Gaussian 16 GINC-HAMILTON08 APULGAR Optimization metconazole_trans CONF19 octanol EM64L-G16RevC.01 23-Dec-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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s4;s19;s20;s21;s18;/rC:-5.1307,-4.2545,-.4778;1.3375,1.2885,1.9803;1.9916,3.1645,-.0038;2.4245,3.6298,1.1706;3.4443,4.7523,-.3851;1.2656,.8625,.6241;2.5624,.1099,.1919;.1145,-.1923,.4735;2.2736,-1.3,.7289;.8173,-1.5597,.3676;.9524,2.1479,-.1342;-.9018,.0312,-.6567;3.8671,.6573,.7644;2.6893,.0559,-1.3334;-1.972,-1.0257,-.6372;2.6193,3.8717,-.9298;-1.9929,-2.0528,-1.5752;-2.9577,-1.0158,.3479;-2.9588,-3.0488,-1.535;-3.931,-2.0004,.4055;3.3085,4.577,.9183;-3.9209,-3.0144,-.5404;-.4484,-.1419,1.4096;2.419,-1.3357,1.8143;2.956,-2.0404,.3072;.7501,-1.9448,-.6525;.3529,-2.3074,1.0106;.0239,2.589,.2326;.8429,1.9783,-1.2017;-.4033,.0195,-1.6288;-1.3779,1.0096,-.5528;3.849,.7595,1.8497;4.6779,-.0348,.5275;4.1528,1.6187,.3347;1.7825,-.2819,-1.8357;2.9582,1.0243,-1.7596;3.4838,-.6399,-1.6091;1.6093,.5586,2.5494;2.448,3.7178,-1.9838;-1.2441,-2.0825,-2.3577;2.1313,3.1803,2.0375;-2.9565,-3.8392,-2.2737;-4.6882,-1.9739,1.178;3.8281,5.1095,1.6986;-2.9724,-.224,1.0881; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6600382/Gau-1713914.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6600382/" 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 CONF19 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 4 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 41 16 21 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 45 22 42 22 43 44 1.7337 1.4233 0.9647 1.3353 1.4596 1.3235 1.32 1.0196 1.3238 1.3221 1.5604 1.5686 1.5249 1.5361 1.5263 1.5315 1.5412 1.5362 1.0934 1.5227 1.0957 1.0917 1.0924 1.09 1.0915 1.0864 1.5043 1.0925 1.093 1.0902 1.0921 1.0912 1.0903 1.0916 1.0915 1.3911 1.3937 1.0788 1.388 1.0834 1.3856 1.084 1.3842 1.0819 1.3868 1.082 1.0782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 21 16 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 4 4 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 41 41 21 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 45 45 22 42 42 22 43 43 5 44 44 19 20 20 110.4824 123.509 105.9852 130.3426 107.3994 120.0621 132.1822 104.682 111.4913 109.2589 103.4116 105.0087 116.0707 111.6088 100.9274 115.6898 111.2074 111.0255 109.3531 108.3847 105.579 117.2808 105.3399 112.3483 109.5378 106.4144 104.6831 110.5617 111.7128 110.8817 112.9841 106.1153 105.5735 110.4174 111.9481 109.9096 112.6125 106.4321 113.354 107.1038 105.562 110.3843 112.1959 107.9128 111.0339 110.5559 110.3954 109.1819 108.5314 107.0329 113.1301 109.0256 113.0873 106.7184 108.2866 106.1755 113.6279 112.2088 109.5282 107.4493 106.9501 106.7183 121.382 120.4856 118.1171 111.2913 122.1407 126.5679 121.378 119.7882 118.8337 121.4073 119.8295 118.7631 119.1236 120.1974 120.6789 119.0865 120.257 120.6563 110.6305 122.605 126.7644 119.5521 119.5618 120.886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 16 16 4 4 4 16 16 16 4 4 11 11 3 3 41 41 21 21 16 16 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 45 45 17 17 42 42 18 18 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 4 4 11 11 11 11 11 11 16 16 16 16 21 21 21 21 16 16 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 41 21 41 6 28 29 6 28 29 5 39 5 39 5 44 5 44 3 39 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 45 20 45 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 -49.6941 65.9247 -175.1057 -176.8721 9.1749 -1.0875 -175.0405 -55.9031 66.0902 -179.0915 129.4166 -108.5901 6.2282 0.8418 -179.0362 176.2295 -3.6485 0.9839 -178.9082 173.9164 -5.9757 -0.2521 179.6194 -0.4581 179.4284 82.5586 -37.3333 -161.5326 -35.6425 -155.5344 80.2663 -159.3972 80.7109 -43.4884 -103.9642 130.0258 11.9161 15.7359 -110.2741 131.6161 142.291 16.2811 -101.8287 61.8388 -58.3065 -178.7034 -60.5701 179.2846 58.8878 179.1721 59.0269 -61.37 42.9843 -76.477 165.588 166.1598 46.6985 -71.2364 -74.2933 166.2455 48.3105 52.4512 171.0181 -71.1211 -61.7704 56.7966 174.6573 178.1057 -63.3274 54.5334 -49.1071 73.0427 -168.6315 61.4904 -176.3598 -58.034 -177.3475 -55.1977 63.1281 10.7994 -107.9488 133.6638 139.7831 21.0349 -97.3526 -102.177 139.0748 20.6873 -177.6292 61.0275 -57.214 59.7731 -61.5702 -179.8116 -60.0986 178.5581 60.3166 -33.9832 85.1026 -156.4227 85.2628 -155.6514 -37.1767 -155.7566 -36.6709 81.8039 -105.4013 73.1477 16.7446 -164.7065 133.0856 -48.3655 178.201 -1.9046 -0.3813 179.5131 -178.2256 1.8858 0.3699 -179.5188 0.0983 -179.9418 -179.7971 0.1628 -0.0756 -179.9399 179.8142 -0.0501 -179.8761 0.2097 0.1643 -179.75 179.8651 -0.2207 -0.2712 179.643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1976.5291396308 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= 1.13D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 6.09D-07 NBFU= 628 Berny optimization. local minimum Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00309 0.00393 0.00463 0.00545 0.00646 0.00940 0.00989 0.01258 0.01512 0.01602 0.01714 0.01949 0.02201 0.02226 0.02231 0.02252 0.02270 0.02273 0.02278 0.02285 0.02360 0.02618 0.02670 0.02732 0.02858 0.03062 0.03868 0.04213 0.04298 0.04598 0.04825 0.05044 0.05077 0.05171 0.05223 0.05326 0.05439 0.05627 0.05737 0.05756 0.05867 0.06597 0.06947 0.07175 0.07345 0.07511 0.08706 0.09446 0.09590 0.09926 0.10334 0.11789 0.12847 0.13133 0.13588 0.15011 0.15603 0.15958 0.15983 0.15994 0.15999 0.16000 0.16002 0.16006 0.16018 0.16097 0.16122 0.16577 0.17124 0.19096 0.19415 0.20196 0.20638 0.22011 0.22764 0.23267 0.23384 0.23849 0.25005 0.25228 0.25865 0.26611 0.27249 0.28063 0.28867 0.28989 0.29618 0.29746 0.30357 0.31489 0.32482 0.33288 0.34209 0.34420 0.34513 0.34525 0.34560 0.34583 0.34626 0.34627 0.34664 0.34781 0.34840 0.34892 0.34979 0.35314 0.35513 0.35536 0.35612 0.35752 0.35770 0.36154 0.36221 0.37836 0.38974 0.43141 0.43292 0.44338 0.47113 0.47570 0.48071 0.49493 0.51120 0.52343 0.54375 0.59178 0.60910 0.61672 0.64078 -1.50192417e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 3.34339 2.74677 1.82492 2.55742 2.78434 2.52019 2.51494 1.93632 2.52627 2.52133 2.97076 2.97744 2.89247 2.92064 2.89960 2.91411 2.93068 2.91972 2.06487 2.89461 2.07221 2.06479 2.06537 2.06212 2.06069 2.05162 2.85777 2.06585 2.06645 2.06286 2.06763 2.06547 2.06246 2.06534 2.06644 2.64138 2.64610 2.03766 2.63626 2.04961 2.63102 2.05104 2.62573 2.04671 2.62997 2.04661 2.03892 1.92248 2.14430 1.85065 2.28696 1.87160 2.06828 2.32813 1.82904 1.93789 1.89621 1.79191 1.84131 2.03221 1.96290 1.75883 2.00823 1.93738 1.94001 1.91759 1.89794 1.84100 2.04127 1.83128 1.96722 1.91415 1.86266 1.83178 1.91436 1.94763 1.93006 1.97579 1.86485 1.84265 1.91784 1.95069 1.92065 1.96900 1.86367 1.97120 1.86577 1.84061 1.91699 1.96105 1.90399 1.94674 1.91846 1.91961 1.91067 1.89137 1.87541 1.95748 1.90112 1.96510 1.87767 1.89289 1.86537 1.97317 1.94781 1.90590 1.88404 1.87758 1.87135 2.12037 2.09822 2.06432 1.94132 2.13114 2.21072 2.11732 2.09027 2.07560 2.11856 2.08805 2.07656 2.07399 2.10544 2.10376 2.07308 2.10687 2.10323 1.93191 2.13954 2.21173 2.08315 2.08095 2.11908 -0.93645 1.08095 -3.12026 -3.11349 0.18978 -0.02064 -3.00055 -0.95677 1.15352 -3.10474 2.24694 -1.92596 0.09897 0.01410 -3.12599 3.10141 -0.03868 0.02051 -3.11772 2.96617 -0.17206 -0.00186 3.13815 -0.01165 3.12641 1.44564 -0.64245 -2.80707 -0.60549 -2.69358 1.42498 -2.79594 1.39916 -0.76547 -1.82106 2.25982 0.20016 0.25798 -1.94432 2.27920 2.49070 0.28840 -1.77127 1.08628 -0.99462 -3.11736 -1.03440 -3.11531 1.04514 3.12109 1.04019 -1.08255 0.73964 -1.33413 2.88598 2.87614 0.80236 -1.26071 -1.30546 2.90395 0.84088 0.89504 2.97155 -1.24575 -1.08970 0.98680 3.05269 3.08032 -1.12636 0.93953 -0.85327 1.27461 -2.94276 1.07687 -3.07844 -1.01262 -3.07945 -0.95157 1.11425 0.19985 -1.87069 2.34675 2.44689 0.37634 -1.68941 -1.76381 2.44884 0.38308 -3.07841 1.08215 -0.97935 1.06648 -1.05614 -3.11764 -1.03581 3.12475 1.06325 -0.59605 1.47262 -2.73124 1.46713 -2.74738 -0.66805 -2.72414 -0.65547 1.42386 -1.81192 1.30439 0.31520 -2.85167 2.35568 -0.81119 3.11374 -0.03033 -0.00305 3.13607 -3.11421 0.02977 0.00290 -3.13630 -0.00057 3.14029 -3.13971 0.00115 0.00085 -3.13766 3.14007 0.00156 -3.14061 0.00450 0.00172 -3.13636 3.14046 -0.00464 -0.00420 3.13388 -0.00000 -0.00004 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 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 0.00001 -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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 0.00000 0.00004 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00001 0.00003 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 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 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 3.34339 2.74677 1.82492 2.55742 2.78434 2.52019 2.51494 1.93632 2.52627 2.52133 2.97076 2.97744 2.89247 2.92064 2.89960 2.91411 2.93068 2.91972 2.06487 2.89461 2.07221 2.06479 2.06537 2.06212 2.06069 2.05162 2.85777 2.06585 2.06645 2.06286 2.06763 2.06547 2.06246 2.06534 2.06644 2.64138 2.64610 2.03766 2.63626 2.04961 2.63102 2.05104 2.62573 2.04671 2.62997 2.04661 2.03892 1.92248 2.14430 1.85065 2.28696 1.87160 2.06828 2.32813 1.82904 1.93789 1.89621 1.79191 1.84131 2.03221 1.96290 1.75883 2.00823 1.93737 1.94001 1.91759 1.89794 1.84100 2.04127 1.83128 1.96723 1.91415 1.86266 1.83178 1.91436 1.94763 1.93006 1.97579 1.86485 1.84265 1.91784 1.95069 1.92064 1.96900 1.86367 1.97119 1.86577 1.84061 1.91699 1.96105 1.90399 1.94674 1.91845 1.91961 1.91067 1.89137 1.87541 1.95748 1.90113 1.96510 1.87767 1.89289 1.86537 1.97317 1.94781 1.90590 1.88404 1.87758 1.87135 2.12038 2.09822 2.06432 1.94132 2.13114 2.21072 2.11732 2.09027 2.07560 2.11856 2.08805 2.07656 2.07399 2.10545 2.10375 2.07308 2.10687 2.10323 1.93191 2.13954 2.21173 2.08315 2.08095 2.11908 -0.93644 1.08095 -3.12025 -3.11350 0.18979 -0.02064 -3.00054 -0.95677 1.15351 -3.10474 2.24693 -1.92597 0.09897 0.01410 -3.12599 3.10141 -0.03867 0.02051 -3.11772 2.96616 -0.17207 -0.00185 3.13815 -0.01165 3.12641 1.44564 -0.64245 -2.80707 -0.60550 -2.69359 1.42498 -2.79595 1.39915 -0.76547 -1.82105 2.25983 0.20017 0.25799 -1.94431 2.27921 2.49071 0.28841 -1.77126 1.08628 -0.99462 -3.11737 -1.03441 -3.11531 1.04513 3.12109 1.04019 -1.08255 0.73965 -1.33413 2.88598 2.87614 0.80236 -1.26071 -1.30545 2.90396 0.84089 0.89505 2.97155 -1.24574 -1.08970 0.98681 3.05270 3.08032 -1.12636 0.93953 -0.85326 1.27462 -2.94275 1.07688 -3.07843 -1.01261 -3.07943 -0.95156 1.11427 0.19985 -1.87069 2.34674 2.44688 0.37634 -1.68941 -1.76381 2.44884 0.38308 -3.07838 1.08218 -0.97932 1.06651 -1.05611 -3.11761 -1.03579 3.12477 1.06328 -0.59605 1.47262 -2.73124 1.46713 -2.74738 -0.66806 -2.72414 -0.65547 1.42386 -1.81192 1.30439 0.31520 -2.85167 2.35568 -0.81119 3.11374 -0.03033 -0.00305 3.13607 -3.11421 0.02977 0.00290 -3.13630 -0.00057 3.14030 -3.13971 0.00115 0.00085 -3.13766 3.14007 0.00156 -3.14061 0.00450 0.00171 -3.13636 3.14046 -0.00464 -0.00420 3.13388 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000008 0.000127 0.000027 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.086020e-09 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 4 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 41 16 21 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 45 22 42 22 43 44 1.7692 1.4535 0.9657 1.3533 1.4734 1.3336 1.3308 1.0247 1.3368 1.3342 1.5721 1.5756 1.5306 1.5455 1.5344 1.5421 1.5508 1.545 1.0927 1.5318 1.0966 1.0926 1.0929 1.0912 1.0905 1.0857 1.5123 1.0932 1.0935 1.0916 1.0941 1.093 1.0914 1.0929 1.0935 1.3978 1.4003 1.0783 1.395 1.0846 1.3923 1.0854 1.3895 1.0831 1.3917 1.083 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 21 16 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 4 4 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 41 41 21 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 45 45 22 42 42 22 43 43 5 44 44 19 20 20 110.1499 122.8595 106.0345 131.0332 107.235 118.5036 133.3919 104.7964 111.0331 108.6447 102.6689 105.4992 116.4371 112.4661 100.7735 115.0631 111.0034 111.1545 109.8697 108.7441 105.4817 116.956 104.9247 112.7137 109.6727 106.7225 104.9534 109.6846 111.5909 110.5841 113.2042 106.8483 105.5759 109.8842 111.7665 110.0449 112.8154 106.7804 112.9412 106.9006 105.4589 109.8356 112.3597 109.0907 111.5401 109.9194 109.9858 109.4734 108.3676 107.4531 112.1555 108.9264 112.5922 107.5825 108.4546 106.8779 113.0545 111.6012 109.2 107.9478 107.5772 107.2206 121.4885 120.2191 118.277 111.2295 122.1056 126.6649 121.3135 119.7634 118.9229 121.3848 119.6367 118.9784 118.8306 120.6331 120.5363 118.7787 120.715 120.5061 110.6901 122.5867 126.7229 119.3556 119.2295 121.4146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 16 16 4 4 4 16 16 16 4 4 11 11 3 3 41 41 21 21 16 16 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 45 45 17 17 42 42 18 18 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 4 4 11 11 11 11 11 11 16 16 16 16 21 21 21 21 16 16 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 41 21 41 6 28 29 6 28 29 5 39 5 39 5 44 5 44 3 39 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 45 20 45 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 -53.6544 61.9337 -178.7775 -178.3901 10.8737 -1.1827 -171.919 -54.819 66.0917 -177.8884 128.74 -110.3494 5.6706 0.8079 -179.1059 177.6978 -2.216 1.1751 -178.6324 169.9492 -9.8583 -0.1065 179.8025 -0.6676 179.1301 82.8293 -36.8094 -160.8331 -34.692 -154.3307 81.6456 -160.1956 80.1658 -43.858 -104.3391 129.4784 11.4681 14.7813 -111.4013 130.5884 142.7066 16.524 -101.4862 62.2394 -56.9877 -178.6117 -59.2669 -178.494 59.882 178.8255 59.5984 -62.0256 42.3783 -76.4403 165.3543 164.7905 45.9719 -72.2335 -74.7972 166.3842 48.1789 51.2823 170.257 -71.3761 -62.4354 56.5394 174.9062 176.4893 -64.536 53.8309 -48.8888 73.0296 -168.6075 61.6999 -176.3816 -58.0188 -176.4394 -54.5209 63.8419 11.4508 -107.1824 134.4586 140.1962 21.563 -96.796 -101.0587 140.3081 21.9491 -176.3801 62.0025 -56.1127 61.1049 -60.5124 -178.6276 -59.3478 179.0349 60.9197 -34.151 84.3751 -156.4883 84.0606 -157.4133 -38.2767 -156.0815 -37.5554 81.5812 -103.8155 74.7358 18.0599 -163.3888 134.9707 -46.478 178.404 -1.7377 -0.1746 179.6837 -178.4311 1.7058 0.1662 -179.6969 -0.0325 179.9256 -179.892 0.0661 0.049 -179.7745 179.913 0.0895 -179.9436 0.2579 0.0983 -179.7003 179.9353 -0.2659 -0.2408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0576485330 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s4;s19;s20;s21;s18;/rC:-5.1307,-4.2545,-.4778;1.3375,1.2885,1.9803;1.9916,3.1645,-.0038;2.4245,3.6298,1.1706;3.4443,4.7523,-.3851;1.2656,.8625,.6241;2.5624,.1099,.1919;.1145,-.1923,.4735;2.2736,-1.3,.7289;.8173,-1.5597,.3676;.9524,2.1479,-.1342;-.9018,.0312,-.6567;3.8671,.6573,.7644;2.6893,.056,-1.3334;-1.972,-1.0257,-.6372;2.6193,3.8717,-.9298;-1.9929,-2.0529,-1.5752;-2.9577,-1.0158,.348;-2.9588,-3.0488,-1.535;-3.931,-2.0003,.4055;3.3085,4.577,.9183;-3.9209,-3.0144,-.5404;-.4483,-.1419,1.4096;2.419,-1.3357,1.8143;2.956,-2.0404,.3072;.7501,-1.9448,-.6525;.3529,-2.3074,1.0106;.0239,2.589,.2326;.8429,1.9783,-1.2017;-.4033,.0195,-1.6288;-1.3779,1.0096,-.5528;3.849,.7595,1.8497;4.6779,-.0348,.5275;4.1528,1.6187,.3347;1.7825,-.2819,-1.8357;2.9582,1.0243,-1.7596;3.4838,-.6399,-1.6091;1.6093,.5586,2.5494;2.448,3.7178,-1.9838;-1.2441,-2.0825,-2.3577;2.1313,3.1803,2.0375;-2.9565,-3.8392,-2.2737;-4.6882,-1.9739,1.178;3.8281,5.1095,1.6986;-2.9724,-.224,1.0881; 0.000000 8.865955 0.000000 10.295371 2.807840 0.000000 11.043603 2.705339 1.335326 0.000000 12.436298 4.693753 2.185531 2.172580 0.000000 8.265119 1.423268 2.494113 3.049485 4.571124 0.000000 8.870271 2.467359 3.113640 3.656013 4.760462 1.560411 0.000000 6.702173 2.441087 3.875492 4.519992 6.022713 1.568590 2.482553 0.000000 8.062822 3.023656 4.532998 4.951827 6.264278 2.388140 1.536093 2.440062 0.000000 6.584520 3.314186 4.882156 5.491728 6.878134 2.476714 2.421573 1.541152 1.522718 0.000000 8.838174 2.314715 1.459631 2.462858 3.613197 1.524924 2.617588 2.558836 3.791834 3.743839 0.000000 6.023570 3.680858 4.314588 5.230002 6.422648 2.651319 3.567533 1.536235 3.711453 2.556489 2.862042 0.000000 10.326180 2.876748 3.223956 3.328954 4.274241 2.613293 1.526285 3.858566 2.524178 3.791281 3.394820 5.015377 0.000000 8.970273 3.785142 3.452230 4.371797 4.850216 2.551377 1.531543 3.155366 2.502888 3.001376 2.971717 3.654446 2.479857 0.000000 4.519752 4.812451 5.802549 6.653664 7.923679 3.954612 4.747445 2.506332 4.468365 3.012488 4.344754 1.504266 6.236363 4.835572 0.000000 11.238504 4.096922 1.323493 2.123232 1.323828 3.647276 3.925898 4.975897 5.442177 5.867812 2.526519 5.217530 3.841868 3.837706 6.719455 0.000000 3.987219 5.907392 6.750275 7.703562 8.791375 4.894329 5.343307 3.478462 4.906931 3.451759 5.328891 2.525361 6.867154 5.140862 1.391119 7.535888 0.000000 3.986613 5.140349 6.488058 7.157284 8.648336 4.630483 5.635941 3.183152 5.252838 3.814082 5.052779 2.516419 7.039245 5.988747 1.393689 7.524923 2.388511 0.000000 2.699767 7.044667 8.090500 8.994635 10.157648 6.148680 6.591187 4.651742 5.963330 4.482885 6.653186 3.806450 8.100331 6.448378 2.423321 8.909286 1.387998 2.771000 0.000000 2.702046 6.407248 7.868943 8.524999 10.030798 5.937051 6.831033 4.431631 6.252296 4.768827 6.430113 3.798855 8.246302 7.147074 2.423795 8.897801 2.771701 1.385569 2.410379 0.000000 12.294944 3.978324 2.139994 1.319976 1.322116 4.249380 4.586856 5.757225 5.970432 6.645971 3.543956 6.393070 3.962332 5.088574 7.854546 2.094691 8.847423 8.418461 10.171051 9.794602 0.000000 1.733663 7.247006 8.568806 9.345399 10.704696 6.579266 7.234014 5.027569 6.551447 5.038947 7.110759 4.289997 8.708410 7.331501 2.786093 9.504990 2.390119 2.389802 1.384195 1.386784 10.583998 0.000000 6.511568 2.358172 4.345516 4.747219 6.505866 2.136239 3.257436 1.093427 3.035331 2.167452 3.096526 2.122485 4.435981 4.172305 2.700375 5.567101 3.866012 2.861420 4.839707 4.073140 6.051731 4.910397 0.000000 8.412636 2.843148 4.872369 5.007018 6.553746 2.752950 2.177737 2.901063 1.095742 2.169970 4.252383 4.359149 2.677882 3.452244 5.038578 5.889591 5.609633 5.582292 6.563077 6.538251 6.045981 6.968302 3.132193 0.000000 8.421023 4.062077 5.302653 5.760146 6.845309 3.374121 2.189089 3.393740 1.091679 2.192857 4.663785 4.483682 2.883880 2.675345 5.119240 6.049541 5.294780 6.001963 6.276583 6.887768 6.654936 6.997030 4.050802 1.748278 0.000000 6.320570 4.210814 5.297857 6.099465 7.223620 3.126776 2.866963 2.177899 2.155235 1.092436 4.130310 2.575557 4.300498 2.868313 2.873107 6.115790 2.895999 3.951203 3.969081 4.799471 7.179616 4.793192 2.989800 3.040030 2.407527 0.000000 6.006424 3.852265 5.801367 6.290226 7.832167 3.321226 3.375717 2.195217 2.187029 1.089994 4.638864 3.134179 4.604261 4.066751 3.124597 6.861702 3.500530 3.614905 4.242322 4.337269 7.492576 4.601169 2.343155 2.420540 2.709616 1.747907 0.000000 8.597052 2.543886 2.063718 2.779543 4.093897 2.162449 3.548502 2.793191 4.520151 4.226116 1.091473 2.861843 4.334133 3.996682 4.219803 3.119731 5.374251 4.679574 6.618596 6.060804 3.900093 6.896178 3.011049 4.862286 5.480383 4.676160 4.968735 0.000000 8.663496 3.293198 2.039984 3.294924 3.889581 2.181112 2.896464 2.836884 4.064557 3.870478 1.086365 2.670596 3.841379 2.668695 4.155275 2.610517 4.942780 5.080431 6.311525 6.418909 4.162536 6.932367 3.602920 4.749996 4.784513 3.962395 4.847761 1.760935 0.000000 6.476146 4.203082 4.274029 5.372817 6.224925 2.927752 3.481164 2.175378 3.803278 2.822959 2.932856 1.092531 4.936634 3.106910 2.129887 4.946185 2.612301 3.391816 3.994194 4.545603 6.405930 4.770988 3.042940 4.653674 4.390422 2.478234 3.598906 3.201528 2.360577 0.000000 6.465315 3.723955 4.037177 4.928885 6.106481 2.897484 4.109797 2.173714 4.506690 3.502525 2.627035 1.093013 5.419362 4.249862 2.121938 4.930715 3.286642 2.722049 4.464777 4.061565 6.070666 4.760185 2.457864 5.051777 5.368893 3.642370 4.054912 2.253130 2.508266 1.757238 0.000000 10.544788 2.569943 3.559439 3.275549 4.593541 2.861138 2.196660 4.092220 2.824784 4.094664 3.775402 5.420535 1.090190 3.460024 6.576887 4.350138 7.332531 7.192922 8.503226 8.380311 3.966542 8.962434 4.412846 2.536843 3.319029 4.814263 4.725674 4.538023 4.453382 5.543366 5.758049 0.000000 10.725012 3.875588 4.211241 4.349839 5.027061 3.529602 2.146824 4.566465 2.724325 4.153917 4.368241 5.704390 1.092057 2.725038 6.823476 4.650044 7.279630 7.700490 8.465072 8.831234 4.826739 9.162827 5.202682 2.906979 2.652517 4.524175 4.909505 5.350853 4.663687 5.520068 6.239482 1.751020 0.000000 11.015454 3.277673 2.678641 2.780348 3.292330 2.998587 2.196889 4.428021 3.493685 4.607540 3.277615 5.390058 1.091164 2.714203 6.741784 3.004461 7.409326 7.582964 8.709609 8.857239 3.131301 9.349695 5.042426 3.731449 3.850000 5.025146 5.505490 4.242667 3.666813 5.212617 5.634558 1.767954 1.745608 0.000000 8.088154 4.150395 3.908606 4.975054 5.496213 2.761814 2.207485 2.849992 2.802623 2.723751 3.080208 2.948481 3.462416 1.090326 4.010697 4.332836 4.178198 5.270346 5.497813 6.373350 5.789819 6.455441 3.940537 3.852056 3.010244 2.287126 3.774589 3.951270 2.528444 2.216121 3.647154 4.351640 3.745590 3.733869 0.000000 9.743687 4.084504 2.932190 3.957223 4.002928 2.927990 2.191116 3.814869 3.473223 3.973064 2.815578 4.135488 2.707666 1.091579 5.456097 2.985202 5.832290 6.603173 7.186871 7.829212 4.462709 8.069631 4.796668 4.316583 3.696470 3.862199 5.055801 3.876515 2.386590 3.510885 4.500930 3.726983 3.051247 2.483309 1.759015 0.000000 9.410403 4.605307 4.390583 5.203753 5.529486 3.487803 2.157460 3.986190 2.714089 3.444320 4.044117 4.537759 2.731855 1.091515 5.555111 4.643668 5.656108 6.742757 6.878640 7.803096 5.799533 7.849192 4.982162 3.652041 2.431462 3.176611 4.409698 5.078269 3.741019 3.942688 5.241469 3.748911 2.521302 3.054074 1.753322 1.751697 0.000000 8.818050 0.964667 3.668263 3.463831 5.437438 1.979177 2.582204 2.666057 2.685144 3.142453 3.187365 4.106438 2.879885 4.061495 5.048807 4.909397 6.066932 5.308747 7.110780 6.468283 4.657874 7.272958 2.454346 2.187291 3.687289 4.154245 3.487150 3.464676 4.083327 4.668875 4.330222 2.355063 3.722466 3.535323 4.468306 4.539180 4.716284 0.000000 11.102455 4.780044 2.105888 3.155687 2.149002 4.043797 4.214711 5.174220 5.706787 6.003408 2.850021 5.154992 4.351247 3.727013 6.622042 1.078846 7.293112 7.554267 8.673093 8.893722 3.146504 9.379212 5.899285 6.321738 6.218045 6.059758 7.046906 3.473175 2.492844 4.683387 4.901039 5.040834 5.036041 3.562055 4.057422 2.750609 4.494805 5.588780 0.000000 4.832946 6.070075 6.598597 7.650966 8.519718 4.884989 5.079042 3.665229 4.744791 3.456822 5.259677 2.734637 6.586214 4.592822 2.146246 7.240007 1.083378 3.375583 2.133225 3.855004 8.706713 3.366889 4.311721 5.601942 4.974344 2.627408 3.734443 5.490016 4.709743 2.378332 3.582768 7.191514 6.898372 7.076381 3.560178 5.260134 4.999482 6.260719 6.885898 0.000000 10.692994 2.052367 2.046124 1.019568 3.172376 2.849351 3.608187 4.229389 4.669605 5.194489 2.678045 5.135638 3.316470 4.629862 6.456131 3.085607 7.579299 6.808814 8.801869 8.139607 2.142252 9.035946 4.252739 4.530577 5.561422 5.950642 5.859291 2.836971 3.687383 5.464076 4.871982 2.974214 4.370581 3.069902 5.206683 4.444068 5.451618 2.721729 4.069372 7.642457 0.000000 2.850428 7.926444 8.870681 9.828779 10.878913 6.952035 7.220377 5.502576 6.543475 5.139484 7.463412 4.670875 8.718409 6.923315 3.400465 9.610167 2.146559 3.852902 1.081912 3.392548 10.966877 2.148194 5.790301 7.202520 6.697352 4.467224 4.907696 7.515792 7.030529 4.671676 5.381880 9.190488 8.978016 9.334689 5.941774 7.674752 7.221867 7.965552 9.295312 2.454700 9.682237 0.000000 2.852809 6.898954 8.509975 9.054926 10.668712 6.618160 7.608275 5.170687 7.008673 5.580193 7.108246 4.660792 8.960286 8.053257 3.401703 9.592396 3.853676 2.145064 3.392060 1.081987 10.340638 2.150353 4.624498 7.164098 7.693870 5.738139 5.054857 6.627070 7.202457 5.496501 4.780680 8.989186 9.586779 9.580276 7.335824 8.722685 8.736608 6.924760 9.660149 4.936980 8.591265 4.288585 0.000000 13.140914 4.569782 3.170827 2.106806 2.148703 5.075221 5.372914 6.587962 6.666238 7.437449 4.516693 7.328640 4.549351 6.002387 8.760085 3.146722 9.792932 9.240783 11.093996 10.603112 1.078204 11.448079 6.778602 6.598436 7.336091 8.047708 8.219536 4.793156 5.208449 7.408444 6.998673 4.352733 5.343973 3.761814 6.763377 5.422662 6.641925 5.134027 4.171505 9.690509 2.591539 11.911808 11.089360 0.000000 4.832799 4.653850 6.108627 6.632079 8.252677 4.399606 5.616821 3.147604 5.367177 4.082289 4.745912 2.719674 6.903595 6.164179 2.149507 7.219007 3.376020 1.083998 3.854914 2.130799 7.907436 3.367215 2.545728 5.552493 6.249370 4.455089 3.924785 4.197938 4.964819 3.747119 2.599376 6.933824 7.673116 7.398098 5.582165 6.696206 7.009284 4.872296 7.372618 4.279509 6.207878 4.936821 2.452420 8.664058 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s4;s19;s20;s21;s18;/rC:-6.7595,-.2413,-.1744;1.9518,-.0817,-1.8154;3.4903,-1.0783,.3115;4.2309,-1.126,-.7986;5.5849,-1.3107,.8904;1.4891,.1734,-.4939;1.9178,1.5908,-.0017;-.0793,.1997,-.491;.8226,2.4624,-.6344;-.4682,1.6884,-.4033;2.0325,-1.0062,.3051;-.7959,-.6544,.5659;3.3055,2.0515,-.4396;1.8327,1.6967,1.5238;-2.2892,-.5709,.4058;4.3375,-1.2038,1.3206;-3.0714,.1735,1.2829;-2.9242,-1.2191,-.6521;-4.4448,.2806,1.1135;-4.294,-1.1251,-.8387;5.4911,-1.2535,-.4271;-5.0452,-.3701,.0495;-.3771,-.1994,-1.4644;1.0099,2.5986,-1.7054;.8026,3.4639,-.2005;-.8688,1.92,.5863;-1.2471,1.9489,-1.12;1.6664,-1.9472,-.1096;1.7381,-.9646,1.35;-.5239,-.3273,1.5723;-.495,-1.7015,.4774;3.4619,1.9761,-1.5159;3.4305,3.1041,-.1769;4.1125,1.5151,.0621;.8865,1.3433,1.9343;2.6321,1.144,2.021;1.9394,2.7408,1.8235;1.7263,.6521,-2.3996;4.0087,-1.2147,2.348;-2.6068,.682,2.1192;3.7976,-.9728,-1.7086;-5.0346,.8654,1.8068;-4.7679,-1.6369,-1.6658;6.3036,-1.2989,-1.1345;-2.3426,-1.8131,-1.3477; 0.7238294 0.1031029 0.0990574 -101.56179 -19.15255 -14.47243 -14.45993 -14.36278 -10.29716 -10.29537 -10.25782 -10.25130 -10.24024 -10.19547 -10.19226 -10.18968 -10.18913 -10.18686 -10.18512 -10.18484 -10.18071 -10.16815 -10.16624 -10.16511 -10.16393 -9.47706 -7.24137 -7.23198 -7.23160 -1.18192 -1.06402 -0.98292 -0.93794 -0.90711 -0.86996 -0.85373 -0.80394 -0.79755 -0.76728 -0.75880 -0.72148 -0.71837 -0.69746 -0.69455 -0.68750 -0.64860 -0.63124 -0.61993 -0.60318 -0.58583 -0.57709 -0.55787 -0.54862 -0.53096 -0.51573 -0.50705 -0.49508 -0.49007 -0.48028 -0.47844 -0.46784 -0.45748 -0.44142 -0.43891 -0.43409 -0.43132 -0.42480 -0.42220 -0.40816 -0.40003 -0.39351 -0.38565 -0.37356 -0.37081 -0.36624 -0.36157 -0.36053 -0.35215 -0.35088 -0.34087 -0.33777 -0.32831 -0.32541 -0.32491 -0.31885 -0.29547 -0.27399 -0.25056 -0.07143 -0.03060 -0.02696 -0.01568 -0.01058 0.00032 0.00441 0.00875 0.00902 0.01489 0.02083 0.02555 0.02791 0.03266 0.03422 0.04047 0.04467 0.04868 0.04950 0.05183 0.05742 0.06141 0.06328 0.06716 0.06767 0.07403 0.07549 0.08341 0.08498 0.09038 0.09158 0.09671 0.10036 0.10150 0.10517 0.10727 0.11033 0.11513 0.11912 0.12289 0.12316 0.12526 0.12724 0.13088 0.13333 0.13520 0.13687 0.14186 0.14319 0.14496 0.14867 0.14946 0.15606 0.15965 0.16465 0.16703 0.16815 0.16965 0.17238 0.17548 0.17841 0.18099 0.18417 0.18498 0.18736 0.18943 0.19449 0.19614 0.19672 0.19925 0.20031 0.20616 0.20870 0.21230 0.21389 0.21540 0.21706 0.22059 0.22115 0.22475 0.22854 0.23011 0.23278 0.23489 0.23575 0.23844 0.24096 0.24269 0.24483 0.25218 0.25447 0.25677 0.26034 0.26296 0.26601 0.26778 0.26983 0.27170 0.27866 0.28286 0.28426 0.28990 0.29261 0.29667 0.29877 0.30029 0.30531 0.30641 0.30928 0.31533 0.32191 0.32562 0.32722 0.33440 0.33676 0.33791 0.34302 0.34398 0.34908 0.35064 0.35918 0.36350 0.36921 0.37636 0.37819 0.38228 0.38714 0.39915 0.40907 0.41193 0.42383 0.42955 0.43440 0.43876 0.44456 0.44903 0.45543 0.45694 0.45903 0.46780 0.48181 0.49195 0.50189 0.50680 0.51175 0.51620 0.52731 0.53685 0.54070 0.54606 0.54770 0.55403 0.55942 0.56271 0.56646 0.57428 0.58142 0.58655 0.59032 0.59419 0.59842 0.60041 0.60333 0.61177 0.61929 0.62658 0.63376 0.63496 0.64762 0.64820 0.65067 0.66232 0.66702 0.66970 0.67341 0.67387 0.67936 0.68419 0.68885 0.69575 0.69968 0.70508 0.70900 0.71172 0.71475 0.71949 0.72025 0.72577 0.72865 0.73509 0.73953 0.74870 0.75339 0.75607 0.76008 0.76398 0.77145 0.77372 0.78213 0.78408 0.79309 0.80141 0.80964 0.81162 0.81694 0.82825 0.83139 0.83858 0.84467 0.84780 0.85820 0.86216 0.86315 0.86725 0.87328 0.87508 0.89008 0.89227 0.90278 0.90340 0.90876 0.91932 0.92719 0.93022 0.93725 0.94594 0.96728 0.97386 0.97443 0.98611 0.99057 1.01003 1.02013 1.02607 1.04105 1.04638 1.05762 1.06877 1.07624 1.07889 1.08399 1.09310 1.10378 1.11155 1.11991 1.13594 1.14687 1.15265 1.16011 1.17177 1.18698 1.19605 1.21612 1.21974 1.22405 1.23938 1.25197 1.26078 1.27295 1.29535 1.29817 1.30382 1.30849 1.31970 1.32690 1.34594 1.36308 1.36772 1.37027 1.38967 1.41981 1.42279 1.43114 1.44979 1.46001 1.47114 1.47688 1.48639 1.50597 1.51152 1.51435 1.51587 1.52316 1.53094 1.55059 1.55602 1.56351 1.57121 1.57575 1.58449 1.59112 1.59769 1.60497 1.60842 1.61999 1.62190 1.62427 1.62857 1.63811 1.63959 1.64912 1.65682 1.66731 1.67757 1.68529 1.68929 1.69323 1.70066 1.70721 1.71564 1.71889 1.72940 1.73899 1.74730 1.75444 1.76137 1.76851 1.77120 1.78008 1.78307 1.79102 1.80380 1.81158 1.81791 1.82106 1.82772 1.83143 1.85385 1.86388 1.87112 1.88267 1.89423 1.90138 1.90571 1.91629 1.92049 1.92589 1.93107 1.93652 1.95245 1.95856 1.96768 1.97298 1.98719 1.98955 2.00211 2.00836 2.01452 2.03326 2.04303 2.04469 2.06319 2.07617 2.07988 2.09302 2.10440 2.10878 2.12064 2.14079 2.15726 2.16783 2.17259 2.20519 2.21472 2.22176 2.22756 2.24792 2.25336 2.25776 2.26984 2.27494 2.27984 2.29082 2.30084 2.31158 2.32333 2.33151 2.33697 2.35373 2.37274 2.38065 2.40498 2.40729 2.41263 2.41808 2.42808 2.43948 2.44628 2.45143 2.45784 2.48282 2.48485 2.51591 2.51720 2.52422 2.54462 2.55206 2.56081 2.56395 2.56962 2.58294 2.59151 2.60025 2.60790 2.62085 2.63035 2.63706 2.63979 2.65254 2.66001 2.66910 2.67537 2.68842 2.69551 2.70050 2.71352 2.72363 2.73139 2.73493 2.74729 2.75379 2.76554 2.77477 2.77817 2.78289 2.79762 2.81113 2.82023 2.82796 2.83430 2.84459 2.85172 2.85510 2.86649 2.88584 2.89309 2.90036 2.90712 2.91328 2.92494 2.92726 2.93888 2.94940 2.95491 2.96315 2.98103 2.99960 3.01708 3.04104 3.06432 3.08772 3.09207 3.09960 3.12219 3.12541 3.13174 3.15041 3.15666 3.17514 3.20391 3.22076 3.23488 3.24054 3.28176 3.28775 3.30476 3.32997 3.37137 3.38481 3.39997 3.44536 3.48943 3.50752 3.51196 3.53088 3.61665 3.62127 3.66686 3.68301 3.69563 3.71680 3.76142 3.77180 3.78989 3.80286 3.82075 3.82929 3.83602 3.85132 3.85929 3.86605 3.88326 3.89498 3.90616 3.98689 3.99360 4.05185 4.11290 4.15144 4.15496 4.16372 4.20606 4.24661 4.30377 4.35547 4.37295 4.40033 4.45640 4.48399 4.76357 4.84448 4.84963 5.15592 5.18576 5.46877 5.48245 5.68549 9.78480 23.56965 23.77227 23.80645 23.88079 23.88271 23.91590 23.93221 23.93500 23.94898 23.96681 23.97337 23.99366 24.01742 24.03909 24.08650 24.11472 24.19652 25.83137 26.12880 26.62335 35.45466 35.51486 35.66972 49.98267 215.77720 1-A. 16.1449 -2.1257 -1.5280 16.3558 -109.1911 -128.2574 -120.5146 -12.0946 -13.6113 3.0496 10.1299 -8.9363 -1.1936 -12.0946 -13.6113 3.0496 363.9502 -4.4687 -15.0387 30.8698 -39.2935 -92.1882 39.2561 -2.6924 -10.8929 -5.1345 -11805.0330 -1380.5890 -740.4091 -294.0183 -665.2309 -29.3301 23.1116 -35.6989 -14.2114 -2134.9412 -1888.7251 -350.6481 189.3246 -14.6608 -40.6403 