Gaussian 16 GINC-HAMILTON35 APULGAR Optimization metconazole_trans CONF13 octanol EM64L-G16RevC.01 30-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 85 85 630 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C17H23ClN3O)] C1[X(C17H23ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 297.6543999999998 1 1 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s5;/rC:-5.084,-3.3574,-.5506;2.1307,1.0957,1.8872;1.367,2.9422,.1338;.1988,3.2285,-.4638;.5559,4.5736,1.2025;2.0751,.5898,.5664;3.2549,-.3972,.3105;.7811,-.2702,.3887;2.7151,-1.6774,.9594;1.2474,-1.7371,.5444;2.2076,1.8385,-.3126;-.0427,-.0765,-.8936;4.5704,.049,.937;3.4804,-.6294,-1.1864;-1.3065,-.891,-.8456;1.5937,3.7494,1.1444;-1.4662,-2.0458,-1.6044;-2.3505,-.5096,-.0042;-2.6237,-2.8091,-1.5246;-3.5126,-1.2571,.0913;-.2867,4.226,.2002;-3.6368,-2.4094,-.6703;.122,-.0009,1.2194;2.811,-1.62,2.0486;3.2772,-2.5605,.6497;1.1519,-2.263,-.4082;.6364,-2.2872,1.2601;1.9524,1.6482,-1.3512;3.2348,2.2032,-.2884;.5406,-.36,-1.7724;-.3151,.9715,-1.0207;4.9262,.9977,.5275;4.5061,.1557,2.0196;5.346,-.6921,.7333;4.209,-1.4301,-1.3267;2.5777,-.9238,-1.7218;3.8833,.2549,-1.6843;1.9829,.3845,2.5207;2.4587,3.7622,1.7856;-.6768,-2.3623,-2.2756;-2.2597,.3924,.5901;-2.727,-3.7046,-2.1229;-4.3112,-.9425,.75;-1.22,4.723,-.0054;.4278,5.3238,1.8726; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6517856/Gau-1210481.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6517856/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 metconazole_trans CONF13 octanol 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 45 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7342 1.4155 0.9638 1.3431 1.4575 1.3131 1.2929 1.3265 1.3548 1.014 1.5593 1.5638 1.5327 1.5334 1.5239 1.5316 1.5471 1.5364 1.0941 1.5264 1.095 1.0917 1.0923 1.0901 1.0862 1.0904 1.5043 1.0923 1.0902 1.0928 1.0897 1.0919 1.0915 1.0901 1.0919 1.391 1.3941 1.0768 1.3889 1.0834 1.385 1.084 1.3842 1.0819 1.3868 1.0819 1.0772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 6 4 4 11 3 16 16 21 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 45 45 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 110.0992 121.7878 111.2005 126.991 105.2166 107.1411 125.9819 126.8764 110.4601 109.5753 103.9215 105.0301 110.8645 117.0258 101.1092 113.6037 111.5793 111.9868 109.8045 108.6053 105.1051 117.9796 106.0734 111.4201 109.7872 106.2373 104.8379 110.2649 111.9675 110.9007 112.7295 106.2256 106.2669 110.0206 112.0637 109.8781 112.347 106.2962 113.0453 106.8615 106.4546 112.6607 109.9503 107.5243 110.8286 110.6349 110.6413 109.4942 108.3222 106.8076 112.4087 112.7086 109.7429 107.8435 106.7458 107.0809 109.5828 113.5166 112.156 106.9498 106.8137 107.4777 121.9114 120.0187 118.0587 106.2962 127.1789 126.5071 121.3761 119.7897 118.8341 121.491 119.7225 118.7863 119.1242 120.1797 120.696 119.057 120.2893 120.6536 110.1455 125.6775 124.1758 119.7023 119.4092 120.8883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 45 45 16 16 45 45 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 4 4 11 11 11 11 11 11 16 16 16 16 21 21 16 16 16 16 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 8 11 21 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 3 39 4 44 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 -65.614 49.6276 175.4309 178.4189 -0.0342 -100.862 23.6398 138.3224 77.3323 -158.1659 -43.4833 -0.0562 -178.5929 -178.41 3.0534 0.1109 179.7297 0.1206 178.6701 -179.607 -1.0575 -0.1485 -179.7743 179.576 -0.0498 80.6081 -39.5362 -162.7144 -37.4555 -157.5998 79.222 -164.7454 75.1103 -48.0679 -99.2206 135.9082 17.0544 19.4402 -105.431 135.7152 142.8721 18.001 -100.8529 -45.3249 -166.6031 73.4841 -164.0028 74.719 -45.1937 75.6016 -45.6766 -165.5894 41.7656 -77.6552 164.3038 163.0536 43.6329 -74.4082 -76.2094 164.3699 46.3289 -62.2562 59.8752 179.1161 -176.034 -53.9027 65.3383 62.536 -175.3326 -56.0917 -171.7544 -52.2648 69.7979 -60.4911 58.9985 -178.9388 62.2674 -178.243 -56.1803 6.4107 -112.4907 129.479 135.3054 16.404 -101.6264 -107.285 133.8136 15.7832 -175.1773 63.1691 -54.997 63.1284 -58.5252 -176.6913 -56.4098 -178.0634 63.7705 -30.4671 88.5278 -153.3572 88.5265 -152.4786 -34.3635 -152.5096 -33.5147 84.6004 -106.4151 72.3391 15.9056 -165.3402 132.0319 -49.2139 178.2516 -1.874 -0.5261 179.3484 -178.212 1.9485 0.5897 -179.2498 -0.0448 -179.9336 -179.9204 0.1908 -0.0798 -179.9379 179.7612 -0.0969 -179.5724 0.5772 0.3158 -179.5346 179.6332 -0.5159 -0.5093 179.3416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 652 A 630 A 993 652 1994.3506806020 45 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=131 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= 630 RedAO= T EigKep= 1.17D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 8.66D-07 NBFU= 628 Berny optimization. local minimum Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00241 0.00374 0.00387 0.00405 0.00480 0.00705 0.00896 0.01074 0.01577 0.01745 0.02135 0.02218 0.02230 0.02250 0.02261 0.02270 0.02277 0.02281 0.02329 0.02395 0.02441 0.02602 0.02733 0.02877 0.03809 0.04144 0.04245 0.04316 0.04747 0.04924 0.04957 0.05177 0.05233 0.05333 0.05351 0.05404 0.05554 0.05675 0.05706 0.05741 0.06261 0.06438 0.07135 0.07265 0.07388 0.07474 0.09314 0.09660 0.09994 0.10358 0.10895 0.12627 0.13120 0.13536 0.15113 0.15642 0.15936 0.15987 0.15997 0.16000 0.16001 0.16002 0.16004 0.16009 0.16019 0.16058 0.16136 0.16407 0.16906 0.18770 0.20302 0.20683 0.21986 0.22211 0.22537 0.23438 0.24077 0.24882 0.25000 0.25752 0.26146 0.26927 0.27354 0.27986 0.28752 0.29280 0.29557 0.30054 0.30539 0.32521 0.33387 0.34136 0.34276 0.34453 0.34474 0.34534 0.34562 0.34609 0.34631 0.34666 0.34776 0.34819 0.34858 0.35012 0.35345 0.35526 0.35591 0.35690 0.35758 0.35834 0.36339 0.36635 0.37289 0.38937 0.42911 0.43116 0.43319 0.45306 0.47082 0.47399 0.47855 0.48107 0.49210 0.52136 0.54708 0.55977 0.61222 0.64793 -3.28528973e-08 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 3.34435 2.72731 1.82281 2.58473 2.78411 2.49891 2.46422 2.52774 2.58134 1.91875 2.97424 2.96962 2.90481 2.91780 2.89429 2.91418 2.94097 2.91939 2.06608 2.89906 2.07156 2.06524 2.06502 2.06254 2.05081 2.05865 2.85744 2.06545 2.06116 2.06880 2.06199 2.06801 2.06682 2.06222 2.06647 2.64143 2.64674 2.03233 2.63638 2.04960 2.63122 2.05094 2.62542 2.04661 2.63012 2.04673 2.03627 1.91368 2.12106 1.93726 2.22484 1.83071 1.87189 2.19521 2.21608 1.92032 1.90416 1.80736 1.83947 1.94117 2.05069 1.75821 1.97803 1.94931 1.95664 1.92121 1.89783 1.83448 2.04197 1.84651 1.95862 1.91508 1.86261 1.83081 1.91401 1.95081 1.93339 1.97166 1.86396 1.85183 1.91438 1.95350 1.91728 1.96603 1.86124 1.98368 1.85313 1.85682 1.95979 1.90856 1.89718 1.94944 1.92060 1.91969 1.91089 1.89279 1.86846 1.95288 1.95352 1.91064 1.88624 1.87330 1.88428 1.90518 1.97276 1.94888 1.87588 1.87237 1.88476 2.12165 2.09881 2.06254 1.85868 2.20731 2.21719 2.11854 2.08902 2.07562 2.11954 2.08819 2.07545 2.07404 2.10542 2.10373 2.07311 2.10680 2.10327 1.92622 2.19082 2.16614 2.08297 2.08162 2.11860 -1.11390 0.89610 3.09308 -3.13976 -0.00519 -1.92188 0.24113 2.26005 1.22797 -2.89221 -0.87328 0.00485 -3.13317 3.13891 0.00088 0.00344 -3.14115 -0.00258 3.13542 -3.13977 -0.00177 -0.00063 -3.13928 3.13648 -0.00217 1.41148 -0.68172 -2.83253 -0.63911 -2.73231 1.40007 -2.87941 1.31057 -0.84024 -1.74972 2.34743 0.27635 0.31177 -1.87427 2.33784 2.48486 0.29883 -1.77225 -0.85313 -2.95709 1.21870 -2.91491 1.26431 -0.84309 1.24697 -0.85700 -2.96439 0.73439 -1.34259 2.87689 2.84288 0.76590 -1.29781 -1.32544 2.88077 0.81707 -1.11409 1.00612 3.09466 -3.09012 -0.96990 1.11864 1.06478 -3.09819 -1.00965 -2.99592 -0.90933 1.21998 -1.05810 1.02849 -3.12538 1.09159 -3.10501 -0.97569 0.14403 -1.92591 2.29504 2.38127 0.31133 -1.75091 -1.83432 2.37893 0.31669 -3.10873 1.04827 -1.00607 1.05201 -1.07418 -3.12852 -1.04632 3.11067 1.05634 -0.55820 1.50983 -2.70131 1.50570 -2.70946 -0.63741 -2.68717 -0.61914 1.45291 -1.84964 1.27092 0.28214 -2.88048 2.31522 -0.84740 3.11811 -0.02560 -0.00287 3.13660 -3.11787 0.02575 0.00340 -3.13617 -0.00116 3.14040 -3.14065 0.00091 0.00013 -3.13878 3.13971 0.00080 -3.14038 0.00486 0.00125 -3.13670 3.14088 -0.00435 -0.00339 3.13456 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 0.00012 -0.00000 0.00006 -0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00010 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00006 -0.00005 0.00004 0.00007 -0.00001 0.00002 0.00004 0.00003 -0.00002 -0.00002 -0.00004 0.00002 -0.00003 0.00005 -0.00004 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00004 0.00000 0.00001 -0.00002 -0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00003 0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00004 -0.00087 -0.00086 -0.00093 0.00001 0.00002 0.00011 0.00011 0.00007 0.00010 0.00010 0.00005 0.00004 0.00004 0.00005 0.00005 -0.00007 0.00003 -0.00008 -0.00008 -0.00005 -0.00005 0.00010 -0.00000 0.00006 -0.00003 0.00003 0.00002 0.00002 0.00007 0.00006 0.00007 0.00001 0.00000 0.00001 0.00002 0.00008 0.00006 0.00001 0.00007 0.00006 0.00013 0.00019 0.00018 0.00003 0.00003 0.00005 0.00002 0.00002 0.00004 -0.00009 -0.00009 -0.00006 -0.00015 -0.00017 -0.00013 -0.00009 -0.00012 -0.00008 -0.00018 -0.00020 -0.00016 -0.00022 -0.00019 -0.00020 -0.00025 -0.00022 -0.00023 -0.00018 -0.00015 -0.00016 -0.00014 -0.00015 -0.00014 -0.00012 -0.00013 -0.00011 -0.00018 -0.00020 -0.00018 -0.00009 -0.00011 -0.00009 -0.00014 -0.00016 -0.00013 -0.00017 -0.00018 -0.00016 -0.00012 -0.00012 -0.00009 -0.00009 -0.00008 -0.00006 -0.00007 -0.00007 -0.00005 0.00015 0.00015 0.00013 0.00016 0.00016 0.00014 0.00012 0.00013 0.00011 -0.00056 -0.00048 -0.00055 -0.00047 -0.00060 -0.00052 0.00013 0.00015 0.00006 0.00007 -0.00012 -0.00013 -0.00004 -0.00005 -0.00002 0.00002 -0.00004 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00007 -0.00007 0.00003 0.00004 0.00004 0.00004 -0.00010 -0.00008 -0.00000 -0.00005 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00005 0.00007 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00002 0.00002 0.00001 -0.00003 0.00001 0.00000 -0.00000 0.00000 -0.00004 0.00007 0.00004 -0.00002 -0.00008 0.00003 0.00001 -0.00006 -0.00003 0.00001 0.00002 0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00003 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00002 0.00002 -0.00004 -0.00022 -0.00022 -0.00012 0.00004 0.00007 -0.00007 -0.00006 -0.00004 -0.00011 -0.00010 -0.00008 -0.00011 -0.00003 -0.00008 0.00000 -0.00001 -0.00004 0.00010 0.00002 0.00008 0.00000 -0.00006 -0.00002 -0.00004 -0.00001 0.00002 0.00002 0.00004 -0.00004 -0.00003 -0.00002 -0.00000 0.00000 0.00001 0.00006 0.00003 0.00004 0.00004 0.00001 0.00002 -0.00007 -0.00010 -0.00008 -0.00021 -0.00022 -0.00021 -0.00014 -0.00016 -0.00015 -0.00007 -0.00009 -0.00008 0.00003 0.00003 -0.00000 -0.00003 -0.00003 -0.00006 0.00005 0.00005 0.00002 -0.00002 -0.00005 -0.00004 -0.00001 -0.00003 -0.00002 -0.00007 -0.00010 -0.00009 -0.00012 -0.00013 -0.00013 -0.00011 -0.00012 -0.00012 -0.00006 -0.00006 -0.00006 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00010 0.00009 0.00007 0.00008 0.00007 0.00005 0.00008 0.00008 0.00006 0.00001 -0.00000 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 0.00006 0.00017 0.00014 0.00017 0.00014 0.00020 0.00017 -0.00008 -0.00008 -0.00005 -0.00005 0.00008 0.00008 0.00005 0.00005 0.00001 -0.00004 0.00001 -0.00004 -0.00001 -0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00008 0.00008 -0.00004 -0.00003 -0.00004 -0.00004 0.00000 0.00004 -0.00000 0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00004 -0.00004 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -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 -0.00001 -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 -0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00004 -0.00002 0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00109 -0.00107 -0.00106 0.00005 0.00009 0.00004 0.00005 0.00003 -0.00001 0.00000 -0.00002 -0.00007 0.00001 -0.00003 0.00006 -0.00008 -0.00002 0.00002 -0.00006 0.00004 -0.00005 0.00004 -0.00003 0.00002 -0.00004 0.00005 0.00004 0.00006 0.00004 0.00003 0.00005 0.00001 0.00001 0.00002 0.00008 0.00010 0.00011 0.00005 0.00007 0.00008 0.00007 0.00009 0.00010 -0.00018 -0.00020 -0.00016 -0.00012 -0.00014 -0.00011 -0.00016 -0.00017 -0.00014 -0.00012 -0.00014 -0.00013 -0.00012 -0.00015 -0.00014 -0.00013 -0.00015 -0.00015 -0.00024 -0.00023 -0.00023 -0.00026 -0.00025 -0.00025 -0.00026 -0.00025 -0.00025 -0.00026 -0.00028 -0.00027 -0.00023 -0.00025 -0.00024 -0.00024 -0.00026 -0.00024 -0.00012 -0.00013 -0.00012 -0.00013 -0.00014 -0.00013 -0.00017 -0.00018 -0.00017 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00015 0.00015 0.00015 0.00018 0.00018 0.00018 0.00017 0.00017 0.00016 -0.00039 -0.00034 -0.00038 -0.00033 -0.00040 -0.00035 0.00005 0.00007 0.00000 0.00002 -0.00004 -0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 3.34435 2.72735 1.82280 2.58475 2.78408 2.49890 2.46421 2.52774 2.58134 1.91875 2.97420 2.96959 2.90481 2.91781 2.89427 2.91419 2.94098 2.91939 2.06608 2.89907 2.07155 2.06524 2.06502 2.06254 2.05082 2.05866 2.85745 2.06544 2.06116 2.06880 2.06198 2.06801 2.06682 2.06222 2.06647 2.64142 2.64674 2.03234 2.63638 2.04960 2.63122 2.05094 2.62541 2.04661 2.63012 2.04673 2.03627 1.91368 2.12106 1.93727 2.22483 1.83070 1.87188 2.19521 2.21608 1.92028 1.90417 1.80736 1.83950 1.94116 2.05070 1.75824 1.97801 1.94930 1.95664 1.92121 1.89783 1.83448 2.04197 1.84655 1.95860 1.91509 1.86258 1.83084 1.91402 1.95079 1.93340 1.97164 1.86396 1.85184 1.91437 1.95350 1.91729 1.96602 1.86124 1.98369 1.85314 1.85682 1.95979 1.90856 1.89715 1.94946 1.92061 1.91969 1.91087 1.89278 1.86845 1.95288 1.95351 1.91064 1.88625 1.87329 1.88428 1.90517 1.97277 1.94891 1.87587 1.87237 1.88475 2.12164 2.09883 2.06253 1.85869 2.20732 2.21718 2.11854 2.08902 2.07562 2.11954 2.08820 2.07545 2.07404 2.10541 2.10373 2.07311 2.10679 2.10328 1.92622 2.19083 2.16613 2.08297 2.08162 2.11860 -1.11499 0.89502 3.09202 -3.13971 -0.00509 -1.92184 0.24118 2.26008 1.22796 -2.89221 -0.87331 0.00478 -3.13316 3.13888 0.00094 0.00336 -3.14116 -0.00256 3.13536 -3.13973 -0.00181 -0.00060 -3.13931 3.13650 -0.00221 1.41153 -0.68168 -2.83247 -0.63907 -2.73228 1.40012 -2.87940 1.31058 -0.84022 -1.74964 2.34753 0.27646 0.31181 -1.87419 2.33792 2.48493 0.29892 -1.77216 -0.85330 -2.95729 1.21853 -2.91503 1.26417 -0.84319 1.24682 -0.85717 -2.96453 0.73427 -1.34273 2.87676 2.84275 0.76575 -1.29795 -1.32557 2.88062 0.81692 -1.11433 1.00589 3.09443 -3.09038 -0.97016 1.11839 1.06453 -3.09844 -1.00990 -2.99619 -0.90962 1.21972 -1.05834 1.02824 -3.12562 1.09135 -3.10526 -0.97593 0.14392 -1.92604 2.29492 2.38114 0.31118 -1.75104 -1.83448 2.37875 0.31652 -3.10875 1.04824 -1.00608 1.05200 -1.07419 -3.12852 -1.04631 3.11068 1.05635 -0.55805 1.50997 -2.70116 1.50588 -2.70928 -0.63723 -2.68700 -0.61897 1.45308 -1.85004 1.27058 0.28176 -2.88081 2.31483 -0.84775 3.11817 -0.02553 -0.00287 3.13662 -3.11791 0.02570 0.00340 -3.13617 -0.00117 3.14039 -3.14067 0.00088 0.00012 -3.13879 3.13970 0.00080 -3.14037 0.00486 0.00127 -3.13669 3.14088 -0.00435 -0.00339 3.13456 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001459 0.000243 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.601484e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 45 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7698 1.4432 0.9646 1.3678 1.4733 1.3224 1.304 1.3376 1.366 1.0154 1.5739 1.5715 1.5372 1.544 1.5316 1.5421 1.5563 1.5449 1.0933 1.5341 1.0962 1.0929 1.0928 1.0914 1.0852 1.0894 1.5121 1.093 1.0907 1.0948 1.0912 1.0943 1.0937 1.0913 1.0935 1.3978 1.4006 1.0755 1.3951 1.0846 1.3924 1.0853 1.3893 1.083 1.3918 1.0831 1.0775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 6 4 4 11 3 16 16 21 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 45 45 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 109.6458 121.528 110.997 127.4737 104.8921 107.2513 125.7763 126.9718 110.0265 109.1002 103.5542 105.394 111.2207 117.4956 100.7381 113.3327 111.687 112.1073 110.0773 108.7376 105.108 116.9965 105.7972 112.2207 109.726 106.7195 104.8978 109.6645 111.7731 110.7753 112.9678 106.7968 106.1019 109.6858 111.9274 109.852 112.645 106.6412 113.6566 106.1764 106.3879 112.2876 109.3525 108.7003 111.6947 110.0423 109.9902 109.4857 108.4486 107.0548 111.8916 111.9283 109.4716 108.0737 107.3324 107.9612 109.159 113.0309 111.6626 107.48 107.2791 107.9888 121.5616 120.2532 118.1746 106.4948 126.4693 127.0356 121.3833 119.6921 118.9245 121.4405 119.6446 118.9148 118.8337 120.6317 120.5346 118.7805 120.7106 120.5087 110.3641 125.525 124.1107 119.3452 119.2678 121.3866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 45 45 16 16 45 45 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 4 4 11 11 11 11 11 11 16 16 16 16 21 21 16 16 16 16 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 7 8 11 21 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 3 39 4 44 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 -63.8219 51.3426 177.2203 -179.8952 -0.2973 -110.1155 13.8155 129.4915 70.3575 -165.7115 -50.0355 0.2781 -179.5175 179.8462 0.0507 0.1971 -179.9744 -0.148 179.6461 -179.8954 -0.1013 -0.0362 -179.8676 179.7073 -0.1241 80.872 -39.0596 -162.2918 -36.6182 -156.5498 80.2179 -164.9783 75.0901 -48.1422 -100.2516 134.4977 15.8336 17.8629 -107.3877 133.9482 142.3722 17.1215 -101.5426 -48.8805 -169.429 69.8262 -167.0121 72.4395 -48.3053 71.4462 -49.1022 -169.847 42.0775 -76.9247 164.8339 162.8847 43.8826 -74.3588 -75.942 165.0558 46.8144 -63.8326 57.6466 177.3112 -177.0507 -55.5715 64.0931 61.0076 -177.5132 -57.8486 -171.6538 -52.1011 69.8998 -60.6247 58.928 -179.0712 62.5435 -177.9038 -55.9029 8.2524 -110.3467 131.4958 136.4368 17.8377 -100.3197 -105.0985 136.3024 18.145 -178.1169 60.0614 -57.6434 60.2756 -61.5461 -179.2509 -59.9499 178.2284 60.5236 -31.9826 86.5067 -154.7735 86.2701 -155.2407 -36.5208 -153.9633 -35.474 83.2458 -105.9768 72.8183 16.1653 -165.0396 132.6525 -48.5524 178.6547 -1.4666 -0.1646 179.7141 -178.6407 1.4754 0.1947 -179.6892 -0.0663 179.9316 -179.9459 0.0519 0.0073 -179.839 179.892 0.0457 -179.9304 0.2782 0.0717 -179.7196 179.9592 -0.2493 -0.1941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0557535117 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s5;/rC:-5.084,-3.3574,-.5506;2.1307,1.0957,1.8872;1.367,2.9422,.1338;.1988,3.2285,-.4638;.5559,4.5736,1.2025;2.0751,.5898,.5664;3.2549,-.3972,.3105;.7811,-.2702,.3887;2.7151,-1.6774,.9594;1.2474,-1.7371,.5444;2.2076,1.8385,-.3126;-.0427,-.0764,-.8936;4.5704,.049,.937;3.4804,-.6294,-1.1864;-1.3065,-.891,-.8456;1.5937,3.7494,1.1444;-1.4662,-2.0458,-1.6044;-2.3505,-.5096,-.0042;-2.6237,-2.8091,-1.5246;-3.5126,-1.2571,.0913;-.2867,4.226,.2002;-3.6368,-2.4094,-.6703;.122,-.0009,1.2194;2.811,-1.62,2.0486;3.2772,-2.5605,.6497;1.1519,-2.263,-.4082;.6364,-2.2872,1.2601;1.9524,1.6482,-1.3512;3.2348,2.2032,-.2884;.5406,-.36,-1.7724;-.3151,.9715,-1.0207;4.9262,.9977,.5275;4.506,.1557,2.0196;5.346,-.6921,.7333;4.209,-1.4301,-1.3267;2.5777,-.9238,-1.7218;3.8833,.2549,-1.6842;1.9829,.3845,2.5207;2.4586,3.7622,1.7856;-.6768,-2.3623,-2.2756;-2.2597,.3924,.5901;-2.727,-3.7046,-2.1229;-4.3112,-.9425,.75;-1.22,4.723,-.0054;.4278,5.3238,1.8726; 0.000000 8.821801 0.000000 9.042586 2.658500 0.000000 8.443235 3.716001 1.343054 0.000000 9.888523 3.878778 2.112182 2.171105 0.000000 8.251067 1.415513 2.494479 3.397692 4.310825 0.000000 8.890504 2.445052 3.840186 4.804647 5.726132 1.559325 0.000000 6.694203 2.435676 3.275351 3.647812 4.916863 1.563818 2.478255 0.000000 8.119617 2.981966 4.882608 5.694271 6.617856 2.388354 1.533403 2.458890 0.000000 6.626561 3.256938 4.698809 5.174240 6.382481 2.469789 2.424849 1.547069 1.526371 0.000000 8.956578 2.323135 1.457454 2.447493 3.536164 1.532740 2.546223 2.640664 3.773166 3.800117 0.000000 6.024644 3.718939 3.486436 3.341472 5.135672 2.657149 3.525193 1.536390 3.688101 2.547552 3.011367 0.000000 10.345256 2.819710 4.390669 5.584139 6.054641 2.580042 1.523879 3.842068 2.534410 3.792966 3.216637 4.964677 0.000000 9.010859 3.774275 4.355084 5.116166 6.428974 2.556150 1.531567 3.145875 2.507673 3.034638 2.911092 3.578332 2.481364 0.000000 4.521024 4.819674 4.774961 4.402442 6.125804 3.952378 4.731424 2.503374 4.477647 3.028259 4.481361 1.504269 6.212825 4.806164 0.000000 9.898005 2.807594 1.313092 2.191694 1.326494 3.247912 4.544117 4.169957 5.544529 5.530036 2.480197 4.633392 4.753632 5.307263 5.822742 0.000000 3.989910 5.915869 5.994024 5.647170 7.468877 4.919242 5.354732 3.489327 4.918505 3.475100 5.500228 2.531738 6.876580 5.162346 1.390963 7.106523 0.000000 3.984976 5.122086 5.074856 4.547903 5.978560 4.595673 5.615347 3.165247 5.287017 3.840936 5.136618 2.510867 7.006959 5.950814 1.394060 5.917378 2.387965 0.000000 2.702278 7.035091 7.194033 6.748639 8.488371 6.164708 6.613861 4.658307 5.996172 4.518407 6.812521 3.811454 8.123068 6.490472 2.423921 8.241625 1.388868 2.770192 0.000000 2.700442 6.372416 6.437905 5.848319 7.196201 5.904153 6.825423 4.415705 6.301939 4.805580 6.516611 3.795258 8.231445 7.136491 2.424642 7.228299 2.772243 1.385030 2.410431 0.000000 9.004783 4.299880 2.094524 1.292940 1.354786 4.351322 5.824828 4.625122 6.666121 6.166890 3.490637 4.446028 6.448385 6.299965 5.321446 2.157393 6.631999 5.169898 7.611194 6.362665 0.000000 1.734177 7.217346 7.370486 6.821983 8.357556 6.568861 7.246113 5.021499 6.598345 5.077710 7.233867 4.290656 8.716975 7.354582 2.786870 8.281397 2.390902 2.388974 1.384224 1.386783 7.483977 0.000000 6.442124 2.383979 3.375013 3.642539 4.595096 2.142450 3.286067 1.094127 3.098785 2.176368 3.174933 2.120774 4.457702 4.178834 2.664040 4.029439 3.831157 2.805233 4.791120 4.007604 4.367250 4.847694 0.000000 8.491523 2.804249 5.154232 6.053449 6.645491 2.760827 2.171039 2.949245 1.094977 2.172851 4.230942 4.379876 2.667766 3.448912 5.085466 5.579460 5.640967 5.664700 6.612021 6.629580 6.869414 7.042031 3.246565 0.000000 8.484458 4.026573 5.847669 6.650483 7.655484 3.372905 2.189863 3.397678 1.091680 2.192997 4.628298 4.424308 2.926491 2.672388 5.102309 6.549335 5.276930 6.025384 6.293723 6.936327 7.678559 7.040538 4.102647 1.748930 0.000000 6.332795 4.184169 5.237760 5.573809 7.048999 3.152826 2.901771 2.177986 2.157947 1.092302 4.236201 2.538430 4.340635 2.948937 2.849063 6.225293 2.886587 3.937541 3.974919 4.797793 6.674329 4.798095 2.970993 3.033498 2.392653 0.000000 6.094828 3.750979 5.399010 5.795346 6.861529 3.290636 3.366063 2.201960 2.187075 1.090068 4.686496 3.160239 4.586825 4.101514 3.187193 6.113127 3.561550 3.698644 4.319225 4.431870 6.663158 4.690589 2.343802 2.407472 2.724208 1.746308 0.000000 8.672255 3.290018 2.054863 2.521913 4.126695 2.193643 2.939560 2.842419 4.120638 3.943380 1.086228 2.676662 3.827109 2.747652 4.162168 3.282017 5.039492 4.998595 6.390536 6.355182 3.750408 6.940257 3.560639 4.793437 4.844748 4.102102 4.902867 0.000000 10.009572 2.679379 2.052638 3.209307 3.875320 2.163017 2.668523 3.549209 4.109254 4.490999 1.090359 4.038008 2.815289 2.981729 5.523405 2.671521 6.471872 6.215812 7.808599 7.592488 4.090409 8.284990 4.101406 4.500926 4.855364 4.929464 5.414188 1.755571 0.000000 6.489416 4.247410 3.901496 3.834926 5.761206 2.954107 3.421612 2.176309 3.731835 2.786306 3.121442 1.092260 4.873176 3.009792 2.133651 5.148242 2.626204 3.392240 4.008998 4.550439 5.060398 4.781729 3.042266 4.619845 4.265914 2.419903 3.594357 2.490754 4.003945 0.000000 6.457763 3.801776 2.836549 2.380752 4.321646 2.894384 4.048485 2.174858 4.485484 3.496801 2.759867 1.090221 5.343407 4.122713 2.117192 4.005971 3.281728 2.714785 4.458352 4.053090 3.476105 4.752583 2.480927 5.090170 5.307576 3.604050 4.089855 2.389312 3.828228 1.752220 0.000000 10.969642 3.110156 4.074819 5.320481 5.686964 2.880404 2.187722 4.336887 3.497375 4.583962 2.967089 5.278607 1.092815 2.770483 6.655741 4.365530 7.393946 7.450190 8.700840 8.745736 6.140265 9.293436 4.955449 3.693264 3.923629 5.074745 5.452496 3.577121 2.231502 5.134880 5.465244 0.000000 10.531682 2.557981 4.601579 5.844794 5.982366 2.865282 2.189042 4.088551 2.773395 4.046886 3.681532 5.406634 1.089742 3.456394 6.564303 4.707696 7.324413 7.179886 8.496179 8.367376 6.545805 8.951024 4.459238 2.455022 3.280875 4.795234 4.638826 4.484428 3.336885 5.510898 5.757801 1.763973 0.000000 10.841472 3.855648 5.422252 6.580152 7.133933 3.517150 2.153760 4.597315 2.818461 4.233936 4.165066 5.662568 1.091924 2.677626 6.840199 5.828916 7.328265 7.733959 8.549676 8.899828 7.496637 9.252587 5.291967 3.002887 2.788858 4.621840 5.000252 4.619356 3.726105 5.429671 6.155704 1.753331 1.754663 0.000000 9.522391 4.585638 5.415479 6.207139 7.469020 3.495318 2.158195 4.004779 2.742093 3.516546 3.964547 4.482971 2.728132 1.091540 5.562571 6.306620 5.715195 6.754491 6.973268 7.852614 7.384713 7.933854 5.022855 3.658322 2.460130 3.298955 4.493292 3.816854 3.902300 3.847180 5.131140 3.138004 3.714920 2.466016 0.000000 8.123740 4.159710 4.455952 4.948054 6.546825 2.789151 2.205975 2.847653 2.788462 2.750764 3.122997 2.875867 3.462162 1.090086 3.981890 5.569779 4.198254 5.235342 5.536041 6.363186 6.198348 6.475523 3.941220 3.841279 2.965172 2.356225 3.810425 2.672739 3.502112 2.114286 3.528738 3.777228 4.345321 3.707432 1.753147 0.000000 9.733734 4.066176 4.105961 4.889501 6.168947 2.906360 2.190698 3.767791 3.476647 3.985289 2.682747 4.018527 2.717589 1.091856 5.380512 5.045305 5.823755 6.501323 7.194069 7.754865 6.058831 8.042269 4.758595 4.312701 3.706892 3.927901 5.066930 2.404234 2.482899 3.399943 4.310471 2.555676 3.757099 2.980098 1.753025 1.759365 0.000000 8.565946 0.963806 3.552293 4.492079 4.617637 1.967297 2.667208 2.533469 2.687991 2.991289 3.192546 3.996641 3.052261 4.124784 4.876367 3.656279 5.900759 5.094427 6.912669 6.228755 5.029226 7.040535 2.303235 2.219645 3.721417 4.034621 3.246551 4.073011 3.572985 4.589739 4.262306 3.607198 2.582607 3.957876 4.801159 4.479358 4.616288 0.000000 10.631939 2.688598 2.143035 3.232941 2.149095 3.420235 4.484473 4.585414 5.507981 5.766284 2.857689 5.307584 4.355210 5.400367 6.538503 1.076797 7.786487 6.676857 8.942644 7.982506 3.203957 9.015249 4.465632 5.400194 6.475888 6.543958 6.339746 3.816376 2.708228 5.773363 4.832934 3.913303 4.153741 5.411612 6.301630 5.854506 5.135256 3.489398 0.000000 4.836255 6.096574 6.174129 5.941831 7.856422 4.936005 5.099759 3.687906 4.736978 3.470718 5.460679 2.745351 6.608185 4.633740 2.146160 7.362325 1.083427 3.375322 2.134048 3.855587 7.048930 3.367639 4.292935 5.604892 4.922509 2.615558 3.772459 4.883766 6.331917 2.396670 3.580454 7.109182 7.186812 6.936657 5.063584 3.601018 5.290877 6.133784 7.989606 0.000000 4.830978 4.631707 4.456771 3.898496 5.077971 4.339338 5.577820 3.118667 5.400812 4.103234 4.781487 2.708512 6.847551 6.095044 2.148709 5.140569 3.374920 1.084008 3.854112 2.130574 4.329199 3.366712 2.494611 5.647070 6.275393 4.436929 4.002045 4.804979 5.851561 3.740211 2.590698 7.211613 6.919149 7.683996 6.988514 5.520650 6.551930 4.661210 5.920142 4.278539 0.000000 2.854520 7.919663 8.126122 7.705846 9.506063 6.980985 7.255594 5.514550 6.574702 5.175132 7.638905 4.677611 8.758149 6.990424 3.400853 9.214437 2.147148 3.852083 1.081903 3.392688 8.616676 2.148392 5.745040 7.239987 6.711748 4.479342 4.976613 7.151583 8.591334 4.688911 5.375706 9.365267 9.185817 9.077834 7.342680 6.002768 7.717885 7.776081 9.895519 2.455306 4.936004 0.000000 2.849615 6.851674 6.907416 6.261782 7.370305 6.570100 7.598420 5.149186 7.067723 5.618891 7.166391 4.655215 8.938764 8.034767 3.402481 7.552286 3.854145 2.144863 3.392010 1.081920 6.573650 2.150268 4.556315 7.271305 7.759661 5.738496 5.152401 7.096453 8.241126 5.499213 4.771547 9.441571 8.975618 9.660494 8.783148 7.318927 8.631836 6.671732 8.308906 4.937486 2.452763 4.288653 0.000000 8.973306 5.288338 3.143666 2.111040 2.152959 5.316703 6.807342 5.393652 7.574968 6.937050 4.490285 5.020879 7.500847 7.220609 5.677175 3.191620 6.959421 5.353365 7.810970 6.405251 1.077163 7.560019 5.061249 7.791138 8.585041 7.388601 7.361410 4.618389 5.125865 5.662064 3.990378 7.206707 7.599181 8.542903 8.311410 7.018152 6.987510 5.955006 4.202726 7.459864 4.493334 8.819256 6.498009 0.000000 10.564793 4.558261 3.094767 3.146737 1.014046 5.179864 6.569824 5.798284 7.421787 7.231350 4.482256 6.085743 6.772067 7.356511 7.001467 2.090090 8.365874 6.728355 9.327266 7.874548 2.124279 9.098884 5.373367 7.343581 8.472160 7.955249 7.638490 5.121303 4.721008 6.753184 5.278819 6.384370 6.585091 7.853599 8.375494 7.521651 7.091261 5.218767 2.563327 8.803628 5.760794 10.364828 7.936314 2.569631 0.000000 C17H23ClN3O(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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s5;/rC:6.1897,.355,-.4605;-2.5527,-.2372,-1.4814;-2.7221,1.5996,.4331;-1.8572,2.4913,.9435;-3.2021,3.4496,-.466;-1.9933,-.6832,-.26;-2.3175,-2.191,-.0304;-.4332,-.6116,-.3412;-1.2531,-2.8592,-.9089;.0206,-2.0562,-.6587;-2.6763,.1895,.7989;.3258,-.0373,.8648;-3.7298,-2.582,-.4484;-2.1114,-2.5951,1.4325;1.7975,.0653,.5711;-3.5408,2.1678,-.422;2.7224,-.8074,1.135;2.267,1.0396,-.3084;4.0745,-.7253,.8283;3.6108,1.1381,-.6289;-2.1608,3.6169,.3844;4.5064,.2461,-.0583;-.2036,.0431,-1.1873;-1.5455,-2.8096,-1.9629;-1.1364,-3.919,-.6742;.5617,-2.4739,.1932;.7068,-2.0931,-1.5049;-2.1884,.131,1.7676;-3.7106,-.1287,.9324;.173,-.661,1.7483;-.0442,.9576,1.1134;-4.4954,-2.0564,.1278;-3.922,-2.3977,-1.5051;-3.8835,-3.6492,-.2758;-2.2036,-3.6784,1.5293;-1.1314,-2.3232,1.8249;-2.8623,-2.1541,2.0912;-2.1284,-.6837,-2.2227;-4.345,1.6988,-.963;2.3896,-1.5686,1.8304;1.5713,1.7416,-.7539;4.7769,-1.4148,1.2774;3.9541,1.9026,-1.3132;-1.6712,4.5595,.5634;-3.6478,4.1645,-1.0303; 0.3990806 0.1423098 0.1145318 -101.56134 -19.14217 -14.46114 -14.43733 -14.39485 -10.31039 -10.28884 -10.24936 -10.23940 -10.23936 -10.19041 -10.18894 -10.18868 -10.18833 -10.18400 -10.18358 -10.18274 -10.17406 -10.16461 -10.16420 -10.16077 -10.15795 -9.47660 -7.24090 -7.23152 -7.23116 -1.16902 -1.05687 -1.00546 -0.91826 -0.90623 -0.86551 -0.85163 -0.79915 -0.79670 -0.76630 -0.75563 -0.72470 -0.71319 -0.69194 -0.69142 -0.66478 -0.64488 -0.63230 -0.62884 -0.60015 -0.58511 -0.57268 -0.54615 -0.54020 -0.52549 -0.51599 -0.51152 -0.50045 -0.48810 -0.48523 -0.46636 -0.46583 -0.45251 -0.44113 -0.43774 -0.42976 -0.42348 -0.41985 -0.41537 -0.40698 -0.39742 -0.38755 -0.38610 -0.38010 -0.37305 -0.36817 -0.36044 -0.35791 -0.35024 -0.34262 -0.33587 -0.33140 -0.32453 -0.32436 -0.32049 -0.31721 -0.28646 -0.27307 -0.24909 -0.05571 -0.03201 -0.02953 -0.02546 -0.01051 0.00049 0.00299 0.00699 0.00952 0.01651 0.02018 0.02421 0.02759 0.03253 0.03786 0.04026 0.04314 0.04468 0.05117 0.05497 0.05727 0.06094 0.06587 0.06713 0.06985 0.07195 0.07968 0.08050 0.08747 0.08927 0.09285 0.09642 0.09972 0.10215 0.10491 0.11026 0.11049 0.11440 0.11956 0.12044 0.12336 0.12762 0.12859 0.13097 0.13240 0.13889 0.14073 0.14327 0.14561 0.15067 0.15126 0.15450 0.15959 0.16220 0.16503 0.16583 0.16727 0.17084 0.17439 0.17579 0.17612 0.18075 0.18438 0.18786 0.19048 0.19125 0.19435 0.19672 0.19848 0.20197 0.20410 0.20481 0.20849 0.21370 0.21428 0.21682 0.21863 0.22263 0.22451 0.22683 0.23086 0.23319 0.23458 0.23606 0.23894 0.24106 0.24403 0.24846 0.24906 0.25272 0.25453 0.25835 0.26313 0.26913 0.27103 0.27311 0.27544 0.27789 0.28159 0.28833 0.28913 0.29539 0.29804 0.29981 0.30252 0.30750 0.30862 0.31386 0.31620 0.32024 0.32363 0.32640 0.33074 0.33215 0.33366 0.33881 0.34268 0.35136 0.35299 0.35632 0.36275 0.37202 0.37260 0.38061 0.38294 0.38824 0.39783 0.40231 0.40498 0.41053 0.41275 0.41611 0.42790 0.43685 0.44008 0.45229 0.45596 0.45910 0.46399 0.47101 0.47801 0.48328 0.49829 0.50562 0.52024 0.52220 0.52571 0.53193 0.54029 0.55135 0.55442 0.55618 0.56046 0.56278 0.57030 0.58162 0.58460 0.58972 0.59455 0.59622 0.59942 0.60657 0.61807 0.62485 0.62525 0.63066 0.63272 0.64227 0.64599 0.65057 0.65321 0.65862 0.66480 0.67160 0.67724 0.68009 0.68047 0.68302 0.68604 0.69032 0.70168 0.70674 0.71105 0.71688 0.71823 0.72095 0.72307 0.72776 0.73475 0.73700 0.74666 0.74978 0.75589 0.75944 0.76028 0.77539 0.77699 0.78410 0.79036 0.79325 0.79639 0.80187 0.80573 0.81558 0.82141 0.83438 0.83815 0.84361 0.84872 0.85183 0.85786 0.85948 0.86500 0.86839 0.87626 0.88058 0.88977 0.89472 0.90158 0.91067 0.91340 0.92250 