Gaussian 16 GINC-HAMILTON35 APULGAR Optimization difenoconazole_RR CONF12 octanol EM64L-G16RevC.01 30-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 105 105 718 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C19H18Cl2N3O3)] C1[X(C19H18Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 389.12759999999975 1 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:45nClClOOONN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s8;/rC:-.3212,-.2317,-1.9185;7.4821,.7024,-1.1871;-2.905,-1.0335,-.7664;-3.4731,-.4629,1.3003;2.7557,-.3514,2.1023;-4.3228,1.3413,-.6966;-5.3483,1.5963,.1315;-6.0634,1.1171,-1.8649;-2.6164,-.1303,.2541;-3.3707,-2.2536,-.1854;-2.9597,1.2858,-.2135;-3.6065,-1.8745,1.2833;-1.1547,-.1848,.6886;-2.381,-3.3805,-.3706;-.0848,-.2442,-.1999;-.842,-.151,2.0465;1.2326,-.2965,.2308;.4593,-.196,2.5056;1.5017,-.2744,1.5917;-4.7415,1.0413,-1.9048;-6.4062,1.4585,-.5982;3.8384,-.0947,1.2994;4.733,-1.1212,1.0502;4.056,1.1784,.7924;5.8648,-.8751,.2875;5.1805,1.4243,.0223;6.0754,.3941,-.2258;-4.312,-2.5039,-.6808;-2.3013,1.6053,-1.0187;-2.8626,1.9931,.6077;-4.6047,-2.1316,1.6363;-2.8729,-2.3483,1.9447;-2.7766,-4.2942,.0763;-1.4246,-3.162,.1068;-2.2028,-3.5824,-1.427;-1.6394,-.0841,2.7738;2.0287,-.3596,-.4989;.6668,-.1709,3.5675;-4.1302,.7973,-2.7579;-7.4214,1.5965,-.2662;4.5558,-2.1099,1.4537;3.3588,1.9809,.9973;6.5678,-1.6736,.094;5.3545,2.4153,-.3744;-6.692,.9528,-2.6431; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6517849/Gau-1209489.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6517849/" 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 difenoconazole_RR CONF12 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 4 4 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 45 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7348 1.7315 1.393 1.4294 1.3925 1.418 1.3561 1.3722 1.3426 1.4472 1.3134 1.2925 1.3247 1.3559 1.0138 1.5303 1.5259 1.5351 1.5112 1.0928 1.0881 1.0882 1.0895 1.0954 1.392 1.3938 1.0914 1.0911 1.0902 1.3871 1.3806 1.0814 1.3875 1.0818 1.3885 1.0822 1.0775 1.077 1.3842 1.3875 1.3869 1.0824 1.3849 1.0827 1.3851 1.0813 1.387 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 19 7 7 11 6 20 20 21 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 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 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 45 45 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.852 106.658 119.9102 121.3894 111.5459 126.7673 104.8763 107.1456 125.8997 126.9542 105.5498 109.2464 112.5769 108.215 111.5237 109.5696 103.1917 111.9214 106.9717 113.705 110.9785 109.7364 110.4122 108.1592 108.1218 111.2318 110.5418 108.2722 104.0507 108.4919 111.1215 113.1055 111.593 108.4156 123.7784 119.44 116.7717 109.6779 111.7858 111.3435 107.8263 107.5183 108.5326 121.8259 115.9309 122.2364 122.3223 119.4239 118.2535 119.222 119.4576 121.3195 119.3763 120.4133 120.2105 123.2124 116.7176 120.0584 106.103 126.8132 127.0782 110.325 125.719 123.9552 118.4586 120.6109 120.8848 119.6547 120.2955 120.0482 119.5655 120.6595 119.7742 119.3735 119.8592 120.7659 119.4369 119.8152 120.7472 119.4984 119.4204 121.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 45 45 20 20 45 45 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 20 20 21 21 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 6 39 7 40 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -29.1379 -145.2941 92.7413 11.4792 -111.1659 128.6084 35.5954 152.4529 -86.9607 -27.5557 -148.2362 92.6669 17.6401 -163.5992 -116.0233 66.4134 -174.7206 -0.581 88.352 -149.7291 -32.6944 -84.8394 37.0795 154.1142 0.6813 179.8722 174.4348 -6.3742 0.2459 -179.433 -0.5 -179.6881 179.2477 0.0596 0.157 179.8428 -179.5873 0.0985 53.221 -66.8674 172.8155 -61.224 178.6876 58.3705 176.9797 56.8913 -63.4258 44.2765 -136.9073 162.7055 -18.4782 -77.505 101.3113 9.716 127.248 -110.188 131.1626 -111.3054 11.2586 -104.5497 12.9822 135.5463 -179.4226 61.0354 -60.5437 64.131 -55.4109 -176.99 -60.8242 179.6339 58.0548 1.1743 -179.8124 -177.6711 1.3423 -179.9505 -0.154 -1.0525 178.744 178.3342 -2.029 -0.7336 178.9031 0.1589 -179.809 -179.6399 0.3922 178.4977 -0.2233 -1.1321 -179.8531 -178.3 0.502 1.668 -179.53 -177.3539 2.2002 0.2025 179.7567 177.7767 -1.9152 0.2728 -179.419 -0.6701 179.7672 179.7746 0.212 -0.2722 -179.9608 179.4224 -0.2662 -179.6042 0.6765 -0.0457 -179.7649 -179.9223 -0.2028 -0.2367 179.4828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 745 A 718 A 1150 745 2746.9432689372 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= 718 RedAO= T EigKep= 1.18D-06 NBF= 718 NBsUse= 715 1.00D-06 EigRej= 6.00D-07 NBFU= 715 Berny optimization. local minimum Step number 51 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00302 0.00366 0.00562 0.00800 0.00947 0.01211 0.01406 0.01616 0.01730 0.01927 0.02156 0.02215 0.02235 0.02245 0.02263 0.02267 0.02272 0.02275 0.02278 0.02289 0.02294 0.02305 0.02314 0.02363 0.02489 0.02511 0.02645 0.02743 0.03245 0.03912 0.03972 0.04372 0.04462 0.04956 0.05482 0.05623 0.05709 0.05831 0.05879 0.06817 0.08093 0.09088 0.09850 0.10487 0.10860 0.11222 0.12829 0.14465 0.14857 0.15149 0.15616 0.15799 0.15880 0.15978 0.15996 0.16008 0.16019 0.16052 0.16067 0.16084 0.16352 0.16655 0.17751 0.20942 0.21504 0.22046 0.22237 0.22376 0.23031 0.23370 0.23829 0.24087 0.24658 0.25007 0.25275 0.25540 0.26502 0.27330 0.27558 0.28229 0.30781 0.31255 0.32239 0.32442 0.33255 0.34149 0.34498 0.34649 0.34716 0.34827 0.34960 0.35073 0.35253 0.35674 0.35714 0.35747 0.35820 0.35849 0.35906 0.36154 0.36385 0.36482 0.37521 0.39470 0.39522 0.40326 0.41940 0.43533 0.43721 0.44109 0.44294 0.45393 0.45703 0.47351 0.47690 0.47948 0.48015 0.48132 0.48500 0.48798 0.50169 0.52230 0.52945 0.55503 0.56566 0.59474 0.61935 0.65938 -7.14543231e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 3.34634 3.33709 2.69124 2.75137 2.67016 2.71633 2.59554 2.63465 2.58296 2.75900 2.50057 2.46396 2.52581 2.58418 1.91952 2.91213 2.89675 2.87772 2.85704 2.07059 2.05414 2.05547 2.05751 2.07044 2.64303 2.64810 2.06763 2.06539 2.06465 2.63197 2.61833 2.04472 2.63215 2.04291 2.63485 2.04681 2.03493 2.03628 2.62664 2.62637 2.63226 2.04721 2.63265 2.04725 2.63030 2.04580 2.62998 2.04589 1.90817 1.85746 2.08461 2.12064 1.94255 2.21593 1.82658 1.87229 2.19635 2.21454 1.85447 1.92302 1.94141 1.87093 1.95286 1.91902 1.78430 1.91770 1.87718 2.01821 1.91930 1.93689 1.93071 1.88800 1.88060 1.93214 1.91712 1.91432 1.78861 1.88557 1.92644 1.98669 1.94756 1.92349 2.16903 2.07561 2.03828 1.91585 1.92870 1.93124 1.89950 1.88836 1.89940 2.12905 2.01869 2.13541 2.13340 2.06793 2.08184 2.07620 2.09576 2.11123 2.08240 2.11487 2.08592 2.15296 2.02969 2.10052 1.85521 2.20770 2.22027 1.92810 2.19205 2.16303 2.08132 2.08007 2.12059 2.08361 2.09151 2.10806 2.08357 2.09117 2.10844 2.07676 2.10114 2.10529 2.07675 2.10153 2.10490 2.07914 2.07896 2.12508 -0.13462 -2.15573 1.99469 -0.25345 -2.40555 1.76747 0.49839 2.55439 -1.62362 -0.64585 -2.74862 1.43037 -0.02912 3.11925 -1.57102 1.62248 -3.06050 -0.00918 1.67758 -2.48667 -0.41829 -1.35869 0.76025 2.82863 0.00834 -3.12878 3.05358 -0.08355 0.00634 -3.13108 -0.00415 3.13293 3.13375 -0.01236 -0.00155 3.13595 -3.13939 -0.00190 0.91424 -1.17842 2.98809 -1.09651 3.09402 0.97734 3.06016 0.96751 -1.14917 0.86833 -2.29877 2.93948 -0.22762 -1.26674 1.84934 0.53734 2.56864 -1.52399 2.62012 -1.63177 0.55879 -1.45276 0.57853 2.76909 3.13052 1.03533 -1.06969 1.12254 -0.97264 -3.07767 -1.07885 3.10915 1.00413 0.00164 3.13415 -3.11495 0.01756 -3.13562 0.01029 -0.01764 3.12828 3.12680 -0.01293 -0.00624 3.13721 0.00640 -3.13614 -3.13955 0.00109 -3.14042 -0.00587 -0.00071 3.13384 3.14083 0.00580 0.00017 -3.13486 -3.09010 0.05058 -0.00166 3.13902 3.08995 -0.05014 0.00147 -3.13862 -0.00026 3.13810 -3.14093 -0.00258 0.00065 -3.13846 3.14072 0.00161 3.14090 0.00241 0.00255 -3.13594 -3.14110 -0.00260 -0.00199 3.13650 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00001 -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 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -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 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -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 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00004 0.00003 0.00005 -0.00002 -0.00004 -0.00002 -0.00004 -0.00005 -0.00005 0.00003 0.00004 0.00003 0.00004 0.00000 -0.00013 -0.00012 0.00002 -0.00004 -0.00004 -0.00005 -0.00006 0.00004 0.00003 0.00002 0.00008 0.00006 0.00001 -0.00002 -0.00001 -0.00001 -0.00008 -0.00006 0.00001 0.00004 0.00006 0.00006 -0.00004 -0.00004 -0.00008 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 -0.00009 -0.00007 -0.00007 0.00001 -0.00007 0.00001 -0.00007 0.00003 -0.00005 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00003 -0.00003 -0.00002 -0.00007 -0.00005 0.00001 0.00003 0.00007 0.00007 -0.00000 -0.00001 -0.00002 -0.00002 -0.00004 -0.00004 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00003 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00000 -0.00000 0.00002 -0.00001 -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 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00003 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00005 -0.00003 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00004 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00007 0.00006 0.00005 -0.00005 -0.00002 -0.00003 -0.00005 -0.00001 -0.00003 0.00003 0.00001 0.00002 -0.00005 -0.00003 -0.00012 -0.00011 0.00002 0.00005 0.00004 0.00010 0.00008 0.00001 0.00007 0.00005 -0.00003 -0.00005 -0.00000 -0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00023 -0.00022 0.00003 -0.00004 0.00027 0.00020 0.00004 0.00000 -0.00000 0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00000 -0.00005 0.00008 -0.00005 0.00007 -0.00008 0.00004 0.00001 0.00004 0.00002 -0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00003 0.00003 0.00001 0.00015 0.00010 0.00003 -0.00002 -0.00009 -0.00011 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00003 -0.00002 -0.00003 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00003 -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 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00011 0.00009 0.00010 -0.00007 -0.00006 -0.00005 -0.00010 -0.00006 -0.00008 0.00006 0.00005 0.00005 -0.00002 -0.00003 -0.00025 -0.00024 0.00004 0.00000 0.00000 0.00005 0.00002 0.00005 0.00010 0.00007 0.00005 0.00001 0.00001 -0.00004 -0.00005 0.00002 -0.00008 -0.00004 -0.00022 -0.00018 0.00009 0.00002 0.00023 0.00016 -0.00004 -0.00006 -0.00006 -0.00006 -0.00008 -0.00008 -0.00005 -0.00007 -0.00007 -0.00004 0.00001 -0.00004 0.00000 -0.00005 -0.00001 0.00000 0.00002 0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00008 0.00005 0.00004 0.00001 -0.00002 -0.00004 0.00002 0.00000 -0.00005 -0.00004 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00004 0.00003 0.00002 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00004 0.00002 3.34633 3.33708 2.69121 2.75138 2.67017 2.71632 2.59553 2.63464 2.58295 2.75901 2.50057 2.46396 2.52581 2.58419 1.91952 2.91216 2.89674 2.87772 2.85704 2.07059 2.05414 2.05547 2.05751 2.07044 2.64303 2.64810 2.06763 2.06539 2.06466 2.63197 2.61833 2.04472 2.63215 2.04291 2.63485 2.04681 2.03493 2.03628 2.62664 2.62638 2.63226 2.04722 2.63266 2.04725 2.63031 2.04580 2.62998 2.04590 1.90817 1.85749 2.08463 2.12062 1.94256 2.21595 1.82659 1.87229 2.19635 2.21454 1.85448 1.92305 1.94139 1.87092 1.95286 1.91901 1.78430 1.91769 1.87719 2.01821 1.91931 1.93687 1.93071 1.88799 1.88059 1.93218 1.91711 1.91431 1.78861 1.88559 1.92645 1.98670 1.94756 1.92347 2.16901 2.07561 2.03829 1.91585 1.92872 1.93125 1.89949 1.88836 1.89939 2.12904 2.01871 2.13540 2.13340 2.06793 2.08185 2.07620 2.09576 2.11122 2.08240 2.11487 2.08592 2.15296 2.02968 2.10052 1.85521 2.20769 2.22028 1.92809 2.19205 2.16303 2.08129 2.08010 2.12059 2.08361 2.09151 2.10806 2.08358 2.09117 2.10843 2.07676 2.10113 2.10529 2.07675 2.10153 2.10491 2.07914 2.07897 2.12507 -0.13451 -2.15564 1.99479 -0.25352 -2.40561 1.76741 0.49829 2.55433 -1.62370 -0.64579 -2.74857 1.43042 -0.02914 3.11922 -1.57127 1.62224 -3.06045 -0.00918 1.67758 -2.48662 -0.41827 -1.35864 0.76035 2.82870 0.00839 -3.12878 3.05358 -0.08358 0.00628 -3.13106 -0.00423 3.13289 3.13352 -0.01254 -0.00146 3.13597 -3.13916 -0.00174 0.91420 -1.17847 2.98803 -1.09657 3.09394 0.97726 3.06011 0.96744 -1.14924 0.86829 -2.29876 2.93944 -0.22762 -1.26680 1.84933 0.53735 2.56866 -1.52398 2.62012 -1.63175 0.55879 -1.45278 0.57854 2.76908 3.13051 1.03534 -1.06970 1.12254 -0.97264 -3.07768 -1.07885 3.10916 1.00412 0.00172 3.13420 -3.11491 0.01757 -3.13565 0.01025 -0.01762 3.12828 3.12676 -0.01297 -0.00626 3.13720 0.00637 -3.13617 -3.13956 0.00108 -3.14042 -0.00586 -0.00072 3.13384 3.14085 0.00581 0.00019 -3.13485 -3.09007 0.05061 -0.00164 3.13903 3.08992 -0.05017 0.00145 -3.13863 -0.00027 3.13809 -3.14094 -0.00257 0.00064 -3.13847 3.14071 0.00159 3.14087 0.00240 0.00252 -3.13596 -3.14106 -0.00258 -0.00195 3.13652 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000003 0.000935 0.000171 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.554618e-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 R48 1 2 3 3 4 4 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 45 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7708 1.7659 1.4241 1.456 1.413 1.4374 1.3735 1.3942 1.3668 1.46 1.3232 1.3039 1.3366 1.3675 1.0158 1.541 1.5329 1.5228 1.5119 1.0957 1.087 1.0877 1.0888 1.0956 1.3986 1.4013 1.0941 1.093 1.0926 1.3928 1.3856 1.082 1.3929 1.0811 1.3943 1.0831 1.0768 1.0776 1.39 1.3898 1.3929 1.0833 1.3931 1.0834 1.3919 1.0826 1.3917 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 19 7 7 11 6 20 20 21 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 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 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 45 45 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.3303 106.4245 119.4392 121.504 111.3002 126.9635 104.6556 107.2742 125.8416 126.8838 106.2536 110.181 111.2344 107.1961 111.8908 109.9518 102.2326 109.8761 107.5545 115.6351 109.9677 110.9754 110.6218 108.1742 107.7506 110.7035 109.8428 109.6827 102.48 108.0352 110.3771 113.8289 111.5869 110.2078 124.2762 118.9236 116.7851 109.7704 110.5062 110.652 108.8336 108.1953 108.8274 121.9855 115.6624 122.3502 122.2349 118.4837 119.2809 118.9573 120.078 120.9646 119.3126 121.1731 119.5143 123.3553 116.2924 120.3511 106.2956 126.4917 127.2121 110.4718 125.5951 123.9326 119.2507 119.1792 121.5011 119.3822 119.8349 120.7829 119.3799 119.8153 120.8048 118.9894 120.3862 120.6242 118.9889 120.409 120.602 119.1258 119.1157 121.7583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 45 45 20 20 45 45 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 20 20 21 21 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 6 39 7 40 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -7.7132 -123.5145 114.2876 -14.5218 -137.8278 101.2683 28.5557 146.3558 -93.0266 -37.0046 -157.4841 81.9542 -1.6686 178.7199 -90.0127 92.9611 -175.3535 -0.5262 96.118 -142.4755 -23.966 -77.8474 43.5591 162.0685 0.4777 -179.2661 174.957 -4.7868 0.363 -179.3976 -0.2376 179.5038 179.5505 -0.7081 -0.0888 179.6766 -179.874 -0.1087 52.3819 -67.5182 171.2048 -62.8257 177.2742 55.9973 175.3342 55.4341 -65.8429 49.7515 -131.7099 168.4199 -13.0415 -72.5791 105.9595 30.7875 147.172 -87.318 150.1219 -93.4936 32.0165 -83.2372 33.1473 158.6574 179.3654 59.3203 -61.2889 64.3168 -55.7283 -176.3375 -61.8136 178.1413 57.5322 0.0939 179.5735 -178.4733 1.0064 -179.6581 0.5897 -1.0108 179.237 179.1527 -0.7409 -0.3577 179.7488 0.3668 -179.6877 -179.8829 0.0626 -179.933 -0.3366 -0.0404 179.556 179.9563 0.3323 0.0099 -179.6141 -177.05 2.8979 -0.0952 179.8526 177.0409 -2.8728 0.084 -179.8297 -0.015 179.7998 -179.9623 -0.1476 0.0371 -179.8207 179.9499 0.0921 179.9605 0.1379 0.1462 -179.6764 -179.9717 -0.1491 -0.1142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0532732926 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:45nClClOOONN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s8;/rC:-.3212,-.2317,-1.9185;7.4821,.7024,-1.1871;-2.905,-1.0335,-.7664;-3.4731,-.463,1.3003;2.7557,-.3514,2.1023;-4.3228,1.3413,-.6966;-5.3483,1.5963,.1315;-6.0634,1.1171,-1.8649;-2.6164,-.1304,.2541;-3.3707,-2.2536,-.1854;-2.9597,1.2858,-.2135;-3.6065,-1.8745,1.2833;-1.1547,-.1849,.6886;-2.381,-3.3805,-.3706;-.0849,-.2442,-.1999;-.842,-.151,2.0465;1.2326,-.2965,.2308;.4593,-.196,2.5056;1.5017,-.2744,1.5918;-4.7415,1.0413,-1.9048;-6.4062,1.4585,-.5982;3.8384,-.0947,1.2993;4.733,-1.1212,1.0502;4.0561,1.1784,.7925;5.8648,-.8751,.2875;5.1805,1.4243,.0223;6.0754,.3941,-.2258;-4.312,-2.5039,-.6808;-2.3013,1.6053,-1.0187;-2.8626,1.9931,.6077;-4.6047,-2.1316,1.6363;-2.8729,-2.3483,1.9447;-2.7766,-4.2942,.0763;-1.4246,-3.162,.1068;-2.2028,-3.5824,-1.427;-1.6394,-.0841,2.7739;2.0287,-.3596,-.4989;.6668,-.1709,3.5675;-4.1302,.7973,-2.7579;-7.4214,1.5965,-.2662;4.5558,-2.1099,1.4537;3.3588,1.9809,.9973;6.5678,-1.6736,.094;5.3545,2.4153,-.3744;-6.692,.9528,-2.6431; 0.000000 7.892946 0.000000 2.940427 10.539484 0.000000 4.510957 11.294312 2.217977 0.000000 5.064492 5.853999 6.382640 6.281264 0.000000 4.469845 11.832264 2.766677 2.822176 7.797692 0.000000 5.728478 12.928879 3.700242 3.020412 8.564633 1.342570 0.000000 5.898695 13.568737 3.975852 4.384554 9.781205 2.108301 2.174032 0.000000 3.162030 10.234716 1.392964 1.392511 5.685448 2.445658 3.234143 4.234160 0.000000 4.048585 11.292598 1.429359 2.328939 6.810592 3.753777 4.339700 4.629594 2.295675 0.000000 3.488712 10.503242 2.384872 2.369228 6.380375 1.447222 2.433304 3.519734 1.530334 3.563238 0.000000 4.872773 11.649005 2.323985 1.417977 6.593028 3.843807 4.050628 4.989779 2.254282 1.535054 3.556199 0.000000 2.737558 8.882540 2.429138 2.413819 4.161449 3.779489 4.590115 5.684259 1.525880 3.154984 2.496904 3.036421 0.000000 4.068622 10.705917 2.437099 3.535038 6.455740 5.115807 5.815931 6.001741 3.317969 1.511156 4.704600 2.550520 3.582986 0.000000 1.734825 7.689515 2.982783 3.712001 3.657954 4.551949 5.585795 6.353598 2.574458 3.851552 3.256618 4.154519 1.392005 3.890736 0.000000 3.999884 8.970719 3.598209 2.752685 3.603671 4.676295 5.198826 6.646101 2.522251 3.974445 3.414219 3.345956 1.393821 4.317446 2.372403 0.000000 2.652937 6.485656 4.319387 4.828631 2.413619 5.865544 6.848440 7.721522 3.852670 5.019304 4.502928 5.197584 2.433406 4.788607 1.387066 2.760776 0.000000 4.492633 7.985129 4.767194 4.121705 2.336711 5.957001 6.525140 7.960626 3.812317 5.113129 4.612909 4.565343 2.430374 5.146019 2.760167 1.380634 2.404815 0.000000 3.955630 6.666366 5.055307 4.986973 1.356122 6.463109 7.249484 8.433023 4.332328 5.551174 5.059383 5.361846 2.807196 5.345496 2.393377 2.390586 1.387508 1.388517 0.000000 4.599893 12.249246 2.995533 3.760800 8.614163 1.313363 2.196027 1.324715 3.247971 3.961248 2.468764 4.467023 4.592805 5.241857 5.122774 5.678048 6.483802 6.930404 7.275577 0.000000 6.451852 13.921252 4.300774 3.987355 9.721565 2.089021 1.292487 1.355900 4.196821 4.812931 3.472192 4.742139 5.651057 6.298353 6.558720 6.367555 7.881520 7.714030 8.386533 2.156935 0.000000 5.260774 4.482656 7.114874 7.320792 1.372175 8.523513 9.413757 10.465476 6.538963 7.670421 7.099875 7.654668 5.031117 7.229511 4.202609 4.739937 2.823581 3.589356 2.361719 9.228783 10.533956 0.000000 5.928737 3.986063 7.851519 8.236290 2.368374 9.545791 10.481494 11.404829 7.458501 8.275150 8.158920 8.376665 5.972660 7.598163 5.054082 5.745770 3.688404 4.608539 3.383992 10.157440 11.552204 1.384234 0.000000 5.338378 3.985317 7.468501 7.722747 2.397319 8.511661 9.436816 10.462718 6.820878 8.239596 7.088302 8.262931 5.387157 7.973218 4.489512 5.227875 3.234621 4.214320 3.045351 9.202710 10.557961 1.387542 2.411058 0.000000 6.599075 2.697802 8.834333 9.401783 3.637939 10.472241 11.483320 12.283495 8.513940 9.349785 9.099031 9.575834 7.064809 8.643172 6.002869 6.971334 4.668561 5.882269 4.593323 10.998716 12.522288 2.395685 1.386898 2.782718 0.000000 6.064450 2.698322 8.487474 8.948752 3.655038 9.530756 10.530760 11.405283 7.953742 9.310844 8.144755 9.470122 6.570245 8.967509 5.527825 6.545912 4.311644 5.575098 4.345340 10.114589 11.603304 2.395736 2.781481 1.384905 2.413631 0.000000 6.646270 1.731459 9.109137 9.707584 4.122632 10.451776 11.492302 12.270228 8.720775 9.810137 9.078939 10.057930 7.310629 9.261651 6.193232 7.301355 4.912991 6.272868 4.966730 10.965445 12.532362 2.751198 2.392987 2.393679 1.385076 1.386975 0.000000 4.756205 12.232614 2.036978 2.965475 7.895052 3.845262 4.306466 4.193013 3.063180 1.092834 4.050805 2.179878 4.149947 2.143184 4.817326 5.001563 6.037096 6.184325 6.628349 3.775054 4.482552 8.726639 9.312379 9.260390 10.351770 10.297211 10.793638 0.000000 2.846893 9.826349 2.718706 3.320920 6.256393 2.063941 3.256887 3.886901 2.175272 4.090110 1.088064 4.371757 2.726575 5.028346 3.000577 3.822262 4.203142 4.825582 4.981011 2.656646 4.128982 6.779286 7.822742 6.624045 8.633866 7.555988 8.500798 4.587277 0.000000 4.217787 10.578204 3.324178 2.623880 6.268633 2.063550 2.561864 4.138393 2.166726 4.349876 1.088175 3.996086 2.768905 5.483088 3.656959 3.278794 4.706904 4.407859 5.015687 3.278499 3.781158 7.052674 8.221163 6.968869 9.192200 8.084361 9.118008 4.897401 1.763648 0.000000 5.881689 12.731528 3.141280 2.043931 7.586913 4.193194 4.088379 4.994035 3.141435 2.203639 4.219742 1.089502 4.073080 3.245285 5.230938 4.271866 6.278279 5.490574 6.382730 4.756576 4.596465 8.691799 9.410419 9.310016 10.630552 10.535577 11.131445 2.365004 5.130203 4.594155 0.000000 5.090761 11.240122 3.013279 2.080882 5.974416 4.763573 4.997526 6.058164 2.800571 2.189522 4.227517 1.095429 3.034856 2.582281 4.098785 2.993825 4.899256 4.006357 4.854184 5.458863 5.782926 7.108902 7.755996 7.859773 9.014720 9.098638 9.607451 2.998118 4.973873 4.542634 1.772295 0.000000 5.149000 11.480501 3.370261 4.081836 7.089172 5.894596 6.427618 6.622178 4.170682 2.141353 5.590455 2.828451 4.460029 1.091374 4.870752 4.978940 5.663818 5.759169 6.062932 6.020993 6.835350 7.930261 8.210353 8.783354 9.295667 9.798911 10.021365 2.477028 6.019033 6.310272 3.232936 2.699372 0.000000 3.729136 9.794692 2.735835 3.592483 5.418138 5.415237 6.167494 6.611915 3.260857 2.167475 4.716150 2.793296 3.045467 1.091092 3.225335 3.628737 3.909874 4.254511 4.371110 5.719794 6.831015 6.207177 6.555176 7.024733 7.641883 8.041643 8.306935 3.064440 4.976230 5.375323 3.676130 2.477437 1.763706 0.000000 3.874200 10.593116 2.725139 4.333912 6.890773 5.410191 6.256340 6.097623 3.861849 2.161324 5.073901 3.497587 4.137382 1.090194 4.139489 5.068686 5.034642 5.832748 5.812032 5.296340 6.615558 7.489544 7.765295 8.171002 8.680822 9.037733 9.261934 2.483650 5.204685 5.971730 4.154206 3.652500 1.759520 1.770637 0.000000 4.876249 9.975425 3.877664 2.382751 4.454157 4.612615 4.854055 6.521693 2.702913 4.057189 3.541758 3.049031 2.143170 4.615590 3.359409 1.081419 3.841999 2.118762 3.361610 5.725259 6.039252 5.672796 6.682374 6.161038 7.944909 7.507165 8.291225 4.993303 4.204217 3.240871 3.778754 2.708406 5.127806 4.078323 5.495716 0.000000 2.748456 5.598234 4.986697 5.789507 2.700918 6.578278 7.657927 8.338425 4.711360 5.730518 5.260527 6.101393 3.402235 5.346756 2.137753 3.842328 1.081768 3.393694 2.157737 7.055105 8.629204 2.564896 3.208246 2.853641 3.949651 3.658889 4.125253 6.695981 4.783322 5.539386 7.190330 5.826849 6.237199 4.488386 5.399425 4.923639 0.000000 5.574579 8.355631 5.681889 4.729107 2.557893 6.735327 7.149154 8.744416 4.664685 5.892565 5.437735 5.136185 3.406711 5.924444 3.842336 2.142435 3.386664 1.082193 2.147398 7.788691 8.368673 3.899901 4.875827 4.583510 6.186597 5.957055 6.630299 6.948340 5.744295 5.089161 5.946595 4.461366 6.406741 5.029575 6.694633 2.440476 4.292542 0.000000 4.033787 11.718375 2.969684 4.299857 8.506280 2.140547 3.235850 2.153392 3.496326 4.062343 2.842990 4.872858 4.657971 5.119796 4.898223 5.898652 6.236034 7.053722 7.196281 1.077519 3.206483 8.986375 9.835569 8.931105 10.581658 9.737083 10.522680 3.904544 2.650042 3.789985 5.302129 5.795699 5.982306 5.585988 4.966643 6.130345 6.661366 7.997411 0.000000 7.515638 14.958631 5.250237 4.720578 10.629103 3.138787 2.110897 2.151694 5.132320 5.589084 4.472841 5.385418 6.584546 7.084223 7.564217 7.189686 8.872567 8.544108 9.304546 3.189868 1.077027 11.493215 12.523910 11.533759 13.525509 12.606366 13.550274 5.162707 5.175140 4.658759 5.045008 6.413898 7.509397 7.664493 7.443225 6.745196 9.653275 9.123564 4.204697 0.000000 6.219719 4.842110 7.858146 8.197545 2.598725 9.765410 10.657178 11.584204 7.536443 8.095416 8.413833 8.167432 6.074623 7.284346 5.267921 5.772716 3.978374 4.642295 3.565872 10.375355 11.709337 2.144644 1.082440 3.391206 2.144431 3.863913 3.376357 9.129577 8.181370 8.519541 9.162289 7.448722 7.773798 6.219774 7.493044 6.650363 3.641717 4.832416 10.081439 12.654981 0.000000 5.190383 4.838182 7.171597 7.262175 2.650368 7.892049 8.758466 9.885121 6.380629 8.038339 6.470869 7.966237 5.015711 7.972505 4.271178 4.826183 3.208558 3.926897 2.981330 8.655555 9.908212 2.151639 3.393329 1.082671 3.865347 2.139928 3.375520 9.042724 6.020082 6.233531 8.985388 7.646781 8.824261 7.079768 8.231610 5.692287 3.079922 4.299135 8.460914 10.860774 4.286736 0.000000 7.320390 2.849977 9.533291 10.185356 4.507073 11.327799 12.356675 13.083293 9.314341 9.959300 9.981256 10.245537 7.887165 9.121997 6.810839 7.812495 5.511747 6.731501 5.464992 11.801058 13.364629 3.375715 2.141506 3.864041 1.081326 3.395088 2.149410 10.938932 9.521019 10.131167 11.287713 9.644045 9.704932 8.129803 9.103913 8.778765 4.762474 7.010369 11.343961 14.370845 2.467269 4.946662 0.000000 6.450150 2.849809 8.959150 9.434803 4.532377 9.741974 10.745970 11.587687 8.391075 9.897589 8.392064 10.072213 7.089455 9.665868 6.057191 7.130392 4.970912 6.251055 5.093504 10.303282 11.801611 3.376421 3.863041 2.139446 3.394880 1.081564 2.151125 10.850520 7.725381 8.286264 11.131104 9.785698 10.551526 8.791688 9.705342 8.066772 4.333180 6.648375 9.912500 12.802540 4.945470 2.460304 4.290796 0.000000 6.520343 14.250857 4.670007 5.283543 10.652684 3.090833 3.149301 1.013821 5.116420 5.229962 4.465898 5.738589 6.561749 6.521173 7.145383 7.578537 8.521720 8.886564 9.304711 2.087514 2.125818 11.292902 12.184954 11.286058 13.023209 12.177144 13.006195 4.632900 4.726873 5.129796 5.673075 6.821351 7.089148 7.227702 6.496088 7.479810 9.075880 9.694640 2.569116 2.568303 12.356252 10.739102 13.791751 12.345202 0.000000 C19H18Cl2N3O3(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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:45nClClOOONN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s8;/rC:-.371,-1.3377,1.3954;7.4674,-1.6385,.52;-2.9045,.131,1.1296;-3.3671,1.3134,-.689;2.8939,1.6572,-1.0582;-4.2931,-1.3519,-.7485;-5.2751,-.8724,-1.5285;-6.09,-2.0255,.1247;-2.5582,.2857,-.2107;-3.3542,1.3886,1.6387;-2.9091,-.9937,-.9734;-3.5154,2.2416,.3726;-1.078,.6041,-.4002;-2.3861,1.9693,2.6432;-.0526,-.0518,.2752;-.7001,1.5873,-1.313;1.2834,.2664,.0809;.6212,1.9223,-1.5323;1.6177,1.261,-.8269;-4.7724,-2.0435,.2599;-6.3681,-1.2954,-.9836;3.9394,.8551,-.6754;4.8105,1.3242,.2927;4.1454,-.3752,-1.283;5.9069,.5577,.6587;5.234,-1.1468,-.9121;6.1054,-.6744,.058;-4.3207,1.212,2.1171;-2.2869,-1.8268,-.6528;-2.7655,-.8523,-2.0427;-4.498,2.7051,.2916;-2.7558,3.0289,.3176;-2.769,2.9214,3.0148;-1.4056,2.1533,2.2012;-2.2609,1.3087,3.5013;-1.461,2.1097,-1.8765;2.0429,-.2603,.643;.8796,2.6932,-2.2466;-4.2052,-2.5369,1.0319;-7.3648,-1.1093,-1.3468;4.6428,2.2872,.7577;3.4669,-.7344,-2.0464;6.5916,.9227,1.4118;5.3988,-2.1061,-1.3836;-6.7569,-2.4797,.7385; 0.4113014 0.0667342 0.0641687 -101.56710 -101.56423 -19.18532 -19.15939 -19.15370 -14.46450 -14.43939 -14.39647 -10.31533 -10.31393 -10.28998 -10.26154 -10.25631 -10.25149 -10.24817 -10.24503 -10.23912 -10.23073 -10.20435 -10.19685 -10.19631 -10.19630 -10.19606 -10.19412 -10.19288 -10.18806 -10.16485 -9.48286 -9.47949 -7.24728 -7.24386 -7.23786 -7.23706 -7.23438 -7.23399 -1.17261 -1.13657 -1.11487 -1.03290 -1.00929 -0.92416 -0.91838 -0.91143 -0.86587 -0.85212 -0.83811 -0.78768 -0.78324 -0.77723 -0.76355 -0.74371 -0.71902 -0.71192 -0.68577 -0.66893 -0.64643 -0.64475 -0.63623 -0.63194 -0.61144 -0.60100 -0.57248 -0.56954 -0.55875 -0.54121 -0.53087 -0.52555 -0.51322 -0.51172 -0.50650 -0.49875 -0.49692 -0.47330 -0.46766 -0.46039 -0.45238 -0.44924 -0.44832 -0.44276 -0.43539 -0.43327 -0.42826 -0.42690 -0.41078 -0.40512 -0.40122 -0.39868 -0.38636 -0.37827 -0.37561 -0.37240 -0.37095 -0.36873 -0.34927 -0.34442 -0.33891 -0.33375 -0.32785 -0.32732 -0.30033 -0.29134 -0.28294 -0.27161 -0.26169 -0.24553 -0.05973 -0.04462 -0.03692 -0.03190 -0.02827 -0.02487 -0.01055 -0.00295 0.00102 0.00701 0.00871 0.01064 0.01898 0.02078 0.02384 0.02556 0.02846 0.03189 0.03692 0.03850 0.04242 0.04602 0.04877 0.05207 0.05447 0.05809 0.06163 0.06574 0.06921 0.07019 0.07162 0.07747 0.07971 0.08299 0.08777 0.08865 0.09386 0.09522 0.09663 0.10187 0.10469 0.10775 0.11021 0.11152 0.11374 0.11470 0.11962 0.12246 0.12384 0.12550 0.12968 0.13057 0.13211 0.13572 0.13772 0.14132 0.14226 0.14474 0.14803 0.14958 0.15257 0.15820 0.15966 0.16392 0.16726 0.16841 0.17008 0.17301 0.17437 0.17654 0.17734 0.18053 0.18357 0.18758 0.18863 0.18934 0.19117 0.19420 0.19603 0.19740 0.19854 0.20091 0.20373 0.20567 0.20750 0.20919 0.21081 0.21291 0.21448 0.21876 0.22113 0.22437 0.22642 0.22928 0.23192 0.23509 0.23753 0.23977 0.24290 0.24467 0.24707 0.25037 0.25277 0.25524 0.25738 0.26370 0.26493 0.26840 0.27106 0.27180 0.27494 0.27778 0.28359 0.28515 0.28608 0.28922 0.29366 0.29592 0.29860 0.30048 0.30381 0.30584 0.30748 0.31122 0.31354 0.31788 0.31928 0.32557 0.32630 0.33264 0.33403 0.33813 0.34157 0.34311 0.34599 0.35314 0.36101 0.36409 0.36461 0.37216 0.37660 0.37925 0.38796 0.39046 0.39491 0.39997 0.40400 0.40974 0.41714 0.41967 0.43154 0.43592 0.43831 0.44000 0.44358 0.45121 0.45308 0.45771 0.45785 0.46101 0.47068 0.47793 0.48482 0.49168 0.49630 0.50159 0.50883 0.52228 0.52418 0.53140 0.53328 0.54279 0.54713 0.55414 0.55965 0.56778 0.56884 0.57666 0.57721 0.58597 0.58831 0.59588 0.59948 0.59987 0.60395 0.60981 0.61320 0.61746 0.62091 0.62546 0.63478 0.63914 0.64364 0.64680 0.65629 0.66025 0.66332 0.66449 0.67248 0.67832 0.67852 0.68301 0.68572 0.68906 0.69267 0.69443 0.70189 0.70484 0.70918 0.71124 0.71486 0.72085 0.72642 0.73129 0.73387 0.73557 0.74061 0.74656 0.74959 0.75283 0.75914 0.76430 0.77379 0.77919 0.78402 0.78839 0.79854 0.80188 0.81272 0.81573 0.82396 0.83298 0.83993 0.84045 0.84307 0.84925 0.85172 0.85353 0.85861 0.86078 0.87093 0.87416 0.87670 0.88202 0.88821 0.89616 0.89845 0.90167 0.90781 0.91055 0.92035 0.92641 0.93558 0.93573 0.94030 0.95358 0.95880 0.96388 0.96597 0.97414 0.98270 0.98583 0.99037 0.99405 1.00009 1.01449 1.01959 1.02344 1.02818 1.03420 1.04460 1.05256 1.06057 1.06546 1.07625 1.07795 1.09117 1.09310 1.10163 1.10836 1.11312 1.12550 1.13441 1.14036 1.14619 1.16673 1.17343 1.18053 1.19533 1.20112 1.20512 1.21204 1.23217 1.23637 1.25608 1.26100 1.27337 1.27741 1.28781 1.29565 1.30025 1.30570 1.31500 1.31740 1.32101 1.34938 1.36279 1.36659 1.37188 1.38494 1.39376 1.40845 1.42878 1.44548 1.44646 1.46444 1.47597 1.49166 1.49468 1.50354 1.50547 1.51780 1.52787 1.53440 1.53691 1.54149 1.55452 1.55607 1.56580 1.57771 1.58289 1.59236 1.59616 1.60247 1.60595 1.60912 1.61202 1.61894 1.62174 1.62517 1.64204 1.64490 1.64728 1.65328 1.66670 1.67448 1.67566 1.69165 1.69643 1.69869 1.70138 1.71714 1.72108 1.72776 1.73042 1.73352 1.74344 1.75099 1.75294 1.76294 1.77016 1.77424 1.79276 1.79685 1.80167 1.81129 1.82084 1.83611 1.83907 1.85256 1.85784 1.87054 1.88845 1.89522 1.90561 1.90952 1.91098 1.91579 1.92990 