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s4;s19;s20;s21;s18;/rC:-5.2307,-4.2624,-.4309;1.3268,1.2955,1.9767;1.9867,3.182,-.0082;2.4319,3.6113,1.1955;3.4824,4.7653,-.3443;1.2644,.8602,.5913;2.5889,.1253,.1705;.1229,-.2171,.4528;2.3127,-1.2976,.7069;.8524,-1.5812,.3417;.9383,2.1569,-.1536;-.9117,-.0003,-.674;3.8743,.7053,.7753;2.7364,.0876,-1.364;-1.9973,-1.0526,-.6409;2.6341,3.9077,-.9207;-2.018,-2.1092,-1.5558;-2.9971,-1.0032,.3381;-3.0024,-3.0961,-1.5015;-3.9894,-1.9772,.4109;3.3429,4.5539,.9657;-3.9764,-3.0174,-.5136;-.4254,-.169,1.3967;2.4484,-1.315,1.7949;3.0105,-2.0272,.289;.7883,-1.9545,-.6835;.3954,-2.3377,.9817;.0169,2.5878,.2395;.8304,2.003,-1.2229;-.4131,-.0215,-1.6466;-1.3805,.9818,-.5671;3.8064,.8146,1.8593;4.7046,.0252,.563;4.1402,1.6746,.3459;1.8339,-.2573,-1.8718;2.9955,1.0696,-1.7676;3.547,-.5962,-1.6306;1.5492,.5507,2.5498;2.4619,3.785,-1.9781;-1.258,-2.1683,-2.3274;2.1505,3.0939,2.0339;-3.0087,-3.9094,-2.2167;-4.7597,-1.9263,1.1705;3.8763,5.0525,1.76;-3.005,-.1898,1.0566; 0.000000 8.926821 0.000000 10.377250 2.816759 0.000000 11.106568 2.682250 1.353331 0.000000 12.546838 4.698157 2.203831 2.192270 0.000000 8.334943 1.453527 2.504373 3.049083 4.587435 0.000000 8.986599 2.494862 3.120512 3.636922 4.753126 1.572060 0.000000 6.768076 2.461618 3.903785 4.532047 6.061745 1.575594 2.505526 0.000000 8.184579 3.050991 4.547986 4.934597 6.263480 2.401748 1.545535 2.455026 0.000000 6.692514 3.342676 4.908802 5.494128 6.903926 2.488397 2.440636 1.550849 1.531761 0.000000 8.907351 2.330547 1.473407 2.483194 3.648563 1.530631 2.637573 2.582343 3.816182 3.771735 0.000000 6.072727 3.703580 4.355536 5.264840 6.490542 2.660206 3.603175 1.545048 3.739867 2.577349 2.889110 0.000000 10.441879 2.877686 3.211040 3.271355 4.229685 2.620958 1.534401 3.876487 2.540613 3.814125 3.404409 5.050123 0.000000 9.125051 3.821851 3.460596 4.365857 4.845326 2.566554 1.542082 3.197461 2.527214 3.040313 2.996747 3.713804 2.500621 0.000000 4.560871 4.838987 5.848422 6.688996 7.997646 3.976892 4.804039 2.527817 4.522476 3.060334 4.376802 1.512269 6.290560 4.922440 0.000000 11.351020 4.114338 1.333629 2.146421 1.336842 3.667412 3.936883 5.020603 5.463278 5.907261 2.555287 5.282648 3.830094 3.847132 6.792141 0.000000 4.027774 5.937886 6.813859 7.752120 8.887049 4.919456 5.403347 3.492588 4.953103 3.481139 5.376385 2.539460 6.933528 5.240834 1.397756 7.632075 0.000000 4.025216 5.163918 6.517216 7.176605 8.702015 4.657978 5.701324 3.219645 5.330779 3.892677 5.071099 2.525716 7.094107 6.079497 1.400254 7.577144 2.401840 0.000000 2.733344 7.080040 8.156935 9.044093 10.256374 6.183671 6.666036 4.677203 6.030130 4.533459 6.703788 3.826230 8.180688 6.564209 2.434488 9.008993 1.395050 2.786451 0.000000 2.733466 6.436192 7.906053 8.548676 10.092465 5.973698 6.910269 4.473373 6.345561 4.858463 6.456905 3.815391 8.316588 7.256006 2.435102 8.959692 2.787819 1.392277 2.425569 0.000000 12.376730 3.962794 2.161007 1.330848 1.334229 4.254860 4.562098 5.778678 5.947088 6.650596 3.574954 6.444434 3.889729 5.073788 7.907699 2.116211 8.915905 8.454072 10.240741 9.834881 0.000000 1.769247 7.275056 8.616545 9.376901 10.781024 6.612212 7.310726 5.057655 6.633227 5.109910 7.145403 4.303546 8.783611 7.444778 2.791625 9.582327 2.397140 2.396038 1.389478 1.391718 10.634072 0.000000 6.571641 2.356201 4.361311 4.742961 6.530614 2.136179 3.267437 1.092683 3.040898 2.177163 3.110185 2.133699 4.431476 4.205299 2.720944 5.599188 3.875277 2.903479 4.858849 4.116196 6.057370 4.936742 0.000000 8.521135 2.847055 4.866949 4.962670 6.527996 2.753542 2.175519 2.900760 1.096566 2.174818 4.258112 4.371973 2.674744 3.468259 5.076064 5.889446 5.639713 5.645661 6.614394 6.618112 5.994281 7.035971 3.119445 0.000000 8.569158 4.089444 5.317173 5.740175 6.838248 3.387840 2.196670 3.411930 1.092640 2.204321 4.690100 4.518753 2.906788 2.698137 5.185772 6.068639 5.356778 6.094449 6.364225 7.001112 6.624146 7.102134 4.060232 1.758084 0.000000 6.451218 4.234317 5.317496 6.100050 7.247658 3.126402 2.880473 2.180061 2.165285 1.092946 4.148185 2.590209 4.327334 2.903140 2.928288 6.150538 2.942807 4.034645 4.042555 4.901520 7.183661 4.884745 2.998086 3.050768 2.426706 0.000000 6.111697 3.880444 5.829137 6.291567 7.857453 3.336755 3.396432 2.202505 2.198491 1.091229 4.667489 3.148536 4.626538 4.106623 3.163774 6.901888 3.509339 3.701963 4.276301 4.436500 7.495450 4.670152 2.355707 2.433514 2.722986 1.753272 0.000000 8.655195 2.530638 2.072251 2.791721 4.134159 2.159787 3.561387 2.815010 4.537144 4.253102 1.090468 2.897449 4.325514 4.027157 4.252658 3.152443 5.424565 4.689348 6.667446 6.076114 3.931269 6.923265 3.022418 4.854242 5.501144 4.698938 4.995511 0.000000 8.753238 3.314316 2.049966 3.316645 3.928722 2.187658 2.925671 2.870081 4.100667 3.910857 1.085670 2.710999 3.865495 2.705875 4.203735 2.640572 5.013422 5.111186 6.385107 6.460771 4.196358 6.986578 3.627272 4.768060 4.825099 3.994382 4.887882 1.772630 0.000000 6.532403 4.229707 4.324972 5.419311 6.307421 2.932493 3.512132 2.175584 3.820631 2.826178 2.966617 1.093199 4.977458 3.163976 2.141098 5.025045 2.634849 3.402987 4.022341 4.565979 6.470356 4.791241 3.046913 4.658875 4.414754 2.471348 3.595329 3.248208 2.413393 0.000000 6.507273 3.728136 4.060858 4.955318 6.165317 2.889961 4.127135 2.176668 4.523103 3.518596 2.632205 1.093520 5.430535 4.287576 2.127192 4.980246 3.307337 2.715412 4.487053 4.064314 6.117119 4.768133 2.468403 5.051221 5.391450 3.652332 4.070863 2.276504 2.522063 1.762938 0.000000 10.615490 2.528456 3.521877 3.186153 4.535297 2.841066 2.193027 4.075543 2.832002 4.094927 3.752293 5.416801 1.091621 3.473229 6.589387 4.320899 7.357590 7.204582 8.540967 8.406278 3.872448 8.993612 4.369156 2.526498 3.342919 4.821019 4.726678 4.486456 4.446229 5.549243 5.728761 0.000000 10.866540 3.875789 4.204633 4.292495 4.978485 3.540274 2.154209 4.589417 2.737109 4.179604 4.386709 5.751007 1.094142 2.755255 6.893985 4.643512 7.364675 7.773392 8.567606 8.922946 4.746085 9.261537 5.201005 2.898996 2.675402 4.561866 4.932336 5.352241 4.702251 5.574543 6.262660 1.763628 0.000000 11.120459 3.273912 2.652429 2.718658 3.234398 2.999010 2.199456 4.441652 3.507694 4.627046 3.276344 5.419150 1.092997 2.722701 6.788252 2.976448 7.473722 7.623158 8.785776 8.912360 3.051256 9.414449 5.034707 3.728204 3.870788 5.046308 5.525054 4.224559 3.677479 5.251574 5.638385 1.772474 1.756760 0.000000 8.247756 4.180828 3.914667 4.973103 5.502390 2.764064 2.210741 2.886669 2.821551 2.759649 3.095574 3.006518 3.478027 1.091409 4.101909 4.346467 4.285620 5.364625 5.620202 6.486897 5.785782 6.574364 3.974362 3.865358 3.030859 2.320801 3.813121 3.981636 2.556764 2.270505 3.683733 4.354370 3.774806 3.737516 0.000000 9.893810 4.105571 2.928376 3.944359 3.990058 2.933509 2.193957 3.851973 3.491868 4.008602 2.831865 4.196097 2.715023 1.092932 5.540895 2.983709 5.940115 6.681533 7.307532 7.925793 4.442024 8.178227 4.821844 4.321719 3.717582 3.897779 5.092069 3.899420 2.419883 3.581024 4.538545 3.725211 3.073070 2.478524 1.766585 0.000000 9.587904 4.639063 4.397922 5.189782 5.514002 3.502685 2.164003 4.026020 2.734867 3.481561 4.070240 4.598962 2.754928 1.093512 5.650407 4.650005 5.767477 6.845995 7.011541 7.929227 5.771127 7.981924 5.012761 3.668494 2.453718 3.217541 4.448554 5.108527 3.781855 4.001599 5.282193 3.773243 2.557028 3.068381 1.762888 1.760089 0.000000 8.832701 0.965705 3.695730 3.461328 5.465858 2.003097 2.631085 2.649672 2.719411 3.147319 3.203374 4.092933 2.928925 4.116020 5.032759 4.948841 6.054341 5.289145 7.101328 6.452949 4.663954 7.255796 2.397208 2.204351 3.727186 4.160380 3.483202 3.440262 4.105974 4.667696 4.299259 2.375119 3.765653 3.582434 4.503774 4.582691 4.773098 0.000000 11.239675 4.808994 2.114199 3.178458 2.161336 4.073146 4.245666 5.234182 5.750133 6.063624 2.881081 5.235507 4.365804 3.758126 6.713796 1.078284 7.415489 7.621885 8.799800 8.973812 3.167470 9.479896 5.946432 6.343930 6.262795 6.117130 7.107615 3.511218 2.531330 4.781735 4.961107 5.035531 5.061922 3.559659 4.092141 2.775311 4.526948 5.638731 0.000000 4.874810 6.099574 6.673211 7.709088 8.630051 4.904379 5.128236 3.666588 4.766051 3.452939 5.315684 2.748408 6.650160 4.687446 2.152963 7.351536 1.084606 3.389211 2.141514 3.872375 8.786358 3.376427 4.308044 5.608841 5.008546 2.633583 3.703071 5.552905 4.793859 2.405407 3.610651 7.216226 6.979918 7.145269 3.663283 5.374947 5.103463 6.249783 7.028621 0.000000 10.708475 1.978821 2.050593 1.024656 3.197420 2.802785 3.532218 4.192025 4.590444 5.138510 2.670692 5.126753 3.203239 4.574627 6.446102 3.102609 7.571914 6.794102 8.795881 8.126961 2.166727 9.020807 4.205666 4.425379 5.478131 5.892881 5.804250 2.833412 3.679602 5.461104 4.867603 2.822704 4.254881 2.970352 5.156053 4.389015 5.384800 2.663735 4.082984 7.637346 0.000000 2.872451 7.966970 8.950881 9.889596 10.994949 6.992332 7.301383 5.528710 6.609544 5.184022 7.525633 4.696618 8.810351 7.050400 3.415710 9.727677 2.158466 3.869518 1.083073 3.405870 11.049747 2.152425 5.806934 7.252834 6.786092 4.537553 4.928273 7.576342 7.119175 4.709325 5.412616 9.239823 9.094115 9.426240 6.075156 7.812971 7.368684 7.961501 9.443937 2.471529 9.681440 0.000000 2.871171 6.933732 8.543881 9.076664 10.723995 6.662562 7.694871 5.222751 7.115460 5.683486 7.133988 4.681770 9.034795 8.165239 3.416981 9.647710 3.870824 2.156779 3.405258 1.083018 10.377268 2.154081 4.682466 7.260926 7.820690 5.849691 5.174992 6.637835 7.239992 5.518863 4.784972 9.020250 9.682552 9.636163 7.450999 8.817724 8.866658 6.916674 9.730617 4.955362 8.584799 4.297912 0.000000 13.210025 4.545523 3.193158 2.117070 2.160060 5.075789 5.334878 6.600374 6.624013 7.427039 4.547335 7.374299 4.457322 5.975762 8.805471 3.168577 9.850234 9.270270 11.151442 10.635112 1.078949 11.487227 6.775034 6.525733 7.282593 8.037717 8.205944 4.825095 5.241634 7.466556 7.044112 4.239682 5.233804 3.671486 6.749444 5.392897 6.596438 5.128913 4.192884 9.757453 2.624844 11.980518 11.119029 0.000000 4.873669 4.670961 6.117148 6.635352 8.282582 4.421156 5.672399 3.185843 5.443172 4.162553 4.745682 2.722663 6.942986 6.237003 2.154479 7.245639 3.388682 1.085362 3.871778 2.140248 7.925071 3.377016 2.602008 5.617069 6.336547 4.531215 4.022743 4.185090 4.971407 3.748864 2.578415 6.931681 7.728453 7.418599 5.656457 6.750489 7.093373 4.849615 7.409154 4.291614 6.190046 4.954834 2.471352 8.679232 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s4;s19;s20;s21;s18;/rC:-6.8287,-.2608,-.1963;1.9505,-.1506,-1.8089;3.5004,-1.101,.3426;4.2258,-1.1493,-.7989;5.6288,-1.2988,.8791;1.4914,.1576,-.4646;1.9634,1.5902,-.0217;-.0831,.2164,-.4713;.8725,2.4687,-.6749;-.4412,1.7244,-.4169;2.0293,-1.0199,.352;-.8194,-.6108,.6061;3.3624,1.9925,-.5069;1.9087,1.7405,1.5121;-2.32,-.5366,.4337;4.378,-1.2046,1.3414;-3.1122,.2584,1.2668;-2.9472,-1.249,-.5958;-4.4922,.3498,1.0839;-4.3228,-1.1728,-.7967;5.5056,-1.253,-.4487;-5.0799,-.3677,.0492;-.3761,-.1966,-1.4395;1.0623,2.5538,-1.7515;.8785,3.4839,-.271;-.828,1.9792,.573;-1.2212,1.9812,-1.1356;1.6574,-1.9578,-.0618;1.7495,-.9583,1.3992;-.5487,-.2503,1.602;-.5168,-1.6597,.5435;3.4824,1.8482,-1.5823;3.5192,3.0547,-.2964;4.158,1.4465,.0064;.9598,1.4125,1.9401;2.71,1.18,2.0002;2.0433,2.7933,1.7752;1.6811,.5466,-2.4204;4.0716,-1.209,2.3753;-2.6521,.8164,2.0751;3.7523,-.9596,-1.6875;-5.0957,.9683,1.7368;-4.7972,-1.7313,-1.5941;6.305,-1.2886,-1.1724;-2.3539,-1.877,-1.2527; 0.7190968 0.1014690 0.0974402 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= 640 639 639 639 640 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= 1.20D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 6.76D-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= 639 638 638 639 639 MxSgAt= 45 MxSgA2= 45. 1 6.35188914e+00 -8.36320341e-01 -6.01152927e-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 -0.010783756 -0.010878976 0.000643535 0.001222817 0.005020193 0.013208982 -0.006965970 -0.007072155 -0.005168542 -0.002406184 -0.001953861 0.016067104 0.009372292 0.009695372 -0.006862254 -0.002958214 -0.001328407 -0.010245165 0.003957227 -0.000758260 -0.000195399 -0.003140218 -0.000176627 0.002118843 0.002638457 -0.005032038 0.001904112 -0.001117389 -0.005713801 0.000121686 -0.006593910 -0.000891984 -0.003815000 -0.001221579 0.002885649 -0.002970442 0.004276969 0.002093172 0.001895777 0.000560757 0.000060975 -0.007044688 0.000239922 0.001742384 -0.000975757 -0.001631058 -0.001970051 -0.016110083 0.003287980 -0.000246924 -0.003575920 -0.000268802 0.003524482 0.003426204 0.000925292 -0.003332077 -0.004210678 -0.003268679 0.001020712 0.004067530 0.007885170 0.008692664 0.010491126 0.005387386 0.005290500 -0.000064867 0.000987051 0.000671477 0.000195500 -0.000278247 0.001475948 0.001212861 0.000798261 -0.000255568 -0.000637854 -0.000311858 0.000326173 -0.000330579 -0.000752330 -0.000588046 0.000480661 0.000612181 -0.000350038 0.001577339 0.000687684 -0.000187478 0.000670412 0.000755311 0.000078508 -0.000017685 -0.000270315 0.000389375 0.000530490 -0.001557585 0.000448364 0.001282261 0.000786858 -0.001492018 -0.000684141 -0.000820294 0.002057257 -0.000656131 -0.000588063 -0.000024989 0.000144330 0.000382197 0.001447250 0.000397559 0.001266817 -0.001019062 0.000240950 -0.000076313 -0.000687527 0.001076271 -0.000073103 -0.000264333 0.000407461 0.000817212 0.000044971 -0.000612241 -0.000843088 -0.002240641 0.000944778 -0.000499298 -0.000960414 -0.000442851 -0.000983540 -0.000528942 0.000377665 0.000235791 0.000146906 0.000519231 0.000326158 0.000841888 0.000617607 0.016110083 0.003994091 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1361.50932563782 -1361.50933526823 -0.000009630417 -1361.50933527131 -0.000000003073 -1361.50933535509 -0.000000083780 -1361.50933535598 -0.000000000889 -1361.50933535719 -0.000000001213 -1361.50933535726 -0.000000000074 -1361.50933535711 0.000000000152 -1361.50933535716 -0.000000000054 -1361.50933536 9 1.356320790766e+03 -7.093414108595e+03 2.411676046071e+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) PT122297.600S 2024-12-23T23:16:56.000 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 0.315876 -0.325237 0.238386 -0.143101 -0.189954 0.502005 0.489720 0.227857 -0.565572 -0.679678 -0.695819 -0.321941 -0.548205 -0.723357 0.439378 0.090859 -0.268514 -0.897774 -0.780525 -0.478942 0.027074 0.807295 0.169662 0.166582 0.177991 0.183312 0.172293 0.252847 0.221989 0.164765 0.173569 0.169361 0.168632 0.155508 0.172368 0.145207 0.171070 0.309852 0.216688 0.151198 0.412912 0.176348 0.176474 0.216884 0.154657 1.00000 -101.56156 -19.15328 -14.47262 -14.45906 -14.36558 -10.30040 -10.29875 -10.26166 -10.25412 -10.24427 -10.19861 -10.19584 -10.19297 -10.19257 -10.19038 -10.18821 -10.18807 -10.18310 -10.17019 -10.16878 -10.16673 -10.16515 -9.47612 -7.24054 -7.23106 -7.23074 -1.16945 -1.05590 -0.97576 -0.93301 -0.90091 -0.86576 -0.84965 -0.80113 -0.79517 -0.76678 -0.75777 -0.71877 -0.71505 -0.69619 -0.69086 -0.68439 -0.64809 -0.63088 -0.61745 -0.60165 -0.58337 -0.57365 -0.55419 -0.54448 -0.52818 -0.51384 -0.50438 -0.49309 -0.48982 -0.47841 -0.47591 -0.46839 -0.45595 -0.44104 -0.43957 -0.43369 -0.42938 -0.42392 -0.42236 -0.40531 -0.39963 -0.39409 -0.38468 -0.37405 -0.37010 -0.36470 -0.36184 -0.35906 -0.35179 -0.35037 -0.33960 -0.33748 -0.32826 -0.32650 -0.32511 -0.31999 -0.29737 -0.27421 -0.25226 -0.07509 -0.03262 -0.02899 -0.01910 -0.01059 -0.00098 0.00393 0.00500 0.00861 0.01398 0.02074 0.02522 0.02709 0.03238 0.03362 0.03994 0.04407 0.04719 0.04957 0.05135 0.05614 0.06077 0.06181 0.06621 0.06727 0.07228 0.07474 0.08260 0.08456 0.08777 0.09073 0.09595 0.09950 0.10095 0.10316 0.10499 0.10844 0.11401 0.11719 0.12130 0.12197 0.12320 0.12547 0.12842 0.13232 0.13380 0.13531 0.13899 0.14194 0.14410 0.14682 0.14833 0.15458 0.15785 0.16333 0.16508 0.16708 0.16927 0.17065 0.17420 0.17726 0.17974 0.18202 0.18405 0.18531 0.18835 0.19274 0.19450 0.19648 0.19730 0.19900 0.20477 0.20762 0.21048 0.21119 0.21376 0.21589 0.21942 0.21974 0.22337 0.22676 0.22779 0.23184 0.23346 0.23424 0.23705 0.23867 0.24239 0.24401 0.24964 0.25264 0.25618 0.25812 0.26057 0.26332 0.26610 0.26792 0.27075 0.27659 0.28031 0.28120 0.28711 0.29012 0.29444 0.29631 0.29754 0.30241 0.30323 0.30653 0.31195 0.31944 0.32450 0.32532 0.33183 0.33450 0.33535 0.33948 0.33976 0.34694 0.34811 0.35664 0.35923 0.36559 0.37270 0.37618 0.37958 0.38148 0.39716 0.40452 0.40723 0.41843 0.42276 0.42990 0.43364 0.44391 0.44738 0.45205 0.45411 0.45952 0.46391 0.47900 0.48998 0.50062 0.50815 0.51027 0.51307 0.52422 0.53364 0.53763 0.54456 0.54869 0.55277 0.55449 0.56062 0.56479 0.57359 0.57862 0.58476 0.58710 0.59251 0.59648 0.59825 0.60102 0.61081 0.61871 0.62154 0.63023 0.63273 0.64439 0.64651 0.64846 0.65901 0.66372 0.66697 0.67261 0.67293 0.67733 0.68184 0.68627 0.69387 0.69825 0.70315 0.70648 0.70864 0.71115 0.71590 0.71689 0.72233 0.72690 0.73135 0.73666 0.74743 0.75055 0.75375 0.75730 0.76245 0.76947 0.77150 0.78188 0.78358 0.79004 0.79676 0.80707 0.80760 0.81233 0.82361 0.82991 0.83773 0.84271 0.84557 0.85677 0.86276 0.86390 0.86812 0.87240 0.87435 0.88439 0.89107 0.89861 0.90363 0.90658 0.91743 0.92505 0.92689 0.93851 0.94439 0.95686 0.96775 0.97233 0.98263 0.98957 1.00481 1.01974 1.02338 1.03768 1.04692 1.05496 1.06239 1.07336 1.07546 1.08175 1.08961 1.10102 1.11136 1.11773 1.13047 1.14286 1.14873 1.15374 1.16908 1.18711 1.19475 1.21125 1.21537 1.21961 1.23740 1.24869 1.25514 1.27102 1.28971 1.29479 1.30041 1.30145 1.31870 1.32923 1.35009 1.36299 1.36543 1.36859 1.38889 1.41648 1.42223 1.42873 1.44966 1.45638 1.46503 1.47004 1.48249 1.50073 1.50256 1.50793 1.51234 1.52096 1.52596 1.54669 1.54827 1.55918 1.56755 1.57044 1.57670 1.58532 1.59015 1.60042 1.60354 1.61354 1.61666 1.61829 1.62256 1.63313 1.63380 1.64278 1.65218 1.66048 1.66875 1.68028 1.68240 1.68718 1.69329 1.70027 1.70779 1.71277 1.71975 1.73133 1.74289 1.74569 1.75752 1.75970 1.76769 1.76944 1.77809 1.78686 1.79437 1.80437 1.80696 1.81525 1.81970 1.82418 1.84781 1.86033 1.86845 1.87673 1.88904 1.89545 1.89887 1.90960 1.91568 1.92048 1.92504 1.92834 1.94135 1.95223 1.95982 1.96845 1.97577 1.98159 1.99274 1.99915 2.00972 2.02429 2.03493 2.03943 2.05351 2.06311 2.07468 2.08514 2.09596 2.10365 2.11587 2.13298 2.15096 2.15731 2.16369 2.19639 2.20583 2.21408 2.21748 2.23770 2.24366 2.24980 2.26432 2.26655 2.27674 2.28322 2.29450 2.30476 2.31537 2.32212 2.32745 2.34421 2.36506 2.37057 2.39555 2.39843 2.40434 2.40817 2.41894 2.42873 2.43700 2.44382 2.44881 2.47964 2.48131 2.51070 2.51392 2.52130 2.53632 2.54238 2.55270 2.55685 2.56160 2.57350 2.58599 2.59144 2.60031 2.60918 2.61636 2.62559 2.62748 2.64436 2.64937 2.66069 2.66424 2.68061 2.68425 2.69091 2.70599 2.71791 2.72224 2.72693 2.73707 2.74445 2.75857 2.76915 2.77015 2.77957 2.78939 2.80058 2.81565 2.81667 2.82623 2.83642 2.83818 2.84741 2.85890 2.87814 2.88636 2.89171 2.89527 2.90747 2.91464 2.91808 2.92837 2.93623 2.94606 2.94889 2.97108 2.99047 3.00644 3.02793 3.04591 3.06821 3.07839 3.08929 3.10320 3.10910 3.12682 3.13099 3.14042 3.15415 3.18945 3.20494 3.21936 3.22371 3.26678 3.27215 3.29286 3.31037 3.34936 3.36900 3.38597 3.42779 3.46975 3.49569 3.49800 3.50809 3.59893 3.60462 3.64831 3.66919 3.68354 3.70789 3.74540 3.76233 3.78429 3.78929 3.80723 3.81255 3.83290 3.84856 3.85487 3.86102 3.88049 3.89001 3.90739 3.97785 3.98822 4.03160 4.08414 4.13005 4.14734 4.15005 4.18008 4.22367 4.28263 4.33855 4.34708 4.37311 4.43180 4.46154 4.74365 4.82955 4.83509 5.12226 5.18138 5.43314 5.46512 5.65609 9.77159 23.56482 23.74698 23.78778 23.86473 23.87080 23.89208 23.90726 23.91649 23.93610 23.95311 23.95810 23.98331 24.00706 24.02683 24.06472 24.09005 24.16980 25.82681 26.11494 26.59569 35.44207 35.48775 35.64276 49.97614 215.76318 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 0.324038 -0.338033 0.221421 -0.149792 -0.190105 0.552232 0.494210 0.220767 -0.541942 -0.687525 -0.717485 -0.331059 -0.565627 -0.735307 0.408504 0.082009 -0.243264 -0.833963 -0.833494 -0.507827 0.024558 0.841897 0.170472 0.166321 0.177973 0.181172 0.173335 0.253099 0.224483 0.165268 0.173768 0.171664 0.169726 0.155693 0.171745 0.146150 0.171446 0.308996 0.219586 0.153792 0.413906 0.178994 0.179265 0.221451 0.157482 1.00000 6.34008254e+00 -8.09147122e-01 -5.20920999e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 16.1149 -2.0566 -1.3240 16.2995 -112.1450 -128.3218 -120.5947 -11.9960 -12.9331 3.0867 8.2088 -7.9680 -0.2408 -11.9960 -12.9331 3.0867 372.7120 -4.9802 -14.9285 27.9581 -37.2039 -87.8148 42.2666 -3.1343 -9.4868 -7.4263 -12194.1186 -1392.5584 -737.1764 -297.3815 -663.9541 -23.5297 25.0537 -28.4609 -14.5156 -2169.7482 -1924.6485 -354.5793 191.6723 -10.5394 -45.5025 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1361.5093354 4.364E-9 1.208E-5 -8.6308903,6.9058294,1.7250609,6.2185716,5.6741428,8.9446809 C01 [X(C17H23Cl1N3O1)] 4.1868793 4.728189 1.1122025 0.000010355 -0.000010119 0.000003257 0.000006010 -0.000014768 -0.000037139 -0.000003814 0.000013654 -0.000017964 -0.000029790 -0.000002734 0.000010531 -0.000021140 0.000001169 0.000020369 0.000009291 0.000043483 0.000066643 0.000018393 -0.000016265 -0.000018589 -0.000014855 -0.000022464 -0.000017177 0.000000490 -0.000002355 -0.000001330 0.000011607 0.000001923 -0.000001420 -0.000020642 0.000007958 -0.000008392 0.000002691 -0.000007822 -0.000012676 0.000002742 0.000015089 0.000002960 -0.000009623 0.000007537 -0.000012126 -0.000003903 -0.000000439 0.000010266 0.000005151 -0.000003092 0.000027307 -0.000005401 -0.000002292 -0.000001310 0.000009817 -0.000009221 0.000004629 0.000008156 -0.000004271 -0.000002968 0.000005096 -0.000011058 0.000006933 -0.000006779 0.000000349 -0.000016174 -0.000002145 -0.000013769 0.000005535 0.000008924 -0.000005329 0.000000922 0.000008904 0.000006662 -0.000003088 0.000005801 0.000003913 -0.000012487 0.000008716 0.000003750 -0.000005236 0.000006485 -0.000004211 -0.000007173 -0.000002591 -0.000004684 0.000015139 -0.000007035 0.000002000 0.000004647 0.000002093 0.000002976 0.000005344 0.000005035 -0.000001551 0.000008683 0.000006045 0.000001222 -0.000008105 -0.000000155 0.000010086 -0.000009739 -0.000010819 0.000013306 -0.000005656 -0.000007543 0.000007383 -0.000002216 -0.000001947 0.000002248 -0.000005304 -0.000005939 0.000012509 -0.000008848 0.000005564 -0.000000167 -0.000007062 -0.000013304 0.000007933 0.000008260 0.000000495 0.000003894 -0.000001361 0.000014456 -0.000005856 0.000000415 0.000003997 -0.000004172 0.000000948 0.000007569 -0.000018224 0.000006582 -0.000008733 0.000005024 0.000007682 0.000002273 -0.000009204 0.000006488 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s4;s19;s20;s21;s18;/rC:-5.2307,-4.2624,-.4309;1.3268,1.2955,1.9767;1.9867,3.182,-.0082;2.4319,3.6113,1.1955;3.4824,4.7653,-.3443;1.2644,.8602,.5913;2.5889,.1253,.1705;.1229,-.2171,.4528;2.3127,-1.2976,.7069;.8524,-1.5812,.3417;.9383,2.1569,-.1536;-.9117,-.0003,-.674;3.8743,.7053,.7753;2.7364,.0876,-1.364;-1.9973,-1.0526,-.6409;2.6341,3.9077,-.9207;-2.018,-2.1092,-1.5558;-2.9971,-1.0032,.3381;-3.0024,-3.0961,-1.5015;-3.9894,-1.9772,.4109;3.3429,4.5539,.9657;-3.9764,-3.0174,-.5136;-.4254,-.169,1.3967;2.4484,-1.315,1.7949;3.0105,-2.0272,.289;.7883,-1.9545,-.6835;.3954,-2.3377,.9817;.0169,2.5878,.2395;.8304,2.003,-1.2229;-.4131,-.0215,-1.6466;-1.3805,.9818,-.5671;3.8064,.8146,1.8593;4.7046,.0252,.563;4.1402,1.6746,.3459;1.8339,-.2573,-1.8718;2.9955,1.0696,-1.7676;3.547,-.5962,-1.6306;1.5492,.5507,2.5498;2.4619,3.785,-1.978;-1.258,-2.1683,-2.3274;2.1505,3.0939,2.0339;-3.0087,-3.9094,-2.2167;-4.7597,-1.9263,1.1705;3.8763,5.0525,1.76;-3.005,-.1898,1.0566; Gaussian 16 GINC-HAMILTON08 APULGAR Optimization metconazole_trans CONF19 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s4;s19;s20;s21;s18;/rC:-5.2307,-4.2624,-.4309;1.3268,1.2955,1.9767;1.9867,3.182,-.0082;2.4319,3.6113,1.1955;3.4824,4.7653,-.3443;1.2644,.8602,.5913;2.5889,.1253,.1705;.1229,-.2171,.4528;2.3127,-1.2976,.7069;.8524,-1.5812,.3417;.9383,2.1569,-.1536;-.9117,-.0003,-.674;3.8743,.7053,.7753;2.7364,.0876,-1.364;-1.9973,-1.0526,-.6409;2.6341,3.9077,-.9207;-2.018,-2.1092,-1.5558;-2.9971,-1.0032,.3381;-3.0024,-3.0961,-1.5015;-3.9894,-1.9772,.4109;3.3429,4.5539,.9657;-3.9764,-3.0174,-.5136;-.4254,-.169,1.3967;2.4484,-1.315,1.7949;3.0105,-2.0272,.289;.7883,-1.9545,-.6835;.3954,-2.3377,.9817;.0169,2.5878,.2395;.8304,2.003,-1.2229;-.4131,-.0215,-1.6466;-1.3805,.9818,-.5671;3.8064,.8146,1.8593;4.7046,.0252,.563;4.1402,1.6746,.3459;1.8339,-.2573,-1.8718;2.9955,1.0696,-1.7676;3.547,-.5962,-1.6306;1.5492,.5507,2.5498;2.4619,3.785,-1.9781;-1.258,-2.1683,-2.3274;2.1505,3.0939,2.0339;-3.0087,-3.9094,-2.2167;-4.7597,-1.9263,1.1705;3.8763,5.0525,1.76;-3.005,-.1898,1.0566; Optimization metconazole_trans CONF19 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 4 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 41 16 21 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 45 22 42 22 43 44 1.7692 1.4535 0.9657 1.3533 1.4734 1.3336 1.3308 1.0247 1.3368 1.3342 1.5721 1.5756 1.5306 1.5455 1.5344 1.5421 1.5508 1.545 1.0927 1.5318 1.0966 1.0926 1.0929 1.0912 1.0905 1.0857 1.5123 1.0932 1.0935 1.0916 1.0941 1.093 1.0914 1.0929 1.0935 1.3978 1.4003 1.0783 1.395 1.0846 1.3923 1.0854 1.3895 1.0831 1.3917 1.083 1.0789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 21 16 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 4 4 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 41 41 21 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 45 45 22 42 42 22 43 43 5 44 44 19 20 20 110.1499 122.8595 106.0345 131.0332 107.235 118.5036 133.3919 104.7964 111.0331 108.6447 102.6689 105.4992 116.4371 112.4661 100.7735 115.0631 111.0034 111.1545 109.8697 108.7441 105.4817 116.956 104.9247 112.7137 109.6727 106.7225 104.9534 109.6846 111.5909 110.5841 113.2042 106.8483 105.5759 109.8842 111.7665 110.0449 112.8154 106.7804 112.9412 106.9006 105.4589 109.8356 112.3597 109.0907 111.5401 109.9194 109.9858 109.4734 108.3676 107.4531 112.1555 108.9264 112.5922 107.5825 108.4546 106.8779 113.0545 111.6012 109.2 107.9478 107.5772 107.2206 121.4885 120.2191 118.277 111.2295 122.1056 126.6649 121.3135 119.7634 118.9229 121.3848 119.6367 118.9784 118.8306 120.6331 120.5363 118.7787 120.715 120.5061 110.6901 122.5867 126.7229 119.3556 119.2295 121.4146 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 16 16 4 4 4 16 16 16 4 4 11 11 3 3 41 41 21 21 16 16 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 45 45 17 17 42 42 18 18 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 4 4 11 11 11 11 11 11 16 16 16 16 21 21 21 21 16 16 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 41 21 41 6 28 29 6 28 29 5 39 5 39 5 44 5 44 3 39 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 45 20 45 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 -53.6544 61.9337 -178.7775 -178.3901 10.8737 -1.1827 -171.919 -54.819 66.0917 -177.8884 128.74 -110.3494 5.6706 0.8079 -179.1059 177.6978 -2.216 1.1751 -178.6324 169.9492 -9.8583 -0.1065 179.8025 -0.6676 179.1301 82.8293 -36.8094 -160.8331 -34.692 -154.3307 81.6456 -160.1956 80.1658 -43.858 -104.3391 129.4784 11.4681 14.7813 -111.4013 130.5884 142.7066 16.524 -101.4862 62.2394 -56.9877 -178.6117 -59.2669 -178.494 59.882 178.8255 59.5984 -62.0256 42.3783 -76.4403 165.3543 164.7905 45.9719 -72.2335 -74.7972 166.3842 48.1789 51.2823 170.257 -71.3761 -62.4354 56.5394 174.9062 176.4893 -64.536 53.8309 -48.8888 73.0296 -168.6075 61.6999 -176.3816 -58.0188 -176.4394 -54.5209 63.8419 11.4508 -107.1824 134.4586 140.1962 21.563 -96.796 -101.0587 140.3081 21.9491 -176.3801 62.0025 -56.1127 61.1049 -60.5124 -178.6276 -59.3478 179.0349 60.9197 -34.151 84.3751 -156.4883 84.0606 -157.4133 -38.2767 -156.0815 -37.5554 81.5812 -103.8155 74.7358 18.0599 -163.3888 134.9707 -46.478 178.404 -1.7377 -0.1746 179.6837 -178.4311 1.7058 0.1662 -179.6969 -0.0325 179.9256 -179.892 0.0661 0.049 -179.7745 179.913 0.0895 -179.9436 0.2579 0.0983 -179.7003 179.9353 -0.2659 -0.2408 179.5579 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00194 0.00322 0.00426 0.00470 0.00531 0.00597 0.00721 0.00803 0.00984 0.01307 0.01657 0.01743 0.01770 0.01812 0.02071 0.02214 0.02253 0.02480 0.02566 0.02675 0.02702 0.02869 0.02883 0.02911 0.03873 0.03930 0.04047 0.04075 0.04213 0.04299 0.04456 0.04473 0.04571 0.04653 0.04734 0.04917 0.05113 0.05161 0.05247 0.05650 0.05849 0.06387 0.06403 0.06524 0.07363 0.07619 0.08068 0.08319 0.08520 0.09161 0.09555 0.10462 0.10972 0.11206 0.11457 0.11691 0.11705 0.11868 0.11890 0.12289 0.12479 0.12592 0.13341 0.14626 0.15026 0.15144 0.15297 0.15695 0.16621 0.17624 0.18021 0.18520 0.19210 0.19255 0.19790 0.20424 0.20922 0.22080 0.22779 0.23350 0.24588 0.24780 0.25423 0.25853 0.26206 0.26581 0.27600 0.28051 0.28603 0.28929 0.29630 0.30632 0.32033 0.32458 0.32720 0.32992 0.33087 0.33213 0.33303 0.33375 0.33565 0.33691 0.33902 0.34024 0.34201 0.34337 0.34410 0.35302 0.35348 0.35545 0.35697 0.35956 0.36094 0.37303 0.37410 0.37720 0.38945 0.40893 0.41410 0.41856 0.42777 0.46185 0.46294 0.47272 0.49959 0.50250 0.52205 0.58756 0.67352 Angle between quadratic step and forces= 71.56 degrees. 