0.92548 0.93616 0.93974 0.94810 0.96413 0.96678 0.97619 0.98435 1.00163 1.00873 1.01261 1.02189 1.03529 1.04443 1.06494 1.07065 1.07985 1.08422 1.09212 1.10089 1.11233 1.11506 1.12245 1.12605 1.14153 1.15628 1.16404 1.17414 1.18497 1.18822 1.20602 1.22043 1.23039 1.24049 1.24334 1.26717 1.27890 1.29001 1.29687 1.30258 1.31507 1.31805 1.34093 1.35587 1.36913 1.37268 1.39241 1.40162 1.41171 1.41725 1.43174 1.46109 1.47333 1.48879 1.49657 1.50536 1.50951 1.51366 1.51650 1.52692 1.54536 1.55200 1.55629 1.55808 1.56659 1.57211 1.57867 1.58228 1.59835 1.60163 1.61246 1.61298 1.61829 1.62191 1.62466 1.63065 1.64110 1.64619 1.65110 1.65560 1.66522 1.66917 1.67530 1.69178 1.69753 1.70226 1.70659 1.71235 1.72746 1.72927 1.73172 1.73888 1.75390 1.75911 1.76062 1.76482 1.78175 1.78259 1.80002 1.80388 1.80613 1.81360 1.82433 1.82868 1.83819 1.84507 1.86342 1.87456 1.87615 1.88816 1.89411 1.90554 1.91800 1.92842 1.93542 1.94045 1.94649 1.95546 1.96341 1.97106 1.98317 1.99051 1.99501 2.00462 2.01821 2.03197 2.03671 2.05966 2.06191 2.06725 2.08605 2.08876 2.09935 2.11716 2.11916 2.13394 2.14273 2.16391 2.17663 2.18020 2.20064 2.20899 2.21563 2.22743 2.23771 2.23907 2.25134 2.25316 2.25968 2.27019 2.28387 2.28944 2.31279 2.32032 2.33398 2.34754 2.35170 2.37619 2.38117 2.39543 2.40911 2.41234 2.42076 2.43418 2.44873 2.45701 2.46166 2.48318 2.48642 2.49752 2.51447 2.51914 2.52571 2.53681 2.54761 2.55493 2.55836 2.57233 2.58422 2.59509 2.60498 2.60831 2.62263 2.62735 2.64009 2.64661 2.65297 2.66834 2.67087 2.67218 2.68655 2.69616 2.69673 2.71739 2.71953 2.72774 2.72965 2.74728 2.75151 2.76156 2.76987 2.77608 2.77930 2.78760 2.79454 2.81052 2.82682 2.83126 2.84305 2.84807 2.86707 2.86895 2.87769 2.89525 2.90136 2.90923 2.91056 2.91929 2.92560 2.93203 2.93899 2.94775 2.95197 2.97623 3.00254 3.01117 3.04478 3.05646 3.07752 3.09919 3.10500 3.11279 3.12662 3.14815 3.15244 3.16834 3.19501 3.20815 3.21611 3.24133 3.24588 3.28048 3.29044 3.31805 3.37406 3.37879 3.40769 3.43251 3.44436 3.47772 3.48785 3.51119 3.54253 3.57501 3.62207 3.66093 3.66939 3.68157 3.69630 3.73292 3.79326 3.80077 3.80823 3.83008 3.83668 3.84176 3.84928 3.85476 3.87149 3.87786 3.89282 3.92986 3.98243 3.99399 4.07308 4.11493 4.15470 4.15744 4.16938 4.19144 4.25274 4.31585 4.35798 4.37483 4.40843 4.48953 4.57124 4.76799 4.84825 4.89390 5.03103 5.20696 5.49034 5.50249 5.70483 9.78529 23.56738 23.78273 23.81166 23.88537 23.88826 23.91821 23.93143 23.93712 23.96337 23.97135 23.98311 23.99199 24.02240 24.02855 24.08956 24.11588 24.19784 25.83187 26.12428 26.61237 35.46159 35.53062 35.64314 49.99916 215.77768 1-A. -17.3242 9.3667 -1.6055 19.7596 -105.3075 -81.8599 -130.7413 -38.0785 7.7583 -11.1223 0.6621 24.1096 -24.7717 -38.0785 7.7583 -11.1223 -327.1480 220.7229 -24.0839 -156.4051 123.8166 -14.0157 -24.2837 3.1458 -30.6832 14.3387 -8387.6166 -1980.1174 -685.5713 -645.4761 162.4732 -633.7094 -117.7761 39.8472 -12.6935 -1389.1191 -1478.4198 -577.4394 -182.1584 117.1696 -46.1266 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s5;/rC:-5.1057,-3.4155,-.6229;2.2134,1.1034,1.9162;1.3607,2.9466,.111;.2851,3.3287,-.6426;.4572,4.5689,1.157;2.1134,.5862,.5725;3.2876,-.4246,.2954;.7955,-.2598,.4439;2.7327,-1.7005,.9648;1.2517,-1.7427,.5667;2.2401,1.8408,-.3067;-.0735,-.0179,-.8103;4.622,.0133,.9065;3.489,-.6638,-1.2147;-1.3306,-.858,-.7898;1.4694,3.6953,1.1955;-1.4757,-1.9779,-1.6137;-2.3775,-.5403,.0846;-2.6258,-2.7665,-1.5719;-3.5342,-1.3131,.1439;-.2516,4.3175,.0167;-3.6416,-2.4235,-.6884;.1827,.0105,1.308;2.8408,-1.6231,2.0529;3.283,-2.5927,.6554;1.141,-2.243,-.3984;.6407,-2.2994,1.2794;2.0013,1.6406,-1.3462;3.2596,2.2204,-.2493;.5005,-.2427,-1.7128;-.3613,1.0326,-.8676;4.9864,.9464,.465;4.5487,.1554,1.9859;5.3789,-.7542,.7177;4.2064,-1.4771,-1.3567;2.5685,-.9451,-1.729;3.8974,.2201,-1.7125;2.1001,.3848,2.5496;2.2274,3.6152,1.9543;-.6821,-2.2438,-2.3035;-2.2922,.3271,.7314;-2.7258,-3.631,-2.2166;-4.3377,-1.0551,.8227;-1.1272,4.8687,-.2845;.264,5.2846,1.8508; 0.000000 8.968668 0.000000 9.101075 2.717219 0.000000 8.633989 3.900996 1.367782 0.000000 9.892622 3.958541 2.131272 2.192271 0.000000 8.340248 1.443231 2.520093 3.512917 4.352708 0.000000 8.957479 2.473025 3.887361 4.897132 5.804142 1.573901 0.000000 6.776469 2.456959 3.272837 3.783994 4.892781 1.571456 2.501949 0.000000 8.179441 3.006193 4.920088 5.819623 6.672379 2.401412 1.544033 2.469801 0.000000 6.680660 3.293333 4.712603 5.302425 6.388675 2.483222 2.440395 1.556294 1.534116 0.000000 9.038230 2.342144 1.473290 2.479698 3.572621 1.537160 2.567380 2.657591 3.794749 3.818451 0.000000 6.074671 3.731114 3.419672 3.369987 5.019021 2.657096 3.561578 1.544875 3.722509 2.574329 3.010198 0.000000 10.427060 2.830073 4.457911 5.674529 6.177515 2.594696 1.531591 3.864012 2.551427 3.815372 3.238016 4.999593 0.000000 9.043913 3.814850 4.395688 5.150998 6.495990 2.578590 1.542119 3.188953 2.529222 3.056610 2.942316 3.643160 2.498269 0.000000 4.562902 4.871322 4.746556 4.490108 6.036353 3.975369 4.763726 2.529846 4.505450 3.048165 4.501880 1.512094 6.250576 4.842236 0.000000 9.854082 2.791205 1.322365 2.217129 1.337622 3.235604 4.592325 4.081952 5.546574 5.478534 2.507951 4.493569 4.855871 5.374926 5.702172 0.000000 4.028126 5.963509 5.938837 5.674793 7.366975 4.923009 5.361484 3.513298 4.943248 3.499729 5.486093 2.540233 6.891793 5.151143 1.397783 6.982133 0.000000 4.026224 5.208935 5.112086 4.752633 5.940454 4.655764 5.670208 3.205580 5.313728 3.853554 5.210089 2.526285 7.069293 6.010009 1.400595 5.828678 2.400872 0.000000 2.733520 7.110572 7.166800 6.818208 8.411806 6.188662 6.628624 4.695902 6.023644 4.544993 6.819388 3.827320 8.148549 6.476085 2.435400 8.135341 1.395113 2.785953 0.000000 2.734511 6.481953 6.488960 6.062373 7.180214 5.973912 6.881087 4.466064 6.332348 4.823780 6.594909 3.816327 8.298450 7.182873 2.436156 7.157295 2.787210 1.392382 2.425164 0.000000 9.152663 4.473834 2.118498 1.304008 1.365985 4.452543 5.923793 4.715008 6.784000 6.268074 3.528121 4.417229 6.562805 6.350004 5.348013 2.176899 6.617297 5.303069 7.638274 6.518898 0.000000 1.769753 7.314635 7.382405 6.964835 8.312549 6.615835 7.278532 5.064703 6.624787 5.097434 7.274897 4.304969 8.761742 7.363411 2.793149 8.192161 2.397092 2.396219 1.389313 1.391798 7.578294 0.000000 6.590409 2.384950 3.382511 3.850467 4.569129 2.144827 3.294703 1.093322 3.090008 2.183120 3.192196 2.133969 4.457393 4.213180 2.728651 3.904642 3.903870 2.890498 4.888057 4.113729 4.517412 4.953321 0.000000 8.574420 2.801120 5.181111 6.190151 6.695147 2.757127 2.173684 2.937842 1.096221 2.179046 4.234001 4.389523 2.676630 3.466642 5.105619 5.558903 5.674649 5.681387 6.658092 6.661975 7.000060 7.083609 3.207671 0.000000 8.525379 4.049048 5.888551 6.762776 7.715213 3.388253 2.197789 3.416821 1.092880 2.203716 4.654957 4.477038 2.940541 2.694509 5.136442 6.566545 5.307684 6.048126 6.317013 6.955105 7.787981 7.055832 4.100522 1.757413 0.000000 6.359760 4.207892 5.219192 5.642393 7.020608 3.145370 2.897583 2.182192 2.164774 1.092764 4.230122 2.568218 4.348671 2.945117 2.860095 6.157314 2.897222 3.938611 3.979872 4.797538 6.719585 4.794775 2.984756 3.046770 2.412693 0.000000 6.155169 3.802378 5.422567 5.957889 6.871833 3.315974 3.389567 2.209513 2.198666 1.091449 4.713254 3.175233 4.619297 4.124167 3.200842 6.052326 3.598916 3.692152 4.360955 4.437606 6.795219 4.714442 2.355062 2.428220 2.730749 1.751719 0.000000 8.751991 3.313172 2.058936 2.507990 4.150277 2.192250 2.935042 2.875800 4.127853 3.958255 1.085244 2.709782 3.819811 2.746114 4.201714 3.311336 5.025371 5.096829 6.393984 6.448790 3.754838 6.985133 3.606903 4.786520 4.854921 4.089174 4.926360 0.000000 10.093633 2.651753 2.064707 3.198569 3.917498 2.158581 2.700594 3.564248 4.138257 4.516964 1.089392 4.053944 2.839574 3.050077 5.553264 2.732724 6.473752 6.285701 7.826575 7.667873 4.098492 8.329764 4.095891 4.499754 4.897390 4.942950 5.442796 1.767098 0.000000 6.533371 4.232693 3.773271 3.734537 5.602565 2.917445 3.439972 2.176839 3.778547 2.830271 3.056815 1.092987 4.890024 3.058854 2.140942 4.990489 2.631748 3.406255 4.020331 4.568637 4.934830 4.791946 3.048072 4.643603 4.344306 2.477730 3.633603 2.435887 3.977548 0.000000 6.508035 3.792566 2.754342 2.395988 4.156216 2.897871 4.097582 2.174488 4.516695 3.515831 2.781227 1.090720 5.386967 4.221794 2.126014 3.833815 3.295641 2.728654 4.478442 4.073394 3.403661 4.768300 2.464527 5.082866 5.361249 3.634092 4.088482 2.486119 3.860602 1.756009 0.000000 11.048171 3.133776 4.155959 5.385621 5.840824 2.897478 2.189659 4.361162 3.512183 4.603200 2.989614 5.306580 1.094759 2.767042 6.688488 4.523213 7.391302 7.522184 8.710934 8.821027 6.245230 9.334351 4.966151 3.705043 3.932321 5.070090 5.484891 3.560025 2.261685 5.126436 5.511981 0.000000 10.619096 2.521412 4.633531 5.929378 6.075102 2.848450 2.187374 4.078839 2.790136 4.060355 3.664154 5.404970 1.091156 3.469519 6.580114 4.757941 7.334879 7.216076 8.524552 8.419225 6.651682 8.993535 4.420699 2.466627 3.305117 4.801024 4.668781 4.449524 3.304867 5.497855 5.746314 1.769270 0.000000 10.899911 3.861057 5.496348 6.668404 7.263012 3.532864 2.158883 4.618157 2.821173 4.246584 4.199442 5.710178 1.094344 2.704460 6.877593 5.942256 7.342898 7.785197 8.565439 8.949076 7.610315 9.280836 5.285261 2.996591 2.788701 4.628464 5.015362 4.626387 3.778171 5.474281 6.217404 1.763495 1.767672 0.000000 9.539989 4.619885 5.460860 6.243589 7.545132 3.515658 2.163658 4.044528 2.758786 3.535525 3.997141 4.554709 2.741536 1.093714 5.600248 6.384256 5.709846 6.804630 6.956070 7.886420 7.438942 7.933052 5.050147 3.675796 2.479080 3.301765 4.509905 3.818753 3.974164 3.922218 5.234663 3.130619 3.735643 2.490148 0.000000 8.137628 4.196401 4.470926 4.965844 6.571913 2.801601 2.210385 2.886967 2.802474 2.764089 3.145103 2.946877 3.475699 1.091280 4.011594 5.594081 4.175594 5.283612 5.506630 6.394275 6.220577 6.467965 3.978541 3.851786 2.985012 2.343709 3.821120 2.674726 3.561860 2.184085 3.638300 3.773272 4.351085 3.731078 1.761851 0.000000 9.770439 4.096790 4.146510 4.884368 6.243462 2.921968 2.195209 3.808182 3.494709 4.005825 2.711006 4.079093 2.725192 1.093530 5.417179 5.140878 5.806103 6.571351 7.175735 7.811918 6.082223 8.054455 4.792351 4.323388 3.727747 3.923224 5.089726 2.397374 2.559036 3.428255 4.417114 2.540681 3.755807 3.008312 1.761394 1.767423 0.000000 8.742426 0.964588 3.613361 4.706471 4.705857 1.987315 2.673328 2.559562 2.694515 3.029408 3.208997 4.021856 3.032784 4.147115 4.946272 3.631929 5.974980 5.194290 7.017849 6.357304 5.235726 7.165017 2.314676 2.197039 3.721870 4.063973 3.308759 4.094406 3.542291 4.595660 4.260855 3.604446 2.523164 3.924772 4.812725 4.504862 4.628462 0.000000 10.480794 2.512112 2.143807 3.255492 2.163050 3.331164 4.493968 4.398576 5.430619 5.619948 2.874121 5.112398 4.450365 5.472104 6.340283 1.075465 7.597712 6.478344 8.758570 7.794997 3.223835 8.825784 4.194310 5.275019 6.429539 6.405805 6.160819 3.852686 2.804791 5.595781 4.618886 4.117355 4.166544 5.527445 6.388317 5.871844 5.268839 3.287295 0.000000 4.875059 6.114999 6.078034 5.894640 7.725607 4.908722 5.081487 3.696922 4.757870 3.496963 5.404619 2.748521 6.597790 4.591288 2.152222 7.221136 1.084601 3.388145 2.141584 3.871764 6.972760 3.376357 4.344281 5.636850 4.959689 2.636799 3.819664 4.817204 6.299601 2.398296 3.591557 7.069235 7.177427 6.934131 5.037954 3.547277 5.233701 6.180747 7.805192 0.000000 4.874083 4.723037 4.537700 4.188098 5.072786 4.416162 5.647066 3.156118 5.423653 4.107408 4.889869 2.723673 6.923533 6.179986 2.154830 5.070553 3.388043 1.085311 3.871220 2.139615 4.538575 3.376707 2.560878 5.647845 6.293967 4.434967 3.975060 4.947328 5.947203 3.754764 2.604357 7.309839 6.957151 7.747001 7.060255 5.594529 6.655492 4.754098 5.721377 4.290964 0.000000 2.872339 7.993087 8.085851 7.744668 9.420680 6.998728 7.262997 5.553534 6.606260 5.208939 7.632007 4.697448 8.776287 6.959305 3.416311 9.105840 2.158462 3.868966 1.083018 3.405521 8.619014 2.152213 5.843142 7.297056 6.740312 4.492640 5.032693 7.133893 8.598427 4.705669 5.399905 9.360657 9.214933 9.086929 7.309812 5.956654 7.677994 7.882309 9.717843 2.471565 4.954221 0.000000 2.872537 6.983650 6.999408 6.537190 7.398042 6.661382 7.669461 5.208219 7.101269 5.637423 7.275227 4.682485 9.023534 8.097064 3.417885 7.511837 3.870283 2.156883 3.405014 1.083083 6.797834 2.154235 4.669585 7.305319 7.776095 5.737484 5.151879 7.221769 8.342477 5.522471 4.798634 9.543261 9.043599 9.721866 8.827785 7.363404 8.710379 6.819083 8.135847 4.954822 2.470344 4.297792 0.000000 9.196306 5.493643 3.168706 2.120017 2.162847 5.438382 6.917054 5.525349 7.721085 7.077753 4.528552 5.026566 7.618843 7.265257 5.752641 3.210869 6.983167 5.563917 7.886682 6.647770 1.077548 7.724129 5.277742 7.959435 8.718138 7.465592 7.546777 4.619017 5.124365 5.551262 3.955098 7.302254 7.719221 8.657432 8.358617 7.038853 6.992550 6.209106 4.223323 7.406942 4.797498 8.861917 6.828227 0.000000 10.518834 4.613753 3.113843 3.169051 1.015359 5.208544 6.645002 5.744809 7.461373 7.211603 4.518793 5.942426 6.904370 7.428423 6.873727 2.099575 8.232441 6.635282 9.213358 7.801974 2.136626 9.006479 5.302614 7.375464 8.520260 7.905295 7.614871 5.149502 4.772155 6.580758 5.085318 6.560590 6.684764 7.994553 8.458783 7.545482 7.179659 5.279010 2.579223 8.650440 5.689024 10.245492 7.900923 2.582197 0.000000 C17H23ClN3O(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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s5;/rC:6.2522,.2947,-.4075;-2.6286,-.2989,-1.5101;-2.7144,1.6226,.4093;-1.9514,2.5383,1.0801;-3.1052,3.5028,-.5151;-2.0265,-.7066,-.2634;-2.3332,-2.2256,.012;-.4631,-.6135,-.3928;-1.263,-2.9003,-.8733;.0101,-2.0732,-.6525;-2.7074,.1961,.7778;.2992,.0484,.7766;-3.7535,-2.6393,-.3845;-2.1048,-2.5939,1.4919;1.7856,.1159,.5079;-3.4145,2.2019,-.5514;2.6862,-.7312,1.16;2.2926,1.0237,-.4305;4.0539,-.6846,.8889;3.6536,1.0874,-.7177;-2.2044,3.6769,.4969;4.52,.2254,-.0518;-.2737,-.0011,-1.2785;-1.5749,-2.8612,-1.9235;-1.1349,-3.9559,-.621;.5483,-2.4468,.222;.7018,-2.1337,-1.4947;-2.2283,.1373,1.7498;-3.7507,-.0989,.8843;.1207,-.5059,1.7015;-.0693,1.0627,.9353;-4.5112,-2.1196,.2109;-3.9565,-2.4411,-1.4382;-3.8826,-3.7122,-.2119;-2.1835,-3.6785,1.6082;-1.1216,-2.2953,1.8594;-2.8597,-2.142,2.1414;-2.2275,-.7871,-2.2389;-4.0994,1.7175,-1.2243;2.3209,-1.4405,1.8947;1.6152,1.6961,-.9472;4.7411,-1.3459,1.4022;4.0331,1.7959,-1.4437;-1.7741,4.6275,.766;-3.4803,4.2195,-1.1288; 0.3885556 0.1407496 0.1132249 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= 644 644 644 644 644 MxSgAt= 45 MxSgA2= 45. 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= 630 RedAO= T EigKep= 1.28D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 9.29D-07 NBFU= 628 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= 644 642 643 644 644 MxSgAt= 45 MxSgA2= 45. 1 -6.81585935e+00 3.68513863e+00 -6.31644474e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012762452 -0.008468441 0.000824071 0.000599839 0.004729829 0.013702659 0.009505814 -0.006433335 -0.001051737 -0.010570356 -0.006788335 -0.014870299 -0.003284605 0.009905402 0.008145791 -0.001125654 -0.002070209 -0.010569261 0.003999493 -0.001355872 0.000004615 -0.003403378 0.000876577 0.002113141 0.001511124 -0.005014965 0.002795715 -0.002219928 -0.005137919 0.000809720 0.005350045 -0.001061230 -0.006172266 -0.000182380 0.003334599 -0.003999418 0.004462775 0.001316149 0.002087752 0.001004464 -0.000974477 -0.006475993 0.000942929 0.001453092 -0.001120806 0.012602705 0.002327364 0.009537529 0.003422231 -0.001634994 -0.003077262 -0.000083669 0.004040290 0.002727387 0.000755984 -0.004073646 -0.003255042 -0.003237800 0.002371904 0.003426309 -0.013000081 0.008636767 -0.000862194 0.006198052 0.004114059 -0.000491559 0.001105440 0.000522029 0.000280959 -0.000017852 0.001201297 0.000788550 0.000814762 -0.000560769 -0.000517666 -0.000095029 0.000322806 -0.000481131 -0.000861170 -0.000509669 0.000598052 -0.000629021 -0.000313766 0.000701657 -0.000334985 -0.000163429 0.001620549 0.000707529 -0.000282020 0.000028691 0.000271452 0.000546369 0.000747992 -0.000200033 0.001373727 -0.000745654 -0.001655035 0.000579024 0.001183975 0.000806081 -0.001658356 -0.000849850 0.001160266 -0.001207206 0.000451347 -0.000927967 0.000020341 0.000283152 0.000506216 0.001382240 0.000077103 0.000251051 -0.000257573 0.000927361 -0.000480467 -0.001515529 -0.000467476 0.000817648 -0.000160692 -0.000416213 0.000351214 0.000842839 0.000536786 -0.000727231 -0.000971116 -0.000269650 -0.001082740 -0.000204444 0.000446404 -0.000265990 0.000094525 -0.000068328 0.000000708 0.000826765 0.000914537 0.014870299 0.004054107 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1361.51606246196 -1361.51606727213 -0.000004810173 -1361.51606730671 -0.000000034579 -1361.51606732061 -0.000000013901 -1361.51606732186 -0.000000001248 -1361.51606732231 -0.000000000450 -1361.51606732220 0.000000000110 -1361.51606732229 -0.000000000091 -1361.51606732 8 1.356329736861e+03 -7.127697207505e+03 2.429807043173e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414714807 LenY= 1414289051 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) PT140031S 2024-10-30T22:19:25.000 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 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.333160 -0.259520 0.138449 -0.000602 -0.183248 0.558756 0.229034 0.067664 -0.530646 -0.632923 -0.807816 -0.642083 -0.396368 -0.752241 0.731486 0.247433 -0.285090 -0.798197 -0.481934 -0.713661 0.041683 0.663876 0.166316 0.161030 0.173747 0.181098 0.166849 0.232775 0.246434 0.163668 0.188357 0.154236 0.165112 0.159799 0.166924 0.163986 0.161005 0.296447 0.233311 0.150490 0.161117 0.174145 0.174880 0.216151 0.414913 1.00000 -101.56130 -19.14191 -14.46197 -14.43860 -14.39850 -10.31339 -10.29258 -10.25326 -10.24361 -10.24256 -10.19430 -10.19271 -10.19258 -10.19182 -10.18754 -10.18686 -10.18579 -10.17739 -10.16710 -10.16648 -10.16266 -10.15939 -9.47585 -7.24025 -7.23078 -7.23047 -1.15642 -1.04817 -0.99890 -0.91442 -0.90020 -0.86148 -0.84782 -0.79643 -0.79441 -0.76602 -0.75474 -0.72223 -0.70925 -0.69106 -0.68975 -0.66188 -0.64448 -0.63147 -0.62839 -0.59904 -0.58093 -0.56892 -0.54428 -0.53550 -0.52268 -0.51448 -0.51078 -0.49911 -0.48577 -0.48377 -0.46737 -0.46476 -0.44947 -0.44063 -0.43837 -0.42771 -0.42207 -0.42060 -0.41581 -0.40408 -0.39706 -0.38750 -0.38389 -0.37972 -0.37343 -0.36896 -0.36103 -0.35860 -0.34965 -0.34281 -0.33548 -0.33122 -0.32523 -0.32486 -0.32087 -0.31752 -0.28771 -0.27352 -0.25106 -0.05994 -0.03627 -0.03186 -0.02762 -0.01071 -0.00031 0.00183 0.00441 0.00756 0.01662 0.01986 0.02423 0.02636 0.03105 0.03817 0.03923 0.04321 0.04400 0.04969 0.05445 0.05674 0.06035 0.06315 0.06690 0.06883 0.07028 0.07752 0.07949 0.08591 0.08851 0.09107 0.09584 0.09934 0.10143 0.10443 0.10652 0.10748 0.11120 0.11819 0.11916 0.12250 0.12558 0.12745 0.12871 0.13057 0.13614 0.13918 0.14048 0.14422 0.14942 0.14977 0.15243 0.15735 0.16196 0.16352 0.16516 0.16602 0.16960 0.17081 0.17372 0.17642 0.17970 0.18360 0.18459 0.18856 0.18896 0.19252 0.19604 0.19721 0.19923 0.20005 0.20470 0.20646 0.21140 0.21327 0.21405 0.21652 0.22061 0.22217 0.22584 0.22821 0.23075 0.23328 0.23424 0.23473 0.23765 0.24282 0.24502 0.24749 0.25127 0.25236 0.25873 0.26341 0.26580 0.26920 0.27250 0.27389 0.27540 0.27642 0.28536 0.28783 0.29298 0.29594 0.29839 0.30135 0.30269 0.30637 0.30766 0.30976 0.31401 0.31782 0.32335 0.32769 0.32871 0.33331 0.33589 0.34052 0.34737 0.35225 0.35280 0.36084 0.36694 0.37223 0.37422 0.38120 0.38513 0.38897 0.40100 0.40413 0.40731 0.41016 0.41407 0.42635 0.43603 0.43839 0.45122 0.45501 0.45743 0.45824 0.46954 0.47856 0.48030 0.49840 0.50229 0.51712 0.52302 0.52666 0.53078 0.53829 0.55142 0.55230 0.55546 0.55729 0.56164 0.56745 0.57971 0.58527 0.58919 0.59195 0.59384 0.59529 0.60253 0.61320 0.61939 0.62304 0.62656 0.62802 0.63747 0.64229 0.64718 0.65185 0.66199 0.66301 0.66869 0.67429 0.67622 0.67963 0.68156 0.68358 0.68542 0.69731 0.70532 0.70674 0.71526 0.71569 0.71744 0.72277 0.72491 0.72914 0.73275 0.74379 0.74508 0.75501 0.75807 0.76221 0.77183 0.77290 0.77999 0.78784 0.79264 0.79462 0.80201 0.80504 0.81535 0.81913 0.82936 0.83572 0.84302 0.84662 0.85041 0.85609 0.85696 0.86327 0.86500 0.86889 0.87779 0.88982 0.89823 0.90481 0.91045 0.91438 0.91573 0.92157 0.93611 0.93870 0.94434 0.95793 0.95976 0.96684 0.98118 1.00000 1.00403 1.00994 1.01245 1.03626 1.04107 1.05660 1.06485 1.07624 1.08087 1.09572 1.09751 1.10780 1.11269 1.11999 1.12499 1.13744 1.15572 1.16110 1.17722 1.17960 1.18622 1.19969 1.21687 1.22216 1.23823 1.24259 1.26032 1.28084 1.28807 1.29130 1.29474 1.31057 1.31204 1.33364 1.34916 1.37161 1.38379 1.39157 1.39366 1.41030 1.41374 1.43961 1.46005 1.47065 1.48439 1.49343 1.49810 1.50386 1.50667 1.51086 1.52412 1.54231 1.54458 1.54799 1.55460 1.56406 1.56952 1.57437 1.57866 1.59061 1.59359 1.60450 1.60576 1.61337 1.61634 1.61804 1.62583 1.62742 1.64242 1.64591 1.65234 1.65401 1.65870 1.66889 1.68448 1.69028 1.69235 1.69887 1.70643 1.71322 1.71928 1.72637 1.73193 1.75011 1.75268 1.75605 1.75720 1.77048 1.77660 1.79005 1.79358 1.80351 1.80640 1.81227 1.82312 1.82771 1.83850 1.84539 1.85896 1.86962 1.88085 1.88806 1.90031 1.90766 1.92395 1.92805 1.93237 1.93945 1.94690 1.95347 1.96788 1.97724 1.98121 1.98340 1.99426 2.00954 2.02273 2.02831 2.04623 2.05377 2.06142 2.07811 2.08349 2.09296 2.10634 2.11069 2.13197 2.13866 2.16027 2.16294 2.17157 2.18496 2.20085 2.20873 2.21803 2.22643 2.23125 2.24061 2.25288 2.25930 2.26476 2.27371 2.28525 2.30652 2.31216 2.32467 2.34132 2.34538 2.36232 2.37181 2.38091 2.40085 2.40426 2.41170 2.42472 2.43919 2.44665 2.45085 2.47567 2.47938 2.49317 2.50339 2.51505 2.51801 2.52838 2.53654 2.54457 2.55166 2.56029 2.57954 2.58974 2.59450 2.60151 2.61355 2.61923 2.63025 2.63595 2.63659 2.65682 2.66206 2.66717 2.68106 2.68753 2.69273 2.70414 2.70742 2.71747 2.72606 2.73783 2.74410 2.75434 2.76407 2.76579 2.77155 2.77987 2.78560 2.80157 2.81769 2.82205 2.82517 2.84596 2.85310 2.86101 2.86901 2.88260 2.88801 2.89804 2.90132 2.91318 2.91943 2.92620 2.93071 2.93977 2.94048 2.95933 2.99112 2.99541 3.02569 3.03747 3.05355 3.08804 3.09230 3.10355 3.11425 3.13251 3.13682 3.14484 3.17840 3.18998 3.19985 3.22379 3.22753 3.26560 3.27727 3.30046 3.35393 3.36770 3.38693 3.40916 3.42848 3.46102 3.47403 3.49681 3.51587 3.55854 3.60138 3.64178 3.65221 3.67397 3.68352 3.71427 3.78665 3.79725 3.80247 3.81133 3.82601 3.83413 3.83746 3.84425 3.86807 3.87714 3.89100 3.91533 3.98227 3.99187 4.05111 4.09119 4.12331 4.14836 4.15193 4.16312 4.23060 4.29072 4.33995 4.34494 4.37692 4.45883 4.55175 4.74466 4.83487 4.88045 5.00264 5.19836 5.44431 5.47658 5.67522 9.77209 23.56515 23.75937 23.79051 23.87148 23.87384 23.89783 23.90303 23.91992 23.95025 23.95711 23.96724 23.98294 24.00968 24.01648 24.06837 24.09083 24.17088 25.82718 26.10869 26.58761 35.44918 35.49588 35.62101 49.99136 215.76372 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 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.340478 -0.278361 0.125490 -0.016232 -0.188882 0.729542 0.174857 -0.015201 -0.504856 -0.653943 -0.797177 -0.626068 -0.395787 -0.748356 0.703581 0.236093 -0.314572 -0.730696 -0.536786 -0.706935 0.040817 0.664385 0.173194 0.160658 0.174718 0.179891 0.167422 0.230528 0.250151 0.162485 0.190543 0.155178 0.165437 0.160382 0.167619 0.165695 0.161127 0.294349 0.235128 0.153721 0.161292 0.176856 0.177668 0.219448 0.415117 1.00000 -6.65090537e+00 3.72136754e+00 -7.86713916e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -16.9049 9.4588 -1.9996 19.4742 -111.4824 -80.6961 -129.7233 -36.6036 8.9618 -12.0408 -4.1818 26.6045 -22.4227 -36.6036 8.9618 -12.0408 -311.9643 228.7386 -26.8768 -158.7940 114.6792 -16.5347 -24.5671 5.3146 -31.9327 15.5200 -8693.7672 -1981.2054 -715.7348 -573.8072 165.8457 -643.4378 -112.1956 54.8797 -20.6330 -1443.6324 -1478.0932 -577.6974 -190.5674 120.5341 -51.3889 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1361.5160673 3.339E-9 5.571E-6 -20.9838981,34.0518808,-13.0679827,-4.1502913,-1.003633,17.3490944 C01 [X(C17H23Cl1N3O1)] 3.0219244 6.7449461 2.0188392 0.000014279 0.000010022 -0.000001253 0.000024127 -0.000010764 -0.000006969 -0.000004986 0.000001849 -0.000017269 0.000006039 -0.000005824 0.000016038 0.000001961 -0.000005480 0.000003844 -0.000000315 0.000000071 0.000013589 0.000000127 0.000006028 -0.000002798 -0.000001595 -0.000005311 0.000000835 0.000002568 -0.000002319 0.000006943 0.000000846 -0.000007430 -0.000006524 -0.000000637 0.000009502 0.000001635 -0.000001733 0.000005407 -0.000006161 0.000001389 0.000000422 0.000004051 -0.000001071 0.000005706 -0.000005120 -0.000000902 0.000002917 0.000000841 -0.000006587 -0.000002433 0.000007753 -0.000003075 -0.000000495 -0.000000881 -0.000005300 -0.000002515 0.000000270 0.000006382 0.000005888 0.000001465 0.000009628 0.000003575 -0.000002141 0.000003867 -0.000000167 0.000006287 -0.000022996 -0.000014297 -0.000001112 -0.000001553 -0.000001269 -0.000003361 -0.000000832 -0.000004240 -0.000006547 -0.000000472 0.000000445 -0.000008619 -0.000000095 0.000002695 -0.000001081 0.000001445 -0.000000151 -0.000001278 0.000001189 0.000000406 -0.000000128 -0.000000133 -0.000001969 0.000004601 -0.000002147 0.000002410 0.000000153 0.000000207 -0.000000349 0.000005532 -0.000000850 -0.000000438 -0.000003106 -0.000001800 -0.000002177 -0.000003050 -0.000001388 -0.000000708 -0.000002786 -0.000000270 0.000003007 -0.000001971 -0.000001910 0.000000723 -0.000001174 -0.000002005 0.000002757 -0.000002250 -0.000010068 0.000000258 0.000000276 0.000001557 -0.000003203 0.000004361 -0.000002250 0.000003942 -0.000002622 -0.000000554 -0.000000856 0.000000097 -0.000002425 0.000003693 -0.000005382 0.000000156 -0.000000060 0.000000484 0.000000153 0.000001888 0.000008328 0.000002028 -0.000001153 0.000006199 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s5;/rC:-5.1057,-3.4155,-.6229;2.2134,1.1034,1.9162;1.3607,2.9466,.111;.2851,3.3287,-.6426;.4572,4.5689,1.157;2.1134,.5862,.5725;3.2876,-.4246,.2954;.7955,-.2598,.4439;2.7327,-1.7005,.9648;1.2517,-1.7427,.5667;2.2401,1.8408,-.3067;-.0735,-.0179,-.8103;4.622,.0133,.9065;3.489,-.6638,-1.2147;-1.3306,-.858,-.7898;1.4694,3.6953,1.1955;-1.4757,-1.9779,-1.6137;-2.3775,-.5403,.0846;-2.6258,-2.7665,-1.5719;-3.5342,-1.3131,.1439;-.2516,4.3175,.0167;-3.6416,-2.4235,-.6884;.1827,.0105,1.308;2.8408,-1.6231,2.0529;3.283,-2.5927,.6554;1.141,-2.243,-.3984;.6407,-2.2994,1.2794;2.0013,1.6406,-1.3462;3.2596,2.2204,-.2493;.5005,-.2427,-1.7128;-.3613,1.0326,-.8676;4.9864,.9464,.465;4.5487,.1554,1.9859;5.3789,-.7542,.7177;4.2064,-1.4771,-1.3567;2.5685,-.9451,-1.729;3.8974,.2201,-1.7125;2.1001,.3848,2.5496;2.2274,3.6152,1.9543;-.6821,-2.2438,-2.3035;-2.2922,.3271,.7314;-2.7258,-3.631,-2.2166;-4.3377,-1.0551,.8227;-1.1272,4.8687,-.2845;.264,5.2846,1.8508; Gaussian 16 GINC-HAMILTON35 APULGAR Optimization metconazole_trans CONF13 octanol EM64L-G16RevC.01 129 C1[X(C17H23ClN3O)] 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s5;/rC:-5.1057,-3.4155,-.6229;2.2134,1.1034,1.9162;1.3607,2.9466,.111;.2851,3.3287,-.6426;.4572,4.5689,1.157;2.1134,.5862,.5725;3.2876,-.4246,.2954;.7955,-.2598,.4439;2.7327,-1.7005,.9648;1.2517,-1.7427,.5667;2.2401,1.8408,-.3067;-.0735,-.0179,-.8103;4.622,.0133,.9065;3.489,-.6638,-1.2147;-1.3306,-.858,-.7898;1.4694,3.6953,1.1955;-1.4757,-1.9779,-1.6137;-2.3775,-.5403,.0846;-2.6258,-2.7665,-1.5719;-3.5342,-1.3131,.1439;-.2516,4.3175,.0167;-3.6416,-2.4235,-.6884;.1827,.0105,1.308;2.8408,-1.6231,2.0529;3.283,-2.5927,.6554;1.141,-2.243,-.3984;.6407,-2.2994,1.2794;2.0013,1.6406,-1.3462;3.2596,2.2204,-.2493;.5005,-.2427,-1.7128;-.3613,1.0326,-.8676;4.9864,.9464,.465;4.5487,.1554,1.9859;5.3789,-.7542,.7177;4.2064,-1.4771,-1.3567;2.5685,-.9451,-1.729;3.8974,.2201,-1.7125;2.1001,.3848,2.5496;2.2274,3.6152,1.9543;-.6821,-2.2438,-2.3035;-2.2922,.3271,.7314;-2.7258,-3.631,-2.2166;-4.3377,-1.0551,.8227;-1.1272,4.8687,-.2845;.264,5.2846,1.8508; Optimization metconazole_trans CONF13 octanol 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.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 1 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 45 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7698 1.4432 0.9646 1.3678 1.4733 1.3224 1.304 1.3376 1.366 1.0154 1.5739 1.5715 1.5372 1.544 1.5316 1.5421 1.5563 1.5449 1.0933 1.5341 1.0962 1.0929 1.0928 1.0914 1.0852 1.0894 1.5121 1.093 1.0907 1.0948 1.0912 1.0943 1.0937 1.0913 1.0935 1.3978 1.4006 1.0755 1.3951 1.0846 1.3924 1.0853 1.3893 1.083 1.3918 1.0831 1.0775 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 6 4 4 11 3 16 16 21 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 45 45 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 109.6458 121.528 110.997 127.4737 104.8921 107.2513 125.7763 126.9718 110.0265 109.1002 103.5542 105.394 111.2207 117.4956 100.7381 113.3327 111.687 112.1073 110.0773 108.7376 105.108 116.9965 105.7972 112.2207 109.726 106.7195 104.8978 109.6645 111.7731 110.7753 112.9678 106.7968 106.1019 109.6858 111.9274 109.852 112.645 106.6412 113.6566 106.1764 106.3879 112.2876 109.3525 108.7003 111.6947 110.0423 109.9902 109.4857 108.4486 107.0548 111.8916 111.9283 109.4716 108.0737 107.3324 107.9612 109.159 113.0309 111.6626 107.48 107.2791 107.9888 121.5616 120.2532 118.1746 106.4948 126.4693 127.0356 121.3833 119.6921 118.9245 121.4405 119.6446 118.9148 118.8337 120.6317 120.5346 118.7805 120.7106 120.5087 110.3641 125.525 124.1107 119.3452 119.2678 121.3866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 45 45 16 16 45 45 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 4 4 11 11 11 11 11 11 16 16 16 16 21 21 16 16 16 16 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 8 11 21 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 3 39 4 44 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 -63.8219 51.3426 177.2203 -179.8952 -0.2973 -110.1155 13.8155 129.4915 70.3575 -165.7115 -50.0355 0.2781 -179.5175 179.8462 0.0507 0.1971 -179.9744 -0.148 179.6461 -179.8954 -0.1013 -0.0362 -179.8676 179.7073 -0.1241 80.872 -39.0596 -162.2918 -36.6182 -156.5498 80.2179 -164.9783 75.0901 -48.1422 -100.2516 134.4977 15.8336 17.8629 -107.3877 133.9482 142.3722 17.1215 -101.5426 -48.8805 -169.429 69.8262 -167.0121 72.4395 -48.3053 71.4462 -49.1022 -169.847 42.0775 -76.9247 164.8339 162.8847 43.8826 -74.3588 -75.942 165.0558 46.8144 -63.8326 57.6466 177.3112 -177.0507 -55.5715 64.0931 61.0076 -177.5132 -57.8486 -171.6538 -52.1011 69.8998 -60.6247 58.928 -179.0712 62.5435 -177.9038 -55.9029 8.2524 -110.3467 131.4958 136.4368 17.8377 -100.3197 -105.0985 136.3024 18.145 -178.1169 60.0614 -57.6434 60.2756 -61.5461 -179.2509 -59.9499 178.2284 60.5236 -31.9826 86.5067 -154.7735 86.2701 -155.2407 -36.5208 -153.9633 -35.474 83.2458 -105.9768 72.8183 16.1653 -165.0396 132.6525 -48.5524 178.6547 -1.4666 -0.1646 179.7141 -178.6407 1.4754 0.1947 -179.6892 -0.0663 179.9316 -179.9459 0.0519 0.0073 -179.839 179.892 0.0457 -179.9304 0.2782 0.0717 -179.7196 179.9592 -0.2493 -0.1941 179.5973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00106 0.00150 0.00220 0.00272 0.00385 0.00431 0.00539 0.00764 0.00899 0.01052 0.01268 0.01584 0.01729 0.01753 0.01801 0.01929 0.02045 0.02245 0.02361 0.02551 0.02636 0.02669 0.02861 0.02880 0.03874 0.03911 0.04031 0.04079 0.04261 0.04264 0.04422 0.04470 0.04532 0.04593 0.04688 0.04839 0.04970 0.05212 0.05335 0.05513 0.05596 0.05962 0.06187 0.06435 0.06560 0.07325 0.07607 0.08080 0.08556 0.09081 0.09321 0.09999 0.10276 0.10928 0.11251 0.11373 0.11509 0.11780 0.11852 0.11934 0.12199 0.12563 0.12666 0.13772 0.14668 0.14797 0.15022 0.15119 0.15828 0.16158 0.18018 0.18495 0.18780 0.19252 0.19395 0.20105 0.20376 0.20591 0.21212 0.22457 0.22907 0.23370 0.24549 0.24752 0.25785 0.26641 0.26979 0.27342 0.28225 0.28541 0.29329 0.29761 0.30709 0.31758 0.32264 0.32870 0.32900 0.33030 0.33126 0.33273 0.33360 0.33498 0.33620 0.33810 0.33935 0.34285 0.34404 0.34440 0.34728 0.35243 0.35384 0.35681 0.35910 0.35959 0.36084 0.37773 0.38125 0.39394 0.40669 0.41778 0.43889 0.45625 0.46157 0.46280 0.46957 0.50212 0.51475 0.52204 0.62728 Angle between quadratic step and forces= 71.34 degrees. 