -0.06 0.00 -0.00 -0.00 -0.00 0.03 -0.03 -0.02 -0.04 0.07 -0.00 -0.05 0.03 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.02 0.01 -0.14 -0.31 0.29 0.00 0.01 -0.00 -0.12 0.10 0.11 0.05 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.06 0.10 0.00 -0.00 0.01 0.00 -0.03 0.01 0.32 -0.07 -0.11 -0.14 0.39 -0.12 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.08 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.05 -0.00 -0.02 0.02 -0.06 0.01 0.00 -0.00 0.00 0.02 0.01 -0.00 0.10 0.30 -0.05 0.01 -0.02 -0.01 0.21 -0.14 -0.07 0.10 0.11 -0.04 -0.01 -0.02 0.02 0.08 0.04 0.02 -0.34 0.17 0.23 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.02 -0.02 -0.01 -0.00 0.02 -0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 0.01 0.03 0.27 -0.34 0.01 -0.01 -0.03 -0.20 0.13 0.28 0.05 0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.02 0.06 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.12 -0.08 -0.11 -0.05 0.24 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.10 0.03 0.01 -0.13 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.02 -0.01 0.01 -0.02 0.01 0.01 -0.10 0.03 0.04 0.06 -0.15 -0.11 -0.00 -0.01 0.01 0.05 0.04 -0.00 0.06 0.14 -0.06 -0.00 -0.04 -0.23 0.08 -0.07 0.01 0.40 0.05 0.13 -0.00 0.00 0.01 -0.28 -0.17 -0.11 -0.20 0.01 -0.04 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.03 -0.00 0.00 0.01 -0.02 0.00 -0.01 0.02 0.01 0.02 -0.00 0.02 -0.07 0.07 -0.03 0.01 -0.00 -0.00 -0.04 0.05 -0.11 0.01 -0.01 -0.00 -0.11 0.08 0.05 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.03 -0.06 0.00 0.02 -0.01 -0.01 -0.00 0.18 0.03 0.01 -0.02 -0.00 0.02 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.02 -0.06 -0.00 -0.01 0.00 0.04 -0.01 -0.01 -0.01 0.07 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.05 0.05 0.03 0.02 0.02 -0.00 0.00 -0.12 -0.05 0.20 -0.13 0.12 -0.20 -0.00 -0.00 -0.01 0.05 0.06 0.07 -0.10 0.05 -0.01 -0.00 0.00 -0.01 0.15 -0.03 -0.05 -0.02 0.09 -0.08 -0.00 0.01 -0.03 -0.02 -0.00 -0.01 0.01 -0.00 -0.04 0.06 -0.03 0.72 -0.01 0.01 -0.00 0.11 0.04 0.01 0.00 0.00 0.00 0.14 0.00 -0.02 -0.30 -0.10 -0.28 0.00 0.00 0.00 -0.02 -0.02 -0.04 -0.01 -0.00 0.00 0.14 0.02 -0.01 -0.02 -0.01 0.04 -0.05 0.09 0.09 0.01 -0.00 0.02 -0.14 0.03 -0.04 0.01 0.00 -0.00 -0.07 -0.05 0.00 0.01 -0.00 0.02 0.00 0.02 -0.16 -0.02 -0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.03 0.01 -0.05 0.01 0.00 0.00 0.00 -0.05 -0.05 0.02 0.01 -0.01 -0.05 0.00 0.00 0.00 -0.00 -0.03 -0.05 -0.01 0.02 -0.01 0.00 0.00 -0.00 0.00 0.03 0.04 0.01 -0.02 0.00 0.01 -0.00 -0.01 -0.08 0.01 0.04 0.03 0.06 0.01 0.02 0.02 -0.00 -0.22 -0.19 0.38 -0.22 -0.27 -0.32 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.00 0.02 0.00 -0.01 0.01 0.15 0.03 0.11 -0.05 0.18 -0.05 -0.00 0.00 0.01 -0.05 -0.03 -0.00 -0.00 -0.02 -0.01 -0.05 0.07 -0.34 -0.01 0.02 -0.01 -0.13 0.01 -0.07 0.01 0.00 0.01 -0.04 -0.06 -0.04 0.37 0.07 0.23 0.00 0.00 -0.00 0.02 -0.01 -0.00 -0.01 -0.01 -0.00 0.27 -0.08 0.07 0.01 0.01 -0.01 -0.08 0.29 0.09 0.01 -0.00 0.01 -0.08 0.03 -0.03 -0.00 -0.00 -0.01 -0.24 -0.06 -0.17 -0.01 0.00 -0.01 0.03 -0.04 0.10 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.03 0.03 0.06 -0.03 0.00 0.00 0.00 -0.06 -0.04 0.01 -0.01 -0.01 -0.05 -0.00 0.01 0.01 -0.04 -0.13 -0.13 -0.00 0.01 0.05 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.10 0.03 0.04 0.04 0.06 0.02 0.01 -0.02 -0.00 -0.16 0.42 0.17 -0.16 0.06 -0.23 0.00 -0.00 -0.00 0.00 0.02 0.03 -0.06 0.01 0.02 -0.00 0.01 0.00 -0.15 -0.05 -0.13 0.05 -0.17 0.09 0.00 0.00 0.00 0.02 0.01 0.00 0.01 -0.03 -0.06 -0.00 -0.00 -0.12 -0.02 0.03 -0.03 0.06 -0.02 0.05 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.06 -0.03 -0.07 -0.01 -0.01 -0.00 0.13 0.10 0.21 0.00 -0.01 0.01 -0.08 -0.12 0.09 0.07 0.08 -0.22 0.05 0.25 -0.29 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 0.02 0.01 0.01 -0.00 0.01 -0.00 0.01 0.02 -0.01 0.00 0.01 -0.00 0.01 -0.02 -0.00 -0.20 0.44 -0.29 -0.05 0.09 0.48 -0.00 0.01 0.00 -0.03 -0.07 -0.05 0.02 -0.05 0.03 -0.00 -0.00 0.01 0.01 -0.07 -0.08 -0.05 0.01 -0.06 -0.01 -0.00 -0.02 0.00 -0.10 0.08 0.17 -0.08 0.06 0.01 0.00 -0.00 -0.01 -0.02 0.03 -0.01 0.10 -0.03 -0.01 0.01 0.00 0.03 -0.01 -0.05 0.00 -0.01 0.02 -0.00 -0.00 0.00 0.04 -0.01 -0.01 -0.01 0.02 -0.02 0.01 -0.01 0.01 -0.05 -0.04 -0.07 0.01 0.03 0.00 -0.02 0.06 -0.07 0.02 -0.01 0.01 0.02 -0.02 0.03 -0.00 -0.00 -0.00 0.07 0.05 0.03 -0.04 -0.04 -0.08 -0.01 -0.01 -0.00 0.18 0.07 0.21 -0.00 -0.02 0.00 0.15 -0.14 0.11 0.05 0.15 -0.22 -0.03 0.47 -0.17 -0.00 0.01 -0.01 0.04 -0.01 0.01 -0.00 0.00 0.00 0.07 -0.02 0.10 -0.00 0.01 0.00 0.03 -0.01 -0.04 0.03 0.02 0.02 0.00 0.00 0.00 -0.04 -0.03 -0.01 -0.01 -0.05 0.03 -0.00 0.01 0.00 0.16 -0.21 0.15 0.03 -0.04 -0.23 -0.01 0.01 0.00 -0.07 -0.17 -0.13 -0.02 0.05 -0.05 0.00 0.00 0.01 -0.02 -0.11 -0.12 -0.05 0.00 -0.06 0.00 -0.01 0.01 -0.04 0.07 -0.05 -0.03 -0.01 0.00 -0.01 0.02 -0.00 0.05 -0.11 -0.07 0.07 -0.32 0.12 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.03 -0.01 -0.01 0.00 0.01 -0.01 -0.10 0.06 0.09 0.03 -0.07 -0.02 -0.01 -0.00 -0.01 0.06 0.05 0.02 0.02 0.09 0.04 0.03 -0.08 0.19 0.05 -0.05 0.03 0.00 -0.06 0.07 0.00 0.00 0.00 -0.10 -0.07 -0.03 -0.04 -0.01 -0.02 -0.01 -0.01 -0.00 0.13 0.08 0.18 0.00 0.00 0.00 -0.17 -0.10 0.07 0.05 0.11 -0.19 0.06 0.01 -0.20 -0.00 -0.02 0.01 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.02 0.00 -0.01 -0.00 -0.08 0.06 0.03 0.01 0.00 0.00 0.00 -0.00 0.00 -0.03 -0.03 -0.00 0.02 -0.00 -0.01 -0.00 0.02 0.00 0.04 -0.26 0.16 0.03 -0.05 -0.27 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.05 0.00 -0.00 -0.00 0.01 0.02 -0.07 -0.07 -0.04 0.03 -0.04 -0.00 -0.00 0.02 0.06 0.06 -0.09 -0.09 -0.06 -0.02 0.00 -0.02 -0.01 -0.01 0.04 0.01 -0.03 0.56 -0.07 0.00 0.00 -0.00 0.01 0.02 0.01 0.03 0.01 -0.03 -0.00 -0.01 0.02 0.26 -0.06 -0.06 -0.07 0.22 -0.07 0.00 0.01 0.00 -0.06 -0.05 0.07 0.00 -0.01 -0.01 -0.04 0.09 -0.28 -0.01 0.00 0.02 0.08 0.02 0.01 -0.00 -0.01 0.00 -0.06 -0.02 -0.01 -0.40 -0.03 -0.15 -0.00 0.00 -0.00 0.02 -0.04 -0.03 0.00 -0.00 0.00 0.04 -0.03 0.02 -0.00 -0.01 0.01 -0.01 0.10 -0.01 -0.00 -0.00 -0.00 0.02 -0.00 0.00 0.01 -0.01 0.02 0.03 0.07 -0.07 0.02 -0.00 0.00 0.00 0.01 -0.03 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.04 0.05 0.18 0.22 -0.14 0.00 0.00 -0.00 -0.21 -0.08 -0.00 -0.05 -0.02 -0.09 -0.00 0.00 0.00 -0.01 -0.04 -0.04 -0.01 0.01 0.25 0.00 -0.01 0.00 0.06 0.06 0.07 -0.01 0.02 -0.01 0.00 -0.00 0.00 -0.01 0.03 -0.02 -0.01 -0.00 -0.00 0.01 0.00 0.01 0.04 -0.01 -0.05 0.05 0.13 0.05 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.02 -0.23 -0.12 -0.30 -0.04 -0.11 0.51 0.01 0.00 -0.00 -0.01 -0.01 -0.02 0.01 0.04 -0.00 0.00 0.02 0.04 0.03 -0.01 -0.03 -0.15 0.12 -0.19 -0.01 -0.01 -0.00 0.03 0.03 0.03 -0.02 0.04 0.07 0.01 0.01 -0.00 -0.17 -0.06 -0.18 0.00 -0.01 0.00 0.33 -0.08 0.07 -0.07 -0.12 0.23 -0.10 0.36 0.16 -0.00 -0.00 -0.01 0.04 -0.02 0.01 -0.00 -0.00 0.00 0.09 0.07 0.01 0.00 -0.02 -0.00 -0.07 0.04 0.05 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.03 0.03 -0.02 -0.04 -0.04 0.02 0.00 -0.00 0.00 0.02 0.06 -0.03 -0.02 0.01 0.06 -0.00 0.01 0.01 -0.07 -0.19 -0.17 0.01 -0.03 -0.04 -0.00 -0.01 -0.01 0.07 0.12 0.12 0.02 0.04 0.04 0.01 -0.01 -0.01 -0.09 0.01 0.04 0.04 0.06 0.01 -0.03 -0.01 -0.01 0.11 -0.07 -0.21 0.12 0.23 0.19 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.04 0.00 0.03 0.01 -0.01 0.01 0.27 -0.00 0.05 -0.08 0.28 -0.09 -0.00 0.00 0.00 -0.05 -0.04 0.01 0.03 0.11 0.03 -0.02 0.04 -0.05 0.09 -0.05 -0.07 -0.01 0.12 -0.12 0.00 0.00 -0.01 -0.24 -0.09 -0.04 -0.22 -0.08 -0.21 0.01 -0.00 0.00 -0.04 -0.05 -0.08 -0.00 0.00 -0.01 0.18 -0.01 0.01 -0.05 0.01 0.09 -0.07 0.01 0.24 0.01 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.23 -0.00 0.21 -0.01 0.02 0.01 0.10 -0.05 -0.12 0.04 0.03 0.03 0.00 -0.00 0.00 0.00 -0.01 0.03 -0.05 0.00 0.01 -0.00 -0.00 0.00 -0.02 0.03 -0.02 0.05 0.01 0.04 -0.00 0.00 -0.01 -0.03 -0.05 -0.03 0.00 0.01 -0.04 0.00 0.02 -0.01 -0.16 -0.17 -0.19 0.03 -0.05 0.02 0.00 -0.00 -0.01 -0.03 -0.00 0.02 -0.03 0.08 -0.02 0.00 -0.01 -0.00 0.02 -0.02 -0.03 0.00 0.30 -0.01 0.01 -0.00 -0.00 0.00 0.02 0.03 -0.11 0.02 0.06 -0.01 0.01 0.01 -0.15 -0.01 -0.05 0.12 -0.29 -0.18 0.01 -0.00 0.01 0.02 0.01 0.02 -0.01 0.03 0.07 -0.01 0.01 -0.13 -0.03 -0.05 0.18 0.08 -0.25 0.30 0.00 0.00 -0.01 0.04 0.02 0.01 0.17 0.03 0.09 0.00 -0.01 0.00 0.14 -0.13 -0.04 -0.00 -0.00 -0.00 0.07 0.12 -0.10 -0.16 0.30 0.10 -0.03 0.01 0.07 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.01 0.15 0.02 0.11 -0.00 -0.01 -0.02 -0.10 0.06 0.05 0.02 0.03 0.03 0.01 0.00 -0.00 -0.17 -0.15 -0.05 0.20 0.01 -0.04 -0.01 -0.00 -0.00 -0.24 -0.02 -0.04 0.33 0.01 0.05 0.00 -0.00 -0.01 0.01 0.05 0.06 -0.08 0.20 0.14 0.00 0.00 0.00 -0.11 -0.19 -0.19 0.02 0.04 0.04 -0.01 -0.00 -0.01 0.00 -0.03 0.02 -0.03 0.07 -0.01 -0.01 0.00 0.01 -0.01 -0.04 0.02 -0.03 -0.10 -0.02 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.05 0.00 0.04 0.00 -0.01 -0.01 0.14 -0.02 -0.01 -0.13 0.27 0.22 0.01 0.00 -0.00 -0.06 -0.05 -0.04 -0.01 -0.00 0.03 -0.00 0.04 0.11 -0.05 -0.03 0.19 0.14 -0.02 0.07 0.00 0.00 0.00 0.11 0.05 0.03 0.01 0.00 0.01 0.01 -0.01 -0.00 -0.09 0.32 0.29 -0.01 0.03 -0.04 0.10 -0.35 0.27 0.10 0.01 -0.20 -0.08 -0.37 0.45 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.04 0.03 0.02 0.05 -0.00 0.01 -0.00 -0.00 0.00 0.06 0.09 -0.12 0.07 -0.02 -0.01 0.00 -0.00 0.00 -0.05 0.03 -0.03 -0.09 0.00 0.01 -0.00 0.00 0.00 -0.05 -0.11 -0.07 0.03 -0.08 0.08 -0.00 0.00 0.01 -0.02 -0.08 -0.09 -0.03 0.01 -0.03 0.01 0.00 -0.01 -0.02 -0.00 0.02 -0.11 0.15 -0.05 -0.01 0.01 -0.01 0.00 0.01 -0.02 0.02 -0.06 0.03 0.01 -0.01 -0.00 -0.03 -0.00 0.02 -0.09 0.01 0.06 0.00 -0.00 -0.00 0.05 -0.01 -0.01 -0.06 0.12 0.11 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 0.01 0.02 0.01 0.00 0.00 0.07 0.00 -0.01 0.03 0.03 0.02 -0.01 0.00 -0.00 0.01 -0.16 -0.04 -0.01 -0.12 -0.02 -0.06 0.00 -0.01 -0.01 0.04 0.04 0.07 0.00 0.01 -0.00 -0.04 -0.12 0.09 -0.10 0.21 0.05 0.01 -0.08 0.03 0.01 0.00 -0.00 0.00 -0.02 0.00 0.01 0.00 0.01 -0.23 -0.03 -0.17 0.01 0.00 0.01 0.04 -0.02 -0.01 -0.02 -0.03 -0.02 0.01 -0.01 0.01 -0.12 -0.09 -0.11 0.02 -0.19 0.08 -0.02 -0.00 -0.00 0.05 0.01 0.01 0.58 0.03 0.13 0.00 0.00 0.01 -0.02 -0.06 -0.07 -0.08 0.20 -0.13 0.00 -0.01 -0.00 0.07 0.11 0.13 0.00 0.01 0.00 -0.01 0.00 -0.01 0.04 -0.06 0.02 -0.07 0.08 -0.02 0.00 -0.01 -0.01 0.04 0.04 -0.06 0.05 0.07 0.05 0.01 -0.00 -0.00 -0.01 0.00 0.02 -0.15 0.01 0.11 -0.00 0.01 -0.00 -0.14 0.10 0.16 0.05 -0.12 -0.05 0.00 -0.00 0.00 0.03 0.01 0.02 0.01 -0.02 -0.04 0.00 -0.01 -0.04 0.04 0.05 -0.19 -0.13 0.09 -0.14 0.01 0.00 0.00 -0.11 -0.06 -0.04 -0.00 -0.02 -0.04 0.02 -0.02 -0.01 -0.27 0.17 -0.00 0.01 0.00 0.01 -0.12 -0.15 0.12 -0.29 0.24 0.39 0.05 0.00 -0.15 -0.00 0.00 0.01 0.03 0.04 0.01 0.00 0.00 0.00 -0.11 -0.05 -0.04 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.02 -0.00 0.00 0.01 0.00 0.00 -0.05 0.04 -0.29 0.17 -0.18 0.05 0.01 0.00 0.00 -0.14 -0.04 -0.01 -0.27 -0.02 -0.09 -0.00 0.00 0.00 -0.03 -0.09 -0.07 0.02 -0.02 0.11 0.00 -0.00 -0.01 -0.07 -0.04 -0.04 0.06 0.01 0.07 0.00 0.00 0.01 -0.02 0.02 0.00 0.10 -0.12 0.04 0.01 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.02 0.00 0.00 0.03 0.02 0.00 0.24 -0.01 -0.20 -0.00 0.00 -0.01 -0.07 0.08 0.15 -0.01 -0.01 0.03 0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.01 0.01 0.05 -0.00 0.01 -0.02 0.06 -0.07 0.10 0.01 0.01 0.01 0.43 0.12 0.05 -0.16 -0.07 -0.17 -0.00 0.00 0.00 0.06 -0.11 -0.08 -0.00 0.01 -0.00 0.04 0.00 0.00 0.00 -0.01 -0.00 -0.02 -0.06 0.10 -0.03 -0.01 0.00 0.03 0.06 -0.00 0.02 0.01 0.02 -0.33 -0.11 -0.16 -0.00 0.01 0.00 0.00 0.01 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.05 0.12 -0.05 0.09 -0.03 -0.01 -0.00 -0.00 0.08 0.02 0.00 0.19 0.01 0.06 0.00 0.00 0.00 -0.02 -0.06 -0.06 -0.02 0.05 -0.04 0.00 0.01 -0.00 -0.08 -0.09 -0.09 0.01 -0.03 0.01 0.00 0.01 -0.01 -0.06 -0.05 0.09 0.06 0.03 0.03 -0.01 -0.01 -0.00 0.03 0.11 -0.07 0.06 0.12 0.08 -0.02 -0.00 0.01 -0.00 0.01 0.02 0.40 -0.03 -0.31 0.00 0.00 0.01 0.09 -0.08 -0.15 -0.00 0.03 -0.04 -0.02 -0.00 -0.01 0.02 0.03 -0.04 -0.00 -0.06 -0.04 0.01 -0.05 0.13 -0.03 0.04 -0.02 0.08 -0.12 0.16 -0.01 -0.01 -0.01 -0.15 -0.10 -0.07 0.07 0.06 0.13 -0.00 0.00 0.00 0.02 0.05 0.06 -0.00 0.00 -0.01 0.06 -0.08 0.06 0.06 -0.03 -0.09 -0.03 -0.05 0.10 -0.01 -0.00 0.02 0.05 0.08 0.01 -0.02 -0.01 -0.02 0.38 0.13 0.18 0.01 -0.00 0.00 0.01 -0.01 0.05 0.02 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.03 0.02 -0.01 0.00 -0.00 0.06 0.00 0.01 0.22 0.01 0.04 -0.00 0.00 -0.00 -0.00 0.01 0.02 -0.02 0.04 -0.06 -0.00 -0.01 0.01 0.07 0.07 0.08 -0.03 0.03 -0.03 -0.00 0.01 -0.01 -0.08 -0.05 0.11 0.10 0.01 0.04 0.01 0.00 0.00 -0.05 -0.03 0.09 -0.08 0.01 -0.11 -0.03 -0.01 0.01 0.04 0.05 0.06 0.49 -0.02 -0.43 -0.00 0.00 -0.00 -0.08 0.02 0.02 0.03 -0.08 0.02 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.07 0.05 -0.00 0.00 -0.08 0.02 -0.06 0.07 -0.11 0.13 -0.18 0.01 0.00 -0.02 0.28 0.10 0.05 -0.05 0.01 0.01 0.01 -0.01 -0.01 -0.17 0.07 -0.04 0.01 -0.00 0.00 -0.08 -0.09 0.07 -0.11 0.02 0.19 0.04 0.05 -0.14 -0.01 -0.01 -0.00 -0.05 -0.01 -0.01 -0.00 -0.01 0.00 0.07 0.05 0.00 0.01 -0.00 0.00 -0.01 0.01 0.04 0.07 0.06 0.05 -0.01 -0.00 0.02 0.04 0.06 -0.05 -0.07 -0.04 0.04 -0.02 -0.00 -0.01 0.44 0.07 0.05 0.07 0.02 0.09 -0.00 -0.00 -0.02 -0.01 0.01 0.05 0.02 -0.05 -0.15 0.01 0.00 0.01 -0.08 -0.15 -0.16 0.02 0.05 0.03 -0.01 0.00 0.00 0.03 -0.00 -0.02 0.04 -0.06 0.01 0.01 -0.01 -0.00 -0.05 0.15 0.06 -0.05 0.10 -0.08 0.01 0.00 -0.00 -0.01 -0.03 -0.04 -0.12 -0.00 0.12 0.01 0.01 -0.01 -0.08 -0.02 -0.08 -0.01 -0.02 0.19 -0.02 -0.00 0.00 0.05 0.05 0.03 0.01 0.02 0.00 0.00 -0.06 -0.04 -0.12 -0.08 0.44 -0.13 0.15 -0.21 -0.01 -0.01 0.00 0.30 0.10 0.05 0.06 0.02 0.05 0.01 0.01 -0.01 -0.15 0.06 -0.06 0.01 0.01 0.01 -0.19 -0.22 0.18 -0.03 -0.10 0.14 0.08 -0.03 -0.20 -0.00 -0.01 -0.00 -0.05 -0.00 -0.02 -0.01 -0.00 -0.02 0.28 0.05 0.19 -0.01 0.01 -0.00 0.02 -0.02 -0.03 -0.00 -0.03 -0.02 0.00 -0.01 0.00 0.02 0.00 0.04 0.02 0.11 -0.06 -0.01 0.01 -0.00 -0.05 -0.05 0.02 0.26 0.01 0.00 -0.00 0.01 0.01 -0.04 -0.11 -0.11 -0.02 0.02 0.06 -0.00 0.00 -0.02 0.07 0.18 0.17 0.02 -0.03 0.01 -0.01 0.00 0.01 0.06 -0.01 -0.03 -0.03 -0.02 -0.01 0.01 0.01 0.00 -0.07 -0.06 0.14 -0.09 0.01 -0.13 0.01 0.00 -0.00 -0.02 -0.02 -0.03 -0.10 -0.00 0.10 -0.01 0.01 0.01 0.04 -0.10 -0.21 0.02 -0.06 -0.02 -0.01 -0.00 -0.01 0.01 0.02 -0.03 0.00 0.06 0.05 0.01 -0.02 0.10 0.11 0.01 -0.27 0.14 -0.17 0.23 -0.01 -0.00 -0.00 0.40 0.13 0.06 -0.06 0.02 0.02 -0.00 -0.02 -0.00 0.15 -0.01 0.11 -0.01 -0.01 -0.01 0.11 0.04 -0.04 -0.13 0.33 -0.00 -0.05 0.05 0.10 -0.01 -0.01 -0.00 -0.04 0.01 -0.02 -0.00 -0.01 -0.00 0.17 0.07 0.05 0.01 0.00 0.01 0.04 -0.03 0.01 -0.03 -0.01 -0.01 0.01 0.01 -0.00 -0.09 -0.06 -0.07 0.03 -0.09 0.04 0.02 -0.00 0.01 -0.20 -0.00 -0.04 -0.24 -0.02 -0.05 0.00 -0.01 -0.00 0.07 0.18 0.16 -0.00 0.05 0.02 0.00 -0.01 0.00 0.07 0.09 0.10 -0.01 0.02 -0.01 0.01 -0.00 -0.00 -0.02 0.02 -0.01 -0.05 0.06 -0.02 0.00 -0.01 -0.00 -0.04 0.11 0.03 -0.04 0.24 -0.07 0.00 -0.00 0.00 -0.02 -0.02 -0.01 -0.03 -0.00 0.03 -0.01 0.01 0.01 -0.01 0.01 0.01 0.11 -0.18 -0.32 -0.01 -0.00 -0.01 0.03 0.03 -0.06 -0.01 -0.01 0.00 0.02 -0.04 0.20 0.02 0.00 -0.06 -0.15 0.11 -0.17 -0.01 0.00 0.01 0.01 0.00 0.00 -0.06 -0.01 -0.03 -0.00 -0.01 -0.00 0.03 0.09 0.13 -0.01 -0.02 -0.01 0.16 0.09 -0.09 -0.06 0.18 -0.03 -0.06 0.10 0.11 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.11 