1 2 0.00082425 0.00000037 0.00000014 0.00000002 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 3.34339 2.74677 1.82492 2.55742 2.78434 2.52019 2.51494 1.93632 2.52627 2.52133 2.97076 2.97744 2.89247 2.92064 2.89960 2.91411 2.93068 2.91972 2.06487 2.89461 2.07221 2.06479 2.06537 2.06212 2.06069 2.05162 2.85777 2.06585 2.06645 2.06286 2.06763 2.06547 2.06246 2.06534 2.06644 2.64138 2.64610 2.03766 2.63626 2.04961 2.63102 2.05104 2.62573 2.04671 2.62997 2.04661 2.03892 1.92248 2.14430 1.85065 2.28696 1.87160 2.06828 2.32813 1.82904 1.93789 1.89621 1.79191 1.84131 2.03221 1.96290 1.75883 2.00823 1.93738 1.94001 1.91759 1.89794 1.84100 2.04127 1.83128 1.96722 1.91415 1.86266 1.83178 1.91436 1.94763 1.93006 1.97579 1.86485 1.84265 1.91784 1.95069 1.92065 1.96900 1.86367 1.97120 1.86577 1.84061 1.91699 1.96105 1.90399 1.94674 1.91846 1.91961 1.91067 1.89137 1.87541 1.95748 1.90112 1.96510 1.87767 1.89289 1.86537 1.97317 1.94781 1.90590 1.88404 1.87758 1.87135 2.12037 2.09822 2.06432 1.94132 2.13114 2.21072 2.11732 2.09027 2.07560 2.11856 2.08805 2.07656 2.07399 2.10544 2.10376 2.07308 2.10687 2.10323 1.93191 2.13954 2.21173 2.08315 2.08095 2.11908 -0.93645 1.08095 -3.12026 -3.11349 0.18978 -0.02064 -3.00055 -0.95677 1.15352 -3.10474 2.24694 -1.92596 0.09897 0.01410 -3.12599 3.10141 -0.03868 0.02051 -3.11772 2.96617 -0.17206 -0.00186 3.13815 -0.01165 3.12641 1.44564 -0.64245 -2.80707 -0.60549 -2.69358 1.42498 -2.79594 1.39916 -0.76547 -1.82106 2.25982 0.20016 0.25798 -1.94432 2.27920 2.49070 0.28840 -1.77127 1.08628 -0.99462 -3.11736 -1.03440 -3.11531 1.04514 3.12109 1.04019 -1.08255 0.73964 -1.33413 2.88598 2.87614 0.80236 -1.26071 -1.30546 2.90395 0.84088 0.89504 2.97155 -1.24575 -1.08970 0.98680 3.05269 3.08032 -1.12636 0.93953 -0.85327 1.27461 -2.94276 1.07687 -3.07844 -1.01262 -3.07945 -0.95157 1.11425 0.19985 -1.87069 2.34675 2.44689 0.37634 -1.68941 -1.76381 2.44884 0.38308 -3.07841 1.08215 -0.97935 1.06648 -1.05614 -3.11764 -1.03581 3.12475 1.06325 -0.59605 1.47262 -2.73124 1.46713 -2.74738 -0.66805 -2.72414 -0.65547 1.42386 -1.81192 1.30439 0.31520 -2.85167 2.35568 -0.81119 3.11374 -0.03033 -0.00305 3.13607 -3.11421 0.02977 0.00290 -3.13630 -0.00057 3.14029 -3.13971 0.00115 0.00085 -3.13766 3.14007 0.00156 -3.14061 0.00450 0.00172 -3.13636 3.14046 -0.00464 -0.00420 3.13388 -0.00000 -0.00004 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 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 0.00001 -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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00004 0.00000 0.00004 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00001 0.00003 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 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 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00020 -0.00002 0.00002 0.00001 -0.00004 0.00001 0.00000 -0.00000 -0.00005 0.00007 0.00011 0.00004 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00007 -0.00012 0.00000 0.00013 -0.00003 -0.00002 -0.00011 -0.00000 0.00002 0.00004 0.00003 -0.00008 0.00005 -0.00006 -0.00003 -0.00009 -0.00004 0.00003 0.00004 0.00009 -0.00001 0.00004 -0.00010 0.00002 0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00003 -0.00001 0.00002 0.00002 -0.00003 0.00002 -0.00002 0.00002 -0.00000 -0.00008 -0.00004 0.00006 -0.00009 0.00007 0.00008 -0.00004 0.00000 -0.00002 0.00007 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00024 0.00017 0.00014 -0.00019 0.00064 -0.00003 0.00080 -0.00022 -0.00039 -0.00030 -0.00042 -0.00060 -0.00050 -0.00003 0.00005 0.00014 0.00023 0.00008 -0.00001 -0.00091 -0.00100 0.00008 -0.00001 -0.00009 -0.00000 -0.00021 -0.00018 -0.00019 -0.00022 -0.00020 -0.00020 -0.00011 -0.00009 -0.00010 0.00023 0.00019 0.00020 0.00024 0.00019 0.00020 0.00020 0.00015 0.00017 -0.00009 0.00006 -0.00002 -0.00017 -0.00002 -0.00010 -0.00005 0.00011 0.00002 0.00014 0.00013 0.00012 0.00002 0.00002 0.00001 0.00018 0.00017 0.00017 0.00045 0.00045 0.00046 0.00052 0.00052 0.00054 0.00039 0.00039 0.00041 0.00036 0.00035 0.00035 0.00032 0.00031 0.00032 0.00044 0.00044 0.00044 -0.00016 -0.00014 -0.00012 -0.00010 -0.00007 -0.00006 -0.00005 -0.00002 -0.00001 0.00095 0.00089 0.00090 0.00091 0.00085 0.00085 0.00087 0.00081 0.00082 0.00002 -0.00002 -0.00003 -0.00001 -0.00005 -0.00006 0.00002 -0.00002 -0.00002 -0.00018 -0.00018 -0.00016 -0.00016 -0.00012 -0.00013 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00000 0.00004 0.00002 0.00004 0.00001 0.00003 0.00000 -0.00000 -0.00004 -0.00005 -0.00003 -0.00002 -0.00005 -0.00005 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00020 -0.00002 0.00002 0.00001 -0.00004 0.00001 0.00000 -0.00000 -0.00005 0.00007 0.00011 0.00004 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00007 -0.00012 0.00000 0.00013 -0.00003 -0.00002 -0.00011 -0.00000 0.00002 0.00004 0.00003 -0.00008 0.00005 -0.00006 -0.00003 -0.00009 -0.00004 0.00003 0.00004 0.00009 -0.00001 0.00004 -0.00010 0.00002 0.00001 0.00003 -0.00001 -0.00003 0.00001 0.00003 -0.00001 0.00002 0.00002 -0.00003 0.00002 -0.00002 0.00002 -0.00000 -0.00008 -0.00004 0.00006 -0.00009 0.00007 0.00008 -0.00004 0.00000 -0.00002 0.00007 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00024 0.00017 0.00014 -0.00019 0.00064 -0.00003 0.00080 -0.00022 -0.00039 -0.00030 -0.00042 -0.00060 -0.00050 -0.00003 0.00005 0.00014 0.00023 0.00008 -0.00001 -0.00091 -0.00100 0.00008 -0.00001 -0.00009 -0.00000 -0.00021 -0.00018 -0.00019 -0.00022 -0.00020 -0.00020 -0.00011 -0.00009 -0.00010 0.00023 0.00019 0.00020 0.00024 0.00019 0.00020 0.00020 0.00015 0.00017 -0.00009 0.00006 -0.00002 -0.00017 -0.00002 -0.00010 -0.00005 0.00011 0.00002 0.00014 0.00013 0.00012 0.00002 0.00002 0.00001 0.00018 0.00017 0.00017 0.00045 0.00045 0.00046 0.00052 0.00052 0.00054 0.00039 0.00039 0.00041 0.00036 0.00035 0.00035 0.00032 0.00031 0.00032 0.00044 0.00044 0.00044 -0.00016 -0.00014 -0.00012 -0.00010 -0.00007 -0.00006 -0.00005 -0.00002 -0.00001 0.00095 0.00089 0.00090 0.00091 0.00085 0.00085 0.00087 0.00081 0.00082 0.00002 -0.00002 -0.00003 -0.00001 -0.00005 -0.00006 0.00002 -0.00002 -0.00002 -0.00018 -0.00018 -0.00016 -0.00016 -0.00012 -0.00013 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00000 0.00004 0.00002 0.00004 0.00001 0.00003 0.00000 -0.00000 -0.00004 -0.00005 -0.00003 -0.00002 -0.00005 -0.00005 0.00001 0.00001 0.00002 0.00002 3.34337 2.74657 1.82490 2.55744 2.78434 2.52016 2.51495 1.93632 2.52626 2.52128 2.97083 2.97755 2.89251 2.92065 2.89960 2.91411 2.93068 2.91970 2.06486 2.89461 2.07222 2.06479 2.06538 2.06213 2.06068 2.05160 2.85779 2.06584 2.06645 2.06286 2.06762 2.06545 2.06246 2.06534 2.06643 2.64138 2.64609 2.03765 2.63627 2.04961 2.63103 2.05104 2.62574 2.04671 2.62997 2.04661 2.03893 1.92254 2.14418 1.85065 2.28709 1.87158 2.06826 2.32802 1.82904 1.93792 1.89625 1.79194 1.84122 2.03226 1.96285 1.75880 2.00814 1.93733 1.94005 1.91763 1.89803 1.84100 2.04131 1.83118 1.96724 1.91416 1.86268 1.83177 1.91433 1.94764 1.93008 1.97578 1.86487 1.84266 1.91781 1.95071 1.92063 1.96902 1.86367 1.97112 1.86573 1.84066 1.91691 1.96112 1.90407 1.94671 1.91846 1.91960 1.91074 1.89136 1.87541 1.95748 1.90115 1.96509 1.87766 1.89289 1.86538 1.97317 1.94779 1.90592 1.88406 1.87757 1.87135 2.12039 2.09821 2.06432 1.94133 2.13113 2.21073 2.11732 2.09024 2.07562 2.11857 2.08805 2.07656 2.07399 2.10546 2.10373 2.07309 2.10689 2.10321 1.93192 2.13951 2.21174 2.08316 2.08095 2.11907 -0.93621 1.08112 -3.12012 -3.11369 0.19042 -0.02067 -2.99975 -0.95699 1.15312 -3.10503 2.24652 -1.92656 0.09847 0.01407 -3.12594 3.10155 -0.03845 0.02059 -3.11773 2.96526 -0.17306 -0.00178 3.13813 -0.01175 3.12641 1.44544 -0.64263 -2.80726 -0.60571 -2.69377 1.42478 -2.79605 1.39907 -0.76557 -1.82083 2.26001 0.20035 0.25822 -1.94413 2.27940 2.49090 0.28855 -1.77110 1.08619 -0.99456 -3.11738 -1.03457 -3.11532 1.04504 3.12104 1.04029 -1.08253 0.73978 -1.33401 2.88610 2.87616 0.80238 -1.26070 -1.30527 2.90413 0.84105 0.89549 2.97199 -1.24529 -1.08918 0.98732 3.05323 3.08071 -1.12597 0.93993 -0.85291 1.27496 -2.94240 1.07718 -3.07813 -1.01230 -3.07901 -0.95113 1.11469 0.19969 -1.87082 2.34663 2.44679 0.37627 -1.68946 -1.76386 2.44882 0.38308 -3.07746 1.08304 -0.97845 1.06739 -1.05529 -3.11679 -1.03494 3.12556 1.06406 -0.59603 1.47260 -2.73126 1.46712 -2.74743 -0.66811 -2.72412 -0.65549 1.42384 -1.81210 1.30420 0.31505 -2.85184 2.35556 -0.81133 3.11372 -0.03033 -0.00306 3.13607 -3.11421 0.02982 0.00290 -3.13626 -0.00055 3.14034 -3.13970 0.00119 0.00086 -3.13766 3.14003 0.00151 -3.14063 0.00448 0.00167 -3.13641 3.14048 -0.00463 -0.00418 3.13389 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000008 0.003527 0.000824 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.909634e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 652 A 630 A 630 993 652 85 85 1963.9712187033 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 -0.0575172047 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.926821 0.000000 10.377250 2.816759 0.000000 11.106568 2.682250 1.353331 0.000000 12.546838 4.698157 2.203831 2.192270 0.000000 8.334943 1.453527 2.504373 3.049083 4.587435 0.000000 8.986599 2.494862 3.120512 3.636922 4.753126 1.572060 0.000000 6.768076 2.461618 3.903785 4.532047 6.061745 1.575594 2.505526 0.000000 8.184579 3.050991 4.547986 4.934597 6.263480 2.401748 1.545535 2.455026 0.000000 6.692514 3.342676 4.908802 5.494128 6.903926 2.488397 2.440636 1.550849 1.531761 0.000000 8.907351 2.330547 1.473407 2.483194 3.648563 1.530631 2.637573 2.582343 3.816182 3.771735 0.000000 6.072727 3.703580 4.355536 5.264840 6.490542 2.660206 3.603175 1.545048 3.739867 2.577349 2.889110 0.000000 10.441879 2.877686 3.211040 3.271355 4.229685 2.620958 1.534401 3.876487 2.540613 3.814125 3.404409 5.050123 0.000000 9.125051 3.821851 3.460596 4.365857 4.845326 2.566554 1.542082 3.197461 2.527214 3.040313 2.996747 3.713804 2.500621 0.000000 4.560871 4.838987 5.848422 6.688996 7.997646 3.976892 4.804039 2.527817 4.522476 3.060334 4.376802 1.512269 6.290560 4.922440 0.000000 11.351020 4.114338 1.333629 2.146421 1.336842 3.667412 3.936883 5.020603 5.463278 5.907261 2.555287 5.282648 3.830094 3.847132 6.792141 0.000000 4.027774 5.937886 6.813859 7.752120 8.887049 4.919456 5.403347 3.492588 4.953103 3.481139 5.376385 2.539460 6.933528 5.240834 1.397756 7.632075 0.000000 4.025216 5.163918 6.517216 7.176605 8.702015 4.657978 5.701324 3.219645 5.330779 3.892677 5.071099 2.525716 7.094107 6.079497 1.400254 7.577144 2.401840 0.000000 2.733344 7.080040 8.156935 9.044093 10.256374 6.183671 6.666036 4.677203 6.030130 4.533459 6.703788 3.826230 8.180688 6.564209 2.434488 9.008993 1.395050 2.786451 0.000000 2.733466 6.436192 7.906053 8.548676 10.092465 5.973698 6.910269 4.473373 6.345561 4.858463 6.456905 3.815391 8.316588 7.256006 2.435102 8.959692 2.787819 1.392277 2.425569 0.000000 12.376730 3.962794 2.161007 1.330848 1.334229 4.254860 4.562098 5.778678 5.947088 6.650596 3.574954 6.444434 3.889729 5.073788 7.907699 2.116211 8.915905 8.454072 10.240741 9.834881 0.000000 1.769247 7.275056 8.616545 9.376901 10.781024 6.612212 7.310726 5.057655 6.633227 5.109910 7.145403 4.303546 8.783611 7.444778 2.791625 9.582327 2.397140 2.396038 1.389478 1.391718 10.634072 0.000000 6.571641 2.356201 4.361311 4.742961 6.530614 2.136179 3.267437 1.092683 3.040898 2.177163 3.110185 2.133699 4.431476 4.205299 2.720944 5.599188 3.875277 2.903479 4.858849 4.116196 6.057370 4.936742 0.000000 8.521135 2.847055 4.866949 4.962670 6.527996 2.753542 2.175519 2.900760 1.096566 2.174818 4.258112 4.371973 2.674744 3.468259 5.076064 5.889446 5.639713 5.645661 6.614394 6.618112 5.994281 7.035971 3.119445 0.000000 8.569158 4.089444 5.317173 5.740175 6.838248 3.387840 2.196670 3.411930 1.092640 2.204321 4.690100 4.518753 2.906788 2.698137 5.185772 6.068639 5.356778 6.094449 6.364225 7.001112 6.624146 7.102134 4.060232 1.758084 0.000000 6.451218 4.234317 5.317496 6.100050 7.247658 3.126402 2.880473 2.180061 2.165285 1.092946 4.148185 2.590209 4.327334 2.903140 2.928288 6.150538 2.942807 4.034645 4.042555 4.901520 7.183661 4.884745 2.998086 3.050768 2.426706 0.000000 6.111697 3.880444 5.829137 6.291567 7.857453 3.336755 3.396432 2.202505 2.198491 1.091229 4.667489 3.148536 4.626538 4.106623 3.163774 6.901888 3.509339 3.701963 4.276301 4.436500 7.495450 4.670152 2.355707 2.433514 2.722986 1.753272 0.000000 8.655195 2.530638 2.072251 2.791721 4.134159 2.159787 3.561387 2.815010 4.537144 4.253102 1.090468 2.897449 4.325514 4.027157 4.252658 3.152443 5.424565 4.689348 6.667446 6.076114 3.931269 6.923265 3.022418 4.854242 5.501144 4.698938 4.995511 0.000000 8.753238 3.314316 2.049966 3.316645 3.928722 2.187658 2.925671 2.870081 4.100667 3.910857 1.085670 2.710999 3.865495 2.705875 4.203735 2.640572 5.013422 5.111186 6.385107 6.460771 4.196358 6.986578 3.627272 4.768060 4.825099 3.994382 4.887882 1.772630 0.000000 6.532403 4.229707 4.324972 5.419311 6.307421 2.932493 3.512132 2.175584 3.820631 2.826178 2.966617 1.093199 4.977458 3.163976 2.141098 5.025045 2.634849 3.402987 4.022341 4.565979 6.470356 4.791241 3.046913 4.658875 4.414754 2.471348 3.595329 3.248208 2.413393 0.000000 6.507273 3.728136 4.060858 4.955318 6.165317 2.889961 4.127135 2.176668 4.523103 3.518596 2.632205 1.093520 5.430535 4.287576 2.127192 4.980246 3.307337 2.715412 4.487053 4.064314 6.117119 4.768133 2.468403 5.051221 5.391450 3.652332 4.070863 2.276504 2.522063 1.762938 0.000000 10.615490 2.528456 3.521877 3.186153 4.535297 2.841066 2.193027 4.075543 2.832002 4.094927 3.752293 5.416801 1.091621 3.473229 6.589387 4.320899 7.357590 7.204582 8.540967 8.406278 3.872448 8.993612 4.369156 2.526498 3.342919 4.821019 4.726678 4.486456 4.446229 5.549243 5.728761 0.000000 10.866540 3.875789 4.204633 4.292495 4.978485 3.540274 2.154209 4.589417 2.737109 4.179604 4.386709 5.751007 1.094142 2.755255 6.893985 4.643512 7.364675 7.773392 8.567606 8.922946 4.746085 9.261537 5.201005 2.898996 2.675402 4.561866 4.932336 5.352241 4.702251 5.574543 6.262660 1.763628 0.000000 11.120459 3.273912 2.652429 2.718658 3.234398 2.999010 2.199456 4.441652 3.507694 4.627046 3.276344 5.419150 1.092997 2.722701 6.788252 2.976448 7.473722 7.623158 8.785776 8.912360 3.051256 9.414449 5.034707 3.728204 3.870788 5.046308 5.525054 4.224559 3.677479 5.251574 5.638385 1.772474 1.756760 0.000000 8.247756 4.180828 3.914667 4.973103 5.502390 2.764064 2.210741 2.886669 2.821551 2.759649 3.095574 3.006518 3.478027 1.091409 4.101909 4.346467 4.285620 5.364625 5.620202 6.486897 5.785782 6.574364 3.974362 3.865358 3.030859 2.320801 3.813121 3.981636 2.556764 2.270505 3.683733 4.354370 3.774806 3.737516 0.000000 9.893810 4.105571 2.928376 3.944359 3.990058 2.933509 2.193957 3.851973 3.491868 4.008602 2.831865 4.196097 2.715023 1.092932 5.540895 2.983709 5.940115 6.681533 7.307532 7.925793 4.442024 8.178227 4.821844 4.321719 3.717582 3.897779 5.092069 3.899420 2.419883 3.581024 4.538545 3.725211 3.073070 2.478524 1.766585 0.000000 9.587904 4.639063 4.397922 5.189782 5.514002 3.502685 2.164003 4.026020 2.734867 3.481561 4.070240 4.598962 2.754928 1.093512 5.650407 4.650005 5.767477 6.845995 7.011541 7.929227 5.771127 7.981924 5.012761 3.668494 2.453718 3.217541 4.448554 5.108527 3.781855 4.001599 5.282193 3.773243 2.557028 3.068381 1.762888 1.760089 0.000000 8.832701 0.965705 3.695730 3.461328 5.465858 2.003097 2.631085 2.649672 2.719411 3.147319 3.203374 4.092933 2.928925 4.116020 5.032759 4.948841 6.054341 5.289145 7.101328 6.452949 4.663954 7.255796 2.397208 2.204351 3.727186 4.160380 3.483202 3.440262 4.105974 4.667696 4.299259 2.375119 3.765653 3.582434 4.503774 4.582691 4.773098 0.000000 11.239675 4.808994 2.114199 3.178458 2.161336 4.073146 4.245666 5.234182 5.750133 6.063624 2.881081 5.235507 4.365804 3.758126 6.713796 1.078284 7.415489 7.621885 8.799800 8.973812 3.167470 9.479896 5.946432 6.343930 6.262795 6.117130 7.107615 3.511218 2.531330 4.781735 4.961107 5.035531 5.061922 3.559659 4.092141 2.775311 4.526948 5.638731 0.000000 4.874810 6.099574 6.673211 7.709088 8.630051 4.904379 5.128236 3.666588 4.766051 3.452939 5.315684 2.748408 6.650160 4.687446 2.152963 7.351536 1.084606 3.389211 2.141514 3.872375 8.786358 3.376427 4.308044 5.608841 5.008546 2.633583 3.703071 5.552905 4.793859 2.405407 3.610651 7.216226 6.979918 7.145269 3.663283 5.374947 5.103463 6.249783 7.028621 0.000000 10.708475 1.978821 2.050593 1.024656 3.197420 2.802785 3.532218 4.192025 4.590444 5.138510 2.670692 5.126753 3.203239 4.574627 6.446102 3.102609 7.571914 6.794102 8.795881 8.126961 2.166727 9.020807 4.205666 4.425379 5.478131 5.892881 5.804250 2.833412 3.679602 5.461104 4.867603 2.822704 4.254881 2.970352 5.156053 4.389015 5.384800 2.663735 4.082984 7.637346 0.000000 2.872451 7.966970 8.950881 9.889596 10.994949 6.992332 7.301383 5.528710 6.609544 5.184022 7.525633 4.696618 8.810351 7.050400 3.415710 9.727677 2.158466 3.869518 1.083073 3.405870 11.049747 2.152425 5.806934 7.252834 6.786092 4.537553 4.928273 7.576342 7.119175 4.709325 5.412616 9.239823 9.094115 9.426240 6.075156 7.812971 7.368684 7.961501 9.443937 2.471529 9.681440 0.000000 2.871171 6.933732 8.543881 9.076664 10.723995 6.662562 7.694871 5.222751 7.115460 5.683486 7.133988 4.681770 9.034795 8.165239 3.416981 9.647710 3.870824 2.156779 3.405258 1.083018 10.377268 2.154081 4.682466 7.260926 7.820690 5.849691 5.174992 6.637835 7.239992 5.518863 4.784972 9.020250 9.682552 9.636163 7.450999 8.817724 8.866658 6.916674 9.730617 4.955362 8.584799 4.297912 0.000000 13.210025 4.545523 3.193158 2.117070 2.160060 5.075789 5.334878 6.600374 6.624013 7.427039 4.547335 7.374299 4.457322 5.975762 8.805471 3.168577 9.850234 9.270270 11.151442 10.635112 1.078949 11.487227 6.775034 6.525733 7.282593 8.037717 8.205944 4.825095 5.241634 7.466556 7.044112 4.239682 5.233804 3.671486 6.749444 5.392897 6.596438 5.128913 4.192884 9.757453 2.624844 11.980518 11.119029 0.000000 4.873669 4.670961 6.117148 6.635352 8.282582 4.421156 5.672399 3.185843 5.443172 4.162553 4.745682 2.722663 6.942986 6.237003 2.154479 7.245639 3.388682 1.085362 3.871778 2.140248 7.925071 3.377016 2.602008 5.617069 6.336547 4.531215 4.022743 4.185090 4.971407 3.748864 2.578415 6.931681 7.728453 7.418599 5.656457 6.750489 7.093373 4.849615 7.409154 4.291614 6.190046 4.954834 2.471352 8.679232 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s4;s19;s20;s21;s18;/rC:-6.8287,-.2608,-.1963;1.9505,-.1506,-1.8089;3.5004,-1.101,.3426;4.2258,-1.1493,-.7989;5.6288,-1.2988,.8791;1.4914,.1576,-.4646;1.9634,1.5902,-.0217;-.0831,.2164,-.4713;.8725,2.4687,-.6749;-.4412,1.7244,-.4169;2.0293,-1.0199,.352;-.8194,-.6108,.6061;3.3624,1.9925,-.5069;1.9087,1.7405,1.5121;-2.32,-.5366,.4337;4.378,-1.2046,1.3414;-3.1122,.2584,1.2668;-2.9472,-1.249,-.5958;-4.4922,.3498,1.0839;-4.3228,-1.1728,-.7967;5.5056,-1.253,-.4487;-5.0799,-.3677,.0492;-.3761,-.1966,-1.4395;1.0623,2.5538,-1.7515;.8785,3.4839,-.271;-.828,1.9792,.573;-1.2212,1.9812,-1.1356;1.6574,-1.9578,-.0618;1.7495,-.9583,1.3992;-.5487,-.2503,1.602;-.5168,-1.6597,.5435;3.4824,1.8482,-1.5823;3.5192,3.0547,-.2964;4.158,1.4465,.0064;.9598,1.4125,1.9401;2.71,1.18,2.0002;2.0433,2.7933,1.7752;1.6811,.5466,-2.4204;4.0716,-1.209,2.3753;-2.6521,.8164,2.0751;3.7523,-.9596,-1.6875;-5.0957,.9683,1.7368;-4.7972,-1.7313,-1.5941;6.305,-1.2886,-1.1724;-2.3539,-1.877,-1.2527; 0.7190968 0.1014690 0.0974402 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= 1.20D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 6.76D-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= 639 638 638 639 639 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.50933535718 -1361.50933536 1 1.356320790508e+03 -7.093414108671e+03 2.411676046405e+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. 13957 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= 2.56D+02 6.96D+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= 4.03D+01 1.07D+00. 135 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 2.69D-01 4.85D-02. 135 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 1.19D-03 2.39D-03. 135 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 3.53D-06 2.05D-04. 119 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 6.64D-09 9.49D-06. 31 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 8.63D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 8.38D-15 6.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 828 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 303.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 383.365 -10.606 249.226 7.867 22.227 276.845 395.965 -13.507 275.120 10.760 31.157 325.533 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT104207.300S 2024-12-24T02:56:37.000 -101.56156 -19.15328 -14.47262 -14.45906 -14.36558 -10.30040 -10.29875 -10.26166 -10.25412 -10.24427 -10.19861 -10.19584 -10.19297 -10.19257 -10.19038 -10.18821 -10.18807 -10.18310 -10.17019 -10.16878 -10.16673 -10.16515 -9.47612 -7.24054 -7.23106 -7.23074 -1.16945 -1.05590 -0.97576 -0.93301 -0.90091 -0.86576 -0.84965 -0.80113 -0.79517 -0.76678 -0.75777 -0.71877 -0.71505 -0.69619 -0.69086 -0.68439 -0.64809 -0.63088 -0.61745 -0.60165 -0.58337 -0.57365 -0.55419 -0.54448 -0.52818 -0.51384 -0.50438 -0.49309 -0.48982 -0.47841 -0.47591 -0.46839 -0.45595 -0.44104 -0.43957 -0.43369 -0.42938 -0.42392 -0.42236 -0.40531 -0.39963 -0.39409 -0.38468 -0.37405 -0.37010 -0.36470 -0.36184 -0.35906 -0.35179 -0.35037 -0.33960 -0.33748 -0.32826 -0.32650 -0.32511 -0.31999 -0.29737 -0.27421 -0.25226 -0.07509 -0.03262 -0.02899 -0.01910 -0.01059 -0.00098 0.00393 0.00500 0.00861 0.01398 0.02074 0.02522 0.02709 0.03238 0.03362 0.03994 0.04407 0.04719 0.04957 0.05135 0.05614 0.06077 0.06181 0.06621 0.06727 0.07228 0.07474 0.08260 0.08456 0.08777 0.09073 0.09595 0.09950 0.10095 0.10316 0.10499 0.10844 0.11401 0.11719 0.12130 0.12197 0.12320 0.12547 0.12842 0.13232 0.13380 0.13531 0.13899 0.14194 0.14410 0.14682 0.14833 0.15458 0.15785 0.16333 0.16508 0.16708 0.16927 0.17065 0.17420 0.17726 0.17974 0.18202 0.18405 0.18531 0.18835 0.19274 0.19450 0.19648 0.19730 0.19900 0.20477 0.20762 0.21048 0.21119 0.21376 0.21589 0.21942 0.21974 0.22337 0.22676 0.22779 0.23184 0.23346 0.23424 0.23705 0.23867 0.24239 0.24401 0.24964 0.25264 0.25618 0.25812 0.26057 0.26332 0.26610 0.26792 0.27075 0.27659 0.28031 0.28120 0.28711 0.29012 0.29444 0.29631 0.29754 0.30241 0.30323 0.30653 0.31195 0.31944 0.32450 0.32532 0.33183 0.33450 0.33535 0.33948 0.33976 0.34694 0.34811 0.35664 0.35923 0.36559 0.37270 0.37618 0.37958 0.38148 0.39716 0.40452 0.40723 0.41843 0.42276 0.42990 0.43364 0.44391 0.44738 0.45205 0.45411 0.45952 0.46391 0.47900 0.48998 0.50062 0.50815 0.51027 0.51307 0.52422 0.53364 0.53763 0.54456 0.54869 0.55277 0.55449 0.56062 0.56479 0.57359 0.57862 0.58476 0.58710 0.59251 0.59648 0.59825 0.60102 0.61081 0.61871 0.62154 0.63023 0.63273 0.64439 0.64651 0.64846 0.65901 0.66372 0.66697 0.67261 0.67293 0.67733 0.68184 0.68627 0.69387 0.69825 0.70315 0.70648 0.70864 0.71115 0.71590 0.71689 0.72233 0.72690 0.73135 0.73666 0.74743 0.75055 0.75375 0.75730 0.76245 0.76947 0.77150 0.78188 0.78358 0.79004 0.79676 0.80707 0.80760 0.81233 0.82361 0.82991 0.83773 0.84271 0.84557 0.85677 0.86276 0.86390 0.86812 0.87240 0.87435 0.88439 0.89107 0.89861 0.90363 0.90658 0.91743 0.92505 0.92689 0.93851 0.94439 0.95686 0.96775 0.97233 0.98263 0.98957 1.00481 1.01974 1.02338 1.03768 1.04692 1.05496 1.06239 1.07336 1.07546 1.08175 1.08961 1.10102 1.11136 1.11773 1.13047 1.14286 1.14873 1.15374 1.16908 1.18711 1.19475 1.21125 1.21537 1.21961 1.23740 1.24869 1.25514 1.27102 1.28971 1.29479 1.30041 1.30145 1.31870 1.32923 1.35009 1.36299 1.36543 1.36859 1.38889 1.41648 1.42223 1.42873 1.44966 1.45638 1.46503 1.47004 1.48249 1.50073 1.50256 1.50793 1.51234 1.52096 1.52596 1.54669 1.54827 1.55918 1.56755 1.57044 1.57670 1.58532 1.59015 1.60042 1.60354 1.61354 1.61666 1.61829 1.62256 1.63313 1.63380 1.64278 1.65218 1.66048 1.66875 1.68028 1.68240 1.68718 1.69329 1.70027 1.70779 1.71277 1.71975 1.73133 1.74289 1.74569 1.75752 1.75970 1.76769 1.76944 1.77809 1.78686 1.79437 1.80437 1.80696 1.81525 1.81970 1.82418 1.84781 1.86033 1.86845 1.87673 1.88904 1.89545 1.89887 1.90960 1.91568 1.92048 1.92504 1.92834 1.94135 1.95223 1.95982 1.96845 1.97577 1.98159 1.99274 1.99915 2.00972 2.02429 2.03493 2.03943 2.05351 2.06311 2.07468 2.08514 2.09596 2.10365 2.11587 2.13298 2.15096 2.15731 2.16369 2.19639 2.20583 2.21408 2.21748 2.23770 2.24366 2.24980 2.26432 2.26655 2.27674 2.28322 2.29450 2.30476 2.31537 2.32212 2.32745 2.34421 2.36506 2.37057 2.39555 2.39843 2.40434 2.40817 2.41894 2.42873 2.43700 2.44382 2.44881 2.47964 2.48131 2.51070 2.51392 2.52130 2.53632 2.54238 2.55270 2.55685 2.56160 2.57350 2.58599 2.59144 2.60031 2.60918 2.61636 2.62559 2.62748 2.64436 2.64937 2.66069 2.66424 2.68061 2.68425 2.69091 2.70599 2.71791 2.72224 2.72693 2.73707 2.74445 2.75857 2.76915 2.77015 2.77957 2.78939 2.80058 2.81565 2.81667 2.82623 2.83642 2.83818 2.84741 2.85890 2.87814 2.88636 2.89171 2.89527 2.90747 2.91464 2.91808 2.92837 2.93623 2.94606 2.94889 2.97108 2.99047 3.00644 3.02793 3.04591 3.06821 3.07839 3.08929 3.10320 3.10910 3.12682 3.13099 3.14042 3.15415 3.18945 3.20494 3.21936 3.22371 3.26678 3.27215 3.29286 3.31037 3.34936 3.36900 3.38597 3.42779 3.46975 3.49569 3.49800 3.50809 3.59893 3.60462 3.64831 3.66919 3.68354 3.70789 3.74540 3.76233 3.78429 3.78929 3.80723 3.81255 3.83290 3.84856 3.85487 3.86102 3.88049 3.89001 3.90739 3.97785 3.98822 4.03160 4.08414 4.13005 4.14734 4.15005 4.18008 4.22367 4.28263 4.33855 4.34708 4.37311 4.43180 4.46154 4.74365 4.82955 4.83509 5.12226 5.18138 5.43314 5.46512 5.65609 9.77159 23.56482 23.74698 23.78778 23.86473 23.87080 23.89208 23.90726 23.91649 23.93610 23.95311 23.95810 23.98331 24.00706 24.02683 24.06472 24.09005 24.16980 25.82681 26.11494 26.59569 35.44207 35.48775 35.64276 49.97614 215.76318 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 0.324037 -0.338033 0.221421 -0.149792 -0.190105 0.552232 0.494210 0.220767 -0.541942 -0.687525 -0.717485 -0.331059 -0.565627 -0.735307 0.408504 0.082009 -0.243264 -0.833964 -0.833494 -0.507827 0.024558 0.841898 0.170472 0.166321 0.177973 0.181172 0.173335 0.253099 0.224483 0.165268 0.173768 0.171664 0.169726 0.155693 0.171745 0.146150 0.171446 0.308996 0.219586 0.153792 0.413906 0.178994 0.179265 0.221451 0.157482 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 0.324037 -0.029038 0.221421 0.264114 -0.190105 0.552232 0.494210 0.391239 -0.197648 -0.333018 -0.239903 0.007977 -0.068543 -0.245966 0.408504 0.301595 -0.089472 -0.676482 -0.654500 -0.328562 0.246009 0.841898 1.00000 6.34008202e+00 -8.09147178e-01 -5.20921195e-01 3.83364841e+02 -1.06055067e+01 2.49226240e+02 7.86735177e+00 2.22268287e+01 2.76844775e+02 -0.0026 -0.0018 -0.0015 8.4241 11.0417 31.2996 34.2938 39.7448 58.4722 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 32.9755 39.3995 57.9476 85.5216 96.3916 102.9261 121.8512 147.6050 157.4984 216.6075 231.4803 235.8832 264.5300 288.4482 307.1129 320.4018 330.5584 334.2607 354.5913 382.2288 397.7881 405.5142 411.5151 417.1519 421.1604 425.8259 462.6748 502.0970 532.9516 551.0780 590.8270 615.7969 637.6172 645.2286 651.8045 675.3693 681.7880 698.0406 729.4758 763.6111 805.0090 823.2232 839.8319 853.8234 868.1462 882.5460 914.9651 918.7113 934.7443 940.6984 963.0029 966.3620 968.1513 975.7362 988.2398 1000.3245 1021.7389 1026.7631 1029.3448 1053.2216 1061.4695 1079.5307 1092.8929 1098.3515 1114.6658 1124.0958 1145.2154 1146.9561 1173.9641 1200.7645 1204.5972 1216.3019 1227.2585 1237.4123 1248.4036 1257.4006 1276.6538 1281.4191 1300.2618 1318.3660 1322.7115 1336.7833 1343.4177 1350.1697 1362.7045 1374.2039 1379.1634 1390.0867 1412.7897 1423.0483 1434.5411 1449.5072 1450.1033 1479.9359 1482.9325 1491.2095 1499.8250 1504.4203 1511.6956 1513.9101 1516.8916 1526.8118 1530.8592 1572.1460 1612.3146 1629.7326 3019.6517 3033.5548 3037.4230 3041.0103 3048.0967 3052.5263 3076.9958 3084.5190 3089.9490 3093.7109 3094.0432 3095.1861 3110.9689 3114.6187 3164.6124 3171.5730 3172.1748 3196.9986 3198.4736 3270.5156 3287.5561 3430.2959 3808.9428 5.4079 7.2201 3.9416 5.3886 3.5002 4.3573 4.8996 6.9329 4.4052 2.1360 2.7909 2.3557 2.4089 4.2708 2.2859 1.4162 4.0208 3.1256 4.1466 2.6675 2.5756 2.2479 2.2474 1.6409 2.8137 3.2217 2.1398 2.8904 3.0766 2.7251 3.0968 3.7172 3.8567 6.8350 2.1722 4.0086 2.7538 1.7316 4.1036 3.5804 1.8040 3.0087 1.2490 2.2113 2.2602 2.3418 1.5026 1.9722 1.4391 1.6517 1.6769 4.2549 1.4731 1.6612 1.3602 1.9933 2.2613 4.1882 1.4693 2.7589 3.2100 2.4291 2.9092 2.3615 1.7715 1.7079 1.4172 1.4644 1.7732 1.9794 1.1379 1.7456 2.9839 2.0672 1.6816 1.7999 2.1023 1.9048 1.5653 2.4590 1.5241 1.5052 1.6497 1.3054 1.4445 1.4171 2.3982 1.5157 1.4731 1.2366 2.3367 1.2089 2.4697 1.0499 1.1401 1.0839 1.1490 1.0655 1.0686 1.1025 2.2458 1.0679 2.9514 2.9825 6.4823 5.7577 1.0669 1.0383 1.0465 1.0502 1.0659 1.0843 1.0945 1.1036 1.0994 1.1017 1.0862 1.0807 1.1014 1.0993 1.0899 1.0899 1.1032 1.0943 1.0947 1.1035 1.1040 1.0879 1.0663 0.0035 0.0066 0.0078 0.0232 0.0192 0.0272 0.0429 0.0890 0.0644 0.0590 0.0881 0.0772 0.0993 0.2094 0.1270 0.0857 0.2589 0.2058 0.3072 0.2296 0.2401 0.2178 0.2242 0.1682 0.2941 0.3442 0.2699 0.4293 0.5149 0.4876 0.6369 0.8305 0.9238 1.6765 0.5437 1.0773 0.7542 0.4971 1.2866 1.2301 0.6888 1.2014 0.5190 0.9498 1.0036 1.0747 0.7411 0.9808 0.7408 0.8612 0.9162 2.3411 0.8135 0.9318 0.7827 1.1752 1.3909 2.6015 0.9172 1.8031 2.1309 1.6679 2.0473 1.6785 1.2968 1.2715 1.0951 1.1350 1.4399 1.6815 0.9728 1.5215 2.6479 1.8649 1.5442 1.6767 2.0188 1.8428 1.5592 2.5182 1.5710 1.5847 1.7542 1.4021 1.5805 1.5768 2.6876 1.7256 1.7324 1.4754 2.8332 1.4965 3.0598 1.3548 1.4772 1.4201 1.5228 1.4208 1.4387 1.4888 3.0447 1.4668 4.0752 4.3432 9.9283 9.0101 5.7320 5.6298 5.6885 5.7221 5.8346 5.9528 6.1053 6.1862 6.1845 6.2125 6.1263 6.0999 6.2802 6.2833 6.4308 6.4591 6.5404 6.5900 6.5983 6.9546 7.0302 7.5424 9.1143 0.1361 0.2993 0.2847 0.1939 0.3554 0.8995 8.5645 1.0099 17.9142 6.1261 1.0559 3.2027 2.4724 2.1439 2.5774 5.5494 9.0664 2.3030 32.9258 25.3080 21.7847 7.1712 17.8044 90.3584 7.6787 9.1119 45.4279 23.2099 17.1941 11.2338 0.9220 33.7177 15.1090 0.1612 146.9681 19.2116 22.6904 71.8121 11.6524 4.0581 5.9650 30.5743 0.0757 84.4434 9.5495 15.2984 25.7226 16.8702 0.5303 3.7799 6.9428 10.6933 1.9676 4.6380 0.0799 6.3926 20.4853 58.3516 12.5812 8.5321 15.5802 37.1356 50.7554 20.4010 41.5303 7.0705 39.4528 145.2741 52.5088 14.7960 0.2573 1.7548 5.6411 7.7584 9.3401 11.8357 5.4146 14.3920 18.2941 4.4505 3.4689 4.9858 6.4071 8.8619 0.4111 154.3855 30.1197 25.8833 42.5826 13.0182 5.6762 7.8131 42.7182 1.2710 2.2852 17.4780 39.5670 14.0721 9.1281 5.3856 111.8603 12.1286 73.5034 17.8674 1.8331 3.2558 59.0480 25.9806 26.3636 64.5682 24.9958 10.1689 44.7346 23.2904 6.5451 69.1658 37.7115 52.3427 53.7539 37.6323 11.1283 11.3689 0.2996 3.0682 0.7887 28.0646 23.1993 635.9043 109.3533 0.01 0.16 0.07 0.05 -0.05 -0.02 0.03 0.03 0.03 0.06 0.06 0.05 0.03 0.12 0.08 0.00 -0.05 -0.03 -0.05 -0.03 -0.03 0.00 -0.11 -0.06 -0.08 -0.08 -0.06 -0.05 -0.12 -0.05 0.03 -0.02 -0.00 0.01 -0.15 -0.10 -0.06 0.02 -0.02 -0.08 -0.02 -0.04 0.01 -0.10 -0.05 0.01 0.07 0.05 0.05 -0.18 0.07 -0.04 0.05 -0.12 0.05 -0.10 0.11 -0.04 0.13 -0.09 0.05 0.11 0.08 0.01 0.05 0.03 0.04 -0.10 -0.08 -0.07 -0.10 -0.06 -0.11 -0.07 -0.08 -0.05 -0.14 -0.04 -0.07 -0.15 -0.04 0.07 -0.04 0.01 0.00 -0.01 -0.01 0.04 -0.22 -0.08 -0.01 -0.16 -0.17 -0.04 0.02 -0.01 -0.10 0.02 -0.01 -0.05 0.04 -0.01 -0.06 -0.09 -0.04 -0.05 0.04 -0.02 -0.16 -0.01 -0.04 0.04 -0.07 -0.03 -0.01 0.06 0.05 0.09 -0.29 0.12 0.07 0.04 0.04 0.09 -0.16 0.19 -0.08 0.24 -0.15 0.07 0.14 0.09 -0.08 0.11 -0.22 -0.07 -0.16 0.20 0.10 0.06 -0.05 -0.03 -0.02 0.02 0.03 -0.02 0.06 -0.07 -0.11 0.14 0.04 0.04 -0.06 0.05 0.02 -0.02 0.04 0.07 -0.13 0.10 0.06 -0.06 0.07 0.08 -0.14 -0.03 0.01 -0.06 -0.00 0.09 -0.15 0.08 -0.00 0.06 -0.03 0.01 -0.02 -0.00 0.10 -0.13 -0.10 -0.07 0.07 0.00 0.01 -0.04 -0.02 0.15 -0.16 -0.01 -0.05 0.05 -0.04 0.09 -0.07 0.01 -0.07 0.13 -0.04 -0.03 0.04 0.07 0.08 -0.14 0.16 0.08 -0.04 0.10 0.05 -0.04 0.01 0.08 -0.17 0.12 0.10 -0.19 -0.03 0.03 -0.10 -0.08 -0.00 -0.07 0.00 0.07 -0.15 -0.03 0.08 -0.16 0.13 0.00 0.07 0.09 -0.01 0.08 0.04 -0.02 0.10 -0.07 0.06 -0.07 -0.08 -0.04 0.02 0.02 -0.00 0.00 0.13 0.07 -0.05 -0.16 -0.09 0.05 0.02 -0.02 -0.03 0.09 0.01 0.03 -0.01 -0.14 0.13 -0.05 0.12 -0.08 0.05 -0.09 0.18 -0.03 0.23 -0.23 0.01 -0.05 -0.06 -0.04 -0.05 0.04 -0.00 0.01 0.03 -0.05 -0.07 0.00 0.01 -0.03 -0.04 -0.01 0.01 0.03 0.02 0.03 -0.04 -0.01 0.03 0.07 -0.00 0.01 -0.03 0.00 0.03 0.05 -0.00 0.04 0.08 -0.01 0.05 0.08 0.00 -0.01 -0.11 0.07 0.08 -0.04 -0.00 0.04 0.05 0.03 0.04 0.00 -0.06 -0.11 0.14 0.06 0.17 -0.08 -0.06 -0.14 0.11 0.06 0.15 -0.12 -0.04 -0.10 -0.04 0.00 -0.01 -0.02 -0.02 0.02 0.07 -0.05 -0.03 -0.04 0.02 0.03 -0.06 0.04 0.04 0.06 -0.03 0.01 0.08 -0.03 0.03 0.14 0.03 0.10 0.08 -0.02 0.08 0.08 0.00 0.05 0.12 -0.05 -0.03 -0.11 0.03 -0.01 -0.13 0.01 -0.01 -0.14 0.09 0.08 -0.00 0.09 0.11 -0.05 0.06 0.09 -0.08 -0.04 -0.07 0.01 0.07 0.10 0.01 -0.10 -0.21 0.23 -0.07 -0.10 0.01 -0.10 -0.26 0.18 0.11 0.26 -0.22 -0.06 -0.16 -0.07 0.10 0.29 -0.16 -0.06 -0.06 0.00 -0.04 -0.11 0.00 0.00 -0.09 -0.01 0.00 0.07 -0.02 0.04 0.25 -0.03 0.00 -0.10 0.02 0.07 -0.12 0.02 0.01 -0.03 0.03 0.12 -0.07 0.01 0.08 -0.01 -0.01 -0.01 -0.13 -0.01 -0.05 0.06 0.06 0.08 -0.16 0.03 0.06 -0.11 0.02 -0.04 0.09 0.01 0.02 0.03 -0.02 -0.07 0.07 0.00 -0.02 0.11 -0.02 -0.07 0.04 -0.01 -0.02 0.08 -0.04 0.02 0.28 -0.03 -0.05 0.04 -0.02 -0.02 -0.05 0.05 0.14 -0.07 0.02 0.16 -0.07 0.02 0.05 0.03 -0.03 0.11 0.01 -0.05 -0.00 -0.12 -0.03 -0.00 -0.16 -0.00 -0.07 0.10 0.05 -0.07 0.04 0.13 0.13 -0.28 0.05 0.05 -0.13 -0.09 0.08 -0.07 0.12 0.03 -0.04 0.01 0.02 -0.16 0.04 0.13 -0.12 0.02 -0.02 -0.09 0.01 0.03 -0.05 -0.02 -0.09 0.06 0.02 -0.03 0.05 -0.00 -0.09 0.01 -0.00 0.00 0.09 -0.05 0.02 0.44 -0.04 -0.00 0.13 -0.03 -0.06 -0.01 0.06 -0.00 -0.05 0.03 0.02 0.02 0.04 -0.01 -0.07 0.02 0.04 0.06 -0.01 0.01 0.01 0.02 0.05 0.01 -0.01 0.01 0.04 0.03 0.01 0.02 0.07 0.03 0.04 0.21 0.02 0.03 0.06 -0.03 -0.09 -0.10 0.02 0.01 -0.10 0.13 -0.01 -0.00 -0.03 -0.04 -0.11 0.05 0.10 0.02 0.01 0.01 -0.12 -0.07 -0.04 -0.08 0.01 0.04 -0.09 -0.08 -0.02 -0.04 -0.00 -0.05 -0.01 -0.04 0.01 -0.04 0.00 0.18 -0.03 -0.09 -0.01 0.05 0.07 0.03 0.05 0.19 -0.03 0.29 -0.07 0.11 0.35 0.01 0.01 0.11 0.03 0.08 0.06 -0.03 -0.23 -0.04 -0.05 -0.09 -0.23 -0.08 0.06 -0.12 0.05 -0.00 -0.06 0.05 -0.03 -0.20 0.19 -0.14 0.04 0.22 0.09 -0.05 -0.00 0.01 0.00 -0.02 -0.07 0.01 0.08 0.19 0.03 0.04 0.02 -0.14 -0.03 -0.13 0.02 0.04 0.07 -0.09 -0.11 -0.04 -0.01 -0.02 -0.11 -0.03 -0.10 -0.07 -0.08 -0.05 -0.02 0.03 0.08 0.01 0.09 0.08 0.01 0.01 -0.01 -0.13 -0.04 0.12 0.02 -0.13 0.03 -0.01 0.08 -0.04 0.01 0.08 0.03 -0.07 -0.00 -0.02 -0.04 -0.03 -0.02 -0.07 -0.12 0.07 0.02 0.10 -0.03 -0.00 0.01 -0.02 0.03 0.17 -0.15 0.05 0.07 -0.03 0.03 -0.03 0.16 0.10 -0.04 -0.03 0.05 -0.05 -0.03 0.04 -0.04 -0.03 0.05 -0.04 -0.04 0.04 -0.03 0.02 -0.12 -0.13 -0.04 0.03 -0.02 0.09 -0.14 0.01 0.07 -0.05 -0.02 -0.08 -0.03 -0.05 -0.12 -0.02 -0.18 0.05 -0.13 -0.22 0.05 0.00 0.15 0.12 0.05 0.11 -0.05 0.03 0.00 -0.04 -0.01 0.06 0.06 0.02 0.18 -0.05 0.04 0.16 -0.04 0.06 0.24 -0.17 0.04 0.02 -0.17 0.06 0.12 -0.18 0.05 0.05 0.10 0.01 0.08 0.24 0.21 -0.02 -0.02 0.06 -0.05 -0.07 -0.17 -0.02 -0.02 0.06 -0.04 -0.04 0.03 -0.02 -0.04 -0.21 -0.19 -0.04 0.03 -0.04 -0.06 -0.02 0.02 0.00 -0.06 0.05 0.08 0.06 0.05 0.06 0.27 0.03 0.08 -0.24 -0.04 0.02 -0.01 0.05 -0.01 0.02 -0.03 0.01 -0.04 0.04 -0.04 -0.03 -0.05 -0.01 -0.04 0.02 0.07 0.04 0.10 -0.03 -0.02 0.02 -0.02 0.03 -0.06 0.02 0.06 -0.04 -0.04 0.01 -0.02 0.10 -0.24 0.01 -0.04 0.04 -0.04 -0.04 0.02 -0.02 -0.04 0.05 -0.05 -0.04 0.03 -0.03 0.05 0.09 -0.03 -0.04 0.03 -0.03 0.03 -0.04 0.04 -0.07 -0.08 -0.06 -0.05 -0.01 -0.10 0.02 -0.03 0.03 -0.05 -0.08 0.05 0.07 0.01 0.16 0.09 0.09 0.10 -0.05 -0.03 0.03 -0.05 -0.03 0.03 -0.04 0.00 -0.06 -0.03 0.03 -0.09 -0.02 0.04 -0.06 0.03 0.05 -0.01 0.04 0.07 -0.05 0.01 0.07 -0.06 -0.03 -0.10 0.02 0.12 -0.47 0.02 -0.04 0.05 -0.04 0.01 0.47 0.09 -0.03 0.06 -0.05 -0.04 0.02 -0.02 0.03 0.20 -0.05 -0.05 0.01 -0.02 -0.12 0.12 -0.09 0.06 0.02 0.00 0.07 0.03 -0.01 0.07 0.01 -0.00 0.07 -0.01 -0.00 0.05 0.03 -0.01 0.09 0.02 -0.01 0.02 0.08 -0.04 0.13 0.05 -0.03 0.09 0.10 -0.07 0.06 0.03 -0.00 -0.05 0.08 -0.06 0.12 -0.03 0.02 0.06 0.04 -0.01 -0.08 -0.03 -0.01 0.07 0.02 -0.00 -0.12 -0.14 0.07 -0.13 -0.11 0.06 -0.14 -0.21 0.13 -0.15 -0.17 0.12 0.07 -0.02 -0.00 -0.15 -0.15 0.10 0.04 0.09 -0.05 0.16 0.05 -0.03 0.16 0.05 -0.03 0.06 0.11 -0.08 0.13 0.13 -0.10 0.06 0.03 0.01 0.06 0.04 0.00 -0.07 0.10 -0.06 0.00 0.09 -0.04 0.17 -0.10 0.04 0.12 -0.01 -0.04 0.09 0.01 0.10 0.03 0.09 -0.04 0.02 -0.00 0.02 0.11 0.03 -0.02 0.08 0.02 -0.01 0.07 0.03 -0.00 -0.12 -0.13 0.07 0.08 -0.00 -0.01 -0.13 -0.23 0.16 -0.15 -0.19 0.13 0.07 -0.05 0.00 -0.14 -0.10 0.04 -0.06 -0.04 -0.03 -0.01 0.06 -0.07 0.10 0.02 -0.09 0.20 -0.05 -0.02 0.05 -0.02 0.11 0.01 -0.01 -0.05 -0.03 -0.01 -0.01 -0.01 -0.06 0.03 -0.07 -0.01 0.06 -0.05 -0.07 0.03 0.09 -0.03 -0.14 -0.03 0.01 0.08 -0.07 0.06 -0.07 0.03 -0.09 -0.01 -0.04 0.05 0.07 0.02 0.05 -0.01 -0.07 0.06 0.04 -0.03 0.07 0.05 -0.07 0.06 0.00 -0.02 0.07 0.01 0.17 -0.10 0.10 -0.05 0.05 -0.00 -0.04 -0.09 0.05 -0.09 0.06 0.06 -0.10 -0.04 0.12 -0.06 -0.09 0.03 -0.05 -0.08 0.03 0.13 -0.02 -0.21 0.07 -0.13 -0.14 -0.03 0.06 0.06 -0.05 -0.00 0.14 -0.15 0.20 -0.10 -0.07 0.04 0.05 -0.02 0.01 -0.20 0.07 -0.17 0.02 0.09 -0.06 -0.06 -0.02 -0.09 0.04 -0.06 0.08 -0.03 -0.08 0.12 -0.04 -0.10 0.07 0.05 0.32 -0.17 -0.10 -0.09 0.06 -0.01 0.01 0.06 0.00 0.24 -0.18 0.17 -0.02 0.07 0.06 -0.01 0.00 -0.02 0.10 0.02 0.03 -0.03 -0.09 0.04 -0.06 -0.04 0.02 0.00 0.04 -0.02 0.04 0.00 0.01 0.01 0.02 0.01 0.03 -0.04 -0.05 -0.03 0.01 0.06 -0.01 -0.05 -0.09 -0.02 -0.01 0.04 0.01 0.02 -0.02 -0.05 0.09 -0.08 0.10 -0.03 0.01 0.00 0.03 -0.01 0.01 -0.05 0.02 -0.01 0.02 0.00 -0.00 0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.03 -0.04 0.05 -0.02 -0.01 -0.01 0.02 0.07 -0.09 -0.04 0.02 0.12 0.07 -0.09 -0.02 0.14 -0.12 -0.08 -0.12 0.05 -0.07 -0.16 -0.07 0.00 0.05 -0.03 0.02 0.04 0.02 0.07 -0.04 -0.02 0.01 0.04 -0.25 0.48 -0.16 0.07 -0.00 0.29 0.01 -0.16 -0.43 0.14 -0.13 0.05 0.17 0.01 -0.06 0.02 -0.03 0.05 0.09 0.01 0.02 0.04 -0.09 0.03 -0.01 0.02 -0.00 -0.10 0.02 0.05 -0.01 -0.01 0.03 -0.01 -0.02 0.03 -0.06 0.13 -0.04 -0.01 0.02 0.01 0.01 0.01 0.01 -0.05 -0.04 -0.02 0.01 0.18 0.05 -0.03 0.09 0.03 0.00 -0.05 -0.02 -0.04 -0.02 -0.02 0.00 -0.05 0.03 -0.02 -0.02 -0.06 0.01 0.03 0.13 -0.02 -0.01 -0.12 -0.00 0.03 0.02 0.00 0.03 -0.01 -0.03 -0.04 -0.05 0.09 -0.14 0.05 0.00 0.00 -0.01 0.03 0.10 0.03 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.04 -0.07 -0.01 0.01 -0.01 -0.01 -0.02 -0.08 -0.03 0.10 0.23 0.17 -0.03 -0.05 0.32 -0.22 -0.03 -0.19 0.12 -0.01 -0.27 0.10 -0.02 0.04 -0.04 0.03 0.01 -0.00 0.09 -0.03 0.02 0.04 0.04 -0.03 -0.23 -0.03 -0.12 0.02 -0.26 0.02 0.13 0.04 0.03 0.01 0.04 0.00 -0.27 0.02 0.27 -0.18 0.09 -0.11 -0.07 -0.03 0.07 0.15 0.04 0.01 -0.00 -0.01 -0.06 0.08 0.04 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.07 -0.18 -0.04 0.01 0.00 -0.02 -0.02 0.04 0.06 -0.01 0.07 0.04 -0.00 -0.08 -0.03 0.03 -0.05 -0.02 -0.00 0.03 0.02 0.00 0.02 0.05 0.00 0.04 0.02 0.01 -0.02 0.05 -0.03 0.02 0.04 -0.03 -0.03 -0.04 0.00 -0.02 -0.02 -0.00 0.01 0.08 -0.00 -0.02 -0.06 0.08 0.13 0.01 -0.00 -0.06 -0.02 -0.02 -0.04 -0.01 -0.01 -0.05 -0.04 0.01 -0.05 -0.04 0.00 -0.03 -0.08 0.01 -0.02 -0.07 0.03 0.02 0.02 0.00 -0.02 -0.08 0.03 -0.09 0.07 -0.00 0.10 0.06 -0.08 -0.00 0.11 -0.13 -0.00 -0.09 0.04 -0.08 -0.13 -0.04 0.01 -0.06 0.02 -0.07 -0.01 -0.08 0.11 0.06 0.05 0.02 0.18 -0.01 -0.17 -0.04 0.01 0.00 -0.20 -0.01 0.03 0.01 -0.06 0.54 0.01 -0.15 -0.16 0.05 0.50 0.10 -0.06 -0.08 0.06 0.05 -0.05 -0.05 -0.02 -0.03 -0.05 -0.04 0.06 -0.07 -0.03 -0.00 -0.02 -0.09 0.02 -0.02 -0.08 0.05 0.06 0.04 0.01 -0.05 -0.03 0.01 0.06 0.08 -0.08 -0.04 -0.01 0.01 0.01 -0.00 0.02 0.01 -0.00 0.01 -0.01 0.01 -0.02 -0.00 0.00 -0.00 -0.01 -0.01 -0.02 0.03 0.06 0.03 0.00 -0.04 0.01 0.05 -0.03 0.01 0.01 0.00 -0.01 0.10 0.10 -0.00 0.02 0.02 -0.04 -0.07 -0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 -0.03 -0.03 -0.04 0.05 -0.03 -0.03 -0.02 -0.06 -0.08 0.04 -0.06 -0.08 0.02 -0.00 0.01 0.02 -0.07 -0.09 -0.04 -0.01 0.09 0.05 -0.03 -0.04 0.07 0.02 -0.07 -0.01 0.11 -0.05 0.04 0.03 -0.07 0.01 0.00 0.01 0.02 -0.00 0.00 -0.13 0.22 0.09 0.07 0.11 0.24 -0.09 0.28 -0.03 0.07 -0.05 0.28 0.00 -0.15 -0.18 0.08 -0.42 0.01 0.16 0.17 -0.05 -0.41 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.07 -0.01 -0.03 0.03 -0.01 -0.01 -0.05 -0.08 -0.10 0.07 -0.07 -0.09 0.02 -0.01 0.01 0.09 -0.02 -0.02 -0.08 -0.02 0.01 0.07 0.13 -0.05 -0.06 0.10 0.01 -0.09 0.06 -0.00 -0.09 -0.02 -0.01 0.06 0.01 -0.02 0.10 -0.00 -0.01 0.06 -0.09 0.05 0.07 -0.08 -0.07 0.07 -0.10 -0.03 -0.01 0.02 -0.04 0.03 -0.09 0.10 0.12 0.06 0.04 0.12 0.01 -0.01 0.00 -0.12 0.10 -0.07 0.07 0.00 -0.03 -0.08 0.04 -0.02 -0.07 0.07 -0.01 0.04 -0.06 -0.00 0.07 -0.05 -0.10 -0.03 -0.01 -0.03 0.10 -0.09 0.05 -0.16 0.07 0.08 -0.13 -0.07 0.03 -0.05 -0.13 0.08 -0.05 -0.04 0.07 -0.12 -0.04 0.02 0.01 -0.06 -0.08 0.03 -0.06 0.02 -0.05 0.09 0.05 -0.08 0.14 0.22 0.03 0.06 0.02 0.08 0.01 0.12 0.15 0.13 0.22 -0.23 0.03 0.28 0.21 -0.05 -0.14 0.04 -0.02 0.16 0.23 0.03 -0.07 0.10 0.00 -0.05 -0.10 0.08 -0.10 0.12 0.01 0.00 0.07 -0.07 0.02 0.09 -0.08 -0.11 -0.09 -0.02 -0.04 -0.11 0.09 0.01 0.04 0.01 0.08 -0.02 0.02 -0.03 -0.00 -0.03 -0.02 0.00 -0.02 -0.04 -0.00 0.00 0.03 -0.02 0.00 0.00 0.00 0.01 0.04 -0.05 0.00 -0.04 -0.05 0.00 0.00 -0.07 0.06 -0.01 -0.02 -0.01 0.00 0.04 0.02 -0.03 0.11 0.00 0.04 -0.02 0.01 0.01 0.10 -0.05 -0.05 0.00 -0.02 -0.02 0.07 -0.05 0.04 0.07 -0.04 -0.03 -0.06 0.00 0.02 -0.07 0.01 -0.02 -0.01 0.00 -0.01 -0.12 0.03 0.04 -0.05 0.00 -0.06 -0.10 -0.01 -0.05 -0.04 -0.05 0.09 -0.12 0.11 -0.07 -0.07 0.15 -0.03 -0.01 -0.01 0.00 -0.02 -0.01 -0.03 0.12 0.01 -0.05 0.02 0.14 0.13 -0.26 0.07 -0.27 0.22 -0.37 0.02 0.44 0.30 0.10 -0.13 0.05 0.12 0.07 -0.03 -0.08 -0.00 0.02 0.05 -0.06 -0.01 -0.07 0.00 -0.03 -0.04 0.11 -0.07 -0.01 0.02 -0.02 -0.06 -0.09 -0.00 0.04 -0.11 0.03 -0.01 -0.01 0.01 0.07 0.11 -0.05 -0.01 0.01 0.01 0.00 -0.03 -0.04 -0.00 0.05 0.03 -0.03 0.03 0.02 0.00 -0.01 -0.01 0.01 -0.03 -0.03 0.01 -0.02 -0.02 0.01 -0.01 0.01 0.01 -0.04 -0.03 0.02 -0.02 0.07 -0.00 -0.03 -0.03 0.01 0.01 0.02 0.01 0.05 0.04 -0.02 -0.02 -0.02 0.01 0.03 -0.00 0.01 0.04 0.02 -0.01 0.02 -0.01 0.02 0.02 -0.00 -0.01 -0.02 -0.01 0.01 -0.02 -0.00 -0.03 -0.02 -0.01 -0.01 -0.03 -0.00 -0.01 0.01 0.00 -0.04 -0.11 -0.05 0.04 -0.02 -0.10 0.11 -0.03 0.10 -0.04 0.00 0.15 0.07 -0.03 -0.09 -0.07 -0.09 -0.05 0.00 0.03 0.01 -0.01 0.00 0.05 -0.04 0.35 -0.01 0.03 -0.01 0.32 0.02 -0.09 -0.14 -0.18 0.39 -0.07 -0.28 -0.33 0.04 0.41 -0.07 -0.03 0.16 0.07 0.00 0.04 0.05 0.03 -0.03 0.03 -0.01 -0.05 0.04 0.03 -0.02 -0.03 -0.01 0.03 -0.03 -0.01 -0.05 -0.06 -0.03 0.03 0.03 -0.00 -0.01 0.01 0.01 -0.07 0.18 -0.15 0.03 -0.10 0.18 -0.07 -0.07 0.13 0.12 0.02 -0.03 0.03 0.03 -0.08 -0.02 0.02 -0.08 0.00 -0.01 0.00 -0.06 0.04 -0.01 -0.03 -0.01 0.04 0.02 -0.00 -0.03 0.01 0.01 0.02 0.02 -0.03 -0.02 -0.04 -0.08 -0.08 0.01 0.02 0.01 0.15 -0.07 0.11 -0.02 0.02 -0.00 0.02 0.02 0.01 -0.02 -0.02 -0.01 0.02 -0.02 -0.01 -0.03 0.02 -0.02 -0.00 -0.03 -0.01 -0.02 -0.00 0.01 -0.11 0.12 -0.01 -0.06 0.01 0.06 0.02 -0.04 0.06 -0.07 -0.03 0.08 0.05 0.01 -0.09 -0.15 -0.01 -0.07 0.00 0.01 0.02 -0.01 0.00 0.03 0.20 -0.31 0.04 -0.04 0.03 -0.27 -0.05 0.11 0.24 -0.03 -0.15 -0.10 -0.02 -0.07 -0.10 -0.10 -0.09 -0.00 0.04 0.35 -0.01 0.28 -0.10 0.15 -0.04 0.03 0.00 -0.15 -0.06 0.17 -0.03 -0.02 -0.02 0.04 -0.03 -0.01 -0.11 0.09 -0.11 0.04 0.03 0.01 -0.03 -0.01 0.01 0.01 -0.16 0.00 0.00 -0.08 0.00 0.01 -0.05 0.00 0.02 0.02 0.00 0.03 0.01 -0.03 0.01 0.04 -0.04 -0.00 0.07 -0.01 0.01 0.07 0.00 0.00 0.09 -0.02 -0.01 -0.00 0.02 0.02 0.02 -0.01 -0.02 0.24 0.02 -0.02 -0.10 -0.03 0.00 -0.07 0.06 0.01 -0.05 -0.00 -0.01 -0.07 0.05 -0.01 -0.07 0.06 0.00 0.03 -0.03 0.01 0.04 -0.03 0.01 0.02 0.00 0.00 0.09 -0.07 -0.02 0.09 -0.02 0.02 0.09 0.00 0.04 0.05 0.04 -0.03 0.09 -0.03 0.03 0.08 -0.04 -0.05 0.01 0.03 0.01 0.01 0.02 0.03 0.01 -0.01 0.08 0.04 -0.04 0.11 0.05 0.06 -0.28 0.32 -0.18 0.03 0.47 0.21 -0.08 0.02 -0.09 -0.13 -0.27 -0.05 0.15 -0.15 0.08 0.15 -0.13 -0.03 0.01 -0.08 -0.00 -0.03 -0.10 0.08 -0.01 -0.08 0.00 0.01 0.03 -0.03 0.02 0.06 -0.05 0.02 0.06 0.00 -0.02 -0.11 0.09 -0.03 0.02 0.05 0.28 0.03 0.03 -0.00 0.03 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.05 -0.06 -0.02 -0.01 -0.03 0.03 -0.12 -0.04 0.02 0.02 -0.02 0.03 0.08 -0.01 0.03 0.01 0.03 0.05 -0.04 -0.04 -0.16 -0.05 -0.08 -0.04 -0.00 0.00 0.02 0.11 0.00 0.01 -0.01 -0.07 -0.01 0.08 0.06 -0.03 0.11 -0.05 -0.02 -0.08 0.08 -0.01 -0.07 -0.00 0.01 -0.01 0.01 0.01 -0.14 -0.07 0.09 -0.14 -0.08 -0.01 0.01 0.00 0.02 0.02 0.11 -0.10 0.17 -0.12 0.13 0.22 -0.01 0.01 0.06 -0.00 0.08 0.01 0.14 0.11 -0.09 0.02 0.05 -0.01 -0.10 -0.24 -0.04 0.08 -0.17 -0.11 -0.08 -0.21 -0.05 -0.10 0.01 -0.01 -0.12 -0.07 0.02 -0.04 -0.05 0.00 -0.19 -0.32 -0.15 0.01 0.01 -0.01 -0.16 -0.00 0.12 0.00 0.10 0.01 -0.12 -0.06 -0.11 0.17 -0.03 -0.10 -0.00 0.01 -0.02 0.12 -0.05 0.19 0.05 -0.02 -0.00 0.07 0.12 0.09 0.01 0.01 0.03 -0.01 0.01 0.02 0.02 -0.01 -0.01 -0.02 -0.00 0.07 -0.01 -0.02 0.05 -0.03 0.05 0.03 0.05 -0.06 -0.11 0.02 0.07 -0.01 -0.01 -0.11 -0.05 -0.05 0.05 0.01 -0.08 0.03 -0.10 -0.01 -0.07 0.04 -0.04 -0.04 -0.04 0.03 0.01 0.02 0.00 -0.03 -0.01 -0.05 -0.04 -0.03 0.01 0.02 0.03 -0.04 0.02 0.00 -0.01 -0.02 -0.01 0.01 0.04 0.02 -0.02 0.06 0.03 0.09 -0.29 -0.12 0.14 0.02 -0.33 0.08 0.15 -0.00 -0.00 0.08 0.01 0.10 -0.05 -0.29 -0.10 -0.36 -0.06 -0.12 0.10 0.01 0.03 0.07 0.06 -0.20 -0.06 -0.10 -0.17 0.07 -0.23 0.03 0.15 -0.14 -0.02 -0.07 0.02 -0.03 -0.14 0.00 0.03 -0.09 0.12 -0.21 -0.05 0.03 0.06 0.01 0.03 0.05 -0.06 -0.01 -0.02 0.04 0.04 0.03 0.03 0.04 -0.10 0.04 0.02 -0.03 -0.03 -0.03 -0.07 -0.06 -0.04 0.10 -0.00 0.03 -0.02 -0.00 0.02 0.01 0.00 0.00 0.02 0.00 0.00 0.02 -0.00 0.00 -0.05 -0.02 0.01 -0.02 -0.01 0.01 -0.08 0.01 -0.08 -0.04 -0.03 -0.03 -0.05 0.00 -0.02 -0.02 -0.03 -0.00 -0.09 0.00 -0.09 0.00 -0.00 0.06 0.14 0.04 0.00 -0.09 0.04 0.04 0.02 0.00 -0.00 -0.09 0.03 0.05 -0.03 -0.03 0.05 -0.07 -0.01 -0.01 0.00 -0.01 -0.05 0.02 -0.00 0.00 0.03 0.01 -0.06 -0.03 0.05 -0.11 -0.02 -0.08 -0.04 -0.03 -0.01 -0.09 -0.00 -0.03 0.01 -0.07 0.05 0.01 0.02 -0.04 -0.02 -0.02 -0.06 0.00 0.03 -0.06 -0.10 -0.13 -0.01 -0.18 0.13 0.03 0.07 -0.04 0.00 0.09 -0.03 0.02 0.13 0.21 0.01 0.13 0.24 0.10 -0.09 0.14 0.06 -0.06 0.59 0.36 0.16 0.03 -0.00 -0.00 -0.10 0.02 0.07 0.01 -0.01 0.01 -0.15 -0.06 -0.04 0.01 -0.01 -0.06 0.02 -0.01 -0.00 0.03 -0.05 0.12 0.04 -0.02 -0.01 0.07 -0.01 -0.01 -0.00 0.00 -0.02 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.00 0.02 -0.04 -0.03 0.00 -0.05 -0.02 -0.01 -0.01 -0.07 0.01 -0.01 -0.04 -0.02 0.05 -0.00 0.08 0.04 -0.03 0.12 0.08 0.03 -0.06 0.05 0.03 -0.07 -0.04 -0.02 -0.06 -0.07 -0.01 -0.00 -0.01 0.02 -0.07 -0.02 -0.05 -0.04 -0.07 0.03 0.06 0.03 -0.06 0.01 0.03 0.01 0.01 0.00 0.00 0.06 0.04 -0.04 -0.03 0.01 -0.12 0.01 -0.02 -0.07 0.01 0.00 0.04 -0.08 0.09 -0.11 0.00 0.13 -0.07 0.05 0.16 0.05 0.19 0.04 -0.21 0.43 0.01 0.11 0.14 0.43 0.14 -0.05 0.06 0.07 -0.07 0.09 -0.06 -0.10 0.13 0.04 -0.03 -0.00 0.03 -0.12 -0.10 0.11 -0.09 -0.00 0.28 0.09 0.02 -0.02 0.00 -0.02 0.09 -0.13 -0.03 0.01 0.01 -0.01 0.09 0.09 0.04 -0.15 0.03 0.08 0.02 0.01 0.01 -0.11 -0.04 -0.13 -0.05 -0.01 -0.01 0.00 -0.08 -0.02 0.01 0.02 0.04 -0.02 0.02 0.03 0.02 -0.02 -0.02 -0.01 -0.05 -0.01 -0.02 -0.02 0.03 0.00 0.02 -0.06 -0.01 0.02 0.07 -0.00 0.01 0.03 -0.01 -0.13 -0.09 0.05 0.09 -0.01 -0.04 -0.02 -0.00 -0.01 0.14 0.02 0.05 -0.02 -0.02 0.03 0.01 0.02 0.04 -0.05 -0.00 0.02 -0.01 -0.01 0.04 0.02 -0.00 0.01 0.01 0.03 -0.01 -0.01 -0.01 -0.00 0.04 -0.00 -0.01 0.03 -0.06 -0.02 0.10 0.08 0.00 -0.01 0.15 0.01 -0.07 0.05 -0.02 0.06 0.06 0.13 -0.10 -0.31 -0.12 -0.35 -0.10 0.01 0.27 -0.06 0.13 0.10 0.16 -0.04 -0.03 0.00 -0.05 -0.01 -0.03 -0.02 0.01 -0.00 0.06 0.01 0.09 0.11 0.34 0.06 -0.22 0.21 -0.14 0.36 0.12 0.06 0.06 0.01 0.03 0.05 -0.07 0.01 -0.06 0.03 0.05 0.08 0.04 0.01 0.00 -0.01 0.04 -0.03 -0.03 -0.04 -0.01 -0.02 -0.03 -0.04 0.01 -0.00 0.02 0.00 0.08 -0.00 0.02 -0.02 0.01 0.01 -0.02 -0.02 0.00 0.00 0.00 0.03 0.06 -0.00 0.02 -0.02 0.02 0.03 0.05 -0.02 0.03 -0.02 -0.02 0.03 -0.01 0.00 0.00 0.01 0.03 -0.04 0.01 0.01 -0.05 -0.08 -0.05 -0.08 -0.03 0.03 0.00 0.01 -0.02 0.01 -0.02 0.02 -0.01 0.01 0.03 0.05 -0.02 0.02 0.02 -0.03 0.02 -0.03 0.03 0.00 -0.00 0.00 -0.01 -0.03 0.01 0.06 0.02 0.05 -0.03 0.04 -0.02 -0.01 0.03 -0.01 -0.08 0.08 -0.05 0.01 -0.04 -0.07 0.00 0.03 -0.06 0.01 -0.09 0.02 0.04 -0.16 0.05 0.00 -0.04 -0.11 0.01 -0.10 -0.07 0.05 -0.05 -0.14 -0.01 -0.05 -0.06 -0.07 -0.09 -0.10 -0.09 -0.14 -0.03 -0.03 -0.11 0.08 0.71 0.39 0.22 -0.04 0.01 -0.02 -0.00 -0.02 0.03 -0.00 0.02 -0.01 0.03 0.06 -0.06 0.04 -0.06 0.04 0.01 -0.01 0.01 0.04 0.10 -0.05 -0.02 -0.00 -0.01 0.01 -0.01 0.02 -0.00 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 0.00 -0.01 -0.00 0.01 0.00 0.00 0.01 0.02 0.02 0.02 -0.00 -0.02 -0.02 -0.02 -0.02 -0.01 0.02 -0.01 -0.02 -0.01 0.00 -0.00 0.05 0.15 -0.15 -0.02 -0.15 0.10 -0.00 -0.15 0.13 0.02 0.16 -0.10 -0.00 0.00 0.00 -0.00 -0.00 0.03 0.01 -0.01 0.02 -0.02 0.03 0.00 -0.02 0.00 0.02 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 0.01 0.03 0.02 0.06 0.00 -0.04 -0.02 0.02 -0.02 -0.04 -0.01 -0.03 -0.01 -0.02 -0.03 -0.02 -0.03 -0.03 -0.01 -0.02 -0.03 0.02 0.24 0.13 0.07 -0.01 0.00 -0.01 0.10 0.34 -0.30 -0.00 0.01 -0.00 -0.01 -0.31 0.28 0.04 0.34 -0.25 0.00 -0.00 0.00 -0.07 -0.33 0.22 0.12 -0.01 0.02 0.06 -0.03 -0.02 -0.01 0.01 -0.00 -0.02 0.02 -0.00 -0.02 -0.01 -0.01 0.06 -0.02 -0.01 0.08 -0.00 -0.04 0.04 -0.04 0.06 0.05 0.06 0.13 0.07 -0.03 0.03 0.02 -0.03 -0.03 -0.09 -0.03 0.04 0.07 0.03 -0.10 -0.17 0.05 -0.07 -0.10 0.01 -0.01 -0.02 0.01 -0.00 -0.08 0.01 0.02 -0.08 -0.03 -0.01 -0.07 0.01 0.01 -0.06 -0.01 -0.03 -0.02 -0.00 -0.01 0.01 0.02 -0.01 0.05 -0.04 0.06 0.01 0.33 0.14 0.02 -0.05 0.39 -0.05 -0.05 -0.01 0.13 -0.04 -0.04 0.03 -0.02 -0.07 -0.02 -0.06 -0.04 -0.15 -0.05 0.06 -0.12 -0.04 0.06 0.01 0.02 -0.10 0.05 0.04 -0.13 0.12 0.06 -0.14 -0.24 0.02 -0.25 -0.25 0.11 0.14 -0.31 0.08 -0.09 0.14 0.04 0.02 -0.02 0.02 -0.00 -0.07 -0.02 0.03 -0.03 0.05 0.01 -0.11 -0.02 0.00 -0.10 0.00 -0.01 -0.02 -0.01 -0.01 -0.06 -0.05 0.03 -0.01 -0.00 0.00 -0.07 0.06 -0.07 0.00 -0.02 -0.02 0.01 -0.01 -0.02 -0.01 0.00 0.01 -0.00 -0.04 -0.02 0.01 -0.07 0.07 0.02 -0.02 -0.06 0.08 -0.08 0.02 0.08 -0.02 0.02 0.01 0.06 0.08 0.01 0.05 -0.04 -0.08 0.01 -0.08 -0.06 0.01 0.08 0.01 0.02 -0.02 -0.01 -0.02 -0.01 0.00 -0.03 0.02 0.01 -0.02 0.02 0.01 -0.00 0.00 0.01 -0.01 0.01 0.02 0.01 0.01 0.01 0.05 -0.03 0.01 -0.00 -0.07 0.11 -0.14 0.01 0.11 -0.05 -0.05 0.16 -0.08 0.06 0.04 0.06 0.09 -0.09 -0.03 0.38 0.12 0.35 0.10 0.01 0.14 -0.07 0.01 0.05 0.06 -0.21 -0.01 -0.09 -0.18 0.05 -0.17 0.05 0.12 -0.17 -0.11 0.09 0.05 -0.11 0.02 0.18 -0.04 0.03 0.00 0.29 0.34 0.09 -0.04 -0.03 -0.02 -0.00 -0.07 0.06 0.03 -0.03 -0.03 0.01 -0.03 0.03 0.00 -0.05 0.04 0.03 0.03 0.03 -0.00 -0.06 0.05 -0.01 -0.01 0.01 -0.09 -0.02 0.05 -0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.00 0.00 0.04 0.05 0.06 0.02 0.09 0.00 0.09 -0.02 0.00 -0.07 0.02 -0.04 0.00 -0.09 0.01 0.02 -0.00 -0.02 0.01 0.05 -0.06 0.06 -0.02 -0.01 -0.01 -0.04 0.02 0.03 0.16 -0.12 -0.01 0.01 0.00 -0.00 -0.04 0.04 0.00 -0.04 0.04 -0.00 -0.05 0.04 0.00 -0.05 0.04 -0.01 -0.01 0.00 0.03 0.17 -0.14 0.16 -0.05 -0.01 -0.08 -0.02 -0.04 -0.16 0.03 -0.08 0.05 -0.13 0.04 -0.07 -0.15 0.07 0.03 0.07 -0.19 -0.02 -0.17 -0.02 -0.01 0.04 -0.05 -0.07 0.02 -0.03 0.02 -0.06 -0.01 0.20 -0.04 -0.02 -0.00 -0.11 -0.02 -0.02 -0.09 -0.04 -0.03 -0.12 -0.03 -0.00 -0.08 0.17 -0.16 -0.07 0.02 -0.02 0.02 -0.00 -0.04 -0.25 0.21 -0.01 -0.03 -0.01 -0.04 -0.28 0.21 -0.03 -0.28 0.22 -0.01 -0.03 0.00 -0.03 -0.26 0.22 0.04 0.00 0.00 -0.01 -0.13 -0.09 0.00 0.00 0.02 -0.02 -0.02 0.02 0.00 0.01 -0.01 0.06 0.09 -0.05 -0.00 0.14 0.11 0.06 -0.01 -0.01 -0.02 0.03 -0.05 0.02 -0.03 -0.01 0.02 0.09 -0.10 0.02 -0.02 0.02 -0.01 -0.04 -0.04 -0.00 0.01 0.21 -0.03 -0.06 0.05 0.00 -0.02 0.02 -0.05 0.00 -0.01 -0.04 0.01 0.00 -0.04 0.03 -0.02 -0.04 0.02 -0.02 -0.02 0.01 -0.01 -0.04 -0.06 0.04 0.07 -0.03 -0.01 0.05 -0.22 -0.06 -0.13 0.12 -0.29 0.07 -0.05 0.01 -0.03 -0.06 0.04 0.02 0.15 -0.22 -0.07 0.00 -0.12 0.02 0.02 0.01 0.04 -0.01 0.05 -0.19 -0.19 -0.04 0.24 -0.04 -0.20 -0.03 -0.14 -0.11 -0.01 -0.03 0.17 -0.01 -0.07 0.13 0.02 -0.02 0.34 0.23 -0.07 -0.13 0.02 -0.04 0.02 -0.05 0.09 -0.07 -0.05 -0.01 0.03 -0.04 0.12 -0.11 -0.02 0.13 -0.10 -0.03 0.04 -0.02 -0.03 0.09 -0.07 0.00 -0.00 0.00 0.11 -0.04 -0.12 0.00 0.00 0.01 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 0.03 -0.01 -0.07 -0.05 -0.06 0.02 0.01 0.05 0.16 0.01 -0.02 0.01 -0.05 0.09 -0.00 0.01 0.04 -0.04 -0.01 -0.07 0.09 -0.11 -0.04 0.03 0.04 0.03 0.03 0.01 0.08 -0.08 0.00 -0.00 0.01 0.00 0.00 -0.02 -0.00 0.00 -0.02 -0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.01 0.01 -0.00 0.01 0.09 -0.06 -0.08 0.05 0.18 0.03 -0.12 0.01 0.12 0.01 -0.07 -0.25 0.27 -0.13 0.11 -0.05 -0.23 -0.00 0.00 0.05 -0.01 0.16 -0.06 -0.06 -0.30 0.19 -0.08 -0.08 -0.13 -0.10 -0.04 0.04 -0.14 -0.03 0.02 -0.10 -0.01 0.04 0.06 0.08 0.13 0.09 0.09 0.02 0.07 0.06 -0.11 0.19 -0.01 -0.12 0.01 -0.01 0.01 -0.01 -0.14 0.08 -0.03 0.07 0.03 -0.02 -0.21 0.17 -0.06 -0.20 0.17 -0.02 0.03 -0.01 -0.04 -0.15 0.09 -0.02 0.00 -0.00 0.02 -0.00 -0.02 -0.00 0.00 0.01 0.01 -0.01 0.01 0.02 -0.01 -0.00 -0.00 0.02 -0.03 0.13 -0.02 0.04 -0.11 0.06 -0.01 -0.06 -0.17 0.08 -0.20 0.01 0.03 -0.04 0.01 -0.01 -0.03 0.03 -0.02 0.22 0.06 -0.07 -0.03 0.01 0.06 -0.00 0.01 -0.01 0.02 -0.01 -0.00 0.02 0.01 0.00 0.03 -0.01 -0.01 0.02 0.00 0.01 0.03 -0.01 0.00 0.01 0.01 -0.00 0.03 0.01 0.00 -0.10 0.08 -0.03 -0.15 -0.41 0.04 0.00 -0.06 -0.19 -0.44 0.06 -0.08 0.02 0.04 -0.20 -0.03 -0.01 0.03 -0.03 0.07 -0.01 -0.03 0.06 -0.03 -0.00 0.04 -0.01 0.15 0.05 -0.08 0.21 0.06 -0.08 0.25 0.06 -0.12 -0.11 0.00 -0.13 -0.11 0.04 0.24 -0.14 0.03 0.05 0.00 -0.04 -0.05 0.03 -0.02 0.00 0.04 -0.00 -0.00 0.02 -0.00 0.01 0.02 -0.01 0.03 0.03 -0.01 0.01 0.01 0.03 -0.01 0.05 -0.01 0.01 0.00 -0.00 0.00 0.02 0.00 -0.03 -0.04 -0.24 -0.01 0.04 0.33 0.03 0.02 0.05 -0.01 0.03 -0.01 -0.02 -0.00 0.02 0.01 0.02 0.01 0.01 -0.02 0.02 -0.01 -0.01 0.01 -0.00 -0.07 -0.05 0.03 0.01 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.02 0.00 -0.00 0.00 0.02 0.06 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.15 -0.02 -0.01 -0.00 0.00 0.01 0.02 0.01 -0.02 -0.02 -0.01 -0.02 0.03 -0.04 -0.03 0.02 -0.01 -0.01 -0.02 -0.02 -0.22 -0.03 0.13 0.00 0.09 0.04 0.00 -0.03 0.02 -0.02 -0.01 -0.01 -0.02 -0.03 -0.00 0.05 -0.01 -0.02 -0.03 -0.04 -0.01 -0.00 -0.00 0.02 0.00 -0.01 0.01 0.01 -0.01 0.05 0.02 0.01 -0.02 0.06 0.28 0.01 -0.00 0.00 -0.01 -0.02 -0.52 -0.09 0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.05 -0.57 -0.05 -0.01 0.00 -0.01 0.06 -0.00 0.01 -0.04 0.02 -0.03 0.02 -0.03 -0.01 -0.03 0.00 -0.03 -0.06 -0.03 0.01 0.12 -0.02 0.06 0.00 -0.07 -0.01 0.16 0.12 0.04 -0.08 -0.08 0.03 -0.09 0.02 0.03 0.13 -0.06 0.06 0.17 0.10 -0.09 -0.04 -0.03 0.02 0.00 -0.02 -0.06 0.07 -0.02 0.02 -0.04 0.05 0.01 -0.08 -0.07 -0.04 -0.06 0.00 0.06 -0.09 0.01 -0.06 -0.06 0.07 0.02 -0.04 0.01 0.01 -0.12 -0.03 0.02 0.21 0.16 0.01 -0.17 -0.18 0.01 0.06 -0.04 -0.07 -0.31 0.06 -0.07 0.04 -0.15 -0.17 0.09 -0.06 0.10 0.16 -0.04 0.06 0.19 0.04 -0.07 0.21 0.12 -0.17 0.00 -0.00 0.02 -0.06 -0.03 0.06 -0.04 -0.02 0.04 -0.00 0.02 -0.03 0.00 0.03 -0.01 -0.01 0.00 -0.14 -0.16 0.04 0.04 -0.08 0.13 -0.00 -0.16 0.04 -0.07 -0.05 0.25 0.02 -0.03 0.13 -0.13 -0.01 0.16 -0.08 -0.01 0.05 0.04 -0.13 0.05 -0.04 -0.01 0.02 0.02 -0.00 0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.00 -0.00 -0.01 -0.04 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.09 0.00 -0.01 -0.00 -0.26 -0.11 -0.20 0.30 -0.15 -0.13 -0.29 0.15 0.13 0.27 0.11 0.20 0.00 -0.00 -0.00 0.00 0.08 0.09 0.00 0.00 -0.03 0.02 0.03 -0.00 -0.00 0.00 0.01 0.04 -0.03 0.01 -0.00 0.01 0.02 -0.00 0.00 -0.01 -0.02 -0.00 -0.00 0.03 -0.14 0.00 -0.05 -0.04 -0.14 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.03 -0.00 -0.15 -0.16 -0.22 0.01 -0.04 -0.01 -0.20 0.17 0.19 0.16 0.14 0.24 0.00 -0.01 -0.00 0.22 -0.18 -0.18 -0.02 0.00 -0.00 0.00 -0.00 -0.05 -0.00 -0.12 -0.01 0.00 -0.02 -0.02 -0.01 -0.15 0.00 -0.00 -0.03 0.00 -0.00 0.04 0.01 -0.01 -0.01 0.00 -0.02 0.05 -0.03 0.00 0.01 -0.01 -0.01 -0.07 0.03 -0.04 -0.01 0.01 0.02 0.01 -0.01 0.00 -0.00 0.04 -0.02 0.00 -0.00 0.01 0.18 0.00 0.01 0.01 0.01 0.02 -0.01 -0.01 0.02 0.01 0.01 0.02 -0.01 -0.01 0.02 0.06 0.01 0.03 -0.00 0.01 -0.02 -0.01 0.00 -0.00 0.06 -0.03 -0.06 0.05 -0.02 0.06 0.01 0.01 -0.05 0.00 0.04 -0.07 -0.08 0.12 0.04 0.01 0.04 -0.05 -0.02 0.01 -0.06 -0.01 0.01 0.01 -0.02 -0.01 0.07 0.01 -0.03 0.00 -0.01 -0.01 0.00 -0.01 0.02 -0.00 -0.04 0.00 0.02 -0.02 0.10 -0.02 0.03 -0.01 0.04 0.52 0.01 0.04 -0.01 0.01 0.02 0.68 0.10 0.01 0.01 0.01 0.01 -0.00 -0.00 0.05 0.27 0.04 0.04 -0.01 0.00 0.06 -0.00 0.01 -0.01 0.00 0.10 -0.04 -0.04 0.01 0.03 -0.01 0.03 0.04 -0.14 -0.01 -0.08 0.06 -0.04 0.01 -0.03 -0.00 -0.05 -0.03 -0.06 0.05 -0.03 0.02 0.01 -0.01 -0.00 -0.16 0.08 -0.05 0.16 -0.07 0.07 0.02 0.01 -0.01 -0.01 -0.00 -0.02 0.11 -0.03 0.03 0.05 0.07 -0.01 -0.04 -0.01 -0.13 -0.05 0.11 0.02 -0.06 -0.10 -0.04 -0.08 0.02 0.09 0.05 0.10 -0.01 -0.13 0.08 -0.07 -0.11 -0.07 -0.02 0.06 -0.03 0.03 0.05 -0.03 0.03 0.05 -0.05 0.02 0.01 0.11 0.04 -0.14 0.11 -0.13 -0.17 0.02 -0.05 0.19 0.01 0.03 0.17 -0.06 0.11 0.03 0.04 -0.01 -0.05 0.02 0.01 0.05 0.05 -0.02 -0.01 0.01 -0.02 -0.02 0.02 0.02 -0.03 0.01 -0.05 0.08 -0.05 0.01 0.12 0.30 0.01 -0.16 0.01 -0.07 0.05 -0.38 -0.04 -0.01 -0.20 0.11 -0.03 -0.14 0.17 0.04 0.29 -0.03 -0.18 0.05 -0.03 0.03 -0.00 0.00 0.01 0.02 -0.06 0.01 0.05 -0.01 0.00 -0.01 -0.03 0.01 0.12 0.01 -0.06 -0.09 -0.01 0.00 0.06 0.01 -0.05 -0.02 -0.03 -0.03 0.09 -0.05 -0.03 0.05 -0.02 -0.01 -0.14 0.09 0.07 -0.05 0.06 0.08 0.03 -0.03 -0.01 0.01 0.07 0.05 -0.03 0.03 -0.01 -0.06 -0.01 -0.01 0.01 -0.08 -0.02 0.07 -0.00 -0.03 -0.06 -0.01 -0.04 -0.00 0.06 0.00 -0.10 0.01 -0.06 0.06 -0.05 -0.13 -0.03 -0.01 -0.01 0.12 -0.05 -0.08 0.08 -0.03 0.09 0.02 0.03 -0.11 0.08 0.09 0.04 -0.23 0.26 0.08 0.01 0.10 0.10 -0.01 0.04 0.09 -0.04 0.06 0.05 0.00 -0.03 0.14 0.03 -0.06 0.07 0.00 -0.04 -0.01 -0.04 0.04 -0.01 -0.04 0.03 -0.01 -0.02 0.18 -0.05 0.06 0.02 -0.05 -0.29 -0.02 -0.07 0.02 -0.05 0.04 0.54 0.05 -0.01 -0.15 0.09 -0.02 -0.12 0.12 0.01 -0.25 0.03 -0.09 0.04 -0.03 0.00 -0.00 0.00 -0.03 -0.02 0.05 -0.01 -0.07 0.00 0.01 0.01 -0.01 0.04 0.08 0.00 -0.01 0.08 0.01 0.00 -0.03 -0.00 -0.00 -0.00 -0.01 0.04 -0.06 0.04 0.02 -0.03 0.01 -0.05 0.10 -0.06 0.01 -0.00 -0.00 -0.03 -0.01 0.01 -0.00 -0.01 -0.05 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.09 0.01 -0.01 -0.00 0.00 0.03 -0.02 -0.01 0.04 -0.08 0.04 0.06 -0.05 0.02 -0.02 -0.04 -0.01 0.07 0.01 -0.03 -0.10 0.18 -0.19 -0.10 0.01 -0.07 0.01 0.02 -0.01 0.00 -0.00 0.02 -0.02 0.01 0.01 -0.09 -0.00 0.02 -0.02 0.02 0.02 -0.00 0.02 -0.03 0.00 0.03 -0.01 -0.01 0.01 -0.11 0.04 -0.05 -0.02 0.03 -0.07 0.00 -0.01 -0.00 0.00 0.04 0.84 0.13 0.00 0.00 -0.01 0.00 0.01 -0.00 0.01 -0.23 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.02 0.05 -0.08 -0.01 -0.05 0.03 -0.01 -0.07 -0.00 0.00 0.06 0.03 0.03 -0.00 -0.01 -0.00 -0.05 -0.01 -0.06 0.02 -0.02 0.02 -0.02 0.03 -0.00 0.24 0.05 -0.03 -0.03 -0.02 -0.02 -0.02 -0.01 0.01 0.00 -0.01 -0.03 -0.07 -0.17 0.14 -0.03 0.01 0.04 0.01 0.13 -0.04 0.03 0.08 -0.10 -0.02 -0.08 0.11 -0.01 -0.13 0.06 -0.07 0.00 -0.00 0.07 0.15 -0.12 0.03 0.02 -0.10 0.02 -0.05 0.02 0.07 -0.01 -0.01 -0.01 -0.01 0.01 -0.00 0.13 0.01 0.18 0.11 -0.10 0.21 -0.06 -0.04 0.00 0.13 -0.08 0.13 0.01 0.10 -0.02 -0.01 0.01 -0.03 -0.01 0.01 -0.03 -0.01 0.01 -0.00 0.01 -0.03 -0.00 0.01 -0.00 0.01 0.00 -0.06 0.00 -0.01 0.01 -0.09 0.11 0.03 0.08 0.34 -0.22 -0.15 -0.05 0.02 -0.08 -0.18 0.16 -0.05 -0.20 0.13 -0.06 -0.03 0.01 0.11 0.32 -0.26 0.01 0.00 -0.00 -0.00 -0.00 0.06 0.07 -0.09 -0.01 -0.05 0.03 -0.00 -0.07 0.00 0.00 -0.03 0.01 -0.01 -0.01 -0.01 -0.00 -0.15 -0.07 -0.07 0.04 0.01 -0.00 -0.05 0.06 -0.02 0.26 0.06 -0.06 -0.02 -0.08 0.06 0.03 0.01 -0.01 -0.00 0.00 0.02 0.06 0.11 -0.08 -0.02 0.00 0.05 0.00 -0.06 -0.03 -0.00 0.01 0.06 0.02 0.03 -0.10 0.02 0.10 -0.01 -0.07 0.00 -0.01 -0.07 -0.10 0.07 -0.18 -0.11 -0.05 0.07 0.04 0.01 0.07 -0.00 0.03 0.10 0.00 0.05 -0.09 0.27 0.10 0.20 0.08 -0.06 0.25 -0.02 -0.06 -0.01 0.04 0.01 -0.02 -0.08 0.13 0.04 0.03 -0.02 -0.01 0.02 -0.00 0.05 0.04 -0.01 -0.00 0.01 0.02 -0.01 0.01 0.03 0.01 0.01 0.00 0.05 -0.03 0.00 -0.08 0.11 0.04 -0.09 -0.36 0.24 -0.17 -0.02 0.04 0.06 -0.07 0.03 0.06 -0.04 0.07 -0.06 -0.03 0.01 -0.10 -0.31 0.28 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.02 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.14 0.02 0.01 -0.06 -0.06 0.05 0.00 0.10 0.04 0.03 0.06 -0.01 -0.05 0.04 0.00 -0.06 -0.00 -0.06 0.01 0.02 0.01 0.01 -0.11 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.02 0.00 0.00 0.01 -0.00 -0.00 0.02 -0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 0.02 -0.09 -0.04 -0.42 0.05 0.13 0.17 -0.32 -0.31 0.01 -0.07 0.33 0.09 -0.22 0.01 -0.06 0.05 0.01 -0.06 0.05 -0.02 0.16 -0.08 0.01 -0.07 0.23 -0.07 -0.11 0.04 0.18 -0.01 -0.04 -0.18 -0.13 0.06 0.01 -0.08 -0.17 -0.01 -0.08 -0.19 -0.00 -0.04 0.09 0.01 0.03 -0.00 -0.01 0.00 -0.01 -0.02 -0.07 0.07 0.01 -0.01 -0.01 -0.03 -0.06 0.05 -0.00 -0.05 0.03 0.01 0.01 0.01 -0.00 -0.06 0.06 -0.01 0.00 -0.00 -0.02 0.01 0.03 -0.01 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.01 -0.01 0.01 -0.06 -0.00 0.06 0.01 -0.05 -0.01 0.02 -0.02 -0.05 0.05 -0.01 -0.03 -0.01 0.01 0.18 -0.06 0.05 0.02 -0.01 -0.01 -0.01 -0.01 0.02 -0.02 -0.02 0.02 0.00 0.00 -0.01 -0.03 0.12 0.06 -0.02 -0.04 -0.13 -0.08 0.15 0.07 -0.06 -0.05 -0.17 0.01 -0.00 0.00 0.09 -0.06 0.06 0.04 -0.02 -0.03 -0.02 0.04 -0.02 0.07 0.01 0.01 0.01 -0.02 0.03 -0.11 0.05 0.05 -0.01 -0.01 0.00 -0.02 0.00 0.01 0.22 0.07 -0.01 0.24 -0.04 0.14 0.02 0.04 -0.01 -0.07 0.00 0.01 0.07 0.05 -0.03 -0.00 0.04 0.06 0.00 0.04 0.07 -0.01 0.01 -0.07 -0.02 -0.00 0.02 0.01 -0.02 -0.01 -0.03 -0.24 0.32 0.02 0.02 -0.00 -0.29 -0.21 0.23 -0.27 -0.27 0.11 0.00 0.00 -0.00 -0.01 -0.32 0.14 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.05 -0.04 -0.01 -0.05 0.05 0.01 0.06 -0.05 -0.01 -0.06 0.06 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.01 -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 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.06 -0.36 0.28 0.00 -0.00 -0.00 -0.06 -0.40 0.31 0.08 0.42 -0.34 0.00 -0.00 0.00 0.06 0.36 -0.28 -0.00 -0.00 0.00 -0.01 0.01 0.08 0.01 -0.01 -0.00 -0.01 0.00 0.01 -0.01 0.00 -0.00 -0.06 -0.04 -0.08 -0.02 0.01 -0.01 -0.00 -0.05 -0.01 0.01 0.04 0.01 -0.00 0.03 0.02 0.04 -0.01 -0.07 0.11 -0.02 0.04 0.02 0.01 -0.01 -0.01 0.00 0.02 0.03 0.11 -0.09 0.00 -0.00 0.02 -0.02 -0.03 0.07 -0.02 -0.09 0.00 -0.04 -0.01 0.08 -0.04 -0.09 -0.01 -0.01 -0.00 -0.00 0.04 0.05 -0.04 -0.13 -0.05 0.03 -0.03 -0.07 -0.01 0.06 0.08 -0.09 -0.09 0.02 -0.01 0.06 0.02 -0.05 0.03 -0.09 0.12 0.07 0.18 -0.07 0.12 -0.05 0.04 0.00 -0.05 0.03 0.05 0.02 -0.01 0.03 0.01 -0.01 0.02 0.01 -0.00 0.01 0.01 0.04 0.01 0.00 -0.00 0.01 -0.00 0.02 0.04 -0.03 0.02 0.01 0.02 0.02 0.05 0.28 -0.19 -0.02 0.04 0.03 -0.02 0.40 -0.29 -0.04 0.38 -0.35 -0.02 0.01 -0.01 0.04 0.22 -0.24 -0.00 0.00 -0.00 0.01 0.01 0.06 0.02 -0.01 -0.00 -0.01 0.00 0.01 -0.01 0.00 -0.00 -0.07 -0.05 -0.08 -0.02 0.08 0.00 -0.08 0.08 0.05 -0.01 -0.08 0.04 0.11 -0.11 -0.01 0.05 -0.02 -0.07 0.04 0.14 0.02 -0.00 0.03 -0.00 -0.01 0.02 -0.02 0.00 -0.04 0.04 0.00 -0.00 0.02 0.00 0.02 -0.02 -0.00 -0.01 -0.04 0.00 0.03 -0.01 -0.02 0.00 -0.04 -0.02 -0.00 -0.00 0.01 -0.01 0.02 -0.25 0.04 0.11 0.03 -0.03 0.05 -0.25 -0.09 0.05 0.07 -0.05 -0.04 0.16 -0.08 -0.04 0.05 -0.13 0.18 0.09 0.21 -0.07 0.16 -0.27 0.13 0.06 0.17 -0.47 0.01 -0.06 0.01 0.19 0.01 -0.04 -0.12 -0.10 0.04 0.01 -0.04 -0.03 -0.01 -0.06 -0.11 0.02 -0.02 0.13 0.07 -0.03 -0.01 0.00 0.04 0.02 0.00 -0.11 0.07 -0.03 0.03 0.03 -0.03 -0.15 0.14 -0.09 -0.11 0.08 -0.03 0.02 -0.01 -0.03 -0.07 -0.00 0.00 0.00 -0.00 -0.03 0.02 0.13 -0.00 0.00 0.00 -0.00 -0.00 0.03 0.00 0.00 -0.01 0.01 -0.08 -0.10 -0.01 -0.05 -0.03 0.09 -0.02 0.02 -0.04 0.11 -0.04 0.03 0.01 0.06 -0.00 -0.01 -0.13 -0.07 -0.02 -0.08 0.02 -0.01 -0.01 0.00 -0.01 0.07 -0.03 -0.05 0.03 0.01 0.01 0.02 0.01 0.01 -0.02 0.01 0.04 0.02 0.02 -0.00 -0.04 0.03 0.04 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.04 0.18 -0.06 -0.19 0.00 -0.08 0.06 0.14 -0.13 -0.26 0.12 -0.08 0.15 -0.29 -0.18 -0.05 -0.14 0.21 0.01 0.41 -0.16 -0.14 0.20 -0.13 -0.02 -0.02 0.20 0.07 0.07 -0.02 -0.11 -0.00 0.04 0.07 0.07 -0.01 -0.00 0.05 0.10 0.02 0.05 0.11 0.01 0.02 -0.03 -0.01 -0.03 0.07 0.03 -0.05 0.02 -0.01 -0.06 0.04 0.02 0.06 0.03 0.01 -0.15 0.10 0.06 -0.15 0.14 -0.03 0.03 -0.04 0.01 -0.02 0.08 -0.00 0.00 0.00 0.01 -0.00 -0.02 0.00 0.02 -0.00 0.00 0.03 -0.00 0.01 0.06 0.01 -0.04 -0.00 0.02 -0.02 -0.01 -0.03 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.02 -0.01 0.02 0.00 0.02 0.02 0.01 -0.00 -0.02 0.01 0.00 -0.02 -0.01 0.01 0.03 0.00 0.00 -0.00 -0.01 -0.13 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.12 -0.00 0.00 -0.00 -0.00 -0.02 0.05 -0.01 -0.04 0.02 -0.02 0.01 -0.01 0.02 -0.06 0.04 -0.03 0.08 -0.07 -0.06 0.04 0.04 -0.06 -0.01 -0.10 0.03 0.01 0.05 -0.04 0.03 0.00 0.03 0.08 0.04 -0.01 -0.04 -0.00 0.03 0.00 0.02 0.02 0.01 -0.00 0.07 0.01 -0.01 -0.02 0.01 0.00 0.04 -0.01 0.01 -0.00 0.05 0.69 0.01 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.04 0.64 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.00 0.06 -0.01 0.03 0.00 0.00 0.01 0.02 0.01 0.02 -0.00 0.12 -0.01 -0.04 0.06 0.02 0.08 0.05 0.01 -0.03 -0.01 -0.01 0.02 -0.09 0.05 -0.07 -0.02 -0.06 -0.07 -0.03 -0.00 0.05 -0.04 0.01 0.05 0.02 -0.01 -0.09 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 -0.01 -0.08 -0.01 -0.00 0.00 0.00 0.11 -0.15 0.02 0.15 -0.05 0.05 -0.02 0.02 -0.03 0.21 -0.12 0.09 -0.30 0.21 0.21 -0.08 -0.15 0.20 0.01 0.30 -0.08 -0.05 -0.13 0.10 -0.09 -0.02 -0.04 -0.27 -0.13 0.05 0.13 0.01 -0.11 -0.00 -0.07 -0.08 -0.03 0.00 -0.20 -0.03 0.01 0.03 -0.04 -0.00 -0.11 0.02 -0.01 0.03 0.03 0.07 0.01 0.01 -0.01 -0.01 0.05 0.03 0.00 0.03 -0.00 -0.00 0.01 0.01 0.00 0.00 0.45 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 0.03 0.01 0.00 -0.03 -0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.00 0.02 0.02 0.00 -0.00 -0.01 0.01 0.00 -0.02 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.01 -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 0.00 0.02 0.12 0.00 -0.00 -0.00 0.00 0.03 -0.03 0.01 0.02 -0.02 0.01 0.00 0.03 -0.03 0.03 -0.03 0.02 -0.06 0.02 0.04 0.01 -0.04 0.04 -0.02 0.06 -0.02 -0.01 -0.03 0.02 -0.02 -0.00 -0.01 -0.07 -0.03 0.01 0.02 0.01 -0.03 0.02 -0.00 -0.03 -0.01 0.00 -0.04 -0.00 0.01 0.00 -0.01 0.00 -0.04 -0.00 0.00 0.01 0.07 0.69 0.03 0.00 0.00 -0.00 -0.02 0.08 0.03 0.01 -0.01 0.01 0.00 -0.01 0.01 -0.02 -0.66 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.06 0.01 0.01 0.01 -0.05 0.06 0.00 -0.03 -0.02 -0.03 0.16 0.04 0.03 -0.04 -0.00 0.02 0.02 0.03 -0.01 0.07 0.04 0.04 -0.03 0.02 0.01 -0.04 -0.04 -0.01 -0.01 0.02 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.02 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.03 -0.17 0.05 -0.06 -0.30 -0.01 -0.02 0.33 -0.39 -0.08 -0.23 0.00 0.01 -0.08 -0.00 0.04 0.06 -0.08 0.01 -0.13 0.04 0.10 -0.20 0.11 -0.09 0.07 -0.26 -0.12 0.07 -0.01 -0.22 0.02 -0.02 0.27 0.16 -0.12 -0.02 0.08 -0.02 0.01 0.09 0.11 -0.03 0.03 -0.29 0.02 -0.01 -0.03 -0.01 -0.03 -0.00 0.02 0.01 -0.04 -0.03 -0.02 0.00 0.03 -0.06 0.06 -0.03 -0.03 0.03 0.01 0.05 0.01 -0.01 0.01 -0.04 -0.00 0.00 -0.00 -0.02 0.01 0.02 -0.00 0.01 0.02 0.03 -0.00 0.00 -0.04 0.01 -0.03 0.06 -0.01 -0.02 -0.01 -0.01 -0.10 0.05 -0.03 -0.05 -0.01 -0.01 0.05 0.00 0.05 -0.02 -0.01 -0.01 0.02 -0.02 0.04 0.06 -0.04 -0.01 -0.08 0.02 0.02 0.09 -0.01 -0.00 0.01 -0.02 -0.00 0.02 0.00 -0.03 -0.00 -0.00 -0.02 -0.00 0.02 0.01 -0.02 -0.00 0.01 -0.01 0.03 -0.00 -0.02 -0.00 0.00 0.01 0.05 -0.23 0.03 -0.15 -0.13 0.01 0.19 0.03 -0.08 0.00 -0.17 0.03 0.03 0.25 0.02 -0.00 0.02 -0.05 -0.07 -0.04 0.01 0.05 -0.22 0.13 -0.15 0.02 -0.18 0.45 0.11 -0.04 -0.07 -0.06 0.22 -0.29 -0.06 0.25 -0.04 -0.02 -0.08 -0.07 -0.03 0.18 -0.07 0.01 0.18 -0.06 0.01 0.04 0.03 0.01 0.03 0.03 0.08 -0.09 0.03 0.02 0.01 0.03 -0.11 0.10 -0.04 -0.06 0.06 0.07 0.00 0.01 0.01 0.06 -0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.12 -0.16 0.02 -0.05 0.28 -0.03 0.20 -0.00 0.00 0.01 -0.02 -0.00 -0.03 0.03 -0.03 -0.01 0.01 -0.01 0.02 -0.02 0.02 -0.01 0.02 -0.01 -0.03 -0.00 0.02 0.01 -0.00 0.00 -0.03 -0.01 0.01 0.02 -0.00 0.01 -0.00 0.10 -0.01 -0.14 -0.01 -0.04 0.03 -0.01 -0.03 0.02 0.01 0.04 -0.03 0.00 0.03 -0.02 -0.19 0.03 0.16 -0.00 -0.01 0.01 0.06 -0.12 0.02 -0.01 -0.05 0.01 0.13 0.01 -0.01 0.01 -0.07 0.03 -0.03 0.09 0.03 -0.04 0.00 0.01 0.10 0.01 -0.01 0.01 -0.08 0.04 -0.07 0.00 -0.06 0.15 0.04 -0.02 -0.01 -0.02 0.06 -0.07 -0.01 0.07 0.00 -0.02 0.02 -0.00 -0.02 -0.02 0.00 0.00 0.07 -0.00 -0.01 -0.00 -0.22 0.07 -0.25 0.04 0.23 -0.19 -0.01 -0.03 -0.15 -0.02 -0.23 0.19 -0.04 -0.18 0.15 -0.41 -0.04 -0.06 0.03 0.20 -0.16 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.02 0.03 -0.00 0.01 -0.05 0.00 -0.03 -0.02 -0.01 0.01 -0.03 0.01 0.02 -0.00 -0.02 0.02 0.03 -0.01 -0.01 -0.03 0.01 0.01 -0.00 0.01 -0.00 0.02 -0.01 -0.02 0.03 0.02 0.02 -0.02 -0.01 -0.02 0.01 0.03 -0.02 -0.02 0.01 0.03 -0.01 -0.06 0.06 -0.01 -0.06 0.05 0.01 0.07 -0.05 0.01 0.05 -0.04 0.03 -0.01 -0.03 -0.00 -0.02 0.01 0.00 0.00 0.01 0.07 0.05 0.01 0.05 -0.04 0.06 0.01 0.06 0.01 -0.04 -0.03 0.01 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.04 -0.03 -0.01 -0.02 0.05 -0.11 -0.06 0.01 0.11 0.03 -0.09 0.06 -0.01 -0.07 0.04 0.01 0.13 0.05 0.01 -0.14 0.07 -0.01 -0.05 0.01 0.00 -0.00 0.04 -0.03 0.04 0.06 0.39 -0.30 -0.00 0.00 0.03 -0.07 -0.36 0.29 -0.05 -0.31 0.24 0.07 0.01 0.01 0.06 0.35 -0.28 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.01 -0.01 -0.13 -0.02 -0.01 0.06 -0.02 -0.02 -0.02 -0.04 0.04 0.02 0.05 -0.02 -0.01 0.01 0.01 -0.03 0.02 0.02 0.09 0.07 -0.02 -0.09 -0.04 0.01 -0.02 -0.02 0.02 -0.00 0.00 -0.01 0.01 0.01 -0.02 0.00 0.02 -0.02 0.01 -0.02 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 -0.00 0.01 -0.00 0.08 -0.09 0.01 -0.05 -0.08 0.03 0.12 -0.03 0.01 0.03 -0.04 0.01 0.06 0.16 -0.02 -0.01 0.03 -0.05 -0.05 -0.03 0.00 0.03 -0.08 0.04 -0.09 0.00 -0.07 0.01 -0.09 -0.01 0.33 0.05 -0.14 0.03 -0.08 -0.07 0.10 0.12 0.58 0.19 0.09 -0.31 0.22 0.00 -0.30 -0.02 0.02 0.04 -0.00 -0.01 -0.01 -0.01 -0.11 0.07 0.02 0.01 -0.01 0.04 0.07 -0.05 0.01 0.08 -0.05 0.00 -0.00 0.00 -0.01 -0.10 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 0.01 0.07 -0.05 -0.01 -0.08 0.06 -0.01 -0.06 0.05 0.01 0.07 -0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.02 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 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.06 -0.38 0.29 0.00 0.00 -0.00 0.06 0.33 -0.26 -0.06 -0.37 0.30 -0.00 -0.00 0.00 0.08 0.44 -0.35 -0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.04 -0.01 0.03 -0.03 0.03 -0.01 0.01 -0.06 0.04 0.17 0.05 -0.01 -0.16 -0.06 0.04 -0.00 0.00 -0.03 0.01 0.08 -0.04 -0.00 0.01 -0.01 -0.02 0.04 -0.00 -0.01 -0.03 0.03 0.00 0.00 0.01 0.00 0.02 -0.02 0.00 0.01 -0.02 0.00 -0.01 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 -0.18 0.07 0.19 0.04 -0.01 0.61 0.03 0.05 -0.16 -0.15 0.06 -0.28 -0.29 0.08 -0.03 -0.02 0.06 0.03 0.08 -0.03 0.08 -0.04 -0.02 -0.03 0.07 -0.16 0.03 0.01 -0.01 0.01 0.00 0.01 -0.02 -0.00 0.01 0.05 -0.09 0.05 0.02 -0.09 -0.23 0.06 -0.03 0.25 0.02 -0.01 -0.02 0.02 -0.02 0.02 -0.01 -0.12 0.08 -0.01 -0.00 0.02 0.03 0.06 -0.04 -0.01 0.04 -0.03 -0.00 0.00 -0.01 -0.01 -0.08 0.06 0.00 -0.00 -0.00 -0.03 0.01 0.04 -0.01 0.01 0.02 -0.00 0.00 -0.03 0.01 -0.00 0.00 0.18 -0.01 -0.10 0.07 -0.00 -0.04 -0.09 -0.03 -0.08 0.03 0.02 -0.09 -0.02 -0.04 0.09 -0.01 0.01 0.08 -0.01 0.04 0.07 -0.04 -0.01 0.08 -0.01 0.01 0.03 -0.00 0.02 0.01 -0.01 0.00 -0.03 0.00 -0.01 -0.01 0.01 -0.03 -0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.01 0.01 -0.25 0.05 -0.07 -0.26 0.25 -0.13 0.16 -0.07 0.13 -0.28 0.06 -0.04 0.18 -0.08 -0.15 0.05 0.09 -0.17 -0.17 -0.17 0.05 0.20 -0.11 0.06 -0.13 0.01 -0.14 -0.37 -0.11 0.05 0.01 0.02 -0.15 0.11 -0.01 -0.15 0.03 -0.02 0.09 0.04 -0.01 -0.07 0.06 -0.00 0.07 -0.03 0.08 0.12 -0.03 0.01 -0.04 -0.01 0.01 -0.01 0.07 0.02 -0.07 0.05 -0.00 0.01 -0.07 0.02 0.02 0.02 -0.00 0.04 -0.00 0.00 -0.06 0.02 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.02 0.00 0.02 -0.00 0.00 0.01 0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.00 -0.01 0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.07 0.17 0.23 0.10 -0.19 -0.21 0.04 -0.12 -0.14 0.02 0.11 0.15 0.00 0.00 -0.00 -0.20 0.01 -0.03 0.03 0.00 -0.00 0.01 -0.01 0.01 -0.02 -0.00 0.00 0.02 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.03 0.03 0.03 -0.01 0.05 0.02 -0.02 0.04 -0.00 0.02 0.02 0.02 -0.01 -0.04 -0.00 0.02 0.02 0.02 0.00 0.00 -0.02 -0.02 -0.01 -0.02 -0.03 -0.00 -0.01 0.04 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.16 0.27 0.31 -0.01 -0.00 0.01 -0.20 -0.19 -0.28 -0.22 0.21 0.22 -0.00 0.00 -0.01 -0.12 -0.25 -0.36 -0.00 -0.00 -0.00 0.01 -0.01 -0.03 -0.01 0.00 -0.01 0.01 -0.00 0.03 -0.00 -0.00 -0.01 -0.00 -0.02 0.08 0.00 0.00 0.02 0.02 -0.04 -0.02 -0.05 -0.04 -0.01 0.03 0.07 0.01 -0.00 0.02 -0.06 -0.00 0.02 0.01 0.04 -0.07 0.03 -0.03 0.08 -0.03 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 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.10 -0.12 -0.01 -0.25 0.04 -0.03 -0.06 -0.07 0.07 -0.03 -0.00 -0.00 0.15 0.26 -0.05 -0.08 -0.01 0.07 0.04 0.14 -0.06 0.05 -0.06 0.03 -0.06 0.00 -0.04 -0.13 0.12 -0.02 -0.34 -0.01 0.02 0.32 0.20 -0.12 0.07 -0.18 -0.01 0.00 -0.17 -0.36 0.09 -0.06 0.42 -0.04 0.02 0.04 0.02 -0.01 0.01 0.00 -0.02 -0.01 0.01 -0.00 0.03 0.02 0.01 0.01 -0.01 -0.00 -0.01 -0.03 -0.00 -0.05 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.02 0.01 0.03 0.06 0.01 0.01 -0.02 0.01 -0.14 -0.02 0.00 0.03 -0.03 0.14 -0.08 -0.01 0.00 -0.02 0.08 0.17 -0.08 0.04 -0.02 0.02 -0.02 -0.09 -0.02 -0.02 -0.10 0.03 -0.04 -0.08 0.09 0.02 -0.05 -0.01 -0.05 0.03 0.01 -0.02 0.02 -0.02 0.04 -0.01 0.09 -0.01 -0.01 0.00 -0.01 -0.00 0.01 0.01 -0.01 -0.01 0.01 0.01 0.01 -0.03 -0.00 0.00 0.01 0.00 0.00 0.03 0.24 -0.10 0.03 -0.05 0.02 0.07 -0.03 0.02 -0.03 -0.22 0.01 -0.04 -0.13 0.00 -0.02 -0.15 0.14 0.07 -0.01 0.05 -0.14 -0.06 0.12 -0.05 -0.08 0.12 0.03 0.13 -0.03 -0.28 -0.02 0.06 0.16 0.14 -0.02 0.06 -0.06 0.18 0.06 -0.05 -0.26 0.11 -0.02 0.14 0.15 -0.17 -0.25 0.09 -0.01 0.11 -0.00 0.04 -0.04 -0.24 -0.04 -0.06 0.02 -0.02 -0.00 0.01 0.00 0.02 0.18 -0.00 0.24 0.01 0.04 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.06 0.02 -0.04 0.03 -0.02 0.28 0.02 -0.00 -0.06 0.03 0.12 -0.01 -0.01 0.01 -0.03 -0.02 0.11 -0.05 0.04 0.01 0.01 -0.00 -0.08 -0.00 0.07 -0.08 0.02 -0.02 -0.05 0.06 -0.00 -0.03 -0.02 -0.03 -0.01 0.02 -0.00 0.02 -0.02 -0.09 0.01 -0.15 -0.00 -0.01 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.06 0.00 -0.02 0.01 0.00 0.00 -0.01 0.16 -0.08 0.03 -0.04 0.00 0.04 0.02 -0.02 -0.05 -0.15 -0.00 0.01 -0.08 -0.02 0.01 -0.10 0.13 0.29 -0.06 0.08 -0.04 -0.01 0.05 0.01 -0.04 0.06 0.06 0.07 -0.02 -0.12 -0.02 0.06 0.03 0.06 0.03 0.02 0.03 0.17 0.06 0.03 -0.08 0.07 -0.00 -0.07 0.06 -0.07 -0.11 -0.22 0.06 -0.21 -0.00 0.04 -0.03 0.25 0.08 0.22 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.31 -0.00 -0.45 0.01 0.03 -0.02 0.00 -0.00 -0.00 0.01 -0.02 -0.05 0.02 0.04 -0.02 0.00 -0.00 -0.02 -0.01 -0.00 0.02 0.05 0.12 0.20 0.03 0.00 -0.03 -0.11 -0.02 -0.03 0.01 0.03 -0.05 0.03 -0.04 0.05 -0.04 -0.09 -0.12 0.01 0.01 0.02 -0.03 0.02 -0.01 -0.01 -0.08 0.02 0.02 0.02 0.01 0.03 -0.01 0.07 0.00 -0.01 -0.01 0.01 -0.02 -0.01 -0.00 0.01 0.01 -0.02 -0.01 -0.02 -0.01 0.00 -0.01 -0.02 0.01 0.01 0.14 -0.09 -0.07 -0.18 0.09 -0.08 0.06 -0.01 0.04 -0.14 -0.02 -0.02 0.21 0.09 -0.10 -0.30 -0.14 0.26 0.22 0.34 -0.07 0.23 0.02 -0.05 -0.08 -0.01 -0.03 0.04 -0.05 0.01 0.08 -0.00 0.02 -0.15 -0.08 0.06 -0.03 0.14 0.13 0.05 0.13 0.15 -0.01 0.01 -0.33 -0.00 -0.02 -0.04 0.12 0.00 0.10 0.00 0.01 -0.02 -0.12 -0.03 0.02 0.07 0.03 0.05 -0.05 -0.00 -0.01 0.03 -0.01 0.03 0.04 0.00 -0.01 -0.03 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 -0.03 0.01 0.02 0.01 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.02 0.00 0.01 0.01 -0.00 0.00 -0.01 0.03 0.00 0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.01 -0.09 -0.02 -0.04 -0.09 0.03 0.01 0.04 -0.09 -0.10 0.01 0.09 0.11 -0.00 0.00 -0.00 0.32 -0.02 0.04 0.02 -0.04 -0.00 -0.06 0.04 -0.02 0.03 -0.03 0.04 -0.03 -0.00 0.00 0.03 0.01 -0.02 -0.02 -0.01 0.02 0.04 0.01 -0.00 0.04 -0.01 0.01 0.00 -0.00 -0.02 -0.05 -0.04 0.01 0.06 0.01 -0.03 -0.03 -0.03 -0.01 -0.01 0.02 -0.03 -0.01 0.02 0.07 -0.02 0.00 -0.04 0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.36 0.08 0.04 -0.02 -0.00 0.01 -0.30 -0.21 -0.33 -0.36 0.25 0.24 -0.00 0.00 -0.01 -0.37 -0.06 -0.14 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.02 0.02 0.00 0.00 -0.04 -0.00 -0.00 -0.00 0.21 -0.00 -0.02 -0.03 0.01 0.02 -0.16 -0.01 0.09 0.02 0.06 0.06 -0.00 -0.06 -0.04 -0.02 -0.03 0.00 0.03 -0.01 -0.07 0.01 -0.06 -0.06 -0.06 0.01 -0.01 0.02 -0.01 -0.04 0.01 -0.00 -0.01 0.00 0.01 0.02 -0.02 0.01 0.02 -0.03 0.00 -0.00 0.02 0.01 0.02 -0.01 0.00 0.01 0.04 -0.01 -0.01 -0.14 -0.09 0.12 0.20 -0.17 0.07 -0.19 0.17 -0.21 0.12 0.02 -0.00 -0.03 0.12 0.06 -0.05 -0.01 -0.00 -0.13 0.12 -0.03 -0.10 0.12 -0.08 0.25 0.05 -0.01 0.25 0.19 -0.06 -0.29 -0.06 0.16 0.06 0.13 0.08 0.05 -0.02 0.21 0.07 -0.01 -0.25 0.12 -0.02 0.02 -0.06 0.05 0.11 0.07 0.00 0.01 0.02 0.02 0.01 0.11 0.01 -0.08 -0.18 -0.04 -0.10 0.07 -0.00 0.01 0.03 -0.01 0.07 -0.13 -0.01 -0.05 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.05 -0.11 0.08 -0.04 -0.03 0.07 -0.00 0.07 -0.08 -0.00 0.02 0.01 0.00 -0.02 -0.00 0.00 0.06 -0.04 -0.02 -0.03 0.08 0.01 0.01 -0.05 -0.01 0.02 -0.04 0.00 0.04 0.03 0.01 0.00 0.01 -0.03 -0.02 -0.03 0.03 -0.02 -0.02 0.03 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.01 0.02 0.02 -0.07 0.41 -0.20 0.24 -0.04 0.05 -0.05 0.05 -0.06 0.02 0.09 -0.02 -0.12 -0.34 0.02 -0.06 0.10 -0.07 -0.07 0.06 -0.06 0.23 0.00 0.00 -0.16 -0.07 0.07 0.21 0.04 -0.03 0.03 -0.02 0.08 -0.08 -0.01 0.08 0.02 -0.05 -0.04 -0.02 -0.05 -0.09 0.00 -0.02 0.08 -0.17 0.14 0.24 0.07 -0.01 0.03 -0.16 0.05 -0.01 0.14 0.01 -0.06 0.20 0.03 0.08 -0.24 0.07 0.04 -0.05 -0.00 -0.03 0.14 0.03 0.03 0.00 0.00 0.00 0.02 -0.01 -0.02 -0.01 -0.01 -0.01 0.02 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.09 0.07 0.02 -0.05 -0.03 -0.02 0.12 -0.03 -0.00 0.03 0.00 0.02 -0.05 -0.04 -0.00 0.05 -0.03 -0.01 -0.05 0.04 -0.01 0.04 0.03 0.00 0.02 0.01 0.02 -0.01 -0.05 0.02 0.00 0.02 0.04 0.02 0.04 -0.04 0.02 0.02 -0.04 0.02 0.02 0.03 0.01 0.02 -0.03 0.00 -0.00 -0.00 -0.02 -0.02 0.02 0.02 -0.00 -0.32 -0.03 -0.06 0.27 0.05 -0.05 -0.05 -0.39 0.01 0.00 0.01 0.01 -0.01 0.06 -0.04 -0.01 0.04 -0.04 -0.25 -0.04 0.10 0.22 0.03 -0.00 -0.10 -0.12 0.04 0.19 0.03 -0.09 -0.06 -0.09 -0.04 0.01 -0.04 -0.01 -0.01 -0.03 -0.02 0.02 -0.01 0.10 -0.12 0.13 0.21 0.09 -0.01 0.04 0.19 -0.01 -0.03 0.15 0.01 -0.07 -0.25 -0.04 -0.11 0.26 -0.08 -0.05 -0.07 -0.00 -0.05 -0.20 -0.02 -0.09 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.03 -0.00 -0.00 0.03 -0.00 -0.01 -0.03 0.00 -0.01 -0.02 0.01 -0.03 0.02 -0.00 -0.05 -0.02 0.02 0.06 0.01 0.01 0.02 0.00 -0.02 -0.03 0.02 -0.00 0.01 0.01 -0.03 -0.05 -0.01 0.00 0.03 -0.00 0.00 0.02 -0.01 0.01 0.00 0.03 -0.00 0.01 -0.06 0.00 -0.01 0.06 -0.01 0.00 0.05 -0.02 -0.01 -0.05 -0.00 -0.02 -0.06 0.01 0.02 -0.00 0.01 0.01 0.05 -0.12 0.09 -0.18 -0.03 -0.02 0.06 0.03 -0.04 0.02 -0.19 0.02 0.02 0.18 0.02 0.01 0.00 0.00 0.05 -0.05 0.02 -0.16 0.06 -0.03 0.17 0.02 0.03 -0.11 -0.04 0.02 0.01 0.01 -0.06 0.02 -0.02 -0.04 0.00 0.00 0.03 0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.01 0.25 -0.01 0.08 -0.34 0.12 0.07 0.37 0.03 -0.16 0.29 0.06 0.13 -0.31 0.10 0.06 -0.12 -0.01 -0.04 0.33 0.08 0.17 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.05 0.00 -0.01 0.06 -0.01 -0.01 -0.05 0.00 -0.01 -0.02 0.04 -0.02 -0.01 0.02 0.02 0.04 -0.04 -0.02 0.00 -0.02 -0.01 -0.01 0.02 0.03 0.03 -0.02 0.01 -0.01 0.03 0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.00 -0.01 -0.01 0.01 0.06 -0.01 0.03 0.03 -0.00 0.00 -0.03 0.00 -0.00 -0.03 0.01 0.00 0.03 0.00 0.01 -0.10 0.01 0.02 -0.00 -0.01 -0.01 -0.03 0.03 -0.03 0.15 0.04 0.02 -0.11 -0.04 0.04 -0.01 0.18 -0.01 0.00 -0.06 -0.02 -0.08 0.02 0.01 0.14 -0.10 0.05 0.11 -0.05 0.01 -0.15 -0.01 -0.02 0.03 0.04 -0.01 -0.06 -0.01 0.02 0.03 0.03 0.01 -0.01 0.02 -0.02 -0.00 0.01 0.04 -0.03 0.01 -0.06 0.04 -0.02 -0.04 0.41 -0.02 0.13 0.20 -0.08 -0.04 0.57 0.05 -0.24 -0.15 -0.03 -0.07 0.18 -0.06 -0.03 -0.21 -0.01 -0.08 -0.18 -0.05 -0.09 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.09 0.00 0.01 -0.06 0.01 0.04 -0.03 0.00 -0.06 -0.01 -0.00 0.02 -0.01 -0.01 0.01 -0.00 0.01 -0.01 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.06 0.00 -0.02 -0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 0.00 -0.16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.12 0.00 -0.00 -0.00 0.01 0.02 -0.02 -0.02 -0.00 -0.00 0.04 -0.01 0.01 -0.00 -0.02 -0.00 -0.00 -0.03 -0.00 0.04 -0.02 0.03 0.04 0.03 -0.03 0.00 -0.00 0.01 0.02 0.00 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.02 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.01 -0.02 -0.03 0.57 -0.05 -0.03 0.00 0.00 -0.00 -0.14 -0.02 0.08 0.00 0.00 0.00 0.01 -0.00 -0.00 0.45 -0.03 0.60 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.01 -0.00 0.01 0.06 0.11 -0.02 -0.07 -0.13 0.04 -0.07 -0.05 0.01 -0.12 0.02 0.03 0.10 0.03 -0.04 -0.01 -0.04 0.02 0.01 0.00 -0.02 0.03 0.04 0.01 0.04 0.06 -0.02 0.01 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 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.14 -0.02 0.02 -0.07 -0.14 0.03 0.53 -0.00 0.07 0.15 0.13 -0.05 -0.11 -0.40 0.04 -0.11 -0.00 0.02 0.10 -0.02 0.05 0.01 0.03 -0.03 0.02 0.01 -0.01 -0.00 -0.10 0.02 0.20 0.03 -0.06 0.00 -0.07 -0.06 0.02 -0.14 -0.21 -0.11 -0.14 -0.02 -0.06 -0.00 0.27 0.14 -0.14 -0.23 0.02 0.00 0.02 0.01 -0.01 -0.00 0.01 0.01 0.00 -0.04 -0.01 -0.02 -0.06 0.02 0.01 -0.04 0.00 -0.05 0.04 0.01 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.05 -0.02 -0.02 0.04 0.01 0.03 -0.04 -0.01 -0.02 -0.04 0.02 0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.02 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.00 -0.01 -0.03 -0.01 0.02 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 0.01 0.01 -0.00 0.01 -0.00 -0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.46 -0.18 -0.14 -0.00 -0.00 0.00 -0.42 -0.13 -0.25 -0.42 0.17 0.12 0.00 -0.00 0.00 0.41 0.13 0.25 -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 0.00 -0.03 -0.01 -0.01 0.09 -0.01 -0.12 -0.02 0.00 0.09 -0.01 0.01 0.08 0.00 -0.00 -0.09 0.00 0.00 0.00 0.02 -0.01 -0.00 -0.03 0.00 0.04 -0.03 0.01 0.02 -0.08 0.05 0.04 0.00 -0.00 0.00 0.00 -0.02 -0.03 -0.04 -0.02 -0.03 0.00 -0.02 -0.02 0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 0.09 0.22 -0.04 -0.14 -0.14 0.04 -0.02 0.10 -0.14 0.19 -0.01 -0.01 -0.16 -0.01 0.08 -0.05 0.03 -0.01 0.04 -0.04 0.01 0.61 0.20 -0.24 -0.23 -0.10 0.14 -0.15 -0.06 0.03 -0.01 0.01 -0.06 -0.02 -0.05 -0.04 0.04 -0.02 0.15 0.01 0.00 -0.05 0.05 -0.01 0.10 0.01 0.01 0.01 0.02 -0.00 0.00 0.17 -0.10 -0.08 -0.04 0.00 0.02 0.09 0.01 0.03 0.12 -0.04 -0.02 0.01 -0.00 0.01 -0.13 -0.05 -0.08 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.02 -0.08 0.00 -0.01 0.03 0.01 -0.01 0.04 -0.01 -0.00 -0.04 0.01 -0.00 0.00 -0.15 0.02 -0.04 -0.00 -0.01 0.03 -0.00 -0.00 0.02 0.32 -0.01 0.09 0.00 -0.00 -0.00 0.07 -0.01 -0.00 0.04 -0.01 -0.01 -0.10 0.04 0.03 -0.06 -0.05 -0.08 0.00 -0.00 0.00 0.01 0.01 0.02 0.03 0.15 -0.05 -0.02 -0.07 0.03 0.00 0.03 -0.06 0.09 0.03 -0.00 -0.08 -0.02 0.04 -0.09 0.04 -0.02 0.02 -0.04 0.01 -0.18 0.02 -0.04 -0.43 -0.07 0.07 -0.11 -0.00 0.01 -0.04 0.01 -0.05 0.05 0.00 -0.04 -0.01 0.02 0.04 0.02 0.02 0.02 0.01 0.01 -0.01 0.01 -0.00 -0.01 0.02 -0.00 0.00 -0.33 0.14 0.13 -0.03 0.00 0.02 -0.24 0.00 -0.05 -0.31 0.04 -0.01 0.01 -0.00 0.01 -0.33 -0.14 -0.25 0.00 -0.00 0.00 -0.01 0.01 0.00 0.03 0.00 -0.04 -0.01 -0.00 0.03 -0.03 0.00 0.01 -0.03 0.02 -0.03 0.18 -0.14 0.08 0.00 -0.01 -0.02 0.01 0.05 -0.02 -0.01 0.03 0.03 -0.02 0.02 0.01 -0.01 0.01 -0.01 -0.07 0.06 -0.04 -0.08 0.05 -0.02 0.02 -0.01 -0.00 0.02 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.07 -0.21 0.04 -0.05 0.04 -0.04 -0.45 0.08 -0.09 -0.09 0.05 0.00 -0.01 -0.07 -0.02 -0.03 0.04 -0.02 0.14 -0.13 0.06 -0.11 -0.04 0.03 -0.04 -0.00 -0.01 0.17 -0.15 0.02 0.19 -0.02 0.13 -0.31 -0.14 0.13 0.10 -0.16 0.20 0.07 -0.04 -0.35 0.24 -0.03 0.12 0.06 -0.06 -0.11 0.09 -0.01 0.02 -0.04 0.02 0.02 -0.08 0.01 0.06 -0.02 -0.00 -0.00 -0.03 0.00 0.00 -0.03 0.00 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.06 -0.02 0.12 0.03 0.00 -0.06 0.06 -0.00 -0.05 -0.03 0.03 0.02 -0.01 -0.06 0.05 -0.02 0.03 0.02 0.00 0.02 -0.03 0.00 -0.02 0.02 0.06 -0.01 0.00 -0.03 -0.01 0.01 -0.00 0.03 -0.02 0.00 0.02 -0.02 0.02 0.03 0.03 -0.06 0.01 -0.02 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 0.01 0.31 -0.06 -0.03 -0.03 0.03 -0.04 -0.06 -0.00 0.03 -0.08 -0.11 0.01 0.10 0.15 -0.03 0.32 -0.15 0.09 -0.40 0.19 -0.13 0.20 0.10 -0.10 -0.04 -0.01 0.02 0.08 -0.05 0.00 0.09 0.00 0.03 -0.07 -0.04 0.02 0.02 -0.05 -0.03 -0.03 -0.04 -0.03 -0.00 -0.01 0.08 0.13 -0.13 -0.21 -0.30 0.03 -0.09 0.03 -0.01 -0.02 0.33 -0.01 -0.20 -0.01 -0.00 -0.00 -0.03 0.00 -0.00 0.04 -0.01 0.07 -0.08 -0.03 -0.06 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.02 0.01 -0.05 -0.01 -0.00 0.02 -0.03 0.00 0.03 0.04 -0.02 -0.03 -0.15 -0.11 -0.01 0.01 0.04 0.04 0.05 0.05 -0.04 -0.04 -0.07 0.04 -0.02 -0.00 0.01 0.00 -0.00 -0.01 0.03 0.04 0.02 0.06 0.04 -0.00 -0.01 0.01 0.02 0.02 -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 -0.00 0.01 -0.00 -0.01 -0.00 0.01 0.01 0.17 0.04 -0.00 0.23 0.03 -0.01 -0.29 0.06 -0.06 -0.12 -0.15 0.02 0.24 0.52 -0.06 -0.19 0.10 -0.07 0.13 -0.07 0.06 0.12 0.04 -0.05 -0.12 -0.04 0.07 0.00 -0.07 0.02 0.16 0.04 -0.10 0.06 -0.05 -0.11 0.00 -0.08 -0.20 -0.13 -0.13 0.10 -0.14 0.02 0.18 0.03 -0.04 -0.07 0.14 -0.01 0.04 0.04 -0.02 -0.02 -0.15 0.01 0.09 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.00 -0.06 -0.04 -0.02 -0.03 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.09 -0.01 -0.05 -0.01 -0.00 0.05 -0.04 0.01 -0.03 0.00 -0.00 -0.07 0.01 0.06 0.19 0.01 0.01 0.08 -0.03 -0.01 -0.06 0.01 -0.02 -0.04 -0.05 0.02 0.02 -0.01 -0.01 -0.03 -0.01 -0.02 -0.06 -0.00 -0.03 -0.04 0.01 0.03 0.05 0.04 -0.00 -0.00 0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 0.02 -0.01 -0.01 -0.05 0.00 0.03 -0.00 0.02 0.02 -0.15 0.12 0.08 -0.36 0.14 -0.11 0.40 -0.09 0.16 -0.06 -0.37 0.02 0.07 0.25 -0.01 0.05 -0.01 -0.01 0.06 -0.12 0.06 0.18 0.12 -0.13 -0.14 -0.06 0.10 0.19 0.10 -0.05 -0.03 -0.05 0.15 -0.04 0.09 0.14 -0.02 0.06 -0.04 0.04 0.04 -0.03 -0.01 -0.00 -0.14 -0.03 0.02 0.04 -0.09 0.01 -0.05 0.05 -0.03 -0.02 0.03 0.01 0.04 0.01 0.00 0.01 -0.04 0.01 0.00 0.01 -0.01 0.12 -0.07 -0.03 -0.05 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.12 0.01 0.02 0.01 0.00 -0.08 0.01 -0.00 0.14 -0.00 -0.02 -0.01 0.02 0.03 0.06 0.01 -0.00 0.02 -0.01 -0.00 -0.02 0.00 -0.00 -0.02 0.07 0.00 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 0.01 0.01 -0.06 0.01 -0.03 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.11 -0.01 -0.06 -0.00 0.00 0.01 -0.11 0.11 0.01 -0.13 0.04 -0.04 0.12 -0.03 0.06 -0.03 -0.15 0.01 0.01 0.09 -0.00 0.05 0.01 0.01 -0.10 -0.00 -0.03 0.05 0.03 -0.03 -0.01 -0.01 0.02 0.07 0.03 -0.02 -0.02 -0.02 0.06 -0.03 0.03 0.05 -0.00 0.02 0.01 0.02 0.03 -0.02 0.02 -0.01 -0.05 0.05 -0.06 -0.10 0.59 -0.06 0.17 0.01 -0.01 -0.01 -0.33 -0.01 0.07 0.00 0.00 0.00 -0.01 0.00 0.00 -0.23 0.04 -0.47 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.09 -0.02 -0.04 0.02 -0.00 0.02 -0.08 0.01 0.04 0.02 -0.03 -0.01 -0.02 0.03 -0.02 -0.05 0.05 -0.02 -0.01 -0.01 0.01 0.03 0.02 0.03 -0.05 0.02 0.02 -0.05 -0.04 0.03 0.01 -0.01 0.00 0.01 -0.01 0.00 0.02 0.03 0.01 0.04 -0.00 -0.06 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.01 0.01 -0.01 -0.01 -0.02 0.00 0.02 0.00 0.01 0.01 0.50 -0.39 -0.00 0.07 -0.03 0.02 0.01 -0.03 0.03 -0.02 0.11 -0.01 -0.04 -0.23 0.01 0.33 -0.13 0.01 -0.24 0.06 -0.03 0.18 0.13 -0.10 0.24 0.06 -0.13 -0.02 0.04 -0.01 -0.04 -0.00 -0.02 0.04 0.03 -0.00 -0.01 0.04 0.00 -0.00 0.01 0.04 -0.04 0.00 -0.01 0.04 -0.05 -0.09 0.22 -0.02 -0.02 0.00 0.01 -0.02 -0.12 0.00 0.09 -0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.18 0.02 -0.15 -0.02 -0.00 -0.02 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.05 0.01 0.00 -0.02 0.00 -0.01 0.05 -0.00 -0.01 0.00 -0.00 -0.03 -0.03 0.01 0.01 -0.02 0.05 -0.02 0.03 -0.02 0.00 0.02 0.04 0.02 0.02 -0.00 -0.01 0.02 -0.02 -0.02 0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.02 0.06 0.07 -0.03 0.00 0.05 0.10 -0.05 -0.05 -0.10 -0.04 -0.07 -0.06 -0.04 -0.07 0.08 -0.05 -0.04 0.02 -0.00 -0.02 -0.01 0.14 0.17 0.07 -0.39 0.14 -0.06 0.02 -0.01 -0.12 -0.02 0.00 -0.07 -0.07 0.01 -0.07 -0.26 0.01 -0.17 0.07 -0.00 0.23 -0.11 0.05 -0.13 0.03 -0.00 0.02 -0.03 0.05 0.01 0.03 -0.01 -0.01 0.00 -0.01 0.02 0.01 -0.01 -0.01 0.00 -0.04 -0.00 -0.01 0.01 -0.01 0.01 -0.02 -0.07 0.08 0.14 -0.04 0.00 0.05 -0.32 0.11 0.08 0.03 -0.00 -0.03 -0.20 -0.09 -0.16 0.26 -0.12 -0.10 0.09 -0.01 0.05 0.31 0.09 0.17 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.06 -0.01 -0.00 0.02 -0.00 0.01 -0.05 0.00 0.01 -0.01 0.01 0.06 0.04 -0.02 -0.03 0.03 -0.06 0.00 -0.04 0.03 0.00 -0.03 -0.05 -0.01 -0.02 0.00 0.01 0.02 0.03 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.03 -0.00 -0.05 0.04 -0.02 -0.01 -0.04 -0.01 -0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.03 0.00 0.02 -0.01 0.06 0.08 -0.19 0.41 -0.13 0.14 -0.03 0.03 0.13 0.04 -0.02 0.08 0.12 -0.02 0.08 0.29 -0.01 0.20 -0.08 0.01 -0.27 0.15 -0.07 -0.12 -0.10 0.09 0.04 0.03 -0.04 -0.03 -0.04 0.01 0.01 0.00 0.01 -0.03 -0.03 -0.01 0.01 -0.02 0.04 0.01 0.01 -0.02 0.04 -0.01 0.02 0.07 -0.08 -0.13 0.03 -0.00 -0.07 -0.27 0.10 0.08 -0.03 -0.00 0.04 -0.21 -0.08 -0.14 0.25 -0.11 -0.09 -0.10 0.01 -0.06 0.25 0.07 0.15 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.05 0.00 -0.02 -0.03 0.00 -0.00 0.05 -0.00 -0.02 -0.02 -0.01 -0.05 0.04 0.01 0.02 0.02 -0.00 0.00 -0.08 0.02 -0.01 -0.02 -0.08 0.02 -0.01 0.03 -0.01 -0.07 -0.02 0.05 -0.01 -0.01 -0.00 -0.01 0.00 -0.01 0.02 -0.01 -0.03 -0.04 0.00 0.06 -0.00 -0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.03 -0.00 -0.01 0.00 0.00 0.00 0.28 -0.01 -0.08 0.21 0.00 0.04 0.33 0.02 0.01 0.13 0.36 -0.04 0.14 0.28 -0.03 0.01 -0.02 0.06 0.32 -0.22 0.09 0.22 0.12 -0.09 0.29 0.11 -0.22 0.03 0.01 -0.00 0.00 -0.01 0.02 -0.01 0.01 0.01 0.02 -0.00 0.06 0.00 0.02 -0.00 0.03 -0.01 0.03 -0.08 0.07 0.12 0.01 -0.00 0.09 -0.10 0.05 0.02 0.03 0.00 -0.03 -0.09 -0.02 -0.05 0.07 -0.03 -0.03 0.09 -0.01 0.05 0.05 0.02 0.02 0.00 -0.00 -0.00 -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 -0.01 -0.02 -0.04 0.01 0.03 -0.02 -0.02 0.03 0.07 -0.02 0.01 0.01 0.05 -0.02 0.01 -0.01 0.01 -0.03 0.01 0.04 0.01 -0.00 -0.01 0.02 -0.00 -0.01 0.03 -0.08 -0.10 0.00 -0.00 0.01 -0.04 0.01 0.01 0.04 0.01 0.02 0.09 0.03 0.05 -0.10 0.03 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.17 0.12 -0.08 -0.31 0.02 -0.06 -0.20 -0.02 0.01 -0.06 -0.20 0.02 -0.11 -0.16 0.03 -0.11 0.06 -0.04 0.03 -0.01 0.01 0.35 0.06 -0.09 -0.08 0.00 -0.06 0.01 0.02 -0.01 -0.00 -0.00 0.01 0.01 0.02 0.02 -0.01 0.03 -0.03 -0.02 -0.02 0.03 -0.07 0.00 0.00 0.05 -0.05 -0.09 -0.02 0.00 0.00 -0.27 0.11 0.07 0.01 0.00 -0.00 -0.34 -0.11 -0.21 0.35 -0.15 -0.12 0.01 -0.00 0.01 0.21 0.06 0.11 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 -0.03 0.01 0.05 0.02 -0.04 -0.01 -0.01 0.02 -0.09 -0.02 -0.04 0.04 0.08 0.02 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.02 -0.00 0.00 0.01 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 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.09 0.04 0.03 0.64 0.01 0.09 0.06 -0.05 0.04 -0.29 -0.59 0.06 0.05 -0.06 -0.03 -0.09 0.06 -0.05 0.04 0.00 0.01 0.10 0.05 -0.05 0.08 0.02 -0.02 -0.03 0.00 0.01 -0.03 -0.00 -0.01 0.01 -0.01 -0.01 0.02 0.01 0.09 0.02 0.05 0.01 0.04 -0.02 0.04 0.08 -0.07 -0.13 -0.03 0.00 0.01 -0.01 0.01 -0.00 0.03 0.00 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 -0.01 0.02 -0.00 0.03 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.01 -0.00 -0.02 0.02 0.01 0.02 -0.03 -0.01 -0.00 0.04 -0.09 0.01 0.07 -0.01 0.01 -0.02 0.05 -0.02 -0.03 -0.00 -0.00 -0.08 -0.01 0.04 0.01 0.01 -0.00 0.01 0.00 0.00 0.01 0.04 0.02 -0.01 0.00 0.03 0.03 -0.01 0.00 -0.03 -0.00 -0.00 -0.05 -0.01 -0.02 0.05 -0.02 -0.01 0.00 -0.00 0.00 0.00 0.01 0.01 -0.12 0.35 -0.13 -0.22 0.02 -0.04 -0.24 0.00 -0.02 -0.05 -0.14 0.01 -0.10 -0.05 0.03 0.03 -0.02 -0.01 0.12 0.01 0.04 0.05 0.07 -0.03 0.63 0.22 -0.31 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.02 -0.02 0.00 -0.01 -0.00 -0.04 -0.01 -0.02 -0.01 -0.02 0.01 -0.01 0.07 -0.06 -0.11 -0.00 0.00 0.03 0.05 0.00 -0.01 0.02 0.00 -0.01 0.12 0.05 0.08 -0.15 0.07 0.05 0.02 -0.00 0.02 -0.06 0.00 -0.03 0.00 -0.00 -0.00 0.02 -0.04 -0.01 0.03 -0.02 0.00 -0.01 0.00 -0.02 0.02 -0.00 -0.03 0.00 0.11 -0.01 -0.02 -0.04 -0.02 0.01 -0.02 0.02 0.01 -0.02 0.00 0.01 0.03 0.00 -0.05 0.03 -0.03 -0.01 0.01 -0.01 0.00 0.01 0.01 0.01 0.02 0.01 0.01 -0.01 -0.00 -0.06 0.01 0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.01 -0.00 0.05 -0.00 -0.00 -0.00 -0.15 0.04 0.04 0.11 0.06 0.02 -0.10 0.02 -0.09 -0.07 -0.19 0.03 -0.01 -0.06 -0.01 0.47 -0.32 0.29 0.06 -0.16 0.01 0.05 0.02 -0.03 -0.10 -0.03 0.03 0.00 -0.05 0.01 0.00 0.01 -0.03 0.00 -0.05 -0.06 0.01 -0.06 -0.04 -0.04 -0.07 -0.02 -0.02 0.02 -0.00 -0.25 0.25 0.43 0.17 -0.02 0.07 -0.02 0.00 0.00 -0.07 -0.01 0.00 -0.05 -0.02 -0.03 0.04 -0.02 -0.02 -0.12 0.02 -0.09 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.02 0.03 0.00 0.05 -0.00 -0.06 -0.01 0.00 -0.02 0.09 -0.00 -0.15 0.03 -0.08 0.02 0.00 0.03 0.00 -0.07 -0.01 0.01 0.00 0.01 0.00 0.01 -0.00 -0.01 -0.04 0.03 0.00 0.07 0.03 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.01 -0.15 0.01 0.09 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.00 0.01 -0.01 0.16 0.00 -0.00 -0.00 0.37 0.20 -0.21 -0.08 -0.05 -0.01 0.03 -0.01 0.06 -0.00 -0.00 -0.02 -0.03 -0.01 0.02 0.08 -0.01 -0.01 0.08 -0.09 0.04 -0.26 -0.19 0.17 -0.19 -0.06 0.12 -0.02 0.03 -0.01 -0.01 -0.01 0.01 0.00 0.03 0.04 -0.01 0.02 0.00 0.03 0.04 0.01 0.04 -0.01 -0.02 0.20 -0.21 -0.37 0.27 -0.03 0.23 0.03 -0.01 0.00 -0.05 -0.02 -0.01 0.05 0.01 0.03 -0.01 0.01 0.01 -0.24 0.03 -0.11 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 -0.00 0.02 -0.01 -0.00 0.01 -0.03 0.00 0.08 0.01 0.00 -0.04 -0.00 0.01 0.01 -0.08 -0.05 0.03 -0.01 -0.01 -0.00 0.02 0.02 -0.01 -0.01 0.03 -0.02 0.06 0.04 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.02 -0.01 -0.00 0.00 0.06 -0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.10 0.00 -0.00 -0.00 0.57 0.33 -0.33 0.03 0.03 0.01 0.02 0.00 -0.02 -0.07 -0.14 -0.01 -0.04 -0.04 0.02 0.13 -0.12 0.19 0.12 -0.25 0.03 -0.24 -0.19 0.18 -0.08 -0.01 0.05 0.03 0.04 -0.00 0.02 -0.00 -0.02 0.02 0.02 -0.01 -0.02 -0.04 -0.07 0.02 -0.02 -0.06 0.03 0.02 -0.09 -0.05 0.02 0.06 -0.11 0.01 -0.08 0.02 -0.01 0.01 0.07 0.02 -0.02 0.05 0.02 0.03 -0.03 0.02 0.02 0.17 -0.02 0.08 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.02 -0.03 -0.00 0.04 0.01 0.01 0.01 0.00 -0.02 -0.00 -0.00 -0.03 -0.06 0.06 -0.07 0.02 -0.01 0.02 -0.02 -0.03 0.02 -0.02 -0.02 -0.00 0.01 0.01 -0.00 0.05 -0.09 0.05 0.00 0.01 0.01 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.03 0.00 -0.02 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 -0.00 0.02 -0.00 0.00 0.01 -0.00 0.06 0.00 -0.01 -0.01 0.32 0.13 -0.15 0.05 0.09 0.01 0.06 0.01 -0.07 -0.02 -0.06 0.00 0.00 -0.01 0.00 -0.31 0.23 -0.35 -0.14 0.40 -0.04 -0.02 -0.07 0.05 0.10 0.05 -0.02 0.15 0.05 0.02 0.13 -0.02 -0.05 0.09 0.08 -0.08 -0.01 -0.02 -0.04 0.02 0.01 -0.04 0.04 -0.00 -0.00 -0.22 0.20 0.35 0.05 0.00 -0.00 -0.02 0.02 0.02 -0.10 -0.01 0.03 0.03 0.02 0.03 -0.04 0.02 0.02 -0.13 0.02 -0.09 0.01 0.01 0.02 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.02 0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 -0.01 -0.01 -0.00 -0.11 -0.03 0.04 -0.01 0.01 0.05 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 0.01 -0.12 -0.04 0.05 -0.01 -0.04 0.00 -0.02 -0.01 0.02 -0.01 0.03 -0.01 -0.02 0.01 0.02 0.02 -0.03 0.07 0.01 -0.07 -0.00 0.03 0.03 -0.03 0.03 0.00 -0.00 0.48 0.24 0.05 0.41 -0.03 -0.27 0.32 0.24 -0.27 -0.08 -0.09 -0.20 0.07 -0.07 -0.18 0.05 0.05 -0.21 0.04 -0.07 -0.11 -0.01 -0.00 0.00 0.03 -0.02 -0.02 0.01 -0.00 -0.00 -0.03 -0.02 -0.03 0.03 -0.02 -0.02 0.01 -0.00 0.01 -0.02 -0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.00 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 -0.02 -0.03 0.03 0.01 -0.01 -0.00 0.00 0.02 -0.01 0.10 0.12 0.00 0.00 0.01 -0.14 -0.01 -0.04 0.14 -0.02 0.00 0.13 -0.03 -0.01 -0.12 -0.02 -0.05 0.01 -0.00 -0.01 -0.01 0.08 0.10 0.06 0.05 -0.05 0.01 0.02 0.00 0.02 