1 2 3 0.00083347 0.00000229 0.00000000 0.00000223 0.00000000 0.00000000 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 3.34435 2.72731 1.82281 2.58473 2.78411 2.49891 2.46422 2.52774 2.58134 1.91875 2.97424 2.96962 2.90481 2.91780 2.89429 2.91418 2.94097 2.91939 2.06608 2.89906 2.07156 2.06524 2.06502 2.06254 2.05081 2.05865 2.85744 2.06545 2.06116 2.06880 2.06199 2.06801 2.06682 2.06222 2.06647 2.64143 2.64674 2.03233 2.63638 2.04960 2.63122 2.05094 2.62542 2.04661 2.63012 2.04673 2.03627 1.91368 2.12106 1.93726 2.22484 1.83071 1.87189 2.19521 2.21608 1.92032 1.90416 1.80736 1.83947 1.94117 2.05069 1.75821 1.97803 1.94931 1.95664 1.92121 1.89783 1.83448 2.04197 1.84651 1.95862 1.91508 1.86261 1.83081 1.91401 1.95081 1.93339 1.97166 1.86396 1.85183 1.91438 1.95350 1.91728 1.96603 1.86124 1.98368 1.85313 1.85682 1.95979 1.90856 1.89718 1.94944 1.92060 1.91969 1.91089 1.89279 1.86846 1.95288 1.95352 1.91064 1.88624 1.87330 1.88428 1.90518 1.97276 1.94888 1.87588 1.87237 1.88476 2.12165 2.09881 2.06254 1.85868 2.20731 2.21719 2.11854 2.08902 2.07562 2.11954 2.08819 2.07545 2.07404 2.10542 2.10373 2.07311 2.10680 2.10327 1.92622 2.19082 2.16614 2.08297 2.08162 2.11860 -1.11390 0.89610 3.09308 -3.13976 -0.00519 -1.92188 0.24113 2.26005 1.22797 -2.89221 -0.87328 0.00485 -3.13317 3.13891 0.00088 0.00344 -3.14115 -0.00258 3.13542 -3.13977 -0.00177 -0.00063 -3.13928 3.13648 -0.00217 1.41148 -0.68172 -2.83253 -0.63911 -2.73231 1.40007 -2.87941 1.31057 -0.84024 -1.74972 2.34743 0.27635 0.31177 -1.87427 2.33784 2.48486 0.29883 -1.77225 -0.85313 -2.95709 1.21870 -2.91491 1.26431 -0.84309 1.24697 -0.85700 -2.96439 0.73439 -1.34259 2.87689 2.84288 0.76590 -1.29781 -1.32544 2.88077 0.81707 -1.11409 1.00612 3.09466 -3.09012 -0.96990 1.11864 1.06478 -3.09819 -1.00965 -2.99592 -0.90933 1.21998 -1.05810 1.02849 -3.12538 1.09159 -3.10501 -0.97569 0.14403 -1.92591 2.29504 2.38127 0.31133 -1.75091 -1.83432 2.37893 0.31669 -3.10873 1.04827 -1.00607 1.05201 -1.07418 -3.12852 -1.04632 3.11067 1.05634 -0.55820 1.50983 -2.70131 1.50570 -2.70946 -0.63741 -2.68717 -0.61914 1.45291 -1.84964 1.27092 0.28214 -2.88048 2.31522 -0.84740 3.11811 -0.02560 -0.00287 3.13660 -3.11787 0.02575 0.00340 -3.13617 -0.00116 3.14040 -3.14065 0.00091 0.00013 -3.13878 3.13971 0.00080 -3.14038 0.00486 0.00125 -3.13670 3.14088 -0.00435 -0.00339 3.13456 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00006 -0.00002 -0.00004 -0.00007 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00003 0.00009 -0.00000 -0.00002 0.00002 0.00004 0.00005 0.00003 0.00004 -0.00007 0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00001 0.00000 -0.00000 0.00015 0.00008 0.00001 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00004 0.00014 -0.00001 0.00000 -0.00012 0.00003 0.00011 -0.00008 0.00001 -0.00002 -0.00007 0.00005 0.00001 -0.00002 0.00015 0.00001 0.00003 -0.00016 0.00001 0.00001 -0.00006 0.00006 -0.00011 0.00008 0.00007 -0.00005 -0.00003 0.00001 -0.00001 0.00001 0.00002 0.00005 0.00000 0.00002 -0.00007 -0.00001 -0.00007 -0.00000 -0.00002 0.00005 0.00001 0.00004 -0.00001 -0.00010 0.00001 0.00003 -0.00001 0.00008 -0.00002 -0.00005 0.00007 -0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00003 -0.00001 -0.00002 0.00002 -0.00002 -0.00000 -0.00000 0.00002 -0.00001 0.00003 0.00002 -0.00004 -0.00681 -0.00674 -0.00664 -0.00005 0.00007 -0.00001 0.00006 0.00007 -0.00015 -0.00009 -0.00007 -0.00007 0.00003 0.00006 0.00017 -0.00004 -0.00003 0.00004 -0.00006 0.00013 0.00003 0.00000 -0.00001 -0.00009 -0.00010 0.00024 0.00024 0.00022 0.00009 0.00009 0.00007 0.00014 0.00013 0.00012 0.00003 0.00003 0.00013 0.00006 0.00005 0.00016 -0.00008 -0.00009 0.00002 -0.00032 -0.00041 -0.00036 -0.00021 -0.00030 -0.00025 -0.00013 -0.00022 -0.00017 -0.00025 -0.00033 -0.00041 -0.00029 -0.00037 -0.00045 -0.00029 -0.00037 -0.00045 -0.00043 -0.00047 -0.00041 -0.00050 -0.00054 -0.00049 -0.00043 -0.00047 -0.00042 -0.00042 -0.00046 -0.00043 -0.00032 -0.00037 -0.00034 -0.00036 -0.00041 -0.00037 -0.00022 -0.00024 -0.00020 -0.00023 -0.00025 -0.00021 -0.00040 -0.00043 -0.00039 0.00022 0.00021 0.00018 0.00022 0.00021 0.00017 0.00028 0.00027 0.00023 0.00031 0.00029 0.00030 0.00036 0.00035 0.00035 0.00043 0.00042 0.00043 0.00068 0.00058 0.00066 0.00056 0.00074 0.00064 -0.00019 -0.00020 -0.00009 -0.00010 0.00019 0.00019 0.00009 0.00009 0.00002 -0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 0.00006 0.00012 0.00011 -0.00008 -0.00007 -0.00008 -0.00007 -0.00010 -0.00006 -0.00002 -0.00004 -0.00007 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00003 0.00009 -0.00000 -0.00002 0.00002 0.00004 0.00005 0.00003 0.00004 -0.00007 0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00001 0.00000 -0.00000 0.00015 0.00008 0.00001 -0.00008 0.00000 -0.00000 0.00000 -0.00000 -0.00004 0.00014 -0.00001 0.00000 -0.00012 0.00003 0.00011 -0.00008 0.00001 -0.00002 -0.00007 0.00005 0.00001 -0.00002 0.00015 0.00001 0.00003 -0.00016 0.00001 0.00001 -0.00006 0.00006 -0.00011 0.00008 0.00007 -0.00005 -0.00003 0.00001 -0.00001 0.00001 0.00002 0.00005 0.00000 0.00002 -0.00007 -0.00001 -0.00007 -0.00000 -0.00002 0.00005 0.00001 0.00004 -0.00001 -0.00010 0.00001 0.00003 -0.00001 0.00008 -0.00002 -0.00005 0.00007 -0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00003 -0.00001 -0.00002 0.00002 -0.00002 -0.00000 -0.00000 0.00002 -0.00001 0.00003 0.00002 -0.00004 -0.00681 -0.00674 -0.00664 -0.00005 0.00007 -0.00001 0.00006 0.00007 -0.00015 -0.00009 -0.00007 -0.00007 0.00003 0.00006 0.00017 -0.00004 -0.00003 0.00004 -0.00006 0.00013 0.00003 0.00000 -0.00001 -0.00009 -0.00010 0.00024 0.00024 0.00022 0.00009 0.00009 0.00007 0.00014 0.00013 0.00012 0.00003 0.00003 0.00013 0.00006 0.00005 0.00016 -0.00008 -0.00009 0.00002 -0.00032 -0.00041 -0.00036 -0.00021 -0.00030 -0.00025 -0.00013 -0.00022 -0.00017 -0.00025 -0.00033 -0.00041 -0.00029 -0.00037 -0.00045 -0.00029 -0.00037 -0.00045 -0.00043 -0.00047 -0.00041 -0.00050 -0.00054 -0.00049 -0.00043 -0.00047 -0.00042 -0.00042 -0.00046 -0.00043 -0.00032 -0.00037 -0.00034 -0.00036 -0.00041 -0.00037 -0.00022 -0.00024 -0.00020 -0.00023 -0.00025 -0.00021 -0.00040 -0.00043 -0.00039 0.00022 0.00021 0.00018 0.00022 0.00021 0.00017 0.00028 0.00027 0.00023 0.00031 0.00029 0.00030 0.00036 0.00035 0.00035 0.00043 0.00042 0.00043 0.00068 0.00058 0.00066 0.00056 0.00074 0.00064 -0.00019 -0.00020 -0.00009 -0.00010 0.00019 0.00019 0.00009 0.00009 0.00002 -0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 0.00006 0.00012 0.00011 -0.00008 -0.00007 -0.00008 -0.00007 3.34425 2.72725 1.82279 2.58469 2.78404 2.49892 2.46422 2.52773 2.58133 1.91875 2.97426 2.96959 2.90490 2.91780 2.89427 2.91420 2.94101 2.91944 2.06611 2.89910 2.07149 2.06525 2.06501 2.06254 2.05081 2.05866 2.85745 2.06544 2.06114 2.06881 2.06197 2.06801 2.06682 2.06223 2.06647 2.64143 2.64674 2.03233 2.63637 2.04959 2.63121 2.05094 2.62544 2.04661 2.63013 2.04673 2.03627 1.91384 2.12114 1.93727 2.22475 1.83072 1.87189 2.19521 2.21607 1.92029 1.90430 1.80735 1.83948 1.94104 2.05071 1.75832 1.97795 1.94932 1.95662 1.92114 1.89788 1.83449 2.04196 1.84666 1.95863 1.91511 1.86245 1.83082 1.91402 1.95075 1.93345 1.97155 1.86404 1.85190 1.91433 1.95347 1.91729 1.96601 1.86125 1.98370 1.85317 1.85682 1.95980 1.90849 1.89717 1.94937 1.92060 1.91967 1.91093 1.89279 1.86850 1.95286 1.95342 1.91065 1.88627 1.87329 1.88436 1.90516 1.97272 1.94895 1.87588 1.87236 1.88477 2.12168 2.09880 2.06252 1.85868 2.20731 2.21719 2.11854 2.08902 2.07562 2.11954 2.08819 2.07545 2.07407 2.10541 2.10371 2.07313 2.10678 2.10327 1.92621 2.19084 2.16613 2.08300 2.08163 2.11855 -1.12071 0.88935 3.08644 -3.13982 -0.00512 -1.92188 0.24119 2.26013 1.22782 -2.89230 -0.87336 0.00478 -3.13314 3.13897 0.00105 0.00340 -3.14117 -0.00254 3.13535 -3.13963 -0.00174 -0.00063 -3.13930 3.13639 -0.00227 1.41173 -0.68148 -2.83230 -0.63902 -2.73222 1.40014 -2.87928 1.31070 -0.84012 -1.74969 2.34745 0.27648 0.31183 -1.87421 2.33800 2.48478 0.29874 -1.77223 -0.85345 -2.95750 1.21834 -2.91512 1.26401 -0.84333 1.24684 -0.85722 -2.96456 0.73414 -1.34292 2.87648 2.84258 0.76552 -1.29826 -1.32573 2.88039 0.81662 -1.11452 1.00566 3.09425 -3.09062 -0.97044 1.11815 1.06435 -3.09866 -1.01006 -2.99634 -0.90980 1.21955 -1.05842 1.02812 -3.12572 1.09123 -3.10541 -0.97607 0.14381 -1.92616 2.29483 2.38104 0.31107 -1.75112 -1.83472 2.37850 0.31630 -3.10850 1.04848 -1.00589 1.05223 -1.07397 -3.12835 -1.04604 3.11094 1.05657 -0.55789 1.51012 -2.70101 1.50606 -2.70911 -0.63706 -2.68673 -0.61872 1.45334 -1.84897 1.27150 0.28280 -2.87992 2.31596 -0.84676 3.11792 -0.02580 -0.00297 3.13650 -3.11768 0.02594 0.00349 -3.13608 -0.00114 3.14037 -3.14062 0.00089 0.00012 -3.13879 3.13970 0.00079 -3.14030 0.00492 0.00137 -3.13659 3.14080 -0.00442 -0.00347 3.13450 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.010589 0.000833 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.529122e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 652 A 630 A 630 993 652 85 85 1980.1052531708 45 45 45 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=131 Grimme-D3 -0.0555230931 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.968668 0.000000 9.101075 2.717219 0.000000 8.633989 3.900996 1.367782 0.000000 9.892622 3.958541 2.131272 2.192271 0.000000 8.340248 1.443231 2.520093 3.512917 4.352708 0.000000 8.957479 2.473025 3.887361 4.897132 5.804142 1.573901 0.000000 6.776469 2.456959 3.272837 3.783994 4.892781 1.571456 2.501949 0.000000 8.179441 3.006193 4.920088 5.819623 6.672379 2.401412 1.544033 2.469801 0.000000 6.680660 3.293333 4.712603 5.302425 6.388675 2.483222 2.440395 1.556294 1.534116 0.000000 9.038230 2.342144 1.473290 2.479698 3.572621 1.537160 2.567380 2.657591 3.794749 3.818451 0.000000 6.074671 3.731114 3.419672 3.369987 5.019021 2.657096 3.561578 1.544875 3.722509 2.574329 3.010198 0.000000 10.427060 2.830073 4.457911 5.674529 6.177515 2.594696 1.531591 3.864012 2.551427 3.815372 3.238016 4.999593 0.000000 9.043913 3.814850 4.395688 5.150998 6.495990 2.578590 1.542119 3.188953 2.529222 3.056610 2.942316 3.643160 2.498269 0.000000 4.562902 4.871322 4.746556 4.490108 6.036353 3.975369 4.763726 2.529846 4.505450 3.048165 4.501880 1.512094 6.250576 4.842236 0.000000 9.854082 2.791205 1.322365 2.217129 1.337622 3.235604 4.592325 4.081952 5.546574 5.478534 2.507951 4.493569 4.855871 5.374926 5.702172 0.000000 4.028126 5.963509 5.938837 5.674793 7.366975 4.923009 5.361484 3.513298 4.943248 3.499729 5.486093 2.540233 6.891793 5.151143 1.397783 6.982133 0.000000 4.026224 5.208935 5.112086 4.752633 5.940454 4.655764 5.670208 3.205580 5.313728 3.853554 5.210089 2.526285 7.069293 6.010009 1.400595 5.828678 2.400872 0.000000 2.733520 7.110572 7.166800 6.818208 8.411806 6.188662 6.628624 4.695902 6.023644 4.544993 6.819388 3.827320 8.148549 6.476085 2.435400 8.135341 1.395113 2.785953 0.000000 2.734511 6.481953 6.488960 6.062373 7.180214 5.973912 6.881087 4.466064 6.332348 4.823780 6.594909 3.816327 8.298450 7.182873 2.436156 7.157295 2.787210 1.392382 2.425164 0.000000 9.152663 4.473834 2.118498 1.304008 1.365985 4.452543 5.923793 4.715008 6.784000 6.268074 3.528121 4.417229 6.562805 6.350004 5.348013 2.176899 6.617297 5.303069 7.638274 6.518898 0.000000 1.769753 7.314635 7.382405 6.964835 8.312549 6.615835 7.278532 5.064703 6.624787 5.097434 7.274897 4.304969 8.761742 7.363411 2.793149 8.192161 2.397092 2.396219 1.389313 1.391798 7.578294 0.000000 6.590409 2.384950 3.382511 3.850467 4.569129 2.144827 3.294703 1.093322 3.090008 2.183120 3.192196 2.133969 4.457393 4.213180 2.728651 3.904642 3.903870 2.890498 4.888057 4.113729 4.517412 4.953321 0.000000 8.574420 2.801120 5.181111 6.190151 6.695147 2.757127 2.173684 2.937842 1.096221 2.179046 4.234001 4.389523 2.676630 3.466642 5.105619 5.558903 5.674649 5.681387 6.658092 6.661975 7.000060 7.083609 3.207671 0.000000 8.525379 4.049048 5.888551 6.762776 7.715213 3.388253 2.197789 3.416821 1.092880 2.203716 4.654957 4.477038 2.940541 2.694509 5.136442 6.566545 5.307684 6.048126 6.317013 6.955105 7.787981 7.055832 4.100522 1.757413 0.000000 6.359760 4.207892 5.219192 5.642393 7.020608 3.145370 2.897583 2.182192 2.164774 1.092764 4.230122 2.568218 4.348671 2.945117 2.860095 6.157314 2.897222 3.938611 3.979872 4.797538 6.719585 4.794775 2.984756 3.046770 2.412693 0.000000 6.155169 3.802378 5.422567 5.957889 6.871833 3.315974 3.389567 2.209513 2.198666 1.091449 4.713254 3.175233 4.619297 4.124167 3.200842 6.052326 3.598916 3.692152 4.360955 4.437606 6.795219 4.714442 2.355062 2.428220 2.730749 1.751719 0.000000 8.751991 3.313172 2.058936 2.507990 4.150277 2.192250 2.935042 2.875800 4.127853 3.958255 1.085244 2.709782 3.819811 2.746114 4.201714 3.311336 5.025371 5.096829 6.393984 6.448790 3.754838 6.985133 3.606903 4.786520 4.854921 4.089174 4.926360 0.000000 10.093633 2.651753 2.064707 3.198569 3.917498 2.158581 2.700594 3.564248 4.138257 4.516964 1.089392 4.053944 2.839574 3.050077 5.553264 2.732724 6.473752 6.285701 7.826575 7.667873 4.098492 8.329764 4.095891 4.499754 4.897390 4.942950 5.442796 1.767098 0.000000 6.533371 4.232693 3.773271 3.734537 5.602565 2.917445 3.439972 2.176839 3.778547 2.830271 3.056815 1.092987 4.890024 3.058854 2.140942 4.990489 2.631748 3.406255 4.020331 4.568637 4.934830 4.791946 3.048072 4.643603 4.344306 2.477730 3.633603 2.435887 3.977548 0.000000 6.508035 3.792566 2.754342 2.395988 4.156216 2.897871 4.097582 2.174488 4.516695 3.515831 2.781227 1.090720 5.386967 4.221794 2.126014 3.833815 3.295641 2.728654 4.478442 4.073394 3.403661 4.768300 2.464527 5.082866 5.361249 3.634092 4.088482 2.486119 3.860602 1.756009 0.000000 11.048171 3.133776 4.155959 5.385621 5.840824 2.897478 2.189659 4.361162 3.512183 4.603200 2.989614 5.306580 1.094759 2.767042 6.688488 4.523213 7.391302 7.522184 8.710934 8.821027 6.245230 9.334351 4.966151 3.705043 3.932321 5.070090 5.484891 3.560025 2.261685 5.126436 5.511981 0.000000 10.619096 2.521412 4.633531 5.929378 6.075102 2.848450 2.187374 4.078839 2.790136 4.060355 3.664154 5.404970 1.091156 3.469519 6.580114 4.757941 7.334879 7.216076 8.524552 8.419225 6.651682 8.993535 4.420699 2.466627 3.305117 4.801024 4.668781 4.449524 3.304867 5.497855 5.746314 1.769270 0.000000 10.899911 3.861057 5.496348 6.668404 7.263012 3.532864 2.158883 4.618157 2.821173 4.246584 4.199442 5.710178 1.094344 2.704460 6.877593 5.942256 7.342898 7.785197 8.565439 8.949076 7.610315 9.280836 5.285261 2.996591 2.788701 4.628464 5.015362 4.626387 3.778171 5.474281 6.217404 1.763495 1.767672 0.000000 9.539989 4.619885 5.460860 6.243589 7.545132 3.515658 2.163658 4.044528 2.758786 3.535525 3.997141 4.554709 2.741536 1.093714 5.600248 6.384256 5.709846 6.804630 6.956070 7.886420 7.438942 7.933052 5.050147 3.675796 2.479080 3.301765 4.509905 3.818753 3.974164 3.922218 5.234663 3.130619 3.735643 2.490148 0.000000 8.137628 4.196401 4.470926 4.965844 6.571913 2.801601 2.210385 2.886967 2.802474 2.764089 3.145103 2.946877 3.475699 1.091280 4.011594 5.594081 4.175594 5.283612 5.506630 6.394275 6.220577 6.467965 3.978541 3.851786 2.985012 2.343709 3.821120 2.674726 3.561860 2.184085 3.638300 3.773272 4.351085 3.731078 1.761851 0.000000 9.770439 4.096790 4.146510 4.884368 6.243462 2.921968 2.195209 3.808182 3.494709 4.005825 2.711006 4.079093 2.725192 1.093530 5.417179 5.140878 5.806103 6.571351 7.175735 7.811918 6.082223 8.054455 4.792351 4.323388 3.727747 3.923224 5.089726 2.397374 2.559036 3.428255 4.417114 2.540681 3.755807 3.008312 1.761394 1.767423 0.000000 8.742426 0.964588 3.613361 4.706471 4.705857 1.987315 2.673328 2.559562 2.694515 3.029408 3.208997 4.021856 3.032784 4.147115 4.946272 3.631929 5.974980 5.194290 7.017849 6.357304 5.235726 7.165017 2.314676 2.197039 3.721870 4.063973 3.308759 4.094406 3.542291 4.595660 4.260855 3.604446 2.523164 3.924772 4.812725 4.504862 4.628462 0.000000 10.480794 2.512112 2.143807 3.255492 2.163050 3.331164 4.493968 4.398576 5.430619 5.619948 2.874121 5.112398 4.450365 5.472104 6.340283 1.075465 7.597712 6.478344 8.758570 7.794997 3.223835 8.825784 4.194310 5.275019 6.429539 6.405805 6.160819 3.852686 2.804791 5.595781 4.618886 4.117355 4.166544 5.527445 6.388317 5.871844 5.268839 3.287295 0.000000 4.875059 6.114999 6.078034 5.894640 7.725607 4.908722 5.081487 3.696922 4.757870 3.496963 5.404619 2.748521 6.597790 4.591288 2.152222 7.221136 1.084601 3.388145 2.141584 3.871764 6.972760 3.376357 4.344281 5.636850 4.959689 2.636799 3.819664 4.817204 6.299601 2.398296 3.591557 7.069235 7.177427 6.934131 5.037954 3.547277 5.233701 6.180747 7.805192 0.000000 4.874083 4.723037 4.537700 4.188098 5.072786 4.416162 5.647066 3.156118 5.423653 4.107408 4.889869 2.723673 6.923533 6.179986 2.154830 5.070553 3.388043 1.085311 3.871220 2.139615 4.538575 3.376707 2.560878 5.647845 6.293967 4.434967 3.975060 4.947328 5.947203 3.754764 2.604357 7.309839 6.957151 7.747001 7.060255 5.594529 6.655492 4.754098 5.721377 4.290964 0.000000 2.872339 7.993087 8.085851 7.744668 9.420680 6.998728 7.262997 5.553534 6.606260 5.208939 7.632007 4.697448 8.776287 6.959305 3.416311 9.105840 2.158462 3.868966 1.083018 3.405521 8.619014 2.152213 5.843142 7.297056 6.740312 4.492640 5.032693 7.133893 8.598427 4.705669 5.399905 9.360657 9.214933 9.086929 7.309812 5.956654 7.677994 7.882309 9.717843 2.471565 4.954221 0.000000 2.872537 6.983650 6.999408 6.537190 7.398042 6.661382 7.669461 5.208219 7.101269 5.637423 7.275227 4.682485 9.023534 8.097064 3.417885 7.511837 3.870283 2.156883 3.405014 1.083083 6.797834 2.154235 4.669585 7.305319 7.776095 5.737484 5.151879 7.221769 8.342477 5.522471 4.798634 9.543261 9.043599 9.721866 8.827785 7.363404 8.710379 6.819083 8.135847 4.954822 2.470344 4.297792 0.000000 9.196306 5.493643 3.168706 2.120017 2.162847 5.438382 6.917054 5.525349 7.721085 7.077753 4.528552 5.026566 7.618843 7.265257 5.752641 3.210869 6.983167 5.563917 7.886682 6.647770 1.077548 7.724129 5.277742 7.959435 8.718138 7.465592 7.546777 4.619017 5.124365 5.551262 3.955098 7.302254 7.719221 8.657432 8.358617 7.038853 6.992550 6.209106 4.223323 7.406942 4.797498 8.861917 6.828227 0.000000 10.518834 4.613753 3.113843 3.169051 1.015359 5.208544 6.645002 5.744809 7.461373 7.211603 4.518793 5.942426 6.904370 7.428423 6.873727 2.099575 8.232441 6.635282 9.213358 7.801974 2.136626 9.006479 5.302614 7.375464 8.520260 7.905295 7.614871 5.149502 4.772155 6.580758 5.085318 6.560590 6.684764 7.994553 8.458783 7.545482 7.179659 5.279010 2.579223 8.650440 5.689024 10.245492 7.900923 2.582197 0.000000 C17H23ClN3O(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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s5;/rC:6.2522,.2947,-.4075;-2.6286,-.2989,-1.5101;-2.7144,1.6226,.4093;-1.9514,2.5383,1.0801;-3.1052,3.5028,-.5151;-2.0265,-.7066,-.2634;-2.3332,-2.2256,.012;-.4631,-.6135,-.3928;-1.263,-2.9003,-.8733;.0101,-2.0732,-.6525;-2.7074,.1961,.7778;.2992,.0484,.7766;-3.7535,-2.6393,-.3845;-2.1048,-2.5939,1.4919;1.7856,.1159,.5079;-3.4145,2.2019,-.5514;2.6862,-.7312,1.16;2.2926,1.0237,-.4305;4.0539,-.6846,.8889;3.6536,1.0874,-.7177;-2.2044,3.6769,.4969;4.52,.2254,-.0518;-.2737,-.0011,-1.2785;-1.5749,-2.8612,-1.9235;-1.1349,-3.9559,-.621;.5483,-2.4468,.222;.7018,-2.1337,-1.4947;-2.2283,.1373,1.7498;-3.7507,-.0989,.8843;.1207,-.5059,1.7015;-.0693,1.0627,.9353;-4.5112,-2.1196,.2109;-3.9565,-2.4411,-1.4382;-3.8826,-3.7122,-.2119;-2.1835,-3.6785,1.6082;-1.1216,-2.2953,1.8594;-2.8597,-2.142,2.1414;-2.2275,-.7871,-2.2389;-4.0994,1.7175,-1.2243;2.3209,-1.4405,1.8947;1.6152,1.6961,-.9472;4.7411,-1.3459,1.4022;4.0331,1.7959,-1.4437;-1.7741,4.6275,.766;-3.4803,4.2195,-1.1288; 0.3885556 0.1407496 0.1132249 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= 630 RedAO= T EigKep= 1.28D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 9.29D-07 NBFU= 628 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= 644 642 643 644 644 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.51606732224 -1361.51606732 1 1.356329737073e+03 -7.127697209468e+03 2.429807044924e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414714807 LenY= 1414289051 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 13922 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 2.29D+02 7.14D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 3.02D+01 1.02D+00. 135 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 1.95D-01 5.28D-02. 135 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 7.58D-04 2.54D-03. 135 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 2.71D-06 2.30D-04. 113 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 5.67D-09 9.80D-06. 35 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 8.15D-12 3.04D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 8.82D-15 7.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 826 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.186 2.647 301.800 3.397 -27.860 258.605 364.638 -2.549 328.470 6.713 -39.493 301.309 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT98413.600S Fri Nov 1 06:44:21 2024 -101.56130 -19.14191 -14.46197 -14.43860 -14.39850 -10.31339 -10.29258 -10.25326 -10.24361 -10.24256 -10.19430 -10.19271 -10.19258 -10.19182 -10.18754 -10.18686 -10.18579 -10.17739 -10.16710 -10.16648 -10.16266 -10.15939 -9.47585 -7.24025 -7.23078 -7.23047 -1.15642 -1.04817 -0.99890 -0.91442 -0.90020 -0.86148 -0.84782 -0.79643 -0.79441 -0.76602 -0.75474 -0.72223 -0.70925 -0.69106 -0.68975 -0.66188 -0.64448 -0.63147 -0.62839 -0.59904 -0.58093 -0.56892 -0.54428 -0.53550 -0.52268 -0.51448 -0.51078 -0.49911 -0.48577 -0.48377 -0.46737 -0.46476 -0.44947 -0.44063 -0.43837 -0.42771 -0.42207 -0.42060 -0.41581 -0.40408 -0.39706 -0.38750 -0.38389 -0.37972 -0.37343 -0.36896 -0.36103 -0.35860 -0.34965 -0.34281 -0.33548 -0.33122 -0.32523 -0.32486 -0.32087 -0.31752 -0.28771 -0.27352 -0.25106 -0.05994 -0.03627 -0.03186 -0.02762 -0.01071 -0.00031 0.00183 0.00441 0.00756 0.01662 0.01986 0.02423 0.02636 0.03105 0.03817 0.03923 0.04321 0.04400 0.04969 0.05445 0.05674 0.06035 0.06315 0.06690 0.06883 0.07028 0.07752 0.07949 0.08591 0.08851 0.09107 0.09584 0.09934 0.10143 0.10443 0.10652 0.10748 0.11120 0.11819 0.11916 0.12250 0.12558 0.12745 0.12871 0.13057 0.13614 0.13918 0.14048 0.14422 0.14942 0.14977 0.15243 0.15735 0.16196 0.16352 0.16516 0.16602 0.16960 0.17081 0.17372 0.17642 0.17970 0.18360 0.18459 0.18856 0.18896 0.19252 0.19604 0.19721 0.19923 0.20005 0.20470 0.20646 0.21140 0.21327 0.21405 0.21652 0.22061 0.22217 0.22584 0.22821 0.23075 0.23328 0.23424 0.23473 0.23765 0.24282 0.24502 0.24749 0.25127 0.25236 0.25873 0.26341 0.26580 0.26920 0.27250 0.27389 0.27540 0.27642 0.28536 0.28783 0.29298 0.29594 0.29839 0.30135 0.30269 0.30637 0.30766 0.30976 0.31401 0.31782 0.32335 0.32769 0.32871 0.33331 0.33589 0.34052 0.34737 0.35225 0.35280 0.36084 0.36694 0.37223 0.37422 0.38120 0.38513 0.38897 0.40100 0.40413 0.40731 0.41016 0.41407 0.42635 0.43603 0.43839 0.45122 0.45501 0.45743 0.45824 0.46954 0.47856 0.48030 0.49840 0.50229 0.51712 0.52302 0.52666 0.53078 0.53829 0.55142 0.55230 0.55546 0.55729 0.56164 0.56745 0.57971 0.58527 0.58919 0.59195 0.59384 0.59529 0.60253 0.61320 0.61939 0.62304 0.62656 0.62802 0.63747 0.64229 0.64718 0.65185 0.66199 0.66301 0.66869 0.67429 0.67622 0.67963 0.68156 0.68358 0.68542 0.69731 0.70532 0.70674 0.71526 0.71569 0.71744 0.72277 0.72491 0.72914 0.73275 0.74379 0.74508 0.75501 0.75807 0.76221 0.77183 0.77290 0.77999 0.78784 0.79264 0.79462 0.80201 0.80504 0.81535 0.81913 0.82936 0.83572 0.84302 0.84662 0.85041 0.85609 0.85696 0.86327 0.86500 0.86889 0.87779 0.88982 0.89823 0.90481 0.91045 0.91438 0.91573 0.92157 0.93611 0.93870 0.94434 0.95793 0.95976 0.96684 0.98118 1.00000 1.00403 1.00994 1.01245 1.03626 1.04107 1.05660 1.06485 1.07624 1.08087 1.09572 1.09751 1.10780 1.11269 1.11999 1.12499 1.13744 1.15572 1.16110 1.17722 1.17960 1.18622 1.19969 1.21687 1.22216 1.23823 1.24259 1.26032 1.28084 1.28807 1.29130 1.29474 1.31057 1.31204 1.33364 1.34916 1.37161 1.38379 1.39157 1.39366 1.41030 1.41374 1.43961 1.46005 1.47065 1.48439 1.49343 1.49810 1.50386 1.50667 1.51086 1.52412 1.54231 1.54458 1.54799 1.55460 1.56406 1.56952 1.57437 1.57866 1.59061 1.59359 1.60450 1.60576 1.61337 1.61634 1.61804 1.62583 1.62742 1.64242 1.64591 1.65234 1.65401 1.65870 1.66889 1.68448 1.69028 1.69235 1.69887 1.70643 1.71322 1.71928 1.72637 1.73193 1.75011 1.75268 1.75605 1.75720 1.77048 1.77660 1.79005 1.79358 1.80351 1.80640 1.81227 1.82312 1.82771 1.83850 1.84539 1.85896 1.86962 1.88085 1.88806 1.90031 1.90766 1.92395 1.92805 1.93237 1.93945 1.94690 1.95347 1.96788 1.97724 1.98121 1.98340 1.99426 2.00954 2.02273 2.02831 2.04623 2.05377 2.06142 2.07811 2.08349 2.09296 2.10634 2.11069 2.13197 2.13866 2.16027 2.16294 2.17157 2.18496 2.20085 2.20873 2.21803 2.22643 2.23125 2.24061 2.25288 2.25930 2.26476 2.27371 2.28525 2.30652 2.31216 2.32467 2.34132 2.34538 2.36232 2.37181 2.38091 2.40085 2.40426 2.41170 2.42472 2.43919 2.44665 2.45085 2.47567 2.47938 2.49317 2.50339 2.51505 2.51801 2.52838 2.53654 2.54457 2.55166 2.56029 2.57954 2.58974 2.59450 2.60151 2.61355 2.61923 2.63025 2.63595 2.63659 2.65682 2.66206 2.66717 2.68106 2.68753 2.69273 2.70414 2.70742 2.71747 2.72606 2.73783 2.74410 2.75434 2.76407 2.76579 2.77155 2.77987 2.78560 2.80157 2.81769 2.82205 2.82517 2.84596 2.85310 2.86101 2.86901 2.88260 2.88801 2.89804 2.90132 2.91318 2.91943 2.92620 2.93071 2.93977 2.94048 2.95933 2.99112 2.99541 3.02569 3.03747 3.05355 3.08804 3.09230 3.10355 3.11425 3.13251 3.13682 3.14484 3.17840 3.18998 3.19985 3.22379 3.22753 3.26560 3.27727 3.30046 3.35393 3.36770 3.38693 3.40916 3.42848 3.46102 3.47403 3.49681 3.51587 3.55854 3.60138 3.64178 3.65221 3.67397 3.68352 3.71427 3.78665 3.79725 3.80247 3.81133 3.82601 3.83413 3.83746 3.84425 3.86807 3.87714 3.89100 3.91533 3.98227 3.99187 4.05111 4.09119 4.12331 4.14836 4.15193 4.16312 4.23060 4.29072 4.33995 4.34494 4.37692 4.45883 4.55175 4.74466 4.83487 4.88045 5.00264 5.19836 5.44431 5.47658 5.67522 9.77209 23.56515 23.75937 23.79051 23.87148 23.87384 23.89783 23.90303 23.91992 23.95025 23.95711 23.96724 23.98294 24.00968 24.01648 24.06837 24.09083 24.17088 25.82718 26.10869 26.58761 35.44918 35.49588 35.62101 49.99136 215.76372 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 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.340478 -0.278361 0.125490 -0.016232 -0.188882 0.729542 0.174857 -0.015201 -0.504856 -0.653943 -0.797176 -0.626068 -0.395786 -0.748356 0.703581 0.236093 -0.314572 -0.730696 -0.536786 -0.706935 0.040817 0.664385 0.173194 0.160658 0.174719 0.179891 0.167422 0.230528 0.250151 0.162485 0.190543 0.155178 0.165437 0.160382 0.167619 0.165695 0.161127 0.294349 0.235128 0.153721 0.161292 0.176856 0.177668 0.219448 0.415117 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O N N N C C C C C C C C C C C C C C C C C 0.340478 0.015989 0.125490 -0.016232 0.226234 0.729542 0.174857 0.157993 -0.169479 -0.306629 -0.316497 -0.273041 0.085210 -0.253915 0.703581 0.471221 -0.160851 -0.569404 -0.359930 -0.529267 0.260265 0.664385 1.00000 -6.65090491e+00 3.72136647e+00 -7.86712612e-01 3.47185794e+02 2.64686409e+00 3.01800415e+02 3.39694102e+00 -2.78595436e+01 2.58605112e+02 -5.6790 -0.0020 -0.0015 -0.0005 9.1812 12.4307 26.7644 35.0730 43.0828 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5614 34.6299 42.7453 53.6147 66.3330 93.0910 121.9308 137.8988 165.2324 166.7374 196.7939 206.9609 223.0118 240.2257 269.0010 276.7035 300.8039 311.0196 325.3465 344.2990 368.9461 381.6146 405.8514 415.6596 420.2998 429.8922 438.9314 492.6808 547.5498 553.8194 582.0203 613.4249 629.9305 645.4640 661.3953 679.5727 713.0907 714.1668 733.8818 768.0696 794.3197 821.3283 837.8529 853.7383 867.8703 883.3508 883.6162 907.0313 924.8846 937.8391 961.4712 964.2421 970.0253 976.4028 986.1036 994.1451 1000.0759 1010.4733 1018.4416 1026.8018 1042.8037 1070.2161 1093.2604 1100.1200 1106.6627 1120.4640 1128.0659 1144.9713 1147.0264 1189.0789 1205.4844 1212.3311 1219.6988 1226.6757 1231.3939 1252.0064 1257.7896 1272.8693 1308.0917 1315.3985 1321.5976 1335.1833 1343.7363 1351.3307 1353.9335 1360.8199 1392.9256 1400.3942 1409.1479 1416.0063 1425.5516 1434.9948 1455.2972 1478.8252 1482.0342 1487.8982 1491.1215 1499.3773 1505.3882 1507.2815 1510.4372 1517.1253 1578.7598 1587.0993 1611.7792 1629.0637 3013.4978 3022.2553 3032.2507 3042.5049 3048.0304 3055.0112 3072.6763 3076.2569 3086.9083 3090.7778 3104.0134 3105.9250 3107.1365 3116.6290 3166.4738 3171.6744 3184.4652 3196.9197 3198.5069 3288.7538 3315.0816 3585.0058 3810.6454 4.7371 5.8607 4.5244 4.0718 4.4769 4.0571 4.8682 5.3533 1.4237 3.1378 3.4179 1.5334 1.3568 2.7356 2.2968 3.4043 1.9093 4.9370 4.1254 4.0082 2.9012 2.7525 2.3327 6.1449 3.0111 2.2810 2.3704 3.1659 2.7064 2.8855 3.1960 3.1546 2.8344 6.8677 5.4911 4.7073 1.3625 2.7056 4.0118 3.5671 1.8844 2.8701 1.2484 2.1268 2.6016 1.8253 1.4778 1.4721 2.1692 1.6884 1.4318 1.4424 1.9264 3.4996 1.3653 2.1502 2.9715 3.3480 1.4829 4.1880 2.0863 2.3677 2.9257 2.5000 2.1672 1.5025 2.1183 1.3470 1.4327 1.9886 1.1298 2.3392 1.8404 3.0289 1.8998 1.6022 1.8082 1.7560 1.5081 2.0051 1.6747 1.6035 1.6005 1.3208 1.6433 1.6207 1.2802 1.4299 1.2932 1.6869 1.2563 2.2728 3.6575 1.0614 1.0602 1.1023 1.0720 1.0794 1.0825 1.0697 1.0895 2.2316 3.5513 4.3278 6.4775 5.7768 1.0675 1.0391 1.0396 1.0801 1.0653 1.0666 1.0931 1.1012 1.1012 1.1036 1.1000 1.0775 1.0881 1.0984 1.0896 1.0900 1.1017 1.0943 1.0949 1.1044 1.1067 1.0860 1.0669 0.0018 0.0041 0.0049 0.0069 0.0116 0.0207 0.0426 0.0600 0.0229 0.0514 0.0780 0.0387 0.0398 0.0930 0.0979 0.1536 0.1018 0.2814 0.2573 0.2799 0.2327 0.2362 0.2264 0.6255 0.3134 0.2484 0.2691 0.4528 0.4781 0.5215 0.6379 0.6994 0.6627 1.6858 1.4152 1.2808 0.4082 0.8130 1.2730 1.2398 0.7005 1.1407 0.5164 0.9133 1.1545 0.8392 0.6798 0.7136 1.0932 0.8749 0.7798 0.7902 1.0680 1.9657 0.7822 1.2521 1.7510 2.0141 0.9062 2.6015 1.3367 1.5978 2.0603 1.7827 1.5638 1.1114 1.5882 1.0404 1.1106 1.6566 0.9673 2.0256 1.6131 2.6853 1.6973 1.4797 1.6855 1.6763 1.5204 2.0441 1.7234 1.6842 1.7027 1.4211 1.7749 1.7683 1.4635 1.6522 1.5130 1.9929 1.5043 2.7575 4.5639 1.3676 1.3719 1.4378 1.4043 1.4298 1.4454 1.4318 1.4645 3.0263 5.2152 6.4229 9.9145 9.0327 5.7115 5.5920 5.6317 5.8911 5.8312 5.8650 6.0804 6.1399 6.1826 6.2115 6.2445 6.1240 6.1893 6.2858 6.4368 6.4601 6.5824 6.5892 6.5995 7.0376 7.1661 8.2232 9.1275 1.8909 3.0180 6.2852 9.2456 0.2602 2.3102 19.4820 3.8447 102.3273 34.4424 0.3545 20.0047 37.1106 10.8486 1.4916 2.2166 0.0909 0.9342 4.0750 6.6061 21.5798 1.4127 1.1401 16.4679 1.1709 10.3817 7.2538 24.9413 17.9748 5.6043 3.3011 16.8045 76.7720 0.1978 46.2244 3.9512 94.7144 13.3240 16.2916 33.3330 9.1834 36.7415 0.0206 36.5298 19.2908 15.5450 11.1788 17.8036 24.7266 8.1621 3.3738 1.0784 1.6060 4.6286 0.0613 3.7302 7.1131 9.8332 7.4672 50.3490 32.8299 33.9569 54.4539 66.1635 2.9235 3.2131 38.2129 66.1903 0.6680 6.7792 0.1650 2.7068 0.3766 10.9528 9.1854 4.3894 7.0363 6.1455 11.1396 48.0349 5.3366 9.1318 0.6126 0.4808 14.2450 33.0359 2.2092 7.3170 9.3308 19.5608 17.2617 2.9823 67.1640 1.4924 3.9190 26.1566 13.9046 15.7711 3.7030 5.1179 5.8144 115.8607 32.4449 76.4509 1.8023 3.0466 57.8764 45.7749 30.4102 10.8456 30.1538 38.1354 43.4768 31.9634 77.1711 51.1097 29.1486 10.9276 43.0312 31.5183 13.3237 11.8970 1.0095 3.6840 0.8959 31.9605 54.5664 366.3117 91.9748 -0.05 0.11 -0.06 0.04 -0.01 -0.00 0.05 0.00 -0.03 0.07 -0.01 -0.04 0.13 -0.00 -0.08 -0.00 -0.02 0.02 -0.05 -0.01 0.01 0.00 -0.06 0.06 -0.04 -0.04 0.04 -0.03 -0.07 0.05 -0.01 0.01 -0.01 -0.01 -0.09 0.09 -0.05 0.02 -0.01 -0.09 -0.01 0.02 -0.01 -0.04 0.07 0.08 0.01 -0.05 0.01 -0.14 -0.09 -0.05 0.10 0.19 0.00 -0.10 -0.13 -0.06 0.15 0.16 0.13 -0.02 -0.07 -0.03 0.05 -0.01 0.04 -0.05 0.07 -0.03 -0.05 0.03 -0.07 -0.04 0.05 -0.04 -0.08 0.05 -0.03 -0.08 0.05 -0.03 0.00 0.00 -0.02 0.04 -0.04 0.01 -0.14 0.06 -0.03 -0.11 0.13 -0.05 0.04 -0.03 -0.02 0.03 -0.02 -0.08 0.03 -0.02 -0.12 -0.01 0.02 -0.08 -0.04 0.04 -0.08 0.01 0.00 0.06 -0.01 0.01 0.07 0.02 -0.05 0.04 -0.25 -0.18 -0.07 0.18 0.32 0.02 -0.17 -0.26 -0.08 0.27 0.25 0.16 -0.03 -0.08 0.17 -0.00 -0.09 0.01 0.17 0.08 -0.06 -0.02 -0.00 0.08 -0.00 0.01 0.10 -0.04 0.05 0.18 0.03 0.03 -0.04 -0.03 -0.01 -0.08 -0.02 0.00 -0.04 -0.08 -0.04 -0.11 -0.06 -0.00 -0.08 -0.09 -0.03 0.01 -0.01 -0.00 -0.01 -0.09 -0.06 -0.10 0.02 0.02 -0.07 -0.02 0.00 -0.01 -0.07 -0.08 0.13 0.04 0.00 0.02 0.06 0.04 -0.05 -0.15 -0.18 0.03 0.13 0.09 -0.04 -0.09 -0.14 0.16 -0.02 0.06 -0.00 0.06 0.00 -0.04 -0.09 -0.05 -0.12 -0.06 0.00 -0.14 -0.06 0.01 -0.08 -0.09 -0.04 -0.10 -0.12 -0.04 0.01 -0.04 -0.00 -0.01 0.04 0.00 0.01 -0.09 -0.06 -0.00 -0.09 -0.05 -0.08 0.04 0.03 -0.11 0.02 0.03 -0.13 0.02 0.03 -0.10 -0.02 0.01 -0.06 -0.04 -0.01 -0.05 0.00 0.01 -0.07 -0.01 -0.01 0.12 0.08 -0.02 0.05 0.12 0.11 -0.08 -0.26 -0.28 0.06 0.24 0.19 -0.07 -0.15 -0.21 0.19 -0.05 0.08 0.23 0.05 0.03 0.06 0.05 0.12 -0.08 0.01 0.05 -0.01 0.01 0.02 0.11 0.02 -0.14 -0.12 -0.02 -0.00 -0.02 0.01 0.02 -0.01 0.01 0.03 -0.03 0.01 -0.06 -0.07 0.02 -0.06 -0.05 0.02 -0.15 0.03 0.02 0.05 0.02 -0.04 -0.06 -0.04 0.02 0.14 0.10 -0.01 0.01 0.02 -0.06 -0.07 -0.15 -0.02 0.10 0.00 -0.10 -0.10 0.05 0.00 0.00 0.01 -0.08 -0.06 0.06 0.03 0.05 0.04 0.00 -0.15 0.04 -0.01 0.03 -0.07 0.05 -0.04 -0.16 0.03 -0.03 -0.05 0.02 -0.08 0.03 -0.01 -0.21 -0.13 0.04 -0.21 0.10 0.04 0.02 0.05 0.01 0.12 0.03 -0.06 -0.08 0.04 -0.04 -0.03 0.01 0.00 0.22 -0.13 0.05 0.16 -0.02 0.02 0.12 0.05 -0.00 0.01 0.15 -0.07 -0.07 0.18 0.03 0.08 -0.18 -0.05 0.04 -0.25 -0.04 0.22 -0.02 -0.15 -0.16 0.06 0.04 0.03 -0.00 -0.11 -0.08 0.08 0.08 0.11 0.10 0.01 -0.25 -0.20 -0.04 0.02 -0.01 -0.03 0.05 -0.08 -0.09 -0.01 0.02 0.01 -0.03 -0.11 0.00 0.12 0.14 0.03 -0.04 -0.03 -0.02 -0.01 0.04 -0.02 0.05 -0.04 0.04 -0.07 0.01 0.01 -0.01 -0.01 0.06 -0.11 -0.03 0.00 -0.03 -0.04 0.04 -0.07 0.03 -0.08 0.16 0.15 0.01 0.04 -0.03 0.03 -0.05 0.17 0.02 -0.13 -0.07 -0.03 -0.08 0.00 0.07 0.00 -0.06 -0.05 -0.05 0.01 0.05 0.03 -0.03 0.01 0.11 -0.02 -0.01 0.01 -0.09 0.07 -0.06 -0.07 -0.03 0.01 0.06 0.02 0.00 0.08 0.07 -0.16 -0.07 0.09 -0.17 -0.04 -0.00 -0.02 -0.04 0.03 -0.05 -0.04 0.05 -0.06 -0.03 0.05 -0.07 0.05 -0.14 0.23 -0.07 -0.07 0.18 0.10 -0.10 0.14 0.13 0.02 0.07 0.18 -0.01 -0.04 0.21 0.04 0.09 -0.09 -0.11 0.00 0.28 0.03 -0.25 -0.10 -0.05 -0.12 0.03 0.11 0.03 -0.09 -0.09 -0.08 0.04 0.08 0.08 -0.09 0.01 0.21 0.23 0.04 -0.08 -0.08 -0.04 -0.06 -0.04 0.00 0.03 -0.01 -0.01 0.03 0.12 -0.05 -0.07 0.11 -0.03 -0.05 -0.02 0.01 0.03 0.05 -0.01 -0.02 -0.03 0.08 0.02 0.04 0.08 -0.10 0.02 0.12 -0.12 -0.05 -0.01 0.03 -0.05 -0.01 0.09 0.05 -0.06 0.02 0.12 -0.07 -0.04 -0.05 0.02 0.10 -0.01 -0.00 0.04 -0.03 0.08 0.13 -0.07 -0.01 0.05 -0.03 0.07 0.10 -0.08 -0.02 0.01 0.19 -0.06 -0.12 -0.06 0.01 0.03 -0.06 0.18 0.09 -0.01 0.11 -0.08 0.10 0.07 -0.15 0.10 0.08 -0.18 -0.04 0.22 -0.17 -0.08 -0.03 0.04 -0.05 -0.00 -0.01 -0.04 -0.08 0.04 -0.06 -0.02 0.17 0.05 -0.15 0.11 -0.01 0.01 0.05 0.12 -0.08 -0.05 0.10 -0.07 -0.08 0.15 -0.11 -0.08 0.17 -0.07 0.01 -0.07 -0.03 0.03 -0.09 0.02 0.11 -0.01 0.11 0.18 -0.09 -0.05 0.02 -0.02 0.10 0.12 -0.10 -0.07 -0.04 0.29 -0.08 -0.19 0.13 -0.03 -0.06 -0.00 -0.05 0.06 -0.06 -0.01 0.01 0.00 -0.03 0.05 0.12 -0.08 -0.03 0.06 -0.02 0.06 -0.03 -0.02 -0.02 -0.00 -0.03 -0.01 -0.02 0.00 -0.04 0.05 -0.03 0.06 0.02 -0.01 0.12 -0.02 -0.04 0.01 -0.04 0.15 -0.11 0.03 -0.08 -0.08 -0.07 0.02 0.01 -0.04 0.12 -0.09 -0.03 0.00 0.10 -0.09 0.06 -0.09 0.02 0.13 -0.05 -0.09 0.01 -0.06 0.04 0.08 -0.01 0.16 -0.07 -0.02 -0.02 0.02 -0.01 -0.04 -0.09 -0.11 0.11 -0.05 0.05 0.05 -0.03 0.09 -0.07 0.06 0.21 0.11 -0.06 0.20 -0.02 -0.07 0.01 -0.02 -0.03 0.00 -0.05 0.25 -0.05 -0.04 0.16 -0.23 -0.02 -0.05 -0.17 0.10 -0.15 -0.10 0.03 -0.07 -0.01 0.06 0.01 0.03 -0.13 0.15 0.08 -0.18 -0.07 -0.05 0.04 0.12 -0.03 -0.12 0.04 0.16 -0.14 0.06 -0.12 0.06 0.17 -0.05 -0.13 -0.04 -0.06 0.09 0.09 0.03 0.25 -0.10 -0.07 0.06 0.00 0.08 -0.05 -0.02 -0.03 0.04 -0.10 -0.13 0.08 0.03 -0.12 0.13 -0.03 -0.10 -0.11 0.15 0.19 0.03 -0.03 -0.10 0.03 -0.02 0.02 0.03 -0.06 -0.07 0.02 -0.10 0.06 0.02 -0.07 -0.05 0.03 0.02 -0.16 -0.03 -0.06 -0.03 0.02 -0.05 0.08 0.05 0.08 0.05 -0.03 -0.01 0.03 -0.06 0.14 0.05 -0.02 0.02 0.05 -0.04 0.01 0.05 -0.02 0.03 0.06 -0.04 0.03 0.06 0.01 0.04 0.09 -0.04 0.03 0.04 0.07 -0.05 -0.06 -0.01 -0.21 0.07 0.03 -0.07 0.17 0.09 -0.03 -0.08 -0.04 -0.10 -0.10 -0.03 0.00 -0.13 0.01 0.07 -0.21 -0.05 -0.07 -0.04 -0.06 -0.07 -0.03 0.04 -0.06 0.11 -0.02 -0.06 0.09 0.05 -0.05 0.10 -0.04 0.10 0.13 0.10 0.01 -0.02 0.12 0.20 0.05 0.13 -0.04 -0.11 -0.12 0.19 0.07 -0.02 0.01 0.05 -0.05 0.00 0.05 -0.01 0.04 0.06 -0.04 0.03 0.06 0.01 0.02 0.17 -0.21 0.21 0.32 -0.04 0.11 0.08 0.05 -0.00 -0.02 -0.04 0.03 -0.02 0.01 -0.00 -0.02 -0.00 0.07 0.03 0.00 0.03 0.01 0.07 0.01 0.02 -0.00 0.08 0.08 0.13 0.04 0.07 0.07 0.11 0.07 -0.07 0.03 -0.04 -0.01 0.03 0.10 0.12 -0.09 -0.05 0.03 0.05 0.03 -0.03 -0.08 0.01 -0.04 0.08 0.01 -0.03 -0.14 -0.07 -0.06 -0.14 -0.07 -0.04 -0.17 -0.13 -0.08 -0.17 -0.13 0.03 0.02 0.01 -0.06 -0.13 -0.11 0.01 0.12 0.10 0.15 -0.01 0.06 0.18 0.06 0.11 0.09 0.14 0.07 0.09 0.15 0.08 -0.14 0.02 -0.00 -0.08 0.03 -0.12 -0.02 0.02 0.09 0.05 0.05 0.12 0.05 -0.18 -0.06 0.15 -0.07 -0.05 0.21 -0.11 -0.09 0.06 0.05 0.06 0.00 0.10 0.06 -0.01 0.04 -0.00 0.20 0.12 -0.02 -0.07 0.11 0.01 -0.02 -0.14 -0.06 -0.08 -0.14 -0.05 -0.03 -0.18 -0.16 -0.09 -0.18 -0.14 0.07 -0.00 0.02 0.00 0.09 0.05 -0.03 -0.00 0.01 -0.01 0.02 0.02 0.03 -0.01 0.04 0.00 0.03 0.02 -0.00 -0.04 -0.02 0.03 0.01 -0.01 0.02 0.01 0.00 0.01 -0.00 -0.04 0.01 -0.04 0.03 0.01 -0.00 -0.05 0.06 -0.00 0.03 -0.01 -0.01 -0.02 0.02 0.04 -0.01 0.00 0.02 0.01 -0.02 -0.00 -0.01 0.03 -0.05 0.01 -0.03 -0.00 -0.00 -0.02 -0.00 -0.01 -0.03 -0.00 0.00 -0.02 -0.00 -0.00 -0.02 0.01 -0.02 -0.03 -0.00 0.00 0.03 0.01 -0.03 -0.01 -0.13 0.04 0.04 -0.01 0.12 0.08 0.02 -0.08 -0.04 -0.00 -0.10 0.09 -0.01 0.02 0.07 -0.01 0.07 -0.02 -0.03 -0.03 -0.02 -0.02 -0.02 0.02 0.05 -0.01 0.04 0.08 -0.01 -0.01 0.04 -0.03 -0.10 0.03 0.03 0.04 -0.07 -0.01 0.06 0.10 0.02 0.58 0.68 -0.10 0.04 -0.08 0.02 -0.03 -0.00 -0.00 -0.03 -0.00 -0.01 -0.03 0.00 0.01 -0.02 -0.00 -0.00 -0.04 0.03 -0.04 -0.02 -0.07 -0.04 -0.09 0.00 0.04 0.03 0.02 0.04 0.15 0.03 0.00 0.07 0.11 -0.01 -0.05 -0.01 -0.00 0.06 -0.02 0.02 0.03 -0.02 -0.02 0.04 -0.05 -0.01 0.03 0.01 -0.06 0.04 -0.05 0.05 0.17 0.03 0.05 -0.03 0.02 -0.02 0.02 0.02 -0.02 0.04 -0.07 -0.04 -0.05 0.02 -0.00 0.08 -0.04 0.01 -0.07 -0.01 -0.01 -0.06 0.00 -0.02 -0.08 -0.02 -0.02 -0.07 -0.01 -0.03 -0.05 0.08 -0.01 -0.08 -0.02 -0.02 0.03 -0.09 -0.04 0.06 0.13 -0.07 -0.03 -0.02 -0.16 -0.05 -0.07 0.10 0.12 -0.08 0.11 0.24 0.05 0.02 0.17 0.05 0.16 -0.04 0.06 -0.00 -0.04 0.02 -0.08 0.04 0.11 -0.07 0.05 -0.05 -0.04 -0.04 0.04 0.06 0.10 -0.08 -0.09 0.02 -0.04 -0.01 0.01 -0.14 -0.03 -0.44 -0.45 0.10 0.12 -0.11 0.02 -0.09 0.00 -0.01 -0.07 0.00 -0.02 -0.08 -0.03 -0.03 -0.05 -0.02 -0.03 -0.14 0.13 -0.02 -0.12 -0.05 -0.01 -0.03 -0.00 0.03 0.16 0.04 -0.07 -0.07 -0.05 0.01 -0.03 -0.10 0.01 0.03 -0.04 0.01 0.06 0.02 -0.03 0.01 0.05 -0.01 0.05 -0.04 0.04 -0.05 0.03 -0.07 -0.00 -0.07 0.09 -0.04 -0.04 -0.05 0.00 0.04 0.02 -0.07 0.17 0.15 0.14 0.02 -0.03 -0.01 0.05 0.00 -0.04 -0.02 0.00 -0.03 0.02 -0.01 -0.02 0.02 -0.02 -0.04 -0.01 -0.04 -0.02 -0.01 -0.05 0.03 -0.08 0.01 -0.04 -0.02 -0.04 0.11 -0.10 0.01 -0.01 0.19 -0.08 -0.14 -0.01 -0.19 -0.13 -0.13 0.14 0.09 -0.11 0.16 -0.09 -0.06 -0.03 -0.03 -0.09 -0.13 0.01 0.10 0.05 -0.03 0.04 -0.06 0.06 0.24 0.26 -0.18 0.22 0.18 -0.16 0.19 0.16 0.20 0.02 -0.06 0.15 0.05 -0.08 0.17 -0.03 0.03 0.23 0.06 -0.05 -0.06 0.01 -0.00 -0.04 0.03 -0.01 -0.02 0.03 -0.02 -0.04 -0.02 -0.04 -0.01 -0.02 -0.06 0.08 -0.10 0.01 0.06 -0.01 0.01 -0.02 0.01 -0.00 0.00 0.00 -0.02 -0.02 -0.03 0.02 -0.01 -0.04 0.02 0.02 -0.04 0.00 0.02 0.01 -0.02 0.02 0.03 0.00 0.01 0.03 -0.04 0.03 -0.01 0.04 0.02 0.04 -0.07 0.02 -0.03 -0.00 -0.00 -0.01 -0.01 0.01 0.08 -0.01 -0.02 0.10 0.03 -0.00 -0.01 0.01 -0.01 -0.04 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.01 0.01 -0.05 0.01 -0.01 -0.01 0.01 -0.00 0.06 -0.02 0.00 -0.11 0.05 0.07 0.02 0.13 0.11 0.06 -0.11 -0.06 0.05 -0.13 0.04 -0.02 -0.01 0.03 -0.05 0.03 -0.01 -0.03 -0.02 0.01 -0.01 0.02 0.01 0.44 -0.33 0.17 -0.30 -0.12 -0.19 0.17 0.39 0.01 0.10 0.07 -0.04 0.14 0.04 -0.05 0.11 -0.01 -0.26 -0.27 0.02 -0.00 -0.04 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.01 0.02 -0.05 0.00 0.03 -0.04 -0.01 0.00 0.02 -0.02 -0.06 -0.02 0.01 0.01 0.02 -0.01 0.00 0.02 -0.01 -0.01 0.02 -0.00 -0.02 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.02 -0.05 -0.01 -0.01 0.04 -0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.04 0.03 0.05 -0.02 -0.02 0.01 -0.03 0.01 0.00 0.02 -0.01 0.01 -0.02 0.02 0.01 -0.02 0.02 0.01 -0.01 0.03 0.01 -0.01 0.03 -0.00 0.02 -0.00 0.01 -0.01 0.03 0.00 -0.03 -0.02 0.01 0.12 -0.05 -0.04 -0.00 -0.14 -0.10 -0.02 0.09 0.06 -0.03 0.10 -0.01 0.00 -0.00 -0.02 0.03 -0.00 -0.03 0.04 0.00 0.02 0.02 -0.04 -0.00 0.21 -0.18 0.08 -0.35 -0.04 -0.10 0.03 0.37 0.40 -0.05 -0.08 -0.07 0.28 0.06 -0.13 -0.29 -0.05 0.25 0.32 -0.05 0.00 0.02 -0.01 0.01 -0.03 0.02 0.01 -0.02 0.02 0.01 -0.01 0.03 0.01 -0.01 0.03 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.03 0.05 -0.06 -0.02 0.11 -0.03 -0.04 -0.00 0.06 -0.03 0.01 0.04 0.03 -0.04 -0.03 0.00 0.04 -0.07 0.01 0.04 -0.03 0.02 -0.02 -0.08 -0.00 -0.00 -0.00 0.01 -0.05 0.04 0.04 -0.01 0.01 -0.01 0.02 -0.09 0.04 -0.07 0.01 0.04 0.17 -0.00 0.00 -0.06 0.00 -0.01 -0.03 0.03 -0.01 -0.06 0.04 0.02 -0.05 0.03 0.00 -0.04 0.08 0.01 -0.03 0.07 0.01 -0.02 -0.02 0.00 -0.03 0.08 0.04 -0.09 -0.12 0.03 0.02 -0.01 -0.06 -0.01 -0.00 -0.08 -0.02 0.11 0.08 -0.12 0.11 0.09 -0.02 -0.02 0.05 -0.05 0.06 -0.10 0.11 -0.06 0.04 0.06 -0.20 0.01 -0.37 0.24 -0.11 0.17 0.08 0.25 -0.15 -0.26 0.17 0.17 0.09 -0.01 0.32 0.00 -0.03 0.13 -0.05 -0.24 -0.07 -0.03 -0.01 -0.04 0.04 -0.03 -0.06 0.03 0.02 -0.06 0.02 0.00 -0.03 0.09 0.03 -0.03 0.09 0.03 -0.01 -0.05 0.05 -0.06 -0.06 0.00 -0.06 0.06 0.07 0.05 -0.02 0.00 0.01 0.03 -0.00 0.02 0.02 -0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.03 0.04 -0.03 -0.00 -0.01 -0.02 -0.02 -0.06 0.01 0.00 0.01 0.02 -0.11 0.07 0.02 -0.10 0.00 -0.01 0.11 0.02 -0.00 -0.00 -0.02 0.01 -0.01 0.02 0.03 0.02 -0.04 -0.05 0.02 -0.02 0.01 0.07 -0.06 -0.05 0.07 -0.05 -0.01 0.01 -0.01 -0.02 0.08 -0.05 0.03 0.03 0.08 -0.06 -0.01 -0.00 -0.05 -0.00 -0.01 0.03 -0.06 -0.11 -0.07 0.01 -0.11 0.01 -0.02 0.01 0.01 0.01 0.01 0.13 -0.20 0.03 -0.03 -0.15 0.20 -0.03 -0.19 0.02 -0.01 -0.10 0.01 0.13 -0.11 -0.01 0.43 0.08 0.03 -0.17 0.51 0.12 -0.26 -0.18 -0.08 0.03 -0.01 -0.00 0.01 -0.03 0.02 0.06 0.00 -0.04 -0.08 -0.00 -0.01 0.04 0.09 -0.07 -0.08 0.08 -0.06 -0.02 0.02 -0.03 -0.00 -0.03 -0.03 0.02 0.03 -0.01 -0.03 -0.06 -0.03 0.17 -0.09 -0.09 0.11 -0.07 -0.05 -0.06 -0.09 0.06 -0.03 -0.00 -0.01 -0.04 0.03 0.00 -0.03 0.09 0.02 -0.03 0.07 -0.02 -0.04 0.10 -0.02 0.03 -0.03 -0.02 -0.01 0.08 0.04 -0.06 0.05 0.03 -0.09 0.07 0.02 0.00 0.05 0.05 0.10 -0.12 -0.04 -0.00 0.02 0.03 0.02 0.02 0.03 -0.00 -0.04 -0.01 0.02 -0.05 -0.01 -0.05 -0.06 0.04 0.01 -0.06 -0.02 -0.05 0.12 0.04 -0.05 0.09 -0.01 0.01 0.07 -0.05 -0.03 0.09 -0.03 -0.05 0.12 -0.03 0.03 -0.07 -0.02 0.00 0.06 -0.01 -0.02 0.08 0.04 0.02 0.09 0.04 -0.02 -0.14 0.25 -0.19 0.28 0.10 0.02 -0.00 -0.20 0.19 0.05 0.01 -0.21 0.33 0.12 -0.28 -0.13 -0.07 0.09 0.03 -0.02 0.12 -0.16 -0.04 -0.00 0.04 0.05 0.04 0.04 0.04 -0.02 -0.06 -0.01 0.02 -0.06 -0.02 -0.15 -0.03 0.09 -0.15 -0.09 0.11 0.02 -0.02 0.02 -0.08 0.07 0.03 0.05 -0.03 -0.05 0.02 -0.04 -0.03 -0.02 -0.02 0.02 -0.04 0.00 -0.01 -0.01 0.01 -0.04 -0.02 -0.01 0.03 -0.01 0.03 -0.05 -0.01 -0.01 0.08 0.00 -0.01 0.01 -0.00 -0.02 0.05 0.00 -0.08 -0.00 0.05 0.11 -0.03 -0.00 -0.00 0.02 0.03 -0.03 -0.04 0.02 0.01 0.00 -0.02 0.00 0.01 0.02 0.02 -0.03 -0.02 0.02 -0.02 -0.02 -0.03 0.02 0.00 0.02 -0.04 0.01 -0.03 0.03 0.03 0.14 -0.06 -0.06 0.01 -0.13 -0.10 -0.03 0.12 0.07 -0.02 0.15 0.03 0.03 -0.01 0.00 0.02 0.05 0.02 -0.05 0.03 -0.00 -0.03 0.09 -0.03 0.02 -0.12 0.03 -0.28 -0.05 0.02 -0.05 0.19 -0.35 0.16 0.13 0.20 -0.21 -0.19 0.31 0.49 0.01 -0.06 0.17 -0.02 0.04 -0.03 -0.04 0.05 -0.00 0.01 -0.03 -0.00 0.03 0.03 0.03 -0.04 -0.05 0.02 -0.03 -0.05 -0.02 0.05 -0.04 -0.01 0.04 -0.06 -0.06 -0.01 -0.04 0.04 0.08 0.02 -0.05 -0.11 0.01 -0.10 -0.06 -0.02 0.01 0.03 0.01 0.02 0.05 0.05 0.03 0.04 -0.02 0.06 0.02 0.07 0.07 0.03 0.04 0.08 0.09 -0.02 -0.00 0.00 0.04 -0.05 -0.02 0.05 0.14 -0.01 0.02 -0.02 0.03 0.00 -0.17 -0.16 0.01 -0.00 -0.09 0.00 -0.13 -0.12 -0.05 -0.12 -0.13 0.02 0.09 0.06 -0.02 0.11 0.07 -0.02 -0.06 0.04 -0.01 0.19 0.15 -0.04 0.05 0.01 0.10 0.11 0.03 0.09 0.06 -0.01 -0.03 0.12 0.15 0.12 0.07 0.15 -0.02 0.07 0.01 -0.01 -0.00 0.00 0.06 -0.08 -0.04 0.15 -0.02 0.07 0.08 0.08 0.08 0.05 0.33 0.02 -0.01 0.12 -0.19 0.12 -0.04 -0.03 -0.03 0.05 0.10 -0.06 -0.13 0.02 -0.05 0.07 0.05 0.02 0.04 -0.12 0.00 -0.19 -0.18 -0.09 -0.20 -0.17 0.06 0.13 0.07 -0.02 0.16 0.11 -0.03 -0.08 0.11 -0.03 0.05 0.09 -0.00 0.02 0.02 -0.09 0.20 0.19 -0.05 -0.04 -0.15 -0.04 -0.12 -0.08 0.00 0.06 0.02 0.03 -0.01 0.05 0.03 -0.02 0.01 0.04 -0.07 -0.03 0.00 -0.09 0.04 0.02 -0.08 -0.07 0.02 -0.00 0.03 0.01 -0.02 -0.02 0.03 0.05 -0.03 0.04 -0.03 0.01 0.01 0.07 0.07 -0.02 0.06 -0.12 0.01 0.06 0.06 0.01 0.06 0.06 -0.01 -0.04 -0.03 -0.00 -0.04 -0.04 0.00 -0.06 0.04 -0.01 -0.08 -0.07 0.02 -0.07 -0.04 -0.02 -0.20 0.05 0.00 -0.07 0.15 0.12 -0.08 -0.12 -0.07 -0.08 -0.14 0.03 0.16 0.03 0.04 -0.06 0.06 -0.01 -0.00 -0.02 -0.07 -0.04 -0.07 0.03 0.01 0.01 0.05 0.16 -0.01 -0.00 0.03 -0.14 0.31 -0.05 -0.04 -0.05 0.20 0.06 -0.10 -0.24 -0.00 -0.30 0.22 0.06 -0.03 0.16 -0.18 0.01 0.09 0.09 0.02 0.09 0.09 -0.01 -0.04 -0.03 0.00 -0.06 -0.05 0.03 -0.10 0.13 0.03 0.13 0.08 -0.05 0.04 -0.04 0.23 0.13 0.04 0.03 -0.02 -0.05 0.03 -0.03 -0.04 -0.02 -0.00 0.02 0.01 -0.01 0.09 -0.05 -0.02 0.03 -0.01 -0.02 0.10 -0.08 0.01 -0.02 -0.05 0.00 -0.09 -0.04 0.01 0.03 0.03 0.06 -0.00 -0.01 -0.15 0.00 -0.02 -0.01 0.03 0.00 0.04 -0.10 0.02 -0.01 -0.04 -0.08 0.00 -0.05 0.06 0.01 -0.10 -0.05 -0.05 0.08 0.09 -0.02 0.06 -0.01 -0.02 0.01 0.01 -0.03 0.13 -0.07 0.02 0.11 -0.14 0.04 -0.00 -0.07 0.01 -0.07 0.08 -0.09 -0.21 -0.18 0.10 -0.20 -0.10 0.04 0.07 -0.06 0.04 -0.02 0.10 0.14 0.06 0.01 0.06 -0.07 -0.10 -0.06 -0.19 0.09 -0.38 -0.07 0.04 -0.12 0.21 -0.12 0.00 0.07 0.02 -0.08 -0.03 0.04 0.09 0.05 0.17 0.02 0.09 0.03 -0.00 -0.05 -0.18 0.03 -0.09 0.12 0.02 -0.17 -0.11 -0.09 0.12 0.19 -0.05 0.08 -0.04 -0.01 0.05 -0.04 0.01 0.04 0.06 -0.00 -0.02 0.02 0.16 -0.06 0.06 0.00 0.02 0.04 0.04 0.01 -0.02 -0.03 -0.00 -0.06 0.01 -0.05 -0.04 -0.02 -0.06 -0.07 0.02 0.03 0.05 -0.12 0.12 -0.02 0.04 0.05 -0.06 -0.02 -0.03 -0.06 0.02 0.04 -0.07 -0.00 0.03 0.11 -0.07 -0.09 -0.05 -0.02 0.00 0.04 -0.04 0.02 -0.02 -0.01 -0.02 -0.03 -0.04 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.02 -0.02 0.02 -0.01 0.02 0.03 0.02 -0.05 0.03 0.04 0.14 -0.44 0.09 0.14 -0.03 0.44 0.08 0.11 0.01 -0.06 0.07 0.01 -0.13 -0.12 0.00 -0.09 0.07 -0.12 -0.05 0.04 0.05 -0.02 0.04 0.04 -0.01 0.06 0.06 -0.13 -0.02 0.03 -0.12 0.01 0.07 0.23 -0.09 -0.18 0.12 -0.02 -0.18 0.15 -0.19 0.04 -0.18 -0.01 -0.05 0.05 -0.08 0.04 0.00 -0.03 -0.02 -0.02 -0.04 -0.03 -0.03 -0.00 -0.00 -0.04 0.02 0.02 -0.07 0.05 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 0.01 0.04 0.13 -0.04 -0.02 -0.01 -0.01 -0.02 -0.03 -0.00 0.01 0.00 -0.00 0.03 0.04 -0.06 0.01 0.00 -0.01 0.03 0.05 -0.08 0.05 0.04 -0.00 0.04 0.06 0.00 0.07 -0.00 -0.02 0.01 0.01 -0.04 -0.02 -0.09 0.18 -0.18 -0.12 0.01 0.02 -0.03 0.03 -0.02 0.01 -0.01 0.03 -0.02 0.02 -0.01 -0.01 0.03 0.02 0.02 -0.02 -0.03 0.01 -0.02 0.01 -0.02 0.00 -0.01 0.02 -0.03 0.04 0.04 -0.08 0.05 0.05 -0.00 0.09 0.04 -0.02 -0.02 0.10 0.06 0.09 -0.00 0.05 0.14 0.01 -0.06 0.09 -0.06 0.05 -0.08 -0.01 -0.07 0.05 0.03 -0.04 0.06 -0.04 0.23 -0.20 -0.27 0.18 0.05 -0.07 0.38 -0.31 -0.12 -0.13 -0.20 -0.25 0.19 -0.25 -0.12 -0.07 -0.04 0.10 -0.06 -0.02 0.02 -0.03 0.06 -0.03 0.02 -0.04 -0.02 0.06 0.06 0.04 -0.03 -0.05 0.02 -0.03 0.02 -0.03 0.02 0.02 0.01 0.00 -0.00 -0.03 0.02 0.07 0.00 0.01 0.02 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.04 -0.03 0.01 0.04 -0.01 0.00 -0.01 -0.07 0.01 0.01 -0.05 -0.01 -0.04 -0.03 0.00 0.01 -0.01 0.15 -0.09 0.01 -0.02 -0.06 0.04 -0.02 0.03 0.03 -0.09 0.07 0.01 -0.01 -0.00 0.07 -0.08 0.03 -0.03 -0.05 0.09 0.06 0.06 -0.03 -0.07 0.03 -0.04 -0.00 -0.01 0.00 -0.02 0.06 -0.06 -0.05 -0.04 -0.05 -0.11 0.01 0.03 -0.07 0.01 -0.00 0.01 -0.03 -0.09 -0.11 -0.00 -0.10 -0.08 -0.01 0.03 -0.04 0.02 -0.06 -0.24 0.46 0.05 0.13 0.26 -0.45 -0.08 -0.03 -0.15 0.12 -0.03 -0.09 0.02 -0.02 -0.07 0.04 -0.02 0.02 0.07 -0.02 -0.03 0.09 -0.02 0.09 0.07 -0.04 0.04 0.02 -0.02 -0.00 0.15 -0.12 0.04 -0.10 -0.05 0.18 0.14 0.14 -0.05 -0.16 0.05 -0.07 -0.01 -0.00 0.01 -0.02 -0.01 0.01 0.25 0.00 -0.06 0.08 0.02 0.03 -0.02 -0.00 -0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.05 -0.01 0.02 0.07 -0.00 0.06 -0.02 -0.05 -0.04 -0.01 0.05 -0.07 0.02 -0.03 -0.04 0.05 0.00 0.01 -0.21 -0.01 -0.00 0.10 0.03 0.01 -0.05 0.01 0.10 -0.21 -0.01 0.05 -0.01 0.01 -0.01 -0.15 0.04 0.01 -0.15 -0.12 -0.02 -0.13 -0.01 -0.06 -0.10 0.01 0.10 0.01 -0.01 0.00 0.03 0.05 0.04 -0.01 -0.04 -0.03 -0.09 0.27 -0.04 -0.06 -0.01 -0.28 -0.02 -0.06 -0.03 0.04 -0.02 -0.03 0.04 0.05 0.02 0.06 -0.04 0.03 -0.28 0.03 0.00 -0.24 -0.01 -0.09 0.07 0.03 -0.03 0.16 0.05 -0.00 0.07 0.03 -0.03 -0.08 0.01 0.11 -0.08 0.00 0.21 -0.12 0.03 0.00 0.05 0.00 0.03 -0.01 0.03 -0.02 -0.09 0.03 0.04 -0.12 -0.19 -0.16 -0.22 -0.12 -0.09 -0.20 0.07 0.11 0.02 -0.02 0.01 0.02 0.02 0.01 -0.04 -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 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.03 0.03 -0.01 -0.02 -0.01 -0.00 0.00 0.00 -0.02 0.04 -0.01 0.01 -0.00 0.00 -0.00 0.07 0.13 0.17 -0.01 -0.14 -0.14 0.01 -0.13 -0.16 0.03 0.15 0.13 0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.01 -0.00 0.00 0.01 -0.05 0.00 0.01 -0.00 0.04 0.02 0.00 -0.02 -0.02 0.01 -0.02 0.02 0.01 -0.00 0.00 0.00 0.02 0.00 0.09 0.02 0.05 0.05 -0.07 -0.02 -0.01 0.01 -0.04 -0.01 0.00 -0.02 -0.01 0.01 0.01 0.00 -0.01 0.01 0.01 -0.04 0.01 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.10 0.29 0.34 -0.06 -0.31 -0.29 0.01 -0.29 -0.35 0.05 0.31 0.30 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 0.03 -0.07 0.01 -0.05 0.00 -0.03 -0.04 -0.03 -0.02 0.02 0.05 0.00 -0.01 -0.05 0.01 -0.04 -0.05 -0.09 -0.02 -0.01 0.08 0.04 -0.06 -0.03 0.02 0.03 -0.02 0.13 0.01 0.09 -0.01 0.08 0.05 -0.10 -0.02 0.02 -0.01 0.06 -0.09 -0.01 -0.00 0.02 -0.04 0.05 -0.02 -0.01 -0.04 -0.03 -0.01 -0.02 -0.00 -0.00 0.02 0.01 -0.01 -0.01 -0.01 0.02 -0.01 0.01 0.01 0.04 0.03 -0.04 0.02 0.10 0.09 -0.18 -0.05 0.11 -0.02 0.08 0.09 -0.01 -0.08 -0.03 0.12 -0.06 0.43 0.19 -0.05 0.19 -0.06 0.47 -0.01 0.21 0.13 0.04 0.12 -0.09 0.00 0.00 0.12 -0.22 0.01 0.05 -0.12 -0.02 0.02 0.04 0.07 0.03 -0.02 0.14 -0.14 -0.01 0.10 -0.13 0.11 -0.03 0.03 -0.05 0.10 -0.05 -0.00 -0.07 -0.06 -0.02 -0.03 -0.01 -0.00 0.02 0.00 -0.03 -0.03 -0.04 0.07 -0.04 0.03 0.06 0.07 0.01 0.01 0.00 -0.00 0.02 -0.00 -0.10 -0.03 -0.01 -0.03 -0.02 -0.06 -0.01 0.01 -0.00 0.01 -0.02 0.06 -0.04 -0.05 0.07 0.07 -0.03 0.06 -0.03 -0.09 0.06 0.10 -0.09 0.03 0.06 0.13 0.03 0.02 -0.00 -0.04 0.01 0.02 -0.03 -0.07 0.09 -0.07 0.03 -0.01 0.00 -0.01 -0.02 0.00 -0.03 -0.01 0.02 0.01 -0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.04 0.02 -0.00 -0.03 -0.02 0.02 0.05 -0.03 -0.10 0.02 0.10 -0.11 0.06 0.13 -0.12 0.08 0.09 -0.07 -0.06 0.08 0.42 0.11 -0.11 0.19 -0.05 0.36 0.04 -0.16 -0.06 -0.00 -0.06 0.15 -0.13 -0.11 -0.19 0.17 -0.07 -0.10 0.12 -0.05 -0.09 0.14 -0.10 -0.14 0.13 -0.11 -0.05 0.16 -0.20 0.20 0.07 -0.05 -0.04 -0.02 0.03 -0.05 -0.01 0.05 0.03 0.01 0.03 0.01 -0.02 -0.01 0.01 0.01 0.01 0.03 0.03 -0.06 0.04 0.04 0.02 0.03 -0.01 -0.01 -0.01 -0.11 -0.00 -0.02 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.01 -0.01 -0.01 0.04 0.04 -0.06 -0.00 0.06 0.02 0.09 -0.02 0.03 -0.07 0.01 0.03 0.01 -0.07 -0.03 0.04 -0.00 -0.07 0.02 0.08 0.11 0.03 -0.01 -0.00 -0.01 -0.03 -0.00 0.03 0.14 0.14 -0.01 -0.01 0.01 -0.00 -0.05 -0.06 0.01 -0.04 -0.05 0.00 -0.04 -0.04 0.01 -0.04 -0.05 0.00 -0.01 -0.00 0.03 0.16 0.17 0.17 -0.02 0.04 -0.09 0.02 0.04 -0.15 0.00 0.04 0.09 -0.14 -0.11 -0.10 -0.08 -0.13 -0.02 -0.05 -0.05 0.04 -0.03 -0.14 0.00 0.12 0.13 -0.06 0.06 0.02 -0.04 -0.07 -0.03 0.04 -0.07 -0.01 0.13 -0.02 0.02 -0.03 -0.05 -0.13 -0.00 -0.09 0.02 -0.01 -0.10 0.05 -0.13 0.07 -0.08 -0.02 -0.02 0.02 -0.04 -0.24 -0.26 -0.02 -0.23 -0.27 -0.03 -0.23 -0.25 -0.02 -0.25 -0.27 -0.00 -0.01 -0.01 0.00 -0.02 -0.00 0.03 0.00 -0.00 -0.06 -0.07 0.03 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.02 0.00 0.05 0.07 0.02 0.00 0.17 -0.04 0.07 -0.04 0.08 -0.04 0.05 0.07 0.05 -0.07 -0.01 -0.00 0.04 -0.01 0.03 0.03 0.04 0.05 -0.00 0.04 -0.04 0.01 -0.15 -0.02 -0.07 -0.09 -0.00 -0.02 -0.01 -0.04 -0.01 -0.01 -0.03 -0.00 -0.02 -0.04 0.03 0.04 -0.02 0.03 0.04 -0.00 -0.02 0.01 -0.04 -0.08 -0.07 0.13 -0.05 0.08 0.01 -0.07 0.05 -0.19 0.07 0.22 0.20 -0.14 -0.14 -0.12 -0.02 -0.15 -0.09 0.02 0.03 -0.01 0.01 -0.12 0.04 0.16 0.12 0.08 0.07 -0.11 -0.01 -0.11 0.05 -0.06 -0.16 0.03 0.29 -0.01 0.16 -0.07 -0.01 -0.36 -0.03 -0.10 -0.08 -0.04 -0.10 -0.07 -0.00 -0.02 0.03 0.00 -0.03 -0.00 -0.04 0.12 0.11 -0.02 0.12 0.12 -0.02 0.17 0.20 0.01 0.18 0.19 -0.01 -0.02 0.01 -0.00 -0.01 0.01 -0.01 0.00 0.00 -0.09 0.09 -0.12 0.01 -0.00 0.00 -0.01 0.02 0.02 0.02 -0.00 -0.02 -0.05 -0.04 -0.10 0.03 -0.08 0.05 -0.03 -0.05 0.14 0.01 -0.02 -0.04 0.02 -0.03 -0.02 0.06 -0.04 -0.07 -0.00 0.07 0.12 0.04 0.03 -0.00 -0.00 -0.04 0.14 -0.01 -0.05 -0.07 -0.02 0.01 0.03 0.01 -0.00 -0.03 0.01 -0.00 -0.02 0.01 0.03 0.03 0.03 0.03 0.03 0.00 0.01 -0.01 0.00 -0.06 -0.06 0.05 -0.03 0.18 -0.06 0.18 -0.01 0.00 -0.07 -0.24 0.16 -0.14 -0.15 -0.10 0.13 -0.14 0.19 -0.07 -0.14 0.07 -0.02 0.08 0.05 0.26 0.24 0.08 0.13 -0.07 0.07 0.09 -0.02 0.14 0.14 0.00 -0.11 0.03 -0.10 -0.03 -0.04 0.16 -0.01 -0.04 0.17 -0.03 -0.01 0.09 -0.17 0.12 -0.18 -0.04 0.01 0.05 0.02 0.10 0.08 0.05 0.11 0.08 0.03 0.15 0.16 0.06 0.14 0.16 0.00 0.01 -0.01 0.01 -0.01 -0.02 -0.02 -0.00 0.00 0.01 -0.01 -0.05 -0.01 0.00 0.01 0.02 -0.00 -0.02 -0.02 0.00 0.02 -0.05 0.03 0.02 0.14 0.03 -0.05 -0.11 0.02 0.04 -0.05 -0.14 -0.09 -0.17 -0.03 -0.01 -0.05 0.02 0.08 -0.03 0.02 0.02 0.25 0.07 0.06 -0.03 0.00 -0.06 -0.00 0.01 0.01 0.03 -0.01 -0.02 0.02 0.01 -0.00 0.03 -0.00 0.01 0.02 -0.00 -0.02 0.03 -0.01 -0.01 0.00 -0.00 0.00 0.03 0.01 0.01 -0.08 0.02 0.05 -0.11 -0.35 -0.07 -0.02 -0.07 0.16 -0.34 -0.04 0.09 0.01 0.00 0.14 0.07 0.06 0.02 -0.04 0.04 0.21 -0.03 0.06 0.05 -0.01 0.03 -0.01 0.28 0.08 0.09 0.19 0.04 0.07 0.27 0.07 0.09 -0.16 0.01 -0.11 -0.10 -0.07 0.17 -0.15 0.03 -0.22 0.03 -0.09 0.01 0.07 -0.01 -0.06 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.02 -0.03 -0.05 0.02 -0.03 -0.04 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 0.00 -0.01 0.02 -0.11 -0.05 0.01 0.04 0.03 -0.01 -0.03 -0.10 0.01 0.09 -0.14 0.01 0.02 -0.01 0.06 0.02 -0.04 -0.12 0.02 0.08 0.09 0.05 0.15 -0.05 -0.00 -0.10 0.04 0.12 -0.05 -0.06 -0.07 0.01 0.02 0.01 -0.01 0.00 -0.00 -0.01 0.02 0.02 0.09 -0.02 -0.08 0.03 0.02 0.00 0.03 0.01 0.03 0.02 -0.01 -0.03 0.02 -0.02 -0.01 0.03 -0.01 -0.03 0.03 0.03 0.02 -0.07 -0.16 -0.01 0.14 0.26 0.04 -0.08 0.03 -0.10 0.37 -0.07 -0.15 -0.06 0.08 -0.19 0.10 0.07 0.03 -0.09 0.07 0.36 -0.06 0.01 -0.03 -0.10 -0.07 -0.15 0.02 0.02 0.02 -0.00 0.03 0.02 0.01 0.02 0.02 -0.00 -0.01 -0.12 0.00 -0.05 -0.01 -0.00 -0.07 0.06 0.10 -0.05 -0.01 0.29 -0.07 -0.25 0.04 -0.03 -0.04 0.03 -0.03 -0.04 0.01 -0.08 -0.10 0.00 -0.09 -0.09 0.13 -0.03 -0.11 0.07 -0.02 -0.05 -0.02 -0.00 0.00 0.01 0.00 -0.03 0.07 -0.01 -0.06 0.03 -0.02 -0.03 0.18 -0.05 -0.15 -0.07 -0.00 0.03 0.00 0.04 0.00 -0.06 -0.07 0.02 0.04 0.04 0.02 0.05 -0.02 0.01 -0.03 0.06 0.03 -0.05 -0.04 -0.05 0.03 0.02 0.01 -0.01 0.01 -0.03 -0.01 0.01 0.01 -0.11 0.01 0.09 0.02 0.02 0.00 0.02 0.00 0.02 0.02 -0.00 -0.02 0.02 -0.02 -0.01 -0.11 0.01 0.10 0.03 0.02 0.01 -0.08 -0.08 0.00 0.07 0.10 0.02 -0.04 0.02 -0.02 0.15 -0.02 -0.06 -0.04 0.06 -0.07 0.03 0.08 0.01 -0.04 0.12 0.12 -0.05 -0.00 -0.02 -0.06 -0.04 -0.09 0.04 0.01 0.02 0.02 0.01 0.01 0.04 0.02 0.02 -0.01 -0.00 -0.09 -0.00 -0.02 -0.01 -0.01 -0.03 -0.00 0.07 -0.03 0.03 -0.44 0.08 0.38 0.04 -0.01 -0.03 0.04 -0.02 -0.02 0.01 -0.05 -0.07 0.00 -0.06 -0.06 -0.38 0.06 0.33 -0.21 0.04 0.19 -0.01 0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.09 0.08 -0.00 0.00 0.00 -0.24 -0.16 0.19 0.32 -0.14 0.09 -0.31 0.14 -0.08 0.25 0.16 -0.19 0.00 -0.00 -0.00 -0.01 0.08 -0.08 0.02 0.02 0.03 0.01 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.04 -0.13 -0.02 -0.03 -0.07 0.14 -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 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.13 -0.20 0.21 0.24 -0.19 0.14 -0.22 0.20 -0.14 0.14 0.20 -0.22 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.11 0.00 -0.02 -0.04 0.02 -0.11 -0.06 0.01 0.05 0.09 -0.02 -0.08 0.04 -0.01 -0.04 -0.07 0.03 0.00 0.01 -0.04 0.00 0.06 0.03 0.02 0.01 -0.04 -0.04 -0.00 -0.02 -0.01 -0.10 0.02 0.09 0.28 0.01 -0.05 0.01 -0.00 -0.00 -0.00 -0.02 0.05 0.16 -0.00 -0.03 0.02 -0.00 -0.02 -0.07 -0.08 0.15 -0.11 0.12 -0.04 -0.11 -0.11 0.08 -0.14 0.06 -0.09 -0.07 0.02 0.06 -0.21 0.03 0.08 0.03 -0.01 -0.02 -0.01 -0.06 -0.03 0.05 -0.04 -0.03 -0.05 -0.05 0.00 0.04 -0.03 0.02 0.07 0.03 0.01 -0.09 0.04 0.25 0.30 0.03 -0.03 0.31 0.02 -0.02 0.04 0.04 0.00 0.02 0.05 0.00 -0.08 0.00 -0.03 -0.03 -0.02 0.09 -0.00 -0.01 0.06 -0.01 0.02 0.01 0.01 -0.03 -0.04 0.04 -0.01 -0.03 -0.27 -0.03 0.10 -0.28 0.02 0.06 -0.03 -0.14 -0.06 -0.05 -0.04 -0.14 -0.21 0.05 0.17 -0.11 0.02 0.09 0.03 0.00 -0.01 0.00 0.01 -0.01 0.22 -0.02 -0.18 -0.21 0.02 0.20 -0.06 -0.03 0.06 -0.06 -0.02 0.04 0.01 0.01 -0.00 -0.06 -0.05 0.05 0.02 0.01 0.01 -0.01 0.02 0.01 0.01 0.10 -0.06 0.07 -0.04 -0.07 0.04 0.01 0.01 -0.00 -0.00 -0.02 0.05 -0.02 -0.03 -0.09 -0.01 0.06 -0.01 0.00 0.08 -0.02 0.07 0.02 -0.03 -0.07 0.00 -0.04 -0.00 -0.06 0.13 -0.06 -0.10 -0.06 0.05 0.06 -0.12 -0.06 0.02 0.04 0.02 0.00 0.01 0.01 0.00 0.06 -0.00 -0.03 -0.05 0.11 -0.02 0.02 0.12 -0.06 -0.03 0.23 -0.02 0.08 0.03 -0.02 0.11 -0.02 -0.10 0.06 0.03 0.02 0.04 0.02 0.01 0.02 0.02 0.01 -0.01 -0.00 -0.04 -0.01 -0.01 -0.01 -0.02 -0.00 -0.03 0.03 0.00 0.02 -0.27 -0.01 0.25 -0.07 0.01 0.05 -0.08 0.03 0.04 -0.01 -0.14 -0.12 -0.02 -0.10 -0.15 0.37 -0.11 -0.32 0.19 -0.07 -0.15 0.00 -0.00 -0.00 0.01 -0.00 0.02 0.00 -0.01 -0.00 0.05 -0.00 -0.05 -0.02 0.02 0.01 0.01 -0.03 -0.01 -0.00 0.01 -0.00 -0.02 -0.01 0.02 -0.01 0.02 0.02 -0.02 0.02 0.01 0.02 -0.06 -0.02 -0.00 -0.01 -0.01 0.02 0.01 0.01 -0.00 0.01 -0.02 -0.00 -0.03 -0.03 -0.04 0.02 0.04 0.00 0.02 0.02 0.00 0.02 0.02 -0.00 -0.02 -0.02 -0.00 -0.02 -0.02 -0.06 0.03 0.04 0.00 0.03 0.03 -0.03 -0.01 0.02 -0.00 0.04 0.02 -0.01 0.02 -0.00 0.03 0.01 -0.02 -0.05 0.04 -0.02 0.01 -0.07 -0.02 0.02 -0.06 -0.04 0.01 0.02 0.01 0.02 -0.00 -0.03 0.01 0.00 0.01 0.01 -0.00 0.01 0.03 0.01 0.01 -0.01 0.01 -0.03 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 -0.01 0.03 -0.01 0.03 0.02 -0.02 0.00 0.04 0.04 0.00 0.04 0.05 -0.01 -0.05 -0.05 -0.01 -0.04 -0.05 -0.09 0.03 0.08 0.71 -0.14 -0.62 -0.00 0.00 0.00 -0.02 0.00 -0.05 0.04 0.03 -0.04 0.02 -0.04 0.01 -0.02 -0.05 0.03 -0.02 0.08 0.03 -0.00 -0.02 0.00 0.06 0.03 -0.05 0.03 -0.06 -0.06 0.04 -0.05 -0.04 -0.05 0.19 0.05 0.00 0.03 0.03 -0.05 -0.02 -0.02 0.01 -0.02 0.05 0.00 0.08 0.08 -0.05 -0.03 0.02 -0.01 -0.05 -0.06 -0.01 -0.06 -0.05 0.01 0.06 0.05 0.01 0.05 0.06 -0.02 -0.05 0.04 -0.00 -0.08 -0.08 0.08 0.03 -0.05 0.01 -0.13 -0.06 0.05 -0.04 0.01 -0.09 -0.04 0.05 0.16 -0.12 0.06 -0.06 0.23 0.06 -0.06 0.22 0.08 -0.03 -0.04 -0.01 -0.05 0.00 0.09 -0.04 -0.00 -0.02 -0.03 -0.00 -0.02 -0.08 -0.02 -0.03 0.02 -0.02 0.10 0.00 0.01 0.05 0.00 0.00 0.03 0.06 -0.06 0.03 -0.06 -0.08 0.06 -0.01 -0.11 -0.13 -0.01 -0.13 -0.14 0.02 0.14 0.14 0.01 0.12 0.14 -0.04 -0.04 0.03 0.51 -0.14 -0.40 -0.02 -0.00 0.00 -0.02 -0.01 0.01 -0.07 0.08 0.06 0.05 -0.06 0.00 -0.00 -0.08 0.02 0.06 0.10 0.01 -0.00 -0.01 0.00 0.01 0.00 0.04 0.04 -0.06 -0.08 0.01 -0.01 -0.02 0.05 0.25 -0.08 -0.02 -0.01 0.03 -0.07 -0.02 -0.02 0.01 -0.03 0.06 -0.06 -0.14 -0.14 -0.00 -0.05 -0.04 0.00 0.11 0.03 0.02 0.04 0.09 -0.02 -0.04 -0.11 0.00 -0.11 -0.06 -0.01 -0.07 0.03 0.07 0.12 0.11 0.09 0.03 0.07 0.03 -0.19 -0.08 0.12 -0.02 0.04 -0.10 -0.04 0.03 0.13 0.05 0.07 -0.09 0.22 -0.01 0.06 0.15 -0.19 -0.02 0.10 0.10 0.07 0.04 -0.09 -0.08 -0.03 -0.03 -0.06 -0.03 -0.02 -0.06 -0.03 -0.03 0.02 -0.02 0.12 0.00 0.01 0.06 0.00 0.01 0.03 -0.02 -0.02 0.02 0.11 -0.15 -0.08 0.08 0.29 0.24 0.10 0.28 0.29 -0.08 -0.11 -0.12 -0.04 -0.11 -0.08 -0.05 -0.05 0.03 -0.03 -0.04 0.08 -0.01 -0.00 0.00 -0.02 0.01 -0.07 0.09 -0.07 -0.08 -0.06 0.03 -0.00 0.00 0.06 -0.01 -0.01 0.01 0.01 0.00 0.04 -0.00 0.13 0.10 -0.08 -0.03 -0.02 -0.02 0.07 -0.08 -0.05 -0.11 -0.15 0.19 0.03 0.07 0.07 -0.04 -0.00 -0.01 0.00 -0.00 0.05 -0.05 -0.07 -0.07 0.01 0.04 0.02 -0.01 0.06 -0.03 0.00 -0.04 0.04 -0.03 0.00 -0.09 -0.01 -0.10 -0.00 0.01 0.04 -0.02 0.07 0.07 0.06 0.14 0.12 -0.05 -0.06 -0.09 -0.01 -0.08 -0.01 0.05 -0.10 -0.05 0.07 0.18 -0.28 0.05 -0.02 -0.08 0.15 -0.13 -0.06 0.25 0.02 -0.05 -0.00 0.06 0.07 0.18 -0.08 -0.05 -0.03 -0.04 -0.04 -0.02 0.03 -0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.03 0.05 0.01 -0.04 0.08 0.05 -0.05 -0.00 -0.18 0.14 0.14 0.08 0.28 0.22 0.09 0.24 0.29 -0.07 0.08 0.06 -0.06 0.05 0.12 0.06 0.02 -0.01 0.03 0.03 -0.06 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.02 -0.00 -0.01 0.01 -0.01 0.00 0.02 -0.00 -0.00 -0.01 0.01 -0.03 0.13 0.00 -0.01 -0.09 0.06 0.05 0.02 -0.11 0.03 0.04 -0.05 0.01 -0.07 -0.00 -0.01 -0.06 -0.01 -0.06 0.02 -0.01 0.01 0.01 0.11 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.02 -0.01 0.00 0.01 0.02 0.01 0.02 0.00 -0.00 0.01 -0.01 -0.01 -0.02 -0.02 -0.03 -0.02 0.10 0.00 -0.40 -0.11 0.16 0.13 0.30 -0.27 -0.04 0.10 0.33 0.13 0.19 0.01 -0.08 0.00 0.01 -0.07 -0.03 -0.03 0.14 0.10 -0.02 -0.03 -0.24 -0.21 -0.13 -0.07 -0.05 -0.11 -0.04 0.17 -0.00 0.03 -0.02 -0.01 -0.10 0.03 -0.10 0.16 0.03 -0.11 0.20 -0.00 0.01 -0.01 -0.00 0.04 0.00 -0.03 -0.09 -0.09 -0.02 -0.07 -0.10 -0.00 -0.06 -0.06 0.02 -0.05 -0.06 0.01 0.01 0.00 -0.00 0.01 -0.01 -0.01 0.00 0.01 -0.02 0.00 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.02 0.01 0.01 -0.04 -0.01 0.06 -0.00 0.05 -0.01 0.02 0.01 -0.05 0.04 0.02 -0.02 -0.01 0.00 0.17 -0.04 -0.07 0.01 -0.01 0.00 -0.00 -0.01 -0.01 -0.02 -0.02 -0.02 0.00 0.00 0.00 -0.04 0.12 -0.04 -0.00 -0.05 0.12 -0.09 0.15 -0.04 -0.04 -0.07 0.16 -0.00 0.00 -0.00 0.09 -0.05 -0.07 0.06 -0.03 0.02 -0.01 -0.00 0.01 0.07 0.03 0.01 -0.00 -0.02 -0.03 -0.10 0.06 -0.02 0.02 -0.01 -0.01 -0.02 -0.01 0.02 0.19 0.08 0.01 0.24 0.00 -0.16 0.06 0.04 0.02 0.00 0.03 0.01 -0.06 -0.00 -0.01 -0.01 -0.00 0.07 -0.01 0.03 -0.02 -0.01 0.04 -0.06 -0.02 0.01 -0.03 -0.01 0.00 0.01 -0.04 -0.18 -0.33 0.00 -0.33 -0.23 -0.28 -0.20 -0.25 -0.25 -0.29 -0.16 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 0.01 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 -0.01 -0.04 -0.04 0.01 0.05 0.05 -0.01 -0.06 -0.06 0.01 0.05 0.06 -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 0.01 -0.01 -0.01 -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 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.06 0.31 0.33 -0.05 -0.31 -0.34 0.07 0.37 0.38 -0.06 -0.35 -0.37 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 0.02 0.00 0.01 0.00 -0.01 -0.00 -0.05 -0.05 0.00 -0.01 -0.02 0.01 0.03 -0.09 0.01 0.00 0.07 0.01 -0.04 0.06 -0.01 -0.01 0.01 -0.06 0.10 -0.05 -0.05 0.03 0.00 0.01 -0.00 -0.00 -0.02 0.03 0.10 0.10 -0.01 -0.00 0.01 -0.03 -0.02 -0.07 -0.01 -0.08 -0.03 -0.05 -0.01 -0.08 -0.03 -0.08 -0.00 0.00 -0.00 0.00 0.04 0.05 0.04 -0.03 -0.08 0.00 -0.04 -0.10 0.02 0.15 0.12 0.13 -0.13 0.01 0.03 0.03 0.03 0.06 0.09 0.01 -0.11 -0.01 0.03 0.08 0.09 0.04 0.01 -0.02 -0.07 -0.18 0.06 0.05 0.01 0.06 0.05 0.02 -0.04 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.03 0.00 0.01 -0.02 -0.03 0.03 -0.02 0.06 -0.03 -0.04 0.03 0.24 0.21 0.04 0.19 0.26 -0.03 0.36 0.36 -0.02 0.30 0.38 -0.02 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.06 0.01 -0.11 0.02 -0.01 -0.01 -0.03 -0.02 -0.03 -0.00 0.02 0.00 0.12 0.07 0.04 0.03 -0.08 -0.02 0.09 -0.06 0.02 -0.01 0.08 0.05 -0.11 0.08 0.03 0.03 -0.00 0.15 -0.07 -0.11 0.01 -0.01 -0.03 -0.02 0.01 -0.02 -0.02 -0.01 -0.00 0.01 0.02 0.00 -0.02 0.01 -0.01 0.00 0.00 0.03 -0.04 0.02 -0.03 0.01 0.03 0.03 -0.04 -0.01 0.00 0.01 -0.02 -0.00 0.01 0.24 -0.04 0.07 -0.02 0.01 0.05 0.21 0.11 0.05 -0.06 0.03 -0.03 -0.18 0.05 -0.02 -0.28 0.03 0.30 0.00 -0.05 -0.23 -0.20 0.18 0.15 -0.11 -0.07 -0.39 0.12 0.07 0.05 -0.06 0.04 0.01 -0.16 -0.01 -0.01 0.01 0.00 0.19 -0.02 0.08 -0.00 -0.02 0.11 -0.16 0.01 -0.04 -0.04 -0.17 0.08 0.12 -0.00 0.02 0.03 0.01 0.05 -0.04 0.05 0.02 0.05 0.09 0.02 -0.01 0.10 -0.04 -0.02 0.02 0.02 -0.01 0.00 0.00 0.00 0.02 0.01 0.02 -0.00 0.01 -0.01 0.01 0.01 0.02 -0.00 -0.01 0.00 -0.06 -0.07 -0.02 -0.01 -0.05 0.03 0.07 -0.01 -0.04 -0.04 0.10 0.05 0.04 0.00 -0.08 -0.05 0.02 -0.03 -0.03 -0.02 0.08 0.04 -0.02 0.02 -0.01 -0.00 -0.06 -0.02 -0.04 -0.04 -0.04 0.00 0.03 0.00 0.01 0.01 0.00 0.04 -0.01 0.01 0.00 0.03 0.02 0.04 -0.01 