0.02 0.07 -0.00 0.00 -0.01 -0.03 0.02 -0.03 -0.08 -0.05 -0.05 -0.01 0.00 0.01 -0.02 0.03 -0.11 0.04 -0.08 0.04 -0.01 -0.01 -0.01 0.43 0.10 0.02 -0.09 0.01 0.09 0.00 -0.01 0.01 0.10 0.25 0.19 0.01 -0.04 -0.08 -0.00 -0.00 -0.01 0.02 0.06 0.06 0.01 -0.03 0.00 0.00 -0.00 -0.01 -0.03 0.00 0.01 0.05 -0.02 0.02 -0.00 -0.01 0.00 -0.00 0.06 -0.01 -0.01 0.08 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.07 0.01 0.00 -0.09 0.12 0.36 -0.01 -0.00 0.00 0.02 0.02 0.04 -0.03 -0.07 0.01 -0.01 -0.02 -0.12 0.10 0.09 -0.41 0.16 -0.15 0.21 0.00 0.00 -0.01 0.03 0.01 0.00 -0.06 -0.02 -0.05 0.01 0.01 0.00 -0.27 0.25 0.07 0.00 -0.03 -0.01 0.11 -0.05 0.02 0.14 -0.31 -0.04 -0.03 0.28 -0.08 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 -0.00 0.00 -0.07 -0.03 -0.03 -0.00 0.00 -0.00 0.00 0.00 -0.03 -0.02 0.02 0.01 -0.00 -0.01 -0.00 0.08 0.11 -0.16 0.07 -0.08 0.01 -0.01 0.01 0.00 -0.25 -0.08 0.00 0.28 0.00 -0.03 0.00 -0.02 -0.02 0.13 0.38 0.36 -0.00 -0.03 0.08 -0.00 0.00 -0.00 0.03 0.07 0.07 -0.00 -0.02 -0.01 -0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.06 0.09 -0.02 -0.00 -0.00 -0.00 0.01 0.09 -0.04 0.02 0.03 0.03 0.00 -0.00 0.00 -0.01 0.01 0.02 0.03 0.00 -0.03 -0.00 -0.00 -0.00 0.00 0.04 0.08 -0.01 0.03 -0.03 0.00 0.00 -0.00 -0.01 -0.01 -0.03 -0.02 -0.06 -0.04 0.01 0.01 0.09 -0.08 -0.01 0.19 0.06 -0.07 0.09 -0.00 -0.00 0.00 0.18 0.05 0.02 -0.02 0.00 0.00 -0.00 0.01 0.01 -0.08 0.10 0.06 0.01 -0.01 0.02 -0.06 0.41 -0.32 0.14 -0.18 -0.12 0.04 -0.05 -0.06 -0.01 -0.01 0.00 -0.02 0.02 -0.01 -0.00 -0.00 -0.00 0.07 0.02 0.04 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 -0.00 0.02 0.08 -0.21 0.09 -0.20 0.07 -0.00 0.00 0.00 -0.07 0.01 -0.01 0.03 0.00 0.00 -0.00 0.01 0.01 -0.10 -0.30 -0.28 0.00 -0.03 0.01 -0.00 0.00 0.00 -0.01 -0.02 -0.03 -0.01 -0.01 -0.02 0.01 -0.00 0.00 0.01 -0.02 0.01 -0.17 0.18 -0.06 0.01 -0.02 -0.00 -0.03 0.05 0.04 -0.05 0.24 -0.09 0.00 -0.01 0.00 -0.03 0.00 0.03 0.02 0.00 -0.03 0.00 -0.00 -0.02 -0.15 0.14 0.25 -0.03 0.00 0.17 -0.00 -0.00 -0.00 0.02 0.02 -0.02 0.02 0.06 0.02 0.01 -0.02 0.09 0.03 -0.02 -0.02 0.02 -0.02 0.03 0.00 0.00 0.00 -0.08 -0.03 -0.02 0.05 0.01 0.02 0.00 -0.01 -0.01 -0.02 -0.00 -0.01 0.01 -0.00 0.00 -0.09 -0.05 0.04 -0.10 0.10 0.10 0.04 0.11 -0.18 0.00 0.00 0.00 0.02 0.01 0.00 -0.00 0.00 -0.00 -0.04 -0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 0.06 -0.05 0.09 -0.02 -0.00 -0.01 0.00 0.10 0.11 -0.04 -0.10 0.01 0.07 -0.00 -0.00 -0.00 0.02 0.05 0.04 0.03 -0.07 -0.01 0.00 -0.00 -0.00 -0.02 -0.03 -0.03 0.01 0.01 0.02 0.02 -0.02 0.01 -0.01 -0.05 0.06 -0.54 0.62 -0.21 0.00 0.01 0.00 0.00 -0.11 0.02 0.00 -0.07 0.01 0.01 -0.02 0.00 -0.06 0.04 0.14 0.09 0.02 -0.13 -0.00 0.00 0.00 0.03 -0.06 -0.12 0.01 -0.02 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 -0.01 0.01 -0.06 0.00 0.01 -0.04 -0.02 0.02 -0.03 -0.00 -0.01 -0.03 -0.01 -0.00 -0.00 -0.05 -0.03 -0.06 -0.01 0.00 0.00 0.19 -0.15 -0.03 -0.00 0.01 -0.00 -0.04 -0.09 0.08 -0.01 0.08 -0.05 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 -0.03 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.05 0.06 0.05 0.05 -0.00 0.01 -0.00 -0.08 -0.07 0.02 0.02 -0.06 0.02 0.01 -0.01 0.00 0.07 0.05 -0.02 -0.15 -0.00 0.02 -0.00 0.00 -0.01 -0.03 -0.06 -0.02 -0.02 0.06 -0.04 -0.01 -0.01 -0.02 0.23 0.41 0.42 -0.02 -0.01 -0.04 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.07 0.07 -0.03 0.00 -0.00 -0.00 -0.01 0.14 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.02 0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.03 0.06 0.12 -0.05 0.09 0.13 -0.00 -0.00 0.00 0.00 0.00 0.00 0.03 0.09 -0.03 -0.00 -0.00 -0.01 -0.11 -0.12 0.47 0.15 -0.17 0.23 -0.00 0.00 0.01 0.06 0.02 0.01 -0.05 0.00 -0.00 -0.01 0.02 0.02 0.14 -0.33 -0.27 -0.00 0.02 -0.01 -0.07 -0.34 0.28 0.10 -0.23 -0.01 0.02 0.01 -0.07 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.00 0.09 0.03 0.04 0.00 -0.00 -0.00 -0.02 0.02 0.01 -0.02 -0.02 -0.02 -0.00 0.01 -0.01 -0.06 -0.07 0.10 -0.06 -0.12 0.06 0.01 -0.00 0.01 -0.12 0.00 -0.02 -0.12 -0.01 -0.02 0.00 -0.00 0.00 0.04 0.11 0.10 -0.03 0.07 -0.10 0.00 0.01 0.01 -0.10 -0.16 -0.17 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.07 0.06 -0.03 0.01 -0.01 -0.01 -0.03 0.16 0.02 -0.02 0.10 -0.06 0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 0.01 -0.01 -0.02 -0.14 0.20 0.37 -0.05 0.08 0.18 0.00 -0.00 -0.00 0.01 0.01 -0.02 -0.02 -0.04 0.02 0.01 -0.01 0.06 0.05 0.05 -0.19 -0.00 0.02 -0.02 -0.00 -0.00 0.00 -0.12 -0.04 -0.02 -0.28 -0.03 -0.09 0.00 -0.00 -0.00 -0.04 0.05 0.03 -0.00 -0.00 0.01 -0.07 0.07 -0.06 -0.02 0.02 0.02 0.03 -0.06 -0.08 0.00 0.01 -0.00 0.02 -0.01 0.01 0.01 -0.02 0.01 0.22 0.08 0.07 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.02 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.02 -0.06 -0.06 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.02 -0.03 -0.03 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.04 0.03 -0.01 -0.01 -0.01 0.00 -0.02 0.77 -0.10 0.01 -0.32 0.05 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.15 -0.05 -0.07 -0.02 0.14 -0.14 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.00 0.02 0.03 -0.00 0.02 -0.03 0.04 0.00 -0.09 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.02 0.03 0.12 -0.21 -0.14 -0.00 0.01 -0.00 -0.02 -0.07 0.06 0.12 -0.17 -0.09 0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.13 -0.01 -0.36 0.50 -0.10 -0.06 -0.02 -0.01 -0.02 0.36 0.06 0.02 -0.01 0.01 0.08 0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 0.47 -0.00 0.00 0.00 -0.01 -0.02 -0.03 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.02 0.02 -0.01 -0.00 0.00 0.00 0.00 0.03 -0.01 0.01 -0.04 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 0.02 0.08 -0.04 -0.06 0.05 -0.07 -0.24 -0.01 0.00 0.00 0.01 0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.01 -0.03 0.00 0.00 -0.01 -0.03 0.02 -0.03 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.05 0.06 -0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.10 0.16 0.06 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.16 0.07 0.28 0.03 0.44 -0.21 -0.02 0.01 -0.01 0.13 -0.01 0.03 0.15 0.01 0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.11 -0.27 0.40 0.00 -0.00 -0.00 0.01 0.01 0.02 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.07 -0.00 -0.01 0.09 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 -0.01 -0.10 0.23 0.48 -0.01 0.04 -0.11 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.02 -0.25 0.28 0.10 0.00 -0.01 0.00 0.00 0.04 -0.03 0.08 -0.17 0.02 -0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.32 -0.36 0.26 0.14 0.19 -0.12 0.01 -0.02 -0.00 0.15 0.07 -0.02 -0.21 -0.01 0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.23 0.53 -0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.05 0.12 0.00 -0.00 -0.08 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 0.06 -0.11 -0.06 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.04 -0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.05 0.05 0.18 0.29 -0.50 0.08 0.54 -0.24 0.01 -0.00 0.01 -0.03 0.02 -0.02 -0.05 -0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.12 0.27 -0.37 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.04 0.10 -0.01 0.02 -0.07 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.01 0.03 0.00 0.02 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.02 0.02 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.04 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.43 0.05 0.57 0.43 0.06 0.53 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.02 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.20 0.26 0.43 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.04 -0.02 -0.12 0.41 -0.17 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 0.03 -0.02 0.01 -0.01 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.01 -0.02 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.01 0.00 0.01 -0.05 -0.06 -0.06 -0.04 0.07 -0.08 0.01 -0.01 0.00 -0.06 -0.01 -0.03 -0.02 0.07 -0.03 -0.01 -0.05 -0.00 0.35 0.26 0.00 0.00 0.00 0.00 -0.20 0.47 0.05 -0.00 0.00 -0.00 0.03 0.02 -0.00 -0.00 0.00 0.00 0.16 -0.24 -0.37 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.04 0.01 0.10 -0.35 0.14 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.03 -0.02 -0.04 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.00 -0.00 0.01 0.01 0.06 -0.03 0.02 -0.02 -0.08 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 0.03 -0.00 -0.01 0.01 -0.02 0.02 -0.01 -0.01 0.00 0.05 0.03 -0.07 0.07 0.08 0.04 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.01 0.01 0.02 -0.01 -0.00 -0.02 0.10 0.12 0.13 0.10 -0.14 0.16 0.01 -0.01 0.00 -0.07 -0.01 -0.03 -0.02 0.07 -0.03 -0.01 -0.04 -0.00 0.36 0.29 -0.02 -0.00 -0.01 -0.00 -0.20 0.47 0.05 0.01 -0.01 0.00 0.06 0.05 -0.01 -0.01 0.03 0.00 -0.01 0.01 0.02 -0.01 0.01 0.02 -0.00 0.00 -0.00 0.02 0.00 0.02 -0.01 0.00 0.00 0.10 0.00 0.00 -0.01 -0.01 0.02 0.02 -0.05 -0.06 0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.00 0.06 -0.04 -0.07 0.33 -0.10 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.03 -0.00 0.02 0.18 0.21 -0.29 0.00 -0.00 -0.00 -0.04 0.02 -0.00 0.47 -0.04 -0.20 0.17 -0.31 0.22 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 -0.09 -0.27 -0.09 0.02 -0.04 -0.00 0.30 -0.23 0.07 0.08 0.08 -0.02 0.00 -0.01 0.00 -0.00 0.00 0.00 0.06 -0.05 -0.06 -0.00 0.00 -0.00 0.03 0.00 0.02 0.01 -0.00 -0.01 -0.12 -0.00 -0.01 -0.01 -0.02 0.03 -0.03 0.06 0.08 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.03 0.07 -0.06 -0.02 -0.01 0.01 0.16 -0.12 -0.20 -0.40 0.13 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.01 0.04 0.01 -0.02 -0.22 -0.27 0.35 0.00 -0.00 -0.00 -0.03 0.02 0.00 0.40 -0.05 -0.18 0.14 -0.25 0.19 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.02 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.02 -0.02 0.00 -0.00 0.00 -0.03 -0.00 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.03 -0.02 0.00 0.03 0.10 0.01 0.02 -0.04 -0.00 -0.09 0.07 -0.02 0.25 0.22 -0.04 -0.00 0.00 0.00 -0.07 0.13 0.19 -0.02 0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.03 0.01 -0.02 -0.01 -0.05 0.16 -0.07 0.00 0.00 -0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 -0.08 0.06 0.10 -0.06 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.06 -0.03 0.00 -0.02 -0.06 0.01 0.00 -0.00 -0.04 -0.05 0.05 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.09 -0.01 -0.03 0.03 -0.07 0.04 -0.03 -0.03 0.01 0.24 0.11 -0.31 0.30 0.37 0.19 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.03 0.00 -0.03 0.19 0.23 0.25 0.21 -0.29 0.29 -0.00 0.00 -0.00 0.03 0.00 0.01 0.01 -0.03 0.01 0.00 0.01 0.00 -0.07 -0.06 0.01 -0.01 -0.02 -0.01 0.04 -0.08 -0.01 0.02 -0.02 0.01 -0.13 -0.11 0.02 0.01 -0.01 -0.00 -0.02 0.05 0.07 0.07 -0.06 -0.08 0.00 -0.00 0.00 -0.02 -0.00 -0.01 -0.00 0.00 0.00 0.06 0.00 0.00 0.01 0.01 -0.02 0.01 -0.03 -0.04 0.00 -0.01 -0.00 -0.02 0.06 -0.03 -0.01 -0.00 0.01 0.04 0.09 -0.08 -0.05 -0.01 0.02 0.29 -0.21 -0.35 0.18 -0.06 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.01 0.11 0.13 -0.16 0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.24 0.01 0.09 -0.09 0.18 -0.10 -0.01 -0.01 0.00 0.07 0.03 -0.09 0.08 0.11 0.05 0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.05 0.06 0.07 0.06 -0.08 0.08 0.01 -0.00 0.00 -0.06 -0.01 -0.02 -0.01 0.04 -0.01 0.00 0.01 0.00 -0.07 -0.05 0.00 0.02 0.07 0.03 0.04 -0.09 -0.01 -0.09 0.07 -0.02 0.47 0.39 -0.07 -0.02 0.05 0.00 0.00 -0.00 -0.00 -0.11 0.09 0.13 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.10 -0.00 -0.01 0.00 -0.00 -0.00 -0.02 0.05 0.07 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.02 -0.06 -0.13 0.12 -0.01 -0.00 0.01 0.07 -0.05 -0.09 -0.21 0.08 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 0.02 0.01 -0.01 -0.14 -0.18 0.17 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.23 0.04 0.10 -0.08 0.16 -0.10 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.02 0.02 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 -0.02 0.00 -0.00 0.00 -0.02 -0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.15 -0.45 -0.11 0.00 -0.01 -0.00 0.50 -0.35 0.09 0.12 0.10 -0.02 -0.00 0.00 0.00 -0.02 0.06 0.09 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.03 0.07 -0.03 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.02 -0.02 -0.17 0.08 -0.03 0.05 0.19 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.03 0.03 -0.01 -0.23 -0.11 0.31 -0.31 -0.36 -0.21 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.04 0.22 0.26 0.26 0.20 -0.33 0.37 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.00 -0.00 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.03 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.03 -0.01 -0.02 -0.00 0.00 0.00 0.01 -0.00 0.00 0.01 0.02 -0.03 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.04 -0.08 0.02 0.01 0.01 0.03 -0.05 -0.05 -0.57 0.29 -0.15 0.15 0.65 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.04 0.02 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.10 0.03 -0.12 0.12 0.18 0.08 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.04 -0.04 -0.04 -0.03 0.05 -0.07 0.00 -0.00 0.00 -0.04 -0.00 -0.01 -0.01 0.03 -0.01 -0.00 -0.00 -0.00 0.05 0.04 0.00 0.00 0.00 0.00 -0.03 0.06 0.02 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.02 0.00 -0.00 -0.00 -0.00 0.36 -0.31 -0.44 0.00 -0.00 0.00 -0.02 -0.00 -0.02 0.01 -0.00 -0.00 -0.07 0.00 -0.01 0.00 0.01 -0.02 -0.02 0.04 0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.01 0.05 0.19 0.48 -0.41 0.01 0.00 -0.00 -0.06 0.04 0.06 -0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.02 -0.03 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.06 0.02 0.03 -0.02 0.03 -0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.05 0.01 0.01 0.01 -0.04 0.02 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.06 -0.17 -0.04 -0.01 0.01 0.00 0.19 -0.13 0.03 -0.08 -0.10 0.03 -0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.03 -0.00 0.00 -0.01 0.09 0.02 0.08 -0.05 0.02 0.02 0.69 -0.01 0.04 -0.02 -0.07 0.09 0.19 -0.39 -0.47 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.04 -0.03 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.15 0.05 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 -0.01 -0.10 -0.10 0.15 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.02 0.00 0.01 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.03 -0.00 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.02 -0.00 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.01 -0.00 0.00 0.00 0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.03 0.02 -0.05 0.54 0.07 0.42 0.01 -0.00 -0.01 -0.10 0.01 -0.02 -0.13 -0.41 0.49 -0.04 0.05 0.11 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.04 -0.01 0.00 -0.01 -0.00 0.00 0.08 0.08 0.04 0.11 -0.03 -0.02 0.00 0.00 -0.00 -0.01 -0.04 0.02 -0.01 0.01 0.05 -0.00 -0.00 0.00 0.02 0.03 -0.04 -0.03 0.04 -0.05 0.00 0.00 -0.00 -0.06 -0.01 0.00 -0.00 0.03 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.10 0.01 0.03 0.02 -0.07 0.04 -0.00 -0.00 -0.00 0.02 0.01 -0.00 0.00 0.00 0.00 -0.01 0.03 0.00 -0.01 0.01 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.01 0.02 0.00 -0.00 0.01 -0.09 -0.02 -0.07 -0.00 0.00 0.00 0.03 -0.00 0.01 0.01 0.09 -0.08 0.01 -0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.02 -0.01 0.00 0.00 0.06 -0.04 -0.05 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.08 0.05 0.07 0.08 -0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.03 0.01 -0.01 0.01 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.04 -0.04 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.04 -0.03 -0.01 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.05 0.02 -0.03 0.69 0.08 0.21 0.12 -0.51 0.32 -0.00 -0.01 -0.00 0.07 0.06 -0.00 0.00 0.01 0.00 -0.05 0.11 -0.00 -0.01 0.00 -0.00 0.07 0.06 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.04 -0.04 -0.05 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.13 -0.05 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 0.00 -0.03 -0.02 -0.02 0.55 0.35 0.39 0.35 -0.30 -0.01 0.00 -0.00 -0.00 0.02 -0.00 0.00 -0.04 -0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.21 0.34 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.11 -0.02 -0.06 -0.02 0.08 -0.07 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 0.02 -0.02 -0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.03 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.02 0.02 -0.17 -0.12 0.21 0.63 0.04 -0.12 0.00 0.01 0.00 -0.08 -0.07 0.02 0.03 0.02 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.18 -0.40 -0.54 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.04 -0.00 0.00 -0.00 0.03 -0.07 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.03 0.04 -0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.05 -0.00 -0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.06 -0.05 -0.03 -0.59 0.70 0.20 0.05 0.07 0.21 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.20 -0.08 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.01 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 -0.04 -0.05 0.02 0.01 0.00 0.13 0.26 0.63 0.01 -0.00 0.00 0.01 -0.01 -0.04 0.01 0.05 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 0.64 0.31 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.06 0.03 0.04 0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 0.03 -0.22 0.24 0.08 -0.14 -0.28 -0.59 0.00 -0.00 0.00 0.01 -0.01 -0.03 0.00 0.04 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.60 0.26 0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.05 -0.03 -0.03 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.03 0.02 -0.00 -0.03 0.01 0.00 0.00 -0.00 -0.03 -0.05 0.04 0.00 -0.00 -0.01 -0.00 0.07 0.09 -0.00 0.00 -0.00 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.03 0.08 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.02 0.01 0.00 0.01 -0.23 -0.03 -0.16 0.11 -0.00 -0.08 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.05 0.03 0.06 0.83 -0.42 0.01 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.03 -0.04 -0.02 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.02 -0.04 0.04 -0.00 0.00 0.00 0.00 -0.05 -0.06 -0.06 -0.02 -0.03 0.05 0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.04 0.03 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.03 -0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 0.22 -0.12 0.05 -0.00 -0.00 0.00 0.01 -0.02 0.02 -0.06 0.30 -0.26 -0.02 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 0.01 0.04 0.01 -0.08 0.00 0.00 0.00 -0.04 -0.00 -0.03 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.07 0.01 -0.02 -0.00 -0.00 0.00 0.46 0.67 0.25 -0.03 0.05 0.06 -0.00 -0.00 -0.00 -0.01 0.05 -0.03 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.08 -0.13 0.11 0.01 -0.00 0.00 0.00 0.04 0.05 -0.01 -0.00 -0.01 -0.14 -0.03 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.18 0.04 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.02 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.04 -0.04 -0.00 -0.00 0.00 0.03 0.01 -0.05 -0.03 -0.04 -0.06 -0.40 -0.08 0.81 -0.00 -0.00 -0.00 0.03 0.00 0.02 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.03 0.02 0.09 0.17 0.10 0.00 0.00 -0.00 -0.00 -0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.04 0.06 0.02 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 -0.03 0.03 0.33 0.54 -0.48 -0.01 0.02 0.02 0.01 -0.29 -0.36 -0.00 -0.01 0.02 0.13 0.03 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.03 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.07 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.04 0.03 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.01 -0.01 -0.09 -0.02 0.18 0.01 0.00 0.01 -0.19 -0.02 -0.14 0.07 -0.01 -0.06 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.03 0.05 0.03 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 0.01 -0.00 0.00 0.00 0.01 0.01 0.00 -0.00 0.01 -0.01 -0.00 0.02 -0.01 0.00 -0.01 0.02 0.13 0.21 -0.19 0.00 -0.01 -0.01 -0.01 0.18 0.22 -0.18 -0.07 -0.09 -0.02 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.07 -0.10 -0.07 0.01 -0.01 -0.01 -0.01 -0.02 -0.00 -0.00 -0.02 0.02 -0.00 0.00 -0.00 0.02 -0.03 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.01 0.00 -0.27 0.15 -0.07 0.00 0.00 -0.00 0.01 -0.03 0.03 -0.11 0.52 -0.44 -0.05 -0.02 0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.22 0.02 0.16 -0.05 0.00 0.04 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.08 -0.04 -0.04 -0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.11 -0.15 -0.06 -0.08 0.13 0.15 -0.01 -0.02 -0.01 -0.01 0.03 -0.02 0.01 0.06 -0.03 -0.02 -0.02 0.01 0.15 0.24 -0.22 -0.00 -0.02 -0.02 -0.01 0.28 0.35 0.08 0.03 0.05 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.01 0.02 0.01 -0.01 0.01 0.01 0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.01 0.01 -0.00 0.00 -0.15 0.09 -0.04 0.00 0.00 -0.00 -0.01 0.02 -0.02 0.07 -0.33 0.28 0.03 0.01 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.02 -0.02 -0.00 -0.02 0.37 0.04 0.26 -0.10 0.01 0.08 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.10 -0.05 0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 0.21 0.30 0.11 0.07 -0.12 -0.13 0.01 0.01 0.00 0.04 -0.19 0.15 0.01 0.08 -0.04 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.11 -0.14 -0.07 -0.02 -0.03 0.26 0.04 0.08 -0.00 0.01 -0.01 0.01 -0.00 -0.03 -0.00 0.00 0.01 0.07 -0.10 -0.07 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.03 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.02 -0.01 -0.01 0.03 0.04 0.00 -0.26 0.05 -0.03 0.02 -0.01 0.49 -0.28 0.13 0.02 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.03 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.05 -0.03 -0.00 -0.02 0.43 0.04 0.30 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 -0.05 -0.11 -0.06 0.00 -0.01 0.01 0.01 0.17 -0.09 -0.02 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.00 0.00 -0.03 -0.01 0.00 -0.10 -0.14 -0.05 0.03 -0.05 -0.06 0.00 0.00 0.00 -0.13 0.58 -0.45 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.03 -0.04 -0.09 -0.03 -0.05 0.11 0.02 0.03 0.01 -0.04 0.02 -0.02 0.01 0.08 -0.00 0.00 0.00 0.02 -0.03 -0.02 -0.00 0.00 0.00 0.01 0.01 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.02 -0.05 -0.08 -0.00 0.06 -0.01 -0.01 0.01 -0.00 0.19 -0.11 0.05 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.03 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 0.01 0.06 0.01 -0.12 -0.00 -0.00 -0.01 0.09 0.01 0.06 -0.05 -0.00 0.04 -0.01 -0.02 -0.02 0.01 -0.04 0.01 0.21 0.41 0.24 -0.00 -0.01 0.00 0.00 0.07 -0.04 0.04 0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.02 -0.00 0.01 -0.00 0.00 0.06 0.03 -0.00 -0.04 -0.06 -0.02 0.04 -0.07 -0.08 -0.00 0.00 -0.00 -0.02 0.08 -0.06 -0.01 -0.05 0.02 -0.03 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.52 0.20 0.27 0.07 0.01 0.02 0.00 -0.01 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.01 -0.01 -0.01 0.02 -0.02 -0.03 -0.04 -0.06 -0.02 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.02 0.03 0.00 0.00 0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.05 0.01 -0.00 0.00 -0.00 0.07 -0.04 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.05 0.04 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.00 -0.00 -0.00 0.09 0.01 0.06 -0.02 0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.03 0.06 0.03 0.01 0.00 0.00 0.01 0.05 -0.02 -0.20 -0.08 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.27 0.43 0.50 -0.00 -0.00 -0.00 0.03 -0.12 0.09 0.01 0.05 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.02 0.01 -0.18 -0.22 0.04 0.01 0.02 -0.21 -0.03 -0.06 -0.00 0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.03 -0.05 -0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.05 0.02 0.02 -0.07 -0.09 -0.01 0.81 -0.16 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.06 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 -0.06 -0.01 0.11 -0.02 -0.00 -0.01 0.25 0.02 0.17 0.04 -0.00 -0.04 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.03 0.07 0.04 0.00 -0.01 0.00 0.01 0.10 -0.05 -0.04 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.03 -0.01 0.00 0.01 0.01 0.01 -0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.05 -0.04 -0.01 -0.06 0.03 0.01 -0.00 0.01 0.09 0.13 -0.12 -0.01 -0.02 -0.03 -0.01 0.31 0.38 -0.19 -0.07 -0.09 0.11 0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 0.06 0.04 0.00 -0.01 -0.01 -0.01 -0.02 -0.00 -0.00 0.03 -0.03 0.00 0.00 0.00 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.02 -0.05 -0.07 -0.00 0.34 -0.07 -0.03 0.01 -0.01 0.43 -0.25 0.11 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.06 0.05 -0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.07 -0.01 0.15 0.02 0.00 0.01 -0.24 -0.02 -0.16 -0.09 0.01 0.08 0.01 0.01 0.01 -0.00 0.02 -0.01 -0.10 -0.19 -0.11 0.00 0.01 -0.00 -0.00 -0.09 0.05 -0.04 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.06 -0.09 -0.03 -0.07 0.11 0.12 0.00 0.00 0.00 0.09 -0.39 0.31 -0.00 -0.02 0.01 0.01 0.00 0.01 0.02 0.03 -0.02 -0.01 -0.01 -0.01 -0.01 0.14 0.17 -0.13 -0.05 -0.07 0.09 0.01 0.02 -0.01 0.03 -0.02 0.01 0.00 -0.04 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.04 0.08 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.07 -0.04 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.05 0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.01 0.06 0.01 -0.12 -0.01 0.00 0.01 -0.07 -0.00 -0.04 0.15 -0.00 -0.11 -0.02 -0.03 -0.02 0.01 -0.07 0.02 0.29 0.59 0.33 0.00 0.01 -0.00 -0.00 -0.09 0.04 -0.07 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.04 -0.02 0.00 -0.00 -0.01 -0.00 -0.04 0.06 0.07 0.00 0.00 0.00 0.02 -0.08 0.06 0.00 0.02 -0.01 -0.04 -0.02 -0.02 0.02 0.04 -0.05 -0.01 -0.01 -0.01 -0.01 0.13 0.16 0.55 0.20 0.29 0.10 0.01 0.03 -0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.03 -0.04 -0.03 -0.01 0.01 0.02 0.03 0.04 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.02 0.02 0.00 -0.00 -0.01 -0.02 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.11 -0.02 -0.01 0.00 -0.00 0.13 -0.07 0.03 -0.01 -0.00 0.00 0.00 -0.02 0.01 -0.05 0.25 -0.22 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.03 0.01 0.00 0.01 -0.11 -0.01 -0.07 0.02 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.03 0.06 0.04 -0.02 -0.00 -0.00 -0.01 -0.06 0.03 0.33 0.12 0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.03 0.02 -0.00 -0.05 -0.06 -0.03 0.16 -0.26 -0.30 -0.00 -0.00 -0.00 0.00 -0.02 0.01 -0.02 -0.13 0.06 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.12 -0.04 -0.06 -0.05 -0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.02 0.01 0.01 -0.01 -0.02 -0.00 -0.02 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.04 0.00 -0.00 -0.01 -0.02 0.05 0.10 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.08 0.07 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.08 0.01 0.06 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 -0.02 -0.01 -0.02 0.02 -0.01 0.81 0.30 0.12 -0.01 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.11 0.05 -0.01 0.01 0.01 0.00 -0.13 0.23 0.25 -0.00 -0.00 -0.00 0.01 -0.03 0.02 -0.00 -0.02 0.01 0.01 0.01 -0.01 -0.08 -0.13 0.12 -0.05 -0.01 -0.01 -0.02 -0.04 -0.05 -0.04 -0.01 -0.03 0.80 0.14 0.25 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.03 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.03 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.04 -0.12 -0.20 -0.00 0.17 -0.03 0.02 -0.01 0.00 -0.28 0.16 -0.07 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 -0.06 -0.01 0.13 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.05 0.02 0.01 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.03 -0.01 0.00 0.02 0.03 0.01 -0.01 0.02 0.02 -0.00 -0.00 -0.00 -0.02 0.07 -0.06 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.02 -0.02 0.02 -0.01 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 0.00 -0.00 0.18 0.03 0.06 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.02 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.04 -0.05 -0.17 0.44 0.80 0.00 0.17 -0.05 0.00 -0.00 0.00 -0.05 0.03 -0.01 0.03 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.03 -0.00 0.06 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.07 0.00 0.05 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.00 0.02 -0.01 -0.10 -0.04 -0.02 -0.01 -0.01 0.00 -0.03 0.04 0.01 -0.00 0.00 -0.00 0.14 0.06 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.01 0.00 0.01 -0.05 0.04 -0.02 -0.22 0.09 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.04 -0.06 0.03 0.01 0.02 -0.05 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.03 -0.04 -0.44 0.62 0.45 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.03 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.02 0.09 -0.08 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.01 -0.00 -0.02 0.14 0.01 0.08 -0.23 0.01 0.16 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.02 0.05 0.03 0.00 -0.00 0.00 0.00 0.05 -0.02 -0.03 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.02 -0.01 0.00 -0.07 -0.09 -0.03 0.02 -0.04 -0.04 0.00 0.00 0.00 -0.03 0.14 -0.11 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.08 0.09 0.01 0.00 0.00 0.03 0.00 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.14 0.20 0.15 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.03 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.02 -0.05 0.00 0.03 0.12 0.01 0.10 0.72 -0.02 -0.53 0.00 0.01 0.00 -0.00 0.02 -0.01 -0.06 -0.11 -0.06 0.00 0.01 -0.00 -0.00 -0.08 0.04 -0.03 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 0.04 0.02 -0.00 -0.02 -0.03 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.12 0.83 -0.45 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 0.02 -0.12 0.15 0.14 0.00 -0.00 -0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.07 -0.01 -0.04 -0.05 0.00 0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.10 0.03 0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 -0.00 -0.02 -0.02 -0.01 -0.04 0.07 0.09 -0.00 -0.00 -0.00 0.02 -0.08 0.07 -0.00 -0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.03 -0.00 0.01 0.01 0.03 -0.08 -0.14 -0.00 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.04 -0.02 -0.11 -0.05 -0.02 -0.05 -0.03 0.00 -0.13 0.13 0.02 0.00 -0.00 -0.00 0.88 0.35 -0.06 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.09 -0.11 -0.01 -0.03 -0.10 0.12 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.01 0.03 -0.03 0.04 -0.02 0.74 0.10 -0.50 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.34 0.12 -0.08 0.00 0.00 -0.00 -0.01 -0.02 -0.01 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.05 0.05 0.16 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.01 0.01 0.01 -0.09 -0.13 -0.12 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.05 0.03 -0.30 0.78 -0.47 0.04 0.04 0.05 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.03 