Gaussian 16 GINC-BELVIS19 PAULAPLA Optimization triticonazole_E CONF23 water EM64L-G16RevC.01 11-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 84 84 612 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C17H20ClN3O)] C1[X(C17H20ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 297.6543999999999 0 1 AuxInfo=1/0/N:11,12,33,34,36,35,9,7,13,10,15,14,31,8,32,5,6,41,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ONN2N2CCCC3CCCCC3C3C3HHHHHHHHHHHHHHHC3C3C3C3C3C3HHHHClH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s13;;s31;s31;s32s34;s32s33;s33;s34;s35;s36;s32;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2609330/Gau-24958.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2609330/" chk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_E/water/CONF23/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triticonazole_E CONF23 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 14 14 14 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 12 12 12 12 12 12 1 1 1 1 35 1 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 1.0078250 0 2 2 2 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 0 0 0 0 0 0 1 1 1 1 3 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 (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 1 1 2 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 31 31 32 32 32 33 33 34 34 35 36 6 28 3 10 14 15 14 15 6 7 11 12 8 10 9 16 17 9 13 18 19 20 21 22 23 24 25 26 27 31 42 29 30 33 34 35 36 41 36 37 35 38 39 40 1.4031 0.9623 1.336 1.4439 1.3337 1.3082 1.311 1.3452 1.5609 1.5315 1.5322 1.5223 1.5199 1.5356 1.5335 1.0908 1.0926 1.5147 1.3328 1.0915 1.0914 1.0872 1.0903 1.0929 1.0908 1.0918 1.0908 1.0919 1.0915 1.4749 1.0886 1.0774 1.079 1.3949 1.3938 1.3854 1.3841 1.735 1.3849 1.0824 1.3859 1.0811 1.0815 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 10 2 14 6 6 6 7 7 11 1 1 1 5 5 8 5 5 5 9 9 16 6 6 9 7 7 7 8 8 18 2 2 2 6 6 20 5 5 5 22 22 23 5 5 5 25 25 26 8 8 31 2 2 4 3 3 4 13 13 33 35 35 36 31 31 36 31 31 35 32 32 34 32 32 33 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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 15 15 15 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 28 10 14 14 15 15 7 11 12 11 12 12 5 8 10 8 10 10 9 16 17 16 17 17 9 13 13 8 18 19 18 19 19 6 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 31 42 42 4 29 29 4 30 30 33 34 34 36 41 41 36 37 37 35 38 38 34 39 39 33 40 40 109.2031 121.9301 109.5696 128.4632 102.3971 101.9532 102.2318 109.0186 114.266 109.3691 112.8912 108.8333 113.2279 116.6529 104.7531 102.4983 110.3295 109.4199 105.1471 111.6452 110.4073 112.501 110.8039 106.4157 107.9252 130.2828 121.7706 105.9096 111.2895 111.8379 110.1148 111.3746 106.3869 113.661 106.8385 107.7643 111.4258 109.4603 107.4346 113.0721 109.7027 112.2835 106.9873 107.8078 106.654 112.7328 111.6344 110.0742 108.0767 106.8007 107.2571 130.8653 115.5638 113.472 110.6271 123.1973 126.1447 115.4392 121.3949 123.1619 118.3431 123.6397 117.8571 120.9006 119.4994 119.5935 121.5734 119.6166 118.8052 121.3533 120.3623 118.2394 119.203 120.7441 120.049 119.0284 120.7892 120.1821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 10 14 3 3 3 14 14 14 3 3 10 10 2 2 15 15 14 14 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 11 11 11 1 1 5 5 10 10 1 1 1 5 5 5 8 8 8 5 5 5 16 16 16 17 17 17 6 6 6 13 13 13 6 6 9 9 8 8 42 42 13 13 34 34 13 13 33 33 36 36 41 41 35 35 41 41 31 31 37 37 31 31 38 38 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 13 13 13 13 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 6 6 6 3 3 10 10 10 10 10 10 14 14 14 14 15 15 14 14 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 36 36 35 35 35 35 5 8 10 15 15 6 20 21 6 20 21 4 29 4 29 4 30 2 29 3 30 1 8 10 1 8 10 1 8 10 9 16 17 9 16 17 9 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 9 13 9 13 9 13 2 20 21 2 20 21 2 20 21 8 18 19 8 18 19 8 18 19 7 18 19 7 18 19 31 42 31 42 33 34 33 34 36 37 36 37 35 38 35 38 34 39 34 39 33 40 33 40 32 40 32 