1.93133 1.93716 1.94758 1.94978 1.95622 1.96866 1.96980 1.98346 1.99330 2.00418 2.00843 2.01865 2.02383 2.03979 2.04519 2.05103 2.06149 2.06957 2.07799 2.08415 2.08731 2.09727 2.11214 2.12395 2.13207 2.15947 2.17955 2.18762 2.19285 2.20137 2.21596 2.23134 2.23896 2.24375 2.24467 2.25364 2.27080 2.27594 2.28808 2.30059 2.32238 2.32673 2.33092 2.33570 2.35993 2.36238 2.37894 2.38471 2.39936 2.40178 2.40961 2.43754 2.44484 2.46111 2.48103 2.48170 2.48724 2.50080 2.51750 2.53199 2.53797 2.54358 2.55385 2.56675 2.57692 2.59610 2.60088 2.60630 2.63082 2.63106 2.63812 2.65739 2.66017 2.66542 2.67244 2.68453 2.69273 2.69553 2.69814 2.70575 2.71770 2.72404 2.73002 2.73594 2.74381 2.74830 2.76178 2.76308 2.76781 2.77646 2.78036 2.79632 2.80186 2.80767 2.81687 2.82012 2.83435 2.84036 2.84195 2.85768 2.86170 2.86765 2.87780 2.88915 2.89296 2.90219 2.90989 2.91949 2.93408 2.93729 2.94255 2.95529 2.96046 2.98341 2.99530 3.00635 3.03724 3.04928 3.07352 3.08169 3.09321 3.10970 3.11959 3.14213 3.15163 3.16089 3.16846 3.18511 3.20971 3.22604 3.22906 3.24565 3.26139 3.26886 3.32130 3.33590 3.33988 3.36440 3.39392 3.41210 3.43192 3.45288 3.46483 3.47098 3.48068 3.51244 3.54160 3.56238 3.57532 3.63038 3.64410 3.66303 3.68540 3.68682 3.76561 3.77594 3.81262 3.81514 3.82054 3.82277 3.83618 3.83762 3.85228 3.88675 3.95391 3.97606 3.98694 4.08732 4.09994 4.12006 4.13407 4.13704 4.15108 4.17008 4.17990 4.22519 4.25291 4.27590 4.34117 4.35949 4.55255 4.76401 4.83587 4.85835 4.89733 5.03020 5.13684 5.19158 5.25017 5.43271 5.44577 5.48586 5.55910 5.57397 5.83743 5.91941 9.78339 9.85797 23.53856 23.56577 23.76669 23.83344 23.86607 23.90374 23.91212 23.91910 23.92370 23.94268 23.96455 23.97698 23.99289 24.05372 24.06346 24.09854 24.10787 24.18893 24.19224 25.82988 25.98110 26.13078 26.41840 26.61748 26.83531 35.46015 35.53192 35.64132 49.97516 49.98536 50.00572 215.77557 215.86540 1-A. -24.4029 -5.4953 1.3363 25.0497 -30.2993 -139.0495 -162.8410 46.8898 -11.5017 5.5195 80.4306 -28.3196 -52.1110 46.8898 -11.5017 5.5195 -1120.5311 -38.6330 13.9699 -152.9986 -235.4922 75.5131 -27.7580 -3.5251 17.1295 30.5294 -12012.1121 -1929.7595 -1385.9126 2164.1526 -85.2117 219.8809 -37.3936 -54.2944 -9.9418 -2508.6731 -3044.0631 -525.4878 85.6548 -99.9454 23.1932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:45nClClOOONN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s8;/rC:-.1963,.0928,-1.8894;7.6595,.3623,-1.2406;-2.7149,-1.1217,-.7039;-3.3707,-.5047,1.3795;2.8695,.1034,2.209;-4.3388,1.1744,-.7094;-5.4165,1.5061,.0631;-6.0539,.737,-1.8913;-2.5187,-.143,.3119;-3.5563,-2.1913,-.1865;-2.9768,1.241,-.1877;-3.5206,-1.9328,1.3138;-1.0504,-.082,.748;-3.0164,-3.5313,-.6323;.0298,.0198,-.1346;-.7485,-.0986,2.1163;1.3494,.0811,.3066;.5534,-.0394,2.5866;1.6052,.0473,1.6753;-4.7178,.704,-1.8867;-6.452,1.235,-.6815;3.971,.164,1.3565;4.5661,-1.0178,.9307;4.4865,1.4052,1.0026;5.7039,-.9599,.1292;5.6244,1.4695,.2014;6.2165,.2846,-.2255;-4.5698,-2.0295,-.5701;-2.3264,1.5973,-.9824;-2.9716,1.9512,.6361;-4.4427,-2.1989,1.8281;-2.6662,-2.4283,1.7881;-3.6434,-4.3343,-.2332;-1.9936,-3.6707,-.2732;-3.0205,-3.605,-1.7224;-1.5644,-.1639,2.8239;2.1569,.1554,-.4085;.7674,-.0584,3.6482;-4.0721,.3606,-2.6772;-7.482,1.3805,-.4004;4.1429,-1.9707,1.2247;4.0022,2.3091,1.3522;6.1824,-1.8702,-.209;6.0417,2.4275,-.0819;-6.6534,.4467,-2.6582; 0.000000 7.887114 0.000000 3.037045 10.493668 0.000000 4.595617 11.370187 2.269614 0.000000 5.118232 5.908499 6.416453 6.324406 0.000000 4.441006 12.037417 2.812309 2.849586 7.850059 0.000000 5.749824 13.190500 3.846067 3.156223 8.673575 1.366842 0.000000 5.892962 13.733947 4.001719 4.409018 9.840811 2.128384 2.194842 0.000000 3.208577 10.308270 1.424140 1.412988 5.717721 2.468040 3.343456 4.257491 0.000000 4.405290 11.550947 1.455963 2.308944 7.231470 3.494869 4.146546 4.209488 2.349620 0.000000 3.456209 10.724295 2.432532 2.378830 6.420083 1.460002 2.466878 3.553182 1.541035 3.480901 0.000000 5.041335 11.695589 2.319134 1.437418 6.766165 3.797066 4.121273 4.880383 2.282822 1.522826 3.552944 0.000000 2.777730 8.945015 2.441163 2.441599 4.187435 3.809963 4.696180 5.715913 1.532894 3.406144 2.517277 3.138122 0.000000 4.761008 11.379956 2.429485 3.651435 7.478453 4.888619 5.623140 5.387953 3.552477 1.511880 4.793133 2.568450 4.203334 0.000000 1.770808 7.716989 3.026619 3.759160 3.682848 4.554997 5.648953 6.372771 2.592453 4.213294 3.245567 4.303079 1.398632 4.705055 0.000000 4.048094 9.065031 3.586990 2.753856 3.624830 4.742876 5.346116 6.701202 2.528089 4.191123 3.473895 3.419480 1.401312 4.947860 2.384597 0.000000 2.685474 6.502993 4.357336 4.875891 2.435233 5.880766 6.918696 7.750539 3.874636 5.428896 4.506217 5.365451 2.445548 5.743802 1.392777 2.776469 0.000000 4.540312 8.081113 4.762400 4.131895 2.350988 6.022519 6.663127 8.019453 3.824001 5.404641 4.668909 4.669346 2.440233 5.941223 2.771787 1.385563 2.418023 0.000000 3.994346 6.727281 5.068515 5.015132 1.373499 6.502903 7.350621 8.476925 4.347568 5.926031 5.088233 5.506822 2.815801 6.284105 2.399670 2.399056 1.392873 1.394301 0.000000 4.562592 12.398783 2.956999 3.734138 8.643043 1.323242 2.221089 1.336601 3.222921 3.552915 2.491174 4.316213 4.583541 4.733553 5.106603 5.694117 6.481473 6.953332 7.286895 0.000000 6.472824 14.149467 4.418168 4.094930 9.824751 2.114274 1.303872 1.367491 4.284426 4.513295 3.510120 4.754889 5.740634 5.875646 6.617360 6.491184 7.947968 7.834571 8.478383 2.177623 0.000000 5.282801 4.515385 7.113349 7.372182 1.394197 8.622189 9.570831 10.553527 6.580442 8.036696 7.198402 7.779680 5.064163 8.150734 4.216350 4.787520 2.825257 3.637932 2.390117 9.290079 10.674282 0.000000 5.645063 4.023386 7.462932 7.966040 2.401995 9.316248 10.333231 11.127803 7.165381 8.282392 7.952866 8.147357 5.696865 8.139701 4.773830 5.522296 3.455998 4.449823 3.233587 9.853551 11.361008 1.389956 0.000000 5.658140 4.023365 7.820266 8.094761 2.400994 8.992724 9.947973 10.950860 7.207373 8.890124 7.559362 8.680594 5.738766 9.128780 4.803570 5.559373 3.475433 4.479372 3.255527 9.672513 11.068655 1.389815 2.425353 0.000000 6.324186 2.729200 8.461454 9.171641 3.672845 10.301156 11.390754 12.050253 8.265103 9.347020 8.960949 9.351042 6.839162 9.123352 5.764088 6.806161 4.480658 5.780430 4.494941 10.744467 12.379030 2.402514 1.392930 2.799722 0.000000 6.336177 2.728920 8.779341 9.284229 3.672339 10.009034 11.041815 11.886919 8.301914 9.891213 8.612979 9.820600 6.874468 10.018271 5.789085 6.836603 4.495963 5.803482 4.511010 10.578548 12.110862 2.402546 2.799710 1.393141 2.431754 0.000000 6.627949 1.765911 9.054090 9.752654 4.142742 10.603783 11.700561 12.391278 8.762182 10.081628 9.243000 10.104396 7.340998 9.998667 6.193043 7.358161 4.900302 6.331169 4.993421 11.067701 12.712296 2.749473 2.399354 2.399383 1.391894 1.391723 0.000000 5.037078 12.478964 2.069477 2.750173 8.222847 3.215265 3.690300 3.406127 2.922988 1.095708 3.657871 2.158513 4.232739 2.161564 5.054273 5.054392 6.345106 6.338165 6.890917 3.037728 3.769863 9.026005 9.313446 9.812549 10.352864 10.805507 11.037137 0.000000 2.761055 10.065212 2.760679 3.329839 6.278049 2.074416 3.263512 3.932066 2.177335 4.062019 1.087007 4.377300 2.728045 5.186657 2.959510 3.868776 4.179938 4.869287 4.992296 2.708225 4.152442 6.868940 7.616074 7.098713 8.500580 8.039383 8.676221 4.284480 0.000000 4.187393 10.911719 3.362163 2.596863 6.325091 2.069547 2.550353 4.166902 2.166987 4.263717 1.087707 3.980770 2.799529 5.627528 3.651388 3.366696 4.719880 4.493644 5.064736 3.311983 3.789780 7.205086 8.106691 7.486978 9.164893 8.620388 9.377690 4.455936 1.777961 0.000000 6.091272 12.745129 3.249101 2.054434 7.675524 4.222461 4.217932 5.004932 3.198055 2.200947 4.247989 1.088786 4.141954 3.140542 5.364550 4.259274 6.407994 5.495456 6.453310 4.722581 4.703929 8.751941 9.130105 9.664417 10.362177 10.837392 11.135714 2.407482 5.175831 4.561680 0.000000 5.097095 11.116648 2.814164 2.088856 6.101696 4.691944 5.100902 5.918880 2.724627 2.178784 4.178975 1.095632 3.032811 2.682810 4.118101 3.035267 4.961612 4.087854 4.938208 5.246377 5.818092 7.138586 7.418317 8.153139 8.658365 9.297546 9.503571 3.056697 4.898631 4.538778 1.791643 0.000000 5.850137 12.281122 3.377054 4.164197 8.250710 5.572809 6.110805 5.854718 4.373689 2.145227 5.615167 2.859282 5.076233 1.094140 5.697383 5.642796 6.686920 6.634014 7.098409 5.410475 6.253469 8.985571 8.930231 10.028101 9.944311 10.943655 10.888142 2.506740 6.122054 6.380802 3.073676 2.945022 0.000000 4.472813 10.506250 2.683902 3.827678 6.637311 5.400503 6.215214 6.207450 3.614271 2.153613 5.009860 2.805496 3.848515 1.092957 4.211076 4.474306 5.058417 5.277460 5.529074 5.400289 6.641519 7.275776 7.177488 8.329641 8.170766 9.202157 9.113302 3.068969 5.325932 5.778344 3.546763 2.498963 1.778703 0.000000 4.655922 11.403169 2.701446 4.399551 7.993710 5.060366 5.920524 5.299393 4.046725 2.155146 5.083418 3.502154 4.732392 1.092568 4.996474 5.673795 6.066309 6.637284 6.802945 4.634226 6.023656 8.518570 8.443249 9.427716 9.302679 10.207106 10.133704 2.492088 5.300349 6.036295 4.074984 3.719334 1.771272 1.777356 0.000000 4.914619 10.093410 3.832289 2.337812 4.484316 4.687521 5.024968 6.572742 2.687282 4.140092 3.610913 3.039102 2.140250 5.039152 3.365777 1.082020 3.858479 2.134725 3.377878 5.734755 6.175237 5.736028 6.472770 6.510952 7.792521 7.824589 8.369187 4.902243 4.262736 3.352720 3.662991 2.722931 5.573149 4.698261 5.884747 0.000000 2.781113 5.568994 5.045008 5.846940 2.713233 6.581980 7.707345 8.363882 4.740139 6.180307 5.251836 6.289741 3.417635 6.356433 2.148893 3.857458 1.081060 3.402853 2.158300 7.053143 8.680593 2.531098 2.995655 2.996691 3.756895 3.757980 4.065827 7.074441 4.744252 5.533278 7.355207 5.895968 7.336917 5.646514 6.532366 4.939465 0.000000 5.622904 8.460336 5.674298 4.740311 2.552681 6.825111 7.317273 8.823257 4.683671 6.160206 5.515618 5.229717 3.422949 6.685852 3.854877 2.155594 3.394836 1.083126 2.145976 7.829701 8.517009 3.945173 4.768152 4.792988 6.128994 6.148566 6.694479 7.082709 5.809974 5.204987 5.919448 4.567956 7.266570 6.004041 7.467892 2.475482 4.293348 0.000000 3.964082 11.819170 2.816555 4.206782 8.492708 2.146014 3.260113 2.164943 3.406023 3.603077 2.858668 4.635940 4.588871 4.521417 4.837982 5.850956 6.194638 7.018722 7.160536 1.076840 3.226616 9.000055 9.462273 9.374451 10.256180 10.175299 10.576940 3.224948 2.729285 3.836486 5.194790 5.449108 5.310271 5.133319 4.212379 6.068410 6.632414 7.975377 0.000000 7.546987 15.198906 5.392441 4.860530 10.751446 3.165100 2.120558 2.162468 5.240484 5.311802 4.512392 5.441419 6.695003 6.642401 7.638682 7.339012 8.954485 8.689448 9.416085 3.210587 1.077554 11.650709 12.356394 12.050448 13.402461 13.120479 13.743407 4.487535 5.192928 4.663049 5.197684 6.518277 6.886358 7.460145 6.819723 6.913724 9.716429 9.301344 4.225083 0.000000 5.725761 4.887346 7.174237 7.656890 2.625349 9.250503 10.238202 11.000763 6.967866 7.830539 7.937272 7.664172 5.546648 7.559050 4.767355 5.312828 3.585581 4.297610 3.273493 9.764566 11.232197 2.145665 1.083339 3.400623 2.158348 3.882911 3.389605 8.895829 7.710618 8.145204 8.609818 6.847736 8.266671 6.541386 7.916431 6.196449 3.336429 4.574326 9.388588 12.206989 0.000000 5.748714 4.887498 7.817748 7.891693 2.623445 8.666611 9.540433 10.682625 7.043962 8.930400 7.226267 8.636474 5.622408 9.343942 4.819900 5.380558 3.618645 4.351277 3.311527 9.439544 10.704239 2.145342 3.400524 1.083356 3.882933 2.158781 3.389761 9.797856 6.782928 7.019615 9.584652 8.191534 10.251966 8.622585 9.682350 6.266538 3.338211 4.619636 9.231821 11.654260 4.284019 0.000000 6.882200 2.868718 8.942413 9.780065 4.551577 10.964258 12.083385 12.623597 8.886152 9.743978 9.673181 9.822004 7.511774 9.357139 6.436762 7.522160 5.237421 6.546173 5.308334 11.324956 13.018946 3.388016 2.153556 3.882287 1.082591 3.410767 2.155125 10.759422 9.220648 9.955523 10.823595 9.088351 10.130049 8.372112 9.486444 8.492526 4.510811 6.890735 10.780654 14.047041 2.494974 4.965515 0.000000 6.901457 2.867935 9.468913 9.966254 4.551087 10.474598 11.496079 12.346465 8.946618 10.651967 9.096770 10.601770 7.568575 10.856250 6.476252 7.570954 5.260541 6.582338 5.332521 11.045023 12.564749 3.388224 3.882324 2.154027 3.410690 1.082641 2.154780 11.519797 8.457167 9.054312 11.617798 10.144096 11.812869 10.089054 11.009290 8.544677 4.512282 6.921780 10.644001 13.567865 4.965543 2.495945 4.301839 0.000000 6.512369 14.383180 4.668122 5.290021 10.700173 3.112071 3.171345 1.015765 5.124959 4.760388 4.500212 5.590493 6.578399 5.758228 7.156566 7.613200 8.542222 8.926541 9.335061 2.099581 2.137571 11.361227 11.870250 11.765098 12.745666 12.647839 13.098860 3.851436 4.780765 5.164490 5.658051 6.628182 6.148102 6.660019 5.521872 7.504994 9.097679 9.751677 2.582863 2.579947 11.725270 11.536679 13.271215 13.104430 0.000000 C19H18Cl2N3O3(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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:45nClClOOONN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s8;/rC:-.2957,-1.7534,.7816;7.5873,-1.5433,.6366;-2.788,-.0568,1.1471;-3.3192,1.4897,-.4268;2.9706,1.7419,-1.0379;-4.3384,-1.1206,-.9443;-5.3653,-.5725,-1.6608;-6.1233,-1.8951,-.0817;-2.511,.3556,-.1876;-3.6351,.9361,1.7924;-2.9505,-.7353,-1.1832;-3.5163,2.1245,.8476;-1.0215,.6655,-.3751;-3.1599,1.1755,3.2076;.0158,-.1879,.0148;-.652,1.8631,-1.0019;1.3571,.1306,-.1831;.673,2.2087,-1.2128;1.6799,1.3383,-.7974;-4.7903,-1.9141,.0134;-6.4447,-1.0639,-1.1189;4.0293,.9341,-.6253;4.5655,1.1131,.6445;4.5645,.0112,-1.5161;5.6629,.3502,1.0368;5.6623,-.7546,-1.1295;6.1954,-.5749,.1434;-4.661,.5516,1.7829;-2.3301,-1.6219,-1.0805;-2.8821,-.3562,-2.2004;-4.4192,2.7299,.7866;-2.6549,2.7538,1.0977;-3.7906,1.9301,3.6871;-2.1251,1.5274,3.2096;-3.2209,.2564,3.7952;-1.4331,2.5381,-1.3261;2.1296,-.5549,.1365;.9393,3.1414,-1.6947;-4.1959,-2.4597,.7266;-7.4543,-.8579,-1.4341;4.1283,1.842,1.3163;4.1266,-.1041,-2.5003;6.0955,.4786,2.0208;6.0942,-1.4764,-1.8111;-6.7692,-2.4096,.5099; 0.4118497 0.0642350 0.0625334 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= 720 720 720 720 720 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= 718 RedAO= T EigKep= 1.07D-06 NBF= 718 NBsUse= 715 1.00D-06 EigRej= 5.11D-07 NBFU= 715 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= 720 720 720 720 720 MxSgAt= 45 MxSgA2= 45. 1 -9.60083080e+00 -2.16203642e+00 5.25750577e-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 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000353161 0.000414302 -0.015738821 0.012409275 0.002666901 -0.008495436 -0.000937950 -0.000343815 -0.015359392 -0.008254286 0.007116415 0.011664032 0.001784588 -0.002911927 0.012403543 0.011883705 0.000577257 -0.000981665 -0.002357309 0.005348796 0.018263625 -0.009509723 -0.002423765 -0.009232543 0.009387715 0.009287332 0.001048076 -0.004458053 -0.010807395 0.001656726 0.004915202 0.006281388 0.000254809 -0.003524346 -0.011121849 0.004753062 0.000415360 0.000172497 0.001157802 0.003043226 -0.003983673 -0.001003758 0.001510641 0.000304517 0.005963207 -0.002783072 0.000446779 0.005075019 0.003878231 -0.001053344 -0.003623522 -0.000721683 -0.000062672 0.004690090 -0.006833767 0.001009442 -0.001907301 0.008324305 -0.003015917 -0.013303991 -0.015906364 0.001821860 0.002527666 0.006190545 0.000867184 -0.005336630 0.000201701 -0.004562921 0.002120659 -0.002144600 0.004402569 0.001348750 0.002620494 -0.004576711 -0.000672806 -0.000172349 0.005091440 -0.001583021 -0.005783093 -0.001186068 0.004245669 -0.000420734 0.001228445 -0.000507373 0.000341909 -0.001838934 -0.000486664 -0.000418897 -0.001473556 0.001238690 -0.000748903 0.001117860 -0.000065423 0.001435835 0.001213672 -0.000423903 -0.001496019 -0.001676756 0.001314978 0.000886353 0.001992334 0.000676757 -0.000196112 0.000861688 -0.002082025 -0.001934098 -0.000342226 -0.000893117 0.000405220 0.000197967 0.001104438 0.001594709 -0.000030503 0.000340504 -0.000043063 -0.000427708 0.000724781 -0.000283308 0.000142534 0.000087680 -0.001435640 -0.000228359 0.000703248 -0.001482525 -0.000622076 0.000619649 0.001088087 -0.000376349 -0.000514722 0.000808378 0.000773233 -0.000600870 -0.000926423 -0.000269889 -0.001170477 0.018263625 0.004995809 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2045.41723146662 -2045.41725314315 -0.000021676524 -2045.41725331143 -0.000000168281 -2045.41725337870 -0.000000067274 -2045.41725339007 -0.000000011368 -2045.41725339124 -0.000000001173 -2045.41725339167 -0.000000000431 -2045.41725339146 0.000000000215 -2045.41725339132 0.000000000135 -2045.41725339 9 2.038548710795e+03 -1.021479878320e+04 3.416420249888e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414453558 LenY= 1413897788 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) PT535523.400S Wed Nov 6 00:19:55 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.304150 0.318074 0.063283 0.000234 0.005830 0.238606 -0.072901 -0.193366 -0.183030 0.352553 -1.081002 -0.186097 0.545794 -0.765571 0.172549 -0.199788 0.231591 -0.422560 -1.181216 0.181397 0.062843 -0.470892 -0.127509 -0.020744 -0.574393 -0.503301 0.796331 0.175985 0.259645 0.243986 0.197126 0.189624 0.168727 0.173471 0.176609 0.174641 0.203361 0.164357 0.243914 0.215855 0.168504 0.173531 0.184907 0.183401 0.411491 1.00000 -101.56916 -101.56456 -19.18452 -19.16238 -19.15480 -14.46589 -14.44134 -14.40071 -10.31987 -10.31780 -10.29446 -10.26440 -10.26155 -10.25325 -10.25045 -10.24979 -10.24244 -10.23379 -10.20990 -10.20064 -10.20061 -10.19947 -10.19931 -10.19741 -10.19739 -10.19118 -10.17044 -9.48409 -9.47911 -7.24861 -7.24360 -7.23906 -7.23843 -7.23402 -7.23367 -1.16032 -1.12239 -1.10314 -1.02362 -1.00301 -0.92037 -0.91317 -0.90595 -0.86152 -0.84913 -0.83588 -0.78532 -0.78182 -0.77757 -0.76388 -0.74284 -0.71605 -0.70982 -0.68526 -0.66578 -0.64414 -0.64401 -0.63283 -0.62925 -0.61091 -0.59897 -0.56984 -0.56197 -0.55520 -0.53874 -0.53074 -0.52173 -0.51156 -0.50768 -0.50560 -0.50349 -0.49509 -0.47252 -0.46841 -0.45479 -0.45448 -0.44983 -0.44782 -0.44384 -0.43468 -0.43087 -0.42923 -0.42367 -0.40712 -0.40248 -0.39752 -0.39495 -0.38653 -0.37821 -0.37593 -0.37337 -0.37210 -0.36887 -0.35548 -0.34295 -0.34009 -0.33380 -0.32874 -0.32824 -0.30476 -0.29285 -0.28357 -0.27249 -0.25982 -0.25248 -0.06439 -0.04675 -0.03766 -0.03471 -0.03223 -0.02993 -0.01219 -0.00475 -0.00405 0.00271 0.00795 0.01034 0.01765 0.02038 0.02235 0.02602 0.02911 0.03105 0.03527 0.03660 0.04102 0.04638 0.04794 0.04999 0.05236 0.05621 0.06145 0.06374 0.06695 0.06972 0.07226 0.07395 0.08036 0.08162 0.08491 0.08689 0.08952 0.09107 0.09728 0.10098 0.10217 0.10408 0.10603 0.10616 0.11216 0.11274 0.11508 0.11787 0.11980 0.12236 0.12758 0.12854 0.13216 0.13440 0.13575 0.13754 0.14057 0.14253 0.14481 0.14598 0.14851 0.15371 0.15577 0.16015 0.16292 0.16609 0.16795 0.16936 0.17191 0.17544 0.17719 0.18136 0.18278 0.18532 0.18637 0.18926 0.19068 0.19218 0.19404 0.19560 0.19773 0.19905 0.20129 0.20474 0.20557 0.20770 0.21008 0.21186 0.21322 0.21686 0.22056 0.22276 0.22415 0.22645 0.23132 0.23434 0.23500 0.23601 0.23944 0.24294 0.24339 0.24434 0.25287 0.25332 0.25413 0.25788 0.26412 0.26556 0.26669 0.27033 0.27260 0.27568 0.27712 0.28057 0.28196 0.28645 0.28813 0.29150 0.29216 0.29423 0.29714 0.30208 0.30479 0.30884 0.30977 0.31137 0.31792 0.32041 0.32617 0.32776 0.33176 0.33401 0.33936 0.34073 0.34198 0.34915 0.35831 0.36008 0.36283 0.36869 0.37242 0.37935 0.38060 0.38492 0.38767 0.39754 0.40272 0.40784 0.41197 0.41428 0.43108 0.43603 0.44056 0.44372 0.44815 0.45078 0.45206 0.45979 0.46276 0.46467 0.47131 0.48076 0.48171 0.48750 0.49402 0.49931 0.50309 0.51361 0.52127 0.52998 0.53280 0.53923 0.54351 0.54710 0.55357 0.56302 0.56630 0.57328 0.57585 0.57872 0.58221 0.58498 0.58940 0.59213 0.59861 0.60200 0.60534 0.61172 0.61467 0.61880 0.62305 0.63009 0.63840 0.64108 0.64469 0.65183 0.65321 0.65852 0.66721 0.66859 0.67233 0.67774 0.68516 0.68632 0.68950 0.69304 0.69704 0.69789 0.70197 0.70882 0.71249 0.71561 0.72000 0.72496 0.72783 0.73360 0.74007 0.74677 0.74836 0.74899 0.75147 0.75719 0.77460 0.77709 0.78034 0.78754 0.79448 0.79573 0.80455 0.81051 0.82337 0.83293 0.83417 0.84210 0.84821 0.85032 0.85230 0.85716 0.85925 0.86256 0.86485 0.87040 0.87270 0.87622 0.87935 0.88767 0.89142 0.90154 0.90668 0.90955 0.91203 0.93221 0.93385 0.93690 0.94101 0.94911 0.95176 0.95963 0.96566 0.96937 0.97676 0.98329 0.99109 0.99537 0.99718 0.99965 1.00694 1.01171 1.01877 1.02937 1.04137 1.04861 1.05122 1.06062 1.06567 1.07451 1.08893 1.09381 1.09647 1.10453 1.11205 1.12099 1.12392 1.14166 1.14360 1.15055 1.16028 1.16941 1.17839 1.19511 1.20276 1.21289 1.23342 1.23706 1.24861 1.25480 1.26823 1.27691 1.28296 1.28954 1.29475 1.30468 1.30742 1.31631 1.32339 1.33996 1.34770 1.36908 1.37423 1.38434 1.39668 1.40919 1.43985 1.45267 1.45791 1.46751 1.47127 1.47795 1.48375 1.49472 1.50026 1.50414 1.51679 1.52517 1.53236 1.53462 1.54111 1.54968 1.55346 1.56511 1.57417 1.57967 1.58371 1.59339 1.59670 1.60358 1.60899 1.61068 1.61562 1.61914 1.62430 1.62953 1.63740 1.64834 1.64893 1.65850 1.67009 1.67729 1.68031 1.68849 1.69193 1.70037 1.70246 1.72099 1.72188 1.72582 1.73480 1.74177 1.74395 1.75079 1.75831 1.76277 1.77092 1.78249 1.79139 1.79910 1.81442 1.81863 1.83880 1.84482 1.85757 1.87198 1.88497 1.88797 1.89501 1.89658 1.89962 1.90768 1.91987 1.92872 1.93372 1.93901 1.94626 1.95153 1.95739 1.96618 1.96955 1.98747 1.99650 2.00207 2.00960 2.02363 2.02775 2.03590 2.05422 2.06013 2.06944 2.07007 2.08006 2.08527 2.08969 2.10098 2.12010 2.12290 2.15010 2.16971 2.17923 2.18838 2.19748 2.20451 2.21771 2.22022 2.22926 2.23901 2.24705 2.26039 2.26883 2.28043 2.28765 2.30493 2.31242 2.31713 2.33114 2.34672 2.35344 2.36683 2.37304 2.39340 2.39632 2.40683 2.42794 2.42903 2.44646 2.47081 2.47600 2.48376 2.49147 2.51343 2.52072 2.52432 2.52994 2.54571 2.55708 2.56984 2.57792 2.58847 2.59446 2.60978 2.62172 2.63103 2.63533 2.64557 2.64961 2.65814 2.66861 2.67738 2.68047 2.68192 2.69060 2.70087 2.71478 2.71917 2.72104 2.73259 2.74235 2.75121 2.76140 2.76623 2.77315 2.77537 2.77948 2.79241 2.80274 2.80491 2.81615 2.82079 2.82164 2.82867 2.84647 2.85609 2.86132 2.86785 2.87550 2.87843 2.88537 2.89872 2.90184 2.91776 2.92364 2.93252 2.93705 2.94861 2.97712 2.98722 2.99583 3.02576 3.03801 3.04812 3.06869 3.08147 3.08829 3.10458 3.11212 3.12401 3.13437 3.14013 3.16624 3.17991 3.18960 3.20465 3.21379 3.22180 3.24702 3.29439 3.31115 3.33355 3.34772 3.38432 3.39506 3.41862 3.43013 3.44363 3.45768 3.46564 3.48843 3.52174 3.52855 3.55559 3.61555 3.62846 3.64468 3.66679 3.67277 3.73813 3.77587 3.79876 3.80706 3.81114 3.81582 3.83023 3.83122 3.84322 3.87746 3.95244 3.96919 3.98456 4.05289 4.08596 4.09529 4.11631 4.12376 4.14036 4.15123 4.16544 4.18693 4.23428 4.25592 4.33077 4.34859 4.52879 4.74012 4.82170 4.84450 4.87922 5.00412 5.13556 5.20205 5.24944 5.41972 5.43193 5.44126 5.50968 5.54247 5.75681 5.88220 9.77108 9.83464 23.53909 23.55391 23.73870 23.82251 23.86077 23.87924 23.89243 23.89693 23.90139 23.91503 23.95033 23.95519 23.97057 24.03163 24.03554 24.07737 24.08088 24.16499 24.16770 25.82706 25.94067 26.11575 26.39625 26.59437 26.76204 35.45053 35.49755 35.61710 49.96329 49.97446 49.99451 215.76253 215.84065 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 Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.433363 0.325791 0.088418 0.002953 -0.015067 0.265652 -0.085540 -0.171312 -0.336763 0.154424 -0.956290 -0.159578 0.670500 -0.678162 -0.045922 -0.138473 0.328979 -0.496276 -1.207995 0.085679 0.081725 -0.362792 -0.070260 -0.125381 -0.575628 -0.559005 0.792242 0.188863 0.257744 0.238612 0.204654 0.195457 0.172136 0.170486 0.168769 0.176237 0.207359 0.165788 0.258009 0.220419 0.172558 0.172715 0.187755 0.187690 0.409468 1.00000 -9.87977426e+00 -1.93358442e+00 4.29492967e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -25.1119 -4.9147 1.0917 25.6116 -25.1066 -145.9266 -158.4485 42.9262 -11.5820 8.3155 84.7206 -36.0994 -48.6213 42.9262 -11.5820 8.3155 -1178.9790 -31.3805 17.2893 -151.1758 -244.8397 34.2083 -12.7287 -1.7670 15.1203 15.6607 -12670.6962 -1795.1629 -1508.2612 1906.2085 -123.6123 195.6582 -38.0293 -74.3887 24.7589 -2766.2950 -3042.7747 -546.5017 166.8766 -79.2006 1.8779 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2045.4172534 5.223E-9 4.763E-6 59.9006723,-29.161047,-30.7396253,-4.667738,37.0486092,-6.4875117 C01 [X(C19H18Cl2N3O3)] -9.7844246 0.2499297 -2.394937 -0.000004842 0.000003839 0.000005595 -0.000000253 -0.000002360 -0.000004666 0.000012984 0.000004689 0.000003014 0.000006639 -0.000003198 0.000005052 0.000004146 -0.000009810 -0.000002712 -0.000003738 0.000016076 0.000002797 0.000004306 0.000004935 0.000008186 -0.000002041 -0.000010195 0.000008955 -0.000004190 -0.000006862 -0.000006338 -0.000008145 0.000006355 0.000004734 0.000003521 0.000005995 0.000001917 -0.000002899 0.000001020 -0.000002536 -0.000003504 0.000004584 0.000002369 -0.000001080 0.000005825 -0.000000492 -0.000003269 -0.000004384 -0.000013620 0.000002328 -0.000005683 0.000000349 0.000001829 -0.000001665 0.000001231 -0.000001505 -0.000002699 0.000001304 0.000003995 0.000000280 -0.000001279 0.000002075 -0.000007794 -0.000004623 -0.000001162 0.000002057 0.000012183 -0.000004780 -0.000001890 0.000000100 0.000001163 -0.000004070 -0.000002726 0.000002382 -0.000001164 -0.000003941 -0.000002473 -0.000006573 -0.000003008 0.000001892 -0.000001910 -0.000002591 0.000006905 0.000001023 -0.000011009 -0.000000050 -0.000000604 0.000002322 -0.000001608 0.000006141 0.000002715 0.000000708 0.000001460 0.000004817 -0.000000345 -0.000002154 0.000003762 -0.000001967 0.000000111 -0.000000431 -0.000002203 0.000000333 -0.000001774 0.000000182 -0.000002673 -0.000002698 -0.000002552 0.000002631 -0.000003557 -0.000000310 -0.000001622 0.000001784 0.000000078 0.000000209 -0.000001025 0.000002099 -0.000003170 0.000000116 -0.000002868 0.000001992 0.000005604 0.000000459 0.000001771 0.000007403 -0.000000988 -0.000003562 -0.000004560 0.000001841 -0.000002811 -0.000000229 -0.000001496 -0.000002310 -0.000006447 0.000000238 -0.000001449 -0.000002753 -0.000001502 0.000019289 -0.000003294 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:45nClClOOONN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s8;/rC:-.1963,.0928,-1.8894;7.6595,.3623,-1.2406;-2.7149,-1.1217,-.7039;-3.3707,-.5047,1.3795;2.8695,.1034,2.209;-4.3388,1.1744,-.7094;-5.4165,1.5061,.0631;-6.0539,.737,-1.8913;-2.5187,-.143,.3119;-3.5563,-2.1913,-.1865;-2.9768,1.241,-.1877;-3.5206,-1.9328,1.3138;-1.0504,-.082,.748;-3.0164,-3.5313,-.6323;.0298,.0198,-.1346;-.7485,-.0986,2.1163;1.3494,.0811,.3066;.5534,-.0394,2.5866;1.6052,.0473,1.6753;-4.7178,.704,-1.8867;-6.452,1.235,-.6815;3.971,.164,1.3565;4.5661,-1.0178,.9307;4.4865,1.4052,1.0026;5.7039,-.9599,.1292;5.6244,1.4695,.2014;6.2165,.2846,-.2255;-4.5698,-2.0295,-.5701;-2.3264,1.5973,-.9824;-2.9716,1.9512,.6361;-4.4427,-2.1989,1.8281;-2.6662,-2.4283,1.7881;-3.6434,-4.3343,-.2332;-1.9936,-3.6707,-.2732;-3.0205,-3.605,-1.7224;-1.5644,-.1639,2.8239;2.1569,.1554,-.4085;.7674,-.0584,3.6482;-4.0721,.3606,-2.6771;-7.482,1.3805,-.4004;4.1429,-1.9707,1.2247;4.0022,2.3091,1.3522;6.1824,-1.8702,-.209;6.0417,2.4275,-.0819;-6.6534,.4467,-2.6582; Gaussian 16 GINC-HAMILTON35 APULGAR Optimization difenoconazole_RR CONF12 octanol EM64L-G16RevC.01 129 C1[X(C19H18Cl2N3O3)] 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:45nClClOOONN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s8;/rC:-.1963,.0928,-1.8894;7.6595,.3623,-1.2406;-2.7149,-1.1217,-.7039;-3.3707,-.5047,1.3795;2.8695,.1034,2.209;-4.3388,1.1744,-.7094;-5.4165,1.5061,.0631;-6.0539,.737,-1.8913;-2.5187,-.143,.3119;-3.5563,-2.1913,-.1865;-2.9768,1.241,-.1877;-3.5206,-1.9328,1.3138;-1.0504,-.082,.748;-3.0164,-3.5313,-.6323;.0298,.0198,-.1346;-.7485,-.0986,2.1163;1.3494,.0811,.3066;.5534,-.0394,2.5866;1.6052,.0473,1.6753;-4.7178,.704,-1.8867;-6.452,1.235,-.6815;3.971,.164,1.3565;4.5661,-1.0178,.9307;4.4865,1.4052,1.0026;5.7039,-.9599,.1292;5.6244,1.4695,.2014;6.2165,.2846,-.2255;-4.5698,-2.0295,-.5701;-2.3264,1.5973,-.9824;-2.9716,1.9512,.6361;-4.4427,-2.1989,1.8281;-2.6662,-2.4283,1.7881;-3.6434,-4.3343,-.2332;-1.9936,-3.6707,-.2732;-3.0205,-3.605,-1.7224;-1.5644,-.1639,2.8239;2.1569,.1554,-.4085;.7674,-.0584,3.6482;-4.0721,.3606,-2.6772;-7.482,1.3805,-.4004;4.1429,-1.9707,1.2247;4.0022,2.3091,1.3522;6.1824,-1.8702,-.209;6.0417,2.4275,-.0819;-6.6534,.4467,-2.6582; Optimization difenoconazole_RR CONF12 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 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 (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 R48 1 2 3 3 4 4 5 5 6 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 45 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7708 1.7659 1.4241 1.456 1.413 1.4374 1.3735 1.3942 1.3668 1.46 1.3232 1.3039 1.3366 1.3675 1.0158 1.541 1.5329 1.5228 1.5119 1.0957 1.087 1.0877 1.0888 1.0956 1.3986 1.4013 1.0941 1.093 1.0926 1.3928 1.3856 1.082 1.3929 1.0811 1.3943 1.0831 1.0768 1.0776 1.39 1.3898 1.3929 1.0833 1.3931 1.0834 1.3919 1.0826 1.3917 1.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 19 7 7 11 6 20 20 21 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 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 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 45 45 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.3303 106.4245 119.4392 121.504 111.3002 126.9635 104.6556 107.2742 125.8416 126.8838 106.2536 110.181 111.2344 107.1961 111.8908 109.9518 102.2326 109.8761 107.5545 115.6351 109.9677 110.9754 110.6218 108.1742 107.7506 110.7035 109.8428 109.6827 102.48 108.0352 110.3771 113.8289 111.5869 110.2078 124.2762 118.9236 116.7851 109.7704 110.5062 110.652 108.8336 108.1953 108.8274 121.9855 115.6624 122.3502 122.2349 118.4837 119.2809 118.9573 120.078 120.9646 119.3126 121.1731 119.5143 123.3553 116.2924 120.3511 106.2956 126.4917 127.2121 110.4718 125.5951 123.9326 119.2507 119.1792 121.5011 119.3822 119.8349 120.7829 119.3799 119.8153 120.8048 118.9894 120.3862 120.6242 118.9889 120.409 120.602 119.1258 119.1157 121.7583 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 45 45 20 20 45 45 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 20 20 21 21 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 6 39 7 40 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -7.7132 -123.5145 114.2876 -14.5218 -137.8278 101.2683 28.5557 146.3558 -93.0266 -37.0046 -157.4841 81.9542 -1.6686 178.7199 -90.0127 92.9611 -175.3535 -0.5262 96.118 -142.4755 -23.966 -77.8474 43.5591 162.0685 0.4777 -179.2661 174.957 -4.7868 0.363 -179.3976 -0.2376 179.5038 179.5505 -0.7081 -0.0888 179.6766 -179.874 -0.1087 52.3819 -67.5182 171.2048 -62.8257 177.2742 55.9973 175.3342 55.4341 -65.8429 49.7515 -131.7099 168.4199 -13.0415 -72.5791 105.9595 30.7875 147.172 -87.318 150.1219 -93.4936 32.0165 -83.2372 33.1473 158.6574 179.3654 59.3203 -61.2889 64.3168 -55.7283 -176.3375 -61.8136 178.1413 57.5322 0.0939 179.5735 -178.4733 1.0064 -179.6581 0.5897 -1.0108 179.237 179.1527 -0.7409 -0.3577 179.7488 0.3668 -179.6877 -179.8829 0.0626 -179.933 -0.3366 -0.0404 179.556 179.9563 0.3323 0.0099 -179.6141 -177.05 2.8979 -0.0952 179.8526 177.0409 -2.8728 0.084 -179.8297 -0.015 179.7998 -179.9623 -0.1476 0.0371 -179.8207 179.9499 0.0921 179.9605 0.1379 0.1462 -179.6764 -179.9717 -0.1491 -0.1142 179.7084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00125 0.00255 0.00282 0.00408 0.00717 0.00854 0.00866 0.01052 0.01253 0.01348 0.01592 0.01633 0.01700 0.01740 0.01794 0.01845 0.01998 0.02142 0.02210 0.02344 0.02552 0.02577 0.02629 0.02679 0.02714 0.02802 0.02963 0.03003 0.03191 0.03573 0.03793 0.04189 0.04227 0.04431 0.04515 0.04735 0.05181 0.05273 0.05480 0.06013 0.06195 0.07075 0.08108 0.08878 0.09240 0.09984 0.09998 0.10462 0.10688 0.10911 0.10947 0.11069 0.11231 0.11603 0.11630 0.11857 0.12095 0.12152 0.12308 0.12494 0.14732 0.14841 0.15441 0.15443 0.16175 0.17400 0.17538 0.17852 0.18001 0.19306 0.19678 0.19800 0.20489 0.20669 0.21165 0.21991 0.22466 0.23260 0.23784 0.24042 0.24703 0.25060 0.25143 0.26710 0.28222 0.29225 0.29436 0.29642 0.29833 0.30431 0.31784 0.32860 0.33169 0.33446 0.33554 0.33809 0.34281 0.34434 0.34892 0.34980 0.35320 0.35901 0.35913 0.36011 0.36137 0.36197 0.36236 0.36409 0.36579 0.37521 0.37824 0.38046 0.38508 0.40657 0.41435 0.43047 0.43433 0.44489 0.45437 0.45666 0.46553 0.46646 0.46730 0.48549 0.51033 0.51408 0.51695 0.51977 0.62645 Angle between quadratic step and forces= 69.10 degrees. 