0.01 -0.02 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.01 0.04 -0.13 -0.01 0.14 0.00 -0.27 -0.08 0.07 0.26 0.06 0.02 -0.11 -0.06 -0.01 -0.10 0.01 0.06 -0.07 -0.06 0.06 -0.03 -0.06 -0.10 0.03 -0.02 -0.07 0.06 0.02 -0.09 -0.01 0.02 0.03 0.01 0.00 0.02 0.35 -0.21 -0.20 0.03 0.00 -0.01 -0.20 -0.15 -0.23 0.21 -0.16 -0.16 0.02 -0.00 0.00 -0.28 -0.17 -0.27 0.00 -0.00 -0.00 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 -0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.02 0.00 -0.00 0.01 0.00 -0.01 -0.04 -0.01 0.01 0.00 -0.03 -0.11 -0.00 0.01 0.02 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.02 -0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.01 0.01 0.01 0.04 -0.02 -0.05 -0.05 -0.01 -0.05 -0.02 0.04 0.06 -0.03 0.03 0.03 -0.04 -0.06 0.10 -0.03 -0.03 0.08 0.02 0.02 -0.12 -0.02 0.04 -0.00 -0.00 -0.02 0.20 0.10 0.02 0.18 -0.02 -0.11 0.13 0.11 -0.10 0.12 0.27 0.43 -0.08 0.25 0.38 -0.08 -0.15 0.51 -0.01 0.01 0.01 0.02 -0.00 0.00 0.04 -0.03 -0.02 0.02 0.00 -0.01 -0.02 -0.02 -0.02 0.01 -0.02 -0.02 0.03 -0.00 0.02 -0.04 -0.02 -0.03 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.03 0.01 0.20 0.16 -0.01 -0.08 -0.02 0.00 -0.03 0.00 -0.03 -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 -0.02 0.03 -0.07 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.01 -0.02 0.01 -0.13 -0.02 -0.00 -0.00 0.02 -0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.01 -0.10 0.00 0.09 -0.00 0.01 0.01 0.03 0.01 -0.02 -0.00 0.02 0.00 0.01 0.00 -0.01 0.01 0.01 0.01 0.01 0.01 -0.01 -0.42 0.06 0.22 0.40 -0.37 0.07 -0.06 0.05 -0.00 0.10 0.03 -0.09 -0.04 -0.01 -0.01 -0.02 -0.00 0.02 -0.02 -0.00 0.03 0.03 -0.02 0.04 -0.03 0.01 0.05 0.02 -0.01 0.02 -0.00 -0.00 -0.01 -0.13 0.01 -0.19 0.05 -0.03 -0.03 -0.37 -0.02 0.18 -0.02 -0.02 -0.02 0.02 -0.02 -0.02 -0.27 0.02 -0.08 -0.04 -0.02 -0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 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 -0.02 0.01 0.01 0.01 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.04 -0.00 -0.01 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 0.00 -0.00 -0.01 0.05 0.00 -0.00 0.02 -0.04 0.18 -0.07 0.10 0.12 -0.07 -0.17 -0.03 -0.00 0.04 -0.07 -0.02 -0.02 0.04 -0.07 0.01 0.05 0.02 0.07 -0.23 0.45 -0.09 0.19 0.00 -0.27 -0.13 0.12 0.37 0.18 -0.35 0.12 -0.24 -0.13 0.21 0.15 0.03 -0.15 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.04 0.02 -0.00 -0.01 0.01 -0.00 0.02 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.04 -0.01 0.00 -0.05 0.03 -0.04 0.00 0.00 0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.02 0.00 -0.02 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.01 -0.01 -0.02 -0.05 0.03 -0.01 -0.05 -0.01 -0.01 -0.01 0.04 0.05 0.01 0.02 0.03 -0.02 -0.04 0.25 0.00 -0.26 0.35 0.20 0.09 0.28 -0.49 0.07 0.20 0.05 0.52 0.02 -0.02 0.01 -0.04 0.01 -0.01 -0.01 -0.04 -0.03 -0.04 -0.03 -0.09 0.06 0.09 0.00 0.11 -0.02 0.01 0.02 -0.01 -0.02 0.02 -0.00 -0.01 -0.04 0.01 0.01 0.00 -0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.02 -0.00 0.03 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 0.02 0.00 -0.01 0.00 -0.00 -0.01 -0.02 0.01 -0.05 0.02 0.01 0.02 0.01 -0.00 -0.01 0.01 -0.01 -0.02 0.02 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 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 -0.01 -0.01 -0.01 0.21 0.03 0.05 0.07 -0.18 0.43 -0.13 0.22 0.26 -0.16 -0.37 -0.13 -0.00 0.15 -0.17 -0.13 -0.04 0.06 -0.14 0.03 0.11 0.03 0.12 0.14 -0.30 0.06 -0.06 -0.03 0.23 0.13 0.01 -0.22 0.04 0.01 0.09 -0.09 -0.13 -0.00 -0.12 0.03 -0.07 0.03 -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 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 0.02 -0.00 -0.00 0.02 -0.00 0.02 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.03 0.01 0.01 -0.04 -0.01 0.01 0.04 -0.02 0.03 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.03 0.00 -0.02 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 0.00 -0.03 -0.01 -0.00 -0.01 0.00 0.01 -0.00 -0.01 0.13 0.01 0.02 0.04 -0.11 0.24 -0.09 0.13 0.15 -0.08 -0.21 0.28 0.02 -0.34 0.37 0.29 0.10 -0.16 0.35 -0.06 -0.25 -0.07 -0.33 0.01 -0.04 0.01 -0.01 -0.00 0.03 0.01 -0.00 -0.02 -0.01 -0.09 -0.09 0.00 -0.01 -0.02 0.08 0.01 -0.07 0.03 -0.03 -0.06 0.06 -0.00 0.00 -0.01 0.00 0.00 0.02 -0.00 0.00 -0.02 -0.00 -0.01 -0.02 0.01 0.01 0.05 -0.00 0.06 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.01 0.00 0.00 -0.00 -0.01 -0.03 0.02 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 -0.03 0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.02 -0.02 0.01 0.03 0.33 0.04 0.03 0.11 -0.30 -0.06 0.03 -0.03 -0.04 0.02 0.06 0.04 -0.01 -0.03 0.05 0.02 0.01 0.01 -0.06 0.01 0.02 0.00 0.06 -0.27 0.05 -0.05 0.33 -0.10 0.18 0.06 0.37 0.30 -0.10 0.32 0.02 0.09 -0.09 -0.23 -0.32 0.01 0.09 0.03 -0.02 -0.04 0.02 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.03 -0.02 0.00 0.00 -0.00 0.01 0.01 -0.01 0.02 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.01 -0.03 -0.00 0.02 -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 0.00 -0.01 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.17 -0.02 -0.03 -0.06 0.15 -0.15 0.04 -0.08 -0.10 0.04 0.12 0.02 0.00 -0.03 0.02 0.04 0.01 -0.01 0.01 -0.00 -0.01 -0.00 -0.01 -0.09 -0.35 0.02 0.20 -0.12 0.46 0.23 0.35 -0.01 0.17 -0.31 0.13 -0.22 -0.11 0.22 0.13 0.03 -0.15 -0.00 0.02 0.03 0.04 -0.00 0.01 0.01 -0.00 -0.00 0.02 0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 0.03 -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 -0.01 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 0.01 0.00 0.01 -0.00 -0.00 -0.06 0.03 0.03 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 0.01 -0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.02 -0.02 0.02 -0.03 0.54 0.05 0.10 0.15 -0.46 -0.24 0.10 -0.13 -0.15 0.07 0.22 0.03 -0.00 -0.01 0.00 0.01 0.00 0.01 -0.02 0.00 -0.00 -0.00 0.03 0.16 -0.02 0.03 -0.14 0.04 -0.09 -0.00 -0.16 -0.17 0.13 -0.21 0.11 -0.14 -0.00 0.21 0.14 -0.01 -0.05 0.04 -0.06 -0.10 0.01 -0.00 0.01 0.03 -0.01 -0.01 -0.00 0.00 0.01 0.03 0.01 0.02 0.04 -0.01 -0.01 0.02 -0.00 0.02 0.03 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -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 0.00 0.03 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.13 0.00 -0.02 0.00 -0.00 0.00 0.06 -0.06 -0.06 0.04 0.06 0.08 0.11 0.06 0.10 0.14 -0.08 -0.07 -0.00 0.00 -0.00 -0.13 0.01 -0.01 -0.00 -0.01 0.00 -0.01 0.07 0.01 0.01 0.02 -0.06 -0.07 0.03 -0.04 -0.04 0.02 0.06 -0.01 0.00 0.01 -0.01 -0.01 -0.00 0.06 -0.04 0.01 0.05 0.00 0.04 0.03 -0.01 0.01 -0.02 0.01 -0.01 0.00 -0.02 -0.03 0.03 -0.04 0.03 -0.04 -0.02 0.03 0.01 0.01 -0.02 0.01 -0.01 -0.02 -0.00 -0.00 0.00 -0.41 0.12 0.07 -0.00 0.00 0.00 -0.41 -0.10 -0.22 -0.46 0.16 0.10 0.00 -0.00 0.00 -0.39 -0.07 -0.16 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 0.00 -0.00 0.00 0.01 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 -0.02 0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.13 0.01 -0.00 0.04 -0.12 0.07 -0.02 0.04 0.04 -0.03 -0.06 -0.07 -0.02 0.11 -0.10 -0.10 -0.03 0.03 0.03 -0.02 0.01 0.00 -0.02 -0.11 -0.06 -0.01 0.12 -0.04 0.13 0.06 0.16 0.08 -0.14 -0.10 -0.35 0.27 0.52 0.15 0.50 -0.12 0.19 0.01 -0.00 -0.00 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 -0.02 -0.01 -0.00 -0.00 -0.01 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 -0.02 -0.01 0.08 -0.17 0.02 -0.08 -0.13 0.01 -0.04 0.00 -0.02 0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.04 0.01 -0.03 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.16 -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 0.23 -0.02 0.15 -0.00 -0.00 -0.00 -0.02 -0.01 0.01 -0.01 0.05 0.01 0.01 0.02 -0.04 -0.03 0.01 -0.02 -0.02 0.01 0.03 0.11 0.00 -0.14 0.40 0.08 0.08 -0.02 0.03 -0.00 -0.05 -0.01 -0.02 -0.00 -0.02 0.00 0.05 -0.02 0.05 0.04 0.07 0.00 0.05 -0.03 0.09 -0.09 -0.11 0.02 -0.07 0.03 -0.06 0.06 -0.04 -0.07 -0.34 0.04 -0.16 -0.00 0.00 0.00 0.22 -0.01 -0.30 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.27 0.04 -0.44 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.23 -0.01 0.12 -0.17 0.02 0.01 0.02 -0.00 0.08 -0.02 -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 0.00 -0.02 0.00 -0.04 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.18 0.02 -0.12 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.05 0.00 -0.08 -0.00 0.00 0.01 -0.02 0.00 0.01 -0.00 0.03 0.00 0.01 0.01 -0.02 0.00 0.01 -0.00 0.00 0.01 0.00 -0.39 0.08 0.13 0.02 -0.14 -0.02 0.01 -0.01 -0.00 0.06 0.02 -0.01 0.02 0.03 0.00 -0.05 0.02 -0.06 -0.05 -0.08 -0.01 -0.01 0.03 -0.00 0.02 -0.02 -0.05 -0.03 0.00 -0.00 0.05 -0.03 -0.06 0.38 -0.03 0.03 0.01 -0.00 -0.00 0.56 -0.01 -0.34 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.16 -0.01 0.01 -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 0.00 -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 -0.02 0.23 0.28 -0.00 0.00 -0.00 0.11 -0.14 -0.15 -0.11 -0.13 -0.18 0.10 0.14 0.20 -0.09 0.14 0.16 0.00 0.00 -0.00 0.01 -0.22 -0.28 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 -0.04 0.01 0.02 -0.01 -0.01 -0.00 -0.25 0.00 0.04 0.20 0.04 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.03 -0.01 -0.01 0.00 -0.02 0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.31 0.02 -0.04 0.01 -0.00 -0.01 -0.32 0.02 -0.04 0.27 0.01 0.07 0.00 -0.00 0.00 0.32 -0.00 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 -0.00 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 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.25 0.03 -0.01 -0.00 0.00 -0.00 0.32 -0.09 -0.04 0.30 0.04 0.11 -0.24 -0.01 -0.07 -0.27 0.06 0.01 0.00 -0.00 -0.00 0.12 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 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 -0.38 0.19 0.16 0.00 -0.00 -0.00 0.15 0.12 0.18 0.21 -0.15 -0.14 0.00 0.00 -0.00 -0.32 -0.16 -0.27 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -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 -0.06 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.16 -0.06 0.91 0.00 -0.29 -0.14 0.03 -0.02 -0.07 -0.05 0.02 -0.05 -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 -0.07 0.01 0.07 0.01 0.03 -0.03 0.03 -0.04 -0.01 0.02 0.04 -0.03 0.02 0.01 0.05 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 -0.01 0.01 -0.01 -0.03 -0.02 0.01 0.00 0.01 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.05 0.00 0.00 -0.02 0.00 -0.01 -0.00 -0.02 0.02 0.06 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.04 0.06 0.17 0.04 -0.15 -0.01 0.03 -0.06 -0.36 0.06 0.48 0.10 0.24 -0.19 0.17 0.28 0.10 -0.11 -0.28 0.20 -0.16 -0.05 -0.41 -0.09 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 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 0.02 -0.02 0.03 -0.03 -0.02 0.01 -0.00 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 0.05 0.11 0.02 0.01 -0.10 -0.00 0.02 0.01 0.01 -0.01 -0.03 0.01 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.10 -0.15 -0.38 -0.12 0.42 0.03 0.03 -0.05 -0.33 0.06 0.43 0.09 0.21 -0.16 0.14 -0.21 -0.07 0.09 0.18 -0.13 0.10 0.03 0.27 0.06 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.02 -0.03 0.03 0.01 0.01 -0.00 0.01 0.01 0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 0.03 0.06 -0.01 -0.01 0.09 0.00 -0.03 -0.01 -0.05 0.03 0.14 -0.08 0.02 -0.08 -0.01 -0.03 -0.01 -0.01 0.00 0.03 -0.11 -0.16 -0.40 -0.16 0.54 0.04 -0.01 0.02 0.16 -0.03 -0.20 -0.04 -0.10 0.07 -0.06 0.21 0.08 -0.08 -0.26 0.19 -0.15 -0.05 -0.38 -0.09 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 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.02 0.01 0.05 -0.02 -0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -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 -0.05 -0.07 -0.18 0.01 0.01 -0.05 0.00 -0.20 -0.08 -0.28 0.18 0.76 -0.28 0.09 -0.29 0.00 0.01 0.00 0.00 -0.00 -0.01 0.01 0.02 0.05 0.01 -0.03 -0.00 0.00 -0.00 -0.02 0.00 0.03 0.01 0.01 -0.01 0.01 -0.03 -0.01 0.01 0.09 -0.07 0.05 0.02 0.15 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 -0.02 -0.03 -0.07 -0.00 -0.00 0.00 0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.24 0.34 0.81 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.02 0.09 -0.18 0.06 -0.17 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.03 -0.03 -0.08 0.08 -0.27 -0.02 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 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 -0.07 -0.05 0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 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 -0.06 -0.05 -0.03 0.26 0.00 0.83 0.34 -0.03 0.02 0.08 -0.21 0.07 -0.20 0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 0.02 0.06 -0.01 0.04 0.00 0.01 -0.01 -0.06 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.02 -0.01 0.01 0.06 -0.04 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 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 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 0.01 0.01 0.01 -0.00 0.02 0.00 0.01 0.00 -0.00 -0.06 -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 0.05 0.07 0.18 0.01 0.01 -0.06 -0.00 -0.10 -0.04 0.05 -0.03 -0.12 -0.16 0.05 -0.14 -0.03 -0.09 -0.04 -0.01 0.00 0.02 0.18 0.23 0.64 -0.17 0.55 0.03 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.01 0.11 0.03 -0.05 0.01 -0.01 0.01 0.01 0.12 0.03 -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 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -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 0.02 -0.07 -0.02 -0.02 0.05 -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 -0.01 -0.00 -0.03 -0.01 0.01 -0.01 -0.03 -0.04 0.01 -0.04 0.03 0.07 0.03 0.01 -0.00 -0.05 0.01 0.01 0.03 -0.01 0.03 0.00 -0.03 0.04 0.38 0.08 0.56 0.11 -0.32 0.22 -0.22 -0.03 0.00 0.01 0.29 -0.20 0.17 -0.05 -0.36 -0.09 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -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 -0.01 -0.01 -0.03 0.01 -0.07 -0.00 -0.01 0.00 -0.00 -0.02 -0.01 -0.00 0.02 0.01 -0.03 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 0.06 0.08 0.19 -0.02 -0.01 0.12 0.00 0.09 0.04 -0.15 0.09 0.35 0.48 -0.16 0.45 0.03 0.09 0.04 0.02 -0.01 -0.06 0.04 0.05 0.15 -0.04 0.14 0.01 0.02 -0.02 -0.16 -0.02 -0.16 -0.03 0.05 -0.04 0.04 0.08 0.04 -0.04 0.26 -0.19 0.16 -0.04 -0.22 -0.06 -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 -0.00 0.01 0.01 0.01 -0.00 0.03 -0.02 -0.04 0.00 0.00 -0.00 0.00 -0.01 0.03 0.01 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 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 -0.07 0.02 0.01 -0.09 0.00 -0.12 -0.05 0.08 -0.05 -0.18 -0.24 0.08 -0.22 0.20 0.50 0.23 0.07 -0.02 -0.25 -0.00 -0.00 -0.01 -0.01 0.02 0.00 0.02 -0.02 -0.22 -0.04 -0.28 -0.06 0.13 -0.09 0.09 -0.08 -0.02 0.03 0.23 -0.15 0.13 -0.05 -0.34 -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 -0.01 -0.01 0.00 -0.02 -0.03 -0.05 0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.01 0.01 -0.05 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.02 0.05 -0.01 -0.01 0.06 -0.00 0.08 0.03 -0.03 0.02 0.08 0.12 -0.04 0.11 0.24 0.60 0.27 0.07 -0.03 -0.28 0.01 0.01 0.03 -0.02 0.08 0.01 -0.02 0.02 0.16 0.03 0.19 0.04 -0.09 0.06 -0.06 0.10 0.02 -0.04 -0.27 0.19 -0.16 0.05 0.37 0.09 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.02 -0.08 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 0.03 0.01 -0.01 0.01 0.03 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 0.02 -0.00 0.01 0.00 -0.08 0.10 0.67 -0.01 0.03 -0.01 0.51 -0.38 0.33 -0.08 -0.03 0.03 0.02 -0.02 0.01 -0.01 -0.06 -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 0.01 0.01 -0.00 0.00 -0.01 -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 -0.02 -0.05 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.04 -0.03 -0.11 -0.06 0.02 -0.05 -0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.05 -0.06 -0.16 0.02 -0.07 -0.00 -0.01 0.01 0.05 -0.00 -0.00 -0.00 0.06 -0.04 0.04 0.75 0.26 -0.32 0.26 -0.20 0.16 0.01 0.24 0.06 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 -0.05 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 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 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 0.01 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.09 -0.12 -0.16 0.00 -0.00 -0.00 -0.53 0.56 0.59 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.04 -0.06 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 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -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 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.40 0.49 0.71 0.00 -0.00 0.00 0.16 -0.17 -0.18 0.01 0.01 0.02 -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 0.01 -0.03 -0.09 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.13 0.33 0.14 -0.24 0.05 0.89 0.00 0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.02 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 0.02 -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 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.04 -0.05 -0.05 -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 0.11 0.13 0.19 0.00 -0.00 0.00 -0.49 0.51 0.54 0.16 0.19 0.27 0.00 -0.00 -0.00 -0.03 0.03 0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.02 0.02 -0.03 -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 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.06 -0.09 -0.00 0.00 -0.00 0.19 -0.20 -0.21 0.39 0.47 0.67 -0.00 0.00 0.00 -0.12 0.12 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 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 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 -0.07 0.00 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 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 0.00 -0.10 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 0.74 -0.03 -0.66 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.00 -0.09 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 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 0.01 -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 -0.28 -0.00 0.95 -0.00 -0.00 -0.00 0.01 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.08 -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 -0.03 0.01 -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 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -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 -0.02 -0.00 -0.00 -0.00 0.42 -0.16 0.89 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.04 0.04 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.28 0.72 -0.64 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 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 0.99999 0.0048 -0.0017 -0.00476 0.99971 0.02344 0.00181 -0.02343 0.99972 asymmetric 1 0.03451 0.00487 0.00468 0.71910 0.10147 0.09744 1007862.3 47.44 56.69 83.37 123.05 138.69 148.09 175.32 212.37 226.60 311.65 333.05 339.38 380.60 415.01 441.87 460.99 475.60 480.93 510.18 549.94 572.33 583.44 592.08 600.19 605.96 612.67 665.69 722.41 766.80 792.88 850.07 885.99 917.39 928.34 937.80 971.71 980.94 1004.32 1049.55 1098.67 1158.23 1184.43 1208.33 1228.46 1249.07 1269.79 1316.43 1321.82 1344.89 1353.46 1385.55 1390.38 1392.95 1403.87 1421.86 1439.24 1470.05 1477.28 1481.00 1515.35 1527.22 1553.20 1572.43 1580.28 1603.76 1617.32 1647.71 1650.21 1689.07 1727.63 1733.15 1749.99 1765.75 1780.36 1796.17 1809.12 1836.82 1843.68 1870.79 1896.83 1903.09 1923.33 1932.88 1942.59 1960.63 1977.17 1984.31 2000.02 2032.69 2047.45 2063.98 2085.52 2086.38 2129.30 2133.61 2145.52 2157.91 2164.53 2174.99 2178.18 2182.47 2196.74 2202.56 2261.97 2319.76 2344.82 4344.61 4364.61 4370.17 4375.34 4385.53 4391.90 4427.11 4437.93 4445.75 4451.16 4451.64 4453.28 4475.99 4481.24 4553.17 4563.19 4564.05 4599.77 4601.89 4705.54 4730.06 4935.43 5480.22 0.383874 0.403580 0.404524 0.335993 -1361.125461 -1361.105755 -1361.104811 -1361.173342 253.250 80.182 144.236 0.000 0.000 0.000 0.889 2.981 43.187 0.889 2.981 35.068 251.473 74.220 65.981 1 0.594 1.983 5.642 2 0.594 1.981 5.289 3 0.596 1.974 4.526 4 0.601 1.959 3.760 5 0.603 1.952 3.526 6 0.605 1.947 3.398 7 0.609 1.931 3.071 8 0.617 1.905 2.703 9 0.621 1.894 2.580 10 0.645 1.816 1.987 11 0.653 1.793 1.867 12 0.655 1.786 1.834 13 0.671 1.738 1.632 14 0.685 1.695 1.483 15 0.697 1.660 1.378 16 0.706 1.634 1.308 17 0.713 1.614 1.257 18 0.716 1.607 1.239 19 0.730 1.566 1.146 20 0.752 1.508 1.030 21 0.764 1.475 0.971 22 0.770 1.458 0.943 23 0.775 1.445 0.921 24 0.780 1.433 0.902 25 0.784 1.424 0.888 26 0.788 1.414 0.872 27 0.820 1.333 0.758 28 0.857 1.245 0.653 29 0.888 1.177 0.581 30 0.906 1.137 0.542 31 0.948 1.051 0.466 32 0.975 0.998 0.423 0.105633e+23 22.023798 50.711669 0.455795e+07 6.658769 15.332383 0.100000e+01 0.000000 0.000000 0.225159e+09 8.352490 19.232319 0.102929e+08 7.012539 16.146967 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 16.1149 -2.0566 -1.3240 16.2995 -112.1450 -128.3218 -120.5947 -11.9960 -12.9331 3.0867 8.2088 -7.9680 -0.2408 -11.9960 -12.9331 3.0867 372.7120 -4.9802 -14.9285 27.9581 -37.2039 -87.8148 42.2666 -3.1343 -9.4868 -7.4263 -12194.1190 -1392.5584 -737.1764 -297.3815 -663.9542 -23.5297 25.0537 -28.4609 -14.5156 -2169.7482 -1924.6485 -354.5793 191.6723 -10.5394 -45.5025 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1361.5093354 3.457E-9 1.208E-5 0.3838745 0.4035802 -1361.1057552 -1361.104811 -1361.1733421 -8.6308885,6.9058295,1.725059,6.2185734,5.6741439,8.9446822 C01 [X(C17H23Cl1N3O1)] 4.1868789 4.7281887 1.1122027 -0.661352 -0.5195349 0.0382283 -0.539744 -0.6353092 0.0073057 0.0489014 0.0152432 -0.1334001 -0.8185098 -0.1224921 0.0427963 -0.1794629 -0.8263517 -0.1044227 -0.0568709 -0.2780709 -1.2780999 -0.3953835 -0.3690354 -0.0248691 -0.4246364 -0.6569324 0.0325767 -0.0520598 0.0053533 0.1364399 -0.2316257 -0.1232351 0.3307541 -0.1079829 -0.2602249 0.2515874 0.4081149 0.5480019 -0.6307246 -0.5561372 -0.257243 -0.1174067 -0.1797914 -0.6187686 -0.0951192 -0.173747 -0.1763368 -0.8049067 0.3307568 -0.0693876 -0.0183216 0.0668496 0.5098432 0.1170563 -0.084347 0.1820078 0.9165063 0.10182 0.0335543 0.067445 -0.013013 0.0601287 0.0160707 -0.0211762 0.0529779 0.0888783 0.0569513 -0.0143305 -0.0336267 -0.1009236 -0.0089988 -0.0441999 0.1184821 0.1223345 0.1139329 0.0616084 -0.0142774 -0.0127691 -0.0393875 0.040991 0.0490581 0.0086197 0.0022195 0.1705548 -0.0219552 -0.0100972 -0.0670465 0.0023299 0.0184752 -0.0080122 -0.0477968 0.0327574 0.1408996 0.4745128 0.3315405 -0.0271715 0.3215014 0.6029978 0.0431493 0.067858 0.0306422 0.0527113 0.043922 -0.1130964 -0.0504206 -0.0483061 0.0971119 -0.0053152 -0.1371209 -0.0975338 0.1373165 -0.0309272 -0.0213178 -0.0430279 -0.0036505 0.084038 -0.0296728 -0.0010794 -0.0398823 0.0710481 0.0390305 0.0094774 0.0037762 0.0157277 0.0826708 -0.016677 -0.018083 -0.0252076 -0.045675 0.2317167 0.2520038 0.0143718 0.3000864 0.151884 0.0626239 -0.0043445 0.0407623 -0.0979688 0.5216348 0.4419511 0.0552364 0.3752713 0.6376053 0.0515402 -0.0305415 -0.1173834 0.3778278 -0.0698339 -0.0023668 -0.1062439 -0.0436488 -0.0923419 0.0470964 -0.100976 0.038848 -0.0252106 -0.1337444 -0.0155105 -0.0743379 -0.0084456 -0.0462438 0.0717298 -0.0406312 0.1099197 -0.0130252 -0.242217 -0.0988295 0.0020714 -0.1057488 -0.1557803 0.076193 0.0060548 0.0747109 -0.0710148 -0.1724409 -0.1097682 -0.0682118 -0.1094513 -0.231098 0.0180002 -0.0686463 0.0151084 -0.0649037 0.2918049 0.111332 -0.1688237 0.1281968 0.3064853 -0.1818759 -0.0951873 -0.1042232 0.7251926 0.7784416 0.7539403 -0.0946218 0.7671318 0.7711264 0.0040458 -0.0974437 0.0047767 0.0540281 -0.0345688 0.0107255 0.0607436 -0.0039567 0.0117514 -0.0167689 0.084226 -0.0139725 -0.1048966 0.022975 -0.0193433 -0.021489 -0.0322137 0.0514658 -0.0155022 -0.0628823 0.0169149 -0.2532529 -0.0937289 0.1223425 0.0287218 0.1078307 -0.0633384 -0.0381383 0.079007 -0.0830755 0.0482055 0.0609928 0.0121294 -0.0186589 0.0017408 0.0172339 -0.0548776 -0.0491426 -0.1054533 -0.1447078 -0.015495 -0.1019265 0.0551361 -0.0818633 -0.0969856 0.0728835 0.0754752 0.1175048 0.0111922 -0.0295234 -0.0402742 0.0235236 0.0226109 -0.0542653 -0.0239315 0.057685 -0.0346822 0.1080185 0.1141558 -0.0580123 0.0355358 -0.0530078 0.0862871 0.0098389 -0.0121314 -0.0094759 0.0255739 -0.0225808 -0.0465734 0.0679366 -0.0165009 0.0466958 -0.0347437 0.0962295 0.0349454 -0.1134991 -0.0420628 0.0760704 -0.0078153 0.0351423 -0.1738921 0.006492 -0.0016342 -0.015676 0.068758 0.0702832 -0.0269218 0.0208649 -0.0358899 0.0775071 -0.0263403 -0.0299539 -0.0372695 -0.1781598 -0.1072026 0.0920343 0.021245 0.1405199 -0.0306071 -0.0332954 0.0384509 -0.0476213 0.0846239 0.0328571 -0.0779979 -0.0080737 -0.1103015 -0.1585069 0.0777094 0.010387 0.1170267 0.0203304 -0.0872563 -0.0692611 -0.1214746 -0.0712586 0.06668 -0.0462153 -0.0967643 -0.0362399 0.0044195 0.0720212 -0.0582787 0.0205637 -0.0718406 -0.1660211 0.1237436 0.0244515 0.0775957 0.0121441 -0.0632616 0.1245569 0.0789701 0.1347168 -0.0174129 -0.0602914 0.0421443 -0.016727 0.0405199 0.4434364 0.0226991 -0.0265003 0.0265623 0.2632116 0.0331418 -0.0215924 0.0106897 0.4306894 0.1564862 -0.0335946 -0.012422 -0.0267446 0.1638183 -0.0195128 -0.0260401 -0.0383413 0.1926427 0.0075444 -0.0268488 0.1299131 -0.031288 0.1102088 -0.0132179 0.1249616 -0.0199572 0.0411885 0.4207505 0.1134144 -0.1149113 0.0964527 0.6828205 -0.0835007 -0.1273398 -0.1684624 0.5298783 0.1359823 -0.0351582 0.0094139 -0.0382839 0.037375 -0.0998184 0.0171451 -0.0904674 0.0851186 0.0436755 -0.0235169 0.1029715 -0.0330653 0.1334923 -0.0158138 0.1023264 -0.0166433 0.0756114 0.19052 0.0048996 0.0100165 0.0029244 0.1896129 0.0146552 0.0291244 0.0392584 0.1511803 0.1259273 -0.0344412 0.0180079 -0.0351883 -0.0084392 -0.1192348 0.017888 -0.1168969 0.0440141 316.5540713|68.2373709|315.8432081|-13.3573817|18.4235618|277.0385768 0.000010351 -0.000010124 0.000003257 0.000006012 -0.000014769 -0.000037140 -0.000003810 0.000013654 -0.000017955 -0.000029784 -0.000002730 0.000010525 -0.000021138 0.000001170 0.000020371 0.000009283 0.000043485 0.000066646 0.000018397 -0.000016270 -0.000018584 -0.000014848 -0.000022461 -0.000017174 0.000000486 -0.000002357 -0.000001332 0.000011608 0.000001923 -0.000001421 -0.000020650 0.000007959 -0.000008398 0.000002703 -0.000007805 -0.000012677 0.000002745 0.000015090 0.000002961 -0.000009621 0.000007535 -0.000012129 -0.000003908 -0.000000446 0.000010262 0.000005149 -0.000003095 0.000027307 -0.000005396 -0.000002303 -0.000001314 0.000009793 -0.000009235 0.000004640 0.000008113 -0.000004285 -0.000002942 0.000005089 -0.000011089 0.000006909 -0.000006786 0.000000343 -0.000016169 -0.000002091 -0.000013713 0.000005534 0.000008922 -0.000005329 0.000000925 0.000008904 0.000006662 -0.000003087 0.000005802 0.000003913 -0.000012487 0.000008716 0.000003749 -0.000005238 0.000006485 -0.000004212 -0.000007171 -0.000002588 -0.000004685 0.000015138 -0.000007034 0.000002000 0.000004649 0.000002095 0.000002975 0.000005339 0.000005034 -0.000001550 0.000008682 0.000006044 0.000001222 -0.000008105 -0.000000157 0.000010086 -0.000009739 -0.000010819 0.000013306 -0.000005656 -0.000007545 0.000007382 -0.000002217 -0.000001947 0.000002250 -0.000005304 -0.000005939 0.000012509 -0.000008848 0.000005564 -0.000000167 -0.000007062 -0.000013304 0.000007933 0.000008257 0.000000498 0.000003897 -0.000001363 0.000014457 -0.000005853 0.000000410 0.000003999 -0.000004167 0.000000950 0.000007575 -0.000018222 0.000006579 -0.000008734 0.000005023 0.000007680 0.000002275 -0.000009199 0.000006491 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s4;s19;s20;s21;s18;/rC:-5.2307,-4.2624,-.4309;1.3268,1.2955,1.9767;1.9867,3.182,-.0082;2.4319,3.6113,1.1955;3.4824,4.7653,-.3443;1.2644,.8602,.5913;2.5889,.1253,.1705;.1229,-.2171,.4528;2.3127,-1.2976,.7069;.8524,-1.5812,.3417;.9383,2.1569,-.1536;-.9117,-.0003,-.674;3.8743,.7053,.7753;2.7364,.0876,-1.364;-1.9973,-1.0526,-.6409;2.6341,3.9077,-.9207;-2.018,-2.1092,-1.5558;-2.9971,-1.0032,.3381;-3.0024,-3.0961,-1.5015;-3.9894,-1.9772,.4109;3.3429,4.5539,.9657;-3.9764,-3.0174,-.5136;-.4254,-.169,1.3967;2.4484,-1.315,1.7949;3.0105,-2.0272,.289;.7883,-1.9545,-.6835;.3954,-2.3377,.9817;.0169,2.5878,.2395;.8304,2.003,-1.2229;-.4131,-.0215,-1.6466;-1.3805,.9818,-.5671;3.8064,.8146,1.8593;4.7046,.0252,.563;4.1402,1.6746,.3459;1.8339,-.2573,-1.8718;2.9955,1.0696,-1.7676;3.547,-.5962,-1.6306;1.5492,.5507,2.5498;2.4619,3.785,-1.978;-1.258,-2.1683,-2.3274;2.1505,3.0939,2.0339;-3.0087,-3.9094,-2.2167;-4.7597,-1.9263,1.1705;3.8763,5.0525,1.76;-3.005,-.1898,1.0566; Gaussian 16 24-Dec-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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s4;s19;s20;s21;s18;/rC:-5.2307,-4.2624,-.4309;1.3268,1.2955,1.9767;1.9867,3.182,-.0082;2.4319,3.6113,1.1955;3.4824,4.7653,-.3443;1.2644,.8602,.5913;2.5889,.1253,.1705;.1229,-.2171,.4528;2.3127,-1.2976,.7069;.8524,-1.5812,.3417;.9383,2.1569,-.1536;-.9117,-.0003,-.674;3.8743,.7053,.7753;2.7364,.0876,-1.364;-1.9973,-1.0526,-.6409;2.6341,3.9077,-.9207;-2.018,-2.1092,-1.5558;-2.9971,-1.0032,.3381;-3.0024,-3.0961,-1.5015;-3.9894,-1.9772,.4109;3.3429,4.5539,.9657;-3.9764,-3.0174,-.5136;-.4254,-.169,1.3967;2.4484,-1.315,1.7949;3.0105,-2.0272,.289;.7883,-1.9545,-.6835;.3954,-2.3377,.9817;.0169,2.5878,.2395;.8304,2.003,-1.2229;-.4131,-.0215,-1.6466;-1.3805,.9818,-.5671;3.8064,.8146,1.8593;4.7046,.0252,.563;4.1402,1.6746,.3459;1.8339,-.2573,-1.8718;2.9955,1.0696,-1.7676;3.547,-.5962,-1.6306;1.5492,.5507,2.5498;2.4619,3.785,-1.9781;-1.258,-2.1683,-2.3274;2.1505,3.0939,2.0339;-3.0087,-3.9094,-2.2167;-4.7597,-1.9263,1.1705;3.8763,5.0525,1.76;-3.005,-.1898,1.0566; 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 CONF19 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 1963.9712187033 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 -0.0575172047 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.926821 0.000000 10.377250 2.816759 0.000000 11.106568 2.682250 1.353331 0.000000 12.546838 4.698157 2.203831 2.192270 0.000000 8.334943 1.453527 2.504373 3.049083 4.587435 0.000000 8.986599 2.494862 3.120512 3.636922 4.753126 1.572060 0.000000 6.768076 2.461618 3.903785 4.532047 6.061745 1.575594 2.505526 0.000000 8.184579 3.050991 4.547986 4.934597 6.263480 2.401748 1.545535 2.455026 0.000000 6.692514 3.342676 4.908802 5.494128 6.903926 2.488397 2.440636 1.550849 1.531761 0.000000 8.907351 2.330547 1.473407 2.483194 3.648563 1.530631 2.637573 2.582343 3.816182 3.771735 0.000000 6.072727 3.703580 4.355536 5.264840 6.490542 2.660206 3.603175 1.545048 3.739867 2.577349 2.889110 0.000000 10.441879 2.877686 3.211040 3.271355 4.229685 2.620958 1.534401 3.876487 2.540613 3.814125 3.404409 5.050123 0.000000 9.125051 3.821851 3.460596 4.365857 4.845326 2.566554 1.542082 3.197461 2.527214 3.040313 2.996747 3.713804 2.500621 0.000000 4.560871 4.838987 5.848422 6.688996 7.997646 3.976892 4.804039 2.527817 4.522476 3.060334 4.376802 1.512269 6.290560 4.922440 0.000000 11.351020 4.114338 1.333629 2.146421 1.336842 3.667412 3.936883 5.020603 5.463278 5.907261 2.555287 5.282648 3.830094 3.847132 6.792141 0.000000 4.027774 5.937886 6.813859 7.752120 8.887049 4.919456 5.403347 3.492588 4.953103 3.481139 5.376385 2.539460 6.933528 5.240834 1.397756 7.632075 0.000000 4.025216 5.163918 6.517216 7.176605 8.702015 4.657978 5.701324 3.219645 5.330779 3.892677 5.071099 2.525716 7.094107 6.079497 1.400254 7.577144 2.401840 0.000000 2.733344 7.080040 8.156935 9.044093 10.256374 6.183671 6.666036 4.677203 6.030130 4.533459 6.703788 3.826230 8.180688 6.564209 2.434488 9.008993 1.395050 2.786451 0.000000 2.733466 6.436192 7.906053 8.548676 10.092465 5.973698 6.910269 4.473373 6.345561 4.858463 6.456905 