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.03 0.04 0.01 -0.17 -0.56 0.64 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.04 -0.04 0.07 -0.02 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 -0.02 0.01 -0.25 -0.03 0.17 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.34 0.12 -0.08 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.05 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 0.00 -0.05 -0.06 -0.01 -0.09 -0.29 0.33 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.02 0.03 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.03 -0.02 0.21 0.03 -0.14 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.78 -0.27 0.18 0.00 0.00 -0.00 0.02 0.06 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.01 0.03 0.14 -0.13 -0.47 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.01 -0.12 -0.17 -0.16 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.02 0.06 -0.04 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.04 -0.03 -0.01 -0.50 0.61 0.09 0.00 -0.00 0.00 -0.13 -0.07 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.04 -0.04 0.42 0.60 0.58 -0.04 -0.02 0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.07 0.17 -0.10 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.15 0.19 0.03 0.00 -0.00 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.07 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.05 -0.23 0.22 0.77 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.04 -0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.00 -0.01 -0.00 0.01 -0.00 0.05 -0.12 0.07 -0.01 -0.02 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.00 -0.32 0.39 0.06 0.00 -0.00 0.00 -0.07 -0.04 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.05 -0.01 0.61 0.77 0.08 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.13 0.02 -0.09 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.03 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 0.04 0.06 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 1 298.150 1.00000 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 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 1 15.99491 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 271.16630 5265.20374 8070.45536 8881.19174 0.99998 0.00247 -0.00534 -0.00245 0.99999 0.00278 0.00535 -0.00277 0.99998 asymmetric 1 0.01645 0.01073 0.00975 0.34277 0.22362 0.20321 1003868.7 40.08 44.03 61.71 65.99 71.01 72.09 83.92 85.59 94.18 97.15 105.20 115.08 121.90 135.56 144.25 165.61 200.92 210.42 234.76 243.37 252.61 263.81 269.85 276.05 283.35 298.91 309.03 320.11 327.08 334.62 335.84 341.85 343.61 358.06 371.42 377.40 388.46 394.14 396.85 408.01 414.63 421.66 434.13 444.37 459.58 461.06 492.59 511.78 546.81 598.45 622.69 642.74 695.56 699.67 738.46 742.81 761.91 787.74 840.84 877.06 886.46 891.15 931.59 943.14 971.65 988.65 1006.16 1013.30 1036.61 1044.34 1058.55 1084.22 1087.05 1114.23 1129.73 1140.25 1177.32 1188.78 1210.67 1226.68 1240.15 1367.06 1400.66 1529.43 1981.38 2264.48 2285.00 2303.74 2308.75 2316.11 2322.09 2323.13 2341.76 2342.17 2363.22 2380.57 2390.07 2399.71 2412.22 2495.86 2540.16 3366.19 3662.54 3950.15 4710.29 4730.50 4745.38 4769.63 4821.36 4842.94 4892.18 4895.00 4900.81 4923.05 4951.85 4960.76 4967.18 5010.50 5031.54 5053.40 5070.29 5097.92 5159.68 5208.42 5505.50 5506.12 5507.42 5509.74 5510.45 5510.99 5512.81 5514.11 0.382353 0.419174 0.420118 0.314938 -1147.292391 -1147.255571 -1147.254626 -1147.359807 263.036 127.112 221.371 0.000 0.000 0.000 0.889 2.981 42.692 0.889 2.981 34.289 261.258 121.150 144.391 1 0.593 1.984 5.977 2 0.594 1.984 5.790 3 0.595 1.980 5.121 4 0.595 1.979 4.988 5 0.595 1.978 4.843 6 0.595 1.978 4.813 7 0.596 1.974 4.513 8 0.597 1.974 4.474 9 0.597 1.971 4.286 10 0.598 1.970 4.224 11 0.599 1.967 4.068 12 0.600 1.963 3.891 13 0.601 1.960 3.778 14 0.603 1.953 3.571 15 0.604 1.949 3.449 16 0.608 1.937 3.181 17 0.615 1.914 2.809 18 0.617 1.907 2.720 19 0.623 1.888 2.513 20 0.625 1.880 2.445 21 0.628 1.872 2.375 22 0.631 1.862 2.294 23 0.632 1.857 2.252 24 0.634 1.851 2.210 25 0.636 1.844 2.162 26 0.641 1.829 2.063 27 0.645 1.818 2.003 28 0.648 1.807 1.939 29 0.651 1.799 1.900 30 0.653 1.791 1.859 31 0.654 1.790 1.853 32 0.656 1.783 1.821 33 0.657 1.781 1.812 34 0.662 1.765 1.739 35 0.667 1.749 1.674 36 0.670 1.742 1.646 37 0.674 1.728 1.596 38 0.676 1.721 1.571 39 0.677 1.718 1.559 40 0.682 1.704 1.512 41 0.685 1.696 1.485 42 0.688 1.687 1.456 43 0.694 1.670 1.407 44 0.698 1.657 1.368 45 0.705 1.636 1.313 46 0.706 1.634 1.308 47 0.721 1.591 1.201 48 0.731 1.564 1.141 49 0.750 1.513 1.039 50 0.779 1.436 0.906 51 0.794 1.399 0.850 52 0.806 1.368 0.806 53 0.840 1.287 0.701 54 0.842 1.280 0.693 55 0.868 1.221 0.626 56 0.871 1.214 0.619 57 0.885 1.185 0.588 58 0.903 1.145 0.549 59 0.941 1.065 0.477 60 0.969 1.012 0.433 61 0.976 0.998 0.423 62 0.979 0.991 0.418 0.102106e+32 31.009051 71.400978 0.836576e+16 15.922505 36.662924 0.100000e+01 0.000000 0.000000 0.175512e+09 8.244307 18.983219 0.695405e+07 6.842238 15.754835 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6492 -2.0855 -5.0293 5.6888 -42.8463 -62.6278 -103.3184 4.3260 -15.6724 -1.3585 26.7512 6.9697 -33.7209 4.3260 -15.6724 -1.3585 -200.7211 -9.2464 -51.9550 25.8350 -45.0137 -21.1044 58.7509 18.0539 -52.7296 57.8628 -2802.1516 -1504.0788 -1569.4045 -106.7375 -149.1655 115.7500 -67.3090 -251.3761 32.4691 -505.7857 -772.0237 -528.1907 37.9223 68.7136 56.6505 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1147.6747445 6.819E-9 1.596E-5 0.3823534 0.419174 -1147.2555705 -1147.2546263 -1147.3598069 -21.009571,18.7342494,2.2753215,13.2446605,7.9184344,-5.9761037 C01 [X(H31O15)] -2.2225543 0.2598963 -0.0455661 -1.1109018 -0.0303327 -0.0855049 -0.0195869 -1.0223104 -0.1574693 -0.1077957 -0.1769774 -0.9715311 0.4371465 -0.0764505 -0.2262547 -0.0732261 0.545698 0.2731429 -0.2003558 0.2617322 0.7681554 0.4150197 0.0053331 -0.0339021 -0.0179673 0.4908379 0.1698988 -0.0610266 0.2140269 0.668265 -0.927473 -0.11329 -0.032849 -0.1071676 -1.2654732 0.1008707 -0.0546519 0.1189726 -1.3253248 0.3655756 -0.0557078 0.0163678 -0.0841744 0.9515494 0.3143736 -0.0002617 0.2889693 0.5475187 -1.197539 -0.0802099 0.0637216 -0.0530753 -1.1696225 -0.0040142 0.0427506 0.0049918 -1.1463266 0.9364811 -0.158804 0.2747409 -0.1262755 0.3694636 -0.0192166 0.242061 -0.0259779 0.4900267 0.8037711 0.285446 -0.0814594 0.3147813 0.5882424 -0.0920168 -0.0519777 -0.0588754 0.3886512 0.6149446 0.3077192 -0.1792451 0.2472294 0.6676624 -0.1455469 -0.1325016 -0.1162358 0.4444795 -0.9349107 -0.1167831 0.0525024 -0.1020722 -1.0676405 -0.1074513 0.0686367 -0.1180326 -0.9936149 0.3751002 0.0312581 -0.0248759 0.030548 0.3932869 0.0049571 -0.0710333 0.0476574 0.3382363 -1.0586093 -0.1351821 -0.0076634 -0.1465374 -0.9647967 0.0871856 -0.0056099 0.0547438 -1.1005933 0.5541619 -0.1172469 0.1797171 -0.1050725 0.4672164 -0.167141 0.2022732 -0.209055 0.6496929 -1.0266482 0.0157657 -0.0300153 0.0495974 -0.8572609 0.052859 -0.0131364 0.049577 -1.1085285 0.4061309 0.0006452 -0.0127717 -0.0521676 0.2800012 -0.0224406 -0.0090329 0.020995 0.4096768 0.4159617 -0.0041648 0.0226125 0.0184339 0.2786412 -0.0528175 0.026114 0.0050741 0.3990752 -1.3274134 -0.0849506 -0.0580967 -0.0708795 -1.2959748 0.3564772 -0.0822363 0.328252 -1.1506697 0.3697135 -0.0904836 0.1208781 -0.0834311 0.6557927 -0.5385187 0.1072727 -0.5556455 1.4976969 1.562017 -0.2972244 0.0144944 -0.2871139 0.4274486 0.0244724 0.0324056 0.0177744 0.3865649 -1.0391029 -0.1804309 -0.1583392 -0.2030648 -1.259749 0.0329378 -0.1647862 0.0033243 -1.052439 0.7983383 -0.1207159 0.1574163 -0.101229 0.4243031 -0.0893515 0.192242 -0.1107844 0.4433533 0.4145748 0.091818 0.1583577 0.0680126 0.4511596 0.1778186 0.1296517 0.2122398 0.9263403 -1.0673456 -0.1854446 -0.0286792 -0.1934549 -0.7382015 0.098418 -0.0393904 0.0608619 -1.0924179 0.4665323 0.0743715 -0.166596 0.0561803 0.4079203 -0.2256295 -0.1648779 -0.2453636 0.9239234 0.5923111 0.4826108 -0.0720864 0.4695222 1.4319201 -0.0834151 -0.0576731 -0.0603151 0.3729617 -1.1657842 -0.0023934 -0.0086376 -0.0121553 -0.8542936 -0.1257262 -0.0268072 -0.1499708 -1.0581561 0.4666761 -0.0934263 -0.1682275 -0.1032721 0.5133525 0.3225037 -0.159988 0.2992916 0.8532334 0.4122007 -0.0139778 0.0161313 0.0006163 0.3444857 0.022422 0.0092906 0.0763992 0.3511156 -0.9574516 0.1185908 0.0644554 0.1543305 -1.0823091 0.0274603 0.081827 0.0148553 -1.0853509 0.360332 -0.013898 -0.0147354 -0.0764899 0.3287287 -0.0370515 -0.0287199 -0.0209042 0.4019255 0.6705145 -0.4293307 -0.0526076 -0.3922061 0.8028002 0.0185587 -0.0488384 0.01377 0.4062404 -1.0830682 -0.1726895 -0.0405232 -0.1656235 -1.2071957 0.0513661 -0.0221395 0.0355106 -1.222289 0.69474 0.3504442 -0.1572117 0.3686887 0.6427379 -0.1282412 -0.1596575 -0.124319 0.4816608 0.3071939 0.0517534 -0.0019091 0.0326489 0.855535 -0.1973979 0.0031779 -0.2048878 0.5045234 -1.0070985 0.0880474 -0.2251328 0.0895433 -1.0783881 -0.0516708 -0.1988052 -0.049923 -0.7866618 0.3299487 0.012211 0.0818117 -0.0066657 0.4364389 -0.0062103 0.0273784 -0.0157332 0.3325679 0.7483371 0.1672753 0.2839947 0.166396 0.4722958 0.0930041 0.3151553 0.0981655 0.5445703 -1.3327607 -0.0352541 0.0240196 0.0065846 -1.2204742 -0.0681374 0.0322246 -0.1069995 -1.0450881 0.3589405 -0.0279416 0.0201369 -0.0433396 0.5809441 0.3670906 -0.0195463 0.3319077 0.9470687 0.5827295 0.2581024 -0.0923126 0.2628867 0.7354374 -0.1546548 -0.0475316 -0.0892305 0.4147682 -0.9866201 0.0991798 0.1252704 0.0984089 -0.965203 0.0091364 0.0908637 -0.0216855 -0.8543616 0.39439 -0.0072463 -0.0584882 -0.0291901 0.3991752 -0.041751 -0.0356562 0.0019828 0.3324333 0.3996379 -0.0097479 -0.0430185 -0.0215047 0.400673 0.0094957 0.0025643 0.0453158 0.2921469 0.4264141 0.0835452 -0.0811102 0.0858501 0.689494 -0.1396454 -0.0864878 -0.1520439 0.397684 0.8500423 0.3157966 0.2012425 0.322358 0.6234552 0.1777586 0.1777503 0.1552604 0.4035843 0.6928496 -0.1865865 0.2643824 -0.1656738 0.3921957 -0.1366928 0.2668857 -0.1486913 0.6752125 164.8495816|4.1557365|167.0398871|2.0510777|-0.91833|165.9317604 -0.000024685 0.000033735 -0.000063483 0.000009766 0.000002779 0.000020126 0.000000626 -0.000006019 -0.000017243 -0.000004786 0.000001237 0.000034979 -0.000008306 -0.000024081 -0.000022692 0.000015982 0.000019204 0.000038358 -0.000020767 -0.000011660 -0.000015171 0.000017407 0.000018099 -0.000026158 -0.000005512 0.000002670 0.000001428 0.000015770 -0.000001988 -0.000013349 0.000012519 0.000007323 0.000007836 -0.000012594 0.000015430 -0.000002964 -0.000004444 -0.000015377 0.000007098 -0.000014125 -0.000007064 0.000014692 0.000001107 0.000014758 -0.000021850 -0.000000937 -0.000005735 0.000003416 -0.000018797 -0.000014322 -0.000007478 -0.000006821 0.000004011 -0.000007767 0.000018525 -0.000002736 0.000001863 0.000037547 0.000004173 -0.000046795 -0.000004034 -0.000000183 0.000060048 0.000009901 -0.000000540 0.000026120 -0.000026155 -0.000008848 -0.000003416 -0.000007393 0.000000640 0.000001140 0.000007032 0.000013359 0.000015683 -0.000023917 0.000001639 0.000014171 -0.000002174 -0.000002532 0.000018109 -0.000019183 -0.000000388 -0.000023559 0.000018448 -0.000014256 0.000000429 0.000002566 -0.000009797 0.000001672 -0.000025890 0.000008727 0.000016632 -0.000013998 -0.000010949 0.000001472 0.000009622 0.000009731 0.000002185 0.000015067 0.000002708 0.000012684 0.000020473 -0.000017457 0.000016272 0.000003711 0.000003403 0.000007296 -0.000001195 -0.000001980 0.000000208 -0.000011922 0.000011372 0.000002886 0.000009867 -0.000004779 -0.000021235 0.000009542 0.000009760 -0.000019322 -0.000004170 0.000007257 -0.000005226 0.000022341 -0.000002374 -0.000006631 -0.000010224 -0.000008523 0.000001570 -0.000001826 0.000000714 -0.000009059 0.000009258 -0.000018069 0.000015825 0.000006776 -0.000003069 -0.000010798 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5455,-2.2879,2.8949;-.7498,2.9786,-1.6466;-3.1126,-1.3607,.3519;1.7099,-2.1933,.1797;1.6031,-1.3754,.7243;1.2899,.1511,1.5055;.4291,.4141,1.1043;.8914,-2.7145,.3419;1.9304,.8248,1.1917;-1.0157,3.3339,-.7688;-1.7496,3.9389,-.9334;-3.1452,-.7935,1.1462;-2.6477,-1.3011,1.8198;-2.5799,-2.4805,-1.0937;-3.1621,-3.137,-1.4953;.308,-.2315,4.5215;1.4396,-1.1912,-2.131;1.5862,-1.6298,-1.2003;.4418,-.9551,-2.1687;2.4362,1.1705,-2.247;1.6165,1.6178,-2.5445;2.6164,1.5194,-1.345;.5873,-.9231,3.909;.9076,-.448,3.1086;1.9207,-.2847,-2.1436;-.683,-3.5213,.6107;-.991,-3.1557,1.474;-.6023,-4.4746,.7418;2.8533,2.0987,.3209;3.7568,2.3241,.5755;2.3246,2.9297,.4103;-1.0688,.7912,.3059;-1.8852,.378,.6696;-1.2522,1.726,.0833;1.2525,4.2933,.4763;1.0216,4.4773,1.3953;.415,3.9985,.0539;-1.014,-.4554,-2.1047;-1.0322,.0217,-1.2364;-1.6186,-1.2154,-1.9615;-.1035,2.0632,-3.0367;-.2485,2.4216,-3.9215;-1.9379,-2.8333,3.5879;-.5546,1.1991,-3.0156;-.7961,-1.8007,3.3176;-1.9298,-2.9827,-.5523; Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5455,-2.2879,2.8949;-.7498,2.9786,-1.6466;-3.1126,-1.3607,.3519;1.7099,-2.1933,.1797;1.6031,-1.3754,.7243;1.2899,.1511,1.5055;.4291,.4141,1.1043;.8914,-2.7145,.3419;1.9304,.8248,1.1917;-1.0157,3.3339,-.7688;-1.7496,3.9389,-.9334;-3.1452,-.7935,1.1462;-2.6477,-1.3011,1.8198;-2.5799,-2.4805,-1.0937;-3.1621,-3.137,-1.4953;.308,-.2315,4.5215;1.4396,-1.1912,-2.131;1.5862,-1.6298,-1.2003;.4418,-.9551,-2.1687;2.4362,1.1705,-2.247;1.6165,1.6178,-2.5445;2.6164,1.5194,-1.345;.5873,-.9231,3.909;.9076,-.448,3.1086;1.9207,-.2847,-2.1436;-.683,-3.5213,.6107;-.991,-3.1557,1.474;-.6023,-4.4746,.7418;2.8533,2.0987,.3209;3.7568,2.3241,.5755;2.3246,2.9297,.4103;-1.0688,.7912,.3059;-1.8852,.378,.6696;-1.2522,1.726,.0833;1.2525,4.2933,.4763;1.0216,4.4773,1.3953;.415,3.9985,.0539;-1.014,-.4554,-2.1047;-1.0322,.0217,-1.2364;-1.6186,-1.2154,-1.9615;-.1035,2.0632,-3.0367;-.2485,2.4216,-3.9215;-1.9379,-2.8333,3.5879;-.5546,1.1991,-3.0156;-.7961,-1.8007,3.3176;-1.9298,-2.9827,-.5523; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF18/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2OH3O CONF18 water Redundant internal coordinates found in file. (old form). 