0.05 -0.01 -0.04 -0.01 -0.02 -0.01 0.06 0.15 0.07 -0.18 -0.07 0.09 0.07 0.14 0.17 -0.27 0.03 0.13 0.25 -0.31 0.12 0.10 0.05 -0.10 -0.04 0.07 0.18 -0.10 0.16 0.17 0.01 0.03 -0.16 0.12 0.11 0.01 0.10 0.11 0.03 -0.17 -0.01 -0.05 0.01 0.01 0.01 -0.01 0.04 -0.10 0.01 0.04 -0.08 -0.04 0.04 -0.03 0.19 -0.07 -0.16 -0.01 -0.03 -0.03 0.00 -0.02 -0.08 -0.00 -0.12 -0.10 0.04 -0.11 -0.14 -0.30 0.07 0.21 -0.01 -0.01 0.01 0.00 0.00 0.00 0.02 -0.00 0.03 -0.02 0.01 0.01 0.03 0.00 -0.00 0.01 -0.01 -0.01 -0.03 -0.03 -0.03 -0.01 -0.01 0.01 0.02 -0.00 -0.01 -0.01 0.03 0.02 0.02 -0.00 -0.03 -0.02 0.01 -0.04 -0.01 -0.00 0.03 0.02 -0.01 0.01 -0.00 0.00 -0.02 -0.00 -0.01 -0.01 0.06 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.11 0.02 0.09 -0.00 -0.00 -0.00 0.02 0.05 0.02 -0.06 -0.03 0.03 0.02 0.04 0.06 -0.09 0.01 0.05 0.10 -0.11 0.04 0.10 0.02 -0.10 -0.01 0.01 0.11 -0.02 0.05 0.06 0.01 0.01 -0.04 0.04 0.04 -0.00 0.05 0.04 0.01 -0.05 -0.00 -0.02 0.00 0.00 -0.01 -0.00 0.01 -0.04 0.00 0.00 -0.01 -0.03 0.02 -0.01 -0.35 0.07 0.30 -0.00 -0.01 -0.01 0.00 -0.01 -0.02 -0.00 -0.04 -0.04 0.01 -0.04 -0.04 0.59 -0.12 -0.52 0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.03 0.04 -0.00 -0.02 -0.00 -0.01 -0.02 0.04 -0.00 -0.04 0.01 -0.02 0.03 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.02 -0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.11 0.03 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 -0.07 0.01 0.06 0.00 0.00 -0.00 -0.05 0.02 0.00 -0.02 -0.00 0.01 -0.01 0.00 0.01 -0.02 0.01 0.02 0.04 -0.03 0.02 -0.09 0.00 0.08 0.00 0.03 -0.09 0.01 -0.01 -0.01 0.00 0.00 0.02 -0.01 -0.00 -0.01 0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 0.00 0.01 -0.01 0.02 -0.00 -0.01 0.60 -0.16 -0.49 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.41 -0.10 -0.32 -0.11 0.03 0.08 0.00 -0.00 -0.00 -0.03 0.03 -0.09 -0.02 0.01 0.04 -0.03 -0.02 -0.03 -0.01 0.01 0.01 0.03 -0.08 0.09 -0.05 -0.01 0.11 -0.08 -0.02 -0.00 0.00 -0.04 0.01 0.07 0.00 -0.07 0.11 0.02 0.04 0.04 0.03 0.01 0.02 0.01 0.06 -0.04 0.04 -0.10 0.02 0.01 0.00 0.03 -0.00 -0.04 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.01 -0.01 0.01 0.00 -0.00 -0.27 0.11 0.05 -0.17 0.08 0.07 0.01 -0.08 -0.12 -0.15 0.12 0.12 0.31 -0.06 0.13 -0.26 -0.01 0.22 0.07 0.00 -0.36 0.10 0.01 0.01 0.05 0.02 0.07 -0.15 -0.04 -0.12 0.31 0.08 0.02 0.02 -0.01 -0.08 0.03 0.03 -0.18 0.01 0.03 -0.24 0.05 -0.03 0.05 0.01 -0.01 -0.05 -0.18 0.05 0.14 -0.00 -0.00 -0.01 -0.01 -0.01 0.02 -0.02 0.02 0.01 -0.03 0.01 0.03 -0.03 -0.02 0.09 0.03 0.01 -0.02 0.00 -0.00 0.00 -0.01 0.01 -0.04 -0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.04 0.05 0.00 -0.02 -0.05 -0.02 -0.03 0.03 -0.06 0.14 -0.02 0.05 -0.03 0.00 0.05 0.01 -0.00 -0.02 0.10 -0.04 0.03 -0.02 -0.03 0.02 -0.05 0.03 -0.00 -0.00 -0.02 0.01 -0.00 -0.01 0.01 -0.02 0.01 0.00 -0.02 0.02 0.02 0.00 0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.13 -0.17 -0.09 -0.04 -0.29 -0.03 -0.08 0.24 0.41 -0.02 -0.21 -0.04 0.03 0.00 -0.01 -0.08 -0.01 0.06 0.04 0.01 -0.14 0.15 -0.24 -0.22 -0.09 0.01 0.37 0.21 0.10 0.10 -0.13 0.02 0.01 -0.09 0.01 0.05 0.00 -0.02 0.26 -0.02 0.07 0.05 -0.02 0.11 -0.12 0.01 -0.00 -0.02 -0.07 0.02 0.05 0.02 -0.00 0.03 -0.01 -0.01 0.05 0.04 -0.04 -0.06 -0.05 -0.02 -0.03 -0.01 -0.01 0.03 0.01 0.00 -0.01 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 -0.01 0.01 0.01 0.01 -0.01 0.04 -0.00 0.07 0.05 -0.02 0.03 -0.01 -0.00 -0.03 -0.01 0.02 0.03 -0.03 -0.01 -0.01 -0.02 0.03 -0.03 -0.07 -0.04 0.07 0.05 0.04 -0.06 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.09 -0.15 -0.06 -0.06 -0.10 -0.02 0.11 0.03 0.06 0.04 -0.12 -0.06 -0.05 0.17 -0.02 0.05 0.02 -0.04 -0.01 -0.02 0.08 0.01 -0.13 -0.12 -0.09 -0.02 0.12 -0.29 -0.01 -0.24 0.41 0.15 0.01 -0.22 -0.07 -0.24 -0.17 0.04 -0.22 -0.04 -0.11 0.30 -0.17 -0.01 -0.30 -0.03 0.01 -0.02 0.01 0.01 -0.03 0.02 0.05 0.07 0.01 0.04 0.06 0.02 -0.06 -0.07 -0.02 -0.05 -0.06 -0.01 0.03 -0.02 0.00 -0.01 0.01 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 0.01 0.01 -0.03 -0.00 -0.06 -0.01 0.01 0.05 -0.03 -0.02 0.01 -0.02 -0.03 -0.03 0.04 0.02 -0.01 0.01 0.01 -0.00 0.02 -0.00 0.04 0.04 0.01 -0.05 -0.01 0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.05 -0.05 -0.01 -0.05 -0.05 0.01 0.04 0.05 0.01 0.05 0.05 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.07 -0.09 -0.05 0.02 -0.02 -0.03 0.15 -0.01 -0.06 0.02 -0.01 -0.03 -0.06 0.09 -0.01 -0.00 0.03 0.00 -0.01 0.01 0.03 0.01 -0.06 -0.04 -0.08 -0.02 0.04 -0.01 -0.05 0.02 0.02 -0.05 0.00 0.18 0.03 0.06 0.11 -0.01 0.05 0.02 0.06 -0.25 0.10 -0.02 0.19 -0.03 0.02 -0.03 -0.00 0.01 -0.02 0.06 0.29 0.32 0.05 0.28 0.31 -0.04 -0.28 -0.29 -0.05 -0.29 -0.31 -0.01 0.02 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.00 0.02 0.02 0.01 0.04 -0.02 -0.05 -0.02 -0.03 0.05 -0.04 -0.03 0.03 -0.00 0.08 0.03 -0.03 -0.10 0.00 -0.02 0.04 0.03 0.05 -0.02 -0.06 -0.04 0.04 0.00 -0.00 0.05 -0.02 0.03 -0.06 -0.05 -0.04 0.07 0.02 0.02 0.02 0.03 0.03 0.04 0.03 0.02 -0.01 -0.03 -0.04 -0.01 -0.04 -0.05 -0.01 0.04 0.02 0.00 0.02 0.05 -0.02 -0.04 -0.02 0.00 -0.01 -0.01 -0.13 0.11 0.05 0.07 0.12 0.05 -0.12 0.00 -0.00 -0.07 0.10 0.05 0.00 -0.22 -0.01 -0.04 -0.08 0.03 0.02 0.03 -0.12 0.01 0.11 0.10 0.10 0.01 -0.09 0.09 0.08 0.04 -0.16 0.03 -0.01 -0.23 -0.02 -0.02 -0.15 0.02 -0.16 -0.01 -0.14 0.37 -0.13 -0.03 -0.17 0.06 -0.04 0.07 0.03 -0.05 0.10 0.03 0.21 0.21 0.03 0.22 0.24 -0.07 -0.15 -0.16 -0.04 -0.21 -0.20 0.03 -0.10 0.07 -0.03 0.05 -0.06 -0.00 -0.00 -0.00 0.01 -0.01 0.04 0.09 0.03 0.10 -0.03 -0.14 0.00 -0.11 0.18 -0.17 -0.05 0.06 -0.06 -0.07 -0.02 0.04 0.06 -0.01 0.00 0.01 -0.01 -0.05 -0.00 0.02 0.03 -0.01 0.01 -0.00 -0.03 0.02 -0.01 0.04 0.01 0.05 -0.05 -0.01 -0.02 -0.01 -0.01 -0.02 0.11 0.10 0.10 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.01 -0.00 0.00 -0.00 -0.02 -0.07 -0.16 -0.05 -0.00 0.00 0.00 0.18 -0.14 -0.07 -0.01 -0.13 -0.05 0.18 0.03 0.02 0.04 -0.13 -0.06 -0.03 0.14 -0.01 0.07 -0.13 -0.05 -0.03 0.11 0.06 -0.00 -0.06 -0.05 -0.04 0.00 0.08 -0.03 0.01 -0.06 0.22 0.07 0.02 -0.00 -0.00 -0.05 0.08 -0.01 0.06 0.01 0.07 -0.24 0.08 0.00 0.12 0.01 -0.02 0.04 0.18 -0.25 0.30 -0.01 -0.06 -0.05 -0.01 -0.07 -0.08 0.03 0.03 0.03 0.01 0.06 0.05 0.08 -0.31 0.19 -0.12 0.18 -0.19 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -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 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.07 -0.07 0.01 0.06 0.07 0.01 0.06 0.06 -0.01 -0.06 -0.06 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.02 0.00 0.03 0.00 -0.01 -0.01 0.01 0.00 -0.01 -0.03 -0.00 -0.01 0.00 0.01 -0.00 0.00 -0.01 0.01 0.00 0.01 -0.00 0.00 0.00 0.01 0.00 0.01 -0.02 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.02 0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.07 0.36 0.39 -0.06 -0.35 -0.38 -0.05 -0.30 -0.32 0.05 0.31 0.33 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 -0.07 0.00 -0.08 0.04 -0.03 0.05 -0.04 0.06 -0.04 -0.02 0.01 0.03 -0.02 -0.05 -0.02 0.15 0.07 0.00 -0.13 -0.08 -0.04 0.02 0.00 0.01 0.01 0.08 0.04 0.01 -0.03 0.00 -0.04 0.05 0.01 -0.00 -0.02 -0.03 0.00 -0.02 0.02 0.01 0.02 0.02 0.00 -0.00 0.02 0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.02 0.06 0.01 -0.00 0.00 -0.00 0.08 -0.18 -0.10 0.10 0.04 0.02 0.52 0.09 -0.08 -0.18 -0.18 -0.05 -0.16 -0.22 -0.05 -0.05 -0.07 0.04 0.00 0.03 -0.09 0.11 -0.06 -0.02 -0.03 0.04 0.20 0.11 0.09 0.03 0.01 0.09 0.03 -0.18 -0.01 -0.03 0.04 0.02 -0.27 0.05 -0.08 -0.13 0.08 -0.15 0.28 0.06 -0.05 0.08 0.00 0.05 -0.04 -0.02 -0.10 -0.10 -0.01 -0.05 -0.03 0.03 0.06 0.05 -0.02 0.02 0.01 0.06 0.03 0.06 -0.01 -0.09 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.04 0.02 -0.04 0.01 -0.12 -0.00 -0.14 0.05 -0.03 0.07 -0.06 0.23 -0.02 -0.04 -0.03 0.03 -0.05 0.05 0.04 -0.04 -0.02 -0.03 0.11 -0.03 0.00 0.02 -0.04 -0.05 -0.00 -0.07 -0.04 0.03 -0.03 0.04 -0.03 -0.06 -0.03 0.01 0.02 0.03 0.04 -0.03 0.06 -0.00 -0.02 -0.03 -0.00 -0.01 -0.02 -0.00 0.01 0.01 0.00 0.00 0.00 0.03 0.10 0.01 0.00 -0.00 0.00 0.06 0.07 0.07 -0.04 -0.13 -0.04 -0.25 -0.01 0.11 0.08 -0.03 0.02 0.19 0.15 0.05 0.10 -0.20 -0.10 0.02 -0.04 -0.06 -0.06 0.07 0.03 0.05 -0.03 -0.16 0.04 0.08 -0.04 0.19 0.12 0.03 -0.18 -0.02 -0.08 0.07 -0.03 0.34 -0.03 0.17 -0.21 0.05 0.14 -0.08 0.18 -0.14 0.23 0.04 0.07 -0.01 0.02 0.11 0.11 0.01 0.05 0.04 -0.02 -0.05 -0.05 0.01 -0.02 -0.01 0.13 0.03 0.14 -0.07 -0.19 -0.03 -0.00 -0.00 0.00 -0.03 0.02 -0.03 -0.01 -0.02 -0.05 0.16 0.05 0.18 -0.04 0.02 -0.05 0.03 0.19 0.10 -0.01 -0.02 0.06 -0.07 0.03 0.04 0.10 0.05 0.01 -0.03 -0.12 -0.05 0.01 -0.11 -0.05 -0.01 -0.01 -0.03 -0.02 0.00 0.02 -0.03 -0.04 -0.05 -0.00 0.02 0.01 -0.06 0.04 -0.07 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.03 -0.08 -0.02 -0.00 0.00 -0.00 -0.06 0.04 0.05 0.08 -0.00 0.01 0.23 0.06 0.01 -0.12 -0.13 0.00 0.02 -0.21 -0.00 0.13 -0.10 -0.11 0.07 -0.28 0.03 0.03 0.01 -0.01 -0.01 -0.01 0.00 -0.09 -0.03 -0.04 0.08 0.01 0.01 -0.01 -0.01 -0.02 0.08 -0.02 0.28 -0.03 0.17 -0.24 0.06 0.13 -0.07 0.22 -0.16 0.23 -0.07 0.09 -0.12 0.01 0.04 0.04 0.00 0.02 0.03 0.01 -0.02 -0.02 -0.01 0.00 -0.01 -0.19 0.06 -0.26 0.09 0.19 0.06 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.02 -0.04 -0.01 -0.04 0.01 -0.00 0.01 -0.02 -0.05 0.02 -0.01 0.00 0.00 -0.01 -0.00 -0.05 0.05 0.05 -0.00 -0.04 -0.04 0.01 -0.00 0.02 -0.02 0.01 0.00 0.05 -0.03 0.09 0.04 0.04 -0.07 -0.02 0.00 -0.01 -0.00 0.03 -0.01 0.02 -0.00 0.00 0.01 -0.00 0.02 -0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.01 0.02 0.00 0.01 -0.00 0.00 -0.05 0.04 -0.03 0.26 -0.00 -0.07 0.12 0.07 0.05 0.04 0.04 -0.01 -0.18 -0.24 -0.09 0.02 0.02 -0.03 -0.01 0.05 0.02 -0.02 0.05 0.07 0.06 0.03 -0.01 -0.37 -0.22 -0.12 0.15 -0.15 -0.04 0.40 0.03 0.01 -0.04 -0.02 0.36 -0.07 0.14 0.08 -0.07 0.20 -0.33 -0.01 0.02 -0.02 0.02 -0.03 0.05 0.00 -0.03 -0.02 -0.00 0.00 -0.03 -0.01 0.01 0.01 0.03 -0.01 0.01 0.05 -0.02 0.07 -0.04 -0.06 -0.03 -0.02 -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 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.01 0.00 0.01 0.01 -0.00 0.01 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.03 -0.01 -0.01 -0.01 0.00 -0.01 -0.04 -0.21 0.21 -0.13 0.21 -0.17 -0.06 0.13 -0.12 0.00 -0.13 0.12 -0.00 -0.01 -0.00 0.20 0.01 -0.04 0.01 -0.03 -0.03 -0.00 -0.03 -0.01 -0.01 0.01 0.02 0.02 -0.03 -0.01 -0.01 0.04 -0.00 -0.02 -0.01 0.02 0.00 -0.01 -0.02 -0.08 -0.02 -0.02 -0.02 0.00 0.02 0.04 0.03 0.00 0.03 0.04 0.01 -0.06 -0.01 -0.02 0.01 0.00 -0.03 0.01 -0.01 -0.02 0.01 -0.02 0.05 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.20 -0.31 0.24 0.07 0.32 -0.32 0.15 0.23 -0.25 0.25 -0.22 0.16 -0.02 0.01 -0.02 0.01 0.02 0.01 -0.00 -0.00 0.00 -0.03 0.01 -0.03 0.00 -0.02 0.00 -0.04 -0.01 -0.05 -0.00 0.01 -0.01 0.09 0.01 0.08 0.07 -0.01 0.04 0.03 0.01 0.11 0.02 -0.03 0.07 -0.02 -0.01 -0.06 -0.08 0.01 -0.08 -0.04 0.02 -0.09 -0.05 0.02 -0.06 0.00 0.00 -0.04 -0.02 0.02 -0.01 0.06 -0.00 0.07 -0.00 -0.03 0.03 -0.00 -0.00 0.00 0.02 -0.01 0.00 -0.00 -0.01 0.01 0.01 0.03 0.01 0.01 0.01 -0.01 -0.08 0.05 0.12 -0.28 0.16 0.17 0.18 -0.07 -0.19 -0.22 -0.07 0.04 0.15 -0.05 0.08 0.21 0.13 -0.21 -0.02 -0.05 0.27 0.10 -0.11 -0.14 -0.19 -0.06 0.07 -0.01 -0.09 0.09 -0.31 -0.16 -0.05 0.15 0.03 0.13 0.02 0.00 -0.01 -0.00 0.02 -0.03 0.01 0.03 -0.05 -0.06 0.05 -0.08 0.08 -0.10 0.14 0.00 -0.02 0.04 0.02 0.02 0.01 0.08 0.02 -0.04 -0.04 0.00 -0.00 0.10 -0.04 0.14 -0.12 -0.14 -0.11 -0.00 0.00 0.00 -0.03 0.03 -0.05 -0.02 -0.00 0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.10 0.16 -0.04 -0.00 -0.03 0.08 0.16 0.04 0.02 0.02 -0.07 -0.02 -0.08 0.06 0.02 -0.00 -0.08 -0.03 -0.07 -0.05 0.03 -0.04 0.02 -0.02 0.06 0.03 -0.01 -0.00 0.03 0.03 -0.00 0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 0.02 -0.02 0.01 0.01 0.01 0.02 -0.01 0.00 -0.15 0.32 0.10 0.29 -0.14 -0.16 -0.03 0.06 0.14 0.14 -0.13 -0.07 -0.27 -0.25 -0.13 0.04 0.09 -0.09 0.03 -0.01 0.04 -0.26 -0.00 -0.06 0.07 -0.02 -0.16 0.09 0.10 -0.02 0.14 0.13 0.04 -0.15 -0.02 -0.06 0.02 0.02 -0.26 0.04 -0.10 -0.02 0.03 -0.14 0.23 0.06 -0.03 0.03 0.01 -0.05 0.08 0.00 0.04 0.02 -0.02 0.02 0.01 -0.04 -0.03 0.03 0.04 0.01 -0.01 0.05 -0.02 0.07 -0.07 -0.08 -0.07 -0.03 -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 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 0.03 0.01 0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.08 -0.02 0.04 -0.09 0.02 -0.00 0.05 -0.10 0.09 0.00 0.11 -0.10 -0.00 -0.00 -0.00 0.32 0.01 -0.06 -0.00 -0.06 -0.04 -0.02 0.01 0.01 -0.01 -0.01 -0.02 -0.00 0.02 0.00 0.02 0.03 0.01 -0.00 -0.03 -0.00 0.00 0.01 -0.02 0.01 0.00 0.01 0.04 0.01 0.02 0.01 -0.00 0.01 -0.02 -0.01 -0.00 0.01 0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 0.02 -0.01 0.01 -0.02 0.04 -0.03 0.04 -0.01 0.02 -0.01 -0.39 0.07 -0.01 -0.36 -0.11 0.15 -0.27 -0.29 0.32 -0.37 0.26 -0.18 -0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 -0.00 -0.04 0.04 -0.04 -0.03 -0.03 -0.01 0.01 0.01 0.01 -0.02 -0.00 -0.02 -0.05 0.03 0.18 0.01 0.02 0.02 0.05 -0.12 -0.14 -0.02 -0.05 -0.01 -0.01 0.08 0.02 0.01 -0.03 -0.10 0.03 0.04 0.12 0.01 -0.02 -0.04 0.02 0.02 -0.01 -0.01 -0.05 -0.01 0.03 0.01 0.03 0.02 0.03 -0.01 -0.01 0.02 -0.00 -0.02 0.01 -0.01 0.02 0.01 -0.01 0.02 0.02 0.02 -0.02 -0.01 0.02 0.01 -0.31 -0.27 -0.02 0.00 -0.01 -0.11 -0.06 -0.04 0.06 0.17 0.00 0.01 0.24 0.02 0.09 0.04 -0.14 0.05 -0.12 0.05 -0.12 -0.01 0.06 0.05 0.05 0.07 0.13 0.04 0.07 -0.14 0.01 -0.00 -0.06 0.01 0.06 -0.03 0.01 -0.06 -0.00 -0.02 0.07 -0.03 -0.00 -0.05 0.35 -0.25 0.37 0.01 0.03 0.03 0.10 -0.05 -0.05 -0.03 -0.02 -0.03 -0.08 -0.01 0.03 0.15 -0.04 0.01 0.06 -0.01 0.08 -0.15 -0.16 -0.14 -0.00 0.00 -0.00 0.01 -0.02 -0.00 -0.02 -0.04 -0.05 0.02 0.02 0.02 -0.04 0.01 -0.05 0.18 0.01 -0.03 0.01 0.01 0.00 -0.14 -0.02 -0.06 0.01 0.05 -0.02 0.00 -0.04 0.01 -0.09 0.02 0.02 0.03 -0.01 0.05 -0.01 -0.04 0.03 -0.04 -0.01 -0.00 0.02 -0.01 0.03 0.02 -0.01 0.03 0.01 0.01 -0.02 -0.02 0.01 -0.01 -0.03 0.01 -0.00 0.01 0.01 -0.01 0.05 0.04 0.05 0.01 -0.01 0.01 -0.11 -0.13 -0.12 0.05 -0.06 -0.04 -0.10 0.08 0.16 0.05 0.01 -0.00 0.01 0.16 0.00 0.04 0.30 -0.02 -0.01 -0.20 0.17 -0.07 0.06 0.07 0.21 0.06 0.04 0.00 0.06 -0.05 0.11 0.10 0.03 -0.17 -0.04 -0.07 0.08 -0.01 0.05 0.00 0.05 -0.16 0.07 0.00 0.12 -0.25 0.18 -0.28 0.06 -0.14 0.09 0.05 0.01 -0.00 -0.09 -0.02 0.04 -0.13 -0.05 0.07 0.09 -0.01 0.00 0.16 -0.04 0.20 -0.20 -0.19 -0.19 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.01 0.02 -0.02 -0.01 -0.02 0.03 -0.00 0.04 -0.01 -0.02 -0.00 0.04 -0.02 0.05 -0.03 0.06 -0.00 -0.00 0.02 -0.00 0.02 -0.04 0.03 0.00 0.01 -0.00 0.00 -0.03 0.00 -0.02 0.02 -0.03 -0.00 0.01 -0.02 0.02 -0.03 0.05 0.01 0.01 0.01 0.04 0.03 -0.04 -0.04 0.02 -0.02 -0.05 0.02 -0.01 0.04 0.02 -0.03 -0.05 -0.03 -0.05 0.00 -0.03 0.03 0.01 -0.15 -0.13 -0.29 -0.06 0.08 0.19 0.05 0.01 -0.00 -0.30 -0.07 0.02 0.17 0.01 0.01 -0.03 -0.01 -0.01 0.06 0.01 -0.28 -0.03 -0.05 0.25 0.07 0.03 -0.01 -0.06 0.05 -0.15 -0.09 -0.03 0.09 0.02 0.07 0.02 0.01 -0.05 0.00 -0.01 -0.03 -0.00 -0.00 -0.01 -0.04 0.03 -0.05 -0.00 0.10 -0.02 0.23 -0.01 0.01 -0.21 -0.05 0.09 -0.28 -0.09 0.14 0.31 -0.07 0.02 -0.15 0.05 -0.19 0.14 0.13 0.13 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 0.05 -0.02 0.03 0.02 0.03 -0.07 -0.00 -0.08 -0.09 -0.00 -0.04 0.01 -0.03 0.02 0.02 0.05 0.03 -0.01 -0.00 0.01 0.02 -0.01 0.01 0.05 -0.04 0.04 -0.01 -0.02 -0.03 -0.01 0.04 -0.02 0.02 0.01 -0.01 0.01 -0.01 0.02 -0.09 -0.05 -0.09 0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.00 0.01 0.01 -0.01 0.12 0.05 0.13 0.00 -0.01 0.01 0.09 -0.02 -0.00 -0.21 -0.02 0.07 0.19 0.00 -0.06 -0.03 -0.21 -0.04 0.02 0.02 0.00 -0.09 -0.15 0.10 0.01 0.04 -0.14 -0.10 -0.02 -0.05 0.06 0.01 -0.01 -0.03 -0.07 0.03 -0.09 -0.09 -0.03 0.14 0.03 0.06 -0.03 0.01 -0.03 0.00 -0.02 0.05 -0.03 -0.00 -0.06 0.07 -0.05 0.08 -0.05 -0.34 0.04 0.09 -0.00 0.01 -0.08 -0.02 0.04 -0.10 -0.04 0.05 0.11 -0.03 0.01 0.36 -0.13 0.46 -0.18 -0.14 -0.18 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.01 -0.06 0.00 0.03 -0.01 0.04 -0.03 -0.04 -0.03 -0.03 -0.01 -0.03 0.00 -0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.01 0.02 0.05 0.01 0.00 -0.02 -0.00 -0.00 0.02 -0.01 0.01 0.00 -0.00 0.00 0.01 0.00 0.04 0.08 0.04 -0.02 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.05 -0.00 -0.01 -0.11 -0.03 0.03 0.11 0.02 -0.01 0.01 -0.12 -0.03 -0.00 0.01 -0.01 -0.08 0.05 0.06 0.02 0.02 -0.07 -0.05 0.01 0.00 0.07 0.01 -0.01 -0.01 -0.03 0.02 -0.04 -0.04 -0.01 0.06 0.01 0.03 -0.01 0.00 -0.03 0.00 -0.01 0.02 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 -0.05 0.66 -0.26 -0.10 0.04 -0.00 0.08 0.03 -0.04 0.07 0.03 -0.04 -0.08 0.02 -0.00 -0.02 -0.00 -0.02 -0.33 -0.41 -0.28 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.02 -0.00 0.01 -0.00 0.01 -0.01 -0.01 -0.01 -0.00 0.02 -0.02 -0.04 0.02 -0.05 0.04 -0.04 0.06 0.00 -0.02 0.02 -0.02 0.03 -0.04 0.00 0.01 0.01 -0.02 0.04 -0.05 0.01 -0.01 0.03 0.01 -0.01 0.02 0.01 -0.01 -0.00 0.01 0.02 0.01 0.06 0.00 -0.01 -0.06 0.00 0.01 -0.06 0.01 -0.00 0.05 0.01 -0.02 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.04 0.10 0.14 0.20 0.08 -0.04 -0.09 -0.05 -0.06 -0.06 0.20 0.06 0.02 -0.20 0.00 -0.01 -0.01 0.02 0.00 0.00 -0.02 0.18 -0.06 -0.07 -0.21 -0.05 0.05 -0.01 0.03 -0.04 0.11 0.05 0.02 -0.03 -0.01 -0.05 -0.01 -0.01 0.05 -0.01 0.01 0.04 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.02 0.19 -0.08 0.40 -0.12 0.03 -0.34 -0.14 0.18 -0.31 -0.11 0.16 0.33 -0.08 0.02 -0.00 -0.00 -0.00 -0.10 -0.12 -0.08 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.03 -0.05 -0.04 0.01 0.01 0.01 0.01 0.03 0.01 0.03 0.08 -0.02 -0.07 -0.14 -0.07 -0.06 -0.03 -0.00 -0.12 0.02 -0.00 0.10 0.03 0.03 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.03 0.05 0.01 0.03 0.06 0.03 0.02 0.01 -0.00 0.03 -0.02 0.04 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 0.01 -0.01 0.00 0.00 -0.00 -0.07 0.03 0.04 -0.08 -0.12 -0.02 0.49 0.07 -0.09 0.13 0.07 0.04 -0.08 -0.37 -0.09 -0.02 0.22 0.01 0.04 -0.19 -0.03 0.07 0.03 0.04 0.01 0.00 0.01 -0.03 -0.08 0.03 0.05 -0.10 -0.02 0.22 0.03 0.03 -0.09 0.03 -0.25 0.05 -0.17 0.18 -0.10 -0.15 0.03 0.14 -0.11 0.16 0.07 -0.16 0.11 -0.00 -0.00 0.00 -0.02 -0.01 0.02 -0.02 -0.00 0.01 -0.02 0.00 0.00 -0.04 0.04 -0.06 0.03 0.05 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 0.01 -0.00 0.01 -0.00 0.00 -0.01 -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 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.02 0.01 0.04 0.02 -0.02 -0.04 -0.02 0.03 -0.04 0.02 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 0.02 0.02 0.01 -0.02 -0.02 -0.00 0.01 0.01 0.01 0.02 0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.01 0.00 0.05 0.01 0.01 -0.03 -0.01 -0.02 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.47 -0.17 0.08 0.39 0.20 -0.25 -0.36 -0.19 0.24 -0.45 0.16 -0.08 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.10 0.15 0.07 -0.03 -0.04 -0.03 -0.02 -0.08 -0.00 0.09 0.04 0.06 0.05 -0.05 0.02 -0.04 -0.04 -0.05 -0.06 0.02 -0.05 0.04 0.01 0.05 -0.05 -0.05 -0.00 0.03 0.00 0.01 -0.02 0.01 -0.01 -0.02 0.03 0.00 -0.07 0.01 0.00 -0.06 0.05 -0.08 -0.01 -0.01 0.01 -0.02 -0.01 0.01 0.02 -0.01 0.01 0.02 0.01 -0.01 0.01 -0.02 0.02 -0.00 0.00 -0.00 -0.16 0.07 0.00 -0.03 -0.11 -0.05 0.15 0.07 0.06 0.16 0.17 0.04 -0.13 -0.18 -0.07 0.23 -0.46 -0.16 -0.10 0.21 0.18 0.23 0.08 0.10 -0.03 -0.01 -0.03 -0.03 -0.04 0.01 -0.03 -0.05 -0.01 0.03 -0.00 0.00 0.02 0.02 -0.12 0.03 -0.05 -0.06 0.01 -0.06 0.09 -0.08 0.06 -0.09 -0.12 0.28 -0.20 0.07 -0.04 0.02 -0.02 -0.01 0.01 0.09 0.03 -0.04 0.11 -0.02 0.00 0.04 -0.06 0.07 -0.05 -0.12 -0.02 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.03 -0.05 -0.02 0.01 0.02 0.01 0.00 0.03 -0.00 -0.05 -0.03 -0.02 0.08 0.02 0.14 -0.02 0.02 -0.08 0.00 0.01 -0.08 0.00 -0.02 0.08 0.02 0.02 0.01 -0.02 -0.01 0.01 -0.02 -0.01 -0.05 -0.02 -0.00 -0.03 0.01 0.05 -0.06 0.02 -0.02 0.02 0.03 -0.02 0.02 -0.02 -0.03 0.03 -0.02 -0.01 0.01 0.02 -0.02 0.01 -0.01 0.01 -0.01 0.00 0.02 -0.02 0.13 0.28 0.13 -0.13 -0.14 -0.04 0.00 0.06 0.12 0.18 0.00 -0.02 -0.16 0.01 -0.06 -0.06 0.10 0.05 0.03 -0.05 -0.07 0.50 0.17 0.21 -0.36 -0.11 -0.16 0.03 -0.03 0.05 -0.19 -0.04 -0.02 -0.06 0.01 0.07 0.01 -0.00 -0.05 -0.00 0.06 -0.13 0.02 0.04 -0.02 0.01 -0.01 0.01 0.03 -0.07 0.05 0.09 -0.06 0.02 -0.20 -0.12 0.14 0.00 0.00 -0.01 0.04 -0.02 0.01 -0.00 0.01 -0.01 0.01 0.04 0.01 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.03 0.06 0.02 -0.01 -0.02 -0.01 -0.00 -0.03 0.00 0.03 0.01 0.02 0.05 -0.03 -0.02 -0.01 -0.01 0.00 -0.00 0.02 -0.00 -0.00 0.01 -0.00 -0.01 -0.02 -0.01 -0.14 0.00 0.05 -0.02 0.01 0.01 -0.02 0.01 0.00 0.32 0.01 -0.09 -0.01 0.02 -0.02 0.06 0.00 -0.01 0.06 0.00 -0.01 -0.10 0.04 -0.02 -0.07 -0.06 0.07 0.00 -0.01 0.01 0.00 0.01 -0.01 0.02 -0.01 0.01 -0.02 -0.01 0.00 -0.09 0.02 0.05 -0.00 0.04 0.01 -0.02 -0.04 -0.01 0.05 -0.08 -0.05 -0.02 0.06 0.10 -0.36 -0.05 -0.02 -0.32 -0.05 -0.01 -0.08 -0.03 -0.03 0.04 -0.03 -0.01 0.03 -0.01 -0.04 0.07 0.00 -0.02 0.02 -0.03 -0.07 0.04 -0.03 0.10 0.06 -0.05 0.07 -0.02 0.06 -0.04 -0.37 0.16 -0.09 -0.22 -0.16 0.18 -0.28 -0.04 0.09 -0.35 0.03 0.02 -0.01 -0.00 -0.01 -0.02 -0.05 -0.01 -0.00 -0.00 0.00 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.03 -0.02 -0.01 0.16 -0.12 -0.12 -0.01 0.02 0.00 0.03 0.05 0.04 -0.02 0.01 -0.02 0.01 0.00 -0.01 0.02 -0.00 -0.01 -0.06 0.05 0.06 -0.07 0.03 0.03 -0.05 0.01 0.00 0.01 0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.23 -0.12 -0.04 -0.11 0.03 0.08 -0.45 0.03 0.16 -0.11 -0.08 -0.01 0.04 0.08 0.03 -0.04 0.12 0.02 0.01 -0.01 -0.03 0.16 0.04 0.04 -0.02 -0.01 -0.03 -0.31 -0.12 -0.13 0.18 -0.12 -0.02 0.13 -0.01 -0.14 0.16 -0.00 -0.12 0.06 -0.09 -0.19 0.09 -0.09 0.29 0.18 -0.14 0.21 0.03 -0.06 0.05 0.09 -0.04 0.02 0.00 0.00 -0.01 0.04 0.01 -0.01 0.06 -0.01 -0.00 -0.05 0.05 -0.08 -0.03 -0.05 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.09 0.03 0.02 0.12 -0.00 0.00 0.03 -0.00 -0.01 0.01 0.01 0.06 -0.00 -0.02 0.00 -0.02 0.01 -0.01 -0.00 -0.01 0.01 0.03 0.01 -0.00 0.05 -0.02 0.00 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 -0.02 -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 -0.06 -0.04 -0.06 0.00 -0.00 0.00 -0.06 -0.05 -0.02 -0.04 -0.01 0.00 -0.02 0.00 0.01 0.02 0.06 0.01 -0.05 -0.17 -0.03 0.02 -0.09 -0.04 0.00 0.04 0.01 -0.08 -0.03 -0.03 0.03 0.01 0.02 -0.06 -0.02 -0.04 0.01 -0.02 -0.00 -0.01 -0.01 -0.04 0.07 -0.00 0.00 0.01 -0.01 -0.07 0.04 0.00 0.08 -0.02 0.02 -0.03 -0.09 0.31 -0.21 -0.02 0.01 -0.01 0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.36 -0.41 0.53 0.19 0.26 0.16 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.02 0.01 0.02 0.00 0.03 -0.01 -0.00 -0.01 0.00 0.05 -0.00 0.02 -0.15 -0.12 0.02 -0.01 0.05 -0.04 0.04 0.04 0.03 -0.03 -0.07 -0.04 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.03 0.04 -0.02 0.06 0.04 0.00 0.00 0.03 -0.03 -0.01 -0.02 -0.01 0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.01 -0.01 0.01 -0.02 -0.02 -0.02 -0.00 0.01 -0.01 0.24 0.04 0.00 0.24 0.04 -0.02 -0.24 0.02 0.09 -0.09 -0.12 -0.02 0.20 0.53 0.11 0.04 -0.02 -0.04 -0.02 0.03 0.06 0.18 0.07 0.09 -0.11 -0.03 -0.07 0.08 -0.04 0.11 0.01 -0.06 -0.02 0.16 0.04 0.10 -0.16 0.04 -0.16 0.03 -0.10 0.17 -0.13 -0.11 -0.11 0.02 -0.02 0.02 -0.04 0.14 -0.09 0.05 -0.02 0.02 -0.06 -0.04 0.04 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.12 -0.15 0.18 0.06 0.06 0.05 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.02 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.00 -0.03 0.04 -0.02 0.02 -0.10 0.16 0.01 -0.03 0.07 0.02 0.01 -0.06 -0.02 0.03 -0.04 0.01 0.00 0.02 0.00 0.02 -0.02 -0.00 0.03 -0.05 -0.01 0.05 -0.03 0.00 -0.03 0.03 0.00 0.00 0.00 -0.02 0.01 -0.01 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.02 0.01 -0.01 0.01 0.01 0.01 0.00 -0.02 0.02 0.15 -0.18 -0.00 0.35 -0.08 -0.16 -0.40 0.02 0.21 0.03 0.36 0.07 -0.04 -0.30 -0.04 -0.01 -0.04 0.02 0.01 -0.03 -0.04 -0.19 -0.10 -0.12 0.11 0.04 0.10 0.02 -0.12 0.13 -0.17 -0.12 -0.04 0.05 0.05 0.13 -0.01 0.03 -0.14 0.03 -0.07 -0.04 -0.05 -0.06 -0.01 -0.11 0.09 -0.13 0.01 -0.04 0.02 -0.05 0.03 -0.02 0.04 0.03 -0.04 -0.01 -0.00 0.00 0.02 -0.00 -0.00 -0.05 0.07 -0.07 -0.03 -0.02 -0.02 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 0.04 0.01 -0.01 0.01 -0.01 0.00 -0.02 0.01 0.02 -0.06 0.02 -0.03 0.06 0.01 -0.06 0.07 0.04 -0.00 -0.02 -0.01 0.03 0.05 -0.03 -0.01 -0.02 -0.01 -0.05 -0.05 -0.03 0.01 -0.02 -0.00 0.01 -0.02 0.00 0.00 0.05 -0.02 0.00 0.01 -0.00 0.03 -0.02 0.01 -0.02 -0.02 0.02 -0.02 -0.02 0.02 0.03 -0.02 0.01 -0.01 -0.02 -0.01 -0.01 0.04 -0.03 0.57 -0.49 -0.20 0.00 -0.01 -0.01 0.01 -0.03 -0.06 -0.04 0.06 0.02 -0.04 -0.35 -0.06 -0.01 0.14 0.00 0.00 -0.05 0.03 0.18 0.14 0.13 0.23 0.05 0.08 0.06 0.05 -0.01 -0.01 0.07 0.02 -0.04 -0.01 0.02 -0.03 -0.01 0.02 -0.02 0.06 0.01 0.00 0.04 -0.04 0.07 -0.06 0.09 -0.00 0.03 -0.01 -0.00 0.01 0.02 -0.00 -0.00 0.02 -0.00 -0.01 0.01 -0.01 -0.00 0.01 0.04 -0.07 0.06 0.02 -0.01 0.02 -0.00 0.00 -0.00 -0.03 0.04 0.01 0.02 0.08 0.00 -0.01 0.02 -0.01 0.00 -0.05 0.02 0.04 -0.07 -0.10 0.02 0.03 0.05 -0.01 -0.04 0.00 -0.03 0.01 -0.01 -0.01 -0.03 0.01 -0.03 -0.05 0.00 -0.03 0.02 -0.05 -0.00 -0.01 -0.01 -0.01 -0.02 -0.00 0.02 -0.05 0.06 0.01 0.02 0.01 -0.07 0.03 -0.02 0.05 0.04 -0.04 0.04 0.04 -0.04 -0.06 0.03 -0.02 -0.02 -0.04 -0.02 0.02 -0.09 0.08 0.14 0.30 0.26 0.10 -0.03 -0.05 0.09 0.03 0.01 0.05 0.13 0.03 0.01 0.13 0.02 -0.05 0.38 0.05 -0.01 -0.09 0.04 0.10 -0.02 -0.04 0.18 0.07 0.15 0.02 0.00 0.00 -0.05 0.02 0.00 -0.04 0.00 0.02 0.01 -0.02 -0.02 -0.01 0.06 -0.05 0.02 0.06 -0.03 0.33 -0.26 0.40 0.01 0.04 -0.00 0.11 -0.02 0.01 -0.10 -0.04 0.06 0.05 0.05 -0.05 -0.07 0.04 -0.02 0.08 -0.14 0.13 0.02 -0.04 0.03 0.00 -0.00 0.00 -0.01 0.01 0.00 0.01 0.03 -0.00 -0.00 0.01 -0.00 0.00 -0.02 0.01 0.01 -0.01 -0.06 0.02 0.00 0.03 0.01 -0.04 0.00 -0.02 0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.01 0.02 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.02 0.01 -0.00 0.00 0.01 0.00 0.08 -0.03 0.02 -0.07 -0.04 0.05 -0.01 -0.03 0.03 0.03 -0.02 0.02 -0.01 -0.02 -0.01 -0.03 0.12 -0.11 -0.11 0.21 0.15 0.12 -0.01 -0.04 0.03 0.02 0.02 0.01 0.03 0.01 0.01 0.09 0.02 -0.03 0.17 0.03 -0.00 -0.05 0.01 -0.14 -0.07 -0.09 0.12 0.04 0.06 -0.01 -0.02 0.01 -0.03 -0.01 -0.00 -0.02 0.01 0.01 0.03 -0.00 -0.01 -0.00 0.01 -0.03 0.01 0.02 -0.00 0.14 -0.11 0.16 0.01 0.01 0.00 -0.40 0.13 -0.06 0.35 0.18 -0.22 -0.27 -0.17 0.20 0.36 -0.14 0.07 0.03 -0.06 0.05 0.01 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.02 0.09 -0.02 -0.00 0.03 -0.01 0.01 -0.05 0.02 -0.00 0.03 -0.04 -0.06 -0.01 0.02 -0.01 0.00 0.00 0.10 -0.01 -0.03 0.01 0.07 0.03 -0.01 -0.05 0.01 0.06 0.01 0.04 0.02 0.01 -0.00 0.02 0.00 -0.01 -0.02 -0.00 -0.02 0.02 0.04 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 -0.03 -0.05 -0.02 -0.00 -0.00 0.00 -0.26 -0.02 -0.06 -0.31 -0.03 0.09 -0.34 -0.05 0.05 -0.08 -0.31 -0.08 -0.14 -0.29 -0.07 -0.03 0.29 0.04 0.05 -0.30 -0.03 -0.18 -0.09 -0.07 -0.30 -0.09 -0.18 0.00 -0.03 0.01 -0.03 -0.00 0.01 -0.02 0.02 0.04 -0.05 0.01 0.05 -0.02 -0.01 0.09 -0.02 -0.04 -0.02 0.00 0.01 -0.01 0.03 0.00 0.04 0.06 -0.03 0.00 -0.02 -0.01 0.01 0.05 0.02 -0.03 -0.03 0.02 -0.01 0.07 -0.15 0.12 -0.00 -0.08 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 -0.01 0.00 0.01 -0.00 0.00 -0.02 0.01 -0.02 0.00 -0.03 0.07 0.00 0.04 0.02 0.01 0.02 -0.10 -0.01 0.03 0.01 -0.00 -0.03 0.01 -0.02 0.00 0.04 -0.02 0.03 -0.01 -0.00 -0.01 -0.02 0.00 -0.00 -0.03 0.07 -0.07 0.01 0.01 0.01 0.03 -0.01 0.00 -0.03 -0.01 0.02 -0.06 -0.03 0.04 0.08 -0.02 0.01 -0.01 -0.02 -0.01 0.00 0.00 -0.00 -0.25 -0.09 -0.11 0.53 0.05 -0.15 0.19 0.01 -0.03 -0.07 -0.11 -0.02 0.11 0.11 0.04 -0.05 0.15 0.04 0.01 -0.04 -0.01 -0.30 -0.06 -0.06 0.04 0.00 -0.07 -0.01 -0.03 0.02 -0.03 -0.03 -0.01 -0.03 0.00 0.01 0.08 -0.01 -0.03 0.01 -0.01 -0.08 0.02 0.04 0.01 0.03 -0.01 0.02 0.01 -0.01 0.02 0.24 -0.08 0.03 -0.16 -0.07 0.10 0.26 0.13 -0.17 -0.30 0.12 -0.06 0.02 -0.05 0.04 -0.00 -0.03 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 -0.01 -0.01 -0.01 -0.03 -0.00 -0.02 0.02 0.01 0.04 0.04 0.04 -0.04 -0.04 -0.10 0.00 0.01 -0.02 -0.00 0.03 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.02 0.03 -0.03 0.00 0.00 0.00 0.02 -0.00 0.00 -0.02 -0.01 0.01 -0.03 -0.02 0.02 0.04 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.04 -0.05 0.00 -0.45 -0.09 0.11 0.05 0.05 0.01 0.28 0.69 0.14 0.01 0.12 0.03 -0.05 0.08 0.03 -0.01 0.06 0.03 -0.25 -0.07 -0.10 0.01 -0.00 -0.01 -0.01 0.02 -0.02 0.01 0.01 0.01 0.03 -0.00 -0.02 0.00 0.00 0.05 -0.01 -0.02 0.06 0.00 -0.02 0.01 0.01 -0.02 0.02 0.00 -0.00 0.01 0.08 -0.03 0.00 -0.05 -0.02 0.03 0.12 0.06 -0.08 -0.11 0.05 -0.02 0.01 -0.02 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.02 0.02 0.00 0.01 -0.06 0.03 -0.00 -0.03 0.01 -0.01 0.04 -0.02 0.07 -0.01 -0.05 -0.04 -0.01 0.02 0.02 -0.07 -0.02 0.07 -0.01 -0.02 -0.01 0.06 0.03 -0.03 0.04 0.01 -0.05 -0.01 -0.02 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.06 -0.03 -0.02 -0.04 -0.02 0.03 -0.01 -0.00 -0.03 -0.01 0.01 -0.05 -0.02 0.03 0.06 -0.02 0.01 0.02 0.05 0.02 0.00 0.01 -0.01 -0.14 0.23 0.16 -0.18 -0.01 0.05 -0.27 -0.03 0.06 -0.09 -0.22 -0.05 -0.13 -0.15 -0.05 0.06 -0.16 -0.05 -0.05 0.16 0.06 -0.07 0.01 -0.01 0.49 0.16 0.20 0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.02 -0.02 0.01 0.04 -0.01 -0.01 0.05 -0.00 -0.03 -0.00 0.18 -0.14 0.21 -0.04 0.04 -0.07 0.11 -0.02 0.02 -0.09 -0.03 0.05 0.16 0.09 -0.11 -0.21 0.08 -0.04 -0.04 0.12 -0.08 0.02 0.08 0.00 -0.00 0.00 -0.00 0.03 -0.03 -0.00 -0.00 0.05 -0.03 -0.00 0.03 -0.01 0.01 -0.04 0.02 -0.09 0.06 0.07 0.01 -0.02 -0.03 0.06 -0.05 -0.04 0.01 -0.00 0.00 -0.02 -0.01 0.01 0.01 -0.02 0.01 -0.09 -0.02 -0.03 0.01 0.01 0.01 0.00 0.01 0.00 0.02 0.03 -0.00 0.02 0.04 0.01 0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.02 -0.00 0.01 0.01 -0.01 0.01 -0.02 -0.04 -0.01 0.00 0.00 -0.00 -0.01 0.18 0.11 -0.07 0.04 0.03 -0.02 -0.00 0.02 0.02 0.03 -0.00 0.01 0.09 0.02 0.05 0.06 -0.01 0.10 -0.42 -0.18 0.19 0.10 0.10 0.51 0.17 0.27 -0.05 -0.04 -0.02 -0.01 -0.03 0.00 -0.02 0.01 -0.02 -0.02 0.01 -0.01 0.01 -0.02 0.01 -0.01 -0.03 0.02 -0.25 0.19 -0.30 0.04 -0.06 0.07 0.00 0.01 0.01 -0.04 -0.01 0.03 0.02 0.02 -0.02 -0.08 0.02 -0.01 0.03 -0.10 0.07 -0.01 -0.08 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.02 -0.02 0.05 0.01 0.01 -0.01 -0.08 -0.04 -0.03 -0.01 -0.01 0.00 0.02 0.01 0.01 -0.02 0.04 0.00 0.06 0.04 -0.00 -0.02 -0.01 -0.00 -0.01 0.01 -0.02 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 0.01 0.01 -0.01 -0.02 -0.00 0.00 -0.02 -0.01 0.01 0.02 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.62 0.27 0.34 0.03 0.03 -0.00 0.06 0.00 0.00 -0.04 -0.10 0.00 -0.02 -0.01 -0.02 0.08 -0.13 -0.06 0.07 -0.27 -0.07 -0.30 -0.19 -0.22 -0.10 -0.01 -0.06 0.05 0.06 0.02 0.07 0.07 -0.00 0.07 -0.01 0.04 0.05 0.01 0.11 -0.02 -0.06 0.09 0.05 -0.03 0.07 -0.07 0.03 -0.07 -0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.02 0.07 0.04 -0.05 -0.05 0.03 -0.02 -0.01 0.02 -0.01 0.02 0.02 0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.07 0.01 -0.05 0.01 0.04 0.01 0.03 -0.01 0.03 0.01 0.04 0.02 0.01 -0.00 0.01 -0.02 -0.03 -0.02 0.00 -0.01 -0.00 0.01 0.02 0.01 0.05 -0.08 -0.02 -0.00 0.01 -0.01 -0.07 -0.02 -0.02 -0.01 0.01 -0.03 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 -0.03 -0.05 -0.02 0.00 -0.00 0.00 0.09 0.09 0.08 0.00 0.01 -0.00 -0.03 -0.01 0.01 -0.04 -0.08 -0.01 -0.04 -0.04 -0.03 -0.16 0.06 0.10 -0.14 0.64 0.18 0.01 -0.01 -0.01 0.08 0.03 0.04 0.21 0.19 0.13 0.25 0.11 -0.05 0.31 -0.04 0.08 0.03 0.02 0.14 -0.03 -0.08 0.12 0.05 -0.08 0.10 -0.07 0.05 -0.08 0.05 -0.10 0.10 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.01 0.01 -0.00 0.02 -0.09 0.04 -0.07 -0.14 -0.05 0.00 -0.00 0.00 -0.01 0.01 0.00 0.03 -0.00 0.02 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.02 -0.03 0.02 0.00 0.02 0.03 0.02 0.02 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.03 0.05 0.02 -0.02 -0.02 0.00 -0.09 -0.03 -0.03 -0.01 0.01 -0.05 0.00 0.01 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.02 0.01 -0.00 0.01 -0.00 -0.23 -0.11 -0.13 0.02 -0.02 -0.01 -0.00 0.01 0.00 0.02 0.08 0.01 0.00 0.03 0.00 0.10 -0.05 -0.05 0.08 -0.38 -0.12 0.09 0.05 0.07 0.00 -0.01 -0.01 0.26 0.22 0.19 0.35 0.19 -0.06 0.40 -0.04 0.17 0.03 0.03 0.23 -0.05 -0.10 0.18 0.09 -0.12 0.17 0.07 -0.05 0.08 -0.01 0.03 -0.03 0.02 -0.01 0.01 -0.01 -0.01 0.02 -0.03 -0.02 0.03 0.03 -0.02 0.01 -0.01 0.03 -0.01 0.03 0.05 0.02 -0.00 -0.00 0.00 0.02 -0.02 -0.00 0.07 0.00 0.09 -0.01 -0.07 0.00 -0.05 0.01 -0.06 -0.05 0.05 0.03 0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 -0.08 -0.07 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.02 -0.07 -0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.04 0.08 0.03 -0.00 0.00 -0.00 0.05 0.05 0.04 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.03 -0.01 -0.00 -0.01 -0.00 -0.26 0.72 0.13 0.01 0.03 0.16 0.01 0.00 -0.00 0.02 0.01 0.03 0.05 0.05 0.04 0.07 0.02 -0.01 0.08 -0.01 0.01 0.02 -0.01 -0.04 -0.00 0.00 0.00 0.01 0.02 -0.01 -0.13 0.10 -0.16 -0.10 0.27 -0.19 0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 0.13 -0.03 0.14 0.26 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 0.00 -0.01 0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 -0.02 -0.00 0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.06 0.02 0.01 -0.01 0.03 -0.11 -0.00 0.02 -0.02 0.00 -0.00 0.00 -0.03 -0.01 0.01 0.03 -0.00 -0.00 0.03 -0.00 -0.00 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.00 0.02 -0.02 0.01 -0.02 -0.02 0.06 0.05 -0.02 0.06 0.02 0.04 -0.04 0.01 0.03 -0.02 0.04 -0.03 -0.06 0.05 0.03 -0.01 0.06 0.05 0.01 0.01 0.02 0.05 0.01 -0.01 -0.17 -0.17 -0.10 -0.22 -0.12 0.03 -0.28 0.04 -0.07 0.02 0.08 0.50 -0.11 -0.20 0.39 0.16 -0.31 0.35 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.07 -0.04 0.03 -0.05 -0.05 0.05 -0.05 -0.05 0.05 0.06 -0.04 0.03 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 -0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.02 0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.02 0.02 -0.03 0.01 0.01 0.00 0.00 0.01 -0.04 0.02 -0.11 0.10 -0.00 -0.01 0.00 0.14 0.02 -0.04 -0.14 0.01 0.01 -0.13 0.03 -0.00 0.11 0.03 -0.05 0.00 0.01 0.00 0.02 -0.09 0.08 -0.06 -0.06 -0.07 0.02 0.01 -0.01 0.02 0.01 0.01 -0.02 0.02 0.02 -0.01 0.03 -0.02 -0.02 0.06 0.01 0.00 -0.00 0.01 0.34 0.09 0.09 -0.21 -0.06 0.00 -0.03 -0.04 -0.01 -0.04 -0.03 0.00 -0.06 0.01 -0.02 -0.05 0.03 0.19 -0.05 -0.04 0.15 0.07 -0.14 0.16 0.01 -0.01 0.01 -0.01 0.03 -0.02 -0.36 0.20 -0.13 0.24 0.22 -0.25 0.16 0.19 -0.21 -0.24 0.17 -0.12 0.00 0.01 -0.00 0.01 0.02 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.10 -0.01 0.06 -0.15 0.10 0.14 0.18 0.11 -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 -0.02 -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 -0.07 -0.20 -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 -0.13 0.11 -0.18 -0.00 0.00 -0.00 0.03 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 -0.00 0.24 0.16 -0.10 -0.04 -0.03 -0.26 0.00 -0.03 -0.02 0.00 0.01 -0.04 -0.01 -0.03 0.01 0.02 0.02 -0.00 -0.03 0.01 0.03 0.03 -0.00 -0.00 -0.02 -0.00 0.04 0.03 0.02 0.02 -0.01 0.01 -0.01 -0.14 0.02 -0.17 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.11 -0.10 0.17 -0.40 -0.47 -0.35 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 0.01 0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.00 0.00 0.00 -0.01 0.03 -0.02 -0.01 -0.03 -0.01 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 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.18 0.00 -0.04 -0.04 -0.17 -0.15 0.04 0.12 -0.14 0.08 -0.12 0.18 0.07 -0.07 -0.05 0.10 -0.19 -0.00 -0.02 -0.01 -0.01 0.00 -0.02 0.04 -0.34 0.35 0.33 -0.16 -0.11 -0.28 0.07 0.12 0.06 -0.04 -0.18 -0.15 0.16 0.23 0.25 0.25 0.11 -0.01 0.01 -0.01 0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.03 0.04 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.00 0.01 0.02 -0.02 -0.03 -0.02 0.02 0.01 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 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.07 0.01 -0.01 -0.01 -0.07 0.06 -0.01 -0.04 0.05 -0.02 0.05 0.15 0.09 -0.06 -0.06 0.12 -0.16 0.09 -0.10 -0.03 0.04 0.04 -0.12 -0.20 -0.21 -0.12 -0.01 0.46 0.08 -0.06 0.08 0.49 0.32 -0.00 0.08 0.11 -0.35 -0.03 -0.12 0.05 -0.15 -0.01 -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 0.00 -0.00 -0.01 0.01 -0.01 0.03 0.04 0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.02 -0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.02 0.02 0.02 -0.01 0.00 0.02 0.03 -0.04 0.02 -0.01 -0.02 0.01 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.02 0.00 0.00 -0.00 -0.02 0.02 0.01 0.02 -0.25 -0.00 -0.06 -0.05 -0.22 -0.20 0.03 0.14 -0.16 0.10 -0.14 -0.41 -0.20 0.16 0.12 -0.20 0.44 -0.09 0.19 0.08 -0.06 -0.07 0.21 -0.10 -0.12 -0.04 0.01 0.23 0.03 -0.03 0.04 0.26 0.01 -0.01 -0.03 -0.01 0.01 0.00 0.02 0.04 0.01 -0.01 0.00 -0.00 -0.01 -0.06 0.01 0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 0.02 -0.05 -0.08 -0.04 -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 -0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.02 0.02 0.01 0.00 0.00 0.01 0.03 0.02 0.04 -0.01 0.00 -0.01 -0.01 0.02 -0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -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 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.02 -0.00 -0.01 0.06 -0.31 -0.01 -0.09 -0.06 -0.26 -0.27 0.05 0.20 -0.22 0.13 -0.21 0.18 0.08 -0.07 -0.05 0.07 -0.20 0.01 -0.02 -0.00 0.00 0.01 -0.02 -0.01 0.33 -0.31 -0.32 0.04 0.09 0.26 -0.08 -0.21 0.11 -0.01 -0.07 -0.04 -0.03 0.11 0.08 0.12 0.01 -0.01 0.02 -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 0.01 -0.01 0.02 0.03 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 -0.01 -0.00 -0.01 -0.00 0.01 -0.00 0.01 -0.02 -0.01 0.00 -0.00 0.00 -0.01 -0.04 -0.03 0.03 -0.01 -0.00 -0.00 -0.01 0.02 0.02 -0.01 -0.02 0.01 -0.02 -0.01 0.02 -0.01 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 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.03 0.39 0.01 0.09 0.08 0.36 -0.17 0.04 0.13 -0.13 0.08 -0.13 0.16 0.07 -0.06 -0.05 0.09 -0.16 -0.17 0.22 0.09 -0.11 -0.10 0.25 -0.12 -0.03 -0.14 -0.06 0.29 0.06 0.07 0.02 0.25 -0.25 -0.00 -0.09 -0.07 0.26 -0.00 0.08 -0.05 0.11 0.00 -0.01 0.01 0.00 0.02 -0.00 0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.03 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 0.00 0.01 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.00 0.01 0.00 0.00 -0.04 -0.03 0.02 -0.01 -0.00 0.01 0.01 -0.02 -0.02 0.00 0.02 0.01 0.00 0.00 -0.03 -0.01 -0.00 0.01 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 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.03 -0.03 -0.03 -0.05 0.37 0.01 0.08 0.07 0.35 -0.09 0.03 0.07 -0.08 0.04 -0.08 -0.17 -0.09 0.07 0.05 -0.10 0.18 0.14 -0.15 -0.05 0.08 0.07 -0.19 0.02 0.06 -0.04 -0.06 -0.02 0.01 0.05 -0.01 -0.05 0.40 -0.06 -0.19 -0.07 -0.14 0.27 0.18 0.40 -0.05 0.01 -0.01 0.01 -0.00 -0.03 0.01 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 0.02 -0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 -0.00 0.01 0.00 0.02 -0.03 -0.01 -0.00 -0.00 0.00 -0.00 0.02 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.01 -0.03 0.01 0.03 0.01 -0.01 -0.00 0.02 -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 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.03 -0.10 -0.01 -0.04 -0.01 -0.08 0.15 -0.02 -0.11 0.13 -0.06 0.11 -0.08 -0.04 0.03 0.02 -0.01 0.08 0.15 -0.32 -0.14 0.14 0.12 -0.33 -0.11 0.01 -0.16 -0.10 0.23 0.06 0.08 0.01 0.17 -0.32 -0.00 -0.16 -0.17 0.43 0.12 0.22 0.01 0.22 -0.01 0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 -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 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.05 0.02 0.00 -0.00 -0.00 0.00 0.03 -0.01 -0.03 0.01 -0.00 0.01 -0.02 -0.01 -0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.02 0.03 0.02 0.02 -0.09 -0.01 -0.04 -0.01 -0.08 0.34 -0.09 -0.27 0.28 -0.14 0.26 0.04 -0.00 -0.02 -0.01 0.02 -0.03 -0.16 0.31 0.13 -0.13 -0.12 0.33 -0.02 0.07 -0.10 -0.10 0.04 0.03 0.07 -0.01 -0.02 0.20 -0.04 -0.14 -0.13 0.00 0.30 0.23 0.27 0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.01 -0.00 -0.02 -0.01 0.01 -0.03 -0.01 0.02 -0.04 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 -0.00 0.00 0.00 -0.00 0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.13 -0.01 0.03 -0.00 0.00 -0.00 0.07 -0.06 0.05 0.03 0.07 -0.07 0.10 0.08 -0.09 0.14 -0.08 0.05 -0.00 0.00 -0.00 -0.12 -0.00 0.02 0.00 -0.00 0.00 -0.01 0.02 0.00 0.01 0.00 0.02 -0.05 0.02 0.05 -0.05 0.02 -0.04 -0.03 -0.01 0.01 0.01 -0.01 0.03 0.07 -0.08 -0.04 0.06 0.03 -0.09 0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 -0.00 -0.03 -0.02 -0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.41 0.09 -0.02 -0.38 -0.13 0.18 -0.39 -0.16 0.22 -0.48 0.14 -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 0.11 -0.15 0.18 -0.04 0.14 -0.08 0.08 0.11 0.07 -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 -0.02 -0.00 -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 -0.14 0.07 -0.18 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.17 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 -0.00 0.00 -0.00 0.10 0.44 -0.06 -0.04 0.03 -0.12 -0.01 0.01 0.00 -0.03 -0.01 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.02 0.00 0.02 0.01 -0.00 -0.01 -0.01 -0.03 0.00 -0.01 0.00 -0.01 -0.09 -0.35 -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 -0.20 -0.03 -0.23 -0.32 -0.39 -0.28 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.16 0.09 0.05 -0.12 0.09 -0.00 -0.17 0.04 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 -0.05 0.29 -0.13 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.10 0.23 -0.17 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 0.09 0.17 -0.03 -0.05 0.16 -0.10 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.00 0.01 0.00 0.01 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.00 0.00 -0.00 0.10 -0.46 0.26 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.33 -0.10 0.42 0.16 0.02 0.18 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 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 0.01 -0.03 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.27 -0.24 0.00 -0.00 0.00 0.13 -0.15 0.12 -0.08 -0.16 0.17 0.08 0.17 -0.18 -0.11 0.16 -0.13 -0.00 0.00 -0.00 0.05 -0.26 0.24 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 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.27 -0.00 -0.02 0.18 0.04 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 -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 -0.30 -0.01 0.06 0.32 0.04 -0.08 -0.32 -0.01 0.06 0.28 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 -0.00 0.00 -0.00 -0.00 0.00 -0.00 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 0.04 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.25 0.01 0.03 0.00 -0.00 0.00 0.32 -0.07 0.01 0.29 0.08 -0.12 -0.24 -0.05 0.08 -0.27 0.04 0.01 0.00 -0.00 0.00 0.12 -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 -0.00 -0.01 0.02 -0.01 0.04 -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 0.00 -0.00 -0.39 0.18 -0.10 -0.29 -0.23 0.26 0.14 0.16 -0.17 0.24 -0.15 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 0.00 0.00 0.00 -0.00 -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 -0.07 -0.00 -0.00 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 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.26 -0.04 0.88 -0.04 0.29 -0.09 -0.03 0.02 -0.05 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 0.00 -0.00 -0.08 0.06 0.07 -0.01 0.02 -0.09 -0.01 -0.10 0.02 -0.00 -0.04 0.00 0.03 0.01 0.01 -0.03 0.02 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 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -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 -0.05 -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 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.01 0.14 -0.00 0.03 -0.01 -0.01 0.01 -0.01 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.00 0.45 -0.32 -0.36 0.06 -0.07 0.38 0.05 0.55 -0.09 -0.01 -0.17 0.01 0.10 0.03 0.03 -0.12 0.07 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 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -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 -0.01 -0.01 -0.00 0.00 -0.01 -0.02 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.06 -0.08 0.03 -0.00 0.11 -0.00 0.02 -0.01 0.03 -0.02 0.05 0.02 -0.00 -0.03 0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.02 -0.08 0.12 -0.02 0.05 0.01 0.12 -0.08 -0.09 0.02 -0.02 0.10 0.01 0.13 -0.02 0.04 0.60 -0.05 -0.37 -0.12 -0.12 0.41 -0.26 -0.34 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 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 -0.06 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.01 0.03 -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 -0.15 -0.48 0.70 0.00 -0.00 0.01 0.00 -0.03 0.01 -0.01 0.00 -0.00 0.11 -0.01 -0.13 0.00 -0.00 0.01 -0.01 -0.00 0.00 0.07 0.22 -0.35 0.04 -0.12 -0.01 0.01 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.02 -0.00 0.01 0.11 -0.01 -0.03 -0.01 -0.01 0.08 -0.05 -0.06 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 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 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 -0.06 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 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.05 -0.07 -0.02 -0.00 -0.06 -0.03 0.24 -0.06 0.40 -0.28 0.68 0.28 -0.02 -0.37 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.03 -0.05 0.01 -0.03 -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 -0.01 -0.00 -0.01 -0.03 0.02 0.03 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 0.00 -0.00 -0.00 0.01 0.02 -0.03 0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 0.02 -0.01 -0.06 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 -0.07 -0.23 0.34 -0.01 0.00 -0.02 -0.00 0.01 -0.00 0.01 -0.01 0.02 0.08 -0.01 -0.10 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.12 -0.39 0.62 -0.16 0.45 0.05 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.10 0.01 -0.04 -0.01 -0.02 -0.06 0.04 0.05 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 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -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 -0.07 0.04 0.02 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 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 -0.02 -0.05 0.07 -0.07 -0.00 -0.24 -0.11 0.86 -0.21 -0.05 0.04 -0.09 -0.19 0.01 0.24 0.00 -0.00 0.01 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.04 0.00 -0.00 0.00 -0.00 -0.04 0.00 -0.02 -0.00 -0.01 0.06 -0.03 -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 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 -0.08 -0.02 -0.01 0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -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 -0.01 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 -0.01 -0.00 -0.44 0.30 0.36 0.02 -0.03 0.06 0.09 0.71 -0.13 -0.01 -0.14 0.01 -0.02 0.00 -0.00 0.10 -0.06 -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 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -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 0.01 0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.03 -0.08 -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 -0.01 0.02 -0.00 0.00 -0.01 -0.01 0.07 -0.02 0.02 -0.01 0.03 -0.05 0.00 0.06 -0.03 0.00 -0.05 0.08 0.02 -0.01 0.00 0.00 -0.00 -0.01 0.02 0.00 -0.09 0.06 0.07 0.00 -0.01 0.02 0.02 0.15 -0.03 0.06 0.68 -0.07 0.03 -0.01 0.00 -0.47 0.28 0.40 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 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 -0.02 0.02 0.01 -0.08 0.00 0.00 0.00 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 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.09 0.12 0.05 -0.00 0.15 0.02 -0.18 0.04 0.26 -0.17 0.40 -0.50 0.04 0.61 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.04 -0.04 0.10 0.02 0.02 -0.01 -0.01 -0.01 0.01 -0.04 0.00 0.00 0.00 -0.00 -0.08 0.01 -0.08 -0.02 -0.03 0.01 -0.01 -0.01 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 -0.00 -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 0.02 -0.08 0.02 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 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.07 -0.10 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.01 0.01 -0.02 0.04 -0.00 -0.05 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.07 0.21 -0.36 -0.29 0.77 0.12 -0.01 0.01 0.01 0.01 -0.01 0.03 -0.00 -0.01 0.00 -0.00 0.09 -0.01 0.27 0.09 0.10 0.08 -0.06 -0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -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 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 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 0.03 -0.00 -0.00 0.00 0.00 0.02 -0.05 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 0.01 0.00 -0.00 0.02 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.15 0.02 -0.28 0.71 0.20 -0.06 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.08 0.06 0.06 0.09 -0.10 0.51 -0.02 -0.19 0.02 -0.00 -0.06 0.01 -0.06 -0.02 -0.02 0.03 -0.02 -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 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.01 -0.02 -0.00 0.00 -0.00 0.00 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 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -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 -0.03 0.01 0.01 -0.01 0.02 -0.01 0.00 0.02 0.11 -0.01 0.20 -0.52 -0.15 0.05 -0.01 -0.02 0.03 0.01 -0.03 -0.00 -0.16 0.12 0.12 0.13 -0.14 0.71 -0.03 -0.24 0.03 0.00 0.03 -0.00 0.02 0.01 0.01 -0.03 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 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -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 0.03 -0.01 0.00 -0.00 -0.00 -0.08 -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 0.00 -0.01 -0.03 0.05 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.05 -0.04 0.09 -0.04 0.00 0.05 -0.01 0.00 -0.02 0.06 0.02 -0.01 -0.04 -0.13 0.21 0.08 -0.21 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.23 -0.02 0.76 0.24 0.27 0.19 -0.13 -0.17 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 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -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 -0.04 -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 -0.01 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 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 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 0.02 0.60 -0.60 0.46 0.01 -0.01 0.01 0.08 0.16 -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 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.03 0.05 -0.06 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 0.00 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 -0.01 -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 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.32 -0.63 0.65 -0.01 0.01 -0.01 -0.17 0.17 -0.13 -0.01 -0.02 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.06 -0.00 -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 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.41 -0.05 0.82 0.36 0.10 -0.04 -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 0.00 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 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -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 -0.02 0.02 -0.01 0.03 0.05 -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 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.05 0.05 0.14 -0.14 0.10 0.22 -0.21 0.17 -0.31 -0.59 0.61 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 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 -0.02 0.01 -0.01 0.00 -0.05 0.05 -0.04 -0.01 -0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.09 -0.17 0.18 -0.07 0.07 -0.05 0.56 -0.55 0.42 0.12 0.22 -0.23 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.08 -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 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.05 0.04 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 0.40 0.87 0.25 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 -0.06 -0.04 -0.06 0.00 -0.00 -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 -0.00 -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 0.63 0.44 0.62 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.07 -0.02 -0.01 0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.06 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 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 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 0.00 0.01 0.01 0.00 -0.37 0.70 -0.60 0.00 -0.00 -0.00 0.03 -0.03 -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 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.41 0.50 0.76 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 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 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 320.15297 0.99992 0.01237 0.00257 -0.01233 0.99986 -0.01171 -0.00272 0.01168 0.99993 asymmetric 1 0.01865 0.00675 0.00543 0.38856 0.14075 0.11322 1003912.9 36.78 49.82 61.50 77.14 95.44 133.94 175.43 198.41 237.73 239.90 283.14 297.77 320.86 345.63 387.03 398.11 432.79 447.49 468.10 495.37 530.83 549.06 583.93 598.04 604.72 618.52 631.52 708.86 787.80 796.82 837.40 882.58 906.33 928.68 951.60 977.75 1025.98 1027.53 1055.89 1105.08 1142.85 1181.71 1205.48 1228.34 1248.67 1270.94 1271.33 1305.02 1330.70 1349.34 1383.34 1387.33 1395.65 1404.83 1418.78 1430.35 1438.89 1453.85 1465.31 1477.34 1500.36 1539.80 1572.96 1582.83 1592.24 1612.10 1623.04 1647.36 1650.32 1710.82 1734.42 1744.27 1754.87 1764.91 1771.70 1801.36 1809.68 1831.37 1882.05 1892.57 1901.48 1921.03 1933.34 1944.26 1948.01 1957.92 2004.11 2014.85 2027.45 2037.32 2051.05 2064.64 2093.85 2127.70 2132.32 2140.75 2145.39 2157.27 2165.92 2168.64 2173.18 2182.80 2271.48 2283.48 2318.99 2343.86 4335.75 4348.35 4362.73 4377.49 4385.44 4395.48 4420.90 4426.05 4441.37 4446.94 4465.98 4468.73 4470.48 4484.13 4555.85 4563.33 4581.74 4599.65 4601.94 4731.78 4769.66 5158.02 5482.67 0.382370 0.402916 0.403860 0.332290 -1361.133697 -1361.113151 -1361.112207 -1361.183777 252.834 81.313 150.631 0.000 0.000 0.000 0.889 2.981 43.187 0.889 2.981 35.205 251.056 75.352 72.239 1 0.593 1.985 6.147 2 0.594 1.983 5.545 3 0.595 1.980 5.128 4 0.596 1.976 4.679 5 0.598 1.970 4.259 6 0.602 1.954 3.594 7 0.609 1.931 3.070 8 0.614 1.915 2.833 9 0.624 1.885 2.489 10 0.624 1.883 2.472 11 0.636 1.844 2.163 12 0.641 1.830 2.070 13 0.649 1.806 1.935 14 0.657 1.779 1.801 15 0.673 1.730 1.603 16 0.678 1.717 1.554 17 0.693 1.672 1.412 18 0.700 1.653 1.357 19 0.709 1.625 1.283 20 0.723 1.587 1.192 21 0.741 1.536 1.084 22 0.751 1.509 1.033 23 0.771 1.457 0.941 24 0.779 1.436 0.907 25 0.783 1.426 0.891 26 0.791 1.405 0.859 27 0.799 1.385 0.830 28 0.848 1.266 0.677 29 0.903 1.145 0.549 30 0.909 1.131 0.536 31 0.939 1.070 0.482 32 0.973 1.003 0.427 0.108422e+24 23.035117 53.040317 0.436596e+08 7.640080 17.591934 0.100000e+01 0.000000 0.000000 0.225159e+09 8.352490 19.232319 0.110293e+08 7.042547 16.216063 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -16.9049 9.4588 -1.9996 19.4742 -111.4824 -80.6962 -129.7233 -36.6036 8.9617 -12.0408 -4.1818 26.6045 -22.4227 -36.6036 8.9617 -12.0408 -311.9642 228.7385 -26.8768 -158.7940 114.6791 -16.5347 -24.5671 5.3146 -31.9327 15.5200 -8693.7671 -1981.2056 -715.7348 -573.8071 165.8457 -643.4376 -112.1956 54.8797 -20.6329 -1443.6325 -1478.0932 -577.6974 -190.5674 120.5341 -51.3889 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1361.5160673 4.123E-9 5.573E-6 0.3823702 0.402916 -1361.1131514 -1361.1122072 -1361.1837769 -20.9838943,34.051875,-13.0679806,-4.1502881,-1.0036332,17.349089 C01 [X(C17H23Cl1N3O1)] 3.0219249 6.7449452 2.0188378 -0.8471374 -0.4808757 0.026183 -0.4917878 -0.4462889 -0.0086538 0.048751 0.0011847 -0.1250013 -0.818238 -0.0028597 -0.0130747 0.0262956 -0.7042428 -0.1650109 -0.1316297 -0.2541032 -1.2177081 -0.1494149 0.1773805 0.1541607 0.1267733 -0.4009181 -0.1134514 0.0399455 0.0339757 -0.1270173 -0.1852742 -0.1747421 -0.0742087 0.0345378 -0.4126038 -0.0357975 0.1405179 -0.2619919 -0.3883835 -0.4041964 0.3032774 0.056202 0.1882884 -0.7119813 -0.2462951 0.0546806 -0.287266 -0.4563921 0.4217167 0.1468293 0.0680911 0.0989884 0.5433535 0.1572267 0.0647742 0.1062491 0.817729 0.1612882 -0.0471969 0.0666541 -0.0222355 0.0507154 -0.0075796 -0.0444125 0.1052338 0.1375627 -0.0561945 -0.0813517 -0.0446472 -0.1031128 0.0096091 -0.021281 0.1061346 0.0992163 0.0963756 0.0193074 0.0032689 -0.0048104 -0.0328309 0.0430052 0.057779 0.0244379 0.004964 0.1659088 0.0173467 -0.0028322 -0.0780034 0.0064666 0.0357364 0.0162753 -0.0542014 0.0447277 0.1345291 0.3145032 -0.2908921 -0.0816261 -0.2448749 0.533658 0.0987377 -0.1404967 0.1462904 0.1448407 0.0443316 -0.080478 -0.064411 -0.0565505 0.0452059 0.0037655 -0.1641918 -0.0797677 0.1251431 -0.0367294 -0.0062397 -0.0599635 0.0047674 0.0905642 -0.0205413 0.0002228 -0.0414653 0.0619437 0.0380124 0.0112701 -0.009137 0.0206662 0.0769085 -0.0362679 -0.0257622 -0.0277073 -0.0458823 0.3160285 0.2317389 0.0477871 0.2724664 0.0811591 0.0588571 0.014814 0.0399509 -0.1052011 0.2760341 -0.2450914 -0.21295 -0.2232938 0.732333 0.1745577 -0.1625372 0.2034273 0.2737159 -0.0628103 -0.0194344 -0.0988798 -0.0630514 -0.0800343 0.0616892 -0.0986342 0.0546436 -0.0495421 -0.1290079 -0.0212352 -0.0734499 0.0061207 -0.0253505 0.0787069 -0.0216998 0.127681 -0.0374662 -0.2698874 -0.0847261 0.0059085 -0.0876101 -0.1066284 0.068457 0.010347 0.0672934 -0.0825114 -0.2033536 -0.1145087 -0.0590173 -0.1189854 -0.1799468 0.0329273 -0.0635612 0.0304981 -0.0778633 0.2256677 0.0650219 0.1657635 -0.009297 0.2508031 0.1492093 0.0979317 0.199098 0.5191794 1.0512984 0.6949086 -0.0815393 0.7051857 0.4982924 0.0347671 -0.0859883 0.0331029 0.0264734 -0.0469572 0.0396833 0.067902 0.0364766 0.0039219 -0.0458213 0.0910122 -0.0482341 -0.0945876 0.0125516 -0.0144727 -0.0147613 -0.032672 0.0592044 -0.049564 -0.0502518 -0.0009409 -0.2539709 -0.0477831 0.1226882 0.0024893 0.130116 -0.1342169 -0.0269848 0.0438281 -0.07307 0.0631302 0.068318 0.0000691 -0.031891 -0.0166013 -0.0088767 -0.0622536 -0.0558372 -0.1113307 -0.1246817 -0.0645379 -0.1072991 0.0813646 -0.0606933 -0.0380219 0.0658721 0.1065787 0.1103907 -0.0140067 0.1092319 0.0509594 -0.0636425 0.0547042 0.0839959 0.011278 -0.0153842 -0.0409838 0.0393562 -0.0203184 -0.0146306 0.0250046 -0.0581363 -0.0465129 -0.0290108 -0.0032853 -0.0565597 0.1192458 -0.0399501 -0.0208274 0.0722102 0.0104512 0.045449 -0.0746117 0.1052071 -0.008096 -0.0813813 -0.0474058 0.0491576 -0.0057575 0.0259824 -0.0567462 0.0269113 -0.0099444 0.0165597 0.0610674 0.0188743 -0.0795023 0.006377 -0.131038 -0.1454644 0.0897672 0.0241951 0.1186498 0.0266826 0.0607792 -0.0232537 0.0194024 -0.0341007 0.0848782 -0.0284505 -0.0338363 -0.0347057 -0.1890015 -0.0966704 0.1071306 0.0135459 0.1598065 -0.0605565 -0.0356262 0.0237676 -0.0409178 0.0822818 -0.040668 0.1382033 0.0546941 0.1573969 -0.0697079 -0.0553555 0.024713 -0.0087609 0.0481362 -0.0921969 -0.0593642 -0.1180532 -0.0675664 0.0785252 -0.0290872 -0.1040364 -0.0372052 -0.0097097 0.0536854 -0.0890556 0.0607948 -0.0961992 -0.1076596 0.1185909 0.0489212 0.0806063 -0.0125795 0.4436539 -0.0188703 -0.0063279 -0.030394 0.2497457 0.0715626 0.0251169 0.0387768 0.4099671 0.2303124 0.0206586 0.0548368 0.0170489 0.2056764 -0.0289453 0.031127 -0.0056003 0.2333127 -0.0180417 0.0089933 0.1205285 0.0039493 0.1092639 -0.0441985 0.1151721 -0.0495532 0.0649737 0.1091815 -0.0502777 0.0021474 -0.045827 -0.0222543 -0.1225305 0.0031573 -0.1244192 0.0619481 0.1207467 -0.0432606 -0.0026242 -0.0464028 0.0311741 -0.1008623 0.0059119 -0.0935908 0.1023057 0.0195421 0.0068403 0.0958941 -0.0045357 0.1343064 -0.0390706 0.0926805 -0.0402598 0.0973379 0.2028916 -0.0042426 -0.0003475 0.0009662 0.183961 -0.0298656 -0.0014459 -0.0385191 0.1586127 0.3414702 -0.0005585 -0.0688184 -0.0096582 0.4965663 0.0801791 -0.0768094 0.1025287 0.4211281 335.7849051|18.5769591|307.5671729|-2.7691537|33.2451454|264.2392425 0.000014277 0.000010027 -0.000001249 0.000024125 -0.000010758 -0.000006971 -0.000005035 0.000001853 -0.000017295 0.000006079 -0.000005828 0.000016095 0.000001947 -0.000005447 0.000003874 -0.000000280 0.000000049 0.000013553 0.000000146 0.000006042 -0.000002787 -0.000001598 -0.000005312 0.000000852 0.000002577 -0.000002312 0.000006943 0.000000840 -0.000007434 -0.000006530 -0.000000654 0.000009567 0.000001629 -0.000001736 0.000005436 -0.000006161 0.000001380 0.000000418 0.000004052 -0.000001067 0.000005706 -0.000005124 -0.000000909 0.000002900 0.000000825 -0.000006547 -0.000002496 0.000007722 -0.000003085 -0.000000505 -0.000000883 -0.000005283 -0.000002492 0.000000275 0.000006380 0.000005887 0.000001467 0.000009626 0.000003569 -0.000002143 0.000003869 -0.000000210 0.000006224 -0.000022992 -0.000014315 -0.000001129 -0.000001556 -0.000001269 -0.000003357 -0.000000832 -0.000004240 -0.000006541 -0.000000473 0.000000444 -0.000008619 -0.000000095 0.000002693 -0.000001085 0.000001442 -0.000000154 -0.000001274 0.000001191 0.000000409 -0.000000110 -0.000000145 -0.000001977 0.000004602 -0.000002146 0.000002409 0.000000152 0.000000207 -0.000000358 0.000005532 -0.000000853 -0.000000442 -0.000003105 -0.000001800 -0.000002178 -0.000003052 -0.000001392 -0.000000706 -0.000002786 -0.000000271 0.000003007 -0.000001970 -0.000001913 0.000000722 -0.000001177 -0.000002006 0.000002755 -0.000002249 -0.000010069 0.000000249 0.000000289 0.000001560 -0.000003200 0.000004369 -0.000002250 0.000003943 -0.000002621 -0.000000556 -0.000000853 0.000000100 -0.000002424 0.000003699 -0.000005378 0.000000150 -0.000000058 0.000000491 0.000000147 0.000001897 0.000008331 0.000002024 -0.000001135 0.000006217 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s5;/rC:-5.1057,-3.4155,-.6229;2.2134,1.1034,1.9162;1.3607,2.9466,.111;.2851,3.3287,-.6426;.4572,4.5689,1.157;2.1134,.5862,.5725;3.2876,-.4246,.2954;.7955,-.2598,.4439;2.7327,-1.7005,.9648;1.2517,-1.7427,.5667;2.2401,1.8408,-.3067;-.0735,-.0179,-.8103;4.622,.0133,.9065;3.489,-.6638,-1.2147;-1.3306,-.858,-.7898;1.4694,3.6953,1.1955;-1.4757,-1.9779,-1.6137;-2.3775,-.5403,.0846;-2.6258,-2.7665,-1.5719;-3.5342,-1.3131,.1439;-.2516,4.3175,.0167;-3.6416,-2.4235,-.6884;.1827,.0105,1.308;2.8408,-1.6231,2.0529;3.283,-2.5927,.6554;1.141,-2.243,-.3984;.6407,-2.2994,1.2794;2.0013,1.6406,-1.3462;3.2596,2.2204,-.2493;.5005,-.2427,-1.7128;-.3613,1.0326,-.8676;4.9864,.9464,.465;4.5487,.1554,1.9859;5.3789,-.7542,.7177;4.2064,-1.4771,-1.3567;2.5685,-.9451,-1.729;3.8974,.2201,-1.7125;2.1001,.3848,2.5496;2.2274,3.6152,1.9543;-.6821,-2.2438,-2.3035;-2.2922,.3271,.7314;-2.7258,-3.631,-2.2166;-4.3377,-1.0551,.8227;-1.1272,4.8687,-.2845;.264,5.2846,1.8508; Gaussian 16 1-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H23ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s5;/rC:-5.1057,-3.4155,-.6229;2.2134,1.1034,1.9162;1.3607,2.9466,.111;.2851,3.3287,-.6426;.4572,4.5689,1.157;2.1134,.5862,.5725;3.2876,-.4246,.2954;.7955,-.2598,.4439;2.7327,-1.7005,.9648;1.2517,-1.7427,.5667;2.2401,1.8408,-.3067;-.0735,-.0179,-.8103;4.622,.0133,.9065;3.489,-.6638,-1.2147;-1.3306,-.858,-.7898;1.4694,3.6953,1.1955;-1.4757,-1.9779,-1.6137;-2.3775,-.5403,.0846;-2.6258,-2.7665,-1.5719;-3.5342,-1.3131,.1439;-.2516,4.3175,.0167;-3.6416,-2.4235,-.6884;.1827,.0105,1.308;2.8408,-1.6231,2.0529;3.283,-2.5927,.6554;1.141,-2.243,-.3984;.6407,-2.2994,1.2794;2.0013,1.6406,-1.3462;3.2596,2.2204,-.2493;.5005,-.2427,-1.7128;-.3613,1.0326,-.8676;4.9864,.9464,.465;4.5487,.1554,1.9859;5.3789,-.7542,.7177;4.2064,-1.4771,-1.3567;2.5685,-.9451,-1.729;3.8974,.2201,-1.7125;2.1001,.3848,2.5496;2.2274,3.6152,1.9543;-.6821,-2.2438,-2.3035;-2.2922,.3271,.7314;-2.7258,-3.631,-2.2166;-4.3377,-1.0551,.8227;-1.1272,4.8687,-.2845;.264,5.2846,1.8508; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction metconazole_trans CONF13 octanol 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 652 A 630 A 630 993 652 85 85 1980.1052531708 45 45 45 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=131 Grimme-D3 -0.0555230931 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.968668 0.000000 9.101075 2.717219 0.000000 8.633989 3.900996 1.367782 0.000000 9.892622 3.958541 2.131272 2.192271 0.000000 8.340248 1.443231 2.520093 3.512917 4.352708 0.000000 8.957479 2.473025 3.887361 4.897132 5.804142 1.573901 0.000000 6.776469 2.456959 3.272837 3.783994 4.892781 1.571456 2.501949 0.000000 8.179441 3.006193 4.920088 5.819623 6.672379 2.401412 1.544033 2.469801 0.000000 6.680660 3.293333 4.712603 5.302425 6.388675 2.483222 2.440395 1.556294 1.534116 0.000000 9.038230 2.342144 1.473290 2.479698 3.572621 1.537160 2.567380 2.657591 3.794749 3.818451 0.000000 6.074671 3.731114 3.419672 3.369987 5.019021 2.657096 3.561578 1.544875 3.722509 2.574329 3.010198 0.000000 10.427060 2.830073 4.457911 5.674529 6.177515 2.594696 1.531591 3.864012 2.551427 3.815372 3.238016 