3.815391 8.316588 7.256006 2.435102 8.959692 2.787819 1.392277 2.425569 0.000000 12.376730 3.962794 2.161007 1.330848 1.334229 4.254860 4.562098 5.778678 5.947088 6.650596 3.574954 6.444434 3.889729 5.073788 7.907699 2.116211 8.915905 8.454072 10.240741 9.834881 0.000000 1.769247 7.275056 8.616545 9.376901 10.781024 6.612212 7.310726 5.057655 6.633227 5.109910 7.145403 4.303546 8.783611 7.444778 2.791625 9.582327 2.397140 2.396038 1.389478 1.391718 10.634072 0.000000 6.571641 2.356201 4.361311 4.742961 6.530614 2.136179 3.267437 1.092683 3.040898 2.177163 3.110185 2.133699 4.431476 4.205299 2.720944 5.599188 3.875277 2.903479 4.858849 4.116196 6.057370 4.936742 0.000000 8.521135 2.847055 4.866949 4.962670 6.527996 2.753542 2.175519 2.900760 1.096566 2.174818 4.258112 4.371973 2.674744 3.468259 5.076064 5.889446 5.639713 5.645661 6.614394 6.618112 5.994281 7.035971 3.119445 0.000000 8.569158 4.089444 5.317173 5.740175 6.838248 3.387840 2.196670 3.411930 1.092640 2.204321 4.690100 4.518753 2.906788 2.698137 5.185772 6.068639 5.356778 6.094449 6.364225 7.001112 6.624146 7.102134 4.060232 1.758084 0.000000 6.451218 4.234317 5.317496 6.100050 7.247658 3.126402 2.880473 2.180061 2.165285 1.092946 4.148185 2.590209 4.327334 2.903140 2.928288 6.150538 2.942807 4.034645 4.042555 4.901520 7.183661 4.884745 2.998086 3.050768 2.426706 0.000000 6.111697 3.880444 5.829137 6.291567 7.857453 3.336755 3.396432 2.202505 2.198491 1.091229 4.667489 3.148536 4.626538 4.106623 3.163774 6.901888 3.509339 3.701963 4.276301 4.436500 7.495450 4.670152 2.355707 2.433514 2.722986 1.753272 0.000000 8.655195 2.530638 2.072251 2.791721 4.134159 2.159787 3.561387 2.815010 4.537144 4.253102 1.090468 2.897449 4.325514 4.027157 4.252658 3.152443 5.424565 4.689348 6.667446 6.076114 3.931269 6.923265 3.022418 4.854242 5.501144 4.698938 4.995511 0.000000 8.753238 3.314316 2.049966 3.316645 3.928722 2.187658 2.925671 2.870081 4.100667 3.910857 1.085670 2.710999 3.865495 2.705875 4.203735 2.640572 5.013422 5.111186 6.385107 6.460771 4.196358 6.986578 3.627272 4.768060 4.825099 3.994382 4.887882 1.772630 0.000000 6.532403 4.229707 4.324972 5.419311 6.307421 2.932493 3.512132 2.175584 3.820631 2.826178 2.966617 1.093199 4.977458 3.163976 2.141098 5.025045 2.634849 3.402987 4.022341 4.565979 6.470356 4.791241 3.046913 4.658875 4.414754 2.471348 3.595329 3.248208 2.413393 0.000000 6.507273 3.728136 4.060858 4.955318 6.165317 2.889961 4.127135 2.176668 4.523103 3.518596 2.632205 1.093520 5.430535 4.287576 2.127192 4.980246 3.307337 2.715412 4.487053 4.064314 6.117119 4.768133 2.468403 5.051221 5.391450 3.652332 4.070863 2.276504 2.522063 1.762938 0.000000 10.615490 2.528456 3.521877 3.186153 4.535297 2.841066 2.193027 4.075543 2.832002 4.094927 3.752293 5.416801 1.091621 3.473229 6.589387 4.320899 7.357590 7.204582 8.540967 8.406278 3.872448 8.993612 4.369156 2.526498 3.342919 4.821019 4.726678 4.486456 4.446229 5.549243 5.728761 0.000000 10.866540 3.875789 4.204633 4.292495 4.978485 3.540274 2.154209 4.589417 2.737109 4.179604 4.386709 5.751007 1.094142 2.755255 6.893985 4.643512 7.364675 7.773392 8.567606 8.922946 4.746085 9.261537 5.201005 2.898996 2.675402 4.561866 4.932336 5.352241 4.702251 5.574543 6.262660 1.763628 0.000000 11.120459 3.273912 2.652429 2.718658 3.234398 2.999010 2.199456 4.441652 3.507694 4.627046 3.276344 5.419150 1.092997 2.722701 6.788252 2.976448 7.473722 7.623158 8.785776 8.912360 3.051256 9.414449 5.034707 3.728204 3.870788 5.046308 5.525054 4.224559 3.677479 5.251574 5.638385 1.772474 1.756760 0.000000 8.247756 4.180828 3.914667 4.973103 5.502390 2.764064 2.210741 2.886669 2.821551 2.759649 3.095574 3.006518 3.478027 1.091409 4.101909 4.346467 4.285620 5.364625 5.620202 6.486897 5.785782 6.574364 3.974362 3.865358 3.030859 2.320801 3.813121 3.981636 2.556764 2.270505 3.683733 4.354370 3.774806 3.737516 0.000000 9.893810 4.105571 2.928376 3.944359 3.990058 2.933509 2.193957 3.851973 3.491868 4.008602 2.831865 4.196097 2.715023 1.092932 5.540895 2.983709 5.940115 6.681533 7.307532 7.925793 4.442024 8.178227 4.821844 4.321719 3.717582 3.897779 5.092069 3.899420 2.419883 3.581024 4.538545 3.725211 3.073070 2.478524 1.766585 0.000000 9.587904 4.639063 4.397922 5.189782 5.514002 3.502685 2.164003 4.026020 2.734867 3.481561 4.070240 4.598962 2.754928 1.093512 5.650407 4.650005 5.767477 6.845995 7.011541 7.929227 5.771127 7.981924 5.012761 3.668494 2.453718 3.217541 4.448554 5.108527 3.781855 4.001599 5.282193 3.773243 2.557028 3.068381 1.762888 1.760089 0.000000 8.832701 0.965705 3.695730 3.461328 5.465858 2.003097 2.631085 2.649672 2.719411 3.147319 3.203374 4.092933 2.928925 4.116020 5.032759 4.948841 6.054341 5.289145 7.101328 6.452949 4.663954 7.255796 2.397208 2.204351 3.727186 4.160380 3.483202 3.440262 4.105974 4.667696 4.299259 2.375119 3.765653 3.582434 4.503774 4.582691 4.773098 0.000000 11.239675 4.808994 2.114199 3.178458 2.161336 4.073146 4.245666 5.234182 5.750133 6.063624 2.881081 5.235507 4.365804 3.758126 6.713796 1.078284 7.415489 7.621885 8.799800 8.973812 3.167470 9.479896 5.946432 6.343930 6.262795 6.117130 7.107615 3.511218 2.531330 4.781735 4.961107 5.035531 5.061922 3.559659 4.092141 2.775311 4.526948 5.638731 0.000000 4.874810 6.099574 6.673211 7.709088 8.630051 4.904379 5.128236 3.666588 4.766051 3.452939 5.315684 2.748408 6.650160 4.687446 2.152963 7.351536 1.084606 3.389211 2.141514 3.872375 8.786358 3.376427 4.308044 5.608841 5.008546 2.633583 3.703071 5.552905 4.793859 2.405407 3.610651 7.216226 6.979918 7.145269 3.663283 5.374947 5.103463 6.249783 7.028621 0.000000 10.708475 1.978821 2.050593 1.024656 3.197420 2.802785 3.532218 4.192025 4.590444 5.138510 2.670692 5.126753 3.203239 4.574627 6.446102 3.102609 7.571914 6.794102 8.795881 8.126961 2.166727 9.020807 4.205666 4.425379 5.478131 5.892881 5.804250 2.833412 3.679602 5.461104 4.867603 2.822704 4.254881 2.970352 5.156053 4.389015 5.384800 2.663735 4.082984 7.637346 0.000000 2.872451 7.966970 8.950881 9.889596 10.994949 6.992332 7.301383 5.528710 6.609544 5.184022 7.525633 4.696618 8.810351 7.050400 3.415710 9.727677 2.158466 3.869518 1.083073 3.405870 11.049747 2.152425 5.806934 7.252834 6.786092 4.537553 4.928273 7.576342 7.119175 4.709325 5.412616 9.239823 9.094115 9.426240 6.075156 7.812971 7.368684 7.961501 9.443937 2.471529 9.681440 0.000000 2.871171 6.933732 8.543881 9.076664 10.723995 6.662562 7.694871 5.222751 7.115460 5.683486 7.133988 4.681770 9.034795 8.165239 3.416981 9.647710 3.870824 2.156779 3.405258 1.083018 10.377268 2.154081 4.682466 7.260926 7.820690 5.849691 5.174992 6.637835 7.239992 5.518863 4.784972 9.020250 9.682552 9.636163 7.450999 8.817724 8.866658 6.916674 9.730617 4.955362 8.584799 4.297912 0.000000 13.210025 4.545523 3.193158 2.117070 2.160060 5.075789 5.334878 6.600374 6.624013 7.427039 4.547335 7.374299 4.457322 5.975762 8.805471 3.168577 9.850234 9.270270 11.151442 10.635112 1.078949 11.487227 6.775034 6.525733 7.282593 8.037717 8.205944 4.825095 5.241634 7.466556 7.044112 4.239682 5.233804 3.671486 6.749444 5.392897 6.596438 5.128913 4.192884 9.757453 2.624844 11.980518 11.119029 0.000000 4.873669 4.670961 6.117148 6.635352 8.282582 4.421156 5.672399 3.185843 5.443172 4.162553 4.745682 2.722663 6.942986 6.237003 2.154479 7.245639 3.388682 1.085362 3.871778 2.140248 7.925071 3.377016 2.602008 5.617069 6.336547 4.531215 4.022743 4.185090 4.971407 3.748864 2.578415 6.931681 7.728453 7.418599 5.656457 6.750489 7.093373 4.849615 7.409154 4.291614 6.190046 4.954834 2.471352 8.679232 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s4;s19;s20;s21;s18;/rC:-6.8287,-.2608,-.1963;1.9505,-.1506,-1.8089;3.5004,-1.101,.3426;4.2258,-1.1493,-.7989;5.6288,-1.2988,.8791;1.4914,.1576,-.4646;1.9634,1.5902,-.0217;-.0831,.2164,-.4713;.8725,2.4687,-.6749;-.4412,1.7244,-.4169;2.0293,-1.0199,.352;-.8194,-.6108,.6061;3.3624,1.9925,-.5069;1.9087,1.7405,1.5121;-2.32,-.5366,.4337;4.378,-1.2046,1.3414;-3.1122,.2584,1.2668;-2.9472,-1.249,-.5958;-4.4922,.3498,1.0839;-4.3228,-1.1728,-.7967;5.5056,-1.253,-.4487;-5.0799,-.3677,.0492;-.3761,-.1966,-1.4395;1.0623,2.5538,-1.7515;.8785,3.4839,-.271;-.828,1.9792,.573;-1.2212,1.9812,-1.1356;1.6574,-1.9578,-.0618;1.7495,-.9583,1.3992;-.5487,-.2503,1.602;-.5168,-1.6597,.5435;3.4824,1.8482,-1.5823;3.5192,3.0547,-.2964;4.158,1.4465,.0064;.9598,1.4125,1.9401;2.71,1.18,2.0002;2.0433,2.7933,1.7752;1.6811,.5466,-2.4204;4.0716,-1.209,2.3753;-2.6521,.8164,2.0751;3.7523,-.9596,-1.6875;-5.0957,.9683,1.7368;-4.7972,-1.7313,-1.5941;6.305,-1.2886,-1.1724;-2.3539,-1.877,-1.2527; 0.7190968 0.1014690 0.0974402 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= 1.20D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 6.76D-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= 639 638 638 639 639 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.50933535729 -1361.50933535723 0.000000000059 -1361.50933536 2 1.356320790648e+03 -7.093414108528e+03 2.411676046122e+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. PT1315S 2024-12-24T02:59:24.000 -101.56156 -19.15328 -14.47262 -14.45906 -14.36558 -10.30040 -10.29875 -10.26166 -10.25412 -10.24427 -10.19861 -10.19584 -10.19297 -10.19257 -10.19038 -10.18821 -10.18807 -10.18310 -10.17019 -10.16878 -10.16673 -10.16515 -9.47612 -7.24054 -7.23106 -7.23074 -1.16945 -1.05590 -0.97576 -0.93301 -0.90091 -0.86576 -0.84965 -0.80113 -0.79517 -0.76678 -0.75777 -0.71877 -0.71505 -0.69619 -0.69086 -0.68439 -0.64809 -0.63088 -0.61745 -0.60165 -0.58337 -0.57365 -0.55419 -0.54448 -0.52818 -0.51384 -0.50438 -0.49309 -0.48982 -0.47841 -0.47591 -0.46839 -0.45595 -0.44104 -0.43957 -0.43369 -0.42938 -0.42392 -0.42236 -0.40531 -0.39963 -0.39409 -0.38468 -0.37405 -0.37010 -0.36470 -0.36184 -0.35906 -0.35179 -0.35037 -0.33960 -0.33748 -0.32826 -0.32650 -0.32511 -0.31999 -0.29737 -0.27421 -0.25226 -0.07509 -0.03262 -0.02899 -0.01910 -0.01059 -0.00098 0.00393 0.00500 0.00861 0.01398 0.02074 0.02522 0.02709 0.03238 0.03362 0.03994 0.04407 0.04719 0.04957 0.05135 0.05614 0.06077 0.06181 0.06621 0.06727 0.07228 0.07474 0.08260 0.08456 0.08777 0.09073 0.09595 0.09950 0.10095 0.10316 0.10499 0.10844 0.11401 0.11719 0.12130 0.12197 0.12320 0.12547 0.12842 0.13232 0.13380 0.13531 0.13899 0.14194 0.14410 0.14682 0.14833 0.15458 0.15785 0.16333 0.16508 0.16708 0.16927 0.17065 0.17420 0.17726 0.17974 0.18202 0.18405 0.18531 0.18835 0.19274 0.19450 0.19648 0.19730 0.19900 0.20477 0.20762 0.21048 0.21119 0.21376 0.21589 0.21942 0.21974 0.22337 0.22676 0.22779 0.23184 0.23346 0.23424 0.23705 0.23867 0.24239 0.24401 0.24964 0.25264 0.25618 0.25812 0.26057 0.26332 0.26610 0.26792 0.27075 0.27659 0.28031 0.28120 0.28711 0.29012 0.29444 0.29631 0.29754 0.30241 0.30323 0.30653 0.31195 0.31944 0.32450 0.32532 0.33183 0.33450 0.33535 0.33948 0.33976 0.34694 0.34811 0.35664 0.35923 0.36559 0.37270 0.37618 0.37958 0.38148 0.39716 0.40452 0.40723 0.41843 0.42276 0.42990 0.43364 0.44391 0.44738 0.45205 0.45411 0.45952 0.46391 0.47900 0.48998 0.50062 0.50815 0.51027 0.51307 0.52422 0.53364 0.53763 0.54456 0.54869 0.55277 0.55449 0.56062 0.56479 0.57359 0.57862 0.58476 0.58710 0.59251 0.59648 0.59825 0.60102 0.61081 0.61871 0.62154 0.63023 0.63273 0.64439 0.64651 0.64846 0.65901 0.66372 0.66697 0.67261 0.67293 0.67733 0.68184 0.68627 0.69387 0.69825 0.70315 0.70648 0.70864 0.71115 0.71590 0.71689 0.72233 0.72690 0.73135 0.73666 0.74743 0.75055 0.75375 0.75730 0.76245 0.76947 0.77150 0.78188 0.78358 0.79004 0.79676 0.80707 0.80760 0.81233 0.82361 0.82991 0.83773 0.84271 0.84557 0.85677 0.86276 0.86390 0.86812 0.87240 0.87435 0.88439 0.89107 0.89861 0.90363 0.90658 0.91743 0.92505 0.92689 0.93851 0.94439 0.95686 0.96775 0.97233 0.98263 0.98957 1.00481 1.01974 1.02338 1.03768 1.04692 1.05496 1.06239 1.07336 1.07546 1.08175 1.08961 1.10102 1.11136 1.11773 1.13047 1.14286 1.14873 1.15374 1.16908 1.18711 1.19475 1.21125 1.21537 1.21961 1.23740 1.24869 1.25514 1.27102 1.28971 1.29479 1.30041 1.30145 1.31870 1.32923 1.35009 1.36299 1.36543 1.36859 1.38889 1.41648 1.42223 1.42873 1.44966 1.45638 1.46503 1.47004 1.48249 1.50073 1.50256 1.50793 1.51234 1.52096 1.52596 1.54669 1.54827 1.55918 1.56755 1.57044 1.57670 1.58532 1.59015 1.60042 1.60354 1.61354 1.61666 1.61829 1.62256 1.63313 1.63380 1.64278 1.65218 1.66048 1.66875 1.68028 1.68240 1.68718 1.69329 1.70027 1.70779 1.71277 1.71975 1.73133 1.74289 1.74569 1.75752 1.75970 1.76769 1.76944 1.77809 1.78686 1.79437 1.80437 1.80696 1.81525 1.81970 1.82418 1.84781 1.86033 1.86845 1.87673 1.88904 1.89545 1.89887 1.90960 1.91568 1.92048 1.92504 1.92834 1.94135 1.95223 1.95982 1.96845 1.97577 1.98159 1.99274 1.99915 2.00972 2.02429 2.03493 2.03943 2.05351 2.06311 2.07468 2.08514 2.09596 2.10365 2.11587 2.13298 2.15096 2.15731 2.16369 2.19639 2.20583 2.21408 2.21748 2.23770 2.24366 2.24980 2.26432 2.26655 2.27674 2.28322 2.29450 2.30476 2.31537 2.32212 2.32745 2.34421 2.36506 2.37057 2.39555 2.39843 2.40434 2.40817 2.41894 2.42873 2.43700 2.44382 2.44881 2.47964 2.48131 2.51070 2.51392 2.52130 2.53632 2.54238 2.55270 2.55685 2.56160 2.57350 2.58599 2.59144 2.60031 2.60918 2.61636 2.62559 2.62748 2.64436 2.64937 2.66069 2.66424 2.68061 2.68425 2.69091 2.70599 2.71791 2.72224 2.72693 2.73707 2.74445 2.75857 2.76915 2.77015 2.77957 2.78939 2.80058 2.81565 2.81667 2.82623 2.83642 2.83818 2.84741 2.85890 2.87814 2.88636 2.89171 2.89527 2.90747 2.91464 2.91808 2.92837 2.93623 2.94606 2.94889 2.97108 2.99047 3.00644 3.02793 3.04591 3.06821 3.07839 3.08929 3.10320 3.10910 3.12682 3.13099 3.14042 3.15415 3.18945 3.20494 3.21936 3.22371 3.26678 3.27215 3.29286 3.31037 3.34936 3.36900 3.38597 3.42779 3.46975 3.49569 3.49800 3.50809 3.59893 3.60462 3.64831 3.66919 3.68354 3.70789 3.74540 3.76233 3.78429 3.78929 3.80723 3.81255 3.83290 3.84856 3.85487 3.86102 3.88049 3.89001 3.90739 3.97785 3.98822 4.03160 4.08414 4.13005 4.14734 4.15005 4.18008 4.22367 4.28263 4.33855 4.34708 4.37311 4.43180 4.46154 4.74365 4.82955 4.83509 5.12226 5.18138 5.43314 5.46512 5.65609 9.77159 23.56482 23.74698 23.78778 23.86473 23.87080 23.89208 23.90726 23.91649 23.93610 23.95311 23.95810 23.98331 24.00706 24.02683 24.06472 24.09005 24.16980 25.82681 26.11494 26.59569 35.44207 35.48775 35.64276 49.97614 215.76318 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 0.324038 -0.338033 0.221421 -0.149792 -0.190105 0.552232 0.494210 0.220767 -0.541942 -0.687525 -0.717485 -0.331059 -0.565627 -0.735307 0.408504 0.082009 -0.243264 -0.833963 -0.833494 -0.507827 0.024558 0.841897 0.170472 0.166321 0.177973 0.181172 0.173335 0.253099 0.224483 0.165268 0.173768 0.171664 0.169726 0.155693 0.171745 0.146150 0.171446 0.308996 0.219586 0.153792 0.413906 0.178994 0.179265 0.221451 0.157482 1.00000 16.1149 -2.0566 -1.3240 16.2995 -112.1450 -128.3218 -120.5947 -11.9960 -12.9331 3.0867 8.2088 -7.9680 -0.2408 -11.9960 -12.9331 3.0867 372.7120 -4.9802 -14.9285 27.9581 -37.2039 -87.8148 42.2666 -3.1343 -9.4868 -7.4263 -12194.1187 -1392.5584 -737.1764 -297.3815 -663.9541 -23.5297 25.0537 -28.4609 -14.5156 -2169.7481 -1924.6485 -354.5793 191.6723 -10.5394 -45.5025 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 APULGAR 2024-12-24T00:00:00.000 0 Wavefunction metconazole_trans CONF19 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.5093354 RMSD=3.190e-09 Dipole=4.1868791,4.7281889,1.1122026 Quadrupole=-8.6308896,6.9058294,1.7250602,6.2185722,5.6741431,8.9446814 PG=C01 [X(C17H23Cl1N3O1)] 0 -5.2306543512 -4.2624216528 -0.430937024 0 1.326846488 1.2954922936 1.9767389342 0 1.9866592149 3.1819722737 -0.0081979287 0 2.4319117854 3.611305107 1.1955161782 0 3.4823636616 4.7652550098 -0.3442887414 0 1.2643579558 0.8601792873 0.5913367511 0 2.588857251 0.1253388812 0.1705251106 0 0.1229470206 -0.2170819471 0.4528267788 0 2.3127179787 -1.2975935551 0.7068916351 0 0.8523989682 -1.5811516153 0.34171519 0 0.9382931336 2.1569305905 -0.1536127064 0 -0.9116994981 -0.000313389 -0.6739791633 0 3.8742605211 0.7053090041 0.7753048468 0 2.7363770994 0.0875589481 -1.3640197239 0 -1.9972840762 -1.0526310627 -0.6409442727 0 2.6341382286 3.9076953475 -0.9207020742 0 -2.0179638373 -2.1092132963 -1.5557826322 0 -2.99713702 -1.0032326425 0.3381190516 0 -3.0024409351 -3.0961362386 -1.5014559004 0 -3.9894032204 -1.977163595 0.410921749 0 3.3429050257 4.553867953 0.965685817 0 -3.9763644082 -3.0173663947 -0.5135707165 0 -0.4254375268 -0.1690058117 1.3967120584 0 2.4484216887 -1.3150096967 1.7948891337 0 3.0104681604 -2.027233094 0.288999937 0 0.7883257688 -1.9545411141 -0.6834709724 0 0.3954290316 -2.3377139998 0.9816932474 0 0.016919119 2.587828467 0.2394755061 0 0.8303803529 2.003026989 -1.2228870982 0 -0.4130661286 -0.0215147311 -1.6466040015 0 -1.3804750461 0.9818314192 -0.5670823277 0 3.8063624639 0.8145533185 1.8593214432 0 4.7046398969 0.0251970108 0.5630198075 0 4.1402139616 1.6745827636 0.3458628299 0 1.8339114379 -0.2572590365 -1.871789673 0 2.995527302 1.0696235996 -1.7676170879 0 3.5470172755 -0.596212184 -1.6306422025 0 1.5491901332 0.5506533044 2.5497705119 0 2.4619125624 3.785010185 -1.9780497458 0 -1.2580338518 -2.1682640354 -2.3273971297 0 2.150474755 3.0938517187 2.0339405525 0 -3.0086532357 -3.9093961031 -2.2167300665 0 -4.7597303446 -1.926336833 1.1704884208 0 3.8763068024 5.0524955027 1.7600308856 0 -3.0050391189 -0.1897687043 1.0566069372 Gaussian 16 24-Dec-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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s4;s19;s20;s21;s18;/rC:-5.2307,-4.2624,-.4309;1.3268,1.2955,1.9767;1.9867,3.182,-.0082;2.4319,3.6113,1.1955;3.4824,4.7653,-.3443;1.2644,.8602,.5913;2.5889,.1253,.1705;.1229,-.2171,.4528;2.3127,-1.2976,.7069;.8524,-1.5812,.3417;.9383,2.1569,-.1536;-.9117,-.0003,-.674;3.8743,.7053,.7753;2.7364,.0876,-1.364;-1.9973,-1.0526,-.6409;2.6341,3.9077,-.9207;-2.018,-2.1092,-1.5558;-2.9971,-1.0032,.3381;-3.0024,-3.0961,-1.5015;-3.9894,-1.9772,.4109;3.3429,4.5539,.9657;-3.9764,-3.0174,-.5136;-.4254,-.169,1.3967;2.4484,-1.315,1.7949;3.0105,-2.0272,.289;.7883,-1.9545,-.6835;.3954,-2.3377,.9817;.0169,2.5878,.2395;.8304,2.003,-1.2229;-.4131,-.0215,-1.6466;-1.3805,.9818,-.5671;3.8064,.8146,1.8593;4.7046,.0252,.563;4.1402,1.6746,.3459;1.8339,-.2573,-1.8718;2.9955,1.0696,-1.7676;3.547,-.5962,-1.6306;1.5492,.5507,2.5498;2.4619,3.785,-1.9781;-1.258,-2.1683,-2.3274;2.1505,3.0939,2.0339;-3.0087,-3.9094,-2.2167;-4.7597,-1.9263,1.1705;3.8763,5.0525,1.76;-3.005,-.1898,1.0566; 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 CONF19 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 1963.9712187033 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 -0.0575172047 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.926821 0.000000 10.377250 2.816759 0.000000 11.106568 2.682250 1.353331 0.000000 12.546838 4.698157 2.203831 2.192270 0.000000 8.334943 1.453527 2.504373 3.049083 4.587435 0.000000 8.986599 2.494862 3.120512 3.636922 4.753126 1.572060 0.000000 6.768076 2.461618 3.903785 4.532047 6.061745 1.575594 2.505526 0.000000 8.184579 3.050991 4.547986 4.934597 6.263480 2.401748 1.545535 2.455026 0.000000 6.692514 3.342676 4.908802 5.494128 6.903926 2.488397 2.440636 1.550849 1.531761 0.000000 8.907351 2.330547 1.473407 2.483194 3.648563 1.530631 2.637573 2.582343 3.816182 3.771735 0.000000 6.072727 3.703580 4.355536 5.264840 6.490542 2.660206 3.603175 1.545048 3.739867 2.577349 2.889110 0.000000 10.441879 2.877686 3.211040 3.271355 4.229685 2.620958 1.534401 3.876487 2.540613 3.814125 3.404409 5.050123 0.000000 9.125051 3.821851 3.460596 4.365857 4.845326 2.566554 1.542082 3.197461 2.527214 3.040313 2.996747 3.713804 2.500621 0.000000 4.560871 4.838987 5.848422 6.688996 7.997646 3.976892 4.804039 2.527817 4.522476 3.060334 4.376802 1.512269 6.290560 4.922440 0.000000 11.351020 4.114338 1.333629 2.146421 1.336842 3.667412 3.936883 5.020603 5.463278 5.907261 2.555287 5.282648 3.830094 3.847132 6.792141 0.000000 4.027774 5.937886 6.813859 7.752120 8.887049 4.919456 5.403347 3.492588 4.953103 3.481139 5.376385 2.539460 6.933528 5.240834 1.397756 7.632075 0.000000 4.025216 5.163918 6.517216 7.176605 8.702015 4.657978 5.701324 3.219645 5.330779 3.892677 5.071099 2.525716 7.094107 6.079497 1.400254 7.577144 2.401840 0.000000 2.733344 7.080040 8.156935 9.044093 10.256374 6.183671 6.666036 4.677203 6.030130 4.533459 6.703788 3.826230 8.180688 6.564209 2.434488 9.008993 1.395050 2.786451 0.000000 2.733466 6.436192 7.906053 8.548676 10.092465 5.973698 6.910269 4.473373 6.345561 4.858463 6.456905 3.815391 8.316588 7.256006 2.435102 8.959692 2.787819 1.392277 2.425569 0.000000 12.376730 3.962794 2.161007 1.330848 1.334229 4.254860 4.562098 5.778678 5.947088 6.650596 3.574954 6.444434 3.889729 5.073788 7.907699 2.116211 8.915905 8.454072 10.240741 9.834881 0.000000 1.769247 7.275056 8.616545 9.376901 10.781024 6.612212 7.310726 5.057655 6.633227 5.109910 7.145403 4.303546 8.783611 7.444778 2.791625 9.582327 2.397140 2.396038 1.389478 1.391718 10.634072 0.000000 6.571641 2.356201 4.361311 4.742961 6.530614 2.136179 3.267437 1.092683 3.040898 2.177163 3.110185 2.133699 4.431476 4.205299 2.720944 5.599188 3.875277 2.903479 4.858849 4.116196 6.057370 4.936742 0.000000 8.521135 2.847055 4.866949 4.962670 6.527996 2.753542 2.175519 2.900760 1.096566 2.174818 4.258112 4.371973 2.674744 3.468259 5.076064 5.889446 5.639713 5.645661 6.614394 6.618112 5.994281 7.035971 3.119445 0.000000 8.569158 4.089444 5.317173 5.740175 6.838248 3.387840 2.196670 3.411930 1.092640 2.204321 4.690100 4.518753 2.906788 2.698137 5.185772 6.068639 5.356778 6.094449 6.364225 7.001112 6.624146 7.102134 4.060232 1.758084 0.000000 6.451218 4.234317 5.317496 6.100050 7.247658 3.126402 2.880473 2.180061 2.165285 1.092946 4.148185 2.590209 4.327334 2.903140 2.928288 6.150538 2.942807 4.034645 4.042555 4.901520 7.183661 4.884745 2.998086 3.050768 2.426706 0.000000 6.111697 3.880444 5.829137 6.291567 7.857453 3.336755 3.396432 2.202505 2.198491 1.091229 4.667489 3.148536 4.626538 4.106623 3.163774 6.901888 3.509339 3.701963 4.276301 4.436500 7.495450 4.670152 2.355707 2.433514 2.722986 1.753272 0.000000 8.655195 2.530638 2.072251 2.791721 4.134159 2.159787 3.561387 2.815010 4.537144 4.253102 1.090468 2.897449 4.325514 4.027157 4.252658 3.152443 5.424565 4.689348 6.667446 6.076114 3.931269 6.923265 3.022418 4.854242 5.501144 4.698938 4.995511 0.000000 8.753238 3.314316 2.049966 3.316645 3.928722 2.187658 2.925671 2.870081 4.100667 3.910857 1.085670 2.710999 3.865495 2.705875 4.203735 2.640572 5.013422 5.111186 6.385107 6.460771 4.196358 6.986578 3.627272 4.768060 4.825099 3.994382 4.887882 1.772630 0.000000 6.532403 4.229707 4.324972 5.419311 6.307421 2.932493 3.512132 2.175584 3.820631 2.826178 2.966617 1.093199 4.977458 3.163976 2.141098 5.025045 2.634849 3.402987 4.022341 4.565979 6.470356 4.791241 3.046913 4.658875 4.414754 2.471348 3.595329 3.248208 2.413393 0.000000 6.507273 3.728136 4.060858 4.955318 6.165317 2.889961 4.127135 2.176668 4.523103 3.518596 2.632205 1.093520 5.430535 4.287576 2.127192 4.980246 3.307337 2.715412 4.487053 4.064314 6.117119 4.768133 2.468403 5.051221 5.391450 3.652332 4.070863 2.276504 2.522063 1.762938 0.000000 10.615490 2.528456 3.521877 3.186153 4.535297 2.841066 2.193027 4.075543 2.832002 4.094927 3.752293 5.416801 1.091621 3.473229 6.589387 4.320899 7.357590 7.204582 8.540967 8.406278 3.872448 8.993612 4.369156 2.526498 3.342919 4.821019 4.726678 4.486456 4.446229 5.549243 5.728761 0.000000 10.866540 3.875789 4.204633 4.292495 4.978485 3.540274 2.154209 4.589417 2.737109 4.179604 4.386709 5.751007 1.094142 2.755255 6.893985 4.643512 7.364675 7.773392 8.567606 8.922946 4.746085 9.261537 5.201005 2.898996 2.675402 4.561866 4.932336 5.352241 4.702251 5.574543 6.262660 1.763628 0.000000 11.120459 3.273912 2.652429 2.718658 3.234398 2.999010 2.199456 4.441652 3.507694 4.627046 3.276344 5.419150 1.092997 2.722701 6.788252 2.976448 7.473722 7.623158 8.785776 8.912360 3.051256 9.414449 5.034707 3.728204 3.870788 5.046308 5.525054 4.224559 3.677479 5.251574 5.638385 1.772474 1.756760 0.000000 8.247756 4.180828 3.914667 4.973103 5.502390 2.764064 2.210741 2.886669 2.821551 2.759649 3.095574 3.006518 3.478027 1.091409 4.101909 4.346467 4.285620 5.364625 5.620202 6.486897 5.785782 6.574364 3.974362 3.865358 3.030859 2.320801 3.813121 3.981636 2.556764 2.270505 3.683733 4.354370 3.774806 3.737516 0.000000 9.893810 4.105571 2.928376 3.944359 3.990058 2.933509 2.193957 3.851973 3.491868 4.008602 2.831865 4.196097 2.715023 1.092932 5.540895 2.983709 5.940115 6.681533 7.307532 7.925793 4.442024 8.178227 4.821844 4.321719 3.717582 3.897779 5.092069 3.899420 2.419883 3.581024 4.538545 3.725211 3.073070 2.478524 1.766585 0.000000 9.587904 4.639063 4.397922 5.189782 5.514002 3.502685 2.164003 4.026020 2.734867 3.481561 4.070240 4.598962 2.754928 1.093512 5.650407 4.650005 5.767477 6.845995 7.011541 7.929227 5.771127 7.981924 5.012761 3.668494 2.453718 3.217541 4.448554 5.108527 3.781855 4.001599 5.282193 3.773243 2.557028 3.068381 1.762888 1.760089 0.000000 8.832701 0.965705 3.695730 3.461328 5.465858 2.003097 2.631085 2.649672 2.719411 3.147319 3.203374 4.092933 2.928925 4.116020 5.032759 4.948841 6.054341 5.289145 7.101328 6.452949 4.663954 7.255796 2.397208 2.204351 3.727186 4.160380 3.483202 3.440262 4.105974 4.667696 4.299259 2.375119 3.765653 3.582434 4.503774 4.582691 4.773098 0.000000 11.239675 4.808994 2.114199 3.178458 2.161336 4.073146 4.245666 5.234182 5.750133 6.063624 2.881081 5.235507 4.365804 3.758126 6.713796 1.078284 7.415489 7.621885 8.799800 8.973812 3.167470 9.479896 5.946432 6.343930 6.262795 6.117130 7.107615 3.511218 2.531330 4.781735 4.961107 5.035531 5.061922 3.559659 4.092141 2.775311 4.526948 5.638731 0.000000 4.874810 6.099574 6.673211 7.709088 8.630051 4.904379 5.128236 3.666588 4.766051 3.452939 5.315684 2.748408 6.650160 4.687446 2.152963 7.351536 1.084606 3.389211 2.141514 3.872375 8.786358 3.376427 4.308044 5.608841 5.008546 2.633583 3.703071 5.552905 4.793859 2.405407 3.610651 7.216226 6.979918 7.145269 3.663283 5.374947 5.103463 6.249783 7.028621 0.000000 10.708475 1.978821 2.050593 1.024656 3.197420 2.802785 3.532218 4.192025 4.590444 5.138510 2.670692 5.126753 3.203239 4.574627 6.446102 3.102609 7.571914 6.794102 8.795881 8.126961 2.166727 9.020807 4.205666 4.425379 5.478131 5.892881 5.804250 2.833412 3.679602 5.461104 4.867603 2.822704 4.254881 2.970352 5.156053 4.389015 5.384800 2.663735 4.082984 7.637346 0.000000 2.872451 7.966970 8.950881 9.889596 10.994949 6.992332 7.301383 5.528710 6.609544 5.184022 7.525633 4.696618 8.810351 7.050400 3.415710 9.727677 2.158466 3.869518 1.083073 3.405870 11.049747 2.152425 5.806934 7.252834 6.786092 4.537553 4.928273 7.576342 7.119175 4.709325 5.412616 9.239823 9.094115 9.426240 6.075156 7.812971 7.368684 7.961501 9.443937 2.471529 9.681440 0.000000 2.871171 6.933732 8.543881 9.076664 10.723995 6.662562 7.694871 5.222751 7.115460 5.683486 7.133988 4.681770 9.034795 8.165239 3.416981 9.647710 3.870824 2.156779 3.405258 1.083018 10.377268 2.154081 4.682466 7.260926 7.820690 5.849691 5.174992 6.637835 7.239992 5.518863 4.784972 9.020250 9.682552 9.636163 7.450999 8.817724 8.866658 6.916674 9.730617 4.955362 8.584799 4.297912 0.000000 13.210025 4.545523 3.193158 2.117070 2.160060 5.075789 5.334878 6.600374 6.624013 7.427039 4.547335 7.374299 4.457322 5.975762 8.805471 3.168577 9.850234 9.270270 11.151442 10.635112 1.078949 11.487227 6.775034 6.525733 7.282593 8.037717 8.205944 4.825095 5.241634 7.466556 7.044112 4.239682 5.233804 3.671486 6.749444 5.392897 6.596438 5.128913 4.192884 9.757453 2.624844 11.980518 11.119029 0.000000 4.873669 4.670961 6.117148 6.635352 8.282582 4.421156 5.672399 3.185843 5.443172 4.162553 4.745682 2.722663 6.942986 6.237003 2.154479 7.245639 3.388682 1.085362 3.871778 2.140248 7.925071 3.377016 2.602008 5.617069 6.336547 4.531215 4.022743 4.185090 4.971407 3.748864 2.578415 6.931681 7.728453 7.418599 5.656457 6.750489 7.093373 4.849615 7.409154 4.291614 6.190046 4.954834 2.471352 8.679232 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s4;s19;s20;s21;s18;/rC:-6.8287,-.2608,-.1963;1.9505,-.1506,-1.8089;3.5004,-1.101,.3426;4.2258,-1.1493,-.7989;5.6288,-1.2988,.8791;1.4914,.1576,-.4646;1.9634,1.5902,-.0217;-.0831,.2164,-.4713;.8725,2.4687,-.6749;-.4412,1.7244,-.4169;2.0293,-1.0199,.352;-.8194,-.6108,.6061;3.3624,1.9925,-.5069;1.9087,1.7405,1.5121;-2.32,-.5366,.4337;4.378,-1.2046,1.3414;-3.1122,.2584,1.2668;-2.9472,-1.249,-.5958;-4.4922,.3498,1.0839;-4.3228,-1.1728,-.7967;5.5056,-1.253,-.4487;-5.0799,-.3677,.0492;-.3761,-.1966,-1.4395;1.0623,2.5538,-1.7515;.8785,3.4839,-.271;-.828,1.9792,.573;-1.2212,1.9812,-1.1356;1.6574,-1.9578,-.0618;1.7495,-.9583,1.3992;-.5487,-.2503,1.602;-.5168,-1.6597,.5435;3.4824,1.8482,-1.5823;3.5192,3.0547,-.2964;4.158,1.4465,.0064;.9598,1.4125,1.9401;2.71,1.18,2.0002;2.0433,2.7933,1.7752;1.6811,.5466,-2.4204;4.0716,-1.209,2.3753;-2.6521,.8164,2.0751;3.7523,-.9596,-1.6875;-5.0957,.9683,1.7368;-4.7972,-1.7313,-1.5941;6.305,-1.2886,-1.1724;-2.3539,-1.877,-1.2527; 0.7190968 0.1014690 0.0974402 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= 1.20D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 6.76D-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= 639 638 638 639 639 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.50933535729 -1361.50933535725 0.000000000047 -1361.50933536 2 1.356320790648e+03 -7.093414108528e+03 2.411676046122e+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 4.4480 278.74 0.0004 0.000 85 86 0.70515 -1361.34587464 2 Singlet-A 5.0621 244.93 0.0015 0.000 84 86 0.66611 84 88 0.10238 85 87 -0.17690 3 Singlet-A 5.0902 243.58 0.0081 0.000 84 86 0.23428 84 87 0.17470 84 88 -0.29186 85 87 0.51077 85 88 0.25520 4 Singlet-A 5.2984 234.00 0.0112 0.000 83 86 0.70305 5 Singlet-A 5.5805 222.17 0.2595 0.000 84 87 0.24865 85 87 -0.31972 85 88 0.56499 6 Singlet-A 5.8454 212.11 0.0007 0.000 85 90 0.36372 85 91 0.51569 85 92 0.13578 85 93 0.23277 85 95 -0.10727 7 Singlet-A 6.0012 206.60 0.0001 0.000 85 89 0.70254 8 Singlet-A 6.0227 205.86 0.0573 0.000 76 86 0.18197 82 86 0.66101 9 Singlet-A 6.0730 204.16 0.0293 0.000 72 86 -0.10487 74 86 -0.10718 75 86 0.30911 76 86 0.41795 77 86 -0.16378 80 86 0.34930 82 86 -0.19527 10 Singlet-A 6.0944 203.44 0.0033 0.000 85 90 -0.43644 85 92 0.45472 85 93 0.29038 PT32041.800S 2024-12-24T04:07:30.000 -101.56156 -19.15328 -14.47262 -14.45906 -14.36558 -10.30040 -10.29875 -10.26166 -10.25412 -10.24427 -10.19861 -10.19584 -10.19297 -10.19257 -10.19038 -10.18821 -10.18807 -10.18310 -10.17019 -10.16878 -10.16673 -10.16515 -9.47612 -7.24054 -7.23106 -7.23074 -1.16945 -1.05590 -0.97576 -0.93301 -0.90091 -0.86576 -0.84965 -0.80113 -0.79517 -0.76678 -0.75777 -0.71877 -0.71505 -0.69619 -0.69086 -0.68439 -0.64809 -0.63088 -0.61745 -0.60165 -0.58337 -0.57365 -0.55419 -0.54448 -0.52818 -0.51384 -0.50438 -0.49309 -0.48982 -0.47841 -0.47591 -0.46839 -0.45595 -0.44104 -0.43957 -0.43369 -0.42938 -0.42392 -0.42236 -0.40531 -0.39963 -0.39409 -0.38468 -0.37405 -0.37010 -0.36470 -0.36184 -0.35906 -0.35179 -0.35037 -0.33960 -0.33748 -0.32826 -0.32650 -0.32511 -0.31999 -0.29737 -0.27421 -0.25226 -0.07509 -0.03262 -0.02899 -0.01910 -0.01059 -0.00098 0.00393 0.00500 0.00861 0.01398 0.02074 0.02522 0.02709 0.03238 0.03362 0.03994 0.04407 0.04719 0.04957 0.05135 0.05614 0.06077 0.06181 0.06621 0.06727 0.07228 0.07474 0.08260 0.08456 0.08777 0.09073 0.09595 0.09950 0.10095 0.10316 0.10499 