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 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1476.0928386766 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0498904034 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.999649 0.000000 3.127680 5.329802 0.000000 4.240150 6.011194 4.896831 0.000000 3.931667 5.487769 4.730424 0.988397 0.000000 3.989872 4.700127 4.795698 2.725901 1.743203 0.000000 3.795547 3.941379 4.032357 3.048580 2.173736 0.985432 0.000000 3.554996 6.249764 4.226648 0.983804 1.563912 3.118400 3.253138 0.000000 4.967089 4.458572 5.560036 3.190950 2.273069 0.981091 1.558921 3.785309 0.000000 6.731172 0.983605 5.262385 6.235296 5.591599 4.540789 3.757884 6.438494 4.338101 0.000000 7.312427 1.558973 5.621080 7.128215 6.498573 5.434563 4.617764 7.271142 5.268431 0.965237 0.000000 2.801898 5.269359 0.976567 5.144455 4.802434 4.548835 3.773041 4.542151 5.327570 5.023665 5.354271 0.000000 1.828842 5.825254 1.540898 4.740731 4.390354 4.208636 3.594510 4.087413 5.086558 5.554032 5.987021 0.979254 0.000000 4.125052 5.784221 1.904553 4.484004 4.692998 5.353228 4.718512 3.763748 6.040839 6.029922 6.474931 2.860502 3.143880 0.000000 4.754848 6.575916 2.563167 5.237556 5.544097 6.295797 5.680242 4.470417 6.989276 6.856200 7.237404 3.531264 3.824300 0.964981 0.000000 3.210926 7.033464 5.510094 4.966448 4.171912 3.194843 3.479745 4.896367 3.851685 6.515514 7.168139 4.861418 4.144798 6.702871 7.528987 0.000000 5.947570 4.734493 5.188046 2.533124 2.865948 3.879240 3.750391 2.955775 3.917415 5.325479 6.158187 5.649625 5.685668 4.346817 5.036404 6.816002 0.000000 5.197250 5.185894 4.955832 1.495728 1.941402 3.252786 3.290505 2.009453 3.444621 5.620891 6.496865 5.347091 5.211031 4.253439 4.990475 6.027279 1.039294 0.000000 5.600479 4.143282 4.376203 2.942095 3.145586 3.929706 3.547864 3.098501 4.083712 4.741284 5.502708 4.886763 5.056894 3.551480 4.266327 6.730526 1.026040 1.643965 0.000000 7.365697 3.712246 6.629506 4.210848 4.000525 4.053896 3.978914 4.917508 3.492873 4.333759 5.187570 6.820752 6.963708 6.310419 7.103516 7.232385 2.565951 3.107949 2.915831 0.000000 7.405368 2.873584 6.294813 4.685523 4.432203 4.319706 4.021487 5.256018 3.832309 3.609244 4.394741 6.489110 6.763848 6.042410 6.822260 7.420245 2.844734 3.514865 2.853252 0.980071 0.000000 7.056495 3.681249 6.632952 4.114727 3.699874 3.428859 3.464838 4.873150 2.718111 4.100804 5.008500 6.689647 6.758827 6.562353 7.422639 6.542974 3.057815 3.316584 3.395714 0.983780 1.564664 0.000000 2.727655 6.919289 5.151124 4.096542 3.373271 2.724808 3.111179 4.003204 3.498963 6.524887 7.249117 4.645657 3.869525 6.122432 6.940211 0.965132 6.105780 5.253791 6.079519 6.760016 7.011616 6.139044 0.000000 3.073779 6.091094 4.959232 3.502634 2.651209 1.753655 2.233702 3.576522 2.518131 5.747776 6.530250 4.516128 3.876659 5.826896 6.707356 1.550035 5.318777 4.519276 5.322020 5.799919 6.060346 5.160045 0.984289 0.000000 6.435402 4.245912 5.720107 3.014153 3.084741 3.728772 3.641724 3.625137 3.515066 4.858688 5.724898 6.061761 6.132862 5.116629 5.864364 6.857669 1.026378 1.676626 1.624020 1.547186 1.967865 2.092009 6.230568 5.351569 0.000000 2.735466 6.881010 3.261553 2.770374 3.137479 4.263742 4.119153 1.789344 5.104512 7.000514 7.692625 3.713491 3.201764 2.754332 3.275480 5.205687 4.177496 3.465051 3.946498 6.317266 6.453854 6.333971 4.386718 4.267797 4.984071 0.000000 1.754856 6.886702 2.997016 3.145846 3.234361 4.017339 3.859669 2.240471 4.945639 6.866320 7.530300 3.213751 2.510760 3.094108 3.678415 4.418808 4.771109 4.015282 4.490493 6.656392 6.762658 6.543497 3.661314 3.688904 5.459704 0.986826 0.000000 3.210441 7.827914 4.018648 3.296373 3.803765 5.055750 5.009397 2.342809 5.890716 7.963998 8.655041 4.492252 3.926432 3.355041 3.653269 5.754854 4.816936 4.080932 4.684790 7.073294 7.269048 7.116358 4.905038 4.908574 5.678589 0.965656 1.557741 0.000000 6.724388 4.198613 6.896446 4.443997 3.714233 2.764130 3.054237 5.197760 1.797998 4.205104 5.113371 6.710300 6.638243 7.245063 8.179046 5.436284 4.339885 4.221558 4.619519 2.762264 3.157821 1.779665 5.209626 4.247729 3.553097 6.646327 6.611939 7.438168 0.000000 7.400239 5.067131 7.798436 4.975248 4.283282 3.416373 3.873070 5.801020 2.441896 5.060015 5.933341 7.594845 7.463689 8.125501 9.054381 5.830563 5.005185 4.847437 5.410445 3.322851 3.848906 2.374107 5.630386 4.713715 4.191694 7.340314 7.305928 8.077741 0.965283 0.000000 6.955140 3.699425 6.926339 5.164869 4.376407 3.160720 3.225304 5.823670 2.279527 3.565364 4.407208 6.657492 6.679037 7.455641 8.398787 5.564304 4.921698 4.891588 5.028701 3.188811 3.309572 2.270461 5.486589 4.549489 4.125228 7.120396 7.011183 7.968617 0.988898 1.563656 0.000000 4.051007 2.949458 2.968151 4.079695 3.465295 2.722508 1.738761 4.016602 3.127450 2.761091 3.450816 2.743819 3.026887 3.866055 4.801763 4.551061 4.020000 3.895967 3.384518 4.352740 4.002358 4.103230 4.320120 3.646431 4.011832 4.340342 4.116822 5.304271 4.134349 5.070328 4.012388 0.000000 3.489196 3.662946 2.151894 4.447020 3.904587 3.291127 2.355056 4.168942 3.876994 3.400371 3.907488 1.785249 2.173382 3.429702 4.321172 4.474219 4.621660 4.424704 3.904808 5.273409 4.912120 5.062171 4.277849 3.798750 4.778911 4.080785 3.732785 5.019782 5.053300 5.968869 4.929568 0.984604 0.000000 4.909438 2.194092 3.614007 4.913622 4.264076 3.311356 2.364380 4.937542 3.488493 1.835077 2.485637 3.325789 3.758437 4.565370 5.457850 5.095449 4.545142 4.578728 3.889577 4.398047 3.891772 4.128960 5.003756 4.306212 4.366775 5.304279 5.082631 6.269163 4.129223 5.068465 3.788046 0.978303 1.600470 0.000000 7.549185 3.200713 7.144036 6.509445 5.684948 4.268236 4.015008 7.018336 3.605739 2.759641 3.335477 6.757472 6.950748 7.939555 8.864804 6.142386 6.075569 6.164795 5.932864 4.309241 4.051659 3.587693 6.279816 5.433972 5.316762 8.051760 7.843221 8.965784 2.720793 3.187300 1.735873 4.205012 5.021130 3.608173 0.000000 7.389624 3.825849 7.229279 6.815297 5.919692 4.335866 4.116449 7.269662 3.769316 3.184537 3.659505 6.723470 6.858062 8.220507 9.156195 5.696920 6.688885 6.659719 6.522957 5.118833 4.904321 4.336063 5.972547 5.216073 6.000693 8.215697 7.894266 9.121362 3.188560 3.576242 2.250168 4.375358 5.077406 3.802772 0.965232 0.000000 7.171753 2.299757 6.422959 6.327016 5.544400 4.204151 3.735186 6.736040 3.696387 1.779220 2.379887 6.068885 6.370560 7.229418 8.130886 6.153351 5.723340 5.884061 5.429461 4.168599 3.723301 3.598436 6.254091 5.417175 5.043978 7.619873 7.428098 8.561595 3.102541 3.773995 2.217224 3.542925 4.333378 2.818665 0.983203 1.548040 0.000000 5.351375 3.474464 3.355437 3.957049 3.962213 4.325440 3.624424 3.836694 4.601631 4.017880 4.606858 3.901888 4.334295 2.752401 3.489543 6.760523 2.561625 2.992999 1.540445 3.816703 3.377951 4.201956 6.240844 5.556196 2.939887 4.108851 4.483276 4.942280 5.230994 6.137490 5.378660 2.714444 3.024955 3.098751 5.860734 6.381578 5.151575 0.000000 4.760854 2.998606 2.960028 3.798764 3.569529 3.595469 2.787247 3.698394 3.913881 3.345153 3.993947 3.287231 3.701336 2.945613 3.818427 5.917286 2.895003 3.095910 1.998942 3.790910 3.357709 3.945567 5.476439 4.781527 3.104288 4.010744 4.176598 4.930950 4.673036 5.614151 4.736743 1.724083 2.118367 2.166719 5.138113 5.567470 4.424354 0.990857 0.000000 4.973950 4.294565 2.757692 4.076696 4.197425 4.727206 4.030784 3.721967 5.167249 4.741493 5.257464 3.487958 3.919732 1.810494 2.508462 6.834367 3.062935 3.319894 2.087016 4.713270 4.339605 5.078780 6.278066 5.716281 3.664138 3.578887 3.995158 4.354646 6.015858 6.917950 6.193165 3.077263 3.087440 3.600906 6.673141 7.116481 5.948248 0.981665 1.549083 0.000000 7.496372 1.785494 5.679841 5.634835 5.374198 5.121435 4.489014 5.935608 4.852837 2.755009 3.263698 5.908365 6.432466 5.527520 6.226788 7.909570 3.713811 4.457077 3.187656 2.805490 1.843651 3.248884 7.591980 6.715176 3.226065 6.695177 6.954950 7.567578 4.474140 5.293188 4.304463 3.704476 4.444195 3.341752 4.376432 5.170681 3.683209 2.835619 2.875997 3.768365 0.000000 8.386035 2.395159 6.385230 6.477081 6.279320 6.080656 5.454214 6.771706 5.782988 3.370538 3.672112 6.663998 7.250996 6.120697 6.728540 8.867549 4.371234 5.213908 3.866686 3.402528 2.453702 3.957273 8.555882 7.680787 3.897475 7.486466 7.795484 8.332393 5.265402 6.022907 5.064005 4.604648 5.285205 4.186841 5.009729 5.840168 4.327941 3.487633 3.685591 4.352738 0.965615 0.000000 0.965178 7.911359 3.744296 5.033023 4.781633 4.864341 4.723999 4.307523 5.838408 7.606941 8.144974 3.403003 2.444926 4.738502 5.237332 3.561603 6.841735 6.065802 6.505974 8.319140 8.369645 8.001296 3.182569 3.743721 7.364373 3.303268 2.338556 3.546480 7.612686 8.252340 7.840739 4.966170 4.339512 5.791296 8.405232 8.185977 8.043535 6.238080 5.678452 5.789181 8.439508 9.319799 0.000000 6.933620 2.253661 4.943285 5.181285 5.026987 4.994049 4.307843 5.355355 4.900700 3.133403 3.642861 5.291664 5.832041 4.619003 5.283160 7.719995 3.236102 3.985037 2.520025 3.088097 2.260699 3.598393 7.331969 6.508213 3.014763 5.953806 6.269861 6.805172 4.853427 5.722706 4.798078 3.385772 4.003155 3.219809 5.003302 5.717232 4.266004 1.943675 2.186278 2.841257 0.975014 1.552083 7.859960 0.000000 0.988761 6.891144 3.788832 4.034906 3.558406 3.383033 3.362312 3.540763 4.341268 6.565953 7.205844 3.353837 2.433448 4.806628 5.527020 2.265133 5.920920 5.110366 5.687390 7.088037 7.202118 6.663955 1.741790 2.185332 6.285243 3.209430 2.296276 3.717747 6.124019 6.727622 6.369259 3.982744 3.597903 4.806916 7.028951 6.812669 6.763842 5.590989 4.910827 5.374732 7.469050 8.398385 1.562999 7.011878 0.000000 3.537440 6.174716 2.201634 3.795532 4.085887 4.941845 4.454985 2.971643 5.695619 6.386073 6.934462 3.025632 2.994973 0.983849 1.559380 6.190311 4.129724 3.822641 3.513978 6.259611 6.140788 6.447120 5.520964 5.279868 4.963685 1.788029 2.239870 2.379630 7.032893 7.859412 7.347272 3.964815 3.576177 4.799417 8.007774 8.255583 7.389364 3.104228 3.209331 2.281699 5.913443 6.586720 4.142821 5.044432 4.202175 0.000000 H31O15(1+) 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 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.676,1.3959,-.7472;2.8168,-1.005,-1.7833;-2.5046,-1.227,-1.9843;-1.2084,.2441,2.5029;-.7972,.8952,1.8833;.0205,1.8577,.6817;.0581,1.24,-.0852;-2.0281,-.0552,2.0486;.9566,1.9932,.9422;2.649,-.2355,-2.3725;2.9231,-.5077,-3.2571;-2.3714,-.3893,-2.4682;-2.8649,.2704,-1.9389;-2.6311,-2.5938,-.6639;-3.2404,-3.339,-.7321;-1.9046,4.0692,-.5873;.4451,-1.6597,2.2616;-.2347,-.8873,2.408;.2592,-2.013,1.3165;2.8333,-.7848,1.9223;2.9972,-1.2479,1.0743;2.8274,.1744,1.7038;-2.1159,3.4555,.1269;-1.2736,2.986,.3243;1.388,-1.2579,2.2069;-3.426,-.62,1.0849;-3.5963,.1232,.4584;-4.2326,-.7143,1.6074;2.7246,1.893,1.2533;3.1656,2.5204,1.8396;3.1635,1.982,.3716;.0978,.0555,-1.3575;-.7136,-.0366,-1.9076;.8854,.0247,-1.9369;3.8352,1.9783,-1.229;3.5234,2.7543,-1.711;3.4311,1.2092,-1.6893;.0678,-2.3835,-.1664;.1023,-1.4973,-.6084;-.8562,-2.6789,-.317;2.8813,-2.2273,-.4834;3.4771,-2.9785,-.5976;-4.5614,1.7245,-.9463;1.9818,-2.5993,-.4269;-3.1484,2.1805,-.458;-3.0061,-1.9922,.0182; 0.3427676 0.2236232 0.2032094 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. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.21D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 529 529 529 529 529 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67474454982 -1147.67474455 1 1.143725901649e+03 -5.645504703207e+03 1.878044738681e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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. PT224.500S Tue Nov 5 16:11:45 2024 -19.16823 -19.14223 -19.13485 -19.13482 -19.13249 -19.13201 -19.13198 -19.12865 -19.12703 -19.12588 -19.12555 -19.12454 -19.12403 -19.12020 -19.11688 -1.07404 -1.03628 -1.03298 -1.02788 -1.02511 -1.02257 -1.02172 -1.01901 -1.01294 -1.01186 -1.00875 -1.00516 -1.00323 -0.99851 -0.99411 -0.56923 -0.56291 -0.55642 -0.54947 -0.54806 -0.54415 -0.54199 -0.53963 -0.53715 -0.53622 -0.53533 -0.53340 -0.53310 -0.52842 -0.52693 -0.52419 -0.44792 -0.44367 -0.43981 -0.43214 -0.42686 -0.41930 -0.41692 -0.40590 -0.40257 -0.39922 -0.39484 -0.39160 -0.38652 -0.37935 -0.36894 -0.34016 -0.33708 -0.33601 -0.33372 -0.33264 -0.33169 -0.33051 -0.32851 -0.32658 -0.32567 -0.32528 -0.32398 -0.31919 -0.31905 -0.00406 0.01770 0.03105 0.04254 0.04886 0.05879 0.06461 0.07190 0.08164 0.08796 0.09342 0.09789 0.10527 0.11023 0.11132 0.12056 0.12331 0.12866 0.13091 0.13446 0.14117 0.14600 0.14806 0.15027 0.15986 0.16202 0.16856 0.16954 0.17170 0.17828 0.18273 0.18775 0.18991 0.19331 0.19869 0.20088 0.20356 0.20528 0.21514 0.21924 0.22527 0.22750 0.23002 0.23275 0.23482 0.23935 0.24668 0.24755 0.25240 0.25438 0.25762 0.26191 0.26373 0.26746 0.26830 0.27220 0.27608 0.27890 0.27899 0.28152 0.28829 0.29056 0.29359 0.29875 0.30169 0.30491 0.30664 0.30837 0.31308 0.32269 0.32321 0.33261 0.34139 0.36088 0.37598 0.38636 0.38804 0.40452 0.40951 0.41729 0.44347 0.45117 0.45530 0.46753 0.46844 0.47391 0.48088 0.50187 0.50520 0.50906 0.51534 0.51807 0.52623 0.52902 0.53578 0.54228 0.55345 0.55523 0.56694 0.57509 0.58418 0.58639 0.59007 0.59836 0.60260 0.61099 0.61352 0.61866 0.62414 0.62730 0.63121 0.64055 0.64829 0.65804 0.66690 0.67758 0.68366 0.68996 0.71414 0.72053 0.73041 0.73753 0.92775 0.93950 0.95718 0.96244 0.96805 0.97614 0.99001 0.99164 0.99417 1.00157 1.00556 1.01016 1.01177 1.02812 1.03415 1.03598 1.04034 1.04877 1.05243 1.05798 1.06211 1.06539 1.07157 1.07712 1.08344 1.09018 1.09165 1.09616 1.09970 1.10468 1.10878 1.11117 1.12213 1.12657 1.13278 1.13334 1.14024 1.14256 1.15269 1.16070 1.17630 1.18138 1.19010 1.19265 1.20396 1.22590 1.23985 1.24439 1.25041 1.26520 1.27445 1.28041 1.29091 1.29865 1.30170 1.31327 1.31666 1.31946 1.32849 1.33748 1.34182 1.34828 1.35619 1.36264 1.37121 1.37655 1.38419 1.39230 1.39603 1.40756 1.41438 1.42027 1.42831 1.43727 1.45357 1.46083 1.46299 1.47493 1.48433 1.48772 1.50925 1.51868 1.53121 1.53309 1.54813 1.56123 1.57334 1.57364 1.57892 1.59202 1.60122 1.60685 1.61197 1.61895 1.62284 1.63066 1.64435 1.64889 1.65147 1.65899 1.66630 1.68076 1.68348 1.69802 1.70423 1.72406 1.72950 1.73027 1.74554 1.75908 1.77800 1.78517 1.78620 1.81387 1.82198 1.82750 1.83677 1.87524 1.87601 1.89970 1.93817 2.01921 2.02458 2.02698 2.03224 2.04454 2.04904 2.05189 2.05769 2.20852 2.21534 2.23681 2.24218 2.25207 2.26330 2.27041 2.28183 2.29800 2.30512 2.31524 2.33078 2.34375 2.34837 2.35524 2.38068 2.38296 2.40348 2.41198 2.42420 2.43519 2.47065 2.51460 2.52754 2.54972 2.56243 2.58040 2.58803 2.59966 2.60382 2.60851 2.62346 2.68730 2.69612 2.70082 2.70665 2.71280 2.71541 2.72465 2.73213 2.74454 2.75298 2.76482 2.77634 2.80015 2.81022 2.81582 2.82859 2.86333 2.86820 2.87586 2.89486 2.91154 2.94406 2.97581 3.07543 3.08176 3.08489 3.08582 3.08987 3.09333 3.09929 3.10819 3.11124 3.11261 3.12196 3.12386 3.12706 3.13299 3.13579 3.13938 3.14108 3.14983 3.15150 3.15964 3.16032 3.16669 3.17218 3.17683 3.18013 3.19209 3.19552 3.20616 3.27473 3.29198 3.29793 3.30294 3.30714 3.31174 3.31609 3.31822 3.32058 3.32625 3.33242 3.33971 3.34462 3.36672 3.37904 3.40696 3.49903 3.67729 3.68669 3.69145 3.69733 3.71050 3.71563 3.72106 3.72732 3.73345 3.73787 3.74037 3.75884 3.78277 3.79818 3.89313 3.89754 3.90565 3.90943 3.91476 3.91955 3.92551 3.93180 3.93355 3.93736 3.94623 3.95653 3.96887 3.99151 4.01766 4.05761 4.98548 5.00191 5.00637 5.01160 5.02050 5.03244 5.03831 5.04348 5.04863 5.05876 5.06056 5.07404 5.12477 5.14062 5.21685 5.38064 5.39415 5.40080 5.40873 5.42328 5.43779 5.45108 5.46462 5.48157 5.48934 5.50017 5.51147 5.52409 5.55689 5.64031 5.65132 5.65724 5.65967 5.66467 5.67025 5.67242 5.67553 5.70461 5.71479 5.72245 5.73048 5.73660 5.74750 5.76035 5.76891 49.87352 49.88472 49.88848 49.90931 49.91084 49.91844 49.92054 49.92686 49.93127 49.93415 49.94772 49.95625 49.96716 49.97537 49.99532 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.775203 0.390777 0.363189 -0.750067 0.385197 -0.755412 0.366750 0.396231 0.421283 -0.713976 0.348530 -0.736694 0.387804 -0.738949 0.361204 0.320865 -0.638672 0.479493 0.474413 -0.741734 0.369921 0.416720 -0.737060 0.400126 0.448018 -0.724528 0.416937 0.342871 -0.775991 0.345929 0.433080 -0.824768 0.428897 0.408227 -0.725568 0.314486 0.405453 -0.804342 0.387555 0.447900 -0.693716 0.357725 0.344995 0.358648 0.436197 0.377256 1.00000 -1.6492 -2.0855 -5.0293 5.6888 -42.8463 -62.6278 -103.3184 4.3260 -15.6724 -1.3585 26.7512 6.9697 -33.7209 4.3260 -15.6724 -1.3585 -200.7213 -9.2463 -51.9550 25.8350 -45.0136 -21.1044 58.7509 18.0540 -52.7296 57.8628 -2802.1508 -1504.0782 -1569.4043 -106.7373 -149.1655 115.7503 -67.3091 -251.3761 32.4690 -505.7855 -772.0233 -528.1906 37.9222 68.7135 56.6506 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF18 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6747445 RMSD=9.300e-09 Dipole=-2.2225571,0.2598983,-0.0455672 Quadrupole=-21.0095722,18.7342367,2.2753355,13.2446638,7.9184304,-5.9761072 PG=C01 [X(H31O15)] 0 -1.5454744826 -2.2879047714 2.8949265448 0 -0.7498371263 2.9786156917 -1.6466381927 0 -3.112581693 -1.3607427584 0.3519104776 0 1.7098777673 -2.1933135125 0.1796716727 0 1.6031394327 -1.375438499 0.7242956238 0 1.289944262 0.1511334676 1.5054767752 0 0.429133871 0.4140943206 1.1043116011 0 0.8913954076 -2.7144876026 0.3419498236 0 1.9304261562 0.8248423366 1.191726646 0 -1.0157327746 3.3339187999 -0.7688350057 0 -1.749582669 3.9389452239 -0.933424229 0 -3.1451994559 -0.7934756721 1.1461573317 0 -2.6476908924 -1.3010558093 1.8197939838 0 -2.5799254213 -2.4805244212 -1.0936651983 0 -3.162066995 -3.1370131658 -1.495314879 0 0.3079980256 -0.2314674232 4.5215035105 0 1.4395631503 -1.1911932426 -2.1310426828 0 1.586198792 -1.62977019 -1.2003009379 0 0.4417562466 -0.9551329035 -2.1686684836 0 2.4362047757 1.170450757 -2.2470089447 0 1.616478854 1.6177705977 -2.5444872558 0 2.6163809036 1.5194371378 -1.3450290262 0 0.5873476345 -0.9230670222 3.9090224617 0 0.9075554153 -0.4480416766 3.1086214302 0 1.9207034357 -0.2846626636 -2.1436280665 0 -0.6829810147 -3.521252811 0.6106909689 0 -0.9910126246 -3.1557170502 1.4740133109 0 -0.6022660723 -4.4745529357 0.7418218063 0 2.8533229794 2.0987349865 0.320948388 0 3.7567567487 2.3240618439 0.575519139 0 2.3246312937 2.9296503977 0.4102986096 0 -1.0687751998 0.7911550021 0.3059493525 0 -1.88517045 0.3779881449 0.6695929674 0 -1.252164285 1.7259579648 0.0832625369 0 1.2525044223 4.2932641155 0.4763064891 0 1.0215851101 4.4772830085 1.3952658791 0 0.4150249755 3.9985090701 0.0538899468 0 -1.0139650074 -0.4553749697 -2.1047283519 0 -1.0322276675 0.021651244 -1.2364479198 0 -1.6185785803 -1.2153638938 -1.9614603365 0 -0.1035111709 2.0632037199 -3.0366997938 0 -0.2485305239 2.4215810568 -3.9215431228 0 -1.9378592311 -2.8332858449 3.5878639921 0 -0.5545803421 1.1990609104 -3.0155964996 0 -0.7960524148 -1.8007141566 3.317608115 0 -1.9297980115 -2.9826870402 -0.5522540095 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5455,-2.2879,2.8949;-.7498,2.9786,-1.6466;-3.1126,-1.3607,.3519;1.7099,-2.1933,.1797;1.6031,-1.3754,.7243;1.2899,.1511,1.5055;.4291,.4141,1.1043;.8914,-2.7145,.3419;1.9304,.8248,1.1917;-1.0157,3.3339,-.7688;-1.7496,3.9389,-.9334;-3.1452,-.7935,1.1462;-2.6477,-1.3011,1.8198;-2.5799,-2.4805,-1.0937;-3.1621,-3.137,-1.4953;.308,-.2315,4.5215;1.4396,-1.1912,-2.131;1.5862,-1.6298,-1.2003;.4418,-.9551,-2.1687;2.4362,1.1705,-2.247;1.6165,1.6178,-2.5445;2.6164,1.5194,-1.345;.5873,-.9231,3.909;.9076,-.448,3.1086;1.9207,-.2847,-2.1436;-.683,-3.5213,.6107;-.991,-3.1557,1.474;-.6023,-4.4746,.7418;2.8533,2.0987,.3209;3.7568,2.3241,.5755;2.3246,2.9297,.4103;-1.0688,.7912,.3059;-1.8852,.378,.6696;-1.2522,1.726,.0833;1.2525,4.2933,.4763;1.0216,4.4773,1.3953;.415,3.9985,.0539;-1.014,-.4554,-2.1047;-1.0322,.0217,-1.2364;-1.6186,-1.2154,-1.9615;-.1035,2.0632,-3.0367;-.2485,2.4216,-3.9215;-1.9379,-2.8333,3.5879;-.5546,1.1991,-3.0156;-.7961,-1.8007,3.3176;-1.9298,-2.9827,-.5523; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF18/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2OH3O CONF18 water Redundant internal coordinates found in file. (old form). 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 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1476.0928386766 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0498904034 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.999649 0.000000 3.127680 5.329802 0.000000 4.240150 6.011194 4.896831 0.000000 3.931667 5.487769 4.730424 0.988397 0.000000 3.989872 4.700127 4.795698 2.725901 1.743203 0.000000 3.795547 3.941379 4.032357 3.048580 2.173736 0.985432 0.000000 3.554996 6.249764 4.226648 0.983804 1.563912 3.118400 3.253138 0.000000 4.967089 4.458572 5.560036 3.190950 2.273069 0.981091 1.558921 3.785309 0.000000 6.731172 0.983605 5.262385 6.235296 5.591599 4.540789 3.757884 6.438494 4.338101 0.000000 7.312427 1.558973 5.621080 7.128215 6.498573 5.434563 4.617764 7.271142 5.268431 0.965237 0.000000 2.801898 5.269359 0.976567 5.144455 4.802434 4.548835 3.773041 4.542151 5.327570 5.023665 5.354271 0.000000 1.828842 5.825254 1.540898 4.740731 4.390354 4.208636 3.594510 4.087413 5.086558 5.554032 5.987021 0.979254 0.000000 4.125052 5.784221 1.904553 4.484004 4.692998 5.353228 4.718512 3.763748 6.040839 6.029922 6.474931 2.860502 3.143880 0.000000 4.754848 6.575916 2.563167 5.237556 5.544097 6.295797 5.680242 4.470417 6.989276 6.856200 7.237404 3.531264 3.824300 0.964981 0.000000 3.210926 7.033464 5.510094 4.966448 4.171912 3.194843 3.479745 4.896367 3.851685 6.515514 7.168139 4.861418 4.144798 6.702871 7.528987 0.000000 5.947570 4.734493 5.188046 2.533124 2.865948 3.879240 3.750391 2.955775 3.917415 5.325479 6.158187 5.649625 5.685668 4.346817 5.036404 6.816002 0.000000 5.197250 5.185894 4.955832 1.495728 1.941402 3.252786 3.290505 2.009453 3.444621 5.620891 6.496865 5.347091 5.211031 4.253439 4.990475 6.027279 1.039294 0.000000 5.600479 4.143282 4.376203 2.942095 3.145586 3.929706 3.547864 3.098501 4.083712 4.741284 5.502708 4.886763 5.056894 3.551480 4.266327 6.730526 1.026040 1.643965 0.000000 7.365697 3.712246 6.629506 4.210848 4.000525 4.053896 3.978914 4.917508 3.492873 4.333759 5.187570 6.820752 6.963708 6.310419 7.103516 7.232385 2.565951 3.107949 2.915831 0.000000 7.405368 2.873584 6.294813 4.685523 4.432203 4.319706 4.021487 5.256018 3.832309 3.609244 4.394741 6.489110 6.763848 6.042410 6.822260 7.420245 2.844734 3.514865 2.853252 0.980071 0.000000 7.056495 3.681249 6.632952 4.114727 3.699874 3.428859 3.464838 4.873150 2.718111 4.100804 5.008500 6.689647 6.758827 6.562353 7.422639 6.542974 3.057815 3.316584 3.395714 0.983780 1.564664 0.000000 2.727655 6.919289 5.151124 4.096542 3.373271 2.724808 3.111179 4.003204 3.498963 6.524887 7.249117 4.645657 3.869525 6.122432 6.940211 0.965132 6.105780 5.253791 6.079519 6.760016 7.011616 6.139044 0.000000 3.073779 6.091094 4.959232 3.502634 2.651209 1.753655 2.233702 3.576522 2.518131 5.747776 6.530250 4.516128 3.876659 5.826896 6.707356 1.550035 5.318777 4.519276 5.322020 5.799919 6.060346 5.160045 0.984289 0.000000 6.435402 4.245912 5.720107 3.014153 3.084741 3.728772 3.641724 3.625137 3.515066 4.858688 5.724898 6.061761 6.132862 5.116629 5.864364 6.857669 1.026378 1.676626 1.624020 1.547186 1.967865 2.092009 6.230568 5.351569 0.000000 2.735466 6.881010 3.261553 2.770374 3.137479 4.263742 4.119153 1.789344 5.104512 7.000514 7.692625 3.713491 3.201764 2.754332 3.275480 5.205687 4.177496 3.465051 3.946498 6.317266 6.453854 6.333971 4.386718 4.267797 4.984071 0.000000 1.754856 6.886702 2.997016 3.145846 3.234361 4.017339 3.859669 2.240471 4.945639 6.866320 7.530300 3.213751 2.510760 3.094108 3.678415 4.418808 4.771109 4.015282 4.490493 6.656392 6.762658 6.543497 3.661314 3.688904 5.459704 0.986826 0.000000 3.210441 7.827914 4.018648 3.296373 3.803765 5.055750 5.009397 2.342809 5.890716 7.963998 8.655041 4.492252 3.926432 3.355041 3.653269 5.754854 4.816936 4.080932 4.684790 7.073294 7.269048 7.116358 4.905038 4.908574 5.678589 0.965656 1.557741 0.000000 6.724388 4.198613 6.896446 4.443997 3.714233 2.764130 3.054237 5.197760 1.797998 4.205104 5.113371 6.710300 6.638243 7.245063 8.179046 5.436284 4.339885 4.221558 4.619519 2.762264 3.157821 1.779665 5.209626 4.247729 3.553097 6.646327 6.611939 7.438168 0.000000 7.400239 5.067131 7.798436 4.975248 4.283282 3.416373 3.873070 5.801020 2.441896 5.060015 5.933341 7.594845 7.463689 8.125501 9.054381 5.830563 5.005185 4.847437 5.410445 3.322851 3.848906 2.374107 5.630386 4.713715 4.191694 7.340314 7.305928 8.077741 0.965283 0.000000 6.955140 3.699425 6.926339 5.164869 4.376407 3.160720 3.225304 5.823670 2.279527 3.565364 4.407208 6.657492 6.679037 7.455641 8.398787 5.564304 4.921698 4.891588 5.028701 3.188811 3.309572 2.270461 5.486589 4.549489 4.125228 7.120396 7.011183 7.968617 0.988898 1.563656 0.000000 4.051007 2.949458 2.968151 4.079695 3.465295 2.722508 1.738761 4.016602 3.127450 2.761091 3.450816 2.743819 3.026887 3.866055 4.801763 4.551061 4.020000 3.895967 3.384518 4.352740 4.002358 4.103230 4.320120 3.646431 4.011832 4.340342 4.116822 5.304271 4.134349 5.070328 4.012388 0.000000 3.489196 3.662946 2.151894 4.447020 3.904587 3.291127 2.355056 4.168942 3.876994 3.400371 3.907488 1.785249 2.173382 3.429702 4.321172 4.474219 4.621660 4.424704 3.904808 5.273409 4.912120 5.062171 4.277849 3.798750 4.778911 4.080785 3.732785 5.019782 5.053300 5.968869 4.929568 0.984604 0.000000 4.909438 2.194092 3.614007 4.913622 4.264076 3.311356 2.364380 4.937542 3.488493 1.835077 2.485637 3.325789 3.758437 4.565370 5.457850 5.095449 4.545142 4.578728 3.889577 4.398047 3.891772 4.128960 5.003756 4.306212 4.366775 5.304279 5.082631 6.269163 4.129223 5.068465 3.788046 0.978303 1.600470 0.000000 7.549185 3.200713 7.144036 6.509445 5.684948 4.268236 4.015008 7.018336 3.605739 2.759641 3.335477 6.757472 6.950748 7.939555 8.864804 6.142386 6.075569 6.164795 5.932864 4.309241 4.051659 3.587693 6.279816 5.433972 5.316762 8.051760 7.843221 8.965784 2.720793 3.187300 1.735873 4.205012 5.021130 3.608173 0.000000 7.389624 3.825849 7.229279 6.815297 5.919692 4.335866 4.116449 7.269662 3.769316 3.184537 3.659505 6.723470 6.858062 8.220507 9.156195 5.696920 6.688885 6.659719 6.522957 5.118833 4.904321 4.336063 5.972547 5.216073 6.000693 8.215697 7.894266 9.121362 3.188560 3.576242 2.250168 4.375358 5.077406 3.802772 0.965232 0.000000 7.171753 2.299757 6.422959 6.327016 5.544400 4.204151 3.735186 6.736040 3.696387 1.779220 2.379887 6.068885 6.370560 7.229418 8.130886 6.153351 5.723340 5.884061 5.429461 4.168599 3.723301 3.598436 6.254091 5.417175 5.043978 7.619873 7.428098 8.561595 3.102541 3.773995 2.217224 3.542925 4.333378 2.818665 0.983203 1.548040 0.000000 5.351375 3.474464 3.355437 3.957049 3.962213 4.325440 3.624424 3.836694 4.601631 4.017880 4.606858 3.901888 4.334295 2.752401 3.489543 6.760523 2.561625 2.992999 1.540445 3.816703 3.377951 4.201956 6.240844 5.556196 2.939887 4.108851 4.483276 4.942280 5.230994 6.137490 5.378660 2.714444 3.024955 3.098751 5.860734 6.381578 5.151575 0.000000 4.760854 2.998606 2.960028 3.798764 3.569529 3.595469 2.787247 3.698394 3.913881 3.345153 3.993947 3.287231 3.701336 2.945613 3.818427 5.917286 2.895003 3.095910 1.998942 3.790910 3.357709 3.945567 5.476439 4.781527 3.104288 4.010744 4.176598 4.930950 4.673036 5.614151 4.736743 1.724083 2.118367 2.166719 5.138113 5.567470 4.424354 0.990857 0.000000 4.973950 4.294565 2.757692 4.076696 4.197425 4.727206 4.030784 3.721967 5.167249 4.741493 5.257464 3.487958 3.919732 1.810494 2.508462 6.834367 3.062935 3.319894 2.087016 4.713270 4.339605 5.078780 6.278066 5.716281 3.664138 3.578887 3.995158 4.354646 6.015858 6.917950 6.193165 3.077263 3.087440 3.600906 6.673141 7.116481 5.948248 0.981665 1.549083 0.000000 7.496372 1.785494 5.679841 5.634835 5.374198 5.121435 4.489014 5.935608 4.852837 2.755009 3.263698 5.908365 6.432466 5.527520 6.226788 7.909570 3.713811 4.457077 3.187656 2.805490 1.843651 3.248884 7.591980 6.715176 3.226065 6.695177 6.954950 7.567578 4.474140 5.293188 4.304463 3.704476 4.444195 3.341752 4.376432 5.170681 3.683209 2.835619 2.875997 3.768365 0.000000 8.386035 2.395159 6.385230 6.477081 6.279320 6.080656 5.454214 6.771706 5.782988 3.370538 3.672112 6.663998 7.250996 6.120697 6.728540 8.867549 4.371234 5.213908 3.866686 3.402528 2.453702 3.957273 8.555882 7.680787 3.897475 7.486466 7.795484 8.332393 5.265402 6.022907 5.064005 4.604648 5.285205 4.186841 5.009729 5.840168 4.327941 3.487633 3.685591 4.352738 0.965615 0.000000 0.965178 7.911359 3.744296 5.033023 4.781633 4.864341 4.723999 4.307523 5.838408 7.606941 8.144974 3.403003 2.444926 4.738502 5.237332 3.561603 6.841735 6.065802 6.505974 8.319140 8.369645 8.001296 3.182569 3.743721 7.364373 3.303268 2.338556 3.546480 7.612686 8.252340 7.840739 4.966170 4.339512 5.791296 8.405232 8.185977 8.043535 6.238080 5.678452 5.789181 8.439508 9.319799 0.000000 6.933620 2.253661 4.943285 5.181285 5.026987 4.994049 4.307843 5.355355 4.900700 3.133403 3.642861 5.291664 5.832041 4.619003 5.283160 7.719995 3.236102 3.985037 2.520025 3.088097 2.260699 3.598393 7.331969 6.508213 3.014763 5.953806 6.269861 6.805172 4.853427 5.722706 4.798078 3.385772 4.003155 3.219809 5.003302 5.717232 4.266004 1.943675 2.186278 2.841257 0.975014 1.552083 7.859960 0.000000 0.988761 6.891144 3.788832 4.034906 3.558406 3.383033 3.362312 3.540763 4.341268 6.565953 7.205844 3.353837 2.433448 4.806628 5.527020 2.265133 5.920920 5.110366 5.687390 7.088037 7.202118 6.663955 1.741790 2.185332 6.285243 3.209430 2.296276 3.717747 6.124019 6.727622 6.369259 3.982744 3.597903 4.806916 7.028951 6.812669 6.763842 5.590989 4.910827 5.374732 7.469050 8.398385 1.562999 7.011878 0.000000 3.537440 6.174716 2.201634 3.795532 4.085887 4.941845 4.454985 2.971643 5.695619 6.386073 6.934462 3.025632 2.994973 0.983849 1.559380 6.190311 4.129724 3.822641 3.513978 6.259611 6.140788 6.447120 5.520964 5.279868 4.963685 1.788029 2.239870 2.379630 7.032893 7.859412 7.347272 3.964815 3.576177 4.799417 8.007774 8.255583 7.389364 3.104228 3.209331 2.281699 5.913443 6.586720 4.142821 5.044432 4.202175 0.000000 H31O15(1+) 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 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.676,1.3959,-.7472;2.8168,-1.005,-1.7833;-2.5046,-1.227,-1.9843;-1.2084,.2441,2.5029;-.7972,.8952,1.8833;.0205,1.8577,.6817;.0581,1.24,-.0852;-2.0281,-.0552,2.0486;.9566,1.9932,.9422;2.649,-.2355,-2.3725;2.9231,-.5077,-3.2571;-2.3714,-.3893,-2.4682;-2.8649,.2704,-1.9389;-2.6311,-2.5938,-.6639;-3.2404,-3.339,-.7321;-1.9046,4.0692,-.5873;.4451,-1.6597,2.2616;-.2347,-.8873,2.408;.2592,-2.013,1.3165;2.8333,-.7848,1.9223;2.9972,-1.2479,1.0743;2.8274,.1744,1.7038;-2.1159,3.4555,.1269;-1.2736,2.986,.3243;1.388,-1.2579,2.2069;-3.426,-.62,1.0849;-3.5963,.1232,.4584;-4.2326,-.7143,1.6074;2.7246,1.893,1.2533;3.1656,2.5204,1.8396;3.1635,1.982,.3716;.0978,.0555,-1.3575;-.7136,-.0366,-1.9076;.8854,.0247,-1.9369;3.8352,1.9783,-1.229;3.5234,2.7543,-1.711;3.4311,1.2092,-1.6893;.0678,-2.3835,-.1664;.1023,-1.4973,-.6084;-.8562,-2.6789,-.317;2.8813,-2.2273,-.4834;3.4771,-2.9785,-.5976;-4.5614,1.7245,-.9463;1.9818,-2.5993,-.4269;-3.1484,2.1805,-.458;-3.0061,-1.9922,.0182; 0.3427676 0.2236232 0.2032094 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. One-electron integral symmetry used in STVInt NBasis= 516 RedAO= T EigKep= 1.21D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 529 529 529 529 529 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67474454982 -1147.67474455 1 1.143725901649e+03 -5.645504703207e+03 1.878044738681e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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. PT15223.200S Tue Nov 5 16:48:46 2024 -19.16823 -19.14223 -19.13485 -19.13482 -19.13249 -19.13201 -19.13198 -19.12865 -19.12703 -19.12588 -19.12555 -19.12454 -19.12403 -19.12020 -19.11688 -1.07404 -1.03628 -1.03298 -1.02788 -1.02511 -1.02257 -1.02172 -1.01901 -1.01294 -1.01186 -1.00875 -1.00516 -1.00323 -0.99851 -0.99411 -0.56923 -0.56291 -0.55642 -0.54947 -0.54806 -0.54415 -0.54199 -0.53963 -0.53715 -0.53622 -0.53533 -0.53340 -0.53310 -0.52842 -0.52693 -0.52419 -0.44792 -0.44367 -0.43981 -0.43214 -0.42686 -0.41930 -0.41692 -0.40590 -0.40257 -0.39922 -0.39484 -0.39160 -0.38652 -0.37935 -0.36894 -0.34016 -0.33708 -0.33601 -0.33372 -0.33264 -0.33169 -0.33051 -0.32851 -0.32658 -0.32567 -0.32528 -0.32398 -0.31919 -0.31905 -0.00406 0.01770 0.03105 0.04254 0.04886 0.05879 0.06461 0.07190 0.08164 0.08796 0.09342 0.09789 0.10527 0.11023 0.11132 0.12056 0.12331 0.12866 0.13091 0.13446 0.14117 0.14600 0.14806 0.15027 0.15986 0.16202 0.16856 0.16954 0.17170 0.17828 0.18273 0.18775 0.18991 0.19331 0.19869 0.20088 0.20356 0.20528 0.21514 0.21924 0.22527 0.22750 0.23002 0.23275 0.23482 0.23935 0.24668 0.24755 0.25240 0.25438 0.25762 0.26191 0.26373 0.26746 0.26830 0.27220 0.27608 0.27890 0.27899 0.28152 0.28829 0.29056 0.29359 0.29875 0.30169 0.30491 0.30664 0.30837 0.31308 0.32269 0.32321 0.33261 0.34139 0.36088 0.37598 0.38636 0.38804 0.40452 0.40951 0.41729 0.44347 0.45117 0.45530 0.46753 0.46844 0.47391 0.48088 0.50187 0.50520 0.50906 0.51534 0.51807 0.52623 0.52902 0.53578 0.54228 0.55345 0.55523 0.56694 0.57509 0.58418 0.58639 0.59007 0.59836 0.60260 0.61099 0.61352 0.61866 0.62414 0.62730 0.63121 0.64055 0.64829 0.65804 0.66690 0.67758 0.68366 0.68996 0.71414 0.72053 0.73041 0.73753 0.92775 0.93950 0.95718 0.96244 0.96805 0.97614 0.99001 0.99164 0.99417 1.00157 1.00556 1.01016 1.01177 1.02812 1.03415 1.03598 1.04034 1.04877 1.05243 1.05798 1.06211 1.06539 1.07157 1.07712 1.08344 1.09018 1.09165 1.09616 1.09970 1.10468 1.10878 1.11117 1.12213 1.12657 1.13278 1.13334 1.14024 1.14256 1.15269 1.16070 1.17630 1.18138 1.19010 1.19265 1.20396 1.22590 1.23985 1.24439 1.25041 1.26520 1.27445 1.28041 1.29091 1.29865 1.30170 1.31327 1.31666 1.31946 1.32849 1.33748 1.34182 1.34828 1.35619 1.36264 1.37121 1.37655 1.38419 1.39230 1.39603 1.40756 1.41438 1.42027 1.42831 1.43727 1.45357 1.46083 1.46299 1.47493 1.48433 1.48772 1.50925 1.51868 1.53121 1.53309 1.54813 1.56123 1.57334 1.57364 1.57892 1.59202 1.60122 1.60685 1.61197 1.61895 1.62284 1.63066 1.64435 1.64889 1.65147 1.65899 1.66630 1.68076 1.68348 1.69802 1.70423 1.72406 1.72950 1.73027 1.74554 1.75908 1.77800 1.78517 1.78620 1.81387 1.82198 1.82750 1.83677 1.87524 1.87601 1.89970 1.93817 2.01921 2.02458 2.02698 2.03224 2.04454 2.04904 2.05189 2.05769 2.20852 2.21534 2.23681 2.24218 2.25207 2.26330 2.27041 2.28183 2.29800 2.30512 2.31524 2.33078 2.34375 2.34837 2.35524 2.38068 2.38296 2.40348 2.41198 2.42420 2.43519 2.47065 2.51460 2.52754 2.54972 2.56243 2.58040 2.58803 2.59966 2.60382 2.60851 2.62346 2.68730 2.69612 2.70082 2.70665 2.71280 2.71541 2.72465 2.73213 2.74454 2.75298 2.76482 2.77634 2.80015 2.81022 2.81582 2.82859 2.86333 2.86820 2.87586 2.89486 2.91154 2.94406 2.97581 3.07543 3.08176 3.08489 3.08582 3.08987 3.09333 3.09929 3.10819 3.11124 3.11261 3.12196 3.12386 3.12706 3.13299 3.13579 3.13938 3.14108 3.14983 3.15150 3.15964 3.16032 3.16669 3.17218 3.17683 3.18013 3.19209 3.19552 3.20616 3.27473 3.29198 3.29793 3.30294 3.30714 3.31174 3.31609 3.31822 3.32058 3.32625 3.33242 3.33971 3.34462 3.36672 3.37904 3.40696 3.49903 3.67729 3.68669 3.69145 3.69733 3.71050 3.71563 3.72106 3.72732 3.73345 3.73787 3.74037 3.75884 3.78277 3.79818 3.89313 3.89754 3.90565 3.90943 3.91476 3.91955 3.92551 3.93180 3.93355 3.93736 3.94623 3.95653 3.96887 3.99151 4.01766 4.05761 4.98548 5.00191 5.00637 5.01160 5.02050 5.03244 5.03831 5.04348 5.04863 5.05876 5.06056 5.07404 5.12477 5.14062 5.21685 5.38064 5.39415 5.40080 5.40873 5.42328 5.43779 5.45108 5.46462 5.48157 5.48934 5.50017 5.51147 5.52409 5.55689 5.64031 5.65132 5.65724 5.65967 5.66467 5.67025 5.67242 5.67553 5.70461 5.71479 5.72245 5.73048 5.73660 5.74750 5.76035 5.76891 49.87352 49.88472 49.88848 49.90931 49.91084 49.91844 49.92054 49.92686 49.93127 49.93415 49.94772 49.95625 49.96716 49.97537 49.99532 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.775203 0.390777 0.363189 -0.750067 0.385197 -0.755412 0.366750 0.396231 0.421283 -0.713976 0.348530 -0.736694 0.387804 -0.738949 0.361204 0.320865 -0.638672 0.479493 0.474413 -0.741734 0.369921 0.416720 -0.737060 0.400126 0.448018 -0.724528 0.416937 0.342871 -0.775991 0.345929 0.433080 -0.824768 0.428897 0.408227 -0.725568 0.314486 0.405453 -0.804342 0.387555 0.447900 -0.693716 0.357725 0.344995 0.358648 0.436197 0.377256 1.00000 -1.6492 -2.0855 -5.0293 5.6888 -42.8463 -62.6278 -103.3184 4.3260 -15.6724 -1.3585 26.7512 6.9697 -33.7209 4.3260 -15.6724 -1.3585 -200.7213 -9.2463 -51.9550 25.8350 -45.0136 -21.1044 58.7509 18.0540 -52.7296 57.8628 -2802.1508 -1504.0782 -1569.4043 -106.7373 -149.1655 115.7503 -67.3091 -251.3761 32.4690 -505.7855 -772.0233 -528.1906 37.9222 68.7135 56.6506 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF18 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6747445 RMSD=9.300e-09 Dipole=-2.2225571,0.2598983,-0.0455672 Quadrupole=-21.0095722,18.7342367,2.2753355,13.2446638,7.9184304,-5.9761072 PG=C01 [X(H31O15)] 0 -1.5454744826 -2.2879047714 2.8949265448 0 -0.7498371263 2.9786156917 -1.6466381927 0 -3.112581693 -1.3607427584 0.3519104776 0 1.7098777673 -2.1933135125 0.1796716727 0 1.6031394327 -1.375438499 0.7242956238 0 1.289944262 0.1511334676 1.5054767752 0 0.429133871 0.4140943206 1.1043116011 0 0.8913954076 -2.7144876026 0.3419498236 0 1.9304261562 0.8248423366 1.191726646 0 -1.0157327746 3.3339187999 -0.7688350057 0 -1.749582669 3.9389452239 -0.933424229 0 -3.1451994559 -0.7934756721 1.1461573317 0 -2.6476908924 -1.3010558093 1.8197939838 0 -2.5799254213 -2.4805244212 -1.0936651983 0 -3.162066995 -3.1370131658 -1.495314879 0 0.3079980256 -0.2314674232 4.5215035105 0 1.4395631503 -1.1911932426 -2.1310426828 0 1.586198792 -1.62977019 -1.2003009379 0 0.4417562466 -0.9551329035 -2.1686684836 0 2.4362047757 1.170450757 -2.2470089447 0 1.616478854 1.6177705977 -2.5444872558 0 2.6163809036 1.5194371378 -1.3450290262 0 0.5873476345 -0.9230670222 3.9090224617 0 0.9075554153 -0.4480416766 3.1086214302 0 1.9207034357 -0.2846626636 -2.1436280665 0 -0.6829810147 -3.521252811 0.6106909689 0 -0.9910126246 -3.1557170502 1.4740133109 0 -0.6022660723 -4.4745529357 0.7418218063 0 2.8533229794 2.0987349865 0.320948388 0 3.7567567487 2.3240618439 0.575519139 0 2.3246312937 2.9296503977 0.4102986096 0 -1.0687751998 0.7911550021 0.3059493525 0 -1.88517045 0.3779881449 0.6695929674 0 -1.252164285 1.7259579648 0.0832625369 0 1.2525044223 4.2932641155 0.4763064891 0 1.0215851101 4.4772830085 1.3952658791 0 0.4150249755 3.9985090701 0.0538899468 0 -1.0139650074 -0.4553749697 -2.1047283519 0 -1.0322276675 0.021651244 -1.2364479198 0 -1.6185785803 -1.2153638938 -1.9614603365 0 -0.1035111709 2.0632037199 -3.0366997938 0 -0.2485305239 2.4215810568 -3.9215431228 0 -1.9378592311 -2.8332858449 3.5878639921 0 -0.5545803421 1.1990609104 -3.0155964996 0 -0.7960524148 -1.8007141566 3.317608115 0 -1.9297980115 -2.9826870402 -0.5522540095 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5455,-2.2879,2.8949;-.7498,2.9786,-1.6466;-3.1126,-1.3607,.3519;1.7099,-2.1933,.1797;1.6031,-1.3754,.7243;1.2899,.1511,1.5055;.4291,.4141,1.1043;.8914,-2.7145,.3419;1.9304,.8248,1.1917;-1.0157,3.3339,-.7688;-1.7496,3.9389,-.9334;-3.1452,-.7935,1.1462;-2.6477,-1.3011,1.8198;-2.5799,-2.4805,-1.0937;-3.1621,-3.137,-1.4953;.308,-.2315,4.5215;1.4396,-1.1912,-2.131;1.5862,-1.6298,-1.2003;.4418,-.9551,-2.1687;2.4362,1.1705,-2.247;1.6165,1.6178,-2.5445;2.6164,1.5194,-1.345;.5873,-.9231,3.909;.9076,-.448,3.1086;1.9207,-.2847,-2.1436;-.683,-3.5213,.6107;-.991,-3.1557,1.474;-.6023,-4.4746,.7418;2.8533,2.0987,.3209;3.7568,2.3241,.5755;2.3246,2.9297,.4103;-1.0688,.7912,.3059;-1.8852,.378,.6696;-1.2522,1.726,.0833;1.2525,4.2933,.4763;1.0216,4.4773,1.3953;.415,3.9985,.0539;-1.014,-.4554,-2.1047;-1.0322,.0217,-1.2364;-1.6186,-1.2154,-1.9615;-.1035,2.0632,-3.0367;-.2485,2.4216,-3.9215;-1.9379,-2.8333,3.5879;-.5546,1.1991,-3.0156;-.7961,-1.8007,3.3176;-1.9298,-2.9827,-.5523; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF18/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2OH3O CONF18 water Redundant internal coordinates found in file. (old form). 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 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 954 A 864 A 864 1211 954 75 75 1476.0928386766 46 46 46 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0498904034 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.999649 0.000000 3.127680 5.329802 0.000000 4.240150 6.011194 4.896831 0.000000 3.931667 5.487769 4.730424 0.988397 0.000000 3.989872 4.700127 4.795698 2.725901 1.743203 0.000000 3.795547 3.941379 4.032357 3.048580 2.173736 0.985432 0.000000 3.554996 6.249764 4.226648 0.983804 1.563912 3.118400 3.253138 0.000000 4.967089 4.458572 5.560036 3.190950 2.273069 0.981091 1.558921 3.785309 0.000000 6.731172 0.983605 5.262385 6.235296 5.591599 4.540789 3.757884 6.438494 4.338101 0.000000 7.312427 1.558973 5.621080 7.128215 6.498573 5.434563 4.617764 7.271142 5.268431 0.965237 0.000000 2.801898 5.269359 0.976567 5.144455 4.802434 4.548835 3.773041 4.542151 5.327570 5.023665 5.354271 0.000000 1.828842 5.825254 1.540898 4.740731 4.390354 4.208636 3.594510 4.087413 5.086558 5.554032 5.987021 0.979254 0.000000 4.125052 5.784221 1.904553 4.484004 4.692998 5.353228 4.718512 3.763748 6.040839 6.029922 6.474931 2.860502 3.143880 0.000000 4.754848 6.575916 2.563167 5.237556 5.544097 6.295797 5.680242 4.470417 6.989276 6.856200 7.237404 3.531264 3.824300 0.964981 0.000000 3.210926 7.033464 5.510094 4.966448 4.171912 3.194843 3.479745 4.896367 3.851685 6.515514 7.168139 4.861418 4.144798 6.702871 7.528987 0.000000 5.947570 4.734493 5.188046 2.533124 2.865948 3.879240 3.750391 2.955775 3.917415 5.325479 6.158187 5.649625 5.685668 4.346817 5.036404 6.816002 0.000000 5.197250 5.185894 4.955832 1.495728 1.941402 3.252786 3.290505 2.009453 3.444621 5.620891 6.496865 5.347091 5.211031 4.253439 4.990475 6.027279 1.039294 0.000000 5.600479 4.143282 4.376203 2.942095 3.145586 3.929706 3.547864 3.098501 4.083712 4.741284 5.502708 4.886763 5.056894 3.551480 4.266327 6.730526 1.026040 1.643965 0.000000 7.365697 3.712246 6.629506 4.210848 4.000525 4.053896 3.978914 4.917508 3.492873 4.333759 5.187570 6.820752 6.963708 6.310419 7.103516 7.232385 2.565951 3.107949 2.915831 0.000000 7.405368 2.873584 6.294813 4.685523 4.432203 4.319706 4.021487 5.256018 3.832309 3.609244 4.394741 6.489110 6.763848 6.042410 6.822260 7.420245 2.844734 3.514865 2.853252 0.980071 0.000000 7.056495 3.681249 6.632952 4.114727 3.699874 3.428859 3.464838 4.873150 2.718111 4.100804 5.008500 6.689647 6.758827 6.562353 7.422639 6.542974 3.057815 3.316584 3.395714 0.983780 1.564664 0.000000 2.727655 6.919289 5.151124 4.096542 3.373271 2.724808 3.111179 4.003204 3.498963 6.524887 7.249117 4.645657 3.869525 6.122432 6.940211 0.965132 6.105780 5.253791 6.079519 6.760016 7.011616 6.139044 0.000000 3.073779 6.091094 4.959232 3.502634 2.651209 1.753655 2.233702 3.576522 2.518131 5.747776 6.530250 4.516128 3.876659 5.826896 6.707356 1.550035 5.318777 4.519276 5.322020 5.799919 6.060346 5.160045 0.984289 0.000000 6.435402 4.245912 5.720107 3.014153 3.084741 3.728772 3.641724 3.625137 3.515066 4.858688 5.724898 6.061761 6.132862 5.116629 5.864364 6.857669 1.026378 1.676626 1.624020 1.547186 1.967865 2.092009 6.230568 5.351569 0.000000 2.735466 6.881010 3.261553 2.770374 3.137479 4.263742 4.119153 1.789344 5.104512 7.000514 7.692625 3.713491 3.201764 2.754332 3.275480 5.205687 4.177496 3.465051 3.946498 6.317266 6.453854 6.333971 4.386718 4.267797 4.984071 0.000000 1.754856 6.886702 2.997016 3.145846 3.234361 4.017339 3.859669 2.240471 4.945639 6.866320 7.530300 3.213751 2.510760 3.094108 3.678415 4.418808 4.771109 4.015282 4.490493 6.656392 6.762658 6.543497 3.661314 3.688904 5.459704 0.986826 0.000000 3.210441 7.827914 4.018648 3.296373 3.803765 5.055750 5.009397 2.342809 5.890716 7.963998 8.655041 4.492252 3.926432 3.355041 3.653269 5.754854 4.816936 4.080932 4.684790 7.073294 7.269048 7.116358 4.905038 4.908574 5.678589 0.965656 1.557741 0.000000 6.724388 4.198613 6.896446 4.443997 3.714233 2.764130 3.054237 5.197760 1.797998 4.205104 5.113371 6.710300 6.638243 7.245063 8.179046 5.436284 4.339885 4.221558 4.619519 2.762264 3.157821 1.779665 5.209626 4.247729 3.553097 6.646327 6.611939 7.438168 0.000000 7.400239 5.067131 7.798436 4.975248 4.283282 3.416373 3.873070 5.801020 2.441896 5.060015 5.933341 7.594845 7.463689 8.125501 9.054381 5.830563 5.005185 4.847437 5.410445 3.322851 3.848906 2.374107 5.630386 4.713715 4.191694 7.340314 7.305928 8.077741 0.965283 0.000000 6.955140 3.699425 6.926339 5.164869 4.376407 3.160720 3.225304 5.823670 2.279527 3.565364 4.407208 6.657492 6.679037 7.455641 8.398787 5.564304 4.921698 4.891588 5.028701 3.188811 3.309572 2.270461 5.486589 4.549489 4.125228 7.120396 7.011183 7.968617 0.988898 1.563656 0.000000 4.051007 2.949458 2.968151 4.079695 3.465295 2.722508 1.738761 4.016602 3.127450 2.761091 3.450816 2.743819 3.026887 3.866055 4.801763 4.551061 4.020000 3.895967 3.384518 4.352740 4.002358 4.103230 4.320120 3.646431 4.011832 4.340342 4.116822 5.304271 4.134349 5.070328 4.012388 0.000000 3.489196 3.662946 2.151894 4.447020 3.904587 3.291127 2.355056 4.168942 3.876994 3.400371 3.907488 1.785249 2.173382 3.429702 4.321172 4.474219 4.621660 4.424704 3.904808 5.273409 4.912120 5.062171 4.277849 3.798750 4.778911 4.080785 3.732785 5.019782 5.053300 5.968869 4.929568 0.984604 0.000000 4.909438 2.194092 3.614007 4.913622 4.264076 3.311356 2.364380 4.937542 3.488493 1.835077 2.485637 3.325789 3.758437 4.565370 5.457850 5.095449 4.545142 4.578728 3.889577 4.398047 3.891772 4.128960 5.003756 4.306212 4.366775 5.304279 5.082631 6.269163 4.129223 5.068465 3.788046 0.978303 1.600470 0.000000 7.549185 3.200713 7.144036 6.509445 5.684948 4.268236 4.015008 7.018336 3.605739 2.759641 3.335477 6.757472 6.950748 7.939555 8.864804 6.142386 6.075569 6.164795 5.932864 4.309241 4.051659 3.587693 6.279816 5.433972 5.316762 8.051760 7.843221 8.965784 2.720793 3.187300 1.735873 4.205012 5.021130 3.608173 0.000000 7.389624 3.825849 7.229279 6.815297 5.919692 4.335866 4.116449 7.269662 3.769316 3.184537 3.659505 6.723470 6.858062 8.220507 9.156195 5.696920 6.688885 6.659719 6.522957 5.118833 4.904321 4.336063 5.972547 5.216073 6.000693 8.215697 7.894266 9.121362 3.188560 3.576242 2.250168 4.375358 5.077406 3.802772 0.965232 0.000000 7.171753 2.299757 6.422959 6.327016 5.544400 4.204151 3.735186 6.736040 3.696387 1.779220 2.379887 6.068885 6.370560 7.229418 8.130886 6.153351 5.723340 5.884061 5.429461 4.168599 3.723301 3.598436 6.254091 5.417175 5.043978 7.619873 7.428098 8.561595 3.102541 3.773995 2.217224 3.542925 4.333378 2.818665 0.983203 1.548040 0.000000 5.351375 3.474464 3.355437 3.957049 3.962213 4.325440 3.624424 3.836694 4.601631 4.017880 4.606858 3.901888 4.334295 2.752401 3.489543 6.760523 2.561625 2.992999 1.540445 3.816703 3.377951 4.201956 6.240844 5.556196 2.939887 4.108851 4.483276 4.942280 5.230994 6.137490 5.378660 2.714444 3.024955 3.098751 5.860734 6.381578 