4.999593 0.000000 9.043913 3.814850 4.395688 5.150998 6.495990 2.578590 1.542119 3.188953 2.529222 3.056610 2.942316 3.643160 2.498269 0.000000 4.562902 4.871322 4.746556 4.490108 6.036353 3.975369 4.763726 2.529846 4.505450 3.048165 4.501880 1.512094 6.250576 4.842236 0.000000 9.854082 2.791205 1.322365 2.217129 1.337622 3.235604 4.592325 4.081952 5.546574 5.478534 2.507951 4.493569 4.855871 5.374926 5.702172 0.000000 4.028126 5.963509 5.938837 5.674793 7.366975 4.923009 5.361484 3.513298 4.943248 3.499729 5.486093 2.540233 6.891793 5.151143 1.397783 6.982133 0.000000 4.026224 5.208935 5.112086 4.752633 5.940454 4.655764 5.670208 3.205580 5.313728 3.853554 5.210089 2.526285 7.069293 6.010009 1.400595 5.828678 2.400872 0.000000 2.733520 7.110572 7.166800 6.818208 8.411806 6.188662 6.628624 4.695902 6.023644 4.544993 6.819388 3.827320 8.148549 6.476085 2.435400 8.135341 1.395113 2.785953 0.000000 2.734511 6.481953 6.488960 6.062373 7.180214 5.973912 6.881087 4.466064 6.332348 4.823780 6.594909 3.816327 8.298450 7.182873 2.436156 7.157295 2.787210 1.392382 2.425164 0.000000 9.152663 4.473834 2.118498 1.304008 1.365985 4.452543 5.923793 4.715008 6.784000 6.268074 3.528121 4.417229 6.562805 6.350004 5.348013 2.176899 6.617297 5.303069 7.638274 6.518898 0.000000 1.769753 7.314635 7.382405 6.964835 8.312549 6.615835 7.278532 5.064703 6.624787 5.097434 7.274897 4.304969 8.761742 7.363411 2.793149 8.192161 2.397092 2.396219 1.389313 1.391798 7.578294 0.000000 6.590409 2.384950 3.382511 3.850467 4.569129 2.144827 3.294703 1.093322 3.090008 2.183120 3.192196 2.133969 4.457393 4.213180 2.728651 3.904642 3.903870 2.890498 4.888057 4.113729 4.517412 4.953321 0.000000 8.574420 2.801120 5.181111 6.190151 6.695147 2.757127 2.173684 2.937842 1.096221 2.179046 4.234001 4.389523 2.676630 3.466642 5.105619 5.558903 5.674649 5.681387 6.658092 6.661975 7.000060 7.083609 3.207671 0.000000 8.525379 4.049048 5.888551 6.762776 7.715213 3.388253 2.197789 3.416821 1.092880 2.203716 4.654957 4.477038 2.940541 2.694509 5.136442 6.566545 5.307684 6.048126 6.317013 6.955105 7.787981 7.055832 4.100522 1.757413 0.000000 6.359760 4.207892 5.219192 5.642393 7.020608 3.145370 2.897583 2.182192 2.164774 1.092764 4.230122 2.568218 4.348671 2.945117 2.860095 6.157314 2.897222 3.938611 3.979872 4.797538 6.719585 4.794775 2.984756 3.046770 2.412693 0.000000 6.155169 3.802378 5.422567 5.957889 6.871833 3.315974 3.389567 2.209513 2.198666 1.091449 4.713254 3.175233 4.619297 4.124167 3.200842 6.052326 3.598916 3.692152 4.360955 4.437606 6.795219 4.714442 2.355062 2.428220 2.730749 1.751719 0.000000 8.751991 3.313172 2.058936 2.507990 4.150277 2.192250 2.935042 2.875800 4.127853 3.958255 1.085244 2.709782 3.819811 2.746114 4.201714 3.311336 5.025371 5.096829 6.393984 6.448790 3.754838 6.985133 3.606903 4.786520 4.854921 4.089174 4.926360 0.000000 10.093633 2.651753 2.064707 3.198569 3.917498 2.158581 2.700594 3.564248 4.138257 4.516964 1.089392 4.053944 2.839574 3.050077 5.553264 2.732724 6.473752 6.285701 7.826575 7.667873 4.098492 8.329764 4.095891 4.499754 4.897390 4.942950 5.442796 1.767098 0.000000 6.533371 4.232693 3.773271 3.734537 5.602565 2.917445 3.439972 2.176839 3.778547 2.830271 3.056815 1.092987 4.890024 3.058854 2.140942 4.990489 2.631748 3.406255 4.020331 4.568637 4.934830 4.791946 3.048072 4.643603 4.344306 2.477730 3.633603 2.435887 3.977548 0.000000 6.508035 3.792566 2.754342 2.395988 4.156216 2.897871 4.097582 2.174488 4.516695 3.515831 2.781227 1.090720 5.386967 4.221794 2.126014 3.833815 3.295641 2.728654 4.478442 4.073394 3.403661 4.768300 2.464527 5.082866 5.361249 3.634092 4.088482 2.486119 3.860602 1.756009 0.000000 11.048171 3.133776 4.155959 5.385621 5.840824 2.897478 2.189659 4.361162 3.512183 4.603200 2.989614 5.306580 1.094759 2.767042 6.688488 4.523213 7.391302 7.522184 8.710934 8.821027 6.245230 9.334351 4.966151 3.705043 3.932321 5.070090 5.484891 3.560025 2.261685 5.126436 5.511981 0.000000 10.619096 2.521412 4.633531 5.929378 6.075102 2.848450 2.187374 4.078839 2.790136 4.060355 3.664154 5.404970 1.091156 3.469519 6.580114 4.757941 7.334879 7.216076 8.524552 8.419225 6.651682 8.993535 4.420699 2.466627 3.305117 4.801024 4.668781 4.449524 3.304867 5.497855 5.746314 1.769270 0.000000 10.899911 3.861057 5.496348 6.668404 7.263012 3.532864 2.158883 4.618157 2.821173 4.246584 4.199442 5.710178 1.094344 2.704460 6.877593 5.942256 7.342898 7.785197 8.565439 8.949076 7.610315 9.280836 5.285261 2.996591 2.788701 4.628464 5.015362 4.626387 3.778171 5.474281 6.217404 1.763495 1.767672 0.000000 9.539989 4.619885 5.460860 6.243589 7.545132 3.515658 2.163658 4.044528 2.758786 3.535525 3.997141 4.554709 2.741536 1.093714 5.600248 6.384256 5.709846 6.804630 6.956070 7.886420 7.438942 7.933052 5.050147 3.675796 2.479080 3.301765 4.509905 3.818753 3.974164 3.922218 5.234663 3.130619 3.735643 2.490148 0.000000 8.137628 4.196401 4.470926 4.965844 6.571913 2.801601 2.210385 2.886967 2.802474 2.764089 3.145103 2.946877 3.475699 1.091280 4.011594 5.594081 4.175594 5.283612 5.506630 6.394275 6.220577 6.467965 3.978541 3.851786 2.985012 2.343709 3.821120 2.674726 3.561860 2.184085 3.638300 3.773272 4.351085 3.731078 1.761851 0.000000 9.770439 4.096790 4.146510 4.884368 6.243462 2.921968 2.195209 3.808182 3.494709 4.005825 2.711006 4.079093 2.725192 1.093530 5.417179 5.140878 5.806103 6.571351 7.175735 7.811918 6.082223 8.054455 4.792351 4.323388 3.727747 3.923224 5.089726 2.397374 2.559036 3.428255 4.417114 2.540681 3.755807 3.008312 1.761394 1.767423 0.000000 8.742426 0.964588 3.613361 4.706471 4.705857 1.987315 2.673328 2.559562 2.694515 3.029408 3.208997 4.021856 3.032784 4.147115 4.946272 3.631929 5.974980 5.194290 7.017849 6.357304 5.235726 7.165017 2.314676 2.197039 3.721870 4.063973 3.308759 4.094406 3.542291 4.595660 4.260855 3.604446 2.523164 3.924772 4.812725 4.504862 4.628462 0.000000 10.480794 2.512112 2.143807 3.255492 2.163050 3.331164 4.493968 4.398576 5.430619 5.619948 2.874121 5.112398 4.450365 5.472104 6.340283 1.075465 7.597712 6.478344 8.758570 7.794997 3.223835 8.825784 4.194310 5.275019 6.429539 6.405805 6.160819 3.852686 2.804791 5.595781 4.618886 4.117355 4.166544 5.527445 6.388317 5.871844 5.268839 3.287295 0.000000 4.875059 6.114999 6.078034 5.894640 7.725607 4.908722 5.081487 3.696922 4.757870 3.496963 5.404619 2.748521 6.597790 4.591288 2.152222 7.221136 1.084601 3.388145 2.141584 3.871764 6.972760 3.376357 4.344281 5.636850 4.959689 2.636799 3.819664 4.817204 6.299601 2.398296 3.591557 7.069235 7.177427 6.934131 5.037954 3.547277 5.233701 6.180747 7.805192 0.000000 4.874083 4.723037 4.537700 4.188098 5.072786 4.416162 5.647066 3.156118 5.423653 4.107408 4.889869 2.723673 6.923533 6.179986 2.154830 5.070553 3.388043 1.085311 3.871220 2.139615 4.538575 3.376707 2.560878 5.647845 6.293967 4.434967 3.975060 4.947328 5.947203 3.754764 2.604357 7.309839 6.957151 7.747001 7.060255 5.594529 6.655492 4.754098 5.721377 4.290964 0.000000 2.872339 7.993087 8.085851 7.744668 9.420680 6.998728 7.262997 5.553534 6.606260 5.208939 7.632007 4.697448 8.776287 6.959305 3.416311 9.105840 2.158462 3.868966 1.083018 3.405521 8.619014 2.152213 5.843142 7.297056 6.740312 4.492640 5.032693 7.133893 8.598427 4.705669 5.399905 9.360657 9.214933 9.086929 7.309812 5.956654 7.677994 7.882309 9.717843 2.471565 4.954221 0.000000 2.872537 6.983650 6.999408 6.537190 7.398042 6.661382 7.669461 5.208219 7.101269 5.637423 7.275227 4.682485 9.023534 8.097064 3.417885 7.511837 3.870283 2.156883 3.405014 1.083083 6.797834 2.154235 4.669585 7.305319 7.776095 5.737484 5.151879 7.221769 8.342477 5.522471 4.798634 9.543261 9.043599 9.721866 8.827785 7.363404 8.710379 6.819083 8.135847 4.954822 2.470344 4.297792 0.000000 9.196306 5.493643 3.168706 2.120017 2.162847 5.438382 6.917054 5.525349 7.721085 7.077753 4.528552 5.026566 7.618843 7.265257 5.752641 3.210869 6.983167 5.563917 7.886682 6.647770 1.077548 7.724129 5.277742 7.959435 8.718138 7.465592 7.546777 4.619017 5.124365 5.551262 3.955098 7.302254 7.719221 8.657432 8.358617 7.038853 6.992550 6.209106 4.223323 7.406942 4.797498 8.861917 6.828227 0.000000 10.518834 4.613753 3.113843 3.169051 1.015359 5.208544 6.645002 5.744809 7.461373 7.211603 4.518793 5.942426 6.904370 7.428423 6.873727 2.099575 8.232441 6.635282 9.213358 7.801974 2.136626 9.006479 5.302614 7.375464 8.520260 7.905295 7.614871 5.149502 4.772155 6.580758 5.085318 6.560590 6.684764 7.994553 8.458783 7.545482 7.179659 5.279010 2.579223 8.650440 5.689024 10.245492 7.900923 2.582197 0.000000 C17H23ClN3O(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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s5;/rC:6.2522,.2947,-.4075;-2.6286,-.2989,-1.5101;-2.7144,1.6226,.4093;-1.9514,2.5383,1.0801;-3.1052,3.5028,-.5151;-2.0265,-.7066,-.2634;-2.3332,-2.2256,.012;-.4631,-.6135,-.3928;-1.263,-2.9003,-.8733;.0101,-2.0732,-.6525;-2.7074,.1961,.7778;.2992,.0484,.7766;-3.7535,-2.6393,-.3845;-2.1048,-2.5939,1.4919;1.7856,.1159,.5079;-3.4145,2.2019,-.5514;2.6862,-.7312,1.16;2.2926,1.0237,-.4305;4.0539,-.6846,.8889;3.6536,1.0874,-.7177;-2.2044,3.6769,.4969;4.52,.2254,-.0518;-.2737,-.0011,-1.2785;-1.5749,-2.8612,-1.9235;-1.1349,-3.9559,-.621;.5483,-2.4468,.222;.7018,-2.1337,-1.4947;-2.2283,.1373,1.7498;-3.7507,-.0989,.8843;.1207,-.5059,1.7015;-.0693,1.0627,.9353;-4.5112,-2.1196,.2109;-3.9565,-2.4411,-1.4382;-3.8826,-3.7122,-.2119;-2.1835,-3.6785,1.6082;-1.1216,-2.2953,1.8594;-2.8597,-2.142,2.1414;-2.2275,-.7871,-2.2389;-4.0994,1.7175,-1.2243;2.3209,-1.4405,1.8947;1.6152,1.6961,-.9472;4.7411,-1.3459,1.4022;4.0331,1.7959,-1.4437;-1.7741,4.6275,.766;-3.4803,4.2195,-1.1288; 0.3885556 0.1407496 0.1132249 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= 630 RedAO= T EigKep= 1.28D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 9.29D-07 NBFU= 628 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= 644 642 643 644 644 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.51606732222 -1361.51606732 1 1.356329737102e+03 -7.127697209140e+03 2.429807044567e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414714807 LenY= 1414289051 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. PT969.100S Fri Nov 1 06:51:53 2024 -101.56130 -19.14191 -14.46197 -14.43860 -14.39850 -10.31339 -10.29258 -10.25326 -10.24361 -10.24256 -10.19430 -10.19271 -10.19258 -10.19182 -10.18754 -10.18686 -10.18579 -10.17739 -10.16710 -10.16648 -10.16266 -10.15939 -9.47585 -7.24025 -7.23078 -7.23047 -1.15642 -1.04817 -0.99890 -0.91442 -0.90020 -0.86148 -0.84782 -0.79643 -0.79441 -0.76602 -0.75474 -0.72223 -0.70925 -0.69106 -0.68975 -0.66188 -0.64448 -0.63147 -0.62839 -0.59904 -0.58093 -0.56892 -0.54428 -0.53550 -0.52268 -0.51448 -0.51078 -0.49911 -0.48577 -0.48377 -0.46737 -0.46476 -0.44947 -0.44063 -0.43837 -0.42771 -0.42207 -0.42060 -0.41581 -0.40408 -0.39706 -0.38750 -0.38389 -0.37972 -0.37343 -0.36896 -0.36103 -0.35860 -0.34965 -0.34281 -0.33548 -0.33122 -0.32523 -0.32486 -0.32087 -0.31752 -0.28771 -0.27352 -0.25106 -0.05994 -0.03627 -0.03186 -0.02762 -0.01071 -0.00031 0.00183 0.00441 0.00756 0.01662 0.01986 0.02423 0.02636 0.03105 0.03817 0.03923 0.04321 0.04400 0.04969 0.05445 0.05674 0.06035 0.06315 0.06690 0.06883 0.07028 0.07752 0.07949 0.08591 0.08851 0.09107 0.09584 0.09934 0.10143 0.10443 0.10652 0.10748 0.11120 0.11819 0.11916 0.12250 0.12558 0.12745 0.12871 0.13057 0.13614 0.13918 0.14048 0.14422 0.14942 0.14977 0.15243 0.15735 0.16196 0.16352 0.16516 0.16602 0.16960 0.17081 0.17372 0.17642 0.17970 0.18360 0.18459 0.18856 0.18896 0.19252 0.19604 0.19721 0.19923 0.20005 0.20470 0.20646 0.21140 0.21327 0.21405 0.21652 0.22061 0.22217 0.22584 0.22821 0.23075 0.23328 0.23424 0.23473 0.23765 0.24282 0.24502 0.24749 0.25127 0.25236 0.25873 0.26341 0.26580 0.26920 0.27250 0.27389 0.27540 0.27642 0.28536 0.28783 0.29298 0.29594 0.29839 0.30135 0.30269 0.30637 0.30766 0.30976 0.31401 0.31782 0.32335 0.32769 0.32871 0.33331 0.33589 0.34052 0.34737 0.35225 0.35280 0.36084 0.36694 0.37223 0.37422 0.38120 0.38513 0.38897 0.40100 0.40413 0.40731 0.41016 0.41407 0.42635 0.43603 0.43839 0.45122 0.45501 0.45743 0.45824 0.46954 0.47856 0.48030 0.49840 0.50229 0.51712 0.52302 0.52666 0.53078 0.53829 0.55142 0.55230 0.55546 0.55729 0.56164 0.56745 0.57971 0.58527 0.58919 0.59195 0.59384 0.59529 0.60253 0.61320 0.61939 0.62304 0.62656 0.62802 0.63747 0.64229 0.64718 0.65185 0.66199 0.66301 0.66869 0.67429 0.67622 0.67963 0.68156 0.68358 0.68542 0.69731 0.70532 0.70674 0.71526 0.71569 0.71744 0.72277 0.72491 0.72914 0.73275 0.74379 0.74508 0.75501 0.75807 0.76221 0.77183 0.77290 0.77999 0.78784 0.79264 0.79462 0.80201 0.80504 0.81535 0.81913 0.82936 0.83572 0.84302 0.84662 0.85041 0.85609 0.85696 0.86327 0.86500 0.86889 0.87779 0.88982 0.89823 0.90481 0.91045 0.91438 0.91573 0.92157 0.93611 0.93870 0.94434 0.95793 0.95976 0.96684 0.98118 1.00000 1.00403 1.00994 1.01245 1.03626 1.04107 1.05660 1.06485 1.07624 1.08087 1.09572 1.09751 1.10780 1.11269 1.11999 1.12499 1.13744 1.15572 1.16110 1.17722 1.17960 1.18622 1.19969 1.21687 1.22216 1.23823 1.24259 1.26032 1.28084 1.28807 1.29130 1.29474 1.31057 1.31204 1.33364 1.34916 1.37161 1.38379 1.39157 1.39366 1.41030 1.41374 1.43961 1.46005 1.47065 1.48439 1.49343 1.49810 1.50386 1.50667 1.51086 1.52412 1.54231 1.54458 1.54799 1.55460 1.56406 1.56952 1.57437 1.57866 1.59061 1.59359 1.60450 1.60576 1.61337 1.61634 1.61804 1.62583 1.62742 1.64242 1.64591 1.65234 1.65401 1.65870 1.66889 1.68448 1.69028 1.69235 1.69887 1.70643 1.71322 1.71928 1.72637 1.73193 1.75011 1.75268 1.75605 1.75720 1.77048 1.77660 1.79005 1.79358 1.80351 1.80640 1.81227 1.82312 1.82771 1.83850 1.84539 1.85896 1.86962 1.88085 1.88806 1.90031 1.90766 1.92395 1.92805 1.93237 1.93945 1.94690 1.95347 1.96788 1.97724 1.98121 1.98340 1.99426 2.00954 2.02273 2.02831 2.04623 2.05377 2.06142 2.07811 2.08349 2.09296 2.10634 2.11069 2.13197 2.13866 2.16027 2.16294 2.17157 2.18496 2.20085 2.20873 2.21803 2.22643 2.23125 2.24061 2.25288 2.25930 2.26476 2.27371 2.28525 2.30652 2.31216 2.32467 2.34132 2.34538 2.36232 2.37181 2.38091 2.40085 2.40426 2.41170 2.42472 2.43919 2.44665 2.45085 2.47567 2.47938 2.49317 2.50339 2.51505 2.51801 2.52838 2.53654 2.54457 2.55166 2.56029 2.57954 2.58974 2.59450 2.60151 2.61355 2.61923 2.63025 2.63595 2.63659 2.65682 2.66206 2.66717 2.68106 2.68753 2.69273 2.70414 2.70742 2.71747 2.72606 2.73783 2.74410 2.75434 2.76407 2.76579 2.77155 2.77987 2.78560 2.80157 2.81769 2.82205 2.82517 2.84596 2.85310 2.86101 2.86901 2.88260 2.88801 2.89804 2.90132 2.91318 2.91943 2.92620 2.93071 2.93977 2.94048 2.95933 2.99112 2.99541 3.02569 3.03747 3.05355 3.08804 3.09230 3.10355 3.11425 3.13251 3.13682 3.14484 3.17840 3.18998 3.19985 3.22379 3.22753 3.26560 3.27727 3.30046 3.35393 3.36770 3.38693 3.40916 3.42848 3.46102 3.47403 3.49681 3.51587 3.55854 3.60138 3.64178 3.65221 3.67397 3.68352 3.71427 3.78665 3.79725 3.80247 3.81133 3.82601 3.83413 3.83746 3.84425 3.86807 3.87714 3.89100 3.91533 3.98227 3.99187 4.05111 4.09119 4.12331 4.14836 4.15193 4.16312 4.23060 4.29072 4.33995 4.34494 4.37692 4.45883 4.55175 4.74466 4.83487 4.88045 5.00264 5.19836 5.44431 5.47658 5.67522 9.77209 23.56515 23.75937 23.79051 23.87148 23.87384 23.89783 23.90303 23.91992 23.95025 23.95711 23.96724 23.98294 24.00968 24.01648 24.06837 24.09083 24.17088 25.82718 26.10869 26.58761 35.44918 35.49588 35.62101 49.99136 215.76372 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 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.340478 -0.278361 0.125490 -0.016233 -0.188882 0.729542 0.174857 -0.015201 -0.504856 -0.653943 -0.797177 -0.626068 -0.395787 -0.748356 0.703581 0.236093 -0.314572 -0.730696 -0.536786 -0.706935 0.040817 0.664385 0.173194 0.160658 0.174718 0.179891 0.167422 0.230528 0.250151 0.162485 0.190543 0.155178 0.165437 0.160382 0.167619 0.165695 0.161127 0.294349 0.235128 0.153721 0.161292 0.176856 0.177668 0.219448 0.415117 1.00000 -16.9049 9.4588 -1.9996 19.4742 -111.4824 -80.6961 -129.7233 -36.6036 8.9618 -12.0408 -4.1818 26.6045 -22.4227 -36.6036 8.9618 -12.0408 -311.9643 228.7387 -26.8768 -158.7941 114.6792 -16.5347 -24.5671 5.3146 -31.9327 15.5201 -8693.7671 -1981.2051 -715.7348 -573.8073 165.8457 -643.4380 -112.1956 54.8797 -20.6330 -1443.6322 -1478.0932 -577.6974 -190.5674 120.5341 -51.3889 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 APULGAR 2024-11-01T00:00:00.000 0 Wavefunction metconazole_trans CONF13 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.5160673 RMSD=6.201e-09 Dipole=3.0219242,6.7449471,2.0188404 Quadrupole=-20.9839015,34.0518884,-13.0679869,-4.1502933,-1.0036329,17.3491006 PG=C01 [X(C17H23Cl1N3O1)] 0 -5.1057403183 -3.4155040258 -0.6229000915 0 2.2133645818 1.103410675 1.9162180841 0 1.3606979048 2.9465860878 0.110964512 0 0.2850759861 3.3287139905 -0.6425899324 0 0.4571610098 4.5688631929 1.1569841261 0 2.1134453336 0.5862492639 0.5725386099 0 3.2875664633 -0.4245791498 0.2953577964 0 0.7954695436 -0.2598363909 0.4438808695 0 2.7327242861 -1.7005472102 0.9647561033 0 1.2517486701 -1.7426633694 0.5667004178 0 2.2400889806 1.8407671724 -0.3066700238 0 -0.0735375404 -0.017938604 -0.8102931063 0 4.6219576686 0.0132724229 0.9064703765 0 3.4890367519 -0.6637905151 -1.2147146193 0 -1.3306094983 -0.8580449436 -0.789834569 0 1.4694126272 3.6953099643 1.1955114418 0 -1.4756632983 -1.977893259 -1.6136652492 0 -2.377542016 -0.5402885943 0.0845967656 0 -2.6257655154 -2.7664749123 -1.5719093001 0 -3.5342283547 -1.3131343069 0.1438745991 0 -0.2516398304 4.3175366977 0.0166546151 0 -3.6416186904 -2.4234936935 -0.6883946372 0 0.182692066 0.0104872448 1.3080463076 0 2.8408422472 -1.6231017361 2.0528793834 0 3.2830001563 -2.5926708291 0.6554058749 0 1.1409776543 -2.2430383297 -0.3984359428 0 0.6407191777 -2.2994276352 1.2793840553 0 2.0012686678 1.6406390322 -1.3462213928 0 3.259594731 2.220367061 -0.249331719 0 0.5005323918 -0.2426945501 -1.7128172986 0 -0.3613399163 1.0325663657 -0.8675630279 0 4.9864387533 0.9464254622 0.4650220083 0 4.5487159851 0.1553596872 1.9858536317 0 5.3789207705 -0.7541685251 0.7177121635 0 4.2063726285 -1.4770974935 -1.3567370371 0 2.5685369589 -0.9450656205 -1.7289678668 0 3.8974054327 0.2201045594 -1.7124825294 0 2.1000518376 0.3847606057 2.5495677551 0 2.2273730244 3.6151950297 1.9542622248 0 -0.6820641367 -2.2437933565 -2.3034893933 0 -2.2922431726 0.3270736002 0.7313640075 0 -2.7257907865 -3.6309691659 -2.2165577297 0 -4.3377205779 -1.0550523707 0.8227434016 0 -1.127202589 4.8687428764 -0.2844637459 0 0.2640405364 5.2846271799 1.8507703487 Gaussian 16 1-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H23ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s5;/rC:-5.1057,-3.4155,-.6229;2.2134,1.1034,1.9162;1.3607,2.9466,.111;.2851,3.3287,-.6426;.4572,4.5689,1.157;2.1134,.5862,.5725;3.2876,-.4246,.2954;.7955,-.2598,.4439;2.7327,-1.7005,.9648;1.2517,-1.7427,.5667;2.2401,1.8408,-.3067;-.0735,-.0179,-.8103;4.622,.0133,.9065;3.489,-.6638,-1.2147;-1.3306,-.858,-.7898;1.4694,3.6953,1.1955;-1.4757,-1.9779,-1.6137;-2.3775,-.5403,.0846;-2.6258,-2.7665,-1.5719;-3.5342,-1.3131,.1439;-.2516,4.3175,.0167;-3.6416,-2.4235,-.6884;.1827,.0105,1.308;2.8408,-1.6231,2.0529;3.283,-2.5927,.6554;1.141,-2.243,-.3984;.6407,-2.2994,1.2794;2.0013,1.6406,-1.3462;3.2596,2.2204,-.2493;.5005,-.2427,-1.7128;-.3613,1.0326,-.8676;4.9864,.9464,.465;4.5487,.1554,1.9859;5.3789,-.7542,.7177;4.2064,-1.4771,-1.3567;2.5685,-.9451,-1.729;3.8974,.2201,-1.7125;2.1001,.3848,2.5496;2.2274,3.6152,1.9543;-.6821,-2.2438,-2.3035;-2.2922,.3271,.7314;-2.7258,-3.631,-2.2166;-4.3377,-1.0551,.8227;-1.1272,4.8687,-.2845;.264,5.2846,1.8508; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum metconazole_trans CONF13 octanol 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 652 A 630 A 630 993 652 85 85 1980.1052531708 45 45 45 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=131 Grimme-D3 -0.0555230931 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.968668 0.000000 9.101075 2.717219 0.000000 8.633989 3.900996 1.367782 0.000000 9.892622 3.958541 2.131272 2.192271 0.000000 8.340248 1.443231 2.520093 3.512917 4.352708 0.000000 8.957479 2.473025 3.887361 4.897132 5.804142 1.573901 0.000000 6.776469 2.456959 3.272837 3.783994 4.892781 1.571456 2.501949 0.000000 8.179441 3.006193 4.920088 5.819623 6.672379 2.401412 1.544033 2.469801 0.000000 6.680660 3.293333 4.712603 5.302425 6.388675 2.483222 2.440395 1.556294 1.534116 0.000000 9.038230 2.342144 1.473290 2.479698 3.572621 1.537160 2.567380 2.657591 3.794749 3.818451 0.000000 6.074671 3.731114 3.419672 3.369987 5.019021 2.657096 3.561578 1.544875 3.722509 2.574329 3.010198 0.000000 10.427060 2.830073 4.457911 5.674529 6.177515 2.594696 1.531591 3.864012 2.551427 3.815372 3.238016 4.999593 0.000000 9.043913 3.814850 4.395688 5.150998 6.495990 2.578590 1.542119 3.188953 2.529222 3.056610 2.942316 3.643160 2.498269 0.000000 4.562902 4.871322 4.746556 4.490108 6.036353 3.975369 4.763726 2.529846 4.505450 3.048165 4.501880 1.512094 6.250576 4.842236 0.000000 9.854082 2.791205 1.322365 2.217129 1.337622 3.235604 4.592325 4.081952 5.546574 5.478534 2.507951 4.493569 4.855871 5.374926 5.702172 0.000000 4.028126 5.963509 5.938837 5.674793 7.366975 4.923009 5.361484 3.513298 4.943248 3.499729 5.486093 2.540233 6.891793 5.151143 1.397783 6.982133 0.000000 4.026224 5.208935 5.112086 4.752633 5.940454 4.655764 5.670208 3.205580 5.313728 3.853554 5.210089 2.526285 7.069293 6.010009 1.400595 5.828678 2.400872 0.000000 2.733520 7.110572 7.166800 6.818208 8.411806 6.188662 6.628624 4.695902 6.023644 4.544993 6.819388 3.827320 8.148549 6.476085 2.435400 8.135341 1.395113 2.785953 0.000000 2.734511 6.481953 6.488960 6.062373 7.180214 5.973912 6.881087 4.466064 6.332348 4.823780 6.594909 3.816327 8.298450 7.182873 2.436156 7.157295 2.787210 1.392382 2.425164 0.000000 9.152663 4.473834 2.118498 1.304008 1.365985 4.452543 5.923793 4.715008 6.784000 6.268074 3.528121 4.417229 6.562805 6.350004 5.348013 2.176899 6.617297 5.303069 7.638274 6.518898 0.000000 1.769753 7.314635 7.382405 6.964835 8.312549 6.615835 7.278532 5.064703 6.624787 5.097434 7.274897 4.304969 8.761742 7.363411 2.793149 8.192161 2.397092 2.396219 1.389313 1.391798 7.578294 0.000000 6.590409 2.384950 3.382511 3.850467 4.569129 2.144827 3.294703 1.093322 3.090008 2.183120 3.192196 2.133969 4.457393 4.213180 2.728651 3.904642 3.903870 2.890498 4.888057 4.113729 4.517412 4.953321 0.000000 8.574420 2.801120 5.181111 6.190151 6.695147 2.757127 2.173684 2.937842 1.096221 2.179046 4.234001 4.389523 2.676630 3.466642 5.105619 5.558903 5.674649 5.681387 6.658092 6.661975 7.000060 7.083609 3.207671 0.000000 8.525379 4.049048 5.888551 6.762776 7.715213 3.388253 2.197789 3.416821 1.092880 2.203716 4.654957 4.477038 2.940541 2.694509 5.136442 6.566545 5.307684 6.048126 6.317013 6.955105 7.787981 7.055832 4.100522 1.757413 0.000000 6.359760 4.207892 5.219192 5.642393 7.020608 3.145370 2.897583 2.182192 2.164774 1.092764 4.230122 2.568218 4.348671 2.945117 2.860095 6.157314 2.897222 3.938611 3.979872 4.797538 6.719585 4.794775 2.984756 3.046770 2.412693 0.000000 6.155169 3.802378 5.422567 5.957889 6.871833 3.315974 3.389567 2.209513 2.198666 1.091449 4.713254 3.175233 4.619297 4.124167 3.200842 6.052326 3.598916 3.692152 4.360955 4.437606 6.795219 4.714442 2.355062 2.428220 2.730749 1.751719 0.000000 8.751991 3.313172 2.058936 2.507990 4.150277 2.192250 2.935042 2.875800 4.127853 3.958255 1.085244 2.709782 3.819811 2.746114 4.201714 3.311336 5.025371 5.096829 6.393984 6.448790 3.754838 6.985133 3.606903 4.786520 4.854921 4.089174 4.926360 0.000000 10.093633 2.651753 2.064707 3.198569 3.917498 2.158581 2.700594 3.564248 4.138257 4.516964 1.089392 4.053944 2.839574 3.050077 5.553264 2.732724 6.473752 6.285701 7.826575 7.667873 4.098492 8.329764 4.095891 4.499754 4.897390 4.942950 5.442796 1.767098 0.000000 6.533371 4.232693 3.773271 3.734537 5.602565 2.917445 3.439972 2.176839 3.778547 2.830271 3.056815 1.092987 4.890024 3.058854 2.140942 4.990489 2.631748 3.406255 4.020331 4.568637 4.934830 4.791946 3.048072 4.643603 4.344306 2.477730 3.633603 2.435887 3.977548 0.000000 6.508035 3.792566 2.754342 2.395988 4.156216 2.897871 4.097582 2.174488 4.516695 3.515831 2.781227 1.090720 5.386967 4.221794 2.126014 3.833815 3.295641 2.728654 4.478442 4.073394 3.403661 4.768300 2.464527 5.082866 5.361249 3.634092 4.088482 2.486119 3.860602 1.756009 0.000000 11.048171 3.133776 4.155959 5.385621 5.840824 2.897478 2.189659 4.361162 3.512183 4.603200 2.989614 5.306580 1.094759 2.767042 6.688488 4.523213 7.391302 7.522184 8.710934 8.821027 6.245230 9.334351 4.966151 3.705043 3.932321 5.070090 5.484891 3.560025 2.261685 5.126436 5.511981 0.000000 10.619096 2.521412 4.633531 5.929378 6.075102 2.848450 2.187374 4.078839 2.790136 4.060355 3.664154 5.404970 1.091156 3.469519 6.580114 4.757941 7.334879 7.216076 8.524552 8.419225 6.651682 8.993535 4.420699 2.466627 3.305117 4.801024 4.668781 4.449524 3.304867 5.497855 5.746314 1.769270 0.000000 10.899911 3.861057 5.496348 6.668404 7.263012 3.532864 2.158883 4.618157 2.821173 4.246584 4.199442 5.710178 1.094344 2.704460 6.877593 5.942256 7.342898 7.785197 8.565439 8.949076 7.610315 9.280836 5.285261 2.996591 2.788701 4.628464 5.015362 4.626387 3.778171 5.474281 6.217404 1.763495 1.767672 0.000000 9.539989 4.619885 5.460860 6.243589 7.545132 3.515658 2.163658 4.044528 2.758786 3.535525 3.997141 4.554709 2.741536 1.093714 5.600248 6.384256 5.709846 6.804630 6.956070 7.886420 7.438942 7.933052 5.050147 3.675796 2.479080 3.301765 4.509905 3.818753 3.974164 3.922218 5.234663 3.130619 3.735643 2.490148 0.000000 8.137628 4.196401 4.470926 4.965844 6.571913 2.801601 2.210385 2.886967 2.802474 2.764089 3.145103 2.946877 3.475699 1.091280 4.011594 5.594081 4.175594 5.283612 5.506630 6.394275 6.220577 6.467965 3.978541 3.851786 2.985012 2.343709 3.821120 2.674726 3.561860 2.184085 3.638300 3.773272 4.351085 3.731078 1.761851 0.000000 9.770439 4.096790 4.146510 4.884368 6.243462 2.921968 2.195209 3.808182 3.494709 4.005825 2.711006 4.079093 2.725192 1.093530 5.417179 5.140878 5.806103 6.571351 7.175735 7.811918 6.082223 8.054455 4.792351 4.323388 3.727747 3.923224 5.089726 2.397374 2.559036 3.428255 4.417114 2.540681 3.755807 3.008312 1.761394 1.767423 0.000000 8.742426 0.964588 3.613361 4.706471 4.705857 1.987315 2.673328 2.559562 2.694515 3.029408 3.208997 4.021856 3.032784 4.147115 4.946272 3.631929 5.974980 5.194290 7.017849 6.357304 5.235726 7.165017 2.314676 2.197039 3.721870 4.063973 3.308759 4.094406 3.542291 4.595660 4.260855 3.604446 2.523164 3.924772 4.812725 4.504862 4.628462 0.000000 10.480794 2.512112 2.143807 3.255492 2.163050 3.331164 4.493968 4.398576 5.430619 5.619948 2.874121 5.112398 4.450365 5.472104 6.340283 1.075465 7.597712 6.478344 8.758570 7.794997 3.223835 8.825784 4.194310 5.275019 6.429539 6.405805 6.160819 3.852686 2.804791 5.595781 4.618886 4.117355 4.166544 5.527445 6.388317 5.871844 5.268839 3.287295 0.000000 4.875059 6.114999 6.078034 5.894640 7.725607 4.908722 5.081487 3.696922 4.757870 3.496963 5.404619 2.748521 6.597790 4.591288 2.152222 7.221136 1.084601 3.388145 2.141584 3.871764 6.972760 3.376357 4.344281 5.636850 4.959689 2.636799 3.819664 4.817204 6.299601 2.398296 3.591557 7.069235 7.177427 6.934131 5.037954 3.547277 5.233701 6.180747 7.805192 0.000000 4.874083 4.723037 4.537700 4.188098 5.072786 4.416162 5.647066 3.156118 5.423653 4.107408 4.889869 2.723673 6.923533 6.179986 2.154830 5.070553 3.388043 1.085311 3.871220 2.139615 4.538575 3.376707 2.560878 5.647845 6.293967 4.434967 3.975060 4.947328 5.947203 3.754764 2.604357 7.309839 6.957151 7.747001 7.060255 5.594529 6.655492 4.754098 5.721377 4.290964 0.000000 2.872339 7.993087 8.085851 7.744668 9.420680 6.998728 7.262997 5.553534 6.606260 5.208939 7.632007 4.697448 8.776287 6.959305 3.416311 9.105840 2.158462 3.868966 1.083018 3.405521 8.619014 2.152213 5.843142 7.297056 6.740312 4.492640 5.032693 7.133893 8.598427 4.705669 5.399905 9.360657 9.214933 9.086929 7.309812 5.956654 7.677994 7.882309 9.717843 2.471565 4.954221 0.000000 2.872537 6.983650 6.999408 6.537190 7.398042 6.661382 7.669461 5.208219 7.101269 5.637423 7.275227 4.682485 9.023534 8.097064 3.417885 7.511837 3.870283 2.156883 3.405014 1.083083 6.797834 2.154235 4.669585 7.305319 7.776095 5.737484 5.151879 7.221769 8.342477 5.522471 4.798634 9.543261 9.043599 9.721866 8.827785 7.363404 8.710379 6.819083 8.135847 4.954822 2.470344 4.297792 0.000000 9.196306 5.493643 3.168706 2.120017 2.162847 5.438382 6.917054 5.525349 7.721085 7.077753 4.528552 5.026566 7.618843 7.265257 5.752641 3.210869 6.983167 5.563917 7.886682 6.647770 1.077548 7.724129 5.277742 7.959435 8.718138 7.465592 7.546777 4.619017 5.124365 5.551262 3.955098 7.302254 7.719221 8.657432 8.358617 7.038853 6.992550 6.209106 4.223323 7.406942 4.797498 8.861917 6.828227 0.000000 10.518834 4.613753 3.113843 3.169051 1.015359 5.208544 6.645002 5.744809 7.461373 7.211603 4.518793 5.942426 6.904370 7.428423 6.873727 2.099575 8.232441 6.635282 9.213358 7.801974 2.136626 9.006479 5.302614 7.375464 8.520260 7.905295 7.614871 5.149502 4.772155 6.580758 5.085318 6.560590 6.684764 7.994553 8.458783 7.545482 7.179659 5.279010 2.579223 8.650440 5.689024 10.245492 7.900923 2.582197 0.000000 C17H23ClN3O(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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s5;/rC:6.2522,.2947,-.4075;-2.6286,-.2989,-1.5101;-2.7144,1.6226,.4093;-1.9514,2.5383,1.0801;-3.1052,3.5028,-.5151;-2.0265,-.7066,-.2634;-2.3332,-2.2256,.012;-.4631,-.6135,-.3928;-1.263,-2.9003,-.8733;.0101,-2.0732,-.6525;-2.7074,.1961,.7778;.2992,.0484,.7766;-3.7535,-2.6393,-.3845;-2.1048,-2.5939,1.4919;1.7856,.1159,.5079;-3.4145,2.2019,-.5514;2.6862,-.7312,1.16;2.2926,1.0237,-.4305;4.0539,-.6846,.8889;3.6536,1.0874,-.7177;-2.2044,3.6769,.4969;4.52,.2254,-.0518;-.2737,-.0011,-1.2785;-1.5749,-2.8612,-1.9235;-1.1349,-3.9559,-.621;.5483,-2.4468,.222;.7018,-2.1337,-1.4947;-2.2283,.1373,1.7498;-3.7507,-.0989,.8843;.1207,-.5059,1.7015;-.0693,1.0627,.9353;-4.5112,-2.1196,.2109;-3.9565,-2.4411,-1.4382;-3.8826,-3.7122,-.2119;-2.1835,-3.6785,1.6082;-1.1216,-2.2953,1.8594;-2.8597,-2.142,2.1414;-2.2275,-.7871,-2.2389;-4.0994,1.7175,-1.2243;2.3209,-1.4405,1.8947;1.6152,1.6961,-.9472;4.7411,-1.3459,1.4022;4.0331,1.7959,-1.4437;-1.7741,4.6275,.766;-3.4803,4.2195,-1.1288; 0.3885556 0.1407496 0.1132249 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= 630 RedAO= T EigKep= 1.28D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 9.29D-07 NBFU= 628 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= 644 642 643 644 644 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.51606732223 -1361.51606732 1 1.356329737102e+03 -7.127697209140e+03 2.429807044567e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414714807 LenY= 1414289051 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. 