1 2 0.00042983 0.00000018 0.00000007 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 3.34634 3.33709 2.69124 2.75137 2.67016 2.71633 2.59554 2.63465 2.58296 2.75900 2.50057 2.46396 2.52581 2.58418 1.91952 2.91213 2.89675 2.87772 2.85704 2.07059 2.05414 2.05547 2.05751 2.07044 2.64303 2.64810 2.06763 2.06539 2.06465 2.63197 2.61833 2.04472 2.63215 2.04291 2.63485 2.04681 2.03493 2.03628 2.62664 2.62637 2.63226 2.04721 2.63265 2.04725 2.63030 2.04580 2.62998 2.04589 1.90817 1.85746 2.08461 2.12064 1.94255 2.21593 1.82658 1.87229 2.19635 2.21454 1.85447 1.92302 1.94141 1.87093 1.95286 1.91902 1.78430 1.91770 1.87718 2.01821 1.91930 1.93689 1.93071 1.88800 1.88060 1.93214 1.91712 1.91432 1.78861 1.88557 1.92644 1.98669 1.94756 1.92349 2.16903 2.07561 2.03828 1.91585 1.92870 1.93124 1.89950 1.88836 1.89940 2.12905 2.01869 2.13541 2.13340 2.06793 2.08184 2.07620 2.09576 2.11123 2.08240 2.11487 2.08592 2.15296 2.02969 2.10052 1.85521 2.20770 2.22027 1.92810 2.19205 2.16303 2.08132 2.08007 2.12059 2.08361 2.09151 2.10806 2.08357 2.09117 2.10844 2.07676 2.10114 2.10529 2.07675 2.10153 2.10490 2.07914 2.07896 2.12508 -0.13462 -2.15573 1.99469 -0.25345 -2.40555 1.76747 0.49839 2.55439 -1.62362 -0.64585 -2.74862 1.43037 -0.02912 3.11925 -1.57102 1.62248 -3.06050 -0.00918 1.67758 -2.48667 -0.41829 -1.35869 0.76025 2.82863 0.00834 -3.12878 3.05358 -0.08355 0.00634 -3.13108 -0.00415 3.13293 3.13375 -0.01236 -0.00155 3.13595 -3.13939 -0.00190 0.91424 -1.17842 2.98809 -1.09651 3.09402 0.97734 3.06016 0.96751 -1.14917 0.86833 -2.29877 2.93948 -0.22762 -1.26674 1.84934 0.53734 2.56864 -1.52399 2.62012 -1.63177 0.55879 -1.45276 0.57853 2.76909 3.13052 1.03533 -1.06969 1.12254 -0.97264 -3.07767 -1.07885 3.10915 1.00413 0.00164 3.13415 -3.11495 0.01756 -3.13562 0.01029 -0.01764 3.12828 3.12680 -0.01293 -0.00624 3.13721 0.00640 -3.13614 -3.13955 0.00109 -3.14042 -0.00587 -0.00071 3.13384 3.14083 0.00580 0.00017 -3.13486 -3.09010 0.05058 -0.00166 3.13902 3.08995 -0.05014 0.00147 -3.13862 -0.00026 3.13810 -3.14093 -0.00258 0.00065 -3.13846 3.14072 0.00161 3.14090 0.00241 0.00255 -3.13594 -3.14110 -0.00260 -0.00199 3.13650 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00001 -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 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00000 0.00002 0.00001 0.00004 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00006 -0.00007 -0.00002 -0.00002 0.00003 -0.00000 -0.00003 0.00003 0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00002 0.00006 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00008 0.00009 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00019 0.00017 0.00014 -0.00013 -0.00014 -0.00011 -0.00017 -0.00010 -0.00009 0.00009 0.00006 0.00009 0.00060 0.00050 -0.00108 -0.00106 0.00010 -0.00004 -0.00008 -0.00001 -0.00003 0.00009 0.00016 0.00014 0.00003 0.00005 -0.00012 -0.00010 0.00003 0.00001 -0.00002 -0.00003 -0.00064 -0.00066 -0.00001 0.00001 0.00062 0.00064 -0.00001 -0.00004 -0.00005 -0.00005 -0.00008 -0.00010 -0.00003 -0.00006 -0.00008 -0.00004 0.00016 -0.00007 0.00012 -0.00009 0.00011 0.00003 0.00005 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00009 0.00008 0.00007 0.00010 0.00009 0.00008 0.00010 0.00008 0.00007 0.00026 0.00022 0.00007 0.00003 -0.00016 -0.00018 0.00002 -0.00000 -0.00007 -0.00007 -0.00003 -0.00003 -0.00006 -0.00003 -0.00004 -0.00001 -0.00011 -0.00000 -0.00012 -0.00001 0.00015 0.00005 0.00012 0.00002 0.00005 0.00003 0.00003 0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00003 -0.00002 -0.00001 -0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00004 -0.00000 -0.00004 -0.00001 0.00007 0.00003 0.00006 0.00002 -0.00003 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00000 0.00002 0.00001 0.00004 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00006 -0.00007 -0.00002 -0.00002 0.00003 -0.00000 -0.00003 0.00003 0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00002 0.00006 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00008 0.00009 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00019 0.00017 0.00014 -0.00013 -0.00014 -0.00011 -0.00017 -0.00010 -0.00009 0.00009 0.00006 0.00009 0.00060 0.00050 -0.00108 -0.00106 0.00010 -0.00004 -0.00008 -0.00001 -0.00003 0.00009 0.00016 0.00014 0.00003 0.00005 -0.00012 -0.00010 0.00003 0.00001 -0.00002 -0.00003 -0.00064 -0.00066 -0.00001 0.00001 0.00062 0.00064 -0.00001 -0.00004 -0.00005 -0.00005 -0.00008 -0.00010 -0.00003 -0.00006 -0.00008 -0.00004 0.00016 -0.00007 0.00012 -0.00009 0.00011 0.00003 0.00005 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00009 0.00008 0.00007 0.00010 0.00009 0.00008 0.00010 0.00008 0.00007 0.00026 0.00022 0.00007 0.00003 -0.00016 -0.00018 0.00002 -0.00000 -0.00007 -0.00007 -0.00003 -0.00003 -0.00006 -0.00003 -0.00004 -0.00001 -0.00011 -0.00000 -0.00012 -0.00001 0.00015 0.00005 0.00012 0.00002 0.00005 0.00003 0.00003 0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00003 -0.00002 -0.00001 -0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00004 -0.00000 -0.00004 -0.00001 0.00007 0.00003 0.00006 0.00002 3.34631 3.33708 2.69121 2.75139 2.67018 2.71632 2.59554 2.63465 2.58295 2.75901 2.50058 2.46396 2.52581 2.58420 1.91953 2.91217 2.89673 2.87771 2.85704 2.07058 2.05414 2.05547 2.05752 2.07044 2.64304 2.64809 2.06763 2.06539 2.06466 2.63198 2.61833 2.04473 2.63215 2.04291 2.63486 2.04681 2.03493 2.03628 2.62663 2.62639 2.63226 2.04722 2.63266 2.04725 2.63031 2.04580 2.62999 2.04590 1.90817 1.85749 2.08462 2.12061 1.94256 2.21594 1.82658 1.87229 2.19635 2.21454 1.85449 1.92308 1.94134 1.87091 1.95284 1.91905 1.78429 1.91767 1.87721 2.01824 1.91930 1.93686 1.93070 1.88800 1.88059 1.93220 1.91710 1.91431 1.78862 1.88558 1.92644 1.98670 1.94756 1.92347 2.16900 2.07562 2.03830 1.91586 1.92874 1.93123 1.89949 1.88835 1.89939 2.12904 2.01872 2.13539 2.13340 2.06793 2.08185 2.07620 2.09576 2.11122 2.08239 2.11487 2.08592 2.15295 2.02969 2.10053 1.85520 2.20770 2.22028 1.92810 2.19205 2.16303 2.08124 2.08016 2.12058 2.08362 2.09150 2.10806 2.08358 2.09117 2.10843 2.07676 2.10114 2.10528 2.07676 2.10152 2.10490 2.07914 2.07897 2.12507 -0.13443 -2.15556 1.99483 -0.25359 -2.40569 1.76735 0.49822 2.55429 -1.62371 -0.64577 -2.74855 1.43046 -0.02852 3.11975 -1.57210 1.62142 -3.06040 -0.00922 1.67750 -2.48668 -0.41832 -1.35860 0.76040 2.82877 0.00837 -3.12873 3.05346 -0.08365 0.00636 -3.13107 -0.00416 3.13290 3.13311 -0.01302 -0.00156 3.13596 -3.13877 -0.00125 0.91423 -1.17846 2.98803 -1.09657 3.09393 0.97724 3.06013 0.96744 -1.14925 0.86829 -2.29861 2.93941 -0.22749 -1.26684 1.84945 0.53737 2.56869 -1.52395 2.62012 -1.63175 0.55880 -1.45278 0.57854 2.76909 3.13060 1.03541 -1.06963 1.12264 -0.97256 -3.07759 -1.07875 3.10924 1.00420 0.00190 3.13437 -3.11488 0.01759 -3.13578 0.01011 -0.01762 3.12828 3.12673 -0.01300 -0.00628 3.13718 0.00634 -3.13618 -3.13958 0.00108 -3.14053 -0.00588 -0.00082 3.13383 3.14098 0.00585 0.00030 -3.13483 -3.09006 0.05061 -0.00163 3.13903 3.08992 -0.05016 0.00147 -3.13862 -0.00029 3.13808 -3.14095 -0.00258 0.00062 -3.13848 3.14069 0.00159 3.14087 0.00240 0.00251 -3.13595 -3.14103 -0.00257 -0.00194 3.13653 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000003 0.002264 0.000430 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.639598e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 745 A 718 A 718 1150 745 105 105 2714.4689715708 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 -0.0524882535 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.887114 0.000000 3.037045 10.493668 0.000000 4.595617 11.370187 2.269614 0.000000 5.118232 5.908499 6.416453 6.324406 0.000000 4.441006 12.037417 2.812309 2.849586 7.850059 0.000000 5.749824 13.190500 3.846067 3.156223 8.673575 1.366842 0.000000 5.892962 13.733947 4.001719 4.409018 9.840811 2.128384 2.194842 0.000000 3.208577 10.308270 1.424140 1.412988 5.717721 2.468040 3.343456 4.257491 0.000000 4.405290 11.550947 1.455963 2.308944 7.231470 3.494869 4.146546 4.209488 2.349620 0.000000 3.456209 10.724295 2.432532 2.378830 6.420083 1.460002 2.466878 3.553182 1.541035 3.480901 0.000000 5.041335 11.695589 2.319134 1.437418 6.766165 3.797066 4.121273 4.880383 2.282822 1.522826 3.552944 0.000000 2.777730 8.945015 2.441163 2.441599 4.187435 3.809963 4.696180 5.715913 1.532894 3.406144 2.517277 3.138122 0.000000 4.761008 11.379956 2.429485 3.651435 7.478453 4.888619 5.623140 5.387953 3.552477 1.511880 4.793133 2.568450 4.203334 0.000000 1.770808 7.716989 3.026619 3.759160 3.682848 4.554997 5.648953 6.372771 2.592453 4.213294 3.245567 4.303079 1.398632 4.705055 0.000000 4.048094 9.065031 3.586990 2.753856 3.624830 4.742876 5.346116 6.701202 2.528089 4.191123 3.473895 3.419480 1.401312 4.947860 2.384597 0.000000 2.685474 6.502993 4.357336 4.875891 2.435233 5.880766 6.918696 7.750539 3.874636 5.428896 4.506217 5.365451 2.445548 5.743802 1.392777 2.776469 0.000000 4.540312 8.081113 4.762400 4.131895 2.350988 6.022519 6.663127 8.019453 3.824001 5.404641 4.668909 4.669346 2.440233 5.941223 2.771787 1.385563 2.418023 0.000000 3.994346 6.727281 5.068515 5.015132 1.373499 6.502903 7.350621 8.476925 4.347568 5.926031 5.088233 5.506822 2.815801 6.284105 2.399670 2.399056 1.392873 1.394301 0.000000 4.562592 12.398783 2.956999 3.734138 8.643043 1.323242 2.221089 1.336601 3.222921 3.552915 2.491174 4.316213 4.583541 4.733553 5.106603 5.694117 6.481473 6.953332 7.286895 0.000000 6.472824 14.149467 4.418168 4.094930 9.824751 2.114274 1.303872 1.367491 4.284426 4.513295 3.510120 4.754889 5.740634 5.875646 6.617360 6.491184 7.947968 7.834571 8.478383 2.177623 0.000000 5.282801 4.515385 7.113349 7.372182 1.394197 8.622189 9.570831 10.553527 6.580442 8.036696 7.198402 7.779680 5.064163 8.150734 4.216350 4.787520 2.825257 3.637932 2.390117 9.290079 10.674282 0.000000 5.645063 4.023386 7.462932 7.966040 2.401995 9.316248 10.333231 11.127803 7.165381 8.282392 7.952866 8.147357 5.696865 8.139701 4.773830 5.522296 3.455998 4.449823 3.233587 9.853551 11.361008 1.389956 0.000000 5.658140 4.023365 7.820266 8.094761 2.400994 8.992724 9.947973 10.950860 7.207373 8.890124 7.559362 8.680594 5.738766 9.128780 4.803570 5.559373 3.475433 4.479372 3.255527 9.672513 11.068655 1.389815 2.425353 0.000000 6.324186 2.729200 8.461454 9.171641 3.672845 10.301156 11.390754 12.050253 8.265103 9.347020 8.960949 9.351042 6.839162 9.123352 5.764088 6.806161 4.480658 5.780430 4.494941 10.744467 12.379030 2.402514 1.392930 2.799722 0.000000 6.336177 2.728920 8.779341 9.284229 3.672339 10.009034 11.041815 11.886919 8.301914 9.891213 8.612979 9.820600 6.874468 10.018271 5.789085 6.836603 4.495963 5.803482 4.511010 10.578548 12.110862 2.402546 2.799710 1.393141 2.431754 0.000000 6.627949 1.765911 9.054090 9.752654 4.142742 10.603783 11.700561 12.391278 8.762182 10.081628 9.243000 10.104396 7.340998 9.998667 6.193043 7.358161 4.900302 6.331169 4.993421 11.067701 12.712296 2.749473 2.399354 2.399383 1.391894 1.391723 0.000000 5.037078 12.478964 2.069477 2.750173 8.222847 3.215265 3.690300 3.406127 2.922988 1.095708 3.657871 2.158513 4.232739 2.161564 5.054273 5.054392 6.345106 6.338165 6.890917 3.037728 3.769863 9.026005 9.313446 9.812549 10.352864 10.805507 11.037137 0.000000 2.761055 10.065212 2.760679 3.329839 6.278049 2.074416 3.263512 3.932066 2.177335 4.062019 1.087007 4.377300 2.728045 5.186657 2.959510 3.868776 4.179938 4.869287 4.992296 2.708225 4.152442 6.868940 7.616074 7.098713 8.500580 8.039383 8.676221 4.284480 0.000000 4.187393 10.911719 3.362163 2.596863 6.325091 2.069547 2.550353 4.166902 2.166987 4.263717 1.087707 3.980770 2.799529 5.627528 3.651388 3.366696 4.719880 4.493644 5.064736 3.311983 3.789780 7.205086 8.106691 7.486978 9.164893 8.620388 9.377690 4.455936 1.777961 0.000000 6.091272 12.745129 3.249101 2.054434 7.675524 4.222461 4.217932 5.004932 3.198055 2.200947 4.247989 1.088786 4.141954 3.140542 5.364550 4.259274 6.407994 5.495456 6.453310 4.722581 4.703929 8.751941 9.130105 9.664417 10.362177 10.837392 11.135714 2.407482 5.175831 4.561680 0.000000 5.097095 11.116648 2.814164 2.088856 6.101696 4.691944 5.100902 5.918880 2.724627 2.178784 4.178975 1.095632 3.032811 2.682810 4.118101 3.035267 4.961612 4.087854 4.938208 5.246377 5.818092 7.138586 7.418317 8.153139 8.658365 9.297546 9.503571 3.056697 4.898631 4.538778 1.791643 0.000000 5.850137 12.281122 3.377054 4.164197 8.250710 5.572809 6.110805 5.854718 4.373689 2.145227 5.615167 2.859282 5.076233 1.094140 5.697383 5.642796 6.686920 6.634014 7.098409 5.410475 6.253469 8.985571 8.930231 10.028101 9.944311 10.943655 10.888142 2.506740 6.122054 6.380802 3.073676 2.945022 0.000000 4.472813 10.506250 2.683902 3.827678 6.637311 5.400503 6.215214 6.207450 3.614271 2.153613 5.009860 2.805496 3.848515 1.092957 4.211076 4.474306 5.058417 5.277460 5.529074 5.400289 6.641519 7.275776 7.177488 8.329641 8.170766 9.202157 9.113302 3.068969 5.325932 5.778344 3.546763 2.498963 1.778703 0.000000 4.655922 11.403169 2.701446 4.399551 7.993710 5.060366 5.920524 5.299393 4.046725 2.155146 5.083418 3.502154 4.732392 1.092568 4.996474 5.673795 6.066309 6.637284 6.802945 4.634226 6.023656 8.518570 8.443249 9.427716 9.302679 10.207106 10.133704 2.492088 5.300349 6.036295 4.074984 3.719334 1.771272 1.777356 0.000000 4.914619 10.093410 3.832289 2.337812 4.484316 4.687521 5.024968 6.572742 2.687282 4.140092 3.610913 3.039102 2.140250 5.039152 3.365777 1.082020 3.858479 2.134725 3.377878 5.734755 6.175237 5.736028 6.472770 6.510952 7.792521 7.824589 8.369187 4.902243 4.262736 3.352720 3.662991 2.722931 5.573149 4.698261 5.884747 0.000000 2.781113 5.568994 5.045008 5.846940 2.713233 6.581980 7.707345 8.363882 4.740139 6.180307 5.251836 6.289741 3.417635 6.356433 2.148893 3.857458 1.081060 3.402853 2.158300 7.053143 8.680593 2.531098 2.995655 2.996691 3.756895 3.757980 4.065827 7.074441 4.744252 5.533278 7.355207 5.895968 7.336917 5.646514 6.532366 4.939465 0.000000 5.622904 8.460336 5.674298 4.740311 2.552681 6.825111 7.317273 8.823257 4.683671 6.160206 5.515618 5.229717 3.422949 6.685852 3.854877 2.155594 3.394836 1.083126 2.145976 7.829701 8.517009 3.945173 4.768152 4.792988 6.128994 6.148566 6.694479 7.082709 5.809974 5.204987 5.919448 4.567956 7.266570 6.004041 7.467892 2.475482 4.293348 0.000000 3.964082 11.819170 2.816555 4.206782 8.492708 2.146014 3.260113 2.164943 3.406023 3.603077 2.858668 4.635940 4.588871 4.521417 4.837982 5.850956 6.194638 7.018722 7.160536 1.076840 3.226616 9.000055 9.462273 9.374451 10.256180 10.175299 10.576940 3.224948 2.729285 3.836486 5.194790 5.449108 5.310271 5.133319 4.212379 6.068410 6.632414 7.975377 0.000000 7.546987 15.198906 5.392441 4.860530 10.751446 3.165100 2.120558 2.162468 5.240484 5.311802 4.512392 5.441419 6.695003 6.642401 7.638682 7.339012 8.954485 8.689448 9.416085 3.210587 1.077554 11.650709 12.356394 12.050448 13.402461 13.120479 13.743407 4.487535 5.192928 4.663049 5.197684 6.518277 6.886358 7.460145 6.819723 6.913724 9.716429 9.301344 4.225083 0.000000 5.725761 4.887346 7.174237 7.656890 2.625349 9.250503 10.238202 11.000763 6.967866 7.830539 7.937272 7.664172 5.546648 7.559050 4.767355 5.312828 3.585581 4.297610 3.273493 9.764566 11.232197 2.145665 1.083339 3.400623 2.158348 3.882911 3.389605 8.895829 7.710618 8.145204 8.609818 6.847736 8.266671 6.541386 7.916431 6.196449 3.336429 4.574326 9.388588 12.206989 0.000000 5.748714 4.887498 7.817748 7.891693 2.623445 8.666611 9.540433 10.682625 7.043962 8.930400 7.226267 8.636474 5.622408 9.343942 4.819900 5.380558 3.618645 4.351277 3.311527 9.439544 10.704239 2.145342 3.400524 1.083356 3.882933 2.158781 3.389761 9.797856 6.782928 7.019615 9.584652 8.191534 10.251966 8.622585 9.682350 6.266538 3.338211 4.619636 9.231821 11.654260 4.284019 0.000000 6.882200 2.868718 8.942413 9.780065 4.551577 10.964258 12.083385 12.623597 8.886152 9.743978 9.673181 9.822004 7.511774 9.357139 6.436762 7.522160 5.237421 6.546173 5.308334 11.324956 13.018946 3.388016 2.153556 3.882287 1.082591 3.410767 2.155125 10.759422 9.220648 9.955523 10.823595 9.088351 10.130049 8.372112 9.486444 8.492526 4.510811 6.890735 10.780654 14.047041 2.494974 4.965515 0.000000 6.901457 2.867935 9.468913 9.966254 4.551087 10.474598 11.496079 12.346465 8.946618 10.651967 9.096770 10.601770 7.568575 10.856250 6.476252 7.570954 5.260541 6.582338 5.332521 11.045023 12.564749 3.388224 3.882324 2.154027 3.410690 1.082641 2.154780 11.519797 8.457167 9.054312 11.617798 10.144096 11.812869 10.089054 11.009290 8.544677 4.512282 6.921780 10.644001 13.567865 4.965543 2.495945 4.301839 0.000000 6.512369 14.383180 4.668122 5.290021 10.700173 3.112071 3.171345 1.015765 5.124959 4.760388 4.500212 5.590493 6.578399 5.758228 7.156566 7.613200 8.542222 8.926541 9.335061 2.099581 2.137571 11.361227 11.870250 11.765098 12.745666 12.647839 13.098860 3.851436 4.780765 5.164490 5.658051 6.628182 6.148102 6.660019 5.521872 7.504994 9.097679 9.751677 2.582863 2.579947 11.725270 11.536679 13.271215 13.104430 0.000000 C19H18Cl2N3O3(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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:45nClClOOONN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s8;/rC:-.2957,-1.7534,.7816;7.5873,-1.5433,.6366;-2.788,-.0568,1.1471;-3.3192,1.4897,-.4268;2.9706,1.7419,-1.0379;-4.3384,-1.1206,-.9443;-5.3653,-.5725,-1.6608;-6.1233,-1.8951,-.0817;-2.511,.3556,-.1876;-3.6351,.9361,1.7924;-2.9505,-.7353,-1.1832;-3.5163,2.1245,.8476;-1.0215,.6655,-.3751;-3.1599,1.1755,3.2076;.0158,-.1879,.0148;-.652,1.8631,-1.0019;1.3571,.1306,-.1831;.673,2.2087,-1.2128;1.6799,1.3383,-.7974;-4.7903,-1.9141,.0134;-6.4447,-1.0639,-1.1189;4.0293,.9341,-.6253;4.5655,1.1131,.6445;4.5645,.0112,-1.5161;5.6629,.3502,1.0368;5.6623,-.7546,-1.1295;6.1954,-.5749,.1434;-4.661,.5516,1.7829;-2.3301,-1.6219,-1.0805;-2.8821,-.3562,-2.2004;-4.4192,2.7299,.7866;-2.6549,2.7538,1.0977;-3.7906,1.9301,3.6871;-2.1251,1.5274,3.2096;-3.2209,.2564,3.7952;-1.4331,2.5381,-1.3261;2.1296,-.5549,.1365;.9393,3.1414,-1.6947;-4.1959,-2.4597,.7266;-7.4543,-.8579,-1.4341;4.1283,1.842,1.3163;4.1266,-.1041,-2.5003;6.0955,.4786,2.0208;6.0942,-1.4764,-1.8111;-6.7692,-2.4096,.5099; 0.4118497 0.0642350 0.0625334 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= 718 RedAO= T EigKep= 1.07D-06 NBF= 718 NBsUse= 715 1.00D-06 EigRej= 5.11D-07 NBFU= 715 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= 720 720 720 720 720 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2045.41725339143 -2045.41725339124 0.000000000196 -2045.41725339 2 2.038548710711e+03 -1.021479878368e+04 3.416420250445e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414453558 LenY= 1413897788 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. 14006 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= 720000000 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= 6.41D-14 1.00D-09 XBig12= 3.14D+02 5.78D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 6.41D-14 1.00D-09 XBig12= 4.43D+01 9.92D-01. 135 vectors produced by pass 2 Test12= 6.41D-14 1.00D-09 XBig12= 3.47D-01 5.13D-02. 135 vectors produced by pass 3 Test12= 6.41D-14 1.00D-09 XBig12= 1.31D-03 3.42D-03. 135 vectors produced by pass 4 Test12= 6.41D-14 1.00D-09 XBig12= 3.80D-06 2.03D-04. 128 vectors produced by pass 5 Test12= 6.41D-14 1.00D-09 XBig12= 8.72D-09 9.89D-06. 60 vectors produced by pass 6 Test12= 6.41D-14 1.00D-09 XBig12= 1.41D-11 3.18D-07. 3 vectors produced by pass 7 Test12= 6.41D-14 1.00D-09 XBig12= 1.91D-14 9.42D-09. InvSVY: IOpt=1 It= 1 EMax= 5.70D-15 Solved reduced A of dimension 866 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 359.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 440.868 -27.113 330.477 10.386 -26.623 306.347 457.440 -32.651 391.481 12.717 -40.797 361.049 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT131424.500S Wed Nov 6 10:22:48 2024 -101.56916 -101.56456 -19.18452 -19.16238 -19.15480 -14.46589 -14.44134 -14.40071 -10.31987 -10.31780 -10.29446 -10.26440 -10.26155 -10.25325 -10.25045 -10.24979 -10.24244 -10.23379 -10.20990 -10.20064 -10.20061 -10.19947 -10.19931 -10.19741 -10.19739 -10.19118 -10.17044 -9.48409 -9.47911 -7.24861 -7.24360 -7.23906 -7.23843 -7.23402 -7.23367 -1.16032 -1.12239 -1.10314 -1.02362 -1.00301 -0.92037 -0.91317 -0.90595 -0.86152 -0.84913 -0.83588 -0.78532 -0.78182 -0.77757 -0.76388 -0.74284 -0.71605 -0.70982 -0.68526 -0.66578 -0.64414 -0.64401 -0.63283 -0.62925 -0.61091 -0.59897 -0.56984 -0.56197 -0.55520 -0.53874 -0.53074 -0.52173 -0.51156 -0.50768 -0.50560 -0.50349 -0.49509 -0.47252 -0.46841 -0.45479 -0.45448 -0.44983 -0.44782 -0.44384 -0.43468 -0.43087 -0.42923 -0.42367 -0.40712 -0.40248 -0.39752 -0.39495 -0.38653 -0.37821 -0.37593 -0.37337 -0.37210 -0.36887 -0.35548 -0.34295 -0.34009 -0.33380 -0.32874 -0.32824 -0.30476 -0.29285 -0.28357 -0.27249 -0.25982 -0.25248 -0.06439 -0.04675 -0.03766 -0.03471 -0.03223 -0.02993 -0.01219 -0.00475 -0.00405 0.00271 0.00795 0.01034 0.01765 0.02038 0.02235 0.02602 0.02911 0.03105 0.03527 0.03660 0.04102 0.04638 0.04794 0.04999 0.05236 0.05621 0.06145 0.06374 0.06695 0.06972 0.07226 0.07395 0.08036 0.08162 0.08491 0.08689 0.08952 0.09107 0.09728 0.10098 0.10217 0.10408 0.10603 0.10616 0.11216 0.11274 0.11508 0.11787 0.11980 0.12236 0.12758 0.12854 0.13216 0.13440 0.13575 0.13754 0.14057 0.14253 0.14481 0.14598 0.14851 0.15371 0.15577 0.16015 0.16292 0.16609 0.16795 0.16936 0.17191 0.17544 0.17719 0.18136 0.18278 0.18532 0.18637 0.18926 0.19068 0.19218 0.19404 0.19560 0.19773 0.19905 0.20129 0.20474 0.20557 0.20770 0.21008 0.21186 0.21322 0.21686 0.22056 0.22276 0.22415 0.22645 0.23132 0.23434 0.23500 0.23601 0.23944 0.24294 0.24339 0.24434 0.25287 0.25332 0.25413 0.25788 0.26412 0.26556 0.26669 0.27033 0.27260 0.27568 0.27712 0.28057 0.28196 0.28645 0.28813 0.29150 0.29216 0.29423 0.29714 0.30208 0.30479 0.30884 0.30977 0.31137 0.31792 0.32041 0.32617 0.32776 0.33176 0.33401 0.33936 0.34073 0.34198 0.34915 0.35831 0.36008 0.36283 0.36869 0.37242 0.37935 0.38060 0.38492 0.38767 0.39754 0.40272 0.40784 0.41197 0.41428 0.43108 0.43603 0.44056 0.44372 0.44815 0.45078 0.45206 0.45979 0.46276 0.46467 0.47131 0.48076 0.48171 0.48750 0.49402 0.49931 0.50309 0.51361 0.52127 0.52998 0.53280 0.53923 0.54351 0.54710 0.55357 0.56302 0.56630 0.57328 0.57585 0.57872 0.58221 0.58498 0.58940 0.59213 0.59861 0.60200 0.60534 0.61172 0.61467 0.61880 0.62305 0.63009 0.63840 0.64108 0.64469 0.65183 0.65321 0.65852 0.66721 0.66859 0.67233 0.67774 0.68516 0.68632 0.68950 0.69304 0.69704 0.69789 0.70197 0.70882 0.71249 0.71561 0.72000 0.72496 0.72783 0.73360 0.74007 0.74677 0.74836 0.74899 0.75147 0.75719 0.77460 0.77709 0.78034 0.78754 0.79448 0.79573 0.80455 0.81051 0.82337 0.83293 0.83417 0.84210 0.84821 0.85032 0.85230 0.85716 0.85925 0.86256 0.86485 0.87040 0.87270 0.87622 0.87935 0.88767 0.89142 0.90154 0.90668 0.90955 0.91203 0.93221 0.93385 0.93690 0.94101 0.94911 0.95176 0.95963 0.96566 0.96937 0.97676 0.98329 0.99109 0.99537 0.99718 0.99965 1.00694 1.01171 1.01877 1.02937 1.04137 1.04861 1.05122 1.06062 1.06567 1.07451 1.08893 1.09381 1.09647 1.10453 1.11205 1.12099 1.12392 1.14166 1.14360 1.15055 1.16028 1.16941 1.17839 1.19511 1.20276 1.21289 1.23342 1.23706 1.24861 1.25480 1.26823 1.27691 1.28296 1.28954 1.29475 1.30468 1.30742 1.31631 1.32339 1.33996 1.34770 1.36908 1.37423 1.38434 1.39668 1.40919 1.43985 1.45267 1.45791 1.46751 1.47127 1.47795 1.48375 1.49472 1.50026 1.50414 1.51679 1.52517 1.53236 1.53462 1.54111 1.54968 1.55346 1.56511 1.57417 1.57967 1.58371 1.59339 1.59670 1.60358 1.60899 1.61068 1.61562 1.61914 1.62430 1.62953 1.63740 1.64834 1.64893 1.65850 1.67009 1.67729 1.68031 1.68849 1.69193 1.70037 1.70246 1.72099 1.72188 1.72582 1.73480 1.74177 1.74395 1.75079 1.75831 1.76277 1.77092 1.78249 1.79139 1.79910 1.81442 1.81863 1.83880 1.84482 1.85757 1.87198 1.88497 1.88797 1.89501 1.89658 1.89962 1.90768 1.91987 1.92872 1.93372 1.93901 1.94626 1.95153 1.95739 1.96618 1.96955 1.98747 1.99650 2.00207 2.00960 2.02363 2.02775 2.03590 2.05422 2.06013 2.06944 2.07007 2.08006 2.08527 2.08969 2.10098 2.12010 2.12290 2.15010 2.16971 2.17923 2.18838 2.19748 2.20451 2.21771 2.22022 2.22926 2.23901 2.24705 2.26039 2.26883 2.28043 2.28765 2.30493 2.31242 2.31713 2.33114 2.34672 2.35344 2.36683 2.37304 2.39340 2.39632 2.40683 2.42794 2.42903 2.44646 2.47081 2.47600 2.48376 2.49147 2.51343 2.52072 2.52432 2.52994 2.54571 2.55708 2.56984 2.57792 2.58847 2.59446 2.60978 2.62172 2.63103 2.63533 2.64557 2.64961 2.65814 2.66861 2.67738 2.68047 2.68192 2.69060 2.70087 2.71478 2.71917 2.72104 2.73259 2.74235 2.75121 2.76140 2.76623 2.77315 2.77537 2.77948 2.79241 2.80274 2.80491 2.81615 2.82079 2.82164 2.82867 2.84647 2.85609 2.86132 2.86785 2.87550 2.87843 2.88537 2.89872 2.90184 2.91776 2.92364 2.93252 2.93705 2.94861 2.97712 2.98722 2.99583 3.02576 3.03801 3.04812 3.06869 3.08147 3.08829 3.10458 3.11212 3.12401 3.13437 3.14013 3.16624 3.17991 3.18960 3.20465 3.21379 3.22180 3.24702 3.29439 3.31115 3.33355 3.34772 3.38432 3.39506 3.41862 3.43013 3.44363 3.45768 3.46564 3.48843 3.52174 3.52855 3.55559 3.61555 3.62846 3.64468 3.66679 3.67277 3.73813 3.77587 3.79876 3.80706 3.81114 3.81582 3.83023 3.83122 3.84322 3.87746 3.95244 3.96919 3.98456 4.05289 4.08596 4.09529 4.11631 4.12376 4.14036 4.15123 4.16544 4.18693 4.23428 4.25592 4.33077 4.34859 4.52879 4.74012 4.82170 4.84450 4.87922 5.00412 5.13556 5.20205 5.24944 5.41972 5.43193 5.44126 5.50968 5.54247 5.75681 5.88220 9.77108 9.83464 23.53909 23.55391 23.73870 23.82251 23.86077 23.87924 23.89243 23.89693 23.90139 23.91503 23.95033 23.95519 23.97057 24.03163 24.03554 24.07737 24.08088 24.16499 24.16770 25.82706 25.94067 26.11575 26.39625 26.59437 26.76204 35.45053 35.49755 35.61710 49.96329 49.97446 49.99451 215.76253 215.84065 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 Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.433363 0.325791 0.088418 0.002953 -0.015067 0.265652 -0.085540 -0.171312 -0.336763 0.154424 -0.956290 -0.159578 0.670500 -0.678162 -0.045922 -0.138473 0.328979 -0.496276 -1.207995 0.085679 0.081725 -0.362792 -0.070260 -0.125381 -0.575628 -0.559005 0.792242 0.188863 0.257744 0.238612 0.204654 0.195457 0.172136 0.170486 0.168769 0.176237 0.207359 0.165788 0.258009 0.220419 0.172558 0.172715 0.187755 0.187690 0.409468 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 23 24 25 26 27 Cl Cl O O O N N N C C C C C C C C C C C C C C C C C C C 0.433363 0.325791 0.088418 0.002953 -0.015067 0.265652 -0.085540 0.238156 -0.336763 0.343287 -0.459934 0.240534 0.670500 -0.166770 -0.045922 0.037764 0.536338 -0.330487 -1.207995 0.343687 0.302143 -0.362792 0.102299 0.047334 -0.387873 -0.371316 0.792242 1.00000 -9.87977432e+00 -1.93358469e+00 4.29493046e-01 4.40867734e+02 -2.71127371e+01 3.30476843e+02 1.03860790e+01 -2.66225870e+01 3.06347454e+02 -7.6211 0.0014 0.0018 0.0020 4.0474 8.0303 19.0359 28.5150 32.0716 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 15.0100 28.3471 31.9881 37.4828 42.8054 54.3068 63.5373 85.8457 98.0241 120.8548 142.3412 147.0026 176.7228 185.0671 207.0296 238.5639 245.0977 267.3183 273.9623 292.3305 325.0485 344.5526 359.7169 383.0982 398.7832 417.3074 426.9144 433.0381 452.7101 463.1221 473.0271 508.5118 531.8897 592.3613 615.0316 622.8745 626.8987 642.3295 653.4774 658.2472 690.6016 695.3832 705.3855 724.1887 736.0579 749.9865 809.9664 826.5348 827.3677 839.1315 853.9155 868.8687 875.1495 876.3819 891.5188 899.4817 913.5307 927.7833 962.8879 966.3840 973.0617 982.6262 983.1579 988.6521 1007.1331 1027.3681 1031.6409 1059.9019 1070.1338 1087.0985 1088.5676 1118.4361 1124.5139 1132.9553 1144.0588 1159.4644 1165.7753 1178.9045 1183.3714 1208.7905 1214.5360 1232.4306 1244.7644 1253.2540 1256.9076 1290.2108 1313.7719 1316.1870 1320.6204 1328.3627 1351.5394 1374.2589 1384.7778 1402.5737 1405.2571 1418.7975 1423.8452 1426.2117 1453.1745 1463.8874 1472.7876 1485.2376 1503.0460 1504.2176 1511.6523 1575.9538 1586.0166 1600.3961 1619.0980 1622.8379 1637.9445 3023.8958 3031.9128 3035.6410 3100.9721 3109.1272 3120.1710 3135.2511 3181.5369 3192.6534 3193.9176 3194.3807 3206.2705 3207.4696 3209.4216 3215.3562 3288.8482 3294.8482 3579.1315 7.5808 10.4886 5.6754 5.0249 4.0848 5.8994 5.1576 4.0129 5.4984 7.9357 4.3017 5.3636 5.3852 6.0813 4.3486 1.3802 3.9952 5.4264 7.4836 5.3459 7.0571 5.5584 4.2213 4.2340 2.2693 9.3241 3.0547 5.3548 6.1976 3.0887 2.9669 4.8297 3.5146 4.2649 3.0538 2.9551 5.3435 7.1604 4.4218 5.2836 4.3804 1.2157 7.8230 4.7629 3.4672 4.4190 6.1942 1.2461 4.0176 1.5338 2.4175 2.2973 1.5251 1.4505 2.7803 1.4601 5.1959 2.2193 1.5307 1.4099 3.6493 1.3720 2.4284 1.9402 4.9509 3.6510 6.5913 2.5321 2.5682 2.6087 2.9598 2.0827 1.2993 1.3805 2.3652 1.3621 1.9884 2.6165 1.2552 2.6099 2.5588 4.1394 3.8683 1.6361 1.2814 1.5117 8.1416 1.3296 6.9547 1.9401 1.5058 1.1840 1.3223 1.8323 1.4259 1.5328 3.1644 3.0078 2.3000 1.3763 1.0646 1.0476 1.3259 1.8293 2.3982 4.1118 4.2432 7.6274 6.1029 7.3250 6.5852 1.0805 1.0391 1.0681 1.1020 1.1039 1.0596 1.1008 1.1104 1.0902 1.0900 1.0899 1.0958 1.0965 1.0942 1.0921 1.1033 1.1082 1.0861 0.0010 0.0050 0.0034 0.0042 0.0044 0.0103 0.0123 0.0174 0.0311 0.0683 0.0514 0.0683 0.0991 0.1227 0.1098 0.0463 0.1414 0.2285 0.3309 0.2692 0.4393 0.3888 0.3218 0.3661 0.2126 0.9567 0.3280 0.5916 0.7484 0.3903 0.3911 0.7358 0.5858 0.8817 0.6806 0.6755 1.2373 1.7406 1.1125 1.3488 1.2309 0.3463 2.2934 1.4717 1.1068 1.4645 2.3942 0.5016 1.6204 0.6363 1.0386 1.0218 0.6882 0.6564 1.3020 0.6960 2.5548 1.1255 0.8362 0.7758 2.0358 0.7805 1.3830 1.1173 2.9588 2.2705 4.1331 1.6760 1.7329 1.8164 2.0664 1.5350 0.9680 1.0441 1.8240 1.0788 1.5922 2.1426 1.0356 2.2468 2.2239 3.7044 3.5314 1.5141 1.1927 1.4827 8.2794 1.3571 7.1463 2.0170 1.6206 1.3174 1.4940 2.1237 1.6590 1.8180 3.7797 3.6047 2.8617 1.7378 1.3606 1.3615 1.7648 2.4387 3.2287 6.0169 6.2886 11.5102 9.4261 11.3661 10.4091 5.8212 5.6277 5.7992 6.2433 6.2874 6.0776 6.3756 6.6219 6.5471 6.5513 6.5523 6.6372 6.6464 6.6404 6.6524 7.0311 7.0881 8.1975 0.8145 2.7265 1.8495 0.8144 2.6770 3.0370 7.3659 8.4467 21.4304 2.2526 9.4039 0.8977 0.4810 0.1164 4.7118 0.4108 1.5243 2.8422 0.3732 12.0015 0.6197 13.2932 4.1567 6.4129 5.8641 3.4231 0.3273 6.9054 8.6086 7.9774 1.9358 57.4285 16.0082 8.0531 15.2268 85.0267 48.7057 0.2201 43.5968 23.5484 9.5647 67.5929 27.3698 0.4622 8.6138 17.0342 6.4293 0.1977 0.8958 33.1604 50.7032 74.6913 43.6677 3.0604 75.1977 10.4465 122.6871 30.2313 5.8935 3.3441 2.2417 1.4906 66.8232 42.5077 37.2375 82.4257 158.9979 154.8946 26.9388 61.4539 90.0892 29.5566 19.3502 22.8735 73.8814 7.5955 7.0101 172.0020 4.5918 38.2241 26.8916 434.5958 442.6053 7.7758 3.6727 30.3000 4.2980 2.5930 75.6881 21.3741 27.6397 8.7849 23.0023 7.4707 7.1316 15.8508 22.7137 2.8493 66.3988 26.8974 11.4359 6.6687 96.0562 253.6136 167.3814 30.2235 83.8164 71.2811 91.0543 2.5260 177.3383 30.6410 15.2334 75.0502 26.1472 37.3378 1.7164 26.5259 2.4232 3.2315 0.0357 0.7299 0.0637 0.1292 2.0600 3.6479 53.1139 32.7125 373.0979 -0.00 -0.08 -0.17 -0.01 0.09 0.18 0.05 -0.02 -0.01 0.02 0.02 0.04 -0.00 -0.07 -0.15 -0.05 0.05 0.04 -0.08 0.09 0.11 -0.02 0.05 