5.151575 0.000000 4.760854 2.998606 2.960028 3.798764 3.569529 3.595469 2.787247 3.698394 3.913881 3.345153 3.993947 3.287231 3.701336 2.945613 3.818427 5.917286 2.895003 3.095910 1.998942 3.790910 3.357709 3.945567 5.476439 4.781527 3.104288 4.010744 4.176598 4.930950 4.673036 5.614151 4.736743 1.724083 2.118367 2.166719 5.138113 5.567470 4.424354 0.990857 0.000000 4.973950 4.294565 2.757692 4.076696 4.197425 4.727206 4.030784 3.721967 5.167249 4.741493 5.257464 3.487958 3.919732 1.810494 2.508462 6.834367 3.062935 3.319894 2.087016 4.713270 4.339605 5.078780 6.278066 5.716281 3.664138 3.578887 3.995158 4.354646 6.015858 6.917950 6.193165 3.077263 3.087440 3.600906 6.673141 7.116481 5.948248 0.981665 1.549083 0.000000 7.496372 1.785494 5.679841 5.634835 5.374198 5.121435 4.489014 5.935608 4.852837 2.755009 3.263698 5.908365 6.432466 5.527520 6.226788 7.909570 3.713811 4.457077 3.187656 2.805490 1.843651 3.248884 7.591980 6.715176 3.226065 6.695177 6.954950 7.567578 4.474140 5.293188 4.304463 3.704476 4.444195 3.341752 4.376432 5.170681 3.683209 2.835619 2.875997 3.768365 0.000000 8.386035 2.395159 6.385230 6.477081 6.279320 6.080656 5.454214 6.771706 5.782988 3.370538 3.672112 6.663998 7.250996 6.120697 6.728540 8.867549 4.371234 5.213908 3.866686 3.402528 2.453702 3.957273 8.555882 7.680787 3.897475 7.486466 7.795484 8.332393 5.265402 6.022907 5.064005 4.604648 5.285205 4.186841 5.009729 5.840168 4.327941 3.487633 3.685591 4.352738 0.965615 0.000000 0.965178 7.911359 3.744296 5.033023 4.781633 4.864341 4.723999 4.307523 5.838408 7.606941 8.144974 3.403003 2.444926 4.738502 5.237332 3.561603 6.841735 6.065802 6.505974 8.319140 8.369645 8.001296 3.182569 3.743721 7.364373 3.303268 2.338556 3.546480 7.612686 8.252340 7.840739 4.966170 4.339512 5.791296 8.405232 8.185977 8.043535 6.238080 5.678452 5.789181 8.439508 9.319799 0.000000 6.933620 2.253661 4.943285 5.181285 5.026987 4.994049 4.307843 5.355355 4.900700 3.133403 3.642861 5.291664 5.832041 4.619003 5.283160 7.719995 3.236102 3.985037 2.520025 3.088097 2.260699 3.598393 7.331969 6.508213 3.014763 5.953806 6.269861 6.805172 4.853427 5.722706 4.798078 3.385772 4.003155 3.219809 5.003302 5.717232 4.266004 1.943675 2.186278 2.841257 0.975014 1.552083 7.859960 0.000000 0.988761 6.891144 3.788832 4.034906 3.558406 3.383033 3.362312 3.540763 4.341268 6.565953 7.205844 3.353837 2.433448 4.806628 5.527020 2.265133 5.920920 5.110366 5.687390 7.088037 7.202118 6.663955 1.741790 2.185332 6.285243 3.209430 2.296276 3.717747 6.124019 6.727622 6.369259 3.982744 3.597903 4.806916 7.028951 6.812669 6.763842 5.590989 4.910827 5.374732 7.469050 8.398385 1.562999 7.011878 0.000000 3.537440 6.174716 2.201634 3.795532 4.085887 4.941845 4.454985 2.971643 5.695619 6.386073 6.934462 3.025632 2.994973 0.983849 1.559380 6.190311 4.129724 3.822641 3.513978 6.259611 6.140788 6.447120 5.520964 5.279868 4.963685 1.788029 2.239870 2.379630 7.032893 7.859412 7.347272 3.964815 3.576177 4.799417 8.007774 8.255583 7.389364 3.104228 3.209331 2.281699 5.913443 6.586720 4.142821 5.044432 4.202175 0.000000 H31O15(1+) 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 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.676,1.3959,-.7472;2.8168,-1.005,-1.7833;-2.5046,-1.227,-1.9843;-1.2084,.2441,2.5029;-.7972,.8952,1.8833;.0205,1.8577,.6817;.0581,1.24,-.0852;-2.0281,-.0552,2.0486;.9566,1.9932,.9422;2.649,-.2355,-2.3725;2.9231,-.5077,-3.2571;-2.3714,-.3893,-2.4682;-2.8649,.2704,-1.9389;-2.6311,-2.5938,-.6639;-3.2404,-3.339,-.7321;-1.9046,4.0692,-.5873;.4451,-1.6597,2.2616;-.2347,-.8873,2.408;.2592,-2.013,1.3165;2.8333,-.7848,1.9223;2.9972,-1.2479,1.0743;2.8274,.1744,1.7038;-2.1159,3.4555,.1269;-1.2736,2.986,.3243;1.388,-1.2579,2.2069;-3.426,-.62,1.0849;-3.5963,.1232,.4584;-4.2326,-.7143,1.6074;2.7246,1.893,1.2533;3.1656,2.5204,1.8396;3.1635,1.982,.3716;.0978,.0555,-1.3575;-.7136,-.0366,-1.9076;.8854,.0247,-1.9369;3.8352,1.9783,-1.229;3.5234,2.7543,-1.711;3.4311,1.2092,-1.6893;.0678,-2.3835,-.1664;.1023,-1.4973,-.6084;-.8562,-2.6789,-.317;2.8813,-2.2273,-.4834;3.4771,-2.9785,-.5976;-4.5614,1.7245,-.9463;1.9818,-2.5993,-.4269;-3.1484,2.1805,-.458;-3.0061,-1.9922,.0182; 0.3427676 0.2236232 0.2032094 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. One-electron integral symmetry used in STVInt NBasis= 864 RedAO= T EigKep= 6.22D-05 NBF= 864 NBsUse= 864 1.00D-06 EigRej= -1.00D+00 NBFU= 864 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 943 943 943 943 943 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.68682275163 -1147.71426223180 -0.027439480170 -1147.71435985322 -0.000097621422 -1147.71437762263 -0.000017769407 -1147.71438650087 -0.000008878239 -1147.71438657711 -0.000000076247 -1147.71438661091 -0.000000033792 -1147.71438661102 -0.000000000113 -1147.71438661126 -0.000000000236 -1147.71438661 9 1.143627033443e+03 -5.645735883005e+03 1.878335144624e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322783408 LenY= 11321872338 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. PT4518.300S Tue Nov 5 16:58:17 2024 -19.16780 -19.14205 -19.13468 -19.13457 -19.13219 -19.13179 -19.13174 -19.12856 -19.12689 -19.12579 -19.12554 -19.12429 -19.12396 -19.12017 -19.11691 -1.07307 -1.03551 -1.03219 -1.02710 -1.02433 -1.02177 -1.02091 -1.01820 -1.01204 -1.01100 -1.00783 -1.00424 -1.00231 -0.99763 -0.99325 -0.56825 -0.56197 -0.55554 -0.54855 -0.54714 -0.54323 -0.54105 -0.53870 -0.53628 -0.53530 -0.53442 -0.53244 -0.53220 -0.52758 -0.52607 -0.52325 -0.44793 -0.44371 -0.43985 -0.43221 -0.42693 -0.41942 -0.41716 -0.40609 -0.40268 -0.39938 -0.39499 -0.39162 -0.38664 -0.37949 -0.36907 -0.34044 -0.33734 -0.33629 -0.33398 -0.33288 -0.33199 -0.33076 -0.32877 -0.32683 -0.32586 -0.32550 -0.32417 -0.31944 -0.31937 -0.00506 0.01624 0.02939 0.04101 0.04711 0.05716 0.06308 0.07012 0.08025 0.08648 0.09201 0.09654 0.10433 0.10874 0.11016 0.11955 0.12202 0.12747 0.12910 0.13240 0.13986 0.14460 0.14679 0.14838 0.15803 0.16039 0.16619 0.16774 0.16971 0.17615 0.17960 0.18484 0.18738 0.18991 0.19519 0.19735 0.19973 0.20232 0.21051 0.21566 0.22195 0.22330 0.22644 0.22849 0.23032 0.23554 0.24223 0.24391 0.24932 0.25143 0.25224 0.25813 0.26074 0.26315 0.26523 0.26804 0.27232 0.27395 0.27428 0.27750 0.28494 0.28720 0.29151 0.29470 0.29749 0.30036 0.30237 0.30355 0.30991 0.31452 0.31545 0.32779 0.33515 0.35457 0.35868 0.36960 0.37926 0.38902 0.39465 0.40038 0.42584 0.43562 0.44184 0.44547 0.45441 0.45709 0.45986 0.46435 0.47990 0.48362 0.48860 0.49094 0.49421 0.49564 0.50416 0.50561 0.50788 0.52182 0.52471 0.52670 0.53332 0.54350 0.54484 0.54719 0.55137 0.55274 0.55917 0.56524 0.56594 0.57043 0.57575 0.58028 0.58171 0.58814 0.59493 0.60029 0.60522 0.61403 0.62673 0.63216 0.63726 0.64740 0.65043 0.65375 0.65889 0.66859 0.67465 0.67695 0.68823 0.69251 0.69843 0.70140 0.70845 0.72096 0.72562 0.73129 0.74305 0.75218 0.76330 0.76893 0.77855 0.78091 0.79167 0.80506 0.80769 0.81676 0.81817 0.82205 0.82830 0.83398 0.83517 0.84111 0.84509 0.85374 0.85834 0.85877 0.86283 0.86934 0.87293 0.88061 0.88169 0.88684 0.89208 0.89304 0.89735 0.90289 0.90999 0.91239 0.91469 0.91948 0.92487 0.92685 0.93174 0.93576 0.94357 0.94760 0.95034 0.95437 0.95587 0.96517 0.97332 0.97479 0.97779 0.98144 0.98503 0.99089 1.00105 1.00541 1.01114 1.01862 1.01978 1.02334 1.03246 1.03473 1.03690 1.04224 1.04854 1.04988 1.05629 1.06077 1.06360 1.06757 1.07340 1.07882 1.08491 1.09424 1.09550 1.09778 1.10396 1.10550 1.11202 1.11596 1.11868 1.12718 1.12941 1.13732 1.14482 1.14820 1.15042 1.16052 1.16743 1.16998 1.17313 1.17620 1.18294 1.18682 1.19275 1.20510 1.20849 1.21812 1.21949 1.22354 1.22771 1.23627 1.24437 1.25194 1.25642 1.25879 1.26558 1.27295 1.27647 1.28714 1.29065 1.29651 1.30331 1.31807 1.32370 1.32702 1.33104 1.34048 1.34346 1.34751 1.35919 1.36415 1.37534 1.37597 1.38479 1.38733 1.39744 1.40430 1.40665 1.41598 1.42550 1.43401 1.44018 1.44925 1.45652 1.46278 1.47732 1.48206 1.48973 1.50105 1.50414 1.51909 1.52634 1.53008 1.53999 1.54954 1.55612 1.55762 1.56169 1.57162 1.57601 1.57972 1.58215 1.58554 1.59176 1.59746 1.60518 1.60980 1.61450 1.63323 1.63990 1.65227 1.65800 1.66738 1.67348 1.69534 1.70448 1.72489 1.73593 1.74353 1.75324 1.75921 1.76373 1.77832 1.79065 1.80097 1.80719 1.81697 1.82422 1.85122 1.85294 1.87722 1.88806 1.90829 1.93845 1.93948 1.96481 1.97661 2.00153 2.02340 2.05028 2.05575 2.06836 2.09548 2.12438 2.13806 2.13991 2.15840 2.17588 2.20150 2.20706 2.21706 2.23188 2.23484 2.23801 2.24494 2.24881 2.26407 2.27950 2.28699 2.29034 2.32419 2.33079 2.35880 2.36872 2.39064 2.42889 2.45348 2.70615 2.72662 2.73901 2.74524 2.74859 2.76172 2.76318 2.77582 2.78101 2.79448 2.79964 2.80089 2.81387 2.82378 2.83252 2.84240 2.86239 2.87806 2.88770 2.90945 2.91863 2.92474 2.94693 2.95550 2.97305 2.97855 3.01382 3.04882 3.07275 3.10025 3.10668 3.11390 3.13159 3.14058 3.14919 3.17784 3.18056 3.18728 3.19542 3.21001 3.21117 3.21686 3.23599 3.24326 3.25245 3.25724 3.26864 3.27739 3.28048 3.28641 3.29991 3.30331 3.30669 3.31532 3.32286 3.33167 3.33556 3.33874 3.35728 3.36125 3.37490 3.38099 3.38705 3.39516 3.39841 3.40714 3.40807 3.41431 3.42358 3.42784 3.43418 3.44867 3.44927 3.45445 3.45743 3.46415 3.46864 3.46940 3.47456 3.48162 3.49401 3.49646 3.50284 3.50487 3.51648 3.52695 3.53452 3.53807 3.54348 3.54750 3.54927 3.55478 3.56588 3.57412 3.57697 3.57956 3.59187 3.59440 3.59738 3.61097 3.61406 3.63953 3.65059 3.65773 3.69305 3.70041 3.78413 3.81106 3.81580 3.82669 3.83974 3.84998 3.86720 3.88651 3.94089 3.95420 3.96270 3.97178 3.98619 4.00700 4.01430 4.02438 4.02976 4.03426 4.04290 4.04857 4.06407 4.07401 4.08256 4.08918 4.09345 4.11249 4.11808 4.13446 4.14144 4.15378 4.16135 4.17771 4.17904 4.19308 4.19779 4.20935 4.21304 4.22173 4.23242 4.23629 4.25480 4.25876 4.26814 4.27858 4.28780 4.31288 4.33234 4.33566 4.34852 4.35449 4.36108 4.38324 4.39091 4.39394 4.40090 4.41255 4.42594 4.43238 4.46290 4.46759 4.47274 4.51588 4.62878 4.63707 4.64140 4.64624 4.64858 4.65229 4.65625 4.66676 4.68376 4.72875 4.75114 4.75255 4.75740 4.77154 4.78615 4.83365 4.84111 4.84369 4.84607 4.85759 4.86682 4.87018 4.87786 4.88670 4.89327 4.89541 4.90292 4.92602 4.92985 4.93727 4.95557 5.03780 5.04019 5.05480 5.06385 5.06644 5.11470 5.12704 5.12897 5.14579 5.15691 5.16685 5.17546 5.17980 5.19555 5.20174 5.21032 5.22223 5.22377 5.24156 5.24637 5.25221 5.25368 5.26662 5.27433 5.27614 5.27698 5.28945 5.29572 5.29985 5.30327 5.31212 5.31738 5.32136 5.32376 5.33326 5.34305 5.34438 5.35249 5.35495 5.35997 5.36489 5.37623 5.38099 5.38716 5.39499 5.39844 5.40000 5.40751 5.41252 5.41881 5.42325 5.42989 5.44072 5.44254 5.44801 5.45042 5.45301 5.45817 5.46252 5.47071 5.48231 5.48660 5.49171 5.49784 5.51860 5.51990 5.52932 5.55285 5.55702 5.56162 5.56704 5.57134 5.57424 5.57545 5.57778 5.57975 5.58249 5.58715 5.58901 5.59089 5.59308 5.60362 5.60530 5.60927 5.61485 5.62931 5.63603 5.64516 5.65361 5.65867 5.66907 5.68781 5.69901 5.70350 5.71209 5.72136 5.72218 5.73626 5.75604 5.76196 5.76969 5.77375 5.77888 5.79340 5.80793 5.81535 5.83154 5.83867 5.87158 5.87875 5.88875 5.91106 5.92123 5.93650 5.94970 5.96359 5.99673 6.00734 6.02444 6.73744 6.78607 6.93335 6.93592 6.95349 6.96074 6.97349 6.97926 6.98253 6.98665 6.98993 6.99072 7.00192 7.00401 7.01208 7.01636 7.02019 7.02192 7.03541 7.04226 7.04715 7.05165 7.07895 7.09628 7.10232 7.11380 7.12375 7.14415 7.16348 7.17906 7.22645 14.36545 14.36972 14.37931 14.38613 14.38819 14.38918 14.39058 14.39443 14.39545 14.39779 14.39916 14.40072 14.40360 14.40945 14.41531 14.41750 14.42142 14.42656 14.42922 14.43324 14.43562 14.43645 14.44050 14.44320 14.44606 14.44660 14.45363 14.45600 14.45932 14.46823 14.46984 14.47587 14.47727 14.47899 14.48370 14.49037 14.49964 14.50823 14.51192 14.51739 14.52564 14.52822 14.53961 14.55217 14.55642 14.66233 14.66585 14.66904 14.67005 14.67424 14.67849 14.67922 14.68239 14.69536 14.70398 14.70825 14.71029 14.71148 14.76282 14.84347 14.89278 15.04249 15.04964 15.05154 15.05367 15.05560 15.05717 15.05845 15.06221 15.06374 15.06659 15.06933 15.08643 15.08700 15.10081 49.99973 50.01058 50.01526 50.02187 50.02929 50.03949 50.04509 50.05496 50.06460 50.07247 50.08524 50.09620 50.10835 50.11406 50.15544 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.778039 0.453931 0.375418 -0.956234 0.486828 -0.882253 0.463989 0.466497 0.440970 -0.741428 0.303476 -0.814659 0.427655 -0.722050 0.318532 0.299459 -0.863355 0.613429 0.616332 -0.902755 0.433553 0.476895 -0.808647 0.479715 0.572362 -0.777401 0.489690 0.305303 -0.784162 0.303294 0.495838 -0.910062 0.469113 0.412499 -0.796280 0.295224 0.484238 -0.985251 0.571839 0.438606 -0.670835 0.319397 0.298352 0.355847 0.492914 0.432220 1.00000 -1.4772 -2.1508 -4.7008 5.3764 -42.6182 -62.2375 -101.5028 4.0225 -15.1221 -1.2998 26.1680 6.5487 -32.7167 4.0225 -15.1221 -1.2998 -192.9694 -10.1903 -49.0353 24.8887 -43.1280 -19.6355 57.3414 17.0387 -50.5554 56.2229 -2789.0089 -1498.2735 -1543.6656 -106.7380 -145.6007 111.1749 -64.2501 -242.1717 30.5684 -503.4378 -764.9054 -524.2436 36.8705 68.3347 55.1739 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GASCONES LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF18 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.7143866 RMSD=3.176e-09 Dipole=-2.0975291,0.2436669,-0.123325 Quadrupole=-20.3713541,18.1642362,2.2071179,12.8635342,7.5603284,-5.9736841 PG=C01 [X(H31O15)] 0 -1.5454744826 -2.2879047714 2.8949265448 0 -0.7498371263 2.9786156917 -1.6466381927 0 -3.112581693 -1.3607427584 0.3519104776 0 1.7098777673 -2.1933135125 0.1796716727 0 1.6031394327 -1.375438499 0.7242956238 0 1.289944262 0.1511334676 1.5054767752 0 0.429133871 0.4140943206 1.1043116011 0 0.8913954076 -2.7144876026 0.3419498236 0 1.9304261562 0.8248423366 1.191726646 0 -1.0157327746 3.3339187999 -0.7688350057 0 -1.749582669 3.9389452239 -0.933424229 0 -3.1451994559 -0.7934756721 1.1461573317 0 -2.6476908924 -1.3010558093 1.8197939838 0 -2.5799254213 -2.4805244212 -1.0936651983 0 -3.162066995 -3.1370131658 -1.495314879 0 0.3079980256 -0.2314674232 4.5215035105 0 1.4395631503 -1.1911932426 -2.1310426828 0 1.586198792 -1.62977019 -1.2003009379 0 0.4417562466 -0.9551329035 -2.1686684836 0 2.4362047757 1.170450757 -2.2470089447 0 1.616478854 1.6177705977 -2.5444872558 0 2.6163809036 1.5194371378 -1.3450290262 0 0.5873476345 -0.9230670222 3.9090224617 0 0.9075554153 -0.4480416766 3.1086214302 0 1.9207034357 -0.2846626636 -2.1436280665 0 -0.6829810147 -3.521252811 0.6106909689 0 -0.9910126246 -3.1557170502 1.4740133109 0 -0.6022660723 -4.4745529357 0.7418218063 0 2.8533229794 2.0987349865 0.320948388 0 3.7567567487 2.3240618439 0.575519139 0 2.3246312937 2.9296503977 0.4102986096 0 -1.0687751998 0.7911550021 0.3059493525 0 -1.88517045 0.3779881449 0.6695929674 0 -1.252164285 1.7259579648 0.0832625369 0 1.2525044223 4.2932641155 0.4763064891 0 1.0215851101 4.4772830085 1.3952658791 0 0.4150249755 3.9985090701 0.0538899468 0 -1.0139650074 -0.4553749697 -2.1047283519 0 -1.0322276675 0.021651244 -1.2364479198 0 -1.6185785803 -1.2153638938 -1.9614603365 0 -0.1035111709 2.0632037199 -3.0366997938 0 -0.2485305239 2.4215810568 -3.9215431228 0 -1.9378592311 -2.8332858449 3.5878639921 0 -0.5545803421 1.1990609104 -3.0155964996 0 -0.7960524148 -1.8007141566 3.317608115 0 -1.9297980115 -2.9826870402 -0.5522540095