1 Singlet-A 4.7391 261.62 0.0006 0.000 85 86 0.70302 -1361.34190814 2 Singlet-A 5.0799 244.07 0.0095 0.000 84 88 -0.15013 84 89 -0.30870 85 88 0.56430 85 89 -0.22481 3 Singlet-A 5.3637 231.16 0.0102 0.000 83 86 0.46705 84 86 0.51831 4 Singlet-A 5.3766 230.60 0.0256 0.000 84 86 0.13010 85 87 0.69154 5 Singlet-A 5.3994 229.62 0.0079 0.000 83 86 0.52418 84 86 -0.46214 6 Singlet-A 5.5876 221.89 0.2158 0.000 84 88 0.25423 85 88 0.27043 85 89 0.59105 7 Singlet-A 5.8221 212.95 0.0004 0.000 85 90 -0.38894 85 91 0.42143 85 92 0.33452 85 93 0.15703 8 Singlet-A 6.0059 206.44 0.0028 0.000 84 87 0.69510 9 Singlet-A 6.0683 204.31 0.0040 0.000 85 90 0.43228 85 92 0.20053 85 93 0.50296 10 Singlet-A 6.2012 199.93 0.0004 0.000 83 87 0.70060 PT29909.800S Fri Nov 1 10:14:53 2024 -101.56130 -19.14191 -14.46197 -14.43860 -14.39850 -10.31339 -10.29258 -10.25326 -10.24361 -10.24256 -10.19430 -10.19271 -10.19258 -10.19182 -10.18754 -10.18686 -10.18579 -10.17739 -10.16710 -10.16648 -10.16266 -10.15939 -9.47585 -7.24025 -7.23078 -7.23047 -1.15642 -1.04817 -0.99890 -0.91442 -0.90020 -0.86148 -0.84782 -0.79643 -0.79441 -0.76602 -0.75474 -0.72223 -0.70925 -0.69106 -0.68975 -0.66188 -0.64448 -0.63147 -0.62839 -0.59904 -0.58093 -0.56892 -0.54428 -0.53550 -0.52268 -0.51448 -0.51078 -0.49911 -0.48577 -0.48377 -0.46737 -0.46476 -0.44947 -0.44063 -0.43837 -0.42771 -0.42207 -0.42060 -0.41581 -0.40408 -0.39706 -0.38750 -0.38389 -0.37972 -0.37343 -0.36896 -0.36103 -0.35860 -0.34965 -0.34281 -0.33548 -0.33122 -0.32523 -0.32486 -0.32087 -0.31752 -0.28771 -0.27352 -0.25106 -0.05994 -0.03627 -0.03186 -0.02762 -0.01071 -0.00031 0.00183 0.00441 0.00756 0.01662 0.01986 0.02423 0.02636 0.03105 0.03817 0.03923 0.04321 0.04400 0.04969 0.05445 0.05674 0.06035 0.06315 0.06690 0.06883 0.07028 0.07752 0.07949 0.08591 0.08851 0.09107 0.09584 0.09934 0.10143 0.10443 0.10652 0.10748 0.11120 0.11819 0.11916 0.12250 0.12558 0.12745 0.12871 0.13057 0.13614 0.13918 0.14048 0.14422 0.14942 0.14977 0.15243 0.15735 0.16196 0.16352 0.16516 0.16602 0.16960 0.17081 0.17372 0.17642 0.17970 0.18360 0.18459 0.18856 0.18896 0.19252 0.19604 0.19721 0.19923 0.20005 0.20470 0.20646 0.21140 0.21327 0.21405 0.21652 0.22061 0.22217 0.22584 0.22821 0.23075 0.23328 0.23424 0.23473 0.23765 0.24282 0.24502 0.24749 0.25127 0.25236 0.25873 0.26341 0.26580 0.26920 0.27250 0.27389 0.27540 0.27642 0.28536 0.28783 0.29298 0.29594 0.29839 0.30135 0.30269 0.30637 0.30766 0.30976 0.31401 0.31782 0.32335 0.32769 0.32871 0.33331 0.33589 0.34052 0.34737 0.35225 0.35280 0.36084 0.36694 0.37223 0.37422 0.38120 0.38513 0.38897 0.40100 0.40413 0.40731 0.41016 0.41407 0.42635 0.43603 0.43839 0.45122 0.45501 0.45743 0.45824 0.46954 0.47856 0.48030 0.49840 0.50229 0.51712 0.52302 0.52666 0.53078 0.53829 0.55142 0.55230 0.55546 0.55729 0.56164 0.56745 0.57971 0.58527 0.58919 0.59195 0.59384 0.59529 0.60253 0.61320 0.61939 0.62304 0.62656 0.62802 0.63747 0.64229 0.64718 0.65185 0.66199 0.66301 0.66869 0.67429 0.67622 0.67963 0.68156 0.68358 0.68542 0.69731 0.70532 0.70674 0.71526 0.71569 0.71744 0.72277 0.72491 0.72914 0.73275 0.74379 0.74508 0.75501 0.75807 0.76221 0.77183 0.77290 0.77999 0.78784 0.79264 0.79462 0.80201 0.80504 0.81535 0.81913 0.82936 0.83572 0.84302 0.84662 0.85041 0.85609 0.85696 0.86327 0.86500 0.86889 0.87779 0.88982 0.89823 0.90481 0.91045 0.91438 0.91573 0.92157 0.93611 0.93870 0.94434 0.95793 0.95976 0.96684 0.98118 1.00000 1.00403 1.00994 1.01245 1.03626 1.04107 1.05660 1.06485 1.07624 1.08087 1.09572 1.09751 1.10780 1.11269 1.11999 1.12499 1.13744 1.15572 1.16110 1.17722 1.17960 1.18622 1.19969 1.21687 1.22216 1.23823 1.24259 1.26032 1.28084 1.28807 1.29130 1.29474 1.31057 1.31204 1.33364 1.34916 1.37161 1.38379 1.39157 1.39366 1.41030 1.41374 1.43961 1.46005 1.47065 1.48439 1.49343 1.49810 1.50386 1.50667 1.51086 1.52412 1.54231 1.54458 1.54799 1.55460 1.56406 1.56952 1.57437 1.57866 1.59061 1.59359 1.60450 1.60576 1.61337 1.61634 1.61804 1.62583 1.62742 1.64242 1.64591 1.65234 1.65401 1.65870 1.66889 1.68448 1.69028 1.69235 1.69887 1.70643 1.71322 1.71928 1.72637 1.73193 1.75011 1.75268 1.75605 1.75720 1.77048 1.77660 1.79005 1.79358 1.80351 1.80640 1.81227 1.82312 1.82771 1.83850 1.84539 1.85896 1.86962 1.88085 1.88806 1.90031 1.90766 1.92395 1.92805 1.93237 1.93945 1.94690 1.95347 1.96788 1.97724 1.98121 1.98340 1.99426 2.00954 2.02273 2.02831 2.04623 2.05377 2.06142 2.07811 2.08349 2.09296 2.10634 2.11069 2.13197 2.13866 2.16027 2.16294 2.17157 2.18496 2.20085 2.20873 2.21803 2.22643 2.23125 2.24061 2.25288 2.25930 2.26476 2.27371 2.28525 2.30652 2.31216 2.32467 2.34132 2.34538 2.36232 2.37181 2.38091 2.40085 2.40426 2.41170 2.42472 2.43919 2.44665 2.45085 2.47567 2.47938 2.49317 2.50339 2.51505 2.51801 2.52838 2.53654 2.54457 2.55166 2.56029 2.57954 2.58974 2.59450 2.60151 2.61355 2.61923 2.63025 2.63595 2.63659 2.65682 2.66206 2.66717 2.68106 2.68753 2.69273 2.70414 2.70742 2.71747 2.72606 2.73783 2.74410 2.75434 2.76407 2.76579 2.77155 2.77987 2.78560 2.80157 2.81769 2.82205 2.82517 2.84596 2.85310 2.86101 2.86901 2.88260 2.88801 2.89804 2.90132 2.91318 2.91943 2.92620 2.93071 2.93977 2.94048 2.95933 2.99112 2.99541 3.02569 3.03747 3.05355 3.08804 3.09230 3.10355 3.11425 3.13251 3.13682 3.14484 3.17840 3.18998 3.19985 3.22379 3.22753 3.26560 3.27727 3.30046 3.35393 3.36770 3.38693 3.40916 3.42848 3.46102 3.47403 3.49681 3.51587 3.55854 3.60138 3.64178 3.65221 3.67397 3.68352 3.71427 3.78665 3.79725 3.80247 3.81133 3.82601 3.83413 3.83746 3.84425 3.86807 3.87714 3.89100 3.91533 3.98227 3.99187 4.05111 4.09119 4.12331 4.14836 4.15193 4.16312 4.23060 4.29072 4.33995 4.34494 4.37692 4.45883 4.55175 4.74466 4.83487 4.88045 5.00264 5.19836 5.44431 5.47658 5.67522 9.77209 23.56515 23.75937 23.79051 23.87148 23.87384 23.89783 23.90303 23.91992 23.95025 23.95711 23.96724 23.98294 24.00968 24.01648 24.06837 24.09083 24.17088 25.82718 26.10869 26.58761 35.44918 35.49588 35.62101 49.99136 215.76372 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 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.340478 -0.278361 0.125490 -0.016233 -0.188882 0.729542 0.174857 -0.015201 -0.504856 -0.653943 -0.797177 -0.626068 -0.395787 -0.748356 0.703581 0.236093 -0.314572 -0.730696 -0.536786 -0.706935 0.040817 0.664385 0.173194 0.160658 0.174718 0.179891 0.167422 0.230528 0.250151 0.162485 0.190543 0.155178 0.165437 0.160382 0.167619 0.165695 0.161127 0.294349 0.235128 0.153721 0.161292 0.176856 0.177668 0.219448 0.415117 1.00000 -16.9049 9.4588 -1.9996 19.4742 -111.4824 -80.6961 -129.7233 -36.6036 8.9618 -12.0408 -4.1818 26.6045 -22.4227 -36.6036 8.9618 -12.0408 -311.9643 228.7387 -26.8768 -158.7941 114.6792 -16.5347 -24.5671 5.3146 -31.9327 15.5201 -8693.7671 -1981.2051 -715.7348 -573.8073 165.8457 -643.4380 -112.1956 54.8797 -20.6330 -1443.6322 -1478.0932 -577.6974 -190.5674 120.5341 -51.3889 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 APULGAR 2024-11-01T00:00:00.000 0 Electronic spectrum metconazole_trans CONF13 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.5160673 RMSD=5.688e-09 PG=C01 [X(C17H23Cl1N3O1)] 0 -5.1057403183 -3.4155040258 -0.6229000915 0 2.2133645818 1.103410675 1.9162180841 0 1.3606979048 2.9465860878 0.110964512 0 0.2850759861 3.3287139905 -0.6425899324 0 0.4571610098 4.5688631929 1.1569841261 0 2.1134453336 0.5862492639 0.5725386099 0 3.2875664633 -0.4245791498 0.2953577964 0 0.7954695436 -0.2598363909 0.4438808695 0 2.7327242861 -1.7005472102 0.9647561033 0 1.2517486701 -1.7426633694 0.5667004178 0 2.2400889806 1.8407671724 -0.3066700238 0 -0.0735375404 -0.017938604 -0.8102931063 0 4.6219576686 0.0132724229 0.9064703765 0 3.4890367519 -0.6637905151 -1.2147146193 0 -1.3306094983 -0.8580449436 -0.789834569 0 1.4694126272 3.6953099643 1.1955114418 0 -1.4756632983 -1.977893259 -1.6136652492 0 -2.377542016 -0.5402885943 0.0845967656 0 -2.6257655154 -2.7664749123 -1.5719093001 0 -3.5342283547 -1.3131343069 0.1438745991 0 -0.2516398304 4.3175366977 0.0166546151 0 -3.6416186904 -2.4234936935 -0.6883946372 0 0.182692066 0.0104872448 1.3080463076 0 2.8408422472 -1.6231017361 2.0528793834 0 3.2830001563 -2.5926708291 0.6554058749 0 1.1409776543 -2.2430383297 -0.3984359428 0 0.6407191777 -2.2994276352 1.2793840553 0 2.0012686678 1.6406390322 -1.3462213928 0 3.259594731 2.220367061 -0.249331719 0 0.5005323918 -0.2426945501 -1.7128172986 0 -0.3613399163 1.0325663657 -0.8675630279 0 4.9864387533 0.9464254622 0.4650220083 0 4.5487159851 0.1553596872 1.9858536317 0 5.3789207705 -0.7541685251 0.7177121635 0 4.2063726285 -1.4770974935 -1.3567370371 0 2.5685369589 -0.9450656205 -1.7289678668 0 3.8974054327 0.2201045594 -1.7124825294 0 2.1000518376 0.3847606057 2.5495677551 0 2.2273730244 3.6151950297 1.9542622248 0 -0.6820641367 -2.2437933565 -2.3034893933 0 -2.2922431726 0.3270736002 0.7313640075 0 -2.7257907865 -3.6309691659 -2.2165577297 0 -4.3377205779 -1.0550523707 0.8227434016 0 -1.127202589 4.8687428764 -0.2844637459 0 0.2640405364 5.2846271799 1.8507703487 Gaussian 16 1-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H23ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s5;/rC:-5.1057,-3.4155,-.6229;2.2134,1.1034,1.9162;1.3607,2.9466,.111;.2851,3.3287,-.6426;.4572,4.5689,1.157;2.1134,.5862,.5725;3.2876,-.4246,.2954;.7955,-.2598,.4439;2.7327,-1.7005,.9648;1.2517,-1.7427,.5667;2.2401,1.8408,-.3067;-.0735,-.0179,-.8103;4.622,.0133,.9065;3.489,-.6638,-1.2147;-1.3306,-.858,-.7898;1.4694,3.6953,1.1955;-1.4757,-1.9779,-1.6137;-2.3775,-.5403,.0846;-2.6258,-2.7665,-1.5719;-3.5342,-1.3131,.1439;-.2516,4.3175,.0167;-3.6416,-2.4235,-.6884;.1827,.0105,1.308;2.8408,-1.6231,2.0529;3.283,-2.5927,.6554;1.141,-2.243,-.3984;.6407,-2.2994,1.2794;2.0013,1.6406,-1.3462;3.2596,2.2204,-.2493;.5005,-.2427,-1.7128;-.3613,1.0326,-.8676;4.9864,.9464,.465;4.5487,.1554,1.9859;5.3789,-.7542,.7177;4.2064,-1.4771,-1.3567;2.5685,-.9451,-1.729;3.8974,.2201,-1.7125;2.1001,.3848,2.5496;2.2274,3.6152,1.9543;-.6821,-2.2438,-2.3035;-2.2922,.3271,.7314;-2.7258,-3.631,-2.2166;-4.3377,-1.0551,.8227;-1.1272,4.8687,-.2845;.264,5.2846,1.8508; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point metconazole_trans CONF13 octanol 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1205 A 1073 A 1073 1546 1205 85 85 1980.1052531708 45 45 45 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=131 Grimme-D3 -0.0555230931 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.968668 0.000000 9.101075 2.717219 0.000000 8.633989 3.900996 1.367782 0.000000 9.892622 3.958541 2.131272 2.192271 0.000000 8.340248 1.443231 2.520093 3.512917 4.352708 0.000000 8.957479 2.473025 3.887361 4.897132 5.804142 1.573901 0.000000 6.776469 2.456959 3.272837 3.783994 4.892781 1.571456 2.501949 0.000000 8.179441 3.006193 4.920088 5.819623 6.672379 2.401412 1.544033 2.469801 0.000000 6.680660 3.293333 4.712603 5.302425 6.388675 2.483222 2.440395 1.556294 1.534116 0.000000 9.038230 2.342144 1.473290 2.479698 3.572621 1.537160 2.567380 2.657591 3.794749 3.818451 0.000000 6.074671 3.731114 3.419672 3.369987 5.019021 2.657096 3.561578 1.544875 3.722509 2.574329 3.010198 0.000000 10.427060 2.830073 4.457911 5.674529 6.177515 2.594696 1.531591 3.864012 2.551427 3.815372 3.238016 4.999593 0.000000 9.043913 3.814850 4.395688 5.150998 6.495990 2.578590 1.542119 3.188953 2.529222 3.056610 2.942316 3.643160 2.498269 0.000000 4.562902 4.871322 4.746556 4.490108 6.036353 3.975369 4.763726 2.529846 4.505450 3.048165 4.501880 1.512094 6.250576 4.842236 0.000000 9.854082 2.791205 1.322365 2.217129 1.337622 3.235604 4.592325 4.081952 5.546574 5.478534 2.507951 4.493569 4.855871 5.374926 5.702172 0.000000 4.028126 5.963509 5.938837 5.674793 7.366975 4.923009 5.361484 3.513298 4.943248 3.499729 5.486093 2.540233 6.891793 5.151143 1.397783 6.982133 0.000000 4.026224 5.208935 5.112086 4.752633 5.940454 4.655764 5.670208 3.205580 5.313728 3.853554 5.210089 2.526285 7.069293 6.010009 1.400595 5.828678 2.400872 0.000000 2.733520 7.110572 7.166800 6.818208 8.411806 6.188662 6.628624 4.695902 6.023644 4.544993 6.819388 3.827320 8.148549 6.476085 2.435400 8.135341 1.395113 2.785953 0.000000 2.734511 6.481953 6.488960 6.062373 7.180214 5.973912 6.881087 4.466064 6.332348 4.823780 6.594909 3.816327 8.298450 7.182873 2.436156 7.157295 2.787210 1.392382 2.425164 0.000000 9.152663 4.473834 2.118498 1.304008 1.365985 4.452543 5.923793 4.715008 6.784000 6.268074 3.528121 4.417229 6.562805 6.350004 5.348013 2.176899 6.617297 5.303069 7.638274 6.518898 0.000000 1.769753 7.314635 7.382405 6.964835 8.312549 6.615835 7.278532 5.064703 6.624787 5.097434 7.274897 4.304969 8.761742 7.363411 2.793149 8.192161 2.397092 2.396219 1.389313 1.391798 7.578294 0.000000 6.590409 2.384950 3.382511 3.850467 4.569129 2.144827 3.294703 1.093322 3.090008 2.183120 3.192196 2.133969 4.457393 4.213180 2.728651 3.904642 3.903870 2.890498 4.888057 4.113729 4.517412 4.953321 0.000000 8.574420 2.801120 5.181111 6.190151 6.695147 2.757127 2.173684 2.937842 1.096221 2.179046 4.234001 4.389523 2.676630 3.466642 5.105619 5.558903 5.674649 5.681387 6.658092 6.661975 7.000060 7.083609 3.207671 0.000000 8.525379 4.049048 5.888551 6.762776 7.715213 3.388253 2.197789 3.416821 1.092880 2.203716 4.654957 4.477038 2.940541 2.694509 5.136442 6.566545 5.307684 6.048126 6.317013 6.955105 7.787981 7.055832 4.100522 1.757413 0.000000 6.359760 4.207892 5.219192 5.642393 7.020608 3.145370 2.897583 2.182192 2.164774 1.092764 4.230122 2.568218 4.348671 2.945117 2.860095 6.157314 2.897222 3.938611 3.979872 4.797538 6.719585 4.794775 2.984756 3.046770 2.412693 0.000000 6.155169 3.802378 5.422567 5.957889 6.871833 3.315974 3.389567 2.209513 2.198666 1.091449 4.713254 3.175233 4.619297 4.124167 3.200842 6.052326 3.598916 3.692152 4.360955 4.437606 6.795219 4.714442 2.355062 2.428220 2.730749 1.751719 0.000000 8.751991 3.313172 2.058936 2.507990 4.150277 2.192250 2.935042 2.875800 4.127853 3.958255 1.085244 2.709782 3.819811 2.746114 4.201714 3.311336 5.025371 5.096829 6.393984 6.448790 3.754838 6.985133 3.606903 4.786520 4.854921 4.089174 4.926360 0.000000 10.093633 2.651753 2.064707 3.198569 3.917498 2.158581 2.700594 3.564248 4.138257 4.516964 1.089392 4.053944 2.839574 3.050077 5.553264 2.732724 6.473752 6.285701 7.826575 7.667873 4.098492 8.329764 4.095891 4.499754 4.897390 4.942950 5.442796 1.767098 0.000000 6.533371 4.232693 3.773271 3.734537 5.602565 2.917445 3.439972 2.176839 3.778547 2.830271 3.056815 1.092987 4.890024 3.058854 2.140942 4.990489 2.631748 3.406255 4.020331 4.568637 4.934830 4.791946 3.048072 4.643603 4.344306 2.477730 3.633603 2.435887 3.977548 0.000000 6.508035 3.792566 2.754342 2.395988 4.156216 2.897871 4.097582 2.174488 4.516695 3.515831 2.781227 1.090720 5.386967 4.221794 2.126014 3.833815 3.295641 2.728654 4.478442 4.073394 3.403661 4.768300 2.464527 5.082866 5.361249 3.634092 4.088482 2.486119 3.860602 1.756009 0.000000 11.048171 3.133776 4.155959 5.385621 5.840824 2.897478 2.189659 4.361162 3.512183 4.603200 2.989614 5.306580 1.094759 2.767042 6.688488 4.523213 7.391302 7.522184 8.710934 8.821027 6.245230 9.334351 4.966151 3.705043 3.932321 5.070090 5.484891 3.560025 2.261685 5.126436 5.511981 0.000000 10.619096 2.521412 4.633531 5.929378 6.075102 2.848450 2.187374 4.078839 2.790136 4.060355 3.664154 5.404970 1.091156 3.469519 6.580114 4.757941 7.334879 7.216076 8.524552 8.419225 6.651682 8.993535 4.420699 2.466627 3.305117 4.801024 4.668781 4.449524 3.304867 5.497855 5.746314 1.769270 0.000000 10.899911 3.861057 5.496348 6.668404 7.263012 3.532864 2.158883 4.618157 2.821173 4.246584 4.199442 5.710178 1.094344 2.704460 6.877593 5.942256 7.342898 7.785197 8.565439 8.949076 7.610315 9.280836 5.285261 2.996591 2.788701 4.628464 5.015362 4.626387 3.778171 5.474281 6.217404 1.763495 1.767672 0.000000 9.539989 4.619885 5.460860 6.243589 7.545132 3.515658 2.163658 4.044528 2.758786 3.535525 3.997141 4.554709 2.741536 1.093714 5.600248 6.384256 5.709846 6.804630 6.956070 7.886420 7.438942 7.933052 5.050147 3.675796 2.479080 3.301765 4.509905 3.818753 3.974164 3.922218 5.234663 3.130619 3.735643 2.490148 0.000000 8.137628 4.196401 4.470926 4.965844 6.571913 2.801601 2.210385 2.886967 2.802474 2.764089 3.145103 2.946877 3.475699 1.091280 4.011594 5.594081 4.175594 5.283612 5.506630 6.394275 6.220577 6.467965 3.978541 3.851786 2.985012 2.343709 3.821120 2.674726 3.561860 2.184085 3.638300 3.773272 4.351085 3.731078 1.761851 0.000000 9.770439 4.096790 4.146510 4.884368 6.243462 2.921968 2.195209 3.808182 3.494709 4.005825 2.711006 4.079093 2.725192 1.093530 5.417179 5.140878 5.806103 6.571351 7.175735 7.811918 6.082223 8.054455 4.792351 4.323388 3.727747 3.923224 5.089726 2.397374 2.559036 3.428255 4.417114 2.540681 3.755807 3.008312 1.761394 1.767423 0.000000 8.742426 0.964588 3.613361 4.706471 4.705857 1.987315 2.673328 2.559562 2.694515 3.029408 3.208997 4.021856 3.032784 4.147115 4.946272 3.631929 5.974980 5.194290 7.017849 6.357304 5.235726 7.165017 2.314676 2.197039 3.721870 4.063973 3.308759 4.094406 3.542291 4.595660 4.260855 3.604446 2.523164 3.924772 4.812725 4.504862 4.628462 0.000000 10.480794 2.512112 2.143807 3.255492 2.163050 3.331164 4.493968 4.398576 5.430619 5.619948 2.874121 5.112398 4.450365 5.472104 6.340283 1.075465 7.597712 6.478344 8.758570 7.794997 3.223835 8.825784 4.194310 5.275019 6.429539 6.405805 6.160819 3.852686 2.804791 5.595781 4.618886 4.117355 4.166544 5.527445 6.388317 5.871844 5.268839 3.287295 0.000000 4.875059 6.114999 6.078034 5.894640 7.725607 4.908722 5.081487 3.696922 4.757870 3.496963 5.404619 2.748521 6.597790 4.591288 2.152222 7.221136 1.084601 3.388145 2.141584 3.871764 6.972760 3.376357 4.344281 5.636850 4.959689 2.636799 3.819664 4.817204 6.299601 2.398296 3.591557 7.069235 7.177427 6.934131 5.037954 3.547277 5.233701 6.180747 7.805192 0.000000 4.874083 4.723037 4.537700 4.188098 5.072786 4.416162 5.647066 3.156118 5.423653 4.107408 4.889869 2.723673 6.923533 6.179986 2.154830 5.070553 3.388043 1.085311 3.871220 2.139615 4.538575 3.376707 2.560878 5.647845 6.293967 4.434967 3.975060 4.947328 5.947203 3.754764 2.604357 7.309839 6.957151 7.747001 7.060255 5.594529 6.655492 4.754098 5.721377 4.290964 0.000000 2.872339 7.993087 8.085851 7.744668 9.420680 6.998728 7.262997 5.553534 6.606260 5.208939 7.632007 4.697448 8.776287 6.959305 3.416311 9.105840 2.158462 3.868966 1.083018 3.405521 8.619014 2.152213 5.843142 7.297056 6.740312 4.492640 5.032693 7.133893 8.598427 4.705669 5.399905 9.360657 9.214933 9.086929 7.309812 5.956654 7.677994 7.882309 9.717843 2.471565 4.954221 0.000000 2.872537 6.983650 6.999408 6.537190 7.398042 6.661382 7.669461 5.208219 7.101269 5.637423 7.275227 4.682485 9.023534 8.097064 3.417885 7.511837 3.870283 2.156883 3.405014 1.083083 6.797834 2.154235 4.669585 7.305319 7.776095 5.737484 5.151879 7.221769 8.342477 5.522471 4.798634 9.543261 9.043599 9.721866 8.827785 7.363404 8.710379 6.819083 8.135847 4.954822 2.470344 4.297792 0.000000 9.196306 5.493643 3.168706 2.120017 2.162847 5.438382 6.917054 5.525349 7.721085 7.077753 4.528552 5.026566 7.618843 7.265257 5.752641 3.210869 6.983167 5.563917 7.886682 6.647770 1.077548 7.724129 5.277742 7.959435 8.718138 7.465592 7.546777 4.619017 5.124365 5.551262 3.955098 7.302254 7.719221 8.657432 8.358617 7.038853 6.992550 6.209106 4.223323 7.406942 4.797498 8.861917 6.828227 0.000000 10.518834 4.613753 3.113843 3.169051 1.015359 5.208544 6.645002 5.744809 7.461373 7.211603 4.518793 5.942426 6.904370 7.428423 6.873727 2.099575 8.232441 6.635282 9.213358 7.801974 2.136626 9.006479 5.302614 7.375464 8.520260 7.905295 7.614871 5.149502 4.772155 6.580758 5.085318 6.560590 6.684764 7.994553 8.458783 7.545482 7.179659 5.279010 2.579223 8.650440 5.689024 10.245492 7.900923 2.582197 0.000000 C17H23ClN3O(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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s5;/rC:6.2522,.2947,-.4075;-2.6286,-.2989,-1.5101;-2.7144,1.6226,.4093;-1.9514,2.5383,1.0801;-3.1052,3.5028,-.5151;-2.0265,-.7066,-.2634;-2.3332,-2.2256,.012;-.4631,-.6135,-.3928;-1.263,-2.9003,-.8733;.0101,-2.0732,-.6525;-2.7074,.1961,.7778;.2992,.0484,.7766;-3.7535,-2.6393,-.3845;-2.1048,-2.5939,1.4919;1.7856,.1159,.5079;-3.4145,2.2019,-.5514;2.6862,-.7312,1.16;2.2926,1.0237,-.4305;4.0539,-.6846,.8889;3.6536,1.0874,-.7177;-2.2044,3.6769,.4969;4.52,.2254,-.0518;-.2737,-.0011,-1.2785;-1.5749,-2.8612,-1.9235;-1.1349,-3.9559,-.621;.5483,-2.4468,.222;.7018,-2.1337,-1.4947;-2.2283,.1373,1.7498;-3.7507,-.0989,.8843;.1207,-.5059,1.7015;-.0693,1.0627,.9353;-4.5112,-2.1196,.2109;-3.9565,-2.4411,-1.4382;-3.8826,-3.7122,-.2119;-2.1835,-3.6785,1.6082;-1.1216,-2.2953,1.8594;-2.8597,-2.142,2.1414;-2.2275,-.7871,-2.2389;-4.0994,1.7175,-1.2243;2.3209,-1.4405,1.8947;1.6152,1.6961,-.9472;4.7411,-1.3459,1.4022;4.0331,1.7959,-1.4437;-1.7741,4.6275,.766;-3.4803,4.2195,-1.1288; 0.3885556 0.1407496 0.1132249 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= 1073 RedAO= T EigKep= 1.24D-06 NBF= 1073 NBsUse= 1069 1.00D-06 EigRej= 9.59D-07 NBFU= 1069 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= 1186 1186 1186 1186 1186 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.52258007375 -1361.57943471479 -0.056854641039 -1361.57940369721 0.000031017576 -1361.57970184997 -0.000298152758 -1361.57972873471 -0.000026884738 -1361.57973220824 -0.000003473536 -1361.57973249129 -0.000000283045 -1361.57973250541 -0.000000014120 -1361.57973250708 -0.000000001670 -1361.57973250737 -0.000000000291 -1361.57973250741 -0.000000000040 -1361.57973250730 0.000000000113 -1361.57973251 12 1.356055627327e+03 -7.127761067676e+03 2.430081347693e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412652691 LenY= 1411199461 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. PT37683.100S Fri Nov 1 14:28:13 2024 -101.55940 -19.14174 -14.46063 -14.43678 -14.39713 -10.31083 -10.29040 -10.25184 -10.24174 -10.24065 -10.19311 -10.19161 -10.19098 -10.19021 -10.18615 -10.18548 -10.18458 -10.17612 -10.16598 -10.16541 -10.16133 -10.15822 -9.47407 -7.23777 -7.22939 -7.22907 -1.15204 -1.04584 -0.99599 -0.91129 -0.89755 -0.85993 -0.84589 -0.79458 -0.79282 -0.76437 -0.75350 -0.72043 -0.70713 -0.69040 -0.68798 -0.66003 -0.64351 -0.62976 -0.62659 -0.59761 -0.57944 -0.56772 -0.54288 -0.53401 -0.52119 -0.51285 -0.50928 -0.49757 -0.48463 -0.48240 -0.46623 -0.46392 -0.44859 -0.43959 -0.43716 -0.42612 -0.42151 -0.41999 -0.41500 -0.40374 -0.39655 -0.38707 -0.38322 -0.37889 -0.37256 -0.36802 -0.36017 -0.35787 -0.34924 -0.34206 -0.33499 -0.33042 -0.32462 -0.32407 -0.32019 -0.31699 -0.28735 -0.27327 -0.25057 -0.05941 -0.03615 -0.03248 -0.02837 -0.01186 -0.00186 0.00066 0.00374 0.00650 0.01570 0.01856 0.02294 0.02513 0.02975 0.03702 0.03732 0.04184 0.04247 0.04826 0.05326 0.05510 0.05901 0.06178 0.06571 0.06749 0.06876 0.07591 0.07794 0.08452 0.08693 0.08935 0.09409 0.09744 0.09938 0.10226 0.10488 0.10597 0.11024 0.11623 0.11736 0.12093 0.12561 0.12599 0.12679 0.12905 0.13411 0.13686 0.13885 0.14126 0.14665 0.14686 0.14824 0.15431 0.15830 0.15915 0.16037 0.16212 0.16404 0.16571 0.16906 0.17240 0.17497 0.17841 0.17949 0.18231 0.18650 0.18753 0.19139 0.19304 0.19390 0.19572 0.19940 0.20165 0.20575 0.20723 0.20838 0.21146 0.21405 0.21708 0.21851 0.22096 0.22293 0.22611 0.22671 0.22868 0.23456 0.23502 0.23852 0.24211 0.24346 0.24481 0.25086 0.25369 0.25713 0.26022 0.26193 0.26573 0.26781 0.27258 0.27360 0.27626 0.28229 0.28359 0.28613 0.28801 0.29124 0.29463 0.29681 0.29848 0.30200 0.30628 0.30826 0.31105 0.31271 0.31793 0.32247 0.32617 0.32757 0.33296 0.33572 0.34031 0.34473 0.35104 0.35468 0.35579 0.35967 0.36056 0.36760 0.37136 0.37356 0.37768 0.37798 0.38511 0.38813 0.38920 0.39530 0.39799 0.40065 0.40464 0.41103 0.41665 0.41969 0.42436 0.42486 0.42818 0.43181 0.43466 0.43844 0.44294 0.44745 0.45108 0.45418 0.46101 0.46441 0.46857 0.47295 0.47552 0.47784 0.48150 0.48686 0.49004 0.50048 0.50127 0.50575 0.50754 0.50937 0.51793 0.52249 0.52619 0.52863 0.53704 0.53842 0.54044 0.54397 0.54742 0.54875 0.55138 0.55367 0.55448 0.56431 0.56621 0.56969 0.57425 0.57438 0.57697 0.58249 0.58760 0.58891 0.58997 0.59167 0.59411 0.59793 0.60171 0.60463 0.60876 0.61132 0.61242 0.61812 0.62394 0.62607 0.62876 0.63075 0.63646 0.63974 0.64204 0.64255 0.64816 0.65453 0.65869 0.66461 0.66918 0.67287 0.67538 0.67970 0.68503 0.68581 0.68843 0.69321 0.69607 0.70177 0.70370 0.71235 0.71604 0.72213 0.72379 0.72627 0.72986 0.73350 0.73436 0.73803 0.73912 0.74492 0.74816 0.75069 0.75521 0.76529 0.77224 0.78092 0.78197 0.78746 0.79345 0.79826 0.80266 0.81038 0.81431 0.82004 0.82571 0.83295 0.83384 0.83929 0.84315 0.84659 0.85387 0.86032 0.86695 0.86910 0.87439 0.88681 0.89269 0.89559 0.90092 0.90849 0.91381 0.92035 0.92472 0.93329 0.94074 0.94552 0.95134 0.95489 0.96676 0.97478 0.97662 0.97989 0.98583 0.98789 0.99613 1.00002 1.00525 1.00936 1.02076 1.02660 1.03072 1.03778 1.04090 1.04523 1.04968 1.05714 1.06218 1.06275 1.06769 1.07839 1.08481 1.08790 1.09374 1.09618 1.10058 1.10331 1.10562 1.10973 1.11701 1.12041 1.13069 1.13607 1.13867 1.14055 1.14650 1.14773 1.15235 1.15391 1.15775 1.16506 1.16672 1.17495 1.17557 1.17834 1.18507 1.18851 1.18958 1.19335 1.19908 1.20246 1.20679 1.21014 1.21224 1.22048 1.22705 1.22980 1.23562 1.24191 1.24340 1.25087 1.25640 1.26225 1.26477 1.26945 1.27167 1.27690 1.28152 1.28456 1.29171 1.29470 1.29701 1.30060 1.30936 1.31578 1.31870 1.32509 1.32961 1.33291 1.33643 1.34280 1.34425 1.35626 1.36259 1.36663 1.37066 1.37585 1.38179 1.39018 1.39343 1.39698 1.40302 1.40808 1.40965 1.41902 1.41924 1.42639 1.43231 1.43430 1.43773 1.44378 1.45192 1.45635 1.46655 1.46851 1.47052 1.47708 1.48525 1.48692 1.49180 1.49650 1.49990 1.50221 1.50953 1.51673 1.52470 1.53117 1.53279 1.53904 1.54703 1.55548 1.55909 1.56473 1.56708 1.57826 1.58054 1.59583 1.59925 1.60490 1.60951 1.61530 1.62324 1.62493 1.62551 1.64006 1.64197 1.65169 1.65586 1.66016 1.66386 1.66616 1.67145 1.68252 1.69085 1.70024 1.70570 1.70703 1.72103 1.72837 1.73112 1.74018 1.74764 1.74895 1.76285 1.77095 1.77954 1.78035 1.78876 1.80307 1.80780 1.81129 1.81608 1.82972 1.83307 1.85544 1.85784 1.86717 1.87227 1.87609 1.88505 1.89822 1.90428 1.91250 1.92363 1.92871 1.93510 1.94351 1.95141 1.95627 1.96707 1.97681 1.97954 1.98687 1.99585 2.00462 2.01387 2.01878 2.02481 2.02852 2.03372 2.04822 2.05207 2.05576 2.07073 2.08069 2.08898 2.09135 2.09510 2.10747 2.11624 2.12116 2.13669 2.14269 2.14715 2.15047 2.15659 2.16403 2.17212 2.17358 2.18385 2.19690 2.20650 2.21683 2.21828 2.22632 2.23620 2.24020 2.24342 2.25614 2.26765 2.27833 2.28283 2.29388 2.29468 2.29984 2.31860 2.33468 2.33858 2.35160 2.35285 2.36600 2.37565 2.38265 2.39209 2.39750 2.40774 2.41152 2.42281 2.43448 2.44704 2.45560 2.46567 2.47498 2.48134 2.50843 2.51967 2.52129 2.53898 2.54158 2.55604 2.56095 2.56576 2.58934 2.59758 2.61433 2.63157 2.64414 2.65151 2.66204 2.67569 2.68855 2.69263 2.69760 2.73422 2.74789 2.77994 2.78415 2.79393 2.79941 2.80175 2.80802 2.81223 2.82301 2.82604 2.85028 2.85174 2.85805 2.86371 2.87016 2.87623 2.88010 2.88449 2.88754 2.89855 2.90615 2.91257 2.91476 2.92069 2.92679 2.94330 2.95060 2.95551 2.96777 2.97216 2.98368 2.98505 2.99895 3.00599 3.01497 3.02673 3.03139 3.03565 3.03802 3.04963 3.06307 3.06657 3.07328 3.07916 3.08869 3.09776 3.10912 3.11618 3.12546 3.13446 3.14040 3.14300 3.15519 3.16544 3.16596 3.17651 3.18263 3.18670 3.19429 3.20504 3.21021 3.21808 3.22652 3.23440 3.24780 3.25257 3.25446 3.26243 3.27036 3.27382 3.27758 3.28150 3.28281 3.30138 3.31006 3.31390 3.32734 3.33256 3.33771 3.34457 3.35044 3.35264 3.36750 3.37046 3.38004 3.38702 3.38755 3.39399 3.39710 3.40303 3.40947 3.42933 3.43328 3.43962 3.44301 3.46686 3.47428 3.47797 3.48446 3.49316 3.49682 3.50501 3.51916 3.53697 3.54569 3.54918 3.56327 3.56766 3.57625 3.58376 3.59324 3.60478 3.60793 3.61877 3.62167 3.63671 3.64304 3.65221 3.65747 3.66224 3.67691 3.68940 3.69707 3.71274 3.71841 3.73302 3.74135 3.74338 3.74952 3.76475 3.76897 3.78663 3.79316 3.80708 3.81014 3.82667 3.83017 3.83865 3.84062 3.84702 3.85924 3.86653 3.88033 3.89902 3.90288 3.90761 3.91794 3.92484 3.93926 3.94251 3.95439 3.97433 3.98145 3.98701 3.99170 4.00180 4.00474 4.02385 4.03267 4.04206 4.04882 4.05900 4.07150 4.07504 4.10140 4.10354 4.11877 4.12053 4.14184 4.15025 4.15602 4.15894 4.18520 4.19470 4.20743 4.21537 4.21956 4.22903 4.24882 4.25704 4.26530 4.27443 4.27738 4.28800 4.29683 4.31137 4.31280 4.33009 4.33855 4.34404 4.35182 4.36075 4.36557 4.36727 4.37051 4.39009 4.39432 4.40136 4.41246 4.42031 4.42876 4.43475 4.44326 4.45681 4.46221 4.46993 4.47518 4.50341 4.50721 4.51466 4.51651 4.53241 4.53693 4.54571 4.55376 4.56644 4.56995 4.57690 4.58315 4.58975 4.60424 4.60884 4.62524 4.62963 4.63904 4.64888 4.66797 4.67508 4.68979 4.69257 4.70084 4.72158 4.73369 4.74319 4.75232 4.76260 4.77620 4.78960 4.80314 4.81011 4.82193 4.83383 4.83657 4.83952 4.84367 4.85949 4.86138 4.87714 4.88945 4.89792 4.92833 4.93414 4.94856 4.95776 4.97712 4.99429 5.01808 5.02897 5.04965 5.06180 5.07963 5.09220 5.11344 5.15331 5.15933 5.18124 5.18573 5.19710 5.21466 5.26171 5.26458 5.28848 5.31586 5.34411 5.36289 5.40948 5.42671 5.43012 5.43757 5.47835 5.50051 5.53364 5.55919 5.57019 5.58807 5.60536 5.62430 5.65053 5.67982 5.71365 5.73005 5.75959 5.80111 5.81630 5.83402 5.84981 5.85461 5.87350 5.87991 5.88919 5.89309 5.90847 5.93726 5.94883 5.95166 5.98025 6.01167 6.02658 6.05169 6.17048 6.18513 6.20320 6.38973 6.52215 6.58600 6.61397 6.67483 7.08549 7.11862 7.13092 7.13959 7.17911 7.19144 7.19561 7.21666 7.23556 7.24177 7.25748 7.26878 7.28615 7.30345 7.31022 7.31672 7.32480 7.32984 7.35201 7.35824 7.37366 7.38480 7.38691 7.40133 7.40336 7.41604 7.43665 7.45896 7.47890 7.49590 7.52062 7.53241 7.55381 7.55544 7.57979 7.58591 7.62445 7.63049 7.63925 7.66287 7.72019 7.72822 7.74375 7.76202 7.79176 7.79526 7.81409 7.85727 7.86794 7.87512 7.87825 7.89859 7.90792 7.91467 7.91641 7.94548 7.95399 7.97049 8.01496 8.02543 8.03632 8.04431 8.06315 8.11495 8.16623 8.17198 8.18447 8.24757 8.27813 8.28836 8.32056 8.34370 8.36766 8.39659 8.43622 8.45427 8.47412 8.54897 8.62982 8.66839 8.77438 8.79437 8.81509 8.89036 9.27793 9.36728 10.01975 10.14595 10.34182 10.43694 10.48259 10.50128 10.58051 10.61033 10.72300 10.75232 10.94689 10.97423 11.18354 11.23017 11.47033 12.28433 14.53775 14.56618 14.58930 14.91237 15.12996 24.00500 24.31714 24.40175 24.43712 24.45812 24.47971 24.49779 24.52423 24.57195 24.61667 24.95398 24.95698 24.97279 25.09980 25.35872 25.39732 25.77711 26.03025 27.05167 28.08517 36.09824 36.22105 36.30418 50.35412 216.03089 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 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.344333 -0.834908 -0.451542 -0.478871 -0.759748 0.998530 -0.606479 0.065259 -0.206651 -0.394589 0.221975 -0.505746 -0.293724 -0.555982 0.775734 0.732369 -0.306202 -0.308864 -0.734578 -0.739555 0.604369 0.952457 0.107811 0.157996 0.143046 0.175519 0.142074 0.200750 0.183508 0.144660 0.264885 0.150750 0.156445 0.154141 0.159725 0.170793 0.168715 0.290991 0.268390 0.154205 0.161149 0.162812 0.159939 0.240300 0.252472 1.00000 -16.9208 9.5027 -1.9779 19.5071 -111.2570 -80.6951 -129.4036 -36.6209 9.0214 -11.7597 -4.1385 26.4235 -22.2850 -36.6209 9.0214 -11.7597 -313.2678 228.6780 -26.7474 -158.1043 115.1893 -16.2418 -24.6181 5.8313 -31.6069 15.7702 -8687.8445 -1982.8543 -714.9218 -574.9316 168.5099 -643.1215 -109.9711 54.5392 -19.6555 -1441.3884 -1474.4734 -577.1928 -187.1418 119.1915 -51.8211 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 APULGAR 2024-11-01T00:00:00.000 0 Single Point metconazole_trans CONF13 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.5797325 RMSD=2.988e-09 Dipole=3.0176604,6.7635672,2.0120832 Quadrupole=-21.056981,34.0255927,-12.9686117,-4.0703185,-0.8518281,17.1966619 PG=C01 [X(C17H23Cl1N3O1)] 0 -5.1057403183 -3.4155040258 -0.6229000915 0 2.2133645818 1.103410675 1.9162180841 0 1.3606979048 2.9465860878 0.110964512 0 0.2850759861 3.3287139905 -0.6425899324 0 0.4571610098 4.5688631929 1.1569841261 0 2.1134453336 0.5862492639 0.5725386099 0 3.2875664633 -0.4245791498 0.2953577964 0 0.7954695436 -0.2598363909 0.4438808695 0 2.7327242861 -1.7005472102 0.9647561033 0 1.2517486701 -1.7426633694 0.5667004178 0 2.2400889806 1.8407671724 -0.3066700238 0 -0.0735375404 -0.017938604 -0.8102931063 0 4.6219576686 0.0132724229 0.9064703765 0 3.4890367519 -0.6637905151 -1.2147146193 0 -1.3306094983 -0.8580449436 -0.789834569 0 1.4694126272 3.6953099643 1.1955114418 0 -1.4756632983 -1.977893259 -1.6136652492 0 -2.377542016 -0.5402885943 0.0845967656 0 -2.6257655154 -2.7664749123 -1.5719093001 0 -3.5342283547 -1.3131343069 0.1438745991 0 -0.2516398304 4.3175366977 0.0166546151 0 -3.6416186904 -2.4234936935 -0.6883946372 0 0.182692066 0.0104872448 1.3080463076 0 2.8408422472 -1.6231017361 2.0528793834 0 3.2830001563 -2.5926708291 0.6554058749 0 1.1409776543 -2.2430383297 -0.3984359428 0 0.6407191777 -2.2994276352 1.2793840553 0 2.0012686678 1.6406390322 -1.3462213928 0 3.259594731 2.220367061 -0.249331719 0 0.5005323918 -0.2426945501 -1.7128172986 0 -0.3613399163 1.0325663657 -0.8675630279 0 4.9864387533 0.9464254622 0.4650220083 0 4.5487159851 0.1553596872 1.9858536317 0 5.3789207705 -0.7541685251 0.7177121635 0 4.2063726285 -1.4770974935 -1.3567370371 0 2.5685369589 -0.9450656205 -1.7289678668 0 3.8974054327 0.2201045594 -1.7124825294 0 2.1000518376 0.3847606057 2.5495677551 0 2.2273730244 3.6151950297 1.9542622248 0 -0.6820641367 -2.2437933565 -2.3034893933 0 -2.2922431726 0.3270736002 0.7313640075 0 -2.7257907865 -3.6309691659 -2.2165577297 0 -4.3377205779 -1.0550523707 0.8227434016 0 -1.127202589 4.8687428764 -0.2844637459 0 0.2640405364 5.2846271799 1.8507703487