0.10 0.00 -0.00 -0.01 0.07 -0.03 0.03 -0.06 0.03 -0.02 0.06 -0.01 0.06 0.00 -0.02 -0.06 0.10 -0.08 0.03 0.00 -0.06 -0.12 0.00 -0.01 -0.03 -0.00 -0.07 -0.15 0.00 -0.02 -0.05 0.00 -0.05 -0.11 -0.02 0.02 0.03 -0.06 0.10 0.15 0.00 -0.03 -0.07 -0.14 -0.06 -0.00 0.14 0.05 -0.06 -0.14 -0.03 0.08 0.14 0.09 0.02 -0.00 0.05 0.08 0.06 -0.02 0.04 -0.07 0.02 -0.07 -0.10 0.05 -0.01 0.07 0.01 0.11 0.08 -0.03 0.06 0.12 -0.08 0.06 0.10 -0.09 0.02 0.10 -0.09 0.01 0.00 0.02 0.02 -0.00 -0.10 -0.20 0.00 -0.01 -0.03 0.01 -0.02 -0.02 -0.07 0.13 0.21 -0.25 -0.12 -0.01 0.25 0.08 -0.11 -0.26 -0.06 0.13 0.25 0.15 0.02 -0.01 0.04 0.12 -0.08 -0.05 0.08 0.28 0.22 -0.06 -0.07 -0.02 0.02 0.00 0.01 0.03 -0.01 -0.16 -0.02 -0.07 0.07 -0.03 -0.03 0.14 -0.03 -0.13 0.12 -0.10 -0.03 -0.01 0.03 -0.08 -0.02 0.00 -0.05 0.01 0.01 -0.01 -0.00 0.03 -0.02 -0.06 0.04 -0.13 -0.06 0.03 -0.04 -0.07 0.06 0.00 -0.08 0.01 -0.03 -0.11 0.05 0.01 -0.12 -0.00 -0.01 -0.13 0.01 -0.13 0.05 -0.07 -0.07 0.18 -0.07 0.01 -0.12 0.00 0.06 -0.02 -0.03 0.02 -0.15 0.03 0.13 0.07 -0.04 0.09 -0.06 0.02 0.15 0.06 -0.02 -0.09 0.01 -0.05 -0.09 -0.02 0.02 -0.01 0.01 0.01 0.02 0.03 0.02 0.01 -0.04 0.07 -0.14 -0.06 0.02 -0.13 -0.08 0.08 -0.18 -0.07 0.00 0.02 -0.07 0.00 -0.05 -0.12 0.06 0.03 -0.14 -0.02 -0.17 -0.01 -0.08 -0.05 0.24 -0.08 0.05 -0.01 -0.05 -0.02 -0.23 0.06 0.18 0.16 -0.08 0.10 -0.07 0.04 -0.17 0.13 -0.13 -0.04 -0.05 -0.05 0.09 0.01 -0.11 -0.02 0.04 -0.03 -0.01 -0.03 -0.10 0.01 0.03 0.17 -0.04 -0.04 0.04 -0.04 -0.06 0.02 -0.03 0.03 0.11 -0.02 -0.02 -0.05 0.00 0.08 -0.07 -0.04 -0.06 -0.00 -0.01 0.03 -0.14 -0.01 -0.03 -0.05 0.03 0.16 -0.09 -0.02 -0.03 -0.02 0.00 -0.02 -0.01 -0.02 -0.02 0.04 0.01 -0.00 0.06 0.00 -0.00 0.09 -0.03 0.02 0.08 -0.04 -0.03 0.07 0.01 0.01 0.12 -0.04 -0.14 0.16 0.07 0.14 0.02 -0.02 -0.14 0.09 0.09 0.14 -0.05 0.05 -0.00 -0.01 -0.00 0.09 -0.03 -0.04 -0.06 0.02 -0.05 -0.10 -0.02 -0.01 0.03 -0.16 -0.01 0.05 -0.17 0.04 0.19 -0.12 0.03 0.15 -0.13 0.03 0.19 -0.04 0.01 -0.02 -0.03 -0.02 -0.02 0.05 0.02 0.01 0.09 -0.02 0.05 0.10 -0.04 -0.03 0.07 -0.08 -0.24 0.24 0.10 0.25 -0.01 -0.05 -0.25 0.12 0.14 0.24 -0.13 -0.02 0.06 0.15 0.01 0.06 0.12 -0.00 -0.01 -0.00 -0.02 0.03 0.05 -0.00 0.02 0.04 0.00 -0.06 -0.11 0.04 0.00 -0.00 0.06 -0.03 -0.05 0.02 -0.04 -0.08 0.01 0.03 0.06 -0.07 0.01 0.02 0.04 0.02 0.05 -0.05 0.02 0.03 0.01 0.03 0.07 -0.14 0.01 0.04 0.01 0.03 0.06 0.00 0.02 0.04 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.04 0.02 -0.00 -0.02 0.05 -0.05 -0.10 0.00 -0.04 -0.08 -0.13 -0.15 -0.01 0.14 0.09 -0.13 -0.14 -0.15 0.02 0.15 0.11 -0.11 0.00 -0.02 -0.04 -0.06 -0.01 -0.03 0.05 0.03 0.07 0.07 0.02 0.05 -0.05 0.01 0.00 -0.06 0.02 0.06 -0.18 -0.00 0.02 -0.15 0.04 0.10 -0.15 0.01 0.04 0.00 0.02 0.05 0.00 -0.01 -0.02 0.00 -0.02 -0.03 -0.00 0.02 0.01 0.06 -0.08 -0.15 -0.24 -0.25 0.03 0.25 0.18 -0.19 -0.25 -0.24 0.08 0.25 0.21 -0.15 0.01 -0.05 -0.11 0.02 -0.01 0.06 -0.02 0.02 0.00 -0.02 -0.06 0.02 -0.02 -0.05 0.03 -0.03 0.01 -0.00 -0.02 -0.01 -0.03 0.03 -0.05 -0.13 -0.09 0.08 -0.08 -0.01 -0.05 0.02 0.13 0.02 0.08 -0.01 -0.05 0.02 0.07 -0.01 0.03 -0.02 -0.03 0.01 0.32 0.05 0.02 -0.01 -0.01 0.03 -0.03 -0.04 -0.01 -0.01 -0.00 0.02 -0.04 -0.03 -0.02 -0.03 -0.01 0.00 -0.09 0.07 0.00 -0.01 0.01 -0.16 -0.02 0.02 -0.00 -0.04 0.00 0.01 -0.00 0.04 -0.01 -0.04 0.00 0.01 -0.00 0.04 -0.01 -0.02 0.02 -0.00 0.11 0.07 0.23 -0.03 -0.06 0.06 0.04 -0.07 0.02 0.07 -0.01 0.08 0.09 -0.01 -0.05 0.43 0.11 0.06 0.34 -0.02 -0.13 0.34 0.08 0.06 -0.04 -0.06 -0.03 -0.00 0.01 0.03 -0.05 -0.04 -0.04 -0.15 0.12 0.08 0.01 0.00 -0.24 -0.06 -0.01 0.01 0.01 0.05 -0.02 -0.05 -0.01 0.02 0.01 0.06 -0.02 -0.13 0.13 -0.09 0.11 0.01 0.10 -0.07 -0.04 -0.01 0.04 -0.07 -0.01 0.03 -0.10 -0.05 0.00 0.08 0.03 -0.02 -0.02 0.00 0.03 0.15 0.08 -0.08 0.15 0.02 0.03 -0.10 -0.03 -0.02 -0.09 -0.06 0.02 -0.13 0.02 0.00 -0.09 -0.06 0.03 -0.08 -0.04 -0.11 -0.08 -0.03 0.06 -0.02 0.02 -0.01 -0.10 -0.10 0.05 0.03 0.04 -0.02 -0.05 -0.09 0.01 0.02 -0.01 -0.08 -0.03 -0.03 -0.02 0.26 0.09 0.01 0.08 0.01 0.00 0.04 0.02 0.02 0.11 -0.02 -0.02 0.01 0.01 -0.00 0.08 -0.03 -0.02 0.02 -0.01 -0.02 -0.11 -0.12 -0.04 -0.16 0.10 0.07 -0.19 -0.01 0.00 -0.09 -0.09 -0.00 -0.09 -0.04 -0.17 -0.11 -0.07 -0.12 -0.05 0.03 -0.12 -0.09 -0.04 -0.03 -0.15 -0.16 0.07 0.08 0.09 -0.05 -0.07 -0.14 -0.13 -0.15 -0.09 -0.00 0.41 0.14 0.00 0.02 0.04 0.03 0.15 -0.03 -0.03 -0.03 0.02 -0.00 0.10 -0.05 -0.12 0.19 0.01 -0.07 0.10 0.13 0.03 0.00 -0.02 -0.03 -0.04 -0.10 -0.01 0.06 0.00 -0.00 -0.01 0.04 -0.01 0.02 -0.07 -0.09 0.08 0.09 0.09 -0.13 0.00 -0.03 0.04 -0.07 0.06 -0.02 -0.01 -0.04 0.09 -0.12 0.06 0.01 0.04 -0.02 0.02 -0.06 0.16 -0.11 -0.03 -0.04 0.05 0.04 -0.01 -0.03 -0.14 -0.03 0.04 0.07 0.00 -0.04 -0.12 -0.01 -0.01 -0.00 0.09 -0.10 -0.12 -0.03 -0.02 0.13 -0.01 -0.02 0.04 -0.03 -0.06 0.05 0.00 0.01 0.02 -0.02 -0.05 0.04 0.01 0.01 0.00 0.00 -0.02 0.01 0.04 0.02 0.04 0.00 0.11 -0.22 -0.11 0.16 -0.10 0.08 0.05 0.10 0.09 -0.03 0.03 0.24 -0.10 0.05 0.18 -0.17 -0.08 0.15 -0.14 -0.06 0.00 -0.05 -0.22 -0.04 0.06 0.15 0.02 -0.08 -0.18 0.17 -0.16 -0.23 -0.06 -0.01 0.24 -0.04 -0.08 0.07 0.01 0.03 0.01 -0.03 -0.08 0.04 0.03 0.04 -0.02 0.15 -0.21 0.00 0.00 0.03 0.01 0.01 -0.02 -0.01 0.04 -0.01 -0.03 0.03 0.05 0.03 0.02 0.03 0.04 -0.04 0.04 0.02 -0.05 -0.16 -0.12 -0.02 0.10 0.10 0.00 0.02 -0.03 -0.00 -0.05 -0.01 -0.05 0.05 -0.03 0.08 0.00 0.07 0.01 -0.01 -0.06 -0.11 -0.18 0.04 0.01 0.01 -0.02 0.01 -0.04 -0.12 0.01 0.02 0.01 0.01 -0.04 -0.11 0.01 0.00 -0.02 -0.02 0.19 0.15 -0.04 -0.12 -0.06 0.02 0.02 0.03 0.02 0.01 0.03 0.01 0.03 0.02 0.02 -0.00 0.02 0.01 0.02 0.01 0.01 0.00 0.01 -0.01 -0.02 -0.12 -0.03 0.05 -0.09 -0.10 0.07 -0.03 0.12 0.07 0.11 0.13 -0.08 0.10 -0.14 -0.23 0.07 -0.10 -0.19 0.16 -0.16 -0.24 -0.05 0.01 -0.05 -0.16 0.01 0.04 0.06 0.02 -0.06 -0.14 -0.01 0.36 0.27 -0.04 -0.23 -0.13 0.03 0.00 0.04 0.01 0.04 0.02 0.02 -0.02 0.02 0.00 0.02 -0.00 -0.01 0.18 0.19 -0.03 0.02 0.03 0.01 0.04 0.00 -0.07 -0.09 -0.08 -0.05 -0.06 -0.05 -0.02 -0.04 -0.05 0.10 -0.05 -0.10 0.08 -0.06 -0.08 0.12 0.22 0.17 -0.01 -0.02 -0.04 -0.03 -0.09 -0.03 0.09 -0.01 -0.10 -0.11 -0.08 -0.04 -0.02 0.04 0.05 0.07 -0.08 -0.07 -0.03 0.02 0.03 -0.02 0.07 0.11 -0.03 0.01 0.01 -0.01 0.06 0.11 -0.02 0.01 0.03 0.13 0.12 0.05 0.09 0.10 0.09 -0.04 -0.05 -0.03 -0.05 -0.04 -0.02 -0.03 -0.06 -0.02 -0.05 -0.03 -0.01 -0.02 -0.04 -0.00 -0.03 -0.02 -0.00 -0.03 -0.10 0.05 0.12 0.02 -0.12 0.08 0.03 -0.09 -0.16 -0.15 -0.05 -0.16 -0.02 -0.04 0.10 -0.08 -0.02 0.07 -0.08 -0.15 0.12 -0.08 -0.06 -0.01 0.09 0.15 -0.03 -0.01 -0.02 -0.01 0.08 0.15 0.15 0.18 0.08 0.08 0.14 0.16 -0.07 -0.04 -0.03 -0.02 -0.07 -0.02 -0.06 -0.01 -0.01 -0.01 -0.05 0.01 0.14 0.35 0.31 0.10 0.04 -0.06 0.09 0.13 -0.08 0.13 0.04 0.05 -0.00 -0.02 0.03 0.00 0.05 0.02 0.05 -0.01 0.04 0.09 0.02 0.02 0.01 0.01 -0.04 0.04 0.01 0.02 0.04 -0.02 0.03 0.06 -0.03 0.07 -0.01 -0.02 0.03 0.01 0.04 -0.05 -0.03 0.01 0.05 0.02 0.05 -0.06 -0.02 0.02 -0.12 0.00 0.08 -0.07 -0.02 0.03 -0.14 -0.02 0.07 -0.08 0.00 -0.02 0.01 0.06 0.04 -0.03 -0.10 -0.07 0.07 -0.16 -0.15 0.11 -0.17 -0.13 0.10 -0.18 -0.18 0.11 -0.19 -0.16 0.10 -0.15 -0.12 0.07 0.06 -0.08 -0.00 0.05 -0.03 0.15 0.09 -0.09 0.05 -0.04 -0.05 0.03 -0.03 0.01 0.02 -0.12 -0.05 0.03 -0.06 0.11 0.09 0.03 0.00 0.04 -0.03 -0.01 -0.14 0.01 0.10 -0.05 -0.03 0.02 -0.18 -0.04 -0.06 0.02 0.08 0.06 -0.07 -0.16 -0.16 0.12 -0.18 -0.12 0.10 -0.18 -0.20 0.11 -0.20 -0.16 0.09 -0.03 0.00 -0.08 -0.03 -0.10 -0.01 -0.06 0.05 -0.03 -0.07 0.01 0.02 0.09 0.04 0.01 -0.06 -0.00 0.02 0.08 -0.02 -0.06 0.07 0.01 -0.02 0.10 0.03 0.01 0.01 -0.01 0.03 0.02 0.11 -0.02 0.06 0.02 -0.02 0.25 0.10 0.00 0.01 -0.06 0.06 -0.08 0.03 0.03 -0.00 -0.07 0.05 -0.01 -0.08 0.01 -0.00 -0.06 0.04 -0.03 -0.08 -0.02 -0.03 -0.06 0.02 0.10 0.00 -0.03 0.08 0.03 0.02 -0.05 0.02 0.01 -0.06 0.02 0.01 -0.07 0.03 -0.00 -0.06 0.02 -0.00 -0.07 0.03 -0.01 -0.07 0.03 -0.01 -0.03 0.25 -0.12 0.09 0.04 -0.06 0.07 0.08 -0.00 0.38 0.29 0.02 0.39 -0.09 -0.01 0.01 0.15 -0.04 -0.02 -0.16 0.13 -0.31 0.04 0.03 -0.03 -0.11 -0.01 0.01 -0.05 0.04 -0.03 -0.10 -0.05 0.12 -0.00 -0.05 0.07 0.05 0.06 -0.07 0.02 0.01 -0.08 0.04 -0.00 -0.06 0.02 -0.00 -0.07 0.03 -0.01 0.11 0.04 0.04 0.14 0.02 0.08 0.01 0.05 0.00 -0.05 -0.03 -0.08 0.07 0.02 -0.07 0.02 0.01 -0.06 -0.10 0.02 0.01 -0.12 -0.01 0.02 -0.08 -0.06 0.00 0.00 -0.03 -0.06 0.02 0.04 -0.09 -0.08 -0.01 -0.05 0.19 0.04 -0.06 0.02 -0.03 -0.00 -0.01 -0.07 -0.06 0.05 -0.01 -0.01 0.02 0.06 0.16 0.04 0.02 -0.03 0.01 0.13 0.22 0.02 0.06 0.04 -0.08 -0.00 0.01 -0.11 -0.06 0.01 -0.01 -0.02 -0.04 -0.05 -0.04 -0.03 -0.03 -0.05 -0.02 -0.07 -0.05 -0.00 -0.04 -0.07 0.01 -0.05 -0.04 0.00 -0.02 0.15 -0.15 -0.11 -0.04 -0.07 -0.12 -0.03 -0.05 0.28 0.18 -0.04 0.28 -0.09 -0.06 0.07 0.01 -0.07 0.04 -0.22 -0.00 -0.18 -0.08 -0.09 0.01 0.09 0.24 0.05 0.01 -0.09 -0.01 0.20 0.34 -0.06 0.01 0.00 -0.11 -0.10 0.01 -0.05 -0.03 -0.04 -0.02 -0.06 -0.02 -0.08 -0.04 0.00 -0.04 -0.08 0.02 -0.06 -0.08 0.00 0.20 -0.12 -0.01 -0.00 0.01 -0.01 -0.09 -0.01 -0.00 0.01 0.05 0.02 -0.00 -0.00 -0.01 -0.04 0.11 -0.07 -0.11 0.03 -0.04 0.06 -0.01 0.02 -0.02 0.03 0.04 -0.08 -0.01 0.03 -0.05 0.14 -0.08 -0.19 -0.00 0.01 0.01 -0.05 0.08 0.02 0.11 -0.03 0.04 -0.02 0.10 0.00 -0.09 -0.01 0.03 0.03 0.10 -0.01 -0.09 -0.08 0.01 -0.01 0.01 0.06 0.10 -0.04 -0.05 -0.05 0.02 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.07 -0.05 0.13 -0.04 0.13 -0.24 -0.09 0.29 -0.03 -0.29 -0.15 -0.06 -0.32 0.14 0.07 0.04 0.15 -0.05 0.01 0.14 -0.14 0.08 0.17 0.07 -0.02 -0.13 -0.06 0.05 0.07 0.13 -0.05 -0.13 -0.19 0.14 0.16 -0.05 -0.08 -0.14 0.06 -0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.03 -0.02 0.01 -0.01 -0.01 0.00 0.12 -0.04 0.06 -0.01 -0.01 -0.15 0.02 0.01 0.05 -0.03 -0.02 -0.01 -0.03 -0.03 -0.02 0.01 -0.03 -0.08 -0.01 -0.05 0.03 0.02 -0.02 0.02 -0.05 -0.00 -0.00 -0.01 -0.02 -0.01 0.01 0.01 -0.02 0.00 -0.06 0.03 0.08 0.00 -0.01 -0.01 0.06 0.05 -0.01 -0.04 -0.00 -0.00 0.16 0.21 -0.01 0.01 -0.05 0.00 0.23 0.38 -0.00 0.02 -0.04 0.01 0.11 0.14 -0.05 -0.04 0.02 -0.01 0.01 0.00 0.01 -0.04 -0.07 -0.01 -0.04 -0.07 0.03 -0.05 -0.06 -0.02 -0.04 -0.04 0.04 -0.04 -0.04 0.02 -0.03 -0.03 -0.01 0.06 -0.04 -0.00 -0.06 0.09 0.02 -0.12 0.01 0.14 0.09 0.01 0.15 -0.08 -0.05 0.05 0.01 -0.01 0.02 -0.14 0.03 -0.11 -0.05 -0.02 -0.01 -0.05 -0.18 -0.00 0.28 0.49 -0.01 -0.08 -0.23 -0.08 -0.07 0.03 0.00 0.05 -0.01 -0.02 -0.04 -0.08 0.05 -0.06 -0.07 -0.04 -0.03 -0.04 0.06 -0.03 -0.04 -0.07 0.01 -0.02 -0.11 -0.04 0.03 -0.06 0.07 -0.01 0.19 0.04 -0.01 0.11 0.01 -0.04 -0.01 -0.01 -0.01 -0.01 0.11 0.07 -0.02 0.05 0.03 0.00 -0.03 -0.03 0.10 0.00 -0.03 0.07 -0.06 -0.05 -0.00 0.03 -0.01 -0.06 -0.04 -0.05 0.08 -0.04 -0.03 0.03 -0.02 -0.05 0.04 -0.05 0.06 0.07 -0.03 0.01 0.05 -0.04 0.13 0.06 -0.02 0.08 0.03 -0.04 0.09 0.00 0.07 0.04 -0.01 -0.04 -0.03 -0.01 0.01 -0.04 -0.05 0.02 -0.03 -0.04 0.01 -0.04 -0.07 0.00 -0.02 -0.06 -0.01 -0.03 -0.08 0.01 -0.02 0.11 -0.17 -0.05 -0.05 -0.01 -0.06 -0.05 0.04 -0.01 -0.15 -0.18 -0.09 -0.17 0.09 0.00 -0.24 -0.31 0.06 -0.10 0.37 -0.04 0.40 -0.10 -0.14 0.07 -0.04 -0.00 0.05 -0.02 0.16 0.10 -0.03 0.09 0.01 0.10 0.05 -0.01 -0.12 -0.08 -0.06 0.02 -0.05 -0.05 0.02 -0.04 -0.08 -0.01 -0.01 -0.05 -0.02 -0.01 0.01 -0.09 -0.07 0.04 -0.02 0.01 0.00 -0.01 0.01 0.01 0.04 0.00 -0.03 0.01 -0.00 -0.02 -0.02 0.01 0.00 -0.04 -0.04 -0.00 -0.02 -0.02 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 0.05 0.01 -0.00 -0.00 -0.01 0.04 0.04 -0.00 -0.03 -0.00 -0.01 0.00 -0.01 0.02 -0.03 -0.00 -0.00 -0.02 0.00 -0.00 -0.03 0.01 0.00 -0.02 0.01 0.01 -0.03 0.01 0.01 0.01 -0.02 -0.02 0.00 0.01 0.01 -0.02 -0.02 0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.02 0.01 -0.01 0.02 0.01 -0.01 0.02 0.01 -0.01 0.01 0.05 -0.00 0.02 0.01 0.01 0.01 -0.01 -0.01 0.07 0.08 0.02 0.08 -0.00 -0.04 -0.35 -0.43 0.23 -0.17 0.49 0.05 0.48 -0.18 -0.19 -0.03 -0.00 -0.00 -0.03 0.01 0.00 -0.02 0.02 0.02 0.01 -0.03 -0.03 -0.00 0.04 0.03 -0.00 -0.02 0.00 -0.01 -0.02 0.00 0.02 0.02 -0.02 0.02 0.02 -0.02 0.00 0.03 0.03 -0.02 0.03 0.01 0.01 0.00 0.04 0.18 -0.02 0.08 -0.05 -0.11 0.05 -0.00 0.01 0.02 -0.04 -0.01 -0.15 -0.10 -0.02 -0.08 0.03 0.03 0.03 0.01 -0.07 0.00 0.09 -0.05 0.05 -0.03 0.02 -0.10 0.07 -0.08 0.04 -0.01 -0.03 -0.07 -0.09 0.19 0.08 -0.00 0.00 -0.02 -0.02 -0.00 -0.02 -0.01 0.03 0.02 -0.02 0.04 0.05 -0.01 0.04 0.04 0.03 0.01 -0.10 -0.06 0.00 0.04 -0.00 -0.01 -0.02 0.01 -0.02 -0.02 -0.00 -0.01 -0.02 0.01 -0.02 -0.03 0.01 -0.01 -0.03 0.01 -0.02 -0.03 0.11 -0.11 0.00 -0.04 -0.00 -0.26 -0.04 0.18 -0.04 0.09 -0.04 0.10 0.12 -0.12 -0.02 -0.16 0.32 -0.21 -0.09 0.18 0.19 -0.22 0.33 0.29 -0.03 -0.01 -0.02 -0.00 0.04 0.04 -0.03 0.06 0.09 0.10 0.03 -0.14 -0.09 -0.00 0.12 0.02 -0.03 -0.02 0.00 -0.01 -0.02 0.01 -0.02 -0.03 0.01 -0.01 -0.04 0.08 0.05 0.11 0.08 -0.04 0.03 -0.03 0.04 0.13 0.10 0.09 -0.03 -0.02 0.07 -0.02 -0.06 -0.01 0.19 0.04 0.02 0.05 0.07 0.02 0.03 0.02 -0.00 -0.02 -0.01 0.07 -0.05 0.02 -0.00 -0.02 0.01 0.01 0.03 -0.06 0.03 0.01 -0.04 -0.00 -0.09 0.02 -0.07 -0.01 -0.07 -0.04 -0.05 -0.04 0.00 -0.07 -0.08 -0.02 -0.00 -0.03 0.03 0.04 -0.08 0.01 0.07 0.02 0.01 0.03 0.05 0.01 -0.02 -0.08 -0.11 0.02 -0.00 -0.11 -0.02 -0.09 -0.05 -0.06 0.08 -0.02 -0.14 0.02 0.02 -0.17 0.07 0.02 -0.18 0.04 -0.06 -0.05 0.03 0.04 0.11 0.01 -0.07 -0.00 -0.10 -0.04 0.03 -0.10 0.09 0.01 0.27 0.19 -0.09 0.14 -0.44 -0.00 -0.33 -0.01 0.05 -0.04 -0.01 -0.09 -0.08 -0.00 0.01 0.00 0.05 0.09 -0.01 0.01 0.05 0.06 0.00 -0.06 0.01 -0.15 0.02 -0.15 -0.04 -0.03 0.14 -0.03 -0.17 0.02 0.06 -0.22 -0.00 -0.02 -0.06 -0.07 0.02 -0.01 0.04 0.11 0.14 -0.18 -0.04 0.01 0.05 0.03 0.04 0.08 0.21 0.15 -0.01 -0.08 -0.04 -0.01 -0.05 -0.02 -0.03 0.02 0.02 -0.02 -0.02 0.05 -0.08 0.03 0.04 -0.01 -0.01 0.01 -0.02 0.02 0.03 0.03 -0.03 0.04 0.01 0.02 0.02 0.07 -0.02 -0.04 0.05 -0.06 -0.01 0.09 -0.03 -0.07 0.04 -0.05 -0.03 0.09 0.02 -0.00 -0.02 -0.05 -0.02 -0.02 0.02 0.02 0.11 0.12 -0.08 0.13 -0.01 -0.08 0.00 0.09 -0.12 -0.02 -0.19 -0.10 -0.11 -0.13 -0.13 -0.10 -0.21 -0.11 -0.10 0.09 0.10 0.02 0.01 -0.01 -0.00 0.02 0.02 -0.02 0.03 -0.03 -0.04 0.02 0.07 -0.09 -0.16 0.15 -0.06 0.22 -0.05 0.26 -0.05 -0.06 0.05 -0.06 -0.03 0.08 -0.05 -0.07 0.01 -0.04 -0.03 -0.03 -0.07 -0.03 -0.02 0.07 0.05 0.21 0.00 -0.04 -0.01 0.17 -0.13 -0.01 -0.28 -0.09 -0.20 -0.15 -0.16 -0.03 0.05 0.05 -0.02 0.04 -0.02 0.03 -0.02 0.05 -0.10 -0.15 0.01 -0.03 -0.17 -0.03 -0.03 0.04 0.06 0.01 0.24 0.12 -0.00 0.15 0.08 0.08 -0.06 -0.05 0.04 -0.09 0.03 -0.01 -0.04 -0.03 0.04 0.01 0.01 0.12 -0.09 -0.07 -0.01 0.03 0.09 -0.03 0.05 -0.04 -0.00 0.03 0.01 -0.07 0.01 0.03 -0.02 0.02 -0.07 -0.08 0.01 -0.07 -0.06 0.03 -0.06 0.07 0.16 0.07 0.03 -0.07 -0.04 -0.05 -0.02 0.03 0.00 -0.05 0.01 -0.04 -0.01 0.01 0.05 -0.02 -0.05 0.01 0.01 -0.04 0.06 -0.00 -0.05 -0.04 0.05 -0.02 -0.08 -0.08 -0.04 0.04 0.04 0.02 0.21 0.05 -0.05 0.22 -0.21 -0.12 -0.21 -0.11 -0.03 -0.11 0.31 -0.05 0.21 0.03 -0.05 -0.10 -0.02 0.04 -0.00 0.03 -0.11 -0.12 -0.00 -0.11 0.11 0.24 0.09 0.03 -0.21 -0.12 0.02 -0.07 0.05 -0.05 -0.01 0.02 0.06 -0.01 -0.05 -0.00 0.03 -0.08 0.10 -0.18 -0.12 -0.01 -0.12 0.06 0.14 -0.05 0.01 0.12 0.13 0.02 -0.17 -0.06 -0.04 -0.06 0.09 -0.07 0.02 0.09 0.02 0.02 0.07 0.02 0.07 -0.01 -0.02 -0.05 0.02 -0.03 0.04 0.08 -0.02 0.01 0.00 0.02 -0.03 0.05 -0.06 -0.07 -0.05 -0.05 0.02 -0.11 0.02 -0.08 -0.05 0.00 -0.10 -0.04 -0.02 -0.08 0.03 0.01 -0.11 0.04 0.05 -0.08 0.05 0.02 0.06 0.07 0.01 0.04 -0.02 -0.02 0.06 0.17 -0.10 0.09 0.12 -0.10 0.11 0.12 -0.04 -0.06 -0.07 0.03 -0.04 -0.07 0.08 -0.07 -0.18 0.11 0.05 0.04 -0.06 -0.03 -0.01 0.10 0.08 -0.05 0.01 -0.03 0.05 -0.01 0.01 0.05 -0.19 0.15 -0.05 0.09 0.09 -0.32 0.09 -0.18 -0.17 -0.10 -0.13 -0.07 -0.03 -0.05 0.05 0.00 -0.15 0.07 0.07 0.09 0.10 0.00 0.03 -0.07 -0.03 0.16 0.17 -0.10 0.21 0.14 -0.09 -0.13 -0.06 0.06 -0.09 -0.09 0.07 0.08 -0.06 -0.05 -0.04 -0.03 0.02 0.10 -0.08 0.03 -0.03 -0.08 -0.06 0.26 0.17 0.04 -0.08 0.06 -0.05 0.03 -0.07 0.07 0.10 -0.04 0.03 -0.04 0.01 -0.01 0.04 -0.00 -0.02 -0.01 -0.10 -0.02 -0.03 0.05 -0.05 0.01 -0.03 0.08 -0.00 -0.08 -0.06 -0.01 0.10 -0.06 0.00 -0.04 -0.03 -0.10 -0.05 -0.04 -0.03 0.09 -0.01 -0.14 0.10 0.03 -0.10 0.12 0.00 -0.04 -0.06 0.06 0.05 0.03 -0.02 -0.07 0.03 -0.04 -0.03 -0.00 -0.04 -0.01 0.00 0.01 -0.01 0.01 -0.02 0.01 0.02 0.04 0.05 -0.01 0.03 -0.01 -0.12 0.01 0.08 0.11 -0.23 -0.22 0.16 -0.02 -0.04 -0.10 0.03 -0.09 0.03 0.29 -0.11 0.10 -0.18 -0.07 0.27 -0.14 0.13 0.20 0.10 -0.16 -0.11 -0.02 0.03 0.15 -0.02 -0.21 0.13 0.06 -0.11 -0.09 0.09 0.07 0.08 -0.07 -0.02 -0.01 -0.02 0.03 -0.05 -0.00 -0.06 0.05 -0.00 -0.00 0.02 0.02 -0.09 0.04 -0.04 -0.05 0.02 -0.01 0.04 -0.04 0.03 0.05 0.08 0.10 0.16 -0.02 -0.03 -0.02 0.06 -0.02 -0.04 0.01 -0.11 -0.11 -0.02 -0.07 0.02 0.01 0.03 0.07 -0.05 0.09 -0.01 0.09 -0.00 0.03 -0.06 0.06 -0.05 0.05 -0.09 0.05 -0.04 0.09 0.04 -0.11 0.01 0.08 -0.00 0.04 -0.05 -0.02 0.07 0.05 0.05 -0.04 -0.08 0.02 -0.06 -0.04 0.06 -0.07 0.02 0.01 -0.09 -0.07 -0.02 0.04 -0.07 -0.01 0.02 -0.05 -0.05 0.02 -0.07 -0.03 0.04 0.02 0.01 -0.03 0.01 0.03 -0.01 0.08 0.05 -0.04 -0.00 0.07 -0.02 -0.08 -0.13 0.18 0.22 -0.10 0.06 -0.15 -0.10 -0.26 -0.19 0.22 -0.06 0.18 -0.11 0.19 0.10 -0.28 0.01 -0.06 -0.22 -0.16 -0.10 -0.07 0.11 0.10 0.09 -0.07 -0.15 0.02 -0.09 0.09 0.02 -0.13 -0.10 -0.04 0.11 -0.06 -0.09 0.06 -0.09 -0.07 0.05 0.01 0.02 -0.03 -0.01 0.04 -0.04 0.07 0.01 0.10 0.00 -0.06 0.02 0.02 0.00 0.03 0.13 0.02 -0.01 -0.03 -0.01 -0.03 -0.02 0.00 -0.01 0.00 -0.08 0.03 0.02 -0.06 0.01 -0.08 0.01 0.00 0.03 0.03 -0.01 0.06 -0.03 -0.06 -0.02 0.09 -0.09 0.03 -0.01 -0.04 0.01 0.12 0.16 -0.00 -0.01 -0.06 -0.02 0.04 0.12 0.01 0.13 0.18 -0.03 -0.00 -0.02 -0.01 -0.05 -0.17 -0.03 -0.06 -0.15 -0.07 -0.07 0.02 -0.02 0.03 -0.00 -0.01 0.05 0.05 0.03 0.01 0.05 -0.03 0.07 0.03 0.03 -0.04 -0.03 -0.04 0.00 -0.04 -0.01 -0.04 -0.04 0.08 -0.07 -0.11 0.09 0.13 -0.40 -0.28 0.30 -0.02 0.04 -0.00 0.02 0.05 -0.02 -0.06 -0.02 0.01 -0.11 -0.00 -0.01 -0.02 -0.03 0.01 -0.03 0.00 0.18 0.31 -0.02 0.02 -0.01 0.01 -0.10 -0.26 -0.13 -0.12 0.04 0.00 0.09 -0.02 0.08 -0.00 0.10 -0.06 0.12 0.04 0.07 -0.07 -0.04 -0.09 0.02 -0.08 -0.11 0.05 -0.00 0.01 -0.03 0.01 0.01 0.01 0.01 0.01 -0.03 -0.05 0.05 0.09 0.01 -0.02 -0.03 0.00 -0.02 0.03 -0.05 -0.07 0.01 -0.04 0.02 -0.00 0.02 0.00 0.05 -0.04 0.01 -0.08 -0.02 0.05 -0.10 0.09 0.03 -0.03 0.07 -0.02 0.06 0.01 -0.01 0.04 -0.04 -0.05 0.02 0.02 0.01 0.07 0.03 -0.05 -0.00 0.01 0.01 -0.00 -0.05 -0.03 -0.03 -0.03 0.02 0.03 -0.04 -0.03 -0.02 0.02 0.00 0.02 0.02 0.03 0.03 0.01 0.01 0.04 0.00 0.01 -0.02 -0.01 -0.02 -0.00 -0.01 -0.03 -0.04 0.00 0.02 -0.10 -0.01 -0.08 -0.14 0.57 0.35 -0.47 -0.03 0.05 0.00 0.12 0.04 -0.08 0.14 -0.06 0.06 -0.14 -0.03 0.13 -0.07 0.05 0.12 0.08 0.02 0.11 0.07 -0.06 0.00 0.03 0.04 -0.02 -0.06 0.07 0.05 -0.07 -0.06 -0.06 0.06 0.06 0.04 0.01 0.02 0.08 -0.01 0.03 -0.02 -0.02 -0.03 0.01 -0.03 0.06 -0.01 0.05 0.10 0.26 -0.13 0.05 0.00 0.01 0.06 0.01 0.06 0.17 0.02 -0.01 -0.18 -0.18 0.04 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.03 -0.06 0.05 0.01 0.01 -0.03 -0.01 0.01 -0.01 -0.00 0.01 -0.05 -0.07 -0.04 0.02 0.01 -0.03 -0.03 -0.07 0.03 -0.02 -0.12 -0.04 0.06 -0.06 -0.16 0.09 -0.10 -0.20 0.09 -0.11 -0.22 0.09 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.03 0.03 0.03 0.07 0.10 -0.02 0.07 0.15 -0.03 0.00 -0.01 -0.02 -0.05 -0.01 -0.00 -0.12 -0.16 0.05 0.02 -0.01 -0.05 -0.00 0.00 -0.16 -0.07 0.14 0.03 -0.07 -0.10 -0.15 -0.10 0.12 0.03 0.05 -0.03 0.03 0.03 -0.07 -0.04 0.00 -0.06 -0.08 -0.07 0.01 0.07 -0.12 -0.20 0.14 -0.00 -0.23 0.11 0.01 0.00 0.00 0.01 0.00 -0.01 0.18 0.18 -0.03 0.16 0.29 -0.09 0.08 0.05 -0.06 -0.05 0.04 -0.06 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.02 -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 0.01 -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 0.01 0.00 -0.01 -0.02 0.01 0.01 0.00 0.00 0.02 0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.03 -0.12 -0.15 0.11 0.12 0.16 -0.04 0.14 0.13 -0.08 -0.14 -0.14 0.05 0.01 -0.00 -0.03 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.03 -0.05 0.01 0.00 -0.02 -0.01 0.03 0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.24 -0.32 0.23 0.23 0.35 -0.12 0.31 0.27 -0.18 -0.31 -0.31 0.12 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.02 -0.04 0.04 0.00 0.01 0.02 0.00 -0.01 -0.02 0.13 0.30 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.02 0.00 0.01 0.02 0.01 0.01 0.01 -0.02 -0.03 0.01 0.01 0.01 0.02 -0.01 -0.01 -0.00 0.06 0.09 0.00 -0.00 -0.04 -0.02 0.02 0.03 -0.00 0.04 0.04 -0.02 -0.03 -0.03 -0.00 -0.04 -0.07 -0.02 -0.02 0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.01 -0.01 -0.10 -0.18 -0.09 -0.09 -0.17 0.11 -0.06 -0.19 -0.03 0.14 0.03 0.03 -0.05 0.13 -0.02 0.05 0.14 0.01 -0.03 -0.05 0.01 0.01 0.00 0.01 0.01 0.01 0.03 0.00 0.00 0.03 -0.03 0.01 0.01 0.00 -0.05 0.00 0.00 -0.07 0.02 0.01 -0.02 0.00 0.04 0.03 -0.03 -0.04 -0.03 0.02 -0.07 -0.12 -0.02 -0.02 -0.02 -0.02 0.01 0.01 -0.27 -0.08 -0.30 0.33 -0.13 -0.28 -0.10 0.33 0.04 0.11 -0.13 0.28 -0.01 0.01 0.02 0.02 0.06 -0.03 0.14 -0.12 0.06 0.00 0.02 -0.06 -0.14 0.02 0.00 -0.06 0.12 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 0.06 -0.05 0.00 -0.03 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.06 0.03 -0.01 -0.01 -0.01 0.02 -0.01 0.05 -0.01 -0.00 0.08 -0.02 0.04 0.10 -0.12 0.07 0.09 -0.15 0.05 0.06 -0.13 0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.07 0.15 -0.08 -0.18 -0.02 -0.03 -0.18 0.02 0.02 -0.10 0.04 -0.06 -0.11 0.07 0.00 0.11 0.14 -0.07 0.01 -0.04 -0.01 -0.00 0.01 0.16 0.06 -0.14 -0.04 0.06 0.09 0.16 0.09 -0.10 0.01 -0.03 0.04 -0.07 -0.02 0.05 -0.02 0.01 0.06 0.05 0.13 0.04 0.05 0.05 -0.16 0.13 0.18 -0.17 0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.30 -0.18 0.07 -0.28 -0.15 0.08 -0.26 -0.01 0.02 -0.26 -0.04 0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.06 0.04 0.05 -0.03 -0.01 0.03 -0.01 -0.02 -0.02 -0.00 -0.01 -0.01 -0.02 -0.02 -0.02 -0.01 0.01 0.01 0.01 0.02 0.05 -0.09 -0.05 -0.06 0.01 0.04 0.04 0.03 -0.02 0.03 0.01 0.06 0.11 0.02 -0.01 -0.15 0.01 0.08 0.17 -0.00 -0.08 -0.16 -0.00 -0.07 -0.13 0.01 0.05 0.10 -0.00 0.03 0.07 -0.01 -0.02 -0.02 -0.02 0.00 0.01 -0.00 0.01 0.01 0.01 0.02 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.01 -0.08 -0.08 -0.12 0.02 0.04 0.01 0.02 0.07 0.05 0.14 0.14 0.05 0.14 -0.19 0.08 0.11 0.02 -0.07 0.02 -0.01 -0.37 0.15 0.02 -0.10 -0.01 -0.22 -0.43 -0.01 -0.22 -0.43 0.01 0.04 0.09 -0.01 -0.03 -0.03 -0.02 0.01 0.02 0.03 0.02 0.01 -0.03 0.00 0.02 -0.00 -0.02 -0.00 -0.00 0.02 -0.02 -0.01 0.02 0.02 0.01 -0.02 -0.00 0.03 -0.02 0.01 -0.05 -0.08 -0.08 0.05 0.01 -0.06 -0.03 -0.02 0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.02 -0.01 -0.00 0.03 0.01 -0.04 0.16 0.04 0.05 0.02 -0.02 -0.04 -0.03 0.01 -0.07 0.02 0.09 0.07 -0.02 0.01 0.17 -0.01 0.07 0.13 0.03 0.01 -0.11 -0.02 -0.06 -0.08 0.04 0.04 0.04 -0.01 -0.01 0.04 -0.02 -0.00 0.01 -0.01 -0.00 0.00 -0.03 0.00 -0.00 -0.01 0.02 -0.02 -0.02 0.02 -0.01 -0.02 0.01 -0.01 -0.01 0.02 -0.01 -0.02 -0.01 0.01 0.15 0.08 0.13 0.01 -0.03 -0.01 0.00 -0.06 -0.05 -0.20 -0.23 -0.07 -0.19 0.26 -0.15 -0.18 -0.03 0.03 -0.03 0.02 0.50 -0.21 -0.02 0.12 0.03 -0.07 -0.29 -0.03 -0.16 -0.28 0.09 0.02 0.03 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.01 0.04 -0.03 -0.01 0.03 -0.01 -0.02 0.03 -0.01 -0.01 0.04 -0.02 -0.02 -0.01 0.00 0.01 -0.06 0.04 0.08 -0.05 0.02 -0.07 -0.02 0.09 0.05 -0.10 0.03 -0.05 -0.07 0.02 -0.00 -0.00 -0.01 -0.02 -0.02 -0.01 -0.02 0.00 0.01 0.07 -0.03 0.08 -0.12 0.03 0.03 0.03 0.03 0.02 0.01 -0.03 -0.03 0.07 0.10 -0.11 0.01 -0.01 -0.01 -0.02 -0.02 -0.13 0.13 0.17 -0.10 -0.02 0.00 0.05 0.15 0.10 -0.06 -0.01 -0.01 0.05 -0.01 -0.01 -0.02 -0.02 0.00 0.01 -0.13 -0.06 0.04 -0.06 0.07 -0.03 -0.06 0.07 -0.03 -0.04 0.07 -0.05 -0.04 0.08 -0.03 -0.12 -0.08 0.03 -0.13 0.05 0.03 0.03 0.01 -0.17 -0.04 0.19 0.08 0.09 0.07 -0.15 0.06 -0.11 0.01 0.12 -0.01 0.15 0.03 -0.06 -0.17 0.09 -0.05 -0.06 0.16 0.21 -0.07 -0.02 0.04 0.13 0.32 0.06 -0.05 -0.02 -0.02 -0.02 -0.03 0.01 0.02 0.05 0.20 -0.11 0.05 0.22 -0.09 0.07 0.23 -0.12 0.06 0.23 -0.13 -0.01 0.01 0.02 0.02 -0.03 0.01 -0.02 0.01 -0.00 -0.01 -0.03 0.08 0.12 -0.03 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.02 -0.04 0.05 -0.03 0.01 0.01 0.00 0.00 0.01 0.01 -0.02 -0.05 -0.07 0.09 -0.04 0.01 -0.01 -0.00 -0.14 0.03 -0.05 -0.01 0.11 -0.06 -0.12 -0.02 0.02 0.03 0.00 -0.00 -0.02 -0.04 0.05 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.15 0.15 -0.08 0.02 -0.01 0.01 0.02 -0.01 0.01 -0.03 -0.07 0.03 -0.03 -0.07 0.03 0.13 0.13 -0.07 -0.03 0.02 0.00 0.00 -0.01 -0.12 -0.03 0.12 0.05 0.00 -0.05 -0.15 -0.03 0.02 0.00 0.05 -0.02 0.07 0.01 -0.04 -0.05 0.03 -0.04 -0.04 0.04 0.16 -0.10 -0.18 -0.07 0.05 0.13 -0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.17 -0.24 0.13 -0.17 -0.24 0.12 -0.25 -0.33 0.17 -0.25 -0.33 0.17 0.00 0.00 0.01 -0.00 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.08 -0.03 -0.06 -0.00 0.02 -0.02 -0.04 -0.05 0.00 0.02 0.02 -0.02 -0.04 -0.02 -0.03 0.04 0.04 0.03 0.05 0.06 0.12 -0.01 -0.07 0.05 0.09 0.08 0.00 0.04 -0.02 0.03 0.06 0.14 -0.01 -0.01 -0.07 0.02 -0.13 -0.24 -0.02 0.01 0.03 0.02 -0.01 -0.00 -0.03 -0.03 -0.07 -0.02 0.14 0.28 -0.02 -0.05 -0.04 -0.03 -0.01 0.00 0.00 0.01 0.00 -0.00 0.01 0.01 0.02 -0.00 0.02 -0.01 -0.01 -0.01 0.01 -0.02 0.00 0.01 -0.00 -0.01 0.10 0.04 -0.10 0.05 0.10 0.13 0.09 0.07 0.08 -0.10 -0.09 0.08 -0.06 0.17 -0.11 -0.12 -0.03 -0.18 -0.03 0.03 0.09 -0.09 -0.01 -0.07 -0.05 -0.12 -0.16 0.04 -0.07 -0.18 -0.05 -0.28 -0.55 -0.03 -0.15 -0.11 -0.02 -0.03 -0.01 0.00 -0.01 0.03 0.00 -0.02 0.03 -0.01 -0.03 -0.01 -0.01 -0.05 0.01 -0.02 -0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.02 -0.10 -0.00 -0.03 -0.02 0.07 0.00 0.01 0.02 -0.01 0.07 0.05 0.01 -0.02 -0.02 0.01 0.15 0.12 0.01 -0.00 0.06 0.09 0.02 -0.06 -0.02 0.08 0.10 -0.00 0.06 -0.01 0.00 -0.03 -0.07 -0.02 -0.01 -0.09 0.00 0.03 0.05 -0.00 -0.01 -0.05 0.01 0.01 0.03 0.01 0.03 0.04 -0.00 -0.07 -0.13 0.01 -0.11 -0.09 0.01 -0.06 -0.05 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 0.07 0.08 -0.11 -0.03 0.07 0.11 0.01 0.09 0.11 -0.12 -0.10 0.04 -0.10 0.23 -0.09 -0.09 -0.03 -0.14 -0.02 0.01 0.04 -0.07 -0.02 -0.11 0.00 0.06 0.08 0.01 0.09 0.19 0.03 0.17 0.33 0.03 -0.41 -0.34 0.02 -0.24 -0.18 0.00 -0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.01 0.00 0.01 -0.17 -0.15 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.10 -0.02 0.02 0.01 -0.12 -0.04 -0.02 0.01 -0.00 0.05 0.05 0.01 0.01 0.02 -0.01 0.14 0.12 0.02 0.03 -0.07 -0.11 -0.04 0.09 -0.00 -0.01 -0.04 0.01 -0.11 -0.02 0.04 0.00 0.02 0.02 0.01 0.13 0.03 -0.02 -0.00 -0.01 0.01 0.02 0.02 -0.01 -0.01 -0.02 0.01 -0.03 -0.03 0.02 0.05 0.00 -0.09 -0.06 0.01 -0.08 -0.07 -0.00 0.01 -0.00 0.01 0.00 -0.01 0.02 0.01 0.01 0.00 -0.02 -0.00 0.00 -0.01 0.01 0.02 0.00 -0.00 -0.08 -0.12 0.16 -0.03 -0.03 -0.03 -0.05 -0.04 -0.06 0.18 0.14 -0.06 0.16 -0.34 0.06 0.10 0.04 0.19 0.03 -0.01 0.01 0.08 0.03 0.17 -0.03 -0.04 -0.01 0.06 -0.01 -0.09 -0.02 -0.05 -0.13 0.01 -0.38 -0.30 0.02 -0.28 -0.23 0.01 -0.02 0.02 0.01 -0.03 0.02 -0.03 -0.05 0.02 -0.03 -0.05 0.02 -0.01 -0.22 -0.20 0.01 -0.01 0.01 0.03 -0.02 0.01 0.05 -0.02 0.08 0.09 0.04 -0.04 0.18 0.13 -0.08 -0.02 0.01 0.01 0.03 0.04 0.01 0.04 0.07 0.05 -0.11 -0.06 0.01 0.02 -0.02 -0.01 -0.10 -0.05 -0.01 0.02 -0.02 -0.03 -0.20 0.00 0.05 0.00 -0.01 -0.00 -0.20 0.05 -0.03 0.04 -0.07 0.07 -0.16 0.05 -0.05 0.07 -0.13 0.03 0.17 0.06 0.07 0.03 -0.02 -0.01 0.04 -0.04 -0.05 0.00 -0.04 0.03 -0.09 -0.00 0.05 -0.06 -0.05 0.01 -0.01 0.08 -0.03 0.02 0.04 -0.06 -0.10 -0.04 0.01 0.02 -0.03 -0.01 -0.09 -0.05 -0.05 -0.10 -0.00 0.01 -0.02 -0.06 -0.05 -0.03 0.03 0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.01 0.17 0.00 -0.07 -0.33 -0.15 -0.08 -0.06 -0.19 -0.17 0.07 -0.12 -0.12 0.04 -0.16 -0.13 -0.01 0.14 -0.05 0.00 0.13 -0.04 0.17 0.25 -0.13 0.18 0.22 -0.15 0.03 -0.12 -0.13 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 -0.05 -0.11 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.02 0.00 -0.00 0.00 -0.01 -0.01 -0.02 0.01 -0.01 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.09 0.23 -0.24 -0.07 -0.24 0.08 -0.24 0.24 -0.07 0.27 -0.24 0.27 0.10 -0.01 0.05 0.10 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.04 -0.02 -0.02 -0.04 -0.01 -0.05 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.18 -0.21 -0.15 -0.18 0.02 -0.26 0.19 0.01 0.28 -0.17 0.25 0.16 0.00 0.00 0.00 -0.00 0.01 -0.00 0.03 -0.02 0.01 0.02 0.01 -0.01 -0.01 -0.02 0.15 0.01 -0.14 0.07 -0.00 -0.07 -0.06 0.01 0.12 0.10 0.01 0.07 0.05 -0.01 -0.08 -0.03 0.00 0.08 -0.03 -0.02 -0.16 -0.15 -0.03 0.11 0.10 0.03 -0.04 0.02 -0.02 0.00 -0.07 0.02 -0.02 0.04 0.06 -0.02 0.06 -0.03 0.04 -0.05 0.03 0.07 -0.07 -0.01 0.07 0.04 0.01 0.03 0.03 0.02 -0.09 -0.08 0.04 -0.03 0.02 0.01 0.09 0.01 0.01 0.05 -0.08 -0.07 0.01 0.04 -0.07 -0.03 -0.03 -0.01 0.10 -0.05 -0.00 0.09 -0.10 -0.04 -0.18 -0.15 -0.05 -0.18 -0.17 -0.12 -0.03 0.06 -0.11 0.24 0.07 -0.01 -0.00 -0.05 -0.02 0.00 -0.08 -0.02 -0.01 -0.10 0.02 -0.09 0.04 0.02 0.03 -0.21 -0.03 0.02 -0.21 0.01 0.01 0.01 0.03 -0.27 -0.23 -0.10 0.05 -0.03 -0.11 0.05 -0.03 -0.16 -0.15 0.10 -0.16 -0.17 0.06 0.00 -0.22 -0.20 0.00 -0.03 0.02 -0.05 0.04 -0.02 0.01 0.00 -0.01 0.02 -0.03 0.11 -0.06 0.16 -0.09 0.01 -0.07 -0.06 -0.01 0.10 0.09 -0.01 0.05 0.04 0.02 -0.05 -0.01 -0.02 0.06 -0.01 0.03 -0.12 -0.13 -0.01 0.07 0.07 0.01 0.11 -0.04 -0.01 0.01 -0.04 0.04 0.08 -0.03 -0.11 0.16 -0.06 0.11 -0.12 0.04 -0.04 -0.09 0.03 -0.01 -0.06 0.07 -0.01 0.03 0.03 -0.01 -0.08 -0.06 -0.06 0.06 -0.03 0.01 -0.13 -0.02 -0.00 -0.05 0.11 0.10 -0.03 -0.06 0.09 0.04 0.06 0.04 -0.13 0.07 -0.02 0.07 -0.06 0.02 -0.13 -0.15 -0.00 -0.11 -0.13 -0.07 -0.02 -0.00 -0.08 0.16 0.07 0.01 0.00 -0.00 -0.01 -0.01 -0.07 -0.00 -0.01 -0.07 -0.06 0.19 -0.12 0.06 -0.20 -0.00 0.15 -0.17 -0.04 -0.02 0.02 0.03 0.00 -0.23 -0.19 0.15 -0.11 0.05 0.14 -0.10 0.05 0.19 0.16 -0.12 0.18 0.20 -0.06 -0.01 -0.18 -0.15 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.02 0.01 -0.03 0.08 -0.02 -0.01 -0.00 -0.06 0.19 0.16 0.06 -0.16 -0.17 0.07 -0.03 -0.04 -0.01 -0.07 -0.05 -0.03 0.05 -0.00 -0.17 -0.12 -0.05 -0.01 0.05 0.06 0.01 -0.01 -0.08 -0.01 0.01 -0.02 0.03 0.06 0.07 -0.02 0.08 0.04 0.04 -0.04 -0.04 -0.00 -0.02 -0.06 -0.01 0.03 0.09 0.06 -0.05 -0.02 0.06 0.13 0.08 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.02 0.05 -0.03 -0.27 -0.19 -0.06 -0.25 -0.18 -0.08 -0.05 -0.01 -0.01 -0.06 0.10 0.06 0.02 0.01 0.02 -0.00 -0.00 -0.05 0.01 -0.01 -0.04 -0.01 0.09 0.04 0.04 -0.15 -0.27 0.05 -0.12 -0.23 0.14 -0.25 -0.24 0.05 0.29 0.23 0.01 -0.01 0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 0.05 -0.07 -0.11 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.03 0.03 0.01 0.04 0.03 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.02 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.06 -0.05 0.01 -0.06 -0.05 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.02 -0.01 -0.03 -0.02 -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 -0.00 -0.00 0.01 0.01 0.00 -0.02 -0.03 0.00 -0.01 -0.02 0.01 -0.05 -0.04 0.01 -0.09 -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 0.75 0.63 0.01 0.07 -0.04 -0.06 0.04 -0.02 -0.00 -0.00 -0.00 -0.02 -0.03 0.05 -0.15 0.07 -0.03 -0.00 0.02 0.02 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.02 0.01 -0.01 -0.00 0.02 -0.00 0.01 -0.02 -0.03 -0.01 0.02 0.02 0.05 -0.11 0.05 -0.01 0.00 -0.02 -0.14 -0.18 0.09 0.34 -0.18 0.08 -0.24 0.05 -0.02 0.20 0.13 -0.07 -0.08 0.02 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.12 0.12 -0.06 0.02 -0.11 -0.11 0.02 0.02 0.16 0.06 -0.08 -0.12 0.06 0.05 0.13 0.13 -0.14 0.07 -0.01 0.03 -0.02 -0.02 -0.04 -0.02 0.00 -0.05 -0.04 -0.03 -0.01 0.00 -0.02 0.05 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 -0.03 0.28 -0.24 0.11 -0.19 0.11 -0.05 0.13 0.14 -0.08 -0.00 -0.04 -0.03 -0.00 0.02 0.01 0.15 -0.20 0.07 0.15 -0.17 0.12 -0.02 0.05 -0.11 -0.01 0.12 0.02 -0.00 0.02 0.02 0.00 0.01 -0.00 0.01 -0.01 0.00 0.01 0.06 -0.07 0.01 -0.06 0.09 0.05 0.01 -0.00 0.04 0.13 0.11 -0.03 -0.10 -0.03 -0.06 -0.02 -0.00 0.10 0.01 -0.04 -0.04 0.05 0.01 0.20 -0.09 -0.19 -0.01 0.04 0.07 -0.00 0.09 0.19 -0.00 0.01 0.01 -0.06 -0.08 -0.13 -0.03 -0.07 -0.07 -0.07 0.04 0.05 -0.03 0.01 0.10 0.01 -0.06 -0.11 -0.04 -0.01 -0.03 -0.05 0.02 0.04 0.08 0.02 -0.01 -0.03 0.00 0.05 -0.03 -0.04 -0.03 0.02 0.05 0.02 0.01 0.01 -0.05 -0.07 -0.01 0.01 -0.03 0.02 -0.02 0.09 -0.16 -0.16 0.11 -0.15 -0.22 -0.01 0.03 -0.03 -0.03 0.05 0.08 0.03 0.02 0.04 -0.00 0.00 -0.04 0.02 0.01 0.00 -0.05 -0.17 -0.24 -0.10 0.18 0.40 -0.08 0.07 0.20 -0.11 -0.26 -0.16 -0.04 0.10 0.06 -0.11 -0.04 0.03 -0.11 -0.04 0.01 0.07 0.04 -0.00 0.07 0.03 -0.04 -0.04 0.04 0.07 0.00 0.01 -0.01 0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.01 0.00 -0.01 -0.07 0.03 0.01 -0.02 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 0.02 0.01 0.00 -0.00 0.00 0.00 0.02 0.04 0.03 -0.00 -0.01 -0.00 0.03 -0.06 -0.09 0.00 0.00 0.00 0.01 -0.00 0.08 -0.00 0.01 0.03 -0.02 -0.01 -0.02 -0.02 0.03 -0.06 -0.04 0.02 0.05 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.19 0.15 -0.08 -0.06 -0.04 0.07 -0.06 -0.08 -0.02 0.08 0.12 -0.01 0.08 0.08 -0.09 -0.18 -0.13 0.06 -0.00 0.00 0.01 0.04 0.05 0.04 0.04 0.05 0.04 0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.05 0.03 0.16 0.03 -0.03 -0.19 -0.03 0.03 -0.07 -0.02 0.03 0.03 -0.01 -0.01 -0.01 -0.39 -0.35 0.20 -0.40 -0.39 0.17 0.11 0.08 -0.02 0.11 0.05 -0.05 -0.00 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.02 0.02 -0.07 0.01 -0.08 0.07 0.05 0.06 -0.04 0.08 0.05 0.02 -0.05 -0.05 0.02 -0.09 -0.01 0.01 0.08 0.03 -0.01 -0.03 0.03 0.01 0.27 0.09 -0.02 -0.00 0.00 0.01 -0.02 -0.11 -0.22 -0.00 0.01 0.01 -0.06 0.06 0.14 -0.02 -0.00 0.07 -0.08 -0.01 -0.05 -0.02 -0.10 -0.06 0.03 0.05 0.11 -0.06 0.01 -0.03 -0.08 -0.02 0.03 -0.03 -0.06 0.03 0.01 0.01 0.01 0.01 0.00 -0.02 -0.03 -0.03 0.03 -0.03 -0.04 0.00 0.03 0.06 -0.03 -0.02 0.02 0.00 0.26 0.09 0.03 0.29 0.10 -0.02 0.01 0.01 -0.09 -0.01 0.00 0.02 0.02 0.01 0.03 -0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.16 0.38 -0.14 -0.22 -0.33 -0.07 -0.07 -0.01 -0.16 -0.10 -0.03 -0.07 0.03 0.01 0.14 0.18 -0.09 0.13 0.17 -0.09 0.03 0.01 0.00 0.02 0.00 -0.01 -0.05 -0.04 0.04 0.01 0.01 -0.01 0.00 -0.01 0.00 -0.10 0.27 -0.26 0.10 -0.22 0.16 0.01 0.06 -0.03 -0.05 -0.08 -0.05 0.01 0.05 -0.02 0.05 0.01 0.00 0.06 0.03 0.01 0.05 -0.00 -0.01 -0.17 0.06 0.17 0.03 -0.13 0.03 0.04 0.02 0.04 0.02 -0.01 -0.03 -0.05 -0.05 0.01 -0.01 0.02 0.01 -0.06 -0.03 0.02 -0.01 0.03 0.03 -0.03 -0.03 -0.02 0.03 -0.03 0.00 0.04 0.01 -0.02 0.02 -0.00 0.00 -0.01 0.00 0.05 -0.01 -0.04 -0.03 0.00 -0.00 0.06 0.00 -0.05 -0.03 -0.01 0.04 -0.02 0.05 -0.03 0.13 -0.14 0.08 0.08 -0.16 0.11 0.19 0.02 -0.17 -0.19 -0.01 -0.08 0.06 -0.16 -0.02 -0.24 -0.01 0.07 0.19 -0.11 0.04 0.04 -0.05 -0.11 -0.18 -0.08 -0.00 0.10 0.01 -0.08 -0.17 0.10 0.23 0.14 0.02 -0.05 -0.01 0.08 0.13 -0.04 0.08 0.11 -0.09 0.13 0.05 -0.00 0.13 0.04 -0.05 0.02 0.00 -0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.05 0.02 0.05 0.05 -0.03 -0.05 -0.05 0.03 0.05 0.05 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.02 -0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 0.30 0.34 -0.18 -0.31 -0.35 0.18 0.31 0.35 -0.18 -0.30 -0.34 0.17 0.00 0.00 -0.00 0.01 0.03 -0.02 0.01 -0.01 0.01 0.04 -0.11 0.06 -0.04 0.05 -0.03 -0.06 0.13 -0.07 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 -0.00 0.03 0.02 -0.02 -0.04 0.01 0.01 -0.04 -0.00 -0.02 -0.01 0.05 -0.02 0.08 -0.01 -0.00 -0.01 0.01 0.03 -0.03 -0.14 0.07 0.03 0.04 -0.01 -0.04 -0.10 0.05 0.00 0.09 -0.04 -0.11 -0.04 0.02 0.01 -0.01 0.00 0.01 0.00 -0.00 0.05 0.02 -0.01 -0.01 0.00 0.13 -0.01 -0.11 -0.08 0.02 -0.01 0.18 0.02 -0.15 -0.10 -0.04 0.11 -0.06 -0.04 0.01 -0.06 -0.06 -0.01 0.05 -0.03 -0.11 -0.06 0.00 0.09 0.01 0.01 0.03 -0.03 0.09 0.02 0.14 0.00 -0.03 -0.10 0.06 -0.01 0.01 -0.06 -0.06 -0.01 0.01 -0.05 0.03 0.11 0.04 -0.08 0.02 0.03 0.02 0.01 -0.00 -0.01 0.19 0.31 -0.06 0.20 0.24 -0.22 0.39 0.16 -0.00 0.38 0.09 -0.13 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 0.05 0.00 -0.00 0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.01 0.03 0.04 -0.01 -0.01 -0.01 -0.05 -0.00 0.00 -0.02 0.02 0.01 0.03 0.07 0.01 -0.01 -0.02 -0.00 -0.02 -0.02 0.00 -0.03 -0.08 -0.00 0.00 0.02 0.00 -0.05 -0.11 -0.01 0.03 0.07 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.03 0.00 0.04 -0.02 -0.07 -0.13 -0.06 0.05 0.03 -0.01 -0.03 0.09 0.01 -0.03 0.02 -0.06 -0.02 -0.09 -0.00 0.01 0.06 -0.05 -0.00 -0.02 0.01 0.24 0.47 -0.00 -0.08 -0.16 0.04 0.35 0.67 0.02 -0.02 -0.02 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.03 0.04 -0.03 0.02 0.01 0.00 0.05 0.03 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.09 0.10 0.06 -0.02 0.07 -0.09 -0.02 0.01 0.00 0.02 0.02 0.02 -0.03 0.01 -0.02 -0.00 -0.01 -0.00 -0.02 -0.07 0.06 0.10 -0.02 -0.01 0.09 -0.11 0.03 -0.00 -0.07 0.08 -0.00 -0.03 -0.05 0.02 -0.01 -0.09 0.00 0.00 0.02 0.01 0.03 0.02 0.01 -0.02 -0.01 0.02 0.05 0.03 -0.01 -0.02 -0.02 -0.00 0.04 0.00 -0.02 -0.01 -0.00 0.01 0.02 -0.01 -0.01 -0.01 0.02 -0.01 -0.02 -0.00 -0.00 -0.01 0.02 -0.00 -0.02 -0.01 0.00 0.02 -0.01 0.06 0.04 0.13 0.10 -0.15 -0.40 -0.05 0.29 0.17 -0.05 -0.12 0.34 0.00 -0.07 0.05 -0.16 -0.07 -0.24 0.00 0.02 0.17 -0.15 -0.03 -0.12 0.00 -0.07 -0.18 0.02 0.03 0.06 0.04 -0.14 -0.33 -0.01 -0.17 -0.15 -0.03 0.03 0.06 0.05 0.06 -0.02 0.04 0.04 -0.03 0.08 0.06 -0.03 0.07 0.05 -0.03 0.02 0.00 0.03 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 0.01 0.04 -0.12 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 -0.01 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 0.01 0.02 0.01 -0.01 -0.03 -0.00 0.00 0.01 0.02 -0.01 -0.02 0.02 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.12 0.12 -0.06 -0.06 -0.07 -0.02 -0.06 -0.02 0.07 -0.09 -0.07 -0.05 -0.08 0.00 0.08 0.08 0.03 -0.02 -0.00 -0.01 -0.02 -0.00 0.02 0.04 0.02 -0.02 -0.01 0.01 0.02 -0.03 0.00 0.01 -0.00 0.02 0.01 0.02 -0.00 0.00 -0.02 0.02 0.01 0.02 -0.05 -0.02 0.01 0.02 0.03 -0.04 -0.06 0.03 -0.01 -0.00 0.02 0.02 0.00 -0.01 -0.01 0.19 0.21 -0.16 0.21 0.26 -0.08 0.26 0.44 -0.27 0.25 0.47 -0.19 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -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 0.02 0.05 -0.00 0.01 0.01 -0.00 -0.08 -0.16 -0.00 -0.01 -0.03 0.00 0.05 0.09 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.42 0.87 -0.00 0.05 0.10 0.00 0.06 0.04 0.00 -0.04 -0.03 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 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 -0.01 0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 -0.00 0.03 0.03 -0.00 -0.01 -0.02 -0.01 0.01 0.01 0.02 -0.02 0.00 0.00 0.00 -0.00 0.03 -0.03 0.00 -0.01 0.01 0.02 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.11 -0.10 -0.01 0.08 0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.10 -0.03 0.04 0.02 -0.01 0.01 0.06 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.04 -0.07 -0.00 -0.02 -0.03 0.01 0.59 0.44 0.02 -0.48 -0.38 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.05 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 0.05 0.16 0.05 -0.05 0.03 -0.04 -0.00 0.00 0.00 0.02 -0.01 0.04 -0.05 0.04 -0.02 -0.01 -0.00 -0.08 0.09 -0.10 0.07 0.02 0.00 -0.02 0.11 -0.14 0.03 -0.15 0.01 -0.02 -0.00 0.00 0.00 0.02 -0.09 0.02 0.02 -0.01 0.02 -0.01 0.01 0.04 0.00 -0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.00 0.02 0.00 -0.02 -0.01 -0.00 0.01 -0.00 0.00 0.16 0.15 -0.03 0.17 0.43 0.18 -0.35 -0.30 -0.06 -0.29 0.03 -0.05 -0.03 -0.02 -0.08 -0.10 -0.02 0.03 -0.07 0.15 -0.17 -0.12 -0.32 0.04 0.01 -0.01 0.05 0.02 -0.01 0.00 0.02 0.02 -0.05 -0.01 0.03 0.04 -0.11 -0.18 0.01 0.01 0.01 0.01 0.00 -0.02 0.05 0.02 -0.00 0.05 0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.02 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.04 0.03 0.00 0.01 0.02 -0.01 0.05 0.04 0.01 0.00 -0.01 0.01 0.01 -0.00 0.01 -0.00 -0.01 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 -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 -0.08 -0.07 0.01 -0.11 -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 0.02 0.01 -0.02 -0.02 -0.00 0.00 -0.03 -0.03 -0.01 -0.03 0.04 -0.01 -0.00 0.01 -0.01 -0.01 0.01 0.01 -0.01 0.02 -0.02 -0.02 -0.05 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.45 0.33 -0.02 0.62 0.48 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.09 -0.08 0.02 0.04 -0.02 0.00 0.00 -0.00 -0.01 -0.03 0.04 -0.02 0.03 -0.02 0.27 0.02 -0.01 -0.01 -0.02 -0.02 0.00 0.01 -0.00 0.01 -0.01 -0.01 0.09 0.04 -0.03 0.01 0.06 0.00 -0.04 0.01 -0.01 -0.02 -0.08 0.03 0.11 -0.01 -0.00 -0.00 0.05 -0.04 -0.07 -0.25 0.13 -0.15 0.11 -0.05 -0.07 -0.14 0.08 -0.07 0.11 -0.05 0.00 -0.02 0.01 0.00 0.01 0.02 0.01 0.01 0.00 0.03 -0.08 0.04 -0.01 -0.02 -0.07 -0.01 0.05 0.06 -0.04 0.02 -0.13 -0.04 0.12 0.06 0.01 -0.04 0.02 0.01 0.06 0.09 -0.08 -0.01 0.03 -0.04 -0.10 -0.04 -0.01 -0.05 0.16 0.01 -0.11 0.04 0.00 -0.07 0.14 0.04 -0.09 0.11 -0.13 -0.12 -0.31 -0.33 -0.05 0.04 -0.08 -0.18 0.06 -0.02 0.10 -0.07 0.02 -0.08 -0.06 0.01 -0.06 -0.04 -0.03 -0.01 -0.11 -0.04 0.07 0.07 -0.30 -0.11 -0.01 -0.30 -0.05 0.09 -0.00 0.02 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.07 0.08 0.09 0.01 -0.05 -0.01 0.04 0.01 -0.00 0.00 0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.05 0.03 -0.02 0.04 -0.16 -0.00 0.01 0.00 -0.04 0.05 0.13 -0.03 0.00 -0.01 -0.01 0.01 -0.11 0.03 -0.01 -0.05 0.03 -0.02 0.03 -0.01 0.01 -0.04 0.02 -0.00 0.05 -0.02 -0.01 -0.01 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 -0.00 0.00 0.01 -0.00 0.01 -0.02 -0.00 0.02 0.01 0.00 -0.00 0.00 -0.04 0.02 -0.13 0.01 0.01 0.04 0.04 -0.05 -0.06 -0.05 -0.03 -0.17 -0.04 0.29 -0.14 -0.07 0.10 -0.40 -0.09 0.19 -0.21 0.23 0.23 0.58 -0.05 0.00 0.00 0.02 -0.04 0.01 0.02 0.04 -0.03 -0.01 0.02 0.01 0.01 0.02 -0.01 0.00 0.01 -0.02 -0.00 0.02 0.01 -0.05 -0.02 0.00 -0.05 -0.02 0.02 -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 0.03 0.05 0.00 0.00 0.00 -0.01 0.03 -0.02 0.04 -0.02 0.02 -0.03 -0.02 0.02 -0.03 -0.03 0.06 -0.00 -0.02 0.03 -0.00 0.00 -0.04 -0.08 0.05 -0.08 -0.01 -0.01 0.00 0.06 -0.02 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.01 0.01 0.03 -0.00 -0.01 -0.00 0.00 -0.02 0.01 -0.02 0.02 -0.01 0.01 0.00 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 -0.00 0.00 0.06 -0.19 0.33 -0.05 -0.02 0.06 0.08 -0.04 -0.05 0.20 0.46 -0.24 0.13 -0.29 0.07 -0.22 -0.09 -0.31 0.02 0.07 0.36 -0.21 0.01 -0.02 -0.01 0.02 0.05 0.01 -0.02 0.02 0.02 -0.00 -0.06 0.03 0.06 -0.03 0.06 0.05 -0.05 0.04 0.05 -0.03 0.04 0.05 -0.02 -0.04 -0.04 0.02 -0.04 -0.05 0.02 -0.03 -0.03 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.01 0.01 0.01 0.01 0.02 -0.01 0.01 -0.01 0.01 0.01 0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.04 -0.02 -0.05 -0.06 0.03 -0.06 -0.07 0.03 0.05 0.05 -0.02 0.05 0.06 -0.03 -0.01 -0.02 0.01 -0.01 0.02 -0.05 0.01 0.01 -0.00 0.00 0.02 0.01 -0.03 -0.07 0.03 -0.02 0.04 -0.01 0.04 0.01 0.06 -0.00 -0.01 -0.05 0.03 -0.00 -0.00 0.01 -0.02 -0.02 0.01 0.01 -0.01 -0.00 0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.31 0.35 -0.18 0.33 0.37 -0.19 -0.26 -0.29 0.16 -0.30 -0.34 0.17 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 0.01 -0.03 0.00 0.00 -0.00 -0.05 0.08 -0.11 0.15 0.01 -0.00 -0.17 -0.15 0.18 -0.04 -0.06 0.03 -0.00 0.02 -0.02 0.00 0.02 0.01 0.04 -0.03 0.03 -0.02 -0.01 0.01 -0.03 0.01 0.03 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.02 0.01 0.01 0.02 -0.02 -0.00 -0.00 0.00 -0.12 0.09 -0.10 0.18 -0.04 0.06 -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 0.05 -0.18 -0.09 -0.04 -0.01 0.14 0.12 0.05 -0.09 -0.21 0.15 -0.06 0.11 -0.02 0.11 0.05 0.15 -0.01 -0.03 -0.17 0.10 -0.00 0.03 -0.01 -0.03 -0.06 0.01 -0.03 0.01 0.03 0.05 0.04 0.29 0.23 -0.35 0.31 0.16 -0.18 -0.02 -0.03 0.01 -0.03 -0.03 0.02 0.01 0.02 -0.01 0.02 0.02 -0.01 -0.19 -0.16 0.19 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 0.01 0.00 0.00 -0.01 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -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 0.01 -0.01 0.01 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 -0.06 -0.07 0.03 0.05 0.06 -0.03 0.05 0.06 -0.03 -0.05 -0.06 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.01 0.01 0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.06 0.01 -0.01 0.00 0.01 0.04 0.04 -0.01 -0.00 0.01 -0.01 0.00 -0.00 0.32 0.36 -0.19 -0.30 -0.32 0.17 -0.31 -0.33 0.18 0.29 0.33 -0.17 0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.04 -0.01 0.06 -0.02 -0.02 -0.03 -0.02 -0.01 0.01 -0.03 -0.02 -0.02 0.01 0.05 -0.05 -0.02 -0.04 0.04 0.16 0.10 -0.02 0.02 -0.02 0.00 -0.04 -0.02 -0.01 -0.02 0.03 0.02 0.08 0.03 -0.02 0.01 -0.01 -0.02 0.00 0.01 0.01 -0.01 -0.06 -0.10 -0.06 0.08 -0.05 -0.02 -0.07 0.14 0.02 0.01 -0.01 -0.02 -0.00 0.02 0.06 -0.00 0.01 0.01 0.01 -0.00 -0.02 -0.02 0.01 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.03 0.05 -0.09 -0.06 -0.05 -0.12 -0.11 -0.05 0.01 0.07 0.04 0.02 -0.01 -0.01 -0.04 -0.01 -0.07 -0.00 0.02 0.03 -0.01 0.01 0.02 0.05 0.33 0.59 -0.05 0.14 0.02 -0.07 -0.33 -0.38 0.09 0.01 -0.07 0.06 -0.02 0.02 0.09 0.11 -0.05 -0.02 -0.03 0.01 -0.07 -0.08 0.04 0.04 0.04 -0.02 -0.08 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 0.02 -0.06 0.01 0.02 0.02 0.01 0.01 -0.00 0.02 0.02 0.01 0.00 -0.04 0.05 0.01 0.03 -0.03 -0.11 -0.06 0.04 -0.01 0.02 -0.01 0.02 0.01 -0.01 0.03 -0.04 -0.02 -0.06 -0.00 0.05 -0.02 0.01 0.03 -0.00 0.00 0.00 0.00 -0.06 -0.11 0.05 -0.07 0.02 0.02 0.12 0.04 -0.01 -0.01 -0.00 0.01 0.01 -0.02 -0.04 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.11 0.02 0.02 0.05 0.08 0.05 0.01 -0.03 -0.14 0.01 -0.03 0.04 -0.01 0.07 0.03 0.12 -0.00 -0.02 -0.08 0.05 -0.01 -0.00 -0.00 0.32 0.68 0.04 -0.05 0.11 0.02 -0.14 -0.48 -0.05 0.00 0.04 -0.03 0.03 -0.03 -0.02 -0.02 0.01 -0.01 -0.01 0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.06 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.01 -0.02 -0.01 -0.08 -0.01 -0.00 0.00 -0.00 0.02 -0.08 0.11 -0.25 0.31 0.02 0.08 -0.10 0.12 -0.03 0.07 0.00 0.01 -0.00 -0.11 0.01 0.02 -0.01 0.03 0.07 0.07 0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.03 -0.00 -0.06 0.07 -0.03 -0.00 -0.09 0.04 0.01 0.00 -0.00 0.04 0.12 -0.12 -0.15 0.02 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.04 -0.33 -0.15 0.05 0.04 -0.03 0.02 -0.04 0.01 0.22 0.01 0.01 0.01 0.00 0.02 -0.04 -0.01 0.02 -0.05 0.03 0.02 0.06 0.02 0.02 -0.09 -0.04 0.10 -0.05 0.05 -0.08 0.08 0.07 0.11 -0.18 0.02 0.31 -0.41 0.01 0.01 0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.34 -0.09 0.08 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 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 -0.03 0.03 -0.01 0.06 -0.16 -0.22 0.05 0.08 0.26 0.02 0.06 0.16 0.02 -0.09 -0.15 -0.12 0.08 -0.04 -0.00 0.00 0.01 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.01 0.00 0.01 0.02 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.18 -0.10 -0.46 -0.16 0.33 0.33 -0.14 0.26 0.21 -0.16 -0.03 -0.33 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.05 -0.06 -0.00 0.12 -0.25 -0.26 0.01 0.01 -0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.06 -0.03 -0.15 -0.03 0.03 0.04 -0.00 0.10 0.08 -0.11 0.23 0.38 -0.06 0.01 0.04 0.02 0.02 -0.06 -0.02 0.07 -0.04 0.02 -0.05 -0.01 0.04 -0.08 0.04 -0.00 0.09 -0.04 -0.01 -0.01 0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 -0.00 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.01 0.20 0.07 0.16 0.12 0.03 0.10 0.08 0.01 0.37 0.05 0.02 0.03 0.32 -0.10 -0.06 -0.08 0.02 0.00 0.15 -0.15 -0.04 -0.18 -0.05 -0.03 0.20 -0.06 -0.17 0.09 -0.08 0.08 -0.10 -0.02 -0.03 -0.01 -0.00 -0.01 0.01 0.01 -0.00 0.03 0.01 -0.03 -0.02 0.01 -0.02 -0.02 0.01 0.00 0.02 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.02 -0.03 0.05 0.00 -0.00 0.08 0.00 0.00 -0.00 0.02 -0.01 0.01 0.01 -0.03 0.03 -0.01 -0.01 0.02 0.03 0.16 -0.12 0.02 -0.05 -0.03 0.00 -0.11 0.09 0.00 -0.00 -0.05 -0.03 0.03 -0.02 -0.00 0.03 0.00 -0.01 0.09 -0.04 0.04 -0.08 0.04 0.04 -0.09 0.05 -0.04 0.07 -0.03 0.00 0.01 -0.00 -0.00 0.07 -0.08 -0.04 0.02 -0.02 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 0.15 -0.05 -0.30 -0.38 0.07 0.12 0.05 0.05 -0.24 0.00 -0.01 -0.02 0.03 -0.02 0.14 0.03 -0.07 0.05 -0.02 -0.05 -0.13 -0.04 -0.16 0.09 -0.11 -0.24 0.11 -0.35 0.14 -0.06 0.19 0.14 -0.20 0.02 0.12 -0.17 -0.01 -0.00 -0.02 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.18 -0.12 0.14 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.02 0.02 -0.01 -0.03 0.03 -0.04 0.00 0.01 -0.00 -0.04 -0.00 -0.02 0.01 0.00 -0.00 0.01 0.01 -0.02 0.16 -0.02 0.14 0.00 0.03 0.01 -0.04 0.04 -0.09 -0.00 -0.02 -0.00 0.01 -0.00 -0.04 -0.00 -0.03 0.00 -0.02 0.17 -0.08 0.04 -0.07 0.05 -0.00 -0.10 0.05 -0.03 0.09 -0.05 0.01 -0.01 0.01 0.01 -0.04 0.06 0.03 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 -0.05 -0.24 -0.08 0.15 0.17 -0.15 -0.14 -0.03 -0.04 0.26 0.02 -0.03 -0.07 -0.01 0.03 -0.10 -0.03 0.05 -0.07 0.05 0.05 0.13 -0.12 -0.27 0.06 -0.32 -0.39 0.18 -0.33 0.17 -0.06 -0.07 -0.07 0.10 -0.00 -0.06 0.08 -0.02 -0.00 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.01 -0.13 0.09 -0.11 -0.00 0.00 0.00 0.00 -0.00 0.00 0.07 -0.04 -0.03 -0.02 0.03 -0.03 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.04 -0.10 0.14 0.24 0.00 -0.01 0.04 0.09 -0.06 -0.01 0.01 0.02 0.00 -0.01 -0.11 -0.11 0.00 -0.00 -0.00 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 0.01 -0.02 -0.02 0.01 -0.02 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.02 0.02 -0.01 -0.13 0.23 0.38 0.07 0.03 -0.05 -0.12 -0.00 0.03 -0.06 -0.31 -0.14 -0.10 0.24 -0.10 -0.19 -0.00 -0.49 -0.11 0.16 -0.18 -0.07 0.09 0.17 0.01 -0.00 0.03 0.01 -0.00 0.00 -0.06 0.00 -0.01 0.08 0.05 -0.06 0.00 0.05 -0.06 0.03 -0.02 0.02 0.03 -0.03 -0.00 0.02 -0.03 -0.02 0.02 -0.00 0.03 0.06 -0.04 0.06 0.00 0.00 -0.00 -0.03 0.02 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.02 0.00 -0.00 0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.08 0.08 0.02 -0.08 0.03 -0.07 0.02 0.03 0.11 0.02 -0.06 -0.09 0.27 -0.19 0.10 -0.01 0.02 0.04 0.01 0.01 -0.00 -0.01 0.00 0.01 -0.01 -0.03 -0.02 -0.01 0.03 -0.01 -0.02 -0.00 -0.05 -0.01 0.02 -0.01 -0.01 0.01 0.02 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.37 0.18 -0.27 -0.34 0.32 0.01 -0.21 0.29 0.19 -0.23 0.02 -0.36 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.03 -0.04 0.05 -0.04 0.02 -0.03 -0.01 -0.07 0.08 0.00 -0.03 0.03 0.00 0.01 -0.02 0.04 0.03 -0.04 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 0.01 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.09 -0.07 0.09 -0.10 0.12 -0.15 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.06 0.07 0.07 0.09 0.07 -0.06 -0.07 -0.01 0.02 0.09 0.01 -0.04 0.01 0.01 0.01 -0.00 0.00 0.01 0.01 0.01 0.01 0.04 -0.03 -0.01 -0.00 -0.01 -0.00 0.00 0.07 -0.01 0.00 0.61 0.13 -0.16 0.04 0.38 -0.48 0.00 -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 0.16 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.03 0.05 -0.05 -0.01 -0.05 0.02 -0.05 -0.06 0.03 -0.04 0.06 -0.05 -0.01 0.00 0.02 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.38 -0.17 0.32 -0.38 0.37 0.05 -0.33 0.32 0.03 0.32 -0.16 0.26 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.05 -0.00 -0.00 0.00 -0.03 0.04 -0.05 0.04 -0.06 -0.02 0.05 0.02 0.02 -0.02 0.04 0.04 -0.02 -0.00 0.01 0.01 0.00 -0.01 0.00 -0.01 -0.03 0.01 -0.02 -0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.07 -0.02 0.04 0.01 -0.03 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.04 -0.07 0.07 0.01 -0.04 -0.05 0.02 0.06 0.02 0.01 -0.00 -0.06 0.00 0.04 -0.03 0.02 0.00 0.06 -0.00 -0.05 -0.08 0.01 -0.03 -0.08 0.04 0.03 -0.03 0.05 0.03 -0.02 -0.04 0.01 -0.00 0.57 0.17 -0.23 -0.04 -0.12 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 -0.51 0.30 -0.36 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.05 0.04 -0.04 -0.03 0.01 -0.00 0.00 0.02 0.01 0.01 -0.00 0.02 -0.02 0.02 -0.02 0.03 -0.03 0.12 0.14 0.13 -0.03 0.15 -0.02 -0.04 -0.06 -0.02 0.03 -0.01 -0.03 -0.01 -0.03 -0.14 0.02 -0.06 -0.01 -0.02 0.01 0.01 0.01 0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.02 -0.00 -0.01 -0.00 0.01 -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 0.23 -0.27 0.22 -0.05 -0.06 -0.01 -0.05 -0.07 -0.07 0.06 0.16 0.01 0.09 -0.04 -0.20 0.16 0.08 0.19 -0.07 -0.18 -0.51 0.14 -0.10 -0.22 0.08 0.05 -0.08 0.11 0.08 -0.04 -0.03 0.00 0.00 -0.19 -0.05 0.10 0.02 0.06 -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 0.18 -0.11 0.13 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.03 0.01 -0.04 0.04 0.00 0.00 0.01 0.02 0.02 -0.01 0.05 -0.03 0.02 -0.03 0.02 -0.02 0.04 0.07 -0.04 -0.06 -0.02 0.01 -0.05 0.03 -0.01 0.05 0.01 -0.01 -0.00 -0.02 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.09 0.13 0.03 0.02 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.10 -0.01 0.08 -0.01 0.02 -0.01 0.08 0.00 -0.07 -0.06 -0.00 -0.04 -0.11 -0.46 -0.37 0.22 -0.22 -0.11 0.06 0.65 -0.12 0.04 0.02 0.01 -0.02 -0.00 -0.01 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 -0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.02 -0.02 -0.05 -0.00 -0.03 -0.00 -0.00 0.00 -0.03 0.01 -0.02 0.00 0.00 -0.00 0.02 -0.01 0.01 0.01 0.01 0.07 -0.11 -0.15 0.02 0.00 -0.00 -0.03 0.15 0.08 0.00 -0.00 0.00 -0.02 0.05 0.09 -0.02 -0.01 -0.01 0.01 0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.03 -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 -0.08 -0.24 0.22 -0.13 -0.10 -0.02 0.13 0.05 0.00 -0.09 -0.30 -0.22 -0.14 0.42 0.12 -0.09 -0.15 0.17 0.11 -0.11 0.32 -0.20 -0.08 -0.30 0.09 0.06 -0.05 0.03 0.01 -0.01 -0.14 0.03 -0.01 -0.11 -0.07 0.09 0.03 0.06 -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 0.06 -0.03 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.03 -0.03 0.03 -0.06 -0.05 0.02 0.00 -0.00 0.07 -0.02 0.05 -0.01 0.01 -0.02 -0.03 0.01 -0.01 -0.03 0.19 0.20 -0.09 0.03 -0.07 -0.03 -0.06 -0.05 0.01 -0.02 0.03 -0.06 -0.03 -0.02 0.08 -0.00 0.03 -0.00 0.00 0.00 -0.03 -0.01 0.02 0.02 0.01 -0.00 0.03 0.01 -0.01 -0.04 -0.01 0.00 -0.00 0.05 -0.06 -0.00 -0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.13 0.14 -0.26 0.11 0.05 0.03 -0.40 -0.28 -0.16 -0.07 -0.14 0.22 0.01 -0.01 -0.06 -0.09 -0.06 -0.10 0.04 0.11 0.29 -0.10 0.05 0.10 -0.12 -0.12 0.00 0.14 0.11 -0.06 0.38 -0.07 0.03 0.08 0.10 -0.10 -0.04 -0.08 0.09 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 0.02 -0.01 0.02 -0.01 0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.05 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.07 -0.05 0.02 -0.02 0.00 -0.02 -0.02 0.02 0.01 0.02 -0.04 -0.05 0.02 0.01 0.06 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 0.00 0.00 0.04 0.05 -0.02 0.05 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.37 0.12 -0.38 -0.37 0.39 0.12 0.26 -0.30 -0.12 0.28 -0.08 0.33 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.01 0.00 -0.01 -0.04 -0.06 0.03 0.08 -0.03 0.05 -0.01 0.01 -0.02 -0.03 0.00 -0.01 0.03 -0.05 0.02 -0.00 -0.02 0.01 -0.03 0.02 -0.00 0.01 0.02 -0.01 0.00 -0.05 0.03 -0.01 0.01 -0.01 -0.01 -0.07 0.03 -0.07 0.06 -0.03 0.01 0.01 -0.01 0.02 0.02 -0.01 0.21 0.03 -0.02 0.00 0.04 -0.05 -0.01 -0.01 0.01 -0.14 0.10 -0.05 -0.04 0.02 -0.02 -0.04 0.03 -0.01 0.05 -0.03 0.04 0.05 -0.05 -0.00 -0.00 0.00 -0.00 0.02 -0.09 0.08 0.13 0.14 0.11 -0.21 -0.20 -0.10 -0.02 -0.01 0.08 -0.00 0.04 -0.01 0.00 -0.01 0.04 0.01 -0.03 -0.01 -0.00 -0.02 -0.05 -0.06 0.09 -0.04 -0.32 -0.29 0.14 -0.26 0.10 -0.04 0.11 0.09 -0.11 -0.05 -0.08 0.09 -0.05 0.04 -0.03 -0.06 0.05 -0.01 0.30 -0.28 -0.03 0.30 -0.14 0.24 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.03 0.00 0.01 -0.01 0.01 0.01 -0.04 0.02 -0.12 0.05 -0.08 0.02 -0.02 0.03 0.05 -0.01 0.01 0.04 0.15 -0.02 0.00 0.05 -0.02 0.05 -0.03 0.01 -0.02 -0.04 0.02 -0.12 -0.02 -0.00 0.01 -0.02 0.01 -0.03 -0.04 0.02 -0.07 -0.01 0.01 0.06 -0.00 0.00 0.05 0.03 -0.02 0.07 0.02 -0.01 0.00 -0.07 0.08 0.02 0.02 -0.02 -0.10 0.07 -0.04 -0.03 0.02 -0.01 -0.03 0.02 -0.01 0.03 -0.01 0.03 0.03 -0.03 -0.01 0.00 -0.00 0.00 -0.05 0.18 -0.12 -0.27 -0.28 -0.23 0.29 0.27 0.14 0.03 0.01 -0.18 -0.00 -0.07 0.04 -0.01 0.01 -0.07 -0.01 0.06 0.02 0.01 0.03 0.08 -0.16 -0.10 0.04 0.12 0.04 -0.02 0.25 -0.01 -0.00 -0.19 -0.15 0.19 0.09 0.13 -0.16 -0.02 0.02 0.00 -0.02 0.01 -0.01 0.18 -0.17 -0.01 0.18 -0.09 0.14 -0.00 0.02 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.03 0.01 -0.05 0.03 0.00 -0.09 0.03 -0.01 0.05 -0.04 0.01 -0.01 0.01 -0.01 -0.02 0.00 -0.00 0.28 -0.06 -0.07 0.02 -0.02 0.02 -0.03 0.06 0.03 0.02 0.02 -0.01 -0.28 -0.13 0.07 -0.03 0.00 -0.01 -0.09 -0.01 0.01 -0.04 0.01 -0.00 0.13 -0.01 -0.00 0.04 0.08 -0.04 0.04 0.00 -0.00 0.00 0.02 -0.02 -0.01 -0.00 0.00 0.10 -0.07 0.04 0.02 -0.02 0.01 0.02 -0.02 0.01 -0.02 0.01 -0.03 -0.02 0.03 0.01 -0.01 0.01 -0.00 0.05 -0.10 0.19 -0.10 0.01 0.01 -0.12 -0.23 -0.09 0.02 0.02 -0.05 -0.05 0.06 0.15 0.02 0.02 0.03 -0.01 -0.04 -0.08 0.03 -0.02 -0.03 0.14 0.19 -0.09 0.33 0.16 -0.09 0.50 -0.01 -0.01 0.08 0.04 -0.08 -0.03 -0.05 0.06 -0.02 0.00 -0.05 -0.02 0.04 0.03 -0.12 0.11 -0.00 -0.12 0.07 -0.08 -0.03 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.03 0.02 0.02 -0.02 0.02 0.01 0.24 -0.04 0.02 0.04 -0.03 0.02 0.00 0.01 -0.01 -0.02 0.00 -0.00 0.09 -0.10 -0.04 0.01 -0.02 0.01 -0.02 0.04 0.01 0.01 0.02 -0.02 -0.05 0.06 -0.02 -0.01 0.01 -0.00 -0.03 0.07 -0.04 0.04 -0.07 0.03 0.00 -0.04 0.02 -0.01 -0.01 0.01 -0.22 -0.05 0.03 -0.01 0.02 -0.02 -0.01 0.00 -0.00 -0.19 0.13 -0.07 -0.04 0.04 -0.02 -0.04 0.03 -0.02 0.04 -0.01 0.05 0.04 -0.05 -0.03 0.02 -0.02 0.01 0.04 -0.11 0.11 0.01 0.07 0.06 -0.05 -0.12 -0.05 -0.00 0.01 0.05 -0.02 0.04 0.07 0.01 0.01 0.03 -0.00 -0.03 -0.04 0.02 -0.01 -0.03 0.10 -0.02 0.02 0.50 0.41 -0.21 0.07 -0.04 0.02 0.09 0.05 -0.08 -0.06 -0.08 0.10 0.04 -0.01 0.10 0.04 -0.09 -0.05 0.21 -0.19 0.01 0.21 -0.12 0.14 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 -0.01 0.00 -0.00 -0.09 -0.02 0.01 0.13 0.01 0.00 0.04 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.05 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 0.01 0.00 -0.00 -0.10 -0.01 0.01 -0.06 0.05 -0.07 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.00 0.00 0.03 0.01 -0.02 0.01 -0.00 -0.05 -0.01 -0.00 0.04 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.23 0.12 -0.16 -0.37 -0.47 0.56 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.34 -0.16 0.19 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.05 -0.01 0.04 -0.00 -0.00 0.00 -0.03 0.01 -0.01 0.01 -0.00 0.01 0.01 0.00 0.00 0.01 -0.00 -0.05 -0.06 -0.05 0.03 0.01 -0.00 0.02 -0.02 0.04 -0.05 -0.02 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 -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 -0.11 0.05 0.16 0.01 -0.00 -0.03 0.04 0.06 0.04 -0.08 0.05 0.70 0.14 0.03 -0.62 -0.05 -0.06 0.04 0.02 -0.03 0.06 -0.07 -0.00 -0.04 -0.00 0.01 0.01 0.03 0.02 -0.01 0.04 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 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 0.04 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.01 0.00 0.00 0.02 0.03 -0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.07 0.03 0.00 0.00 -0.00 0.13 0.01 -0.01 -0.03 -0.02 0.01 -0.05 -0.01 0.01 -0.01 0.01 -0.01 -0.10 0.06 -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 0.00 -0.00 0.00 -0.01 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.00 0.00 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 0.00 0.49 0.46 -0.25 -0.44 -0.36 0.18 0.28 -0.06 0.02 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.00 0.01 0.00 -0.01 -0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -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 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.14 0.29 -0.18 0.04 -0.23 0.18 -0.21 -0.10 0.16 -0.20 -0.11 -0.16 0.03 -0.23 0.00 0.21 0.41 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.23 -0.10 0.17 -0.23 0.20 0.02 0.17 -0.21 -0.12 -0.17 0.02 -0.24 -0.00 -0.00 0.00 0.00 0.00 -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 0.01 -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 0.01 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.06 0.12 0.02 -0.01 0.00 -0.02 0.01 -0.01 0.04 -0.04 -0.02 -0.04 0.01 -0.04 0.00 -0.02 -0.04 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.30 0.10 -0.32 0.30 -0.33 -0.11 -0.36 0.38 0.10 0.36 -0.14 0.36 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.02 0.01 0.01 0.02 -0.02 0.00 -0.07 -0.01 0.01 0.10 -0.01 0.02 0.01 0.01 -0.02 -0.05 -0.01 0.01 0.02 -0.06 -0.01 -0.01 0.02 -0.02 -0.06 0.02 -0.01 0.02 0.03 -0.04 -0.15 0.36 -0.17 -0.01 -0.01 0.00 0.20 -0.14 0.07 -0.14 -0.18 0.09 -0.10 -0.17 0.09 0.22 -0.07 0.03 -0.00 0.27 -0.14 0.03 0.00 -0.00 -0.04 0.01 -0.01 0.04 -0.02 -0.02 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.00 0.01 0.00 0.02 -0.01 0.00 -0.01 0.07 -0.20 0.18 -0.22 -0.09 0.01 0.24 0.08 0.03 -0.05 -0.03 0.27 -0.02 -0.01 0.20 0.03 0.02 0.01 -0.02 0.02 -0.01 0.03 0.01 0.05 -0.16 -0.20 0.11 0.10 -0.00 0.01 -0.03 -0.02 0.01 0.04 0.01 -0.01 -0.10 -0.08 0.10 0.02 0.00 0.00 -0.05 0.08 0.03 0.02 -0.02 -0.02 -0.08 0.04 -0.07 -0.05 -0.02 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.00 0.02 0.01 0.01 0.00 -0.00 0.18 -0.00 0.01 0.03 0.02 -0.03 -0.09 -0.03 0.03 -0.01 0.03 -0.02 0.00 -0.03 0.02 -0.10 -0.01 -0.01 -0.02 -0.02 0.04 0.02 -0.03 0.02 0.01 0.02 -0.00 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 0.02 -0.01 -0.02 0.00 -0.00 -0.00 -0.02 0.01 0.06 -0.00 0.01 -0.08 0.02 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.11 0.26 -0.17 -0.43 -0.25 -0.06 0.46 0.26 0.12 0.05 0.07 -0.21 0.04 0.01 -0.28 -0.04 -0.03 -0.00 0.02 -0.03 0.01 -0.03 -0.01 -0.05 0.01 0.02 -0.01 -0.03 -0.02 0.01 0.01 -0.00 0.00 0.05 -0.01 0.03 -0.21 -0.16 0.20 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.11 -0.03 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 0.00 -0.04 0.01 0.01 -0.00 0.00 0.05 0.02 -0.01 0.02 0.00 -0.01 -0.03 -0.01 0.01 -0.03 0.06 -0.02 -0.01 0.07 -0.07 -0.03 -0.03 -0.00 0.04 0.04 -0.08 0.02 -0.04 0.02 -0.03 -0.04 0.00 -0.02 0.01 -0.00 0.02 0.02 -0.01 0.02 0.02 -0.01 -0.04 0.01 -0.00 -0.00 -0.03 0.01 0.03 -0.01 0.01 -0.03 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.12 -0.31 0.47 -0.07 -0.06 -0.02 0.15 0.16 0.08 -0.12 -0.16 0.40 -0.04 -0.07 0.50 0.14 0.08 0.04 -0.07 0.09 0.03 0.09 0.05 0.16 0.02 0.01 -0.01 -0.06 -0.04 0.02 0.05 -0.01 0.01 -0.02 -0.03 0.04 -0.08 -0.05 0.06 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 0.00 -0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.01 -0.00 0.00 0.01 0.01 -0.01 0.01 -0.00 0.03 0.03 -0.07 -0.03 -0.01 -0.02 -0.02 -0.02 0.01 -0.02 -0.00 0.00 -0.00 -0.04 0.01 -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 -0.00 -0.02 0.00 -0.01 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 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.29 0.75 0.43 0.10 0.08 0.11 0.06 0.11 0.03 -0.01 0.02 -0.01 -0.02 -0.06 0.21 0.04 0.00 0.11 0.01 -0.11 0.01 0.15 0.03 0.05 -0.00 -0.00 -0.00 0.02 0.02 -0.01 -0.02 0.01 -0.00 0.03 0.03 -0.03 0.03 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 0.04 -0.01 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 -0.00 -0.00 0.00 -0.01 0.01 0.02 -0.01 -0.00 0.00 0.00 0.01 -0.01 0.06 0.02 -0.01 -0.01 0.01 0.03 -0.08 -0.10 -0.07 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.02 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.02 -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 0.06 -0.15 -0.19 0.45 0.33 0.43 0.26 0.53 0.19 0.01 0.01 -0.01 -0.01 0.03 -0.02 -0.04 -0.02 -0.04 0.01 0.02 -0.02 -0.06 -0.01 -0.04 0.02 0.01 -0.01 0.02 0.00 -0.00 0.04 -0.01 0.00 0.05 0.04 -0.03 0.03 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.07 -0.02 0.02 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 0.00 -0.09 0.10 -0.09 -0.00 -0.00 0.02 0.05 -0.06 -0.01 0.02 -0.00 -0.01 0.03 -0.05 0.01 0.03 -0.03 0.01 -0.02 0.05 0.00 0.00 -0.00 -0.02 -0.03 -0.05 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.09 0.02 -0.03 0.11 -0.02 0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.07 -0.18 0.20 -0.31 -0.20 -0.07 0.35 0.11 0.02 0.02 -0.02 -0.13 0.04 0.05 -0.28 0.23 0.03 0.20 -0.07 0.12 0.23 0.06 0.12 0.19 0.00 -0.01 0.00 -0.03 -0.03 0.02 0.04 -0.01 0.01 0.22 0.16 -0.21 0.17 0.05 -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 0.30 -0.08 0.10 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 0.01 -0.05 0.05 -0.05 -0.00 -0.00 0.01 0.02 -0.03 -0.02 0.01 -0.02 0.00 -0.02 0.06 0.01 0.02 -0.00 -0.00 0.03 -0.08 0.01 0.01 -0.00 0.04 0.03 0.07 -0.02 -0.01 0.00 0.02 -0.00 0.00 0.02 0.01 -0.00 -0.03 -0.00 0.00 -0.00 0.01 -0.00 -0.05 0.01 -0.01 0.05 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.04 0.10 -0.27 -0.22 -0.14 -0.10 0.19 0.02 0.00 -0.05 -0.01 0.25 -0.05 -0.08 0.41 -0.31 -0.03 -0.31 0.08 -0.12 -0.35 -0.12 -0.17 -0.27 0.01 -0.01 0.00 -0.04 -0.05 0.03 0.07 -0.03 0.01 0.11 0.08 -0.10 0.08 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 0.14 -0.04 0.05 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.01 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 0.01 -0.02 0.03 -0.14 -0.00 -0.01 -0.01 0.01 -0.02 0.06 -0.01 -0.01 0.01 0.01 -0.00 0.14 0.02 0.01 -0.00 -0.02 0.01 -0.00 -0.02 -0.00 0.00 0.02 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 0.01 -0.11 0.50 0.01 0.00 0.04 -0.00 0.04 0.01 0.04 -0.02 -0.16 0.03 0.09 -0.32 -0.16 0.19 -0.39 -0.00 0.03 -0.40 -0.02 -0.26 -0.29 -0.01 0.02 -0.01 0.03 0.05 -0.02 -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 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.04 -0.02 0.01 -0.01 0.02 -0.02 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.05 -0.03 0.00 0.01 0.04 0.00 -0.00 -0.00 0.00 0.01 -0.04 -0.04 -0.12 0.06 0.01 -0.00 -0.02 0.18 0.08 -0.04 -0.13 0.04 -0.02 -0.19 -0.02 0.01 0.19 0.05 -0.03 0.02 -0.15 0.08 -0.02 0.00 -0.00 0.02 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.01 0.02 -0.03 -0.17 -0.11 -0.08 -0.05 0.09 0.06 0.03 -0.03 -0.02 0.12 -0.01 -0.05 0.17 0.00 -0.05 0.05 0.00 0.01 0.05 -0.03 0.04 0.04 -0.06 0.13 -0.06 0.23 0.38 -0.19 -0.59 0.24 -0.11 0.04 0.03 -0.04 0.03 0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.02 0.02 -0.02 0.03 0.01 0.00 0.00 0.02 0.05 -0.02 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -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 0.07 0.13 0.14 -0.11 0.03 -0.14 0.09 -0.08 -0.14 0.07 -0.09 0.14 -0.12 0.01 -0.00 0.08 0.15 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 0.02 -0.01 -0.03 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.23 0.00 -0.37 0.22 -0.30 -0.22 0.24 -0.33 -0.22 -0.25 0.01 -0.40 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.07 0.03 -0.01 -0.09 -0.07 0.07 0.14 -0.06 0.08 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.08 -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 -0.14 0.01 -0.02 0.05 0.10 -0.12 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.31 0.20 -0.42 0.43 -0.29 -0.05 0.00 -0.00 -0.01 0.00 0.01 -0.01 0.01 0.02 -0.01 -0.01 0.02 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.08 -0.10 -0.06 -0.10 0.12 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.38 0.21 -0.26 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.03 -0.02 0.00 -0.05 -0.03 0.03 0.07 -0.04 0.05 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.06 -0.00 -0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 0.02 -0.03 0.03 0.05 -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 0.01 -0.01 -0.01 -0.37 -0.23 0.53 -0.50 0.38 0.07 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.01 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 0.00 -0.05 0.03 -0.04 -0.04 -0.05 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 -0.22 0.12 -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 -0.01 -0.04 0.04 0.00 0.00 0.00 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.02 -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 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.09 -0.13 -0.01 -0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 0.04 -0.01 -0.00 0.05 0.44 0.48 -0.19 -0.16 0.41 0.29 0.10 -0.27 -0.38 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.04 0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.09 -0.05 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.05 -0.07 -0.01 0.05 -0.05 -0.05 -0.14 0.12 -0.31 0.15 -0.51 0.34 0.67 -0.04 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -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 0.01 0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.08 -0.01 -0.06 0.00 -0.00 -0.01 0.00 -0.00 0.03 -0.03 0.02 0.04 0.04 -0.02 0.03 0.05 -0.03 0.03 -0.02 0.01 -0.06 -0.03 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.01 -0.01 0.01 0.00 0.02 0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.02 -0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.35 0.48 0.19 -0.42 0.50 0.07 -0.00 0.01 -0.02 0.01 -0.05 0.05 0.08 0.00 0.01 -0.15 -0.13 0.07 -0.16 -0.13 0.06 -0.16 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.02 -0.04 -0.05 0.05 0.01 -0.06 0.05 0.01 -0.06 0.02 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.01 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.06 -0.01 0.11 -0.01 0.00 -0.00 0.00 -0.00 -0.05 0.06 -0.03 -0.06 -0.07 0.04 -0.06 -0.08 0.04 -0.05 0.04 -0.02 0.10 0.03 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 -0.02 0.01 -0.02 -0.00 -0.04 -0.02 0.03 0.02 -0.02 0.03 0.02 -0.02 -0.00 -0.04 0.03 -0.02 0.01 0.00 -0.01 0.01 -0.02 -0.02 -0.02 0.01 -0.00 -0.00 0.27 0.37 0.14 -0.32 0.39 0.06 -0.01 0.00 -0.02 0.01 -0.04 0.03 0.06 0.01 0.02 0.25 0.22 -0.12 0.28 0.22 -0.11 0.26 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.11 -0.05 0.08 0.11 -0.10 -0.01 0.12 -0.11 -0.02 0.11 -0.05 0.10 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.08 -0.01 0.00 0.00 0.00 0.00 -0.05 0.04 -0.02 -0.05 -0.04 0.02 -0.03 -0.05 0.02 -0.02 0.02 -0.01 0.06 0.03 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.11 0.07 -0.04 0.04 0.01 0.10 0.05 -0.08 -0.07 0.09 -0.11 -0.06 0.09 -0.01 0.12 -0.09 0.06 -0.03 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 0.02 0.01 -0.02 0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.15 0.14 -0.07 0.16 0.11 -0.06 0.14 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.29 0.13 -0.22 -0.29 0.26 0.02 -0.34 0.34 0.06 -0.34 0.15 -0.30 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.19 0.18 -0.20 -0.10 -0.04 0.04 -0.07 0.07 -0.09 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.02 -0.03 0.04 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.15 -0.19 0.22 0.09 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -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 0.09 -0.42 -0.06 -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 0.49 0.05 -0.04 0.08 -0.06 0.08 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.44 -0.19 0.24 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.09 -0.01 0.01 -0.15 -0.09 0.10 -0.21 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.24 0.05 -0.04 0.26 0.15 -0.17 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.11 0.05 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.23 -0.17 0.22 -0.01 -0.39 0.48 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.23 -0.24 0.30 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 -0.04 0.02 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.04 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.06 -0.30 0.15 0.00 -0.00 -0.00 -0.14 0.13 -0.06 0.08 0.24 -0.12 -0.02 -0.23 0.11 0.17 -0.21 0.10 -0.14 0.39 -0.20 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.02 -0.01 0.01 0.02 -0.02 0.00 -0.03 0.02 0.00 -0.03 0.01 -0.02 0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.01 -0.02 -0.03 0.03 0.01 0.01 0.01 0.01 0.02 -0.03 0.02 0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.39 -0.17 0.10 0.27 0.00 -0.01 -0.31 -0.13 0.07 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.03 -0.01 0.03 0.02 0.03 -0.04 -0.02 0.03 -0.00 0.04 -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 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.10 0.03 -0.02 -0.00 0.00 0.00 -0.13 0.00 0.00 -0.15 -0.09 0.05 0.11 0.07 -0.04 0.14 0.02 -0.01 -0.04 -0.03 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.14 0.08 -0.08 0.23 -0.11 0.18 0.21 -0.18 0.02 -0.19 0.15 -0.03 -0.21 0.11 -0.15 0.10 -0.05 0.07 0.00 0.00 0.00 0.01 0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.12 0.17 -0.09 -0.10 -0.12 0.06 -0.12 0.09 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.23 0.05 -0.29 -0.19 0.24 0.15 0.13 -0.19 -0.14 0.18 -0.03 0.25 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -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 -0.02 -0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 0.02 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.19 0.36 -0.06 -0.07 -0.23 0.11 -0.19 -0.19 -0.11 0.18 0.17 0.07 0.06 0.22 0.01 -0.17 -0.32 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.02 -0.01 -0.01 -0.02 0.01 -0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.22 -0.18 0.03 -0.27 0.19 -0.10 0.28 -0.21 0.08 -0.25 0.18 -0.07 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.18 0.01 -0.01 -0.00 0.00 0.00 -0.26 0.01 0.00 -0.26 -0.12 0.07 0.23 0.11 -0.06 0.33 -0.01 -0.00 -0.19 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.11 -0.07 0.03 -0.12 0.06 -0.09 -0.12 0.11 0.01 0.10 -0.08 0.01 0.10 -0.06 0.05 -0.04 0.03 -0.01 0.00 -0.00 0.00 0.01 0.01 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.14 0.27 -0.14 -0.17 -0.25 0.13 -0.35 0.16 -0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.13 -0.02 0.16 0.13 -0.15 -0.07 -0.07 0.10 0.06 -0.06 -0.00 -0.11 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.07 -0.03 -0.00 -0.00 -0.00 0.00 0.03 0.03 0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.80 0.31 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.07 -0.04 0.01 -0.37 -0.26 -0.10 -0.09 0.10 0.06 0.02 0.01 -0.00 -0.01 -0.12 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 0.02 0.01 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.04 -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 -0.23 -0.09 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.05 -0.03 0.00 -0.09 -0.06 -0.03 -0.34 0.40 0.25 0.55 0.19 -0.01 -0.03 -0.42 0.26 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -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 -0.00 0.00 -0.00 0.00 -0.03 -0.05 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.39 0.15 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.24 0.14 -0.01 0.66 0.47 0.18 -0.10 0.12 0.07 0.07 0.02 0.00 -0.01 -0.14 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 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.06 -0.07 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.01 -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 -0.44 0.53 0.34 -0.35 -0.14 0.00 0.04 0.42 -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 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -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 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.06 -0.06 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.10 0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.06 0.04 -0.00 0.00 0.00 -0.00 0.04 -0.07 -0.03 0.68 0.22 0.00 0.03 0.57 -0.36 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 -0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.40 0.57 -0.07 -0.04 -0.25 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 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 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 -0.09 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 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.07 0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.79 -0.52 0.06 0.21 0.16 0.06 0.01 -0.02 -0.01 0.05 0.02 0.00 0.00 0.03 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.07 -0.06 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 0.40 -0.58 0.06 -0.04 -0.24 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 -0.01 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 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.04 0.03 -0.02 -0.01 -0.04 -0.01 -0.01 -0.03 -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 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.24 -0.41 -0.38 0.22 0.06 0.50 0.16 0.05 0.37 0.15 -0.26 -0.24 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -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 -0.03 -0.02 -0.01 -0.05 0.01 0.00 0.03 -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 -0.23 0.38 0.35 0.24 0.07 0.56 -0.14 -0.04 -0.33 0.16 -0.27 -0.26 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.03 -0.01 -0.00 0.00 -0.00 -0.02 -0.07 0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.34 -0.30 0.14 0.03 -0.02 0.01 0.21 0.76 -0.39 -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 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.02 -0.02 -0.00 -0.03 -0.02 -0.01 -0.05 0.02 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.14 0.24 0.22 0.17 0.04 0.37 0.22 0.07 0.51 -0.25 0.41 0.39 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.03 -0.02 0.01 0.00 0.03 -0.02 -0.01 -0.05 -0.02 0.03 0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -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 -0.17 0.28 0.25 -0.15 -0.04 -0.35 0.25 0.07 0.56 0.22 -0.36 -0.34 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.05 -0.02 -0.00 0.00 -0.00 0.01 0.04 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.63 -0.55 0.26 0.04 -0.04 0.02 -0.12 -0.41 0.21 -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 0.01 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 -0.06 0.06 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 0.04 -0.02 0.71 -0.63 0.29 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 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 -0.02 -0.08 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 0.21 -0.19 0.25 0.86 -0.18 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 -0.01 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 -0.05 0.04 -0.06 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 -0.01 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 0.51 -0.47 0.61 -0.35 0.07 -0.11 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 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 -0.05 -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 -0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.64 0.50 -0.58 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 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 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 34.96885 15.99491 15.99491 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 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 406.07252 0.99998 0.00264 -0.00596 -0.00208 0.99574 0.09217 0.00618 -0.09215 0.99573 asymmetric 1 0.01977 0.00308 0.00300 0.41185 0.06424 0.06253 911279.6 21.60 40.79 46.02 53.93 61.59 78.14 91.42 123.51 141.03 173.88 204.80 211.50 254.26 266.27 297.87 343.24 352.64 384.61 394.17 420.60 467.67 495.73 517.55 551.19 573.76 600.41 614.23 623.05 651.35 666.33 680.58 731.64 765.27 852.28 884.89 896.18 901.97 924.17 940.21 947.07 993.62 1000.50 1014.89 1041.95 1059.02 1079.06 1165.36 1189.20 1190.40 1207.32 1228.59 1250.11 1259.14 1260.92 1282.70 1294.15 1314.37 1334.87 1385.38 1390.41 1400.02 1413.78 1414.54 1422.45 1449.04 1478.15 1484.30 1524.96 1539.68 1564.09 1566.21 1609.18 1617.92 1630.07 1646.05 1668.21 1677.29 1696.18 1702.61 1739.18 1747.45 1773.19 1790.94 1803.15 1808.41 1856.33 1890.22 1893.70 1900.08 1911.22 1944.56 1977.25 1992.39 2017.99 2021.85 2041.33 2048.60 2052.00 2090.79 2106.21 2119.01 2136.93 2162.55 2164.23 2174.93 2267.45 2281.92 2302.61 2329.52 2334.90 2356.64 4350.71 4362.25 4367.61 4461.61 4473.34 4489.23 4510.93 4577.52 4593.52 4595.34 4596.00 4613.11 4614.83 4617.64 4626.18 4731.92 4740.55 5149.57 0.347088 0.370545 0.371489 0.290779 -2045.070165 -2045.046708 -2045.045764 -2045.126474 232.521 90.411 169.869 0.000 0.000 0.000 0.889 2.981 43.895 0.889 2.981 36.517 230.743 84.450 89.457 1 0.593 1.986 7.204 2 0.593 1.984 5.942 3 0.594 1.983 5.702 4 0.594 1.982 5.388 5 0.595 1.980 5.125 6 0.596 1.976 4.654 7 0.597 1.972 4.344 8 0.601 1.959 3.753 9 0.603 1.951 3.493 10 0.609 1.932 3.087 11 0.616 1.911 2.772 12 0.617 1.906 2.711 13 0.628 1.871 2.363 14 0.631 1.860 2.277 15 0.641 1.830 2.070 16 0.657 1.782 1.814 17 0.660 1.771 1.766 18 0.672 1.733 1.613 19 0.676 1.721 1.571 20 0.688 1.688 1.460 21 0.709 1.625 1.285 22 0.723 1.586 1.191 23 0.734 1.555 1.123 24 0.752 1.506 1.027 25 0.765 1.473 0.967 26 0.780 1.433 0.901 27 0.789 1.412 0.869 28 0.794 1.398 0.849 29 0.811 1.355 0.788 30 0.821 1.332 0.757 31 0.830 1.310 0.729 32 0.864 1.231 0.637 33 0.887 1.179 0.583 34 0.950 1.048 0.463 35 0.975 1.000 0.425 0.794759e+26 25.900235 59.637496 0.115803e+11 10.063719 23.172570 0.100000e+01 0.000000 0.000000 0.321632e+09 8.507359 19.588919 0.213381e+08 7.329157 16.876007 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -25.1119 -4.9147 1.0917 25.6116 -25.1066 -145.9266 -158.4485 42.9262 -11.5820 8.3155 84.7206 -36.0994 -48.6213 42.9262 -11.5820 8.3155 -1178.9789 -31.3805 17.2894 -151.1758 -244.8397 34.2083 -12.7287 -1.7670 15.1203 15.6607 -12670.6963 -1795.1629 -1508.2612 1906.2084 -123.6124 195.6582 -38.0293 -74.3887 24.7588 -2766.2951 -3042.7747 -546.5017 166.8766 -79.2006 1.8779 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2045.4172534 2.563E-9 4.762E-6 0.3470881 0.3705453 -2045.0467081 -2045.0457639 -2045.1264741 59.9006728,-29.1610471,-30.7396257,-4.6677355,37.0486077,-6.487511 C01 [X(C19H18Cl2N3O3)] -9.7844246 0.2499298 -2.3949372 -0.1734382 0.0338553 -0.0719605 0.0546048 -0.0806379 0.0598997 -0.1622472 0.0327975 -1.0019829 -0.8143814 -0.0383081 0.4520079 -0.0370073 -0.1431341 0.0208642 0.5109823 0.0285342 -0.4135245 -1.0326036 -0.4767587 -0.0851926 -0.4659683 -1.4297676 -0.18922 -0.1395967 -0.1169945 -0.7576931 -0.9179505 -0.2598836 0.1254121 -0.2425897 -1.215239 0.1534813 0.1588863 0.0984394 -0.8210866 -3.1434497 -0.1617182 0.094192 -0.157903 -0.3553037 0.0103228 0.0570593 0.0053878 -0.728923 -0.4381287 -0.0851863 -0.2693504 0.075977 -0.1820023 0.0222357 -0.1635767 0.0258601 -0.118981 -0.1918576 0.007483 0.066185 -0.1098483 -0.2589468 -0.0778452 -0.3130988 -0.0269322 -0.4106099 -0.8049957 0.0117506 -0.3329418 -0.0891224 -0.2610627 -0.1048341 -0.2346008 -0.0995302 -0.5150694 1.6149443 0.2862384 0.0160536 0.2011395 1.2761388 -0.0532854 0.1673012 0.0974719 1.0491181 0.6541204 0.3616852 -0.0045978 0.2979019 0.9726807 0.1056115 -0.1077634 -0.2010341 0.2835738 0.559649 -0.0118441 0.1930748 -0.0011874 -0.0000362 0.0606088 0.2225417 -0.0181773 0.1894009 0.395644 0.0202454 0.018116 0.1360049 0.8453145 -0.1681632 0.0689737 0.0571985 0.2594769 -0.5446249 -0.0676367 0.0042092 0.0848391 -0.2062076 0.0799464 -0.015134 0.0529893 -0.5534597 0.0649136 0.0594586 0.0178565 0.017883 -0.1109373 -0.0367368 0.0049917 -0.0478951 0.07702 0.6148362 0.0283596 0.0946753 0.0387042 -0.0227871 -0.055743 0.1210085 -0.0937201 1.4044124 0.1000543 -0.0057709 0.1912962 0.021231 -0.1336595 0.0016712 0.1711014 -0.0076716 0.201673 -0.621399 -0.0309771 -0.0761105 -0.0144809 -0.1546558 0.0128818 -0.5639603 -0.0138043 -0.4623472 -0.6037843 -0.0228173 -0.1090491 -0.026027 -0.1932984 -0.0155891 0.1441297 0.0063552 0.0112801 2.4737309 0.1194529 0.3179631 0.1149243 0.1562991 0.0057019 0.8719008 0.0394033 0.4681338 0.6873638 0.0419706 0.424362 0.0949877 0.2660805 0.0110387 0.4039687 -0.0544938 0.3259928 0.2048717 0.0041199 -0.0762915 -0.0005546 0.223712 0.1479003 0.0261184 0.1881057 0.5385423 1.5627173 0.0765848 -0.5285476 0.0823555 0.2934928 -0.020266 -1.0367639 -0.0521051 0.3671452 -0.2274266 0.0156305 -0.0315218 0.0532217 -0.0356615 -0.0663118 0.0689816 0.0068087 -0.0913535 -0.2200392 -0.0292554 -0.0346395 -0.0679442 -0.0430141 0.0654517 0.0569766 0.0008306 -0.0872525 -0.2442222 -0.0661308 0.0472857 -0.0386077 -0.0186122 0.0513363 0.041169 0.0433567 -0.1667557 -0.2549502 0.0439777 0.0540738 0.021957 -0.0120725 -0.0372642 0.046142 -0.0311296 -0.1730468 1.0477875 0.0545543 -0.7142966 0.0516451 0.0933965 -0.0345295 -0.744142 -0.036654 0.4750233 -0.2254247 -0.0164556 -0.0732781 0.0357339 -0.0378259 0.01204 -0.0722445 0.0126923 -0.0036717 0.0385171 -0.0109619 -0.0253929 -0.0568902 0.1279086 -0.0033349 -0.0104271 0.0664691 0.0194128 0.0428841 0.0761094 -0.0070673 -0.0248381 0.0789885 -0.0389124 -0.0332377 -0.0389686 0.0757009 -0.0482612 -0.0639363 0.1003223 -0.0255206 0.0527225 0.0137369 0.0663131 0.0418298 0.0549627 -0.0754901 0.1061572 -0.1078877 0.038421 -0.0534494 0.0426312 -0.0654058 0.0343188 0.0136829 0.0077201 -0.1009962 0.065965 -0.0865675 -0.0593245 0.0309159 0.0680508 0.0648351 0.0702176 -0.1162548 0.0619463 -0.0625797 0.0060034 0.0585932 -0.0243493 -0.0916154 -0.0126243 0.0523267 0.0992318 0.0407482 -0.0016279 0.0096002 0.0565773 0.0040572 -0.0036889 -0.0535959 -0.1545849 0.0943621 0.0035782 0.0698097 -0.002391 0.16403 0.0162793 0.0762795 0.0198051 0.0590008 0.1182954 -0.0069146 0.0257328 -0.0091591 0.1898012 0.0018247 0.0885268 0.0087513 0.0781699 0.1003407 -0.0067375 -0.0441761 -0.0050622 0.1934278 0.0047846 -0.0488441 0.0020431 -0.0216697 0.1898372 -0.0256989 -0.0528636 -0.0088356 0.2164946 0.0053685 -0.0289607 -0.0036817 0.2435132 0.2023023 -0.0096241 -0.019753 -0.0171103 0.1978761 -0.0251563 -0.0207025 -0.0177372 0.151734 0.1158718 -0.0598202 0.0628031 -0.0638424 0.0249822 0.0339668 0.0662418 0.0365869 0.1368388 0.1075667 0.0621034 0.0674914 0.0653812 0.0376401 -0.0365416 0.0724784 -0.0360579 0.1342137 0.0883055 0.0585608 0.0523873 0.0493281 0.0458271 -0.0347594 0.066724 -0.0408783 0.145095 0.0972594 -0.0563374 0.045161 -0.0485762 0.0336778 0.0322203 0.0597996 0.0372718 0.1505309 0.4155554 0.0391995 0.1226897 0.0481897 0.4019743 0.0160645 0.1493635 -0.0044566 0.4458195 443.1362514|8.4685034|289.8571824|-24.0635502|3.6017655|344.6985971 -0.000004842 0.000003839 0.000005595 -0.000000254 -0.000002361 -0.000004665 0.000012981 0.000004684 0.000003016 0.000006640 -0.000003198 0.000005053 0.000004147 -0.000009812 -0.000002702 -0.000003735 0.000016076 0.000002798 0.000004313 0.000004932 0.000008183 -0.000002040 -0.000010195 0.000008955 -0.000004193 -0.000006857 -0.000006342 -0.000008142 0.000006362 0.000004729 0.000003526 0.000005995 0.000001917 -0.000002899 0.000001018 -0.000002534 -0.000003493 0.000004581 0.000002365 -0.000001081 0.000005824 -0.000000492 -0.000003271 -0.000004384 -0.000013609 0.000002322 -0.000005682 0.000000338 0.000001827 -0.000001664 0.000001227 -0.000001514 -0.000002700 0.000001315 0.000003996 0.000000281 -0.000001294 0.000002075 -0.000007791 -0.000004618 -0.000001167 0.000002058 0.000012181 -0.000004773 -0.000001885 0.000000092 0.000001161 -0.000004075 -0.000002724 0.000002382 -0.000001157 -0.000003942 -0.000002469 -0.000006572 -0.000003012 0.000001893 -0.000001911 -0.000002588 0.000006899 0.000001027 -0.000011005 -0.000000051 -0.000000605 0.000002323 -0.000001610 0.000006139 0.000002717 0.000000708 0.000001458 0.000004814 -0.000000346 -0.000002154 0.000003762 -0.000001966 0.000000110 -0.000000431 -0.000002203 0.000000333 -0.000001774 0.000000183 -0.000002673 -0.000002698 -0.000002552 0.000002631 -0.000003557 -0.000000310 -0.000001622 0.000001784 0.000000080 0.000000210 -0.000001025 0.000002101 -0.000003170 0.000000120 -0.000002870 0.000001993 0.000005606 0.000000458 0.000001771 0.000007404 -0.000000989 -0.000003564 -0.000004559 0.000001841 -0.000002813 -0.000000229 -0.000001496 -0.000002311 -0.000006447 0.000000237 -0.000001451 -0.000002753 -0.000001503 0.000019288 -0.000003295 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:45nClClOOONN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s8;/rC:-.1963,.0928,-1.8894;7.6595,.3623,-1.2406;-2.7149,-1.1217,-.7039;-3.3707,-.5047,1.3795;2.8695,.1034,2.209;-4.3388,1.1744,-.7094;-5.4165,1.5061,.0631;-6.0539,.737,-1.8913;-2.5187,-.143,.3119;-3.5563,-2.1913,-.1865;-2.9768,1.241,-.1877;-3.5206,-1.9328,1.3138;-1.0504,-.082,.748;-3.0164,-3.5313,-.6323;.0298,.0198,-.1346;-.7485,-.0986,2.1163;1.3494,.0811,.3066;.5534,-.0394,2.5866;1.6052,.0473,1.6753;-4.7178,.704,-1.8867;-6.452,1.235,-.6815;3.971,.164,1.3565;4.5661,-1.0178,.9307;4.4865,1.4052,1.0026;5.7039,-.9599,.1292;5.6244,1.4695,.2014;6.2165,.2846,-.2255;-4.5698,-2.0295,-.5701;-2.3264,1.5973,-.9824;-2.9716,1.9512,.6361;-4.4427,-2.1989,1.8281;-2.6662,-2.4283,1.7881;-3.6434,-4.3343,-.2332;-1.9936,-3.6707,-.2732;-3.0205,-3.605,-1.7224;-1.5644,-.1639,2.8239;2.1569,.1554,-.4085;.7674,-.0584,3.6482;-4.0721,.3606,-2.6771;-7.482,1.3805,-.4004;4.1429,-1.9707,1.2247;4.0022,2.3091,1.3522;6.1824,-1.8702,-.209;6.0417,2.4275,-.0819;-6.6534,.4467,-2.6582; Gaussian 16 6-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H18Cl2N3O3)] 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:45nClClOOONN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s8;/rC:-.1963,.0928,-1.8894;7.6595,.3623,-1.2406;-2.7149,-1.1217,-.7039;-3.3707,-.5047,1.3795;2.8695,.1034,2.209;-4.3388,1.1744,-.7094;-5.4165,1.5061,.0631;-6.0539,.737,-1.8913;-2.5187,-.143,.3119;-3.5563,-2.1913,-.1865;-2.9768,1.241,-.1877;-3.5206,-1.9328,1.3138;-1.0504,-.082,.748;-3.0164,-3.5313,-.6323;.0298,.0198,-.1346;-.7485,-.0986,2.1163;1.3494,.0811,.3066;.5534,-.0394,2.5866;1.6052,.0473,1.6753;-4.7178,.704,-1.8867;-6.452,1.235,-.6815;3.971,.164,1.3565;4.5661,-1.0178,.9307;4.4865,1.4052,1.0026;5.7039,-.9599,.1292;5.6244,1.4695,.2014;6.2165,.2846,-.2255;-4.5698,-2.0295,-.5701;-2.3264,1.5973,-.9824;-2.9716,1.9512,.6361;-4.4427,-2.1989,1.8281;-2.6662,-2.4283,1.7881;-3.6434,-4.3343,-.2332;-1.9936,-3.6707,-.2732;-3.0205,-3.605,-1.7224;-1.5644,-.1639,2.8239;2.1569,.1554,-.4085;.7674,-.0584,3.6482;-4.0721,.3606,-2.6772;-7.482,1.3805,-.4004;4.1429,-1.9707,1.2247;4.0022,2.3091,1.3522;6.1824,-1.8702,-.209;6.0417,2.4275,-.0819;-6.6534,.4467,-2.6582; 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 difenoconazole_RR CONF12 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 745 A 718 A 718 1150 745 105 105 2714.4689715708 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 -0.0524882535 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.887114 0.000000 3.037045 10.493668 0.000000 4.595617 11.370187 2.269614 0.000000 5.118232 5.908499 6.416453 6.324406 0.000000 4.441006 12.037417 2.812309 2.849586 7.850059 0.000000 5.749824 13.190500 3.846067 3.156223 8.673575 1.366842 0.000000 5.892962 13.733947 4.001719 4.409018 9.840811 2.128384 2.194842 0.000000 3.208577 10.308270 1.424140 1.412988 5.717721 2.468040 3.343456 4.257491 0.000000 4.405290 11.550947 1.455963 2.308944 7.231470 3.494869 4.146546 4.209488 2.349620 0.000000 3.456209 10.724295 2.432532 2.378830 6.420083 1.460002 2.466878 3.553182 1.541035 3.480901 0.000000 5.041335 11.695589 2.319134 1.437418 6.766165 3.797066 4.121273 4.880383 2.282822 1.522826 3.552944 0.000000 2.777730 8.945015 2.441163 2.441599 4.187435 3.809963 4.696180 5.715913 1.532894 3.406144 2.517277 3.138122 0.000000 4.761008 11.379956 2.429485 3.651435 7.478453 4.888619 5.623140 5.387953 3.552477 1.511880 4.793133 2.568450 4.203334 0.000000 1.770808 7.716989 3.026619 3.759160 3.682848 4.554997 5.648953 6.372771 2.592453 4.213294 3.245567 4.303079 1.398632 4.705055 0.000000 4.048094 9.065031 3.586990 2.753856 3.624830 4.742876 5.346116 6.701202 2.528089 4.191123 3.473895 3.419480 1.401312 4.947860 2.384597 0.000000 2.685474 6.502993 4.357336 4.875891 2.435233 5.880766 6.918696 7.750539 3.874636 5.428896 4.506217 5.365451 2.445548 5.743802 1.392777 2.776469 0.000000 4.540312 8.081113 4.762400 4.131895 2.350988 6.022519 6.663127 8.019453 3.824001 5.404641 4.668909 4.669346 2.440233 5.941223 2.771787 1.385563 2.418023 0.000000 3.994346 6.727281 5.068515 5.015132 1.373499 6.502903 7.350621 8.476925 4.347568 5.926031 5.088233 5.506822 2.815801 6.284105 2.399670 2.399056 1.392873 1.394301 0.000000 4.562592 12.398783 2.956999 3.734138 8.643043 1.323242 2.221089 1.336601 3.222921 3.552915 2.491174 4.316213 4.583541 4.733553 5.106603 5.694117 6.481473 6.953332 7.286895 0.000000 6.472824 14.149467 4.418168 4.094930 9.824751 2.114274 1.303872 1.367491 4.284426 4.513295 3.510120 4.754889 5.740634 5.875646 6.617360 6.491184 7.947968 7.834571 8.478383 2.177623 0.000000 5.282801 4.515385 7.113349 7.372182 1.394197 8.622189 9.570831 10.553527 6.580442 8.036696 7.198402 7.779680 5.064163 8.150734 4.216350 4.787520 2.825257 3.637932 2.390117 9.290079 10.674282 0.000000 5.645063 4.023386 7.462932 7.966040 2.401995 9.316248 10.333231 11.127803 7.165381 8.282392 7.952866 8.147357 5.696865 8.139701 4.773830 5.522296 3.455998 4.449823 3.233587 9.853551 11.361008 1.389956 0.000000 5.658140 4.023365 7.820266 8.094761 2.400994 8.992724 9.947973 10.950860 7.207373 8.890124 7.559362 8.680594 5.738766 9.128780 4.803570 5.559373 3.475433 4.479372 3.255527 9.672513 11.068655 1.389815 2.425353 0.000000 6.324186 2.729200 8.461454 9.171641 3.672845 10.301156 11.390754 12.050253 8.265103 9.347020 8.960949 9.351042 6.839162 9.123352 5.764088 6.806161 4.480658 5.780430 4.494941 10.744467 12.379030 2.402514 1.392930 2.799722 0.000000 6.336177 2.728920 8.779341 9.284229 3.672339 10.009034 11.041815 11.886919 8.301914 9.891213 8.612979 9.820600 6.874468 10.018271 5.789085 6.836603 4.495963 5.803482 4.511010 10.578548 12.110862 2.402546 2.799710 1.393141 2.431754 0.000000 6.627949 1.765911 9.054090 9.752654 4.142742 10.603783 11.700561 12.391278 8.762182 10.081628 9.243000 10.104396 7.340998 9.998667 6.193043 7.358161 4.900302 6.331169 4.993421 11.067701 12.712296 2.749473 2.399354 2.399383 1.391894 1.391723 0.000000 5.037078 12.478964 2.069477 2.750173 8.222847 3.215265 3.690300 3.406127 2.922988 1.095708 3.657871 2.158513 4.232739 2.161564 5.054273 5.054392 6.345106 6.338165 6.890917 3.037728 3.769863 9.026005 9.313446 9.812549 10.352864 10.805507 11.037137 0.000000 2.761055 10.065212 2.760679 3.329839 6.278049 2.074416 3.263512 3.932066 2.177335 4.062019 1.087007 4.377300 2.728045 5.186657 2.959510 3.868776 4.179938 4.869287 4.992296 2.708225 4.152442 6.868940 7.616074 7.098713 8.500580 8.039383 8.676221 4.284480 0.000000 4.187393 10.911719 3.362163 2.596863 6.325091 2.069547 2.550353 4.166902 2.166987 4.263717 1.087707 3.980770 2.799529 5.627528 3.651388 3.366696 4.719880 4.493644 5.064736 3.311983 3.789780 7.205086 8.106691 7.486978 9.164893 8.620388 9.377690 4.455936 1.777961 0.000000 6.091272 12.745129 3.249101 2.054434 7.675524 4.222461 4.217932 5.004932 3.198055 2.200947 4.247989 1.088786 4.141954 3.140542 5.364550 4.259274 6.407994 5.495456 6.453310 4.722581 4.703929 8.751941 9.130105 9.664417 10.362177 10.837392 11.135714 2.407482 5.175831 4.561680 0.000000 5.097095 11.116648 2.814164 2.088856 6.101696 4.691944 5.100902 5.918880 2.724627 2.178784 4.178975 1.095632 3.032811 2.682810 4.118101 3.035267 4.961612 4.087854 4.938208 5.246377 5.818092 7.138586 7.418317 8.153139 8.658365 9.297546 9.503571 3.056697 4.898631 4.538778 1.791643 0.000000 5.850137 12.281122 3.377054 4.164197 8.250710 5.572809 6.110805 5.854718 4.373689 2.145227 5.615167 2.859282 5.076233 1.094140 5.697383 5.642796 6.686920 6.634014 7.098409 5.410475 6.253469 8.985571 8.930231 10.028101 9.944311 10.943655 10.888142 2.506740 6.122054 6.380802 3.073676 2.945022 0.000000 4.472813 10.506250 2.683902 3.827678 6.637311 5.400503 6.215214 6.207450 3.614271 2.153613 5.009860 2.805496 3.848515 1.092957 4.211076 4.474306 5.058417 5.277460 5.529074 5.400289 6.641519 7.275776 7.177488 8.329641 8.170766 9.202157 9.113302 3.068969 5.325932 5.778344 3.546763 2.498963 1.778703 0.000000 4.655922 11.403169 2.701446 4.399551 7.993710 5.060366 5.920524 5.299393 4.046725 2.155146 5.083418 3.502154 4.732392 1.092568 4.996474 5.673795 6.066309 6.637284 6.802945 4.634226 6.023656 8.518570 8.443249 9.427716 9.302679 10.207106 10.133704 2.492088 5.300349 6.036295 4.074984 3.719334 1.771272 1.777356 0.000000 4.914619 10.093410 3.832289 2.337812 4.484316 4.687521 5.024968 6.572742 2.687282 4.140092 3.610913 3.039102 2.140250 5.039152 