0.10844 0.11401 0.11719 0.12130 0.12197 0.12320 0.12547 0.12842 0.13232 0.13380 0.13531 0.13899 0.14194 0.14410 0.14682 0.14833 0.15458 0.15785 0.16333 0.16508 0.16708 0.16927 0.17065 0.17420 0.17726 0.17974 0.18202 0.18405 0.18531 0.18835 0.19274 0.19450 0.19648 0.19730 0.19900 0.20477 0.20762 0.21048 0.21119 0.21376 0.21589 0.21942 0.21974 0.22337 0.22676 0.22779 0.23184 0.23346 0.23424 0.23705 0.23867 0.24239 0.24401 0.24964 0.25264 0.25618 0.25812 0.26057 0.26332 0.26610 0.26792 0.27075 0.27659 0.28031 0.28120 0.28711 0.29012 0.29444 0.29631 0.29754 0.30241 0.30323 0.30653 0.31195 0.31944 0.32450 0.32532 0.33183 0.33450 0.33535 0.33948 0.33976 0.34694 0.34811 0.35664 0.35923 0.36559 0.37270 0.37618 0.37958 0.38148 0.39716 0.40452 0.40723 0.41843 0.42276 0.42990 0.43364 0.44391 0.44738 0.45205 0.45411 0.45952 0.46391 0.47900 0.48998 0.50062 0.50815 0.51027 0.51307 0.52422 0.53364 0.53763 0.54456 0.54869 0.55277 0.55449 0.56062 0.56479 0.57359 0.57862 0.58476 0.58710 0.59251 0.59648 0.59825 0.60102 0.61081 0.61871 0.62154 0.63023 0.63273 0.64439 0.64651 0.64846 0.65901 0.66372 0.66697 0.67261 0.67293 0.67733 0.68184 0.68627 0.69387 0.69825 0.70315 0.70648 0.70864 0.71115 0.71590 0.71689 0.72233 0.72690 0.73135 0.73666 0.74743 0.75055 0.75375 0.75730 0.76245 0.76947 0.77150 0.78188 0.78358 0.79004 0.79676 0.80707 0.80760 0.81233 0.82361 0.82991 0.83773 0.84271 0.84557 0.85677 0.86276 0.86390 0.86812 0.87240 0.87435 0.88439 0.89107 0.89861 0.90363 0.90658 0.91743 0.92505 0.92689 0.93851 0.94439 0.95686 0.96775 0.97233 0.98263 0.98957 1.00481 1.01974 1.02338 1.03768 1.04692 1.05496 1.06239 1.07336 1.07546 1.08175 1.08961 1.10102 1.11136 1.11773 1.13047 1.14286 1.14873 1.15374 1.16908 1.18711 1.19475 1.21125 1.21537 1.21961 1.23740 1.24869 1.25514 1.27102 1.28971 1.29479 1.30041 1.30145 1.31870 1.32923 1.35009 1.36299 1.36543 1.36859 1.38889 1.41648 1.42223 1.42873 1.44966 1.45638 1.46503 1.47004 1.48249 1.50073 1.50256 1.50793 1.51234 1.52096 1.52596 1.54669 1.54827 1.55918 1.56755 1.57044 1.57670 1.58532 1.59015 1.60042 1.60354 1.61354 1.61666 1.61829 1.62256 1.63313 1.63380 1.64278 1.65218 1.66048 1.66875 1.68028 1.68240 1.68718 1.69329 1.70027 1.70779 1.71277 1.71975 1.73133 1.74289 1.74569 1.75752 1.75970 1.76769 1.76944 1.77809 1.78686 1.79437 1.80437 1.80696 1.81525 1.81970 1.82418 1.84781 1.86033 1.86845 1.87673 1.88904 1.89545 1.89887 1.90960 1.91568 1.92048 1.92504 1.92834 1.94135 1.95223 1.95982 1.96845 1.97577 1.98159 1.99274 1.99915 2.00972 2.02429 2.03493 2.03943 2.05351 2.06311 2.07468 2.08514 2.09596 2.10365 2.11587 2.13298 2.15096 2.15731 2.16369 2.19639 2.20583 2.21408 2.21748 2.23770 2.24366 2.24980 2.26432 2.26655 2.27674 2.28322 2.29450 2.30476 2.31537 2.32212 2.32745 2.34421 2.36506 2.37057 2.39555 2.39843 2.40434 2.40817 2.41894 2.42873 2.43700 2.44382 2.44881 2.47964 2.48131 2.51070 2.51392 2.52130 2.53632 2.54238 2.55270 2.55685 2.56160 2.57350 2.58599 2.59144 2.60031 2.60918 2.61636 2.62559 2.62748 2.64436 2.64937 2.66069 2.66424 2.68061 2.68425 2.69091 2.70599 2.71791 2.72224 2.72693 2.73707 2.74445 2.75857 2.76915 2.77015 2.77957 2.78939 2.80058 2.81565 2.81667 2.82623 2.83642 2.83818 2.84741 2.85890 2.87814 2.88636 2.89171 2.89527 2.90747 2.91464 2.91808 2.92837 2.93623 2.94606 2.94889 2.97108 2.99047 3.00644 3.02793 3.04591 3.06821 3.07839 3.08929 3.10320 3.10910 3.12682 3.13099 3.14042 3.15415 3.18945 3.20494 3.21936 3.22371 3.26678 3.27215 3.29286 3.31037 3.34936 3.36900 3.38597 3.42779 3.46975 3.49569 3.49800 3.50809 3.59893 3.60462 3.64831 3.66919 3.68354 3.70789 3.74540 3.76233 3.78429 3.78929 3.80723 3.81255 3.83290 3.84856 3.85487 3.86102 3.88049 3.89001 3.90739 3.97785 3.98822 4.03160 4.08414 4.13005 4.14734 4.15005 4.18008 4.22367 4.28263 4.33855 4.34708 4.37311 4.43180 4.46154 4.74365 4.82955 4.83509 5.12226 5.18138 5.43314 5.46512 5.65609 9.77159 23.56482 23.74698 23.78778 23.86473 23.87080 23.89208 23.90726 23.91649 23.93610 23.95311 23.95810 23.98331 24.00706 24.02683 24.06472 24.09005 24.16980 25.82681 26.11494 26.59569 35.44207 35.48775 35.64276 49.97614 215.76318 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 0.324038 -0.338033 0.221421 -0.149792 -0.190105 0.552232 0.494210 0.220767 -0.541942 -0.687525 -0.717485 -0.331059 -0.565627 -0.735307 0.408504 0.082009 -0.243264 -0.833964 -0.833494 -0.507827 0.024558 0.841897 0.170472 0.166321 0.177973 0.181172 0.173335 0.253099 0.224483 0.165268 0.173768 0.171664 0.169726 0.155693 0.171745 0.146150 0.171446 0.308996 0.219586 0.153792 0.413906 0.178994 0.179265 0.221451 0.157482 1.00000 16.1149 -2.0566 -1.3240 16.2995 -112.1450 -128.3218 -120.5947 -11.9960 -12.9331 3.0867 8.2088 -7.9680 -0.2408 -11.9960 -12.9331 3.0867 372.7120 -4.9802 -14.9285 27.9581 -37.2039 -87.8148 42.2666 -3.1343 -9.4868 -7.4263 -12194.1187 -1392.5584 -737.1764 -297.3815 -663.9541 -23.5297 25.0537 -28.4609 -14.5156 -2169.7481 -1924.6485 -354.5793 191.6723 -10.5394 -45.5025 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 APULGAR 2024-12-24T00:00:00.000 0 Electronic spectrum metconazole_trans CONF19 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.5093354 RMSD=3.233e-09 PG=C01 [X(C17H23Cl1N3O1)] 0 -5.2306543512 -4.2624216528 -0.430937024 0 1.326846488 1.2954922936 1.9767389342 0 1.9866592149 3.1819722737 -0.0081979287 0 2.4319117854 3.611305107 1.1955161782 0 3.4823636616 4.7652550098 -0.3442887414 0 1.2643579558 0.8601792873 0.5913367511 0 2.588857251 0.1253388812 0.1705251106 0 0.1229470206 -0.2170819471 0.4528267788 0 2.3127179787 -1.2975935551 0.7068916351 0 0.8523989682 -1.5811516153 0.34171519 0 0.9382931336 2.1569305905 -0.1536127064 0 -0.9116994981 -0.000313389 -0.6739791633 0 3.8742605211 0.7053090041 0.7753048468 0 2.7363770994 0.0875589481 -1.3640197239 0 -1.9972840762 -1.0526310627 -0.6409442727 0 2.6341382286 3.9076953475 -0.9207020742 0 -2.0179638373 -2.1092132963 -1.5557826322 0 -2.99713702 -1.0032326425 0.3381190516 0 -3.0024409351 -3.0961362386 -1.5014559004 0 -3.9894032204 -1.977163595 0.410921749 0 3.3429050257 4.553867953 0.965685817 0 -3.9763644082 -3.0173663947 -0.5135707165 0 -0.4254375268 -0.1690058117 1.3967120584 0 2.4484216887 -1.3150096967 1.7948891337 0 3.0104681604 -2.027233094 0.288999937 0 0.7883257688 -1.9545411141 -0.6834709724 0 0.3954290316 -2.3377139998 0.9816932474 0 0.016919119 2.587828467 0.2394755061 0 0.8303803529 2.003026989 -1.2228870982 0 -0.4130661286 -0.0215147311 -1.6466040015 0 -1.3804750461 0.9818314192 -0.5670823277 0 3.8063624639 0.8145533185 1.8593214432 0 4.7046398969 0.0251970108 0.5630198075 0 4.1402139616 1.6745827636 0.3458628299 0 1.8339114379 -0.2572590365 -1.871789673 0 2.995527302 1.0696235996 -1.7676170879 0 3.5470172755 -0.596212184 -1.6306422025 0 1.5491901332 0.5506533044 2.5497705119 0 2.4619125624 3.785010185 -1.9780497458 0 -1.2580338518 -2.1682640354 -2.3273971297 0 2.150474755 3.0938517187 2.0339405525 0 -3.0086532357 -3.9093961031 -2.2167300665 0 -4.7597303446 -1.926336833 1.1704884208 0 3.8763068024 5.0524955027 1.7600308856 0 -3.0050391189 -0.1897687043 1.0566069372 Gaussian 16 24-Dec-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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s4;s19;s20;s21;s18;/rC:-5.2307,-4.2624,-.4309;1.3268,1.2955,1.9767;1.9867,3.182,-.0082;2.4319,3.6113,1.1955;3.4824,4.7653,-.3443;1.2644,.8602,.5913;2.5889,.1253,.1705;.1229,-.2171,.4528;2.3127,-1.2976,.7069;.8524,-1.5812,.3417;.9383,2.1569,-.1536;-.9117,-.0003,-.674;3.8743,.7053,.7753;2.7364,.0876,-1.364;-1.9973,-1.0526,-.6409;2.6341,3.9077,-.9207;-2.018,-2.1092,-1.5558;-2.9971,-1.0032,.3381;-3.0024,-3.0961,-1.5015;-3.9894,-1.9772,.4109;3.3429,4.5539,.9657;-3.9764,-3.0174,-.5136;-.4254,-.169,1.3967;2.4484,-1.315,1.7949;3.0105,-2.0272,.289;.7883,-1.9545,-.6835;.3954,-2.3377,.9817;.0169,2.5878,.2395;.8304,2.003,-1.2229;-.4131,-.0215,-1.6466;-1.3805,.9818,-.5671;3.8064,.8146,1.8593;4.7046,.0252,.563;4.1402,1.6746,.3459;1.8339,-.2573,-1.8718;2.9955,1.0696,-1.7676;3.547,-.5962,-1.6306;1.5492,.5507,2.5498;2.4619,3.785,-1.9781;-1.258,-2.1683,-2.3274;2.1505,3.0939,2.0339;-3.0087,-3.9094,-2.2167;-4.7597,-1.9263,1.1705;3.8763,5.0525,1.76;-3.005,-.1898,1.0566; 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 CONF19 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 1963.9712187033 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 -0.0575172047 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.926821 0.000000 10.377250 2.816759 0.000000 11.106568 2.682250 1.353331 0.000000 12.546838 4.698157 2.203831 2.192270 0.000000 8.334943 1.453527 2.504373 3.049083 4.587435 0.000000 8.986599 2.494862 3.120512 3.636922 4.753126 1.572060 0.000000 6.768076 2.461618 3.903785 4.532047 6.061745 1.575594 2.505526 0.000000 8.184579 3.050991 4.547986 4.934597 6.263480 2.401748 1.545535 2.455026 0.000000 6.692514 3.342676 4.908802 5.494128 6.903926 2.488397 2.440636 1.550849 1.531761 0.000000 8.907351 2.330547 1.473407 2.483194 3.648563 1.530631 2.637573 2.582343 3.816182 3.771735 0.000000 6.072727 3.703580 4.355536 5.264840 6.490542 2.660206 3.603175 1.545048 3.739867 2.577349 2.889110 0.000000 10.441879 2.877686 3.211040 3.271355 4.229685 2.620958 1.534401 3.876487 2.540613 3.814125 3.404409 5.050123 0.000000 9.125051 3.821851 3.460596 4.365857 4.845326 2.566554 1.542082 3.197461 2.527214 3.040313 2.996747 3.713804 2.500621 0.000000 4.560871 4.838987 5.848422 6.688996 7.997646 3.976892 4.804039 2.527817 4.522476 3.060334 4.376802 1.512269 6.290560 4.922440 0.000000 11.351020 4.114338 1.333629 2.146421 1.336842 3.667412 3.936883 5.020603 5.463278 5.907261 2.555287 5.282648 3.830094 3.847132 6.792141 0.000000 4.027774 5.937886 6.813859 7.752120 8.887049 4.919456 5.403347 3.492588 4.953103 3.481139 5.376385 2.539460 6.933528 5.240834 1.397756 7.632075 0.000000 4.025216 5.163918 6.517216 7.176605 8.702015 4.657978 5.701324 3.219645 5.330779 3.892677 5.071099 2.525716 7.094107 6.079497 1.400254 7.577144 2.401840 0.000000 2.733344 7.080040 8.156935 9.044093 10.256374 6.183671 6.666036 4.677203 6.030130 4.533459 6.703788 3.826230 8.180688 6.564209 2.434488 9.008993 1.395050 2.786451 0.000000 2.733466 6.436192 7.906053 8.548676 10.092465 5.973698 6.910269 4.473373 6.345561 4.858463 6.456905 3.815391 8.316588 7.256006 2.435102 8.959692 2.787819 1.392277 2.425569 0.000000 12.376730 3.962794 2.161007 1.330848 1.334229 4.254860 4.562098 5.778678 5.947088 6.650596 3.574954 6.444434 3.889729 5.073788 7.907699 2.116211 8.915905 8.454072 10.240741 9.834881 0.000000 1.769247 7.275056 8.616545 9.376901 10.781024 6.612212 7.310726 5.057655 6.633227 5.109910 7.145403 4.303546 8.783611 7.444778 2.791625 9.582327 2.397140 2.396038 1.389478 1.391718 10.634072 0.000000 6.571641 2.356201 4.361311 4.742961 6.530614 2.136179 3.267437 1.092683 3.040898 2.177163 3.110185 2.133699 4.431476 4.205299 2.720944 5.599188 3.875277 2.903479 4.858849 4.116196 6.057370 4.936742 0.000000 8.521135 2.847055 4.866949 4.962670 6.527996 2.753542 2.175519 2.900760 1.096566 2.174818 4.258112 4.371973 2.674744 3.468259 5.076064 5.889446 5.639713 5.645661 6.614394 6.618112 5.994281 7.035971 3.119445 0.000000 8.569158 4.089444 5.317173 5.740175 6.838248 3.387840 2.196670 3.411930 1.092640 2.204321 4.690100 4.518753 2.906788 2.698137 5.185772 6.068639 5.356778 6.094449 6.364225 7.001112 6.624146 7.102134 4.060232 1.758084 0.000000 6.451218 4.234317 5.317496 6.100050 7.247658 3.126402 2.880473 2.180061 2.165285 1.092946 4.148185 2.590209 4.327334 2.903140 2.928288 6.150538 2.942807 4.034645 4.042555 4.901520 7.183661 4.884745 2.998086 3.050768 2.426706 0.000000 6.111697 3.880444 5.829137 6.291567 7.857453 3.336755 3.396432 2.202505 2.198491 1.091229 4.667489 3.148536 4.626538 4.106623 3.163774 6.901888 3.509339 3.701963 4.276301 4.436500 7.495450 4.670152 2.355707 2.433514 2.722986 1.753272 0.000000 8.655195 2.530638 2.072251 2.791721 4.134159 2.159787 3.561387 2.815010 4.537144 4.253102 1.090468 2.897449 4.325514 4.027157 4.252658 3.152443 5.424565 4.689348 6.667446 6.076114 3.931269 6.923265 3.022418 4.854242 5.501144 4.698938 4.995511 0.000000 8.753238 3.314316 2.049966 3.316645 3.928722 2.187658 2.925671 2.870081 4.100667 3.910857 1.085670 2.710999 3.865495 2.705875 4.203735 2.640572 5.013422 5.111186 6.385107 6.460771 4.196358 6.986578 3.627272 4.768060 4.825099 3.994382 4.887882 1.772630 0.000000 6.532403 4.229707 4.324972 5.419311 6.307421 2.932493 3.512132 2.175584 3.820631 2.826178 2.966617 1.093199 4.977458 3.163976 2.141098 5.025045 2.634849 3.402987 4.022341 4.565979 6.470356 4.791241 3.046913 4.658875 4.414754 2.471348 3.595329 3.248208 2.413393 0.000000 6.507273 3.728136 4.060858 4.955318 6.165317 2.889961 4.127135 2.176668 4.523103 3.518596 2.632205 1.093520 5.430535 4.287576 2.127192 4.980246 3.307337 2.715412 4.487053 4.064314 6.117119 4.768133 2.468403 5.051221 5.391450 3.652332 4.070863 2.276504 2.522063 1.762938 0.000000 10.615490 2.528456 3.521877 3.186153 4.535297 2.841066 2.193027 4.075543 2.832002 4.094927 3.752293 5.416801 1.091621 3.473229 6.589387 4.320899 7.357590 7.204582 8.540967 8.406278 3.872448 8.993612 4.369156 2.526498 3.342919 4.821019 4.726678 4.486456 4.446229 5.549243 5.728761 0.000000 10.866540 3.875789 4.204633 4.292495 4.978485 3.540274 2.154209 4.589417 2.737109 4.179604 4.386709 5.751007 1.094142 2.755255 6.893985 4.643512 7.364675 7.773392 8.567606 8.922946 4.746085 9.261537 5.201005 2.898996 2.675402 4.561866 4.932336 5.352241 4.702251 5.574543 6.262660 1.763628 0.000000 11.120459 3.273912 2.652429 2.718658 3.234398 2.999010 2.199456 4.441652 3.507694 4.627046 3.276344 5.419150 1.092997 2.722701 6.788252 2.976448 7.473722 7.623158 8.785776 8.912360 3.051256 9.414449 5.034707 3.728204 3.870788 5.046308 5.525054 4.224559 3.677479 5.251574 5.638385 1.772474 1.756760 0.000000 8.247756 4.180828 3.914667 4.973103 5.502390 2.764064 2.210741 2.886669 2.821551 2.759649 3.095574 3.006518 3.478027 1.091409 4.101909 4.346467 4.285620 5.364625 5.620202 6.486897 5.785782 6.574364 3.974362 3.865358 3.030859 2.320801 3.813121 3.981636 2.556764 2.270505 3.683733 4.354370 3.774806 3.737516 0.000000 9.893810 4.105571 2.928376 3.944359 3.990058 2.933509 2.193957 3.851973 3.491868 4.008602 2.831865 4.196097 2.715023 1.092932 5.540895 2.983709 5.940115 6.681533 7.307532 7.925793 4.442024 8.178227 4.821844 4.321719 3.717582 3.897779 5.092069 3.899420 2.419883 3.581024 4.538545 3.725211 3.073070 2.478524 1.766585 0.000000 9.587904 4.639063 4.397922 5.189782 5.514002 3.502685 2.164003 4.026020 2.734867 3.481561 4.070240 4.598962 2.754928 1.093512 5.650407 4.650005 5.767477 6.845995 7.011541 7.929227 5.771127 7.981924 5.012761 3.668494 2.453718 3.217541 4.448554 5.108527 3.781855 4.001599 5.282193 3.773243 2.557028 3.068381 1.762888 1.760089 0.000000 8.832701 0.965705 3.695730 3.461328 5.465858 2.003097 2.631085 2.649672 2.719411 3.147319 3.203374 4.092933 2.928925 4.116020 5.032759 4.948841 6.054341 5.289145 7.101328 6.452949 4.663954 7.255796 2.397208 2.204351 3.727186 4.160380 3.483202 3.440262 4.105974 4.667696 4.299259 2.375119 3.765653 3.582434 4.503774 4.582691 4.773098 0.000000 11.239675 4.808994 2.114199 3.178458 2.161336 4.073146 4.245666 5.234182 5.750133 6.063624 2.881081 5.235507 4.365804 3.758126 6.713796 1.078284 7.415489 7.621885 8.799800 8.973812 3.167470 9.479896 5.946432 6.343930 6.262795 6.117130 7.107615 3.511218 2.531330 4.781735 4.961107 5.035531 5.061922 3.559659 4.092141 2.775311 4.526948 5.638731 0.000000 4.874810 6.099574 6.673211 7.709088 8.630051 4.904379 5.128236 3.666588 4.766051 3.452939 5.315684 2.748408 6.650160 4.687446 2.152963 7.351536 1.084606 3.389211 2.141514 3.872375 8.786358 3.376427 4.308044 5.608841 5.008546 2.633583 3.703071 5.552905 4.793859 2.405407 3.610651 7.216226 6.979918 7.145269 3.663283 5.374947 5.103463 6.249783 7.028621 0.000000 10.708475 1.978821 2.050593 1.024656 3.197420 2.802785 3.532218 4.192025 4.590444 5.138510 2.670692 5.126753 3.203239 4.574627 6.446102 3.102609 7.571914 6.794102 8.795881 8.126961 2.166727 9.020807 4.205666 4.425379 5.478131 5.892881 5.804250 2.833412 3.679602 5.461104 4.867603 2.822704 4.254881 2.970352 5.156053 4.389015 5.384800 2.663735 4.082984 7.637346 0.000000 2.872451 7.966970 8.950881 9.889596 10.994949 6.992332 7.301383 5.528710 6.609544 5.184022 7.525633 4.696618 8.810351 7.050400 3.415710 9.727677 2.158466 3.869518 1.083073 3.405870 11.049747 2.152425 5.806934 7.252834 6.786092 4.537553 4.928273 7.576342 7.119175 4.709325 5.412616 9.239823 9.094115 9.426240 6.075156 7.812971 7.368684 7.961501 9.443937 2.471529 9.681440 0.000000 2.871171 6.933732 8.543881 9.076664 10.723995 6.662562 7.694871 5.222751 7.115460 5.683486 7.133988 4.681770 9.034795 8.165239 3.416981 9.647710 3.870824 2.156779 3.405258 1.083018 10.377268 2.154081 4.682466 7.260926 7.820690 5.849691 5.174992 6.637835 7.239992 5.518863 4.784972 9.020250 9.682552 9.636163 7.450999 8.817724 8.866658 6.916674 9.730617 4.955362 8.584799 4.297912 0.000000 13.210025 4.545523 3.193158 2.117070 2.160060 5.075789 5.334878 6.600374 6.624013 7.427039 4.547335 7.374299 4.457322 5.975762 8.805471 3.168577 9.850234 9.270270 11.151442 10.635112 1.078949 11.487227 6.775034 6.525733 7.282593 8.037717 8.205944 4.825095 5.241634 7.466556 7.044112 4.239682 5.233804 3.671486 6.749444 5.392897 6.596438 5.128913 4.192884 9.757453 2.624844 11.980518 11.119029 0.000000 4.873669 4.670961 6.117148 6.635352 8.282582 4.421156 5.672399 3.185843 5.443172 4.162553 4.745682 2.722663 6.942986 6.237003 2.154479 7.245639 3.388682 1.085362 3.871778 2.140248 7.925071 3.377016 2.602008 5.617069 6.336547 4.531215 4.022743 4.185090 4.971407 3.748864 2.578415 6.931681 7.728453 7.418599 5.656457 6.750489 7.093373 4.849615 7.409154 4.291614 6.190046 4.954834 2.471352 8.679232 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s4;s19;s20;s21;s18;/rC:-6.8287,-.2608,-.1963;1.9505,-.1506,-1.8089;3.5004,-1.101,.3426;4.2258,-1.1493,-.7989;5.6288,-1.2988,.8791;1.4914,.1576,-.4646;1.9634,1.5902,-.0217;-.0831,.2164,-.4713;.8725,2.4687,-.6749;-.4412,1.7244,-.4169;2.0293,-1.0199,.352;-.8194,-.6108,.6061;3.3624,1.9925,-.5069;1.9087,1.7405,1.5121;-2.32,-.5366,.4337;4.378,-1.2046,1.3414;-3.1122,.2584,1.2668;-2.9472,-1.249,-.5958;-4.4922,.3498,1.0839;-4.3228,-1.1728,-.7967;5.5056,-1.253,-.4487;-5.0799,-.3677,.0492;-.3761,-.1966,-1.4395;1.0623,2.5538,-1.7515;.8785,3.4839,-.271;-.828,1.9792,.573;-1.2212,1.9812,-1.1356;1.6574,-1.9578,-.0618;1.7495,-.9583,1.3992;-.5487,-.2503,1.602;-.5168,-1.6597,.5435;3.4824,1.8482,-1.5823;3.5192,3.0547,-.2964;4.158,1.4465,.0064;.9598,1.4125,1.9401;2.71,1.18,2.0002;2.0433,2.7933,1.7752;1.6811,.5466,-2.4204;4.0716,-1.209,2.3753;-2.6521,.8164,2.0751;3.7523,-.9596,-1.6875;-5.0957,.9683,1.7368;-4.7972,-1.7313,-1.5941;6.305,-1.2886,-1.1724;-2.3539,-1.877,-1.2527; 0.7190968 0.1014690 0.0974402 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= 1.07D-06 NBF= 1073 NBsUse= 1070 1.00D-06 EigRej= 8.57D-07 NBFU= 1070 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= 1174 1171 1171 1171 1174 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.51573855857 -1361.57275144668 -0.057012888113 -1361.57270754543 0.000043901250 -1361.57302431806 -0.000316772624 -1361.57305453952 -0.000030221466 -1361.57305842477 -0.000003885251 -1361.57305878221 -0.000000357435 -1361.57305879909 -0.000000016877 -1361.57305880294 -0.000000003851 -1361.57305880328 -0.000000000345 -1361.57305880327 0.000000000011 -1361.57305880326 0.000000000015 -1361.57305880 12 1.356048680249e+03 -7.093524315789e+03 2.411994640335e+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. PT36434.400S 2024-12-24T05:24:07.000 -101.55967 -19.15286 -14.47077 -14.45706 -14.36418 -10.29807 -10.29623 -10.26013 -10.25191 -10.24237 -10.19749 -10.19462 -10.19135 -10.19094 -10.18908 -10.18681 -10.18665 -10.18173 -10.16907 -10.16767 -10.16541 -10.16388 -9.47435 -7.23806 -7.22966 -7.22934 -1.16491 -1.05351 -0.97220 -0.93006 -0.89825 -0.86420 -0.84762 -0.79953 -0.79315 -0.76511 -0.75649 -0.71714 -0.71240 -0.69547 -0.68879 -0.68251 -0.64714 -0.62927 -0.61560 -0.60022 -0.58183 -0.57231 -0.55276 -0.54254 -0.52638 -0.51212 -0.50339 -0.49158 -0.48781 -0.47722 -0.47487 -0.46724 -0.45511 -0.43974 -0.43821 -0.43300 -0.42770 -0.42328 -0.42154 -0.40496 -0.39915 -0.39361 -0.38394 -0.37305 -0.36935 -0.36389 -0.36074 -0.35822 -0.35096 -0.34973 -0.33909 -0.33672 -0.32763 -0.32582 -0.32431 -0.31928 -0.29685 -0.27395 -0.25174 -0.07400 -0.03325 -0.02973 -0.01924 -0.01159 -0.00259 0.00298 0.00372 0.00718 0.01277 0.01965 0.02413 0.02559 0.03064 0.03181 0.03813 0.04273 0.04596 0.04840 0.04956 0.05492 0.05907 0.06084 0.06442 0.06566 0.07039 0.07340 0.08105 0.08244 0.08630 0.08921 0.09376 0.09692 0.09876 0.10127 0.10362 0.10668 0.11221 0.11505 0.11905 0.11950 0.12151 0.12346 0.12611 0.12989 0.13109 0.13300 0.13729 0.13862 0.14015 0.14358 0.14442 0.14951 0.15508 0.15872 0.16130 0.16223 0.16398 0.16603 0.17060 0.17194 0.17370 0.17732 0.17894 0.18095 0.18237 0.18717 0.18869 0.19037 0.19139 0.19310 0.19740 0.20119 0.20331 0.20411 0.20799 0.20940 0.20976 0.21455 0.21621 0.21854 0.22128 0.22489 0.22714 0.22731 0.23031 0.23166 0.23615 0.23776 0.24063 0.24339 0.24549 0.24881 0.25035 0.25356 0.25748 0.26141 0.26301 0.26411 0.26924 0.27289 0.27497 0.27628 0.27830 0.28261 0.28551 0.28858 0.29175 0.29918 0.30074 0.30283 0.30694 0.31012 0.31336 0.31477 0.31786 0.32174 0.32405 0.32852 0.33298 0.33790 0.34051 0.34506 0.34769 0.35092 0.35677 0.36024 0.36388 0.36926 0.37284 0.37334 0.37867 0.38276 0.38684 0.38729 0.39065 0.39284 0.39917 0.40090 0.40433 0.41215 0.41285 0.41696 0.42147 0.42256 0.42713 0.42879 0.43111 0.43526 0.43746 0.43914 0.44813 0.44929 0.45825 0.46085 0.46356 0.46892 0.47741 0.47774 0.48368 0.48631 0.49154 0.49641 0.49927 0.50510 0.50928 0.51140 0.51655 0.51943 0.52456 0.52751 0.53020 0.53231 0.53718 0.54145 0.54599 0.54783 0.55053 0.55315 0.55764 0.55980 0.56623 0.56900 0.57208 0.57420 0.57930 0.58049 0.58572 0.58750 0.58952 0.59213 0.59448 0.59775 0.59842 0.60222 0.60639 0.60785 0.61181 0.61539 0.61894 0.62535 0.62992 0.63141 0.63239 0.63695 0.64271 0.64639 0.65213 0.65536 0.65841 0.65904 0.66367 0.66713 0.67304 0.68219 0.68399 0.68816 0.69328 0.69362 0.69822 0.70177 0.70301 0.71041 0.71155 0.71541 0.72012 0.72157 0.72347 0.72588 0.73252 0.73685 0.74127 0.74486 0.75119 0.75791 0.76110 0.76537 0.77059 0.77337 0.77791 0.78607 0.78875 0.79087 0.79710 0.80956 0.81170 0.82372 0.82877 0.83546 0.84331 0.84598 0.85343 0.85560 0.86017 0.86401 0.86573 0.86947 0.87877 0.88544 0.88810 0.89402 0.89536 0.89931 0.91204 0.91824 0.92398 0.93696 0.94059 0.94569 0.95357 0.95948 0.96452 0.97029 0.97672 0.98093 0.98816 0.99307 0.99628 1.00212 1.00860 1.01335 1.01466 1.02797 1.03072 1.03552 1.03990 1.04261 1.04835 1.05603 1.05694 1.06180 1.07367 1.07799 1.08355 1.08804 1.08896 1.09233 1.10044 1.10311 1.10927 1.11543 1.11586 1.12212 1.12770 1.13561 1.13869 1.14051 1.14858 1.15113 1.15168 1.15517 1.15983 1.16792 1.17176 1.17730 1.17871 1.18297 1.18753 1.19237 1.19345 1.19725 1.20447 1.20559 1.21120 1.21632 1.22060 1.22553 1.22875 1.23509 1.23532 1.24394 1.24502 1.25033 1.25719 1.25886 1.26223 1.27309 1.27889 1.28258 1.28466 1.28970 1.29220 1.29376 1.30414 1.30941 1.31272 1.31481 1.31761 1.32117 1.33070 1.33501 1.33933 1.34111 1.34736 1.35181 1.35873 1.36569 1.37007 1.37764 1.38041 1.38718 1.39400 1.39589 1.39960 1.40653 1.41108 1.41478 1.41976 1.42736 1.43116 1.44097 1.44670 1.45222 1.45604 1.46066 1.46199 1.46655 1.47616 1.48343 1.48652 1.49123 1.49454 1.49914 1.50564 1.50900 1.51478 1.52179 1.52789 1.52887 1.53435 1.54004 1.54730 1.55346 1.55876 1.56340 1.56782 1.57474 1.58420 1.58877 1.59357 1.60104 1.60528 1.61033 1.61894 1.62729 1.63097 1.63445 1.64228 1.64779 1.65166 1.65623 1.66313 1.67151 1.67931 1.68083 1.69174 1.70123 1.70318 1.71391 1.71720 1.72394 1.72611 1.73647 1.74531 1.75208 1.75904 1.77232 1.77380 1.77989 1.79443 1.79879 1.80577 1.81640 1.83212 1.83981 1.84386 1.85808 1.86573 1.87092 1.87689 1.88090 1.88752 1.89336 1.90265 1.90461 1.92354 1.92547 1.93109 1.94009 1.96174 1.96360 1.97016 1.97625 1.98501 1.98705 1.99257 1.99826 2.00648 2.01536 2.01907 2.02842 2.03693 2.04309 2.05445 2.05832 2.06990 2.07840 2.09070 2.09788 2.10602 2.10752 2.11981 2.12027 2.12848 2.12909 2.14554 2.16068 2.16742 2.16864 2.17967 2.18519 2.19412 2.20233 2.20738 2.21017 2.21651 2.22144 2.22658 2.24373 2.25000 2.25080 2.26435 2.26818 2.28713 2.29573 2.30256 2.30607 2.32947 2.33536 2.34567 2.35067 2.35539 2.37160 2.37675 2.38208 2.39622 2.40446 2.40642 2.41422 2.42203 2.42988 2.44791 2.45000 2.45550 2.48386 2.49400 2.49699 2.51344 2.52825 2.53481 2.54753 2.55660 2.56086 2.57605 2.57864 2.60890 2.61052 2.61957 2.62868 2.64766 2.66218 2.67154 2.68645 2.69354 2.69693 2.73376 2.75228 2.77597 2.79106 2.79556 2.79629 2.80112 2.80958 2.81519 2.81706 2.82554 2.83441 2.84802 2.84964 2.85942 2.86782 2.87795 2.87919 2.88601 2.89870 2.90232 2.90340 2.91805 2.92003 2.93488 2.94066 2.94283 2.95410 2.95891 2.97050 2.97445 2.98386 2.98748 2.99964 3.01469 3.01849 3.02696 3.03767 3.04957 3.05614 3.05697 3.06563 3.07316 3.07995 3.09124 3.10367 3.10415 3.10609 3.10993 3.12068 3.12905 3.14302 3.14624 3.15908 3.16654 3.17112 3.17591 3.18304 3.18693 3.19780 3.20573 3.20998 3.22155 3.23043 3.24066 3.24246 3.25099 3.25911 3.26084 3.27048 3.27283 3.27677 3.28451 3.29210 3.30135 3.30868 3.31400 3.31880 3.32460 3.33279 3.33539 3.33760 3.35599 3.36947 3.37194 3.37357 3.38252 3.38694 3.39458 3.40364 3.41153 3.42010 3.42229 3.43564 3.43786 3.44915 3.46008 3.47082 3.47847 3.49062 3.49473 3.50478 3.50979 3.52893 3.53239 3.53915 3.55209 3.55963 3.56578 3.57156 3.57527 3.58278 3.59451 3.60128 3.61286 3.62632 3.62817 3.63671 3.64417 3.65094 3.66792 3.67256 3.68955 3.69841 3.70185 3.71028 3.72536 3.73025 3.73235 3.76288 3.76715 3.77110 3.77667 3.79712 3.80510 3.81563 3.82081 3.83594 3.83801 3.85761 3.86288 3.87152 3.87470 3.88075 3.89776 3.90307 3.91314 3.91911 3.93435 3.95244 3.96615 3.97106 3.98104 3.98843 3.99824 4.00103 4.00494 4.01631 4.02929 4.02992 4.04461 4.05733 4.06802 4.07021 4.08481 4.09439 4.11754 4.11958 4.14010 4.14358 4.15600 4.15893 4.16816 4.19005 4.19452 4.19666 4.20541 4.21601 4.22946 4.24030 4.25447 4.26220 4.27237 4.28440 4.28745 4.29983 4.30909 4.31877 4.33365 4.34310 4.35550 4.36138 4.36514 4.37451 4.38109 4.38538 4.40029 4.40922 4.41149 4.42087 4.43291 4.44286 4.45222 4.45433 4.46474 4.46856 4.47590 4.48646 4.49046 4.50326 4.50513 4.51265 4.51733 4.53775 4.54577 4.54653 4.55910 4.57225 4.57655 4.58197 4.59593 4.60219 4.60988 4.62306 4.63136 4.63780 4.64953 4.66775 4.67983 4.68871 4.70301 4.70733 4.72028 4.73655 4.73896 4.75457 4.75779 4.77244 4.77791 4.78783 4.80055 4.80611 4.82639 4.83441 4.83824 4.84625 4.84984 4.87464 4.88720 4.90060 4.91050 4.92442 4.93095 4.93950 4.94588 4.95873 4.97506 5.00200 5.01504 5.03972 5.05810 5.07610 5.10204 5.13030 5.15285 5.16822 5.18051 5.19277 5.20322 5.22080 5.24793 5.26302 5.27355 5.33862 5.35480 5.37083 5.39125 5.41593 5.42788 5.43737 5.44749 5.50038 5.52565 5.55175 5.56342 5.58157 5.62289 5.64184 5.67167 5.68683 5.70206 5.72599 5.75490 5.80995 5.81876 5.83171 5.84492 5.86134 5.86743 5.87901 5.88305 5.89653 5.90517 5.92990 5.94741 5.94930 5.95935 5.97709 6.01802 6.02551 6.18355 6.21743 6.26551 6.35315 6.48136 6.58488 6.58841 6.71417 7.08398 7.11787 7.13819 7.14783 7.18208 7.19113 7.19722 7.21236 7.22684 7.23512 7.26209 7.26884 7.28070 7.30482 7.30808 7.31431 7.32800 7.34378 7.36256 7.37448 7.37976 7.38220 7.38427 7.39815 7.40753 7.41999 7.43465 7.45955 7.46725 7.48558 7.52220 7.53342 7.54950 7.55957 7.57960 7.60677 7.61339 7.62814 7.62868 7.66811 7.71140 7.72376 7.74518 7.77329 7.78221 7.80095 7.81873 7.85759 7.86442 7.87666 7.88192 7.90322 7.90355 7.90806 7.92923 7.94486 7.96163 7.96841 7.97661 8.01295 8.03419 8.04237 8.05136 8.12900 8.16411 8.17898 8.23243 8.25901 8.27786 8.27909 8.31148 8.32559 8.35483 8.39912 8.44065 8.45484 8.47351 8.54383 8.60844 8.67381 8.74839 8.79845 8.81341 8.88369 9.26509 9.36738 10.01984 10.11079 10.40107 10.44074 10.50436 10.53131 10.57636 10.62732 10.72875 10.83206 10.84951 10.96817 11.08922 11.27217 11.50441 12.27565 14.53051 14.55022 14.61152 14.89243 15.11540 24.00339 24.31559 24.40368 24.44177 24.45532 24.47497 24.50332 24.51029 24.55971 24.61549 24.93598 24.95306 24.95727 25.13660 25.35820 25.39653 25.78067 26.02980 27.05449 28.08697 36.12360 36.17622 36.31475 50.33990 216.03134 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 -0.353370 -0.818023 -0.260310 -0.421040 -0.904185 1.151879 -0.592214 0.062818 -0.169950 -0.363029 0.120862 -0.349069 -0.405742 -0.662074 0.695203 0.510034 -0.233344 -0.190485 -0.823905 -0.946020 0.655471 1.149085 0.105637 0.157086 0.147037 0.178774 0.147653 0.169118 0.194300 0.149253 0.184896 0.160121 0.157726 0.159208 0.173858 0.170167 0.161419 0.295178 0.250021 0.154368 0.309822 0.164154 0.165487 0.240385 0.151739 1.00000 16.1991 -2.1304 -1.3334 16.3929 -111.3572 -127.9806 -120.3167 -12.2075 -12.8279 2.9533 8.5276 -8.0957 -0.4319 -12.2075 -12.8279 2.9533 378.7886 -5.7069 -15.1122 28.1701 -39.0793 -85.9499 42.7127 -3.5764 -9.4019 -6.9337 -12147.5998 -1391.0631 -736.5690 -305.0334 -654.8698 -25.6041 24.2053 -27.9092 -14.9368 -2161.5904 -1918.7560 -354.0941 187.0388 -10.9512 -46.1962 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 APULGAR 2024-12-24T00:00:00.000 0 Single Point metconazole_trans CONF19 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.5730588 RMSD=3.049e-09 Dipole=4.1923568,4.7714468,1.1193662 Quadrupole=-8.695808,7.1265638,1.5692442,6.4089138,5.6993649,8.855817 PG=C01 [X(C17H23Cl1N3O1)] 0 -5.2306543512 -4.2624216528 -0.430937024 0 1.326846488 1.2954922936 1.9767389342 0 1.9866592149 3.1819722737 -0.0081979287 0 2.4319117854 3.611305107 1.1955161782 0 3.4823636616 4.7652550098 -0.3442887414 0 1.2643579558 0.8601792873 0.5913367511 0 2.588857251 0.1253388812 0.1705251106 0 0.1229470206 -0.2170819471 0.4528267788 0 2.3127179787 -1.2975935551 0.7068916351 0 0.8523989682 -1.5811516153 0.34171519 0 0.9382931336 2.1569305905 -0.1536127064 0 -0.9116994981 -0.000313389 -0.6739791633 0 3.8742605211 0.7053090041 0.7753048468 0 2.7363770994 0.0875589481 -1.3640197239 0 -1.9972840762 -1.0526310627 -0.6409442727 0 2.6341382286 3.9076953475 -0.9207020742 0 -2.0179638373 -2.1092132963 -1.5557826322 0 -2.99713702 -1.0032326425 0.3381190516 0 -3.0024409351 -3.0961362386 -1.5014559004 0 -3.9894032204 -1.977163595 0.410921749 0 3.3429050257 4.553867953 0.965685817 0 -3.9763644082 -3.0173663947 -0.5135707165 0 -0.4254375268 -0.1690058117 1.3967120584 0 2.4484216887 -1.3150096967 1.7948891337 0 3.0104681604 -2.027233094 0.288999937 0 0.7883257688 -1.9545411141 -0.6834709724 0 0.3954290316 -2.3377139998 0.9816932474 0 0.016919119 2.587828467 0.2394755061 0 0.8303803529 2.003026989 -1.2228870982 0 -0.4130661286 -0.0215147311 -1.6466040015 0 -1.3804750461 0.9818314192 -0.5670823277 0 3.8063624639 0.8145533185 1.8593214432 0 4.7046398969 0.0251970108 0.5630198075 0 4.1402139616 1.6745827636 0.3458628299 0 1.8339114379 -0.2572590365 -1.871789673 0 2.995527302 1.0696235996 -1.7676170879 0 3.5470172755 -0.596212184 -1.6306422025 0 1.5491901332 0.5506533044 2.5497705119 0 2.4619125624 3.785010185 -1.9780497458 0 -1.2580338518 -2.1682640354 -2.3273971297 0 2.150474755 3.0938517187 2.0339405525 0 -3.0086532357 -3.9093961031 -2.2167300665 0 -4.7597303446 -1.926336833 1.1704884208 0 3.8763068024 5.0524955027 1.7600308856 0 -3.0050391189 -0.1897687043 1.0566069372