3.365777 1.082020 3.858479 2.134725 3.377878 5.734755 6.175237 5.736028 6.472770 6.510952 7.792521 7.824589 8.369187 4.902243 4.262736 3.352720 3.662991 2.722931 5.573149 4.698261 5.884747 0.000000 2.781113 5.568994 5.045008 5.846940 2.713233 6.581980 7.707345 8.363882 4.740139 6.180307 5.251836 6.289741 3.417635 6.356433 2.148893 3.857458 1.081060 3.402853 2.158300 7.053143 8.680593 2.531098 2.995655 2.996691 3.756895 3.757980 4.065827 7.074441 4.744252 5.533278 7.355207 5.895968 7.336917 5.646514 6.532366 4.939465 0.000000 5.622904 8.460336 5.674298 4.740311 2.552681 6.825111 7.317273 8.823257 4.683671 6.160206 5.515618 5.229717 3.422949 6.685852 3.854877 2.155594 3.394836 1.083126 2.145976 7.829701 8.517009 3.945173 4.768152 4.792988 6.128994 6.148566 6.694479 7.082709 5.809974 5.204987 5.919448 4.567956 7.266570 6.004041 7.467892 2.475482 4.293348 0.000000 3.964082 11.819170 2.816555 4.206782 8.492708 2.146014 3.260113 2.164943 3.406023 3.603077 2.858668 4.635940 4.588871 4.521417 4.837982 5.850956 6.194638 7.018722 7.160536 1.076840 3.226616 9.000055 9.462273 9.374451 10.256180 10.175299 10.576940 3.224948 2.729285 3.836486 5.194790 5.449108 5.310271 5.133319 4.212379 6.068410 6.632414 7.975377 0.000000 7.546987 15.198906 5.392441 4.860530 10.751446 3.165100 2.120558 2.162468 5.240484 5.311802 4.512392 5.441419 6.695003 6.642401 7.638682 7.339012 8.954485 8.689448 9.416085 3.210587 1.077554 11.650709 12.356394 12.050448 13.402461 13.120479 13.743407 4.487535 5.192928 4.663049 5.197684 6.518277 6.886358 7.460145 6.819723 6.913724 9.716429 9.301344 4.225083 0.000000 5.725761 4.887346 7.174237 7.656890 2.625349 9.250503 10.238202 11.000763 6.967866 7.830539 7.937272 7.664172 5.546648 7.559050 4.767355 5.312828 3.585581 4.297610 3.273493 9.764566 11.232197 2.145665 1.083339 3.400623 2.158348 3.882911 3.389605 8.895829 7.710618 8.145204 8.609818 6.847736 8.266671 6.541386 7.916431 6.196449 3.336429 4.574326 9.388588 12.206989 0.000000 5.748714 4.887498 7.817748 7.891693 2.623445 8.666611 9.540433 10.682625 7.043962 8.930400 7.226267 8.636474 5.622408 9.343942 4.819900 5.380558 3.618645 4.351277 3.311527 9.439544 10.704239 2.145342 3.400524 1.083356 3.882933 2.158781 3.389761 9.797856 6.782928 7.019615 9.584652 8.191534 10.251966 8.622585 9.682350 6.266538 3.338211 4.619636 9.231821 11.654260 4.284019 0.000000 6.882200 2.868718 8.942413 9.780065 4.551577 10.964258 12.083385 12.623597 8.886152 9.743978 9.673181 9.822004 7.511774 9.357139 6.436762 7.522160 5.237421 6.546173 5.308334 11.324956 13.018946 3.388016 2.153556 3.882287 1.082591 3.410767 2.155125 10.759422 9.220648 9.955523 10.823595 9.088351 10.130049 8.372112 9.486444 8.492526 4.510811 6.890735 10.780654 14.047041 2.494974 4.965515 0.000000 6.901457 2.867935 9.468913 9.966254 4.551087 10.474598 11.496079 12.346465 8.946618 10.651967 9.096770 10.601770 7.568575 10.856250 6.476252 7.570954 5.260541 6.582338 5.332521 11.045023 12.564749 3.388224 3.882324 2.154027 3.410690 1.082641 2.154780 11.519797 8.457167 9.054312 11.617798 10.144096 11.812869 10.089054 11.009290 8.544677 4.512282 6.921780 10.644001 13.567865 4.965543 2.495945 4.301839 0.000000 6.512369 14.383180 4.668122 5.290021 10.700173 3.112071 3.171345 1.015765 5.124959 4.760388 4.500212 5.590493 6.578399 5.758228 7.156566 7.613200 8.542222 8.926541 9.335061 2.099581 2.137571 11.361227 11.870250 11.765098 12.745666 12.647839 13.098860 3.851436 4.780765 5.164490 5.658051 6.628182 6.148102 6.660019 5.521872 7.504994 9.097679 9.751677 2.582863 2.579947 11.725270 11.536679 13.271215 13.104430 0.000000 C19H18Cl2N3O3(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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:45nClClOOONN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s8;/rC:-.2957,-1.7534,.7816;7.5873,-1.5433,.6366;-2.788,-.0568,1.1471;-3.3192,1.4897,-.4268;2.9706,1.7419,-1.0379;-4.3384,-1.1206,-.9443;-5.3653,-.5725,-1.6608;-6.1233,-1.8951,-.0817;-2.511,.3556,-.1876;-3.6351,.9361,1.7924;-2.9505,-.7353,-1.1832;-3.5163,2.1245,.8476;-1.0215,.6655,-.3751;-3.1599,1.1755,3.2076;.0158,-.1879,.0148;-.652,1.8631,-1.0019;1.3571,.1306,-.1831;.673,2.2087,-1.2128;1.6799,1.3383,-.7974;-4.7903,-1.9141,.0134;-6.4447,-1.0639,-1.1189;4.0293,.9341,-.6253;4.5655,1.1131,.6445;4.5645,.0112,-1.5161;5.6629,.3502,1.0368;5.6623,-.7546,-1.1295;6.1954,-.5749,.1434;-4.661,.5516,1.7829;-2.3301,-1.6219,-1.0805;-2.8821,-.3562,-2.2004;-4.4192,2.7299,.7866;-2.6549,2.7538,1.0977;-3.7906,1.9301,3.6871;-2.1251,1.5274,3.2096;-3.2209,.2564,3.7952;-1.4331,2.5381,-1.3261;2.1296,-.5549,.1365;.9393,3.1414,-1.6947;-4.1959,-2.4597,.7266;-7.4543,-.8579,-1.4341;4.1283,1.842,1.3163;4.1266,-.1041,-2.5003;6.0955,.4786,2.0208;6.0942,-1.4764,-1.8111;-6.7692,-2.4096,.5099; 0.4118497 0.0642350 0.0625334 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= 718 RedAO= T EigKep= 1.07D-06 NBF= 718 NBsUse= 715 1.00D-06 EigRej= 5.11D-07 NBFU= 715 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= 720 720 720 720 720 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2045.41725339122 -2045.41725339142 -0.000000000201 -2045.41725339 2 2.038548710729e+03 -1.021479878490e+04 3.416420251656e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414453558 LenY= 1413897788 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. PT1815.200S Wed Nov 6 10:29:29 2024 -101.56916 -101.56456 -19.18452 -19.16238 -19.15480 -14.46589 -14.44134 -14.40071 -10.31987 -10.31780 -10.29446 -10.26440 -10.26155 -10.25325 -10.25045 -10.24979 -10.24244 -10.23379 -10.20990 -10.20064 -10.20061 -10.19947 -10.19931 -10.19741 -10.19739 -10.19118 -10.17044 -9.48409 -9.47911 -7.24861 -7.24360 -7.23906 -7.23843 -7.23402 -7.23367 -1.16032 -1.12239 -1.10314 -1.02362 -1.00301 -0.92037 -0.91317 -0.90595 -0.86152 -0.84913 -0.83588 -0.78532 -0.78182 -0.77757 -0.76388 -0.74284 -0.71605 -0.70982 -0.68526 -0.66578 -0.64414 -0.64401 -0.63283 -0.62925 -0.61091 -0.59897 -0.56984 -0.56197 -0.55520 -0.53874 -0.53074 -0.52173 -0.51156 -0.50768 -0.50560 -0.50349 -0.49509 -0.47252 -0.46841 -0.45479 -0.45448 -0.44983 -0.44782 -0.44384 -0.43468 -0.43087 -0.42923 -0.42367 -0.40712 -0.40248 -0.39752 -0.39495 -0.38653 -0.37821 -0.37593 -0.37337 -0.37210 -0.36887 -0.35548 -0.34295 -0.34009 -0.33380 -0.32874 -0.32824 -0.30476 -0.29285 -0.28357 -0.27249 -0.25982 -0.25248 -0.06439 -0.04675 -0.03766 -0.03471 -0.03223 -0.02993 -0.01219 -0.00475 -0.00405 0.00271 0.00795 0.01034 0.01765 0.02038 0.02235 0.02602 0.02911 0.03105 0.03527 0.03660 0.04102 0.04638 0.04794 0.04999 0.05236 0.05621 0.06145 0.06374 0.06695 0.06972 0.07226 0.07395 0.08036 0.08162 0.08491 0.08689 0.08952 0.09107 0.09728 0.10098 0.10217 0.10408 0.10603 0.10616 0.11216 0.11274 0.11508 0.11787 0.11980 0.12236 0.12758 0.12854 0.13216 0.13440 0.13575 0.13754 0.14057 0.14253 0.14481 0.14598 0.14851 0.15371 0.15577 0.16015 0.16292 0.16609 0.16795 0.16936 0.17191 0.17544 0.17719 0.18136 0.18278 0.18532 0.18637 0.18926 0.19068 0.19218 0.19404 0.19560 0.19773 0.19905 0.20129 0.20474 0.20557 0.20770 0.21008 0.21186 0.21322 0.21686 0.22056 0.22276 0.22415 0.22645 0.23132 0.23434 0.23500 0.23601 0.23944 0.24294 0.24339 0.24434 0.25287 0.25332 0.25413 0.25788 0.26412 0.26556 0.26669 0.27033 0.27260 0.27568 0.27712 0.28057 0.28196 0.28645 0.28813 0.29150 0.29216 0.29423 0.29714 0.30208 0.30479 0.30884 0.30977 0.31137 0.31792 0.32041 0.32617 0.32776 0.33176 0.33401 0.33936 0.34073 0.34198 0.34915 0.35831 0.36008 0.36283 0.36869 0.37242 0.37935 0.38060 0.38492 0.38767 0.39754 0.40272 0.40784 0.41197 0.41428 0.43108 0.43603 0.44056 0.44372 0.44815 0.45078 0.45206 0.45979 0.46276 0.46467 0.47131 0.48076 0.48171 0.48750 0.49402 0.49931 0.50309 0.51361 0.52127 0.52998 0.53280 0.53923 0.54351 0.54710 0.55357 0.56302 0.56630 0.57328 0.57585 0.57872 0.58221 0.58498 0.58940 0.59213 0.59861 0.60200 0.60534 0.61172 0.61467 0.61880 0.62305 0.63009 0.63840 0.64108 0.64469 0.65183 0.65321 0.65852 0.66721 0.66859 0.67233 0.67774 0.68516 0.68632 0.68950 0.69304 0.69704 0.69789 0.70197 0.70882 0.71249 0.71561 0.72000 0.72496 0.72783 0.73360 0.74007 0.74677 0.74836 0.74899 0.75147 0.75719 0.77460 0.77709 0.78034 0.78754 0.79448 0.79573 0.80455 0.81051 0.82337 0.83293 0.83417 0.84210 0.84821 0.85032 0.85230 0.85716 0.85925 0.86256 0.86485 0.87040 0.87270 0.87622 0.87935 0.88767 0.89142 0.90154 0.90668 0.90955 0.91203 0.93221 0.93385 0.93690 0.94101 0.94911 0.95176 0.95963 0.96566 0.96937 0.97676 0.98329 0.99109 0.99537 0.99718 0.99965 1.00694 1.01171 1.01877 1.02937 1.04137 1.04861 1.05122 1.06062 1.06567 1.07451 1.08893 1.09381 1.09647 1.10453 1.11205 1.12099 1.12392 1.14166 1.14360 1.15055 1.16028 1.16941 1.17839 1.19511 1.20276 1.21289 1.23342 1.23706 1.24861 1.25480 1.26823 1.27691 1.28296 1.28954 1.29475 1.30468 1.30742 1.31631 1.32339 1.33996 1.34770 1.36908 1.37423 1.38434 1.39668 1.40919 1.43985 1.45267 1.45791 1.46751 1.47127 1.47795 1.48375 1.49472 1.50026 1.50414 1.51679 1.52517 1.53236 1.53462 1.54111 1.54968 1.55346 1.56511 1.57417 1.57967 1.58371 1.59339 1.59670 1.60358 1.60899 1.61068 1.61562 1.61914 1.62430 1.62953 1.63740 1.64834 1.64893 1.65850 1.67009 1.67729 1.68031 1.68849 1.69193 1.70037 1.70246 1.72099 1.72188 1.72582 1.73480 1.74177 1.74395 1.75079 1.75831 1.76277 1.77092 1.78249 1.79139 1.79910 1.81442 1.81863 1.83880 1.84482 1.85757 1.87198 1.88497 1.88797 1.89501 1.89658 1.89962 1.90768 1.91987 1.92872 1.93372 1.93901 1.94626 1.95153 1.95739 1.96618 1.96955 1.98747 1.99650 2.00207 2.00960 2.02363 2.02775 2.03590 2.05422 2.06013 2.06944 2.07007 2.08006 2.08527 2.08969 2.10098 2.12010 2.12290 2.15010 2.16971 2.17923 2.18838 2.19748 2.20451 2.21771 2.22022 2.22926 2.23901 2.24705 2.26039 2.26883 2.28043 2.28765 2.30493 2.31242 2.31713 2.33114 2.34672 2.35344 2.36683 2.37304 2.39340 2.39632 2.40683 2.42794 2.42903 2.44646 2.47081 2.47600 2.48376 2.49147 2.51343 2.52072 2.52432 2.52994 2.54571 2.55708 2.56984 2.57792 2.58847 2.59446 2.60978 2.62172 2.63103 2.63533 2.64557 2.64961 2.65814 2.66861 2.67738 2.68047 2.68192 2.69060 2.70087 2.71478 2.71917 2.72104 2.73259 2.74235 2.75121 2.76140 2.76623 2.77315 2.77537 2.77948 2.79241 2.80274 2.80491 2.81615 2.82079 2.82164 2.82867 2.84647 2.85609 2.86132 2.86785 2.87550 2.87843 2.88537 2.89872 2.90184 2.91776 2.92364 2.93252 2.93705 2.94861 2.97712 2.98722 2.99583 3.02576 3.03801 3.04812 3.06869 3.08147 3.08829 3.10458 3.11212 3.12401 3.13437 3.14013 3.16624 3.17991 3.18960 3.20465 3.21379 3.22180 3.24702 3.29439 3.31115 3.33355 3.34772 3.38432 3.39506 3.41862 3.43013 3.44363 3.45768 3.46564 3.48843 3.52174 3.52855 3.55559 3.61555 3.62846 3.64468 3.66679 3.67277 3.73813 3.77587 3.79876 3.80706 3.81114 3.81582 3.83023 3.83122 3.84322 3.87746 3.95244 3.96919 3.98456 4.05289 4.08596 4.09529 4.11631 4.12376 4.14036 4.15123 4.16544 4.18693 4.23428 4.25592 4.33077 4.34859 4.52879 4.74012 4.82170 4.84450 4.87922 5.00412 5.13556 5.20205 5.24944 5.41972 5.43193 5.44126 5.50968 5.54247 5.75681 5.88220 9.77108 9.83464 23.53909 23.55391 23.73870 23.82251 23.86077 23.87924 23.89243 23.89693 23.90139 23.91503 23.95033 23.95519 23.97057 24.03163 24.03554 24.07737 24.08088 24.16499 24.16770 25.82706 25.94067 26.11575 26.39625 26.59437 26.76204 35.45053 35.49755 35.61710 49.96329 49.97446 49.99451 215.76253 215.84065 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 Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.433363 0.325791 0.088418 0.002953 -0.015067 0.265652 -0.085540 -0.171312 -0.336763 0.154424 -0.956290 -0.159578 0.670500 -0.678162 -0.045922 -0.138473 0.328979 -0.496276 -1.207995 0.085679 0.081725 -0.362792 -0.070260 -0.125381 -0.575628 -0.559005 0.792242 0.188863 0.257744 0.238612 0.204654 0.195457 0.172136 0.170486 0.168769 0.176237 0.207359 0.165788 0.258009 0.220419 0.172558 0.172715 0.187755 0.187690 0.409468 1.00000 -25.1119 -4.9147 1.0917 25.6116 -25.1066 -145.9266 -158.4485 42.9262 -11.5820 8.3155 84.7206 -36.0994 -48.6213 42.9262 -11.5820 8.3155 -1178.9789 -31.3805 17.2894 -151.1758 -244.8397 34.2083 -12.7287 -1.7670 15.1203 15.6607 -12670.6963 -1795.1629 -1508.2612 1906.2084 -123.6124 195.6582 -38.0293 -74.3887 24.7588 -2766.2951 -3042.7747 -546.5017 166.8766 -79.2006 1.8779 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON35 APULGAR 2024-11-06T00:00:00.000 0 Wavefunction difenoconazole_RR CONF12 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.4172534 RMSD=6.156e-10 Dipole=-9.7844246,0.2499298,-2.3949373 Quadrupole=59.9006726,-29.1610468,-30.7396258,-4.6677359,37.0486077,-6.4875111 PG=C01 [X(C19H18Cl2N3O3)] 0 -0.1962958699 0.0927741368 -1.8894249468 0 7.6594622999 0.3622587485 -1.2405669919 0 -2.7148824709 -1.1216615325 -0.7038839415 0 -3.3707171145 -0.504718979 1.3794816031 0 2.8694934379 0.103370303 2.2090040227 0 -4.3387736659 1.1744285388 -0.7094101138 0 -5.4165262518 1.5061064555 0.0630514404 0 -6.053941376 0.7369685904 -1.8912920254 0 -2.5187024464 -0.1429518026 0.3118995613 0 -3.5562599802 -2.1913249898 -0.1864546177 0 -2.9767873336 1.2410037647 -0.1877142511 0 -3.5206340413 -1.9327899422 1.313842297 0 -1.0504027457 -0.0819695492 0.747950947 0 -3.0163777146 -3.531303258 -0.6322861244 0 0.0298123153 0.0198380632 -0.1346267953 0 -0.7485182038 -0.0985741268 2.1162586031 0 1.3494472849 0.0810950289 0.3065514807 0 0.5534242956 -0.0394047767 2.5866088743 0 1.6051556595 0.047285069 1.6753338205 0 -4.7177532005 0.7040495426 -1.8867328129 0 -6.4519961854 1.2349651785 -0.6815058371 0 3.9710399514 0.1639730251 1.3565316258 0 4.5661049023 -1.0177721366 0.9306740225 0 4.4864647035 1.4052050415 1.0026036346 0 5.7039025327 -0.9598531943 0.1292273775 0 5.6243613623 1.4695273365 0.2014200473 0 6.21652456 0.2846347412 -0.2255063179 0 -4.5697841503 -2.0294986182 -0.5700658517 0 -2.3263531632 1.597310712 -0.9824244217 0 -2.9715741181 1.9512417721 0.6360831719 0 -4.4426887038 -2.1989250564 1.8280815393 0 -2.6662357759 -2.428274717 1.7880857955 0 -3.6433566784 -4.3342740812 -0.2331898735 0 -1.993558896 -3.6706816492 -0.2731625739 0 -3.0204584924 -3.6050363914 -1.7223559714 0 -1.5644098646 -0.1639144365 2.8239446062 0 2.1568732106 0.1553776694 -0.408456927 0 0.7674284362 -0.0584421046 3.6482118437 0 -4.0720770092 0.3606423932 -2.6771497921 0 -7.4820052404 1.3805087231 -0.4003999894 0 4.1429252746 -1.9707259048 1.224650259 0 4.0022457251 2.309083724 1.3521686809 0 6.1823971317 -1.8701568539 -0.2089935531 0 6.0416522562 2.4274999516 -0.0818950249 0 -6.6534361109 0.4467221379 -2.6581957481 Gaussian 16 6-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H18Cl2N3O3)] 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:45nClClOOONN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s8;/rC:-.1963,.0928,-1.8894;7.6595,.3623,-1.2406;-2.7149,-1.1217,-.7039;-3.3707,-.5047,1.3795;2.8695,.1034,2.209;-4.3388,1.1744,-.7094;-5.4165,1.5061,.0631;-6.0539,.737,-1.8913;-2.5187,-.143,.3119;-3.5563,-2.1913,-.1865;-2.9768,1.241,-.1877;-3.5206,-1.9328,1.3138;-1.0504,-.082,.748;-3.0164,-3.5313,-.6323;.0298,.0198,-.1346;-.7485,-.0986,2.1163;1.3494,.0811,.3066;.5534,-.0394,2.5866;1.6052,.0473,1.6753;-4.7178,.704,-1.8867;-6.452,1.235,-.6815;3.971,.164,1.3565;4.5661,-1.0178,.9307;4.4865,1.4052,1.0026;5.7039,-.9599,.1292;5.6244,1.4695,.2014;6.2165,.2846,-.2255;-4.5698,-2.0295,-.5701;-2.3264,1.5973,-.9824;-2.9716,1.9512,.6361;-4.4427,-2.1989,1.8281;-2.6662,-2.4283,1.7881;-3.6434,-4.3343,-.2332;-1.9936,-3.6707,-.2732;-3.0205,-3.605,-1.7224;-1.5644,-.1639,2.8239;2.1569,.1554,-.4085;.7674,-.0584,3.6482;-4.0721,.3606,-2.6772;-7.482,1.3805,-.4004;4.1429,-1.9707,1.2247;4.0022,2.3091,1.3522;6.1824,-1.8702,-.209;6.0417,2.4275,-.0819;-6.6534,.4467,-2.6582; 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 difenoconazole_RR CONF12 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 745 A 718 A 718 1150 745 105 105 2714.4689715708 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 -0.0524882535 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.887114 0.000000 3.037045 10.493668 0.000000 4.595617 11.370187 2.269614 0.000000 5.118232 5.908499 6.416453 6.324406 0.000000 4.441006 12.037417 2.812309 2.849586 7.850059 0.000000 5.749824 13.190500 3.846067 3.156223 8.673575 1.366842 0.000000 5.892962 13.733947 4.001719 4.409018 9.840811 2.128384 2.194842 0.000000 3.208577 10.308270 1.424140 1.412988 5.717721 2.468040 3.343456 4.257491 0.000000 4.405290 11.550947 1.455963 2.308944 7.231470 3.494869 4.146546 4.209488 2.349620 0.000000 3.456209 10.724295 2.432532 2.378830 6.420083 1.460002 2.466878 3.553182 1.541035 3.480901 0.000000 5.041335 11.695589 2.319134 1.437418 6.766165 3.797066 4.121273 4.880383 2.282822 1.522826 3.552944 0.000000 2.777730 8.945015 2.441163 2.441599 4.187435 3.809963 4.696180 5.715913 1.532894 3.406144 2.517277 3.138122 0.000000 4.761008 11.379956 2.429485 3.651435 7.478453 4.888619 5.623140 5.387953 3.552477 1.511880 4.793133 2.568450 4.203334 0.000000 1.770808 7.716989 3.026619 3.759160 3.682848 4.554997 5.648953 6.372771 2.592453 4.213294 3.245567 4.303079 1.398632 4.705055 0.000000 4.048094 9.065031 3.586990 2.753856 3.624830 4.742876 5.346116 6.701202 2.528089 4.191123 3.473895 3.419480 1.401312 4.947860 2.384597 0.000000 2.685474 6.502993 4.357336 4.875891 2.435233 5.880766 6.918696 7.750539 3.874636 5.428896 4.506217 5.365451 2.445548 5.743802 1.392777 2.776469 0.000000 4.540312 8.081113 4.762400 4.131895 2.350988 6.022519 6.663127 8.019453 3.824001 5.404641 4.668909 4.669346 2.440233 5.941223 2.771787 1.385563 2.418023 0.000000 3.994346 6.727281 5.068515 5.015132 1.373499 6.502903 7.350621 8.476925 4.347568 5.926031 5.088233 5.506822 2.815801 6.284105 2.399670 2.399056 1.392873 1.394301 0.000000 4.562592 12.398783 2.956999 3.734138 8.643043 1.323242 2.221089 1.336601 3.222921 3.552915 2.491174 4.316213 4.583541 4.733553 5.106603 5.694117 6.481473 6.953332 7.286895 0.000000 6.472824 14.149467 4.418168 4.094930 9.824751 2.114274 1.303872 1.367491 4.284426 4.513295 3.510120 4.754889 5.740634 5.875646 6.617360 6.491184 7.947968 7.834571 8.478383 2.177623 0.000000 5.282801 4.515385 7.113349 7.372182 1.394197 8.622189 9.570831 10.553527 6.580442 8.036696 7.198402 7.779680 5.064163 8.150734 4.216350 4.787520 2.825257 3.637932 2.390117 9.290079 10.674282 0.000000 5.645063 4.023386 7.462932 7.966040 2.401995 9.316248 10.333231 11.127803 7.165381 8.282392 7.952866 8.147357 5.696865 8.139701 4.773830 5.522296 3.455998 4.449823 3.233587 9.853551 11.361008 1.389956 0.000000 5.658140 4.023365 7.820266 8.094761 2.400994 8.992724 9.947973 10.950860 7.207373 8.890124 7.559362 8.680594 5.738766 9.128780 4.803570 5.559373 3.475433 4.479372 3.255527 9.672513 11.068655 1.389815 2.425353 0.000000 6.324186 2.729200 8.461454 9.171641 3.672845 10.301156 11.390754 12.050253 8.265103 9.347020 8.960949 9.351042 6.839162 9.123352 5.764088 6.806161 4.480658 5.780430 4.494941 10.744467 12.379030 2.402514 1.392930 2.799722 0.000000 6.336177 2.728920 8.779341 9.284229 3.672339 10.009034 11.041815 11.886919 8.301914 9.891213 8.612979 9.820600 6.874468 10.018271 5.789085 6.836603 4.495963 5.803482 4.511010 10.578548 12.110862 2.402546 2.799710 1.393141 2.431754 0.000000 6.627949 1.765911 9.054090 9.752654 4.142742 10.603783 11.700561 12.391278 8.762182 10.081628 9.243000 10.104396 7.340998 9.998667 6.193043 7.358161 4.900302 6.331169 4.993421 11.067701 12.712296 2.749473 2.399354 2.399383 1.391894 1.391723 0.000000 5.037078 12.478964 2.069477 2.750173 8.222847 3.215265 3.690300 3.406127 2.922988 1.095708 3.657871 2.158513 4.232739 2.161564 5.054273 5.054392 6.345106 6.338165 6.890917 3.037728 3.769863 9.026005 9.313446 9.812549 10.352864 10.805507 11.037137 0.000000 2.761055 10.065212 2.760679 3.329839 6.278049 2.074416 3.263512 3.932066 2.177335 4.062019 1.087007 4.377300 2.728045 5.186657 2.959510 3.868776 4.179938 4.869287 4.992296 2.708225 4.152442 6.868940 7.616074 7.098713 8.500580 8.039383 8.676221 4.284480 0.000000 4.187393 10.911719 3.362163 2.596863 6.325091 2.069547 2.550353 4.166902 2.166987 4.263717 1.087707 3.980770 2.799529 5.627528 3.651388 3.366696 4.719880 4.493644 5.064736 3.311983 3.789780 7.205086 8.106691 7.486978 9.164893 8.620388 9.377690 4.455936 1.777961 0.000000 6.091272 12.745129 3.249101 2.054434 7.675524 4.222461 4.217932 5.004932 3.198055 2.200947 4.247989 1.088786 4.141954 3.140542 5.364550 4.259274 6.407994 5.495456 6.453310 4.722581 4.703929 8.751941 9.130105 9.664417 10.362177 10.837392 11.135714 2.407482 5.175831 4.561680 0.000000 5.097095 11.116648 2.814164 2.088856 6.101696 4.691944 5.100902 5.918880 2.724627 2.178784 4.178975 1.095632 3.032811 2.682810 4.118101 3.035267 4.961612 4.087854 4.938208 5.246377 5.818092 7.138586 7.418317 8.153139 8.658365 9.297546 9.503571 3.056697 4.898631 4.538778 1.791643 0.000000 5.850137 12.281122 3.377054 4.164197 8.250710 5.572809 6.110805 5.854718 4.373689 2.145227 5.615167 2.859282 5.076233 1.094140 5.697383 5.642796 6.686920 6.634014 7.098409 5.410475 6.253469 8.985571 8.930231 10.028101 9.944311 10.943655 10.888142 2.506740 6.122054 6.380802 3.073676 2.945022 0.000000 4.472813 10.506250 2.683902 3.827678 6.637311 5.400503 6.215214 6.207450 3.614271 2.153613 5.009860 2.805496 3.848515 1.092957 4.211076 4.474306 5.058417 5.277460 5.529074 5.400289 6.641519 7.275776 7.177488 8.329641 8.170766 9.202157 9.113302 3.068969 5.325932 5.778344 3.546763 2.498963 1.778703 0.000000 4.655922 11.403169 2.701446 4.399551 7.993710 5.060366 5.920524 5.299393 4.046725 2.155146 5.083418 3.502154 4.732392 1.092568 4.996474 5.673795 6.066309 6.637284 6.802945 4.634226 6.023656 8.518570 8.443249 9.427716 9.302679 10.207106 10.133704 2.492088 5.300349 6.036295 4.074984 3.719334 1.771272 1.777356 0.000000 4.914619 10.093410 3.832289 2.337812 4.484316 4.687521 5.024968 6.572742 2.687282 4.140092 3.610913 3.039102 2.140250 5.039152 3.365777 1.082020 3.858479 2.134725 3.377878 5.734755 6.175237 5.736028 6.472770 6.510952 7.792521 7.824589 8.369187 4.902243 4.262736 3.352720 3.662991 2.722931 5.573149 4.698261 5.884747 0.000000 2.781113 5.568994 5.045008 5.846940 2.713233 6.581980 7.707345 8.363882 4.740139 6.180307 5.251836 6.289741 3.417635 6.356433 2.148893 3.857458 1.081060 3.402853 2.158300 7.053143 8.680593 2.531098 2.995655 2.996691 3.756895 3.757980 4.065827 7.074441 4.744252 5.533278 7.355207 5.895968 7.336917 5.646514 6.532366 4.939465 0.000000 5.622904 8.460336 5.674298 4.740311 2.552681 6.825111 7.317273 8.823257 4.683671 6.160206 5.515618 5.229717 3.422949 6.685852 3.854877 2.155594 3.394836 1.083126 2.145976 7.829701 8.517009 3.945173 4.768152 4.792988 6.128994 6.148566 6.694479 7.082709 5.809974 5.204987 5.919448 4.567956 7.266570 6.004041 7.467892 2.475482 4.293348 0.000000 3.964082 11.819170 2.816555 4.206782 8.492708 2.146014 3.260113 2.164943 3.406023 3.603077 2.858668 4.635940 4.588871 4.521417 4.837982 5.850956 6.194638 7.018722 7.160536 1.076840 3.226616 9.000055 9.462273 9.374451 10.256180 10.175299 10.576940 3.224948 2.729285 3.836486 5.194790 5.449108 5.310271 5.133319 4.212379 6.068410 6.632414 7.975377 0.000000 7.546987 15.198906 5.392441 4.860530 10.751446 3.165100 2.120558 2.162468 5.240484 5.311802 4.512392 5.441419 6.695003 6.642401 7.638682 7.339012 8.954485 8.689448 9.416085 3.210587 1.077554 11.650709 12.356394 12.050448 13.402461 13.120479 13.743407 4.487535 5.192928 4.663049 5.197684 6.518277 6.886358 7.460145 6.819723 6.913724 9.716429 9.301344 4.225083 0.000000 5.725761 4.887346 7.174237 7.656890 2.625349 9.250503 10.238202 11.000763 6.967866 7.830539 7.937272 7.664172 5.546648 7.559050 4.767355 5.312828 3.585581 4.297610 3.273493 9.764566 11.232197 2.145665 1.083339 3.400623 2.158348 3.882911 3.389605 8.895829 7.710618 8.145204 8.609818 6.847736 8.266671 6.541386 7.916431 6.196449 3.336429 4.574326 9.388588 12.206989 0.000000 5.748714 4.887498 7.817748 7.891693 2.623445 8.666611 9.540433 10.682625 7.043962 8.930400 7.226267 8.636474 5.622408 9.343942 4.819900 5.380558 3.618645 4.351277 3.311527 9.439544 10.704239 2.145342 3.400524 1.083356 3.882933 2.158781 3.389761 9.797856 6.782928 7.019615 9.584652 8.191534 10.251966 8.622585 9.682350 6.266538 3.338211 4.619636 9.231821 11.654260 4.284019 0.000000 6.882200 2.868718 8.942413 9.780065 4.551577 10.964258 12.083385 12.623597 8.886152 9.743978 9.673181 9.822004 7.511774 9.357139 6.436762 7.522160 5.237421 6.546173 5.308334 11.324956 13.018946 3.388016 2.153556 3.882287 1.082591 3.410767 2.155125 10.759422 9.220648 9.955523 10.823595 9.088351 10.130049 8.372112 9.486444 8.492526 4.510811 6.890735 10.780654 14.047041 2.494974 4.965515 0.000000 6.901457 2.867935 9.468913 9.966254 4.551087 10.474598 11.496079 12.346465 8.946618 10.651967 9.096770 10.601770 7.568575 10.856250 6.476252 7.570954 5.260541 6.582338 5.332521 11.045023 12.564749 3.388224 3.882324 2.154027 3.410690 1.082641 2.154780 11.519797 8.457167 9.054312 11.617798 10.144096 11.812869 10.089054 11.009290 8.544677 4.512282 6.921780 10.644001 13.567865 4.965543 2.495945 4.301839 0.000000 6.512369 14.383180 4.668122 5.290021 10.700173 3.112071 3.171345 1.015765 5.124959 4.760388 4.500212 5.590493 6.578399 5.758228 7.156566 7.613200 8.542222 8.926541 9.335061 2.099581 2.137571 11.361227 11.870250 11.765098 12.745666 12.647839 13.098860 3.851436 4.780765 5.164490 5.658051 6.628182 6.148102 6.660019 5.521872 7.504994 9.097679 9.751677 2.582863 2.579947 11.725270 11.536679 13.271215 13.104430 0.000000 C19H18Cl2N3O3(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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:45nClClOOONN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s8;/rC:-.2957,-1.7534,.7816;7.5873,-1.5433,.6366;-2.788,-.0568,1.1471;-3.3192,1.4897,-.4268;2.9706,1.7419,-1.0379;-4.3384,-1.1206,-.9443;-5.3653,-.5725,-1.6608;-6.1233,-1.8951,-.0817;-2.511,.3556,-.1876;-3.6351,.9361,1.7924;-2.9505,-.7353,-1.1832;-3.5163,2.1245,.8476;-1.0215,.6655,-.3751;-3.1599,1.1755,3.2076;.0158,-.1879,.0148;-.652,1.8631,-1.0019;1.3571,.1306,-.1831;.673,2.2087,-1.2128;1.6799,1.3383,-.7974;-4.7903,-1.9141,.0134;-6.4447,-1.0639,-1.1189;4.0293,.9341,-.6253;4.5655,1.1131,.6445;4.5645,.0112,-1.5161;5.6629,.3502,1.0368;5.6623,-.7546,-1.1295;6.1954,-.5749,.1434;-4.661,.5516,1.7829;-2.3301,-1.6219,-1.0805;-2.8821,-.3562,-2.2004;-4.4192,2.7299,.7866;-2.6549,2.7538,1.0977;-3.7906,1.9301,3.6871;-2.1251,1.5274,3.2096;-3.2209,.2564,3.7952;-1.4331,2.5381,-1.3261;2.1296,-.5549,.1365;.9393,3.1414,-1.6947;-4.1959,-2.4597,.7266;-7.4543,-.8579,-1.4341;4.1283,1.842,1.3163;4.1266,-.1041,-2.5003;6.0955,.4786,2.0208;6.0942,-1.4764,-1.8111;-6.7692,-2.4096,.5099; 0.4118497 0.0642350 0.0625334 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= 718 RedAO= T EigKep= 1.07D-06 NBF= 718 NBsUse= 715 1.00D-06 EigRej= 5.11D-07 NBFU= 715 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= 720 720 720 720 720 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2045.41725339122 -2045.41725339167 -0.000000000450 -2045.41725339 2 2.038548710729e+03 -1.021479878490e+04 3.416420251655e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414453558 LenY= 1413897788 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 4.6037 269.31 0.0374 0.000 105 106 0.70349 -2045.24807048 2 Singlet-A 4.8457 255.86 0.0431 0.000 103 106 -0.13946 103 107 -0.13265 103 110 0.13457 103 111 0.16529 105 107 0.60237 105 110 0.18061 3 Singlet-A 4.9978 248.08 0.0062 0.000 102 109 -0.18249 104 106 0.49602 104 107 0.42212 104 110 -0.11056 105 109 -0.11318 4 Singlet-A 5.0476 245.63 0.0056 0.000 102 109 0.17891 104 106 0.49843 104 107 -0.40313 104 111 -0.13418 105 109 0.12915 5 Singlet-A 5.1549 240.52 0.0243 0.000 103 106 0.62240 105 107 0.20908 105 110 -0.18932 6 Singlet-A 5.2010 238.38 0.0054 0.000 104 107 0.16581 105 109 0.67313 7 Singlet-A 5.2439 236.44 0.0674 0.000 103 106 0.26998 103 107 -0.16233 103 111 0.16071 105 107 -0.20786 105 108 -0.12505 105 110 0.51527 105 111 -0.18190 8 Singlet-A 5.3546 231.54 0.1517 0.000 101 106 0.62419 105 108 0.20305 105 111 -0.19925 9 Singlet-A 5.4075 229.28 0.0297 0.000 101 106 -0.26207 103 107 0.10991 105 108 0.60468 105 110 0.11212 105 111 -0.12636 10 Singlet-A 5.4672 226.78 0.0053 0.000 102 109 0.19336 104 107 0.28449 104 110 0.47548 104 111 -0.33518 105 111 0.10340 PT52681.400S Wed Nov 6 14:16:44 2024 -101.56916 -101.56456 -19.18452 -19.16238 -19.15480 -14.46589 -14.44134 -14.40071 -10.31987 -10.31780 -10.29446 -10.26440 -10.26155 -10.25325 -10.25045 -10.24979 -10.24244 -10.23379 -10.20990 -10.20064 -10.20061 -10.19947 -10.19931 -10.19741 -10.19739 -10.19118 -10.17044 -9.48409 -9.47911 -7.24861 -7.24360 -7.23906 -7.23843 -7.23402 -7.23367 -1.16032 -1.12239 -1.10314 -1.02362 -1.00301 -0.92037 -0.91317 -0.90595 -0.86152 -0.84913 -0.83588 -0.78532 -0.78182 -0.77757 -0.76388 -0.74284 -0.71605 -0.70982 -0.68526 -0.66578 -0.64414 -0.64401 -0.63283 -0.62925 -0.61091 -0.59897 -0.56984 -0.56197 -0.55520 -0.53874 -0.53074 -0.52173 -0.51156 -0.50768 -0.50560 -0.50349 -0.49509 -0.47252 -0.46841 -0.45479 -0.45448 -0.44983 -0.44782 -0.44384 -0.43468 -0.43087 -0.42923 -0.42367 -0.40712 -0.40248 -0.39752 -0.39495 -0.38653 -0.37821 -0.37593 -0.37337 -0.37210 -0.36887 -0.35548 -0.34295 -0.34009 -0.33380 -0.32874 -0.32824 -0.30476 -0.29285 -0.28357 -0.27249 -0.25982 -0.25248 -0.06439 -0.04675 -0.03766 -0.03471 -0.03223 -0.02993 -0.01219 -0.00475 -0.00405 0.00271 0.00795 0.01034 0.01765 0.02038 0.02235 0.02602 0.02911 0.03105 0.03527 0.03660 0.04102 0.04638 0.04794 0.04999 0.05236 0.05621 0.06145 0.06374 0.06695 0.06972 0.07226 0.07395 0.08036 0.08162 0.08491 0.08689 0.08952 0.09107 0.09728 0.10098 0.10217 0.10408 0.10603 0.10616 0.11216 0.11274 0.11508 0.11787 0.11980 0.12236 0.12758 0.12854 0.13216 0.13440 0.13575 0.13754 0.14057 0.14253 0.14481 0.14598 0.14851 0.15371 0.15577 0.16015 0.16292 0.16609 0.16795 0.16936 0.17191 0.17544 0.17719 0.18136 0.18278 0.18532 0.18637 0.18926 0.19068 0.19218 0.19404 0.19560 0.19773 0.19905 0.20129 0.20474 0.20557 0.20770 0.21008 0.21186 0.21322 0.21686 0.22056 0.22276 0.22415 0.22645 0.23132 0.23434 0.23500 0.23601 0.23944 0.24294 0.24339 0.24434 0.25287 0.25332 0.25413 0.25788 0.26412 0.26556 0.26669 0.27033 0.27260 0.27568 0.27712 0.28057 0.28196 0.28645 0.28813 0.29150 0.29216 0.29423 0.29714 0.30208 0.30479 0.30884 0.30977 0.31137 0.31792 0.32041 0.32617 0.32776 0.33176 0.33401 0.33936 0.34073 0.34198 0.34915 0.35831 0.36008 0.36283 0.36869 0.37242 0.37935 0.38060 0.38492 0.38767 0.39754 0.40272 0.40784 0.41197 0.41428 0.43108 0.43603 0.44056 0.44372 0.44815 0.45078 0.45206 0.45979 0.46276 0.46467 0.47131 0.48076 0.48171 0.48750 0.49402 0.49931 0.50309 0.51361 0.52127 0.52998 0.53280 0.53923 0.54351 0.54710 0.55357 0.56302 0.56630 0.57328 0.57585 0.57872 0.58221 0.58498 0.58940 0.59213 0.59861 0.60200 0.60534 0.61172 0.61467 0.61880 0.62305 0.63009 0.63840 0.64108 0.64469 0.65183 0.65321 0.65852 0.66721 0.66859 0.67233 0.67774 0.68516 0.68632 0.68950 0.69304 0.69704 0.69789 0.70197 0.70882 0.71249 0.71561 0.72000 0.72496 0.72783 0.73360 0.74007 0.74677 0.74836 0.74899 0.75147 0.75719 0.77460 0.77709 0.78034 0.78754 0.79448 0.79573 0.80455 0.81051 0.82337 0.83293 0.83417 0.84210 0.84821 0.85032 0.85230 0.85716 0.85925 0.86256 0.86485 0.87040 0.87270 0.87622 0.87935 0.88767 0.89142 0.90154 0.90668 0.90955 0.91203 0.93221 0.93385 0.93690 0.94101 0.94911 0.95176 0.95963 0.96566 0.96937 0.97676 0.98329 0.99109 0.99537 0.99718 0.99965 1.00694 1.01171 1.01877 1.02937 1.04137 1.04861 1.05122 1.06062 1.06567 1.07451 1.08893 1.09381 1.09647 1.10453 1.11205 1.12099 1.12392 1.14166 1.14360 1.15055 1.16028 1.16941 1.17839 1.19511 1.20276 1.21289 1.23342 1.23706 1.24861 1.25480 1.26823 1.27691 1.28296 1.28954 1.29475 1.30468 1.30742 1.31631 1.32339 1.33996 1.34770 1.36908 1.37423 1.38434 1.39668 1.40919 1.43985 1.45267 1.45791 1.46751 1.47127 1.47795 1.48375 1.49472 1.50026 1.50414 1.51679 1.52517 1.53236 1.53462 1.54111 1.54968 1.55346 1.56511 1.57417 1.57967 1.58371 1.59339 1.59670 1.60358 1.60899 1.61068 1.61562 1.61914 1.62430 1.62953 1.63740 1.64834 1.64893 1.65850 1.67009 1.67729 1.68031 1.68849 1.69193 1.70037 1.70246 1.72099 1.72188 1.72582 1.73480 1.74177 1.74395 1.75079 1.75831 1.76277 1.77092 1.78249 1.79139 1.79910 1.81442 1.81863 1.83880 1.84482 1.85757 1.87198 1.88497 1.88797 1.89501 1.89658 1.89962 1.90768 1.91987 1.92872 1.93372 1.93901 1.94626 1.95153 1.95739 1.96618 1.96955 1.98747 1.99650 2.00207 2.00960 2.02363 2.02775 2.03590 2.05422 2.06013 2.06944 2.07007 2.08006 2.08527 2.08969 2.10098 2.12010 2.12290 2.15010 2.16971 2.17923 2.18838 2.19748 2.20451 2.21771 2.22022 2.22926 2.23901 2.24705 2.26039 2.26883 2.28043 2.28765 2.30493 2.31242 2.31713 2.33114 2.34672 2.35344 2.36683 2.37304 2.39340 2.39632 2.40683 2.42794 2.42903 2.44646 2.47081 2.47600 2.48376 2.49147 2.51343 2.52072 2.52432 2.52994 2.54571 2.55708 2.56984 2.57792 2.58847 2.59446 2.60978 2.62172 2.63103 2.63533 2.64557 2.64961 2.65814 2.66861 2.67738 2.68047 2.68192 2.69060 2.70087 2.71478 2.71917 2.72104 2.73259 2.74235 2.75121 2.76140 2.76623 2.77315 2.77537 2.77948 2.79241 2.80274 2.80491 2.81615 2.82079 2.82164 2.82867 2.84647 2.85609 2.86132 2.86785 2.87550 2.87843 2.88537 2.89872 2.90184 2.91776 2.92364 2.93252 2.93705 2.94861 2.97712 2.98722 2.99583 3.02576 3.03801 3.04812 3.06869 3.08147 3.08829 3.10458 3.11212 3.12401 3.13437 3.14013 3.16624 3.17991 3.18960 3.20465 3.21379 3.22180 3.24702 3.29439 3.31115 3.33355 3.34772 3.38432 3.39506 3.41862 3.43013 3.44363 3.45768 3.46564 3.48843 3.52174 3.52855 3.55559 3.61555 3.62846 3.64468 3.66679 3.67277 3.73813 3.77587 3.79876 3.80706 3.81114 3.81582 3.83023 3.83122 3.84322 3.87746 3.95244 3.96919 3.98456 4.05289 4.08596 4.09529 4.11631 4.12376 4.14036 4.15123 4.16544 4.18693 4.23428 4.25592 4.33077 4.34859 4.52879 4.74012 4.82170 4.84450 4.87922 5.00412 5.13556 5.20205 5.24944 5.41972 5.43193 5.44126 5.50968 5.54247 5.75681 5.88220 9.77108 9.83464 23.53909 23.55391 23.73870 23.82251 23.86077 23.87924 23.89243 23.89693 23.90139 23.91503 23.95033 23.95519 23.97057 24.03163 24.03554 24.07737 24.08088 24.16499 24.16770 25.82706 25.94067 26.11575 26.39625 26.59437 26.76204 35.45053 35.49755 35.61710 49.96329 49.97446 49.99451 215.76253 215.84065 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 Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.433363 0.325791 0.088418 0.002953 -0.015067 0.265652 -0.085540 -0.171312 -0.336763 0.154424 -0.956290 -0.159578 0.670500 -0.678162 -0.045922 -0.138473 0.328979 -0.496276 -1.207995 0.085679 0.081725 -0.362792 -0.070260 -0.125381 -0.575628 -0.559005 0.792242 0.188863 0.257744 0.238612 0.204654 0.195457 0.172136 0.170486 0.168769 0.176237 0.207359 0.165788 0.258009 0.220419 0.172558 0.172715 0.187755 0.187690 0.409468 1.00000 -25.1119 -4.9147 1.0917 25.6116 -25.1066 -145.9266 -158.4485 42.9262 -11.5820 8.3155 84.7206 -36.0994 -48.6213 42.9262 -11.5820 8.3155 -1178.9789 -31.3805 17.2894 -151.1758 -244.8397 34.2083 -12.7287 -1.7670 15.1203 15.6607 -12670.6963 -1795.1629 -1508.2612 1906.2084 -123.6124 195.6582 -38.0293 -74.3887 24.7588 -2766.2951 -3042.7747 -546.5017 166.8766 -79.2006 1.8779 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON35 APULGAR 2024-11-06T00:00:00.000 0 Electronic spectrum difenoconazole_RR CONF12 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.4172534 RMSD=5.593e-10 PG=C01 [X(C19H18Cl2N3O3)] 0 -0.1962958699 0.0927741368 -1.8894249468 0 7.6594622999 0.3622587485 -1.2405669919 0 -2.7148824709 -1.1216615325 -0.7038839415 0 -3.3707171145 -0.504718979 1.3794816031 0 2.8694934379 0.103370303 2.2090040227 0 -4.3387736659 1.1744285388 -0.7094101138 0 -5.4165262518 1.5061064555 0.0630514404 0 -6.053941376 0.7369685904 -1.8912920254 0 -2.5187024464 -0.1429518026 0.3118995613 0 -3.5562599802 -2.1913249898 -0.1864546177 0 -2.9767873336 1.2410037647 -0.1877142511 0 -3.5206340413 -1.9327899422 1.313842297 0 -1.0504027457 -0.0819695492 0.747950947 0 -3.0163777146 -3.531303258 -0.6322861244 0 0.0298123153 0.0198380632 -0.1346267953 0 -0.7485182038 -0.0985741268 2.1162586031 0 1.3494472849 0.0810950289 0.3065514807 0 0.5534242956 -0.0394047767 2.5866088743 0 1.6051556595 0.047285069 1.6753338205 0 -4.7177532005 0.7040495426 -1.8867328129 0 -6.4519961854 1.2349651785 -0.6815058371 0 3.9710399514 0.1639730251 1.3565316258 0 4.5661049023 -1.0177721366 0.9306740225 0 4.4864647035 1.4052050415 1.0026036346 0 5.7039025327 -0.9598531943 0.1292273775 0 5.6243613623 1.4695273365 0.2014200473 0 6.21652456 0.2846347412 -0.2255063179 0 -4.5697841503 -2.0294986182 -0.5700658517 0 -2.3263531632 1.597310712 -0.9824244217 0 -2.9715741181 1.9512417721 0.6360831719 0 -4.4426887038 -2.1989250564 1.8280815393 0 -2.6662357759 -2.428274717 1.7880857955 0 -3.6433566784 -4.3342740812 -0.2331898735 0 -1.993558896 -3.6706816492 -0.2731625739 0 -3.0204584924 -3.6050363914 -1.7223559714 0 -1.5644098646 -0.1639144365 2.8239446062 0 2.1568732106 0.1553776694 -0.408456927 0 0.7674284362 -0.0584421046 3.6482118437 0 -4.0720770092 0.3606423932 -2.6771497921 0 -7.4820052404 1.3805087231 -0.4003999894 0 4.1429252746 -1.9707259048 1.224650259 0 4.0022457251 2.309083724 1.3521686809 0 6.1823971317 -1.8701568539 -0.2089935531 0 6.0416522562 2.4274999516 -0.0818950249 0 -6.6534361109 0.4467221379 -2.6581957481 Gaussian 16 6-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H18Cl2N3O3)] 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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:45nClClOOONN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s8;/rC:-.1963,.0928,-1.8894;7.6595,.3623,-1.2406;-2.7149,-1.1217,-.7039;-3.3707,-.5047,1.3795;2.8695,.1034,2.209;-4.3388,1.1744,-.7094;-5.4165,1.5061,.0631;-6.0539,.737,-1.8913;-2.5187,-.143,.3119;-3.5563,-2.1913,-.1865;-2.9768,1.241,-.1877;-3.5206,-1.9328,1.3138;-1.0504,-.082,.748;-3.0164,-3.5313,-.6323;.0298,.0198,-.1346;-.7485,-.0986,2.1163;1.3494,.0811,.3066;.5534,-.0394,2.5866;1.6052,.0473,1.6753;-4.7178,.704,-1.8867;-6.452,1.235,-.6815;3.971,.164,1.3565;4.5661,-1.0178,.9307;4.4865,1.4052,1.0026;5.7039,-.9599,.1292;5.6244,1.4695,.2014;6.2165,.2846,-.2255;-4.5698,-2.0295,-.5701;-2.3264,1.5973,-.9824;-2.9716,1.9512,.6361;-4.4427,-2.1989,1.8281;-2.6662,-2.4283,1.7881;-3.6434,-4.3343,-.2332;-1.9936,-3.6707,-.2732;-3.0205,-3.605,-1.7224;-1.5644,-.1639,2.8239;2.1569,.1554,-.4085;.7674,-.0584,3.6482;-4.0721,.3606,-2.6772;-7.482,1.3805,-.4004;4.1429,-1.9707,1.2247;4.0022,2.3091,1.3522;6.1824,-1.8702,-.209;6.0417,2.4275,-.0819;-6.6534,.4467,-2.6582; 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 difenoconazole_RR CONF12 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 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1393 A 1231 A 1231 1798 1393 105 105 2714.4689715708 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 -0.0524882535 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.887114 0.000000 3.037045 10.493668 0.000000 4.595617 11.370187 2.269614 0.000000 5.118232 5.908499 6.416453 6.324406 0.000000 4.441006 12.037417 2.812309 2.849586 7.850059 0.000000 5.749824 13.190500 3.846067 3.156223 8.673575 1.366842 0.000000 5.892962 13.733947 4.001719 4.409018 9.840811 2.128384 2.194842 0.000000 3.208577 10.308270 1.424140 1.412988 5.717721 2.468040 3.343456 4.257491 0.000000 4.405290 11.550947 1.455963 2.308944 7.231470 3.494869 4.146546 4.209488 2.349620 0.000000 3.456209 10.724295 2.432532 2.378830 6.420083 1.460002 2.466878 3.553182 1.541035 3.480901 0.000000 5.041335 11.695589 2.319134 1.437418 6.766165 3.797066 4.121273 4.880383 2.282822 1.522826 3.552944 0.000000 2.777730 8.945015 2.441163 2.441599 4.187435 3.809963 4.696180 5.715913 1.532894 3.406144 2.517277 3.138122 0.000000 4.761008 11.379956 2.429485 3.651435 7.478453 4.888619 5.623140 5.387953 3.552477 1.511880 4.793133 2.568450 4.203334 0.000000 1.770808 7.716989 3.026619 3.759160 3.682848 4.554997 5.648953 6.372771 2.592453 4.213294 3.245567 4.303079 1.398632 4.705055 0.000000 4.048094 9.065031 3.586990 2.753856 3.624830 4.742876 5.346116 6.701202 2.528089 4.191123 3.473895 3.419480 1.401312 4.947860 2.384597 0.000000 2.685474 6.502993 4.357336 4.875891 2.435233 5.880766 6.918696 7.750539 3.874636 5.428896 4.506217 5.365451 2.445548 5.743802 1.392777 2.776469 0.000000 4.540312 8.081113 4.762400 4.131895 2.350988 6.022519 6.663127 8.019453 3.824001 5.404641 4.668909 4.669346 2.440233 5.941223 2.771787 1.385563 2.418023 0.000000 3.994346 6.727281 5.068515 5.015132 1.373499 6.502903 7.350621 8.476925 4.347568 5.926031 5.088233 5.506822 2.815801 6.284105 2.399670 2.399056 1.392873 1.394301 0.000000 4.562592 12.398783 2.956999 3.734138 8.643043 1.323242 2.221089 1.336601 3.222921 3.552915 2.491174 4.316213 4.583541 4.733553 5.106603 5.694117 6.481473 6.953332 7.286895 0.000000 6.472824 14.149467 4.418168 4.094930 9.824751 2.114274 1.303872 1.367491 4.284426 4.513295 3.510120 4.754889 5.740634 5.875646 6.617360 6.491184 7.947968 7.834571 8.478383 2.177623 0.000000 5.282801 4.515385 7.113349 7.372182 1.394197 8.622189 9.570831 10.553527 6.580442 8.036696 7.198402 7.779680 5.064163 8.150734 4.216350 4.787520 2.825257 3.637932 2.390117 9.290079 10.674282 0.000000 5.645063 4.023386 7.462932 7.966040 2.401995 9.316248 10.333231 11.127803 7.165381 8.282392 7.952866 8.147357 5.696865 8.139701 4.773830 5.522296 3.455998 4.449823 3.233587 9.853551 11.361008 1.389956 0.000000 5.658140 4.023365 7.820266 8.094761 2.400994 8.992724 9.947973 10.950860 7.207373 8.890124 7.559362 8.680594 5.738766 9.128780 4.803570 5.559373 3.475433 4.479372 3.255527 9.672513 11.068655 1.389815 2.425353 0.000000 6.324186 2.729200 8.461454 9.171641 3.672845 10.301156 11.390754 12.050253 8.265103 9.347020 8.960949 9.351042 6.839162 9.123352 5.764088 6.806161 4.480658 5.780430 4.494941 10.744467 12.379030 2.402514 1.392930 2.799722 0.000000 6.336177 2.728920 8.779341 9.284229 3.672339 10.009034 11.041815 11.886919 8.301914 9.891213 8.612979 9.820600 6.874468 10.018271 5.789085 6.836603 4.495963 5.803482 4.511010 10.578548 12.110862 2.402546 2.799710 1.393141 2.431754 0.000000 6.627949 1.765911 9.054090 9.752654 4.142742 10.603783 11.700561 12.391278 8.762182 10.081628 9.243000 10.104396 7.340998 9.998667 6.193043 7.358161 4.900302 6.331169 4.993421 11.067701 12.712296 2.749473 2.399354 2.399383 1.391894 1.391723 0.000000 5.037078 12.478964 2.069477 2.750173 8.222847 3.215265 3.690300 3.406127 2.922988 1.095708 3.657871 2.158513 4.232739 2.161564 5.054273 5.054392 6.345106 6.338165 6.890917 3.037728 3.769863 9.026005 9.313446 9.812549 10.352864 10.805507 11.037137 0.000000 2.761055 10.065212 2.760679 3.329839 6.278049 2.074416 3.263512 3.932066 2.177335 4.062019 1.087007 4.377300 2.728045 5.186657 2.959510 3.868776 4.179938 4.869287 4.992296 2.708225 4.152442 6.868940 7.616074 7.098713 8.500580 8.039383 8.676221 4.284480 0.000000 4.187393 10.911719 3.362163 2.596863 6.325091 2.069547 2.550353 4.166902 2.166987 4.263717 1.087707 3.980770 2.799529 5.627528 3.651388 3.366696 4.719880 4.493644 5.064736 3.311983 3.789780 7.205086 8.106691 7.486978 9.164893 8.620388 9.377690 4.455936 1.777961 0.000000 6.091272 12.745129 3.249101 2.054434 7.675524 4.222461 4.217932 5.004932 3.198055 2.200947 4.247989 1.088786 4.141954 3.140542 5.364550 4.259274 6.407994 5.495456 6.453310 4.722581 4.703929 8.751941 9.130105 9.664417 10.362177 10.837392 11.135714 2.407482 5.175831 4.561680 0.000000 5.097095 11.116648 2.814164 2.088856 6.101696 4.691944 5.100902 5.918880 2.724627 2.178784 4.178975 1.095632 3.032811 2.682810 4.118101 3.035267 4.961612 4.087854 4.938208 5.246377 5.818092 7.138586 7.418317 8.153139 8.658365 9.297546 9.503571 3.056697 4.898631 4.538778 1.791643 0.000000 5.850137 12.281122 3.377054 4.164197 8.250710 5.572809 6.110805 5.854718 4.373689 2.145227 5.615167 2.859282 5.076233 1.094140 5.697383 5.642796 6.686920 6.634014 7.098409 5.410475 6.253469 8.985571 8.930231 10.028101 9.944311 10.943655 10.888142 2.506740 6.122054 6.380802 3.073676 2.945022 0.000000 4.472813 10.506250 2.683902 3.827678 6.637311 5.400503 6.215214 6.207450 3.614271 2.153613 5.009860 2.805496 3.848515 1.092957 4.211076 4.474306 5.058417 5.277460 5.529074 5.400289 6.641519 7.275776 7.177488 8.329641 8.170766 9.202157 9.113302 3.068969 5.325932 5.778344 3.546763 2.498963 1.778703 0.000000 4.655922 11.403169 2.701446 4.399551 7.993710 5.060366 5.920524 5.299393 4.046725 2.155146 5.083418 3.502154 4.732392 1.092568 4.996474 5.673795 6.066309 6.637284 6.802945 4.634226 6.023656 8.518570 8.443249 9.427716 9.302679 10.207106 10.133704 2.492088 5.300349 6.036295 4.074984 3.719334 1.771272 1.777356 0.000000 4.914619 10.093410 3.832289 2.337812 4.484316 4.687521 5.024968 6.572742 2.687282 4.140092 3.610913 3.039102 2.140250 5.039152 3.365777 1.082020 3.858479 2.134725 3.377878 5.734755 6.175237 5.736028 6.472770 6.510952 7.792521 7.824589 8.369187 4.902243 4.262736 3.352720 3.662991 2.722931 5.573149 4.698261 5.884747 0.000000 2.781113 5.568994 5.045008 5.846940 2.713233 6.581980 7.707345 8.363882 4.740139 6.180307 5.251836 6.289741 3.417635 6.356433 2.148893 3.857458 1.081060 3.402853 2.158300 7.053143 8.680593 2.531098 2.995655 2.996691 3.756895 3.757980 4.065827 7.074441 4.744252 5.533278 7.355207 5.895968 7.336917 5.646514 6.532366 4.939465 0.000000 5.622904 8.460336 5.674298 4.740311 2.552681 6.825111 7.317273 8.823257 4.683671 6.160206 5.515618 5.229717 3.422949 6.685852 3.854877 2.155594 3.394836 1.083126 2.145976 7.829701 8.517009 3.945173 4.768152 4.792988 6.128994 6.148566 6.694479 7.082709 5.809974 5.204987 5.919448 4.567956 7.266570 6.004041 7.467892 2.475482 4.293348 0.000000 3.964082 11.819170 2.816555 4.206782 8.492708 2.146014 3.260113 2.164943 3.406023 3.603077 2.858668 4.635940 4.588871 4.521417 4.837982 5.850956 6.194638 7.018722 7.160536 1.076840 3.226616 9.000055 9.462273 9.374451 10.256180 10.175299 10.576940 3.224948 2.729285 3.836486 5.194790 5.449108 5.310271 5.133319 4.212379 6.068410 6.632414 7.975377 0.000000 7.546987 15.198906 5.392441 4.860530 10.751446 3.165100 2.120558 2.162468 5.240484 5.311802 4.512392 5.441419 6.695003 6.642401 7.638682 7.339012 8.954485 8.689448 9.416085 3.210587 1.077554 11.650709 12.356394 12.050448 13.402461 13.120479 13.743407 4.487535 5.192928 4.663049 5.197684 6.518277 6.886358 7.460145 6.819723 6.913724 9.716429 9.301344 4.225083 0.000000 5.725761 4.887346 7.174237 7.656890 2.625349 9.250503 10.238202 11.000763 6.967866 7.830539 7.937272 7.664172 5.546648 7.559050 4.767355 5.312828 3.585581 4.297610 3.273493 9.764566 11.232197 2.145665 1.083339 3.400623 2.158348 3.882911 3.389605 8.895829 7.710618 8.145204 8.609818 6.847736 8.266671 6.541386 7.916431 6.196449 3.336429 4.574326 9.388588 12.206989 0.000000 5.748714 4.887498 7.817748 7.891693 2.623445 8.666611 9.540433 10.682625 7.043962 8.930400 7.226267 8.636474 5.622408 9.343942 4.819900 5.380558 3.618645 4.351277 3.311527 9.439544 10.704239 2.145342 3.400524 1.083356 3.882933 2.158781 3.389761 9.797856 6.782928 7.019615 9.584652 8.191534 10.251966 8.622585 9.682350 6.266538 3.338211 4.619636 9.231821 11.654260 4.284019 0.000000 6.882200 2.868718 8.942413 9.780065 4.551577 10.964258 12.083385 12.623597 8.886152 9.743978 9.673181 9.822004 7.511774 9.357139 6.436762 7.522160 5.237421 6.546173 5.308334 11.324956 13.018946 3.388016 2.153556 3.882287 1.082591 3.410767 2.155125 10.759422 9.220648 9.955523 10.823595 9.088351 10.130049 8.372112 9.486444 8.492526 4.510811 6.890735 10.780654 14.047041 2.494974 4.965515 0.000000 6.901457 2.867935 9.468913 9.966254 4.551087 10.474598 11.496079 12.346465 8.946618 10.651967 9.096770 10.601770 7.568575 10.856250 6.476252 7.570954 5.260541 6.582338 5.332521 11.045023 12.564749 3.388224 3.882324 2.154027 3.410690 1.082641 2.154780 11.519797 8.457167 9.054312 11.617798 10.144096 11.812869 10.089054 11.009290 8.544677 4.512282 6.921780 10.644001 13.567865 4.965543 2.495945 4.301839 0.000000 6.512369 14.383180 4.668122 5.290021 10.700173 3.112071 3.171345 1.015765 5.124959 4.760388 4.500212 5.590493 6.578399 5.758228 7.156566 7.613200 8.542222 8.926541 9.335061 2.099581 2.137571 11.361227 11.870250 11.765098 12.745666 12.647839 13.098860 3.851436 4.780765 5.164490 5.658051 6.628182 6.148102 6.660019 5.521872 7.504994 9.097679 9.751677 2.582863 2.579947 11.725270 11.536679 13.271215 13.104430 0.000000 C19H18Cl2N3O3(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 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:45nClClOOONN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;s8;/rC:-.2957,-1.7534,.7816;7.5873,-1.5433,.6366;-2.788,-.0568,1.1471;-3.3192,1.4897,-.4268;2.9706,1.7419,-1.0379;-4.3384,-1.1206,-.9443;-5.3653,-.5725,-1.6608;-6.1233,-1.8951,-.0817;-2.511,.3556,-.1876;-3.6351,.9361,1.7924;-2.9505,-.7353,-1.1832;-3.5163,2.1245,.8476;-1.0215,.6655,-.3751;-3.1599,1.1755,3.2076;.0158,-.1879,.0148;-.652,1.8631,-1.0019;1.3571,.1306,-.1831;.673,2.2087,-1.2128;1.6799,1.3383,-.7974;-4.7903,-1.9141,.0134;-6.4447,-1.0639,-1.1189;4.0293,.9341,-.6253;4.5655,1.1131,.6445;4.5645,.0112,-1.5161;5.6629,.3502,1.0368;5.6623,-.7546,-1.1295;6.1954,-.5749,.1434;-4.661,.5516,1.7829;-2.3301,-1.6219,-1.0805;-2.8821,-.3562,-2.2004;-4.4192,2.7299,.7866;-2.6549,2.7538,1.0977;-3.7906,1.9301,3.6871;-2.1251,1.5274,3.2096;-3.2209,.2564,3.7952;-1.4331,2.5381,-1.3261;2.1296,-.5549,.1365;.9393,3.1414,-1.6947;-4.1959,-2.4597,.7266;-7.4543,-.8579,-1.4341;4.1283,1.842,1.3163;4.1266,-.1041,-2.5003;6.0955,.4786,2.0208;6.0942,-1.4764,-1.8111;-6.7692,-2.4096,.5099; 0.4118497 0.0642350 0.0625334 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= 1231 RedAO= T EigKep= 1.06D-06 NBF= 1231 NBsUse= 1226 1.00D-06 EigRej= 8.13D-07 NBFU= 1226 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= 1334 1334 1334 1334 1334 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -2045.42271155721 -2045.50696421106 -0.084252653853 -2045.50689195297 0.000072258087 -2045.50750515142 -0.000613198441 -2045.50755700346 -0.000051852045 -2045.50756373507 -0.000006731605 -2045.50756432209 -0.000000587022 -2045.50756435411 -0.000000032026 -2045.50756435880 -0.000000004686 -2045.50756435906 -0.000000000259 -2045.50756435921 -0.000000000154 -2045.50756435888 0.000000000330 -2045.50756436 12 2.038130104691e+03 -1.021493738312e+04 3.416887144943e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411673026 LenY= 1409731184 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. PT48053.100S Wed Nov 6 17:37:19 2024 -101.56710 -101.56252 -19.18377 -19.16114 -19.15387 -14.46414 -14.43933 -14.39917 -10.31695 -10.31495 -10.29215 -10.26203 -10.25919 -10.25103 -10.24818 -10.24726 -10.24026 -10.23138 -10.20753 -10.19875 -10.19870 -10.19746 -10.19727 -10.19543 -10.19540 -10.18926 -10.16886 -9.48210 -9.47720 -7.24591 -7.24097 -7.23744 -7.23685 -7.23249 -7.23214 -1.15569 -1.11776 -1.09966 -1.02014 -0.99987 -0.91693 -0.90990 -0.90289 -0.85870 -0.84646 -0.83306 -0.78260 -0.77956 -0.77556 -0.76161 -0.74059 -0.71364 -0.70737 -0.68298 -0.66329 -0.64211 -0.64170 -0.63053 -0.62690 -0.60888 -0.59694 -0.56764 -0.56014 -0.55286 -0.53666 -0.52898 -0.51975 -0.50964 -0.50556 -0.50352 -0.50146 -0.49313 -0.47075 -0.46688 -0.45292 -0.45264 -0.44814 -0.44608 -0.44261 -0.43327 -0.42966 -0.42789 -0.42209 -0.40626 -0.40117 -0.39601 -0.39353 -0.38577 -0.37702 -0.37479 -0.37223 -0.37083 -0.36766 -0.35413 -0.34237 -0.33908 -0.33282 -0.32782 -0.32737 -0.30378 -0.29195 -0.28303 -0.27169 -0.25888 -0.25159 -0.06354 -0.04716 -0.03737 -0.03493 -0.03223 -0.03009 -0.01317 -0.00596 -0.00578 0.00144 0.00677 0.00936 0.01583 0.01884 0.02086 0.02479 0.02799 0.02988 0.03402 0.03488 0.03941 0.04459 0.04618 0.04815 0.05154 0.05470 0.06060 0.06229 0.06562 0.06800 0.07051 0.07251 0.07855 0.07953 0.08391 0.08573 0.08856 0.08998 0.09662 0.09944 0.10015 0.10244 0.10417 0.10467 0.11023 0.11110 0.11259 0.11539 0.11812 0.12067 0.12466 0.12574 0.12990 0.13118 0.13300 0.13443 0.13798 0.13902 0.14152 0.14216 0.14456 0.14940 0.15228 0.15475 0.15806 0.16267 0.16417 0.16545 0.16717 0.17066 0.17201 0.17659 0.17774 0.18009 0.18183 0.18290 0.18527 0.18656 0.18691 0.18919 0.19154 0.19307 0.19634 0.19837 0.20069 0.20097 0.20449 0.20628 0.20803 0.21216 0.21255 0.21581 0.21738 0.22129 0.22191 0.22434 0.22804 0.23051 0.23210 0.23475 0.23614 0.24058 0.24197 0.24492 0.24538 0.24782 0.25284 0.25513 0.25827 0.25891 0.26015 0.26497 0.26860 0.27173 0.27446 0.27457 0.27670 0.27787 0.28197 0.28259 0.28443 0.28804 0.29345 0.29504 0.29805 0.30152 0.30332 0.30603 0.30770 0.30973 0.31179 0.31223 0.31559 0.32217 0.32483 0.32741 0.32778 0.33250 0.33478 0.33997 0.34518 0.34882 0.35191 0.35318 0.35615 0.36148 0.36382 0.36439 0.36914 0.37184 0.37501 0.37619 0.37935 0.38110 0.38822 0.38978 0.39244 0.39649 0.39845 0.40002 0.40518 0.40999 0.41280 0.41562 0.41919 0.42087 0.42376 0.42553 0.43025 0.43351 0.43691 0.43899 0.43983 0.44266 0.44802 0.45324 0.45565 0.45695 0.45963 0.46484 0.46572 0.47283 0.47899 0.48079 0.48524 0.48988 0.49280 0.49686 0.50300 0.50352 0.50786 0.51210 0.51416 0.51591 0.52145 0.52537 0.52635 0.53242 0.53527 0.53949 0.54254 0.54689 0.54985 0.55091 0.55540 0.55947 0.56177 0.56363 0.56509 0.56707 0.56975 0.57278 0.57305 0.57599 0.57983 0.58027 0.58412 0.58656 0.58890 0.59430 0.59667 0.59892 0.59916 0.60282 0.60612 0.60851 0.61241 0.61418 0.61555 0.62007 0.62328 0.62541 0.62915 0.63233 0.63926 0.64113 0.64322 0.64700 0.64976 0.65083 0.65323 0.65661 0.66398 0.66779 0.67187 0.67320 0.67788 0.68035 0.68508 0.68705 0.69264 0.69564 0.69998 0.70126 0.71003 0.71351 0.71676 0.71964 0.72499 0.72732 0.72862 0.73009 0.73493 0.74245 0.74628 0.74827 0.75200 0.75659 0.75921 0.76058 0.76391 0.77052 0.77762 0.78266 0.78451 0.78750 0.79808 0.80041 0.80407 0.80784 0.81278 0.81346 0.82056 0.82544 0.82738 0.83314 0.83482 0.83897 0.84771 0.85155 0.85817 0.86070 0.86347 0.86671 0.87540 0.87752 0.88816 0.89355 0.89519 0.89917 0.90515 0.91339 0.91489 0.91916 0.92328 0.92737 0.93476 0.94275 0.94435 0.95010 0.95357 0.96103 0.96522 0.96831 0.97687 0.98252 0.98469 0.99181 0.99420 1.00319 1.00765 1.01097 1.01242 1.02626 1.02766 1.03563 1.04060 1.04375 1.05367 1.05816 1.06019 1.06542 1.07068 1.07852 1.08169 1.09072 1.09381 1.09886 1.10074 1.10596 1.10824 1.11190 1.11426 1.12100 1.12125 1.12680 1.12917 1.13386 1.13792 1.14030 1.14630 1.14715 1.15259 1.15624 1.15791 1.16714 1.16804 1.17023 1.17476 1.17841 1.18505 1.18862 1.19099 1.19231 1.19384 1.19977 1.20274 1.20577 1.21195 1.21392 1.21838 1.22363 1.22543 1.23171 1.23380 1.23714 1.24174 1.24634 1.25257 1.25669 1.26068 1.26380 1.26851 1.27023 1.27621 1.28133 1.28362 1.28640 1.28933 1.29771 1.29813 1.30174 1.30217 1.30393 1.30888 1.31447 1.31729 1.32120 1.32338 1.32612 1.33296 1.33774 1.34274 1.34950 1.35218 1.35337 1.35706 1.36256 1.36668 1.36996 1.37313 1.37812 1.38198 1.38273 1.39026 1.39478 1.40007 1.40271 1.40497 1.41121 1.41560 1.42152 1.42736 1.43012 1.43431 1.44081 1.44191 1.44889 1.45081 1.45903 1.46019 1.46218 1.46760 1.47094 1.48055 1.48648 1.49138 1.49557 1.50210 1.51074 1.51308 1.51812 1.52149 1.52460 1.53102 1.53471 1.54071 1.55019 1.55498 1.56332 1.56484 1.56992 1.57633 1.58018 1.58973 1.59360 1.59914 1.60582 1.60727 1.61854 1.62487 1.62926 1.63123 1.64266 1.64303 1.65263 1.65445 1.65545 1.65919 1.66438 1.66818 1.67659 1.67957 1.69002 1.70276 1.70538 1.71374 1.72182 1.72888 1.73236 1.74156 1.74465 1.75830 1.76262 1.76593 1.77278 1.78402 1.79171 1.80116 1.81270 1.81900 1.82158 1.82930 1.83730 1.84367 1.84976 1.86013 1.86355 1.88578 1.89177 1.89501 1.90760 1.92287 1.93171 1.93479 1.93681 1.94211 1.94331 1.95535 1.97028 1.97438 1.97757 1.98511 1.99270 1.99810 2.00315 2.00548 2.01337 2.02354 2.02839 2.03394 2.04471 2.05724 2.06145 2.06412 2.07236 2.08109 2.09020 2.09109 2.09649 2.09957 2.10529 2.11079 2.12143 2.12251 2.12607 2.13196 2.14035 2.14821 2.15885 2.17049 2.17355 2.18119 2.18543 2.19224 2.19587 2.19948 2.20842 2.21786 2.23008 2.23693 2.24980 2.25740 2.26186 2.26554 2.27397 2.28157 2.28956 2.29617 2.30175 2.31053 2.32581 2.33054 2.34435 2.34850 2.35445 2.35910 2.37006 2.37286 2.38650 2.39195 2.39978 2.40334 2.40919 2.41675 2.43009 2.44347 2.44386 2.45567 2.45935 2.48863 2.49041 2.49794 2.51010 2.51260 2.52473 2.52716 2.54169 2.54824 2.55459 2.55753 2.58482 2.60919 2.62331 2.62539 2.63138 2.64297 2.65695 2.66551 2.67385 2.68141 2.68528 2.69299 2.71778 2.71820 2.73864 2.74682 2.75720 2.76328 2.77800 2.78079 2.78977 2.79249 2.80437 2.80687 2.81145 2.81566 2.81972 2.82795 2.83095 2.83623 2.84381 2.84670 2.85259 2.86019 2.86337 2.86929 2.87593 2.87883 2.87926 2.89297 2.89906 2.90534 2.90683 2.91742 2.92274 2.93364 2.93554 2.94148 2.94832 2.95623 2.95802 2.96806 2.97495 2.97591 2.98573 2.99152 3.00052 3.00205 3.00932 3.01543 3.02156 3.02600 3.03214 3.03367 3.04954 3.05551 3.06381 3.07371 3.07806 3.08762 3.09524 3.09952 3.10984 3.11430 3.12065 3.13191 3.14042 3.14599 3.15309 3.16218 3.16489 3.17512 3.17835 3.18945 3.19055 3.19614 3.20872 3.21293 3.22599 3.23332 3.23616 3.23650 3.24341 3.24922 3.25985 3.26092 3.27125 3.27608 3.27911 3.28362 3.28932 3.29260 3.30462 3.30895 3.32116 3.32560 3.33809 3.34306 3.35211 3.36226 3.36398 3.36525 3.36781 3.37394 3.38815 3.39135 3.39184 3.39782 3.40419 3.40836 3.41444 3.42118 3.42212 3.43053 3.43720 3.45018 3.45174 3.46758 3.48178 3.48788 3.49528 3.50078 3.51120 3.52502 3.52805 3.53533 3.53731 3.54624 3.56094 3.57113 3.57194 3.58959 3.59154 3.59510 3.60138 3.61099 3.62901 3.63346 3.64648 3.66061 3.66524 3.66769 3.67438 3.68297 3.68970 3.69312 3.70269 3.71850 3.73202 3.73660 3.73744 3.75338 3.76383 3.76819 3.76960 3.78928 3.79310 3.80204 3.81882 3.82104 3.83944 3.85379 3.85720 3.86840 3.87605 3.87904 3.88795 3.89284 3.90850 3.91660 3.92490 3.93200 3.93753 3.94279 3.96086 3.96958 3.98447 3.98841 4.00825 4.01300 4.02176 4.03086 4.03799 4.05080 4.06349 4.08168 4.09042 4.09384 4.09728 4.12036 4.13852 4.14659 4.16486 4.17457 4.17684 4.18254 4.18987 4.20383 4.21572 4.22287 4.22504 4.23790 4.25201 4.26033 4.26367 4.27798 4.28436 4.28795 4.30260 4.31231 4.31581 4.31987 4.32510 4.32916 4.33392 4.33534 4.33844 4.34843 4.35641 4.36187 4.36597 4.37771 4.38172 4.38274 4.39059 4.39318 4.39914 4.42383 4.42827 4.43535 4.44339 4.45338 4.46511 4.48266 4.48970 4.49210 4.50163 4.50745 4.51517 4.52698 4.53392 4.54150 4.54955 4.55625 4.56362 4.57043 4.57807 4.59149 4.60112 4.60340 4.61073 4.61976 4.63030 4.64375 4.64787 4.66171 4.68527 4.69383 4.71698 4.72407 4.73737 4.75214 4.76416 4.76776 4.77249 4.78409 4.80901 4.81951 4.82871 4.84519 4.85822 4.87864 4.90280 4.92952 4.93808 4.95642 4.97692 5.00168 5.00660 5.02148 5.05086 5.07409 5.09320 5.10678 5.12509 5.14805 5.17882 5.18017 5.22322 5.23214 5.23415 5.26060 5.27243 5.27348 5.28511 5.31065 5.32641 5.33464 5.34518 5.37990 5.38840 5.39168 5.40807 5.43178 5.44834 5.47324 5.51158 5.51591 5.53059 5.54159 5.54355 5.56193 5.58910 5.59248 5.61384 5.62314 5.64720 5.68007 5.70538 5.73789 5.74945 5.76760 5.77985 5.79062 5.80111 5.80737 5.82275 5.82836 5.83591 5.84376 5.86299 5.86717 5.90346 5.91339 5.93078 5.96151 5.97415 5.98212 5.99946 6.01906 6.06456 6.08207 6.14224 6.15114 6.16645 6.17989 6.21103 6.32174 6.37571 6.40587 6.45872 6.49680 6.55356 6.61347 6.63299 6.64826 6.67160 6.71156 6.74430 6.81717 7.06804 7.10316 7.10818 7.11177 7.12397 7.13594 7.15909 7.17528 7.17742 7.19844 7.21783 7.22670 7.25075 7.26316 7.27242 7.27711 7.28486 7.29049 7.29788 7.31518 7.32166 7.32666 7.33112 7.33812 7.34840 7.37468 7.38348 7.39932 7.41918 7.42153 7.42290 7.44014 7.45686 7.47273 7.47712 7.51620 7.52215 7.53668 7.53873 7.55637 7.56360 7.60475 7.61198 7.61565 7.62335 7.65198 7.66687 7.67893 7.71880 7.75546 7.79202 7.81120 7.84000 7.84409 7.85073 7.85387 7.86198 7.87368 7.88147 7.90326 7.92134 7.92357 7.93981 7.94427 7.97932 7.98941 7.99609 8.03272 8.05168 8.09854 8.12854 8.13640 8.15406 8.16545 8.19326 8.25386 8.26907 8.27042 8.29537 8.31308 8.32974 8.41198 8.41663 8.42711 8.44346 8.45716 8.51713 8.56949 8.65448 8.67145 8.71132 8.76381 8.88380 9.36356 9.36760 10.01780 10.08165 10.14041 10.33941 10.43532 10.47561 10.48695 10.56462 10.61998 10.72190 10.74784 10.93314 10.96640 11.17017 11.21918 11.47287 12.27723 14.44334 14.50492 14.50687 14.51471 14.54709 14.59780 14.61378 14.62314 14.69193 14.90620 14.94944 15.02100 15.03650 15.11352 15.28624 23.89068 24.12194 24.30867 24.39323 24.46047 24.49212 24.56853 24.91566 24.94073 24.96220 24.97272 24.98603 25.09036 25.33178 25.37609 25.39240 25.41467 25.77569 25.79967 26.02560 26.21792 27.05117 27.19529 28.07889 28.43602 36.09164 36.21564 36.29932 50.29873 50.35651 50.37019 216.02807 216.11223 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 Cl O O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.584101 -0.314681 -0.623732 -0.719729 -0.772031 -0.384579 -0.526003 -0.746371 1.033101 0.250286 -0.261243 -0.113461 0.467434 -0.610743 0.378324 0.024515 -0.272083 -0.327994 0.166055 0.646138 0.637042 0.438716 -0.081384 -0.146028 -0.627026 -0.608364 1.259461 0.162499 0.212791 0.194163 0.174862 0.182561 0.162863 0.173817 0.152674 0.179156 0.199008 0.157346 0.298243 0.240632 0.168662 0.168763 0.168800 0.168705 0.252935 1.00000 -25.0511 -4.8564 0.9577 25.5354 -25.1138 -145.5597 -157.9359 43.4548 -11.3071 7.9414 84.4227 -36.0233 -48.3994 43.4548 -11.3071 7.9414 -1176.0519 -31.4893 16.4275 -149.6475 -242.1591 30.3201 -13.4954 -1.9770 14.1396 15.2526 -12656.1733 -1793.4553 -1507.4543 1919.8360 -119.5980 200.8718 -38.0804 -71.0971 23.0736 -2759.6088 -3036.1691 -546.2281 161.7248 -77.5522 4.1987 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON35 APULGAR 2024-11-06T00:00:00.000 0 Single Point difenoconazole_RR CONF12 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.5075644 RMSD=4.077e-09 Dipole=-9.7639027,0.2857793,-2.3483626 Quadrupole=59.679364,-29.2791076,-30.4002564,-5.0491096,37.2612512,-6.3042346 PG=C01 [X(C19H18Cl2N3O3)] 0 -0.1962958699 0.0927741368 -1.8894249468 0 7.6594622999 0.3622587485 -1.2405669919 0 -2.7148824709 -1.1216615325 -0.7038839415 0 -3.3707171145 -0.504718979 1.3794816031 0 2.8694934379 0.103370303 2.2090040227 0 -4.3387736659 1.1744285388 -0.7094101138 0 -5.4165262518 1.5061064555 0.0630514404 0 -6.053941376 0.7369685904 -1.8912920254 0 -2.5187024464 -0.1429518026 0.3118995613 0 -3.5562599802 -2.1913249898 -0.1864546177 0 -2.9767873336 1.2410037647 -0.1877142511 0 -3.5206340413 -1.9327899422 1.313842297 0 -1.0504027457 -0.0819695492 0.747950947 0 -3.0163777146 -3.531303258 -0.6322861244 0 0.0298123153 0.0198380632 -0.1346267953 0 -0.7485182038 -0.0985741268 2.1162586031 0 1.3494472849 0.0810950289 0.3065514807 0 0.5534242956 -0.0394047767 2.5866088743 0 1.6051556595 0.047285069 1.6753338205 0 -4.7177532005 0.7040495426 -1.8867328129 0 -6.4519961854 1.2349651785 -0.6815058371 0 3.9710399514 0.1639730251 1.3565316258 0 4.5661049023 -1.0177721366 0.9306740225 0 4.4864647035 1.4052050415 1.0026036346 0 5.7039025327 -0.9598531943 0.1292273775 0 5.6243613623 1.4695273365 0.2014200473 0 6.21652456 0.2846347412 -0.2255063179 0 -4.5697841503 -2.0294986182 -0.5700658517 0 -2.3263531632 1.597310712 -0.9824244217 0 -2.9715741181 1.9512417721 0.6360831719 0 -4.4426887038 -2.1989250564 1.8280815393 0 -2.6662357759 -2.428274717 1.7880857955 0 -3.6433566784 -4.3342740812 -0.2331898735 0 -1.993558896 -3.6706816492 -0.2731625739 0 -3.0204584924 -3.6050363914 -1.7223559714 0 -1.5644098646 -0.1639144365 2.8239446062 0 2.1568732106 0.1553776694 -0.408456927 0 0.7674284362 -0.0584421046 3.6482118437 0 -4.0720770092 0.3606423932 -2.6771497921 0 -7.4820052404 1.3805087231 -0.4003999894 0 4.1429252746 -1.9707259048 1.224650259 0 4.0022457251 2.309083724 1.3521686809 0 6.1823971317 -1.8701568539 -0.2089935531 0 6.0416522562 2.4274999516 -0.0818950249 0 -6.6534361109 0.4467221379 -2.6581957481