40 32 39 32 39 -61.7427 56.8715 177.9943 -177.7014 0.2594 -105.269 18.0497 133.2431 77.185 -159.4962 -44.3029 -0.955 -179.0436 176.8347 -1.2539 0.5154 179.8093 1.1642 179.1836 -1.0624 179.6577 166.0565 39.5344 -76.9086 50.3554 -76.1667 167.3903 -71.6456 161.8322 45.3892 -36.7788 -159.0534 82.7794 78.6672 -43.6074 -161.7745 -160.009 77.7163 -40.4508 51.7377 171.0682 -70.5247 -59.2839 60.0466 178.4537 176.9676 -63.7019 54.7052 -65.7894 56.0876 175.0821 50.4813 172.3583 -68.6473 172.1081 -66.0149 52.9796 -152.3609 29.331 -28.0802 153.6116 89.0146 -89.2936 -64.0952 175.129 56.4425 173.7309 52.9552 -65.7314 61.6864 -59.0893 -177.7758 19.8414 -99.8193 141.3418 141.5605 21.8999 -96.9391 -99.4524 140.8869 22.048 5.5814 126.0097 -116.2166 -175.9366 -55.5084 62.2653 -0.1377 175.9595 -178.2442 -2.1471 122.2163 -62.4873 -53.9454 121.351 178.6958 -2.1133 3.1245 -177.6847 -178.2216 -0.7051 -2.904 174.6126 1.4658 -177.8191 -179.4665 1.2486 -1.2568 178.9329 179.6763 -0.1339 -1.096 178.7154 179.7067 -0.4818 0.6718 179.9617 -176.8959 2.394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 634 A 612 A 969 634 2026.9738558952 42 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= 612 RedAO= T EigKep= 1.01D-06 NBF= 612 NBsUse= 610 1.00D-06 EigRej= 5.77D-07 NBFU= 610 Berny optimization. local minimum Step number 25 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00333 0.00407 0.00479 0.00764 0.01000 0.01089 0.01349 0.01526 0.01679 0.01974 0.02124 0.02191 0.02238 0.02263 0.02273 0.02283 0.02293 0.02311 0.02569 0.02666 0.02771 0.02979 0.03327 0.03976 0.04269 0.04551 0.04698 0.04900 0.05202 0.05310 0.05443 0.05532 0.05668 0.05744 0.05803 0.06216 0.06589 0.07014 0.07051 0.07473 0.07975 0.08503 0.09088 0.09983 0.10274 0.11962 0.13188 0.14747 0.15652 0.15793 0.15957 0.15987 0.15995 0.15999 0.16000 0.16005 0.16010 0.16022 0.16060 0.16095 0.16205 0.16334 0.17124 0.20408 0.21542 0.21960 0.22885 0.23084 0.23392 0.23557 0.25019 0.25224 0.25358 0.26691 0.27525 0.27756 0.28548 0.29151 0.29591 0.29993 0.30376 0.30722 0.34433 0.34499 0.34571 0.34599 0.34628 0.34638 0.34645 0.34688 0.34728 0.34731 0.34773 0.34946 0.35027 0.35171 0.35644 0.35736 0.35784 0.35831 0.36142 0.36338 0.38471 0.42292 0.43030 0.43464 0.45943 0.46810 0.47817 0.48183 0.49264 0.51403 0.52576 0.53982 0.55491 0.57747 0.60683 0.63227 0.72145 -2.45455753e-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 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 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 2.70009 1.82275 2.57472 2.75469 2.53817 2.49764 2.50886 2.57351 2.98337 2.91190 2.91323 2.89308 2.89566 2.91966 2.90716 2.06378 2.06644 2.88378 2.53385 2.06721 2.06466 2.05329 2.05817 2.06742 2.06553 2.06621 2.06421 2.06787 2.06740 2.79368 2.06062 2.03609 2.03844 2.65716 2.65019 2.62651 2.62676 3.34362 2.62863 2.04878 2.63196 2.03904 2.04619 2.04594 1.89432 2.13209 1.90941 2.24157 1.79240 1.79097 1.78043 1.90289 1.99533 1.91744 1.96857 1.89598 1.96385 2.02501 1.81919 1.80217 1.92232 1.93339 1.83077 1.94646 1.91782 1.96813 1.92903 1.87222 1.88647 2.29012 2.10553 1.84918 1.93281 1.96322 1.90749 1.94516 1.86646 1.99639 1.86516 1.87070 1.93748 1.89291 1.89819 1.96333 1.90894 1.94235 1.88151 1.88621 1.87862 1.96185 1.93994 1.91183 1.89289 1.87466 1.87975 2.33287 1.99427 1.95371 1.92832 2.14330 2.21135 2.00352 2.12510 2.15450 2.04512 2.18346 2.05222 2.11726 2.08295 2.08294 2.12648 2.08290 2.07372 2.11895 2.09934 2.06460 2.07914 2.10419 2.09980 2.07148 2.10656 2.10513 -1.14496 0.92501 3.05566 -3.12564 0.00076 -1.78486 0.36681 2.39931 1.37502 -2.75650 -0.72399 -0.01147 -3.13210 3.11371 -0.00692 0.01024 3.14008 0.01642 3.13603 -0.01689 3.13668 2.84748 0.65099 -1.41426 0.82019 -1.37630 2.84164 -1.30539 2.78131 0.71606 -0.67107 -2.80678 1.40267 1.34561 -0.79010 -2.86384 -2.81965 1.32782 -0.74592 0.88917 2.97936 -1.23042 -1.04842 1.04177 3.11518 3.07389 -1.11911 0.95430 -1.14618 0.97925 3.05441 0.87758 3.00301 -1.20501 3.00764 -1.15012 0.92504 -2.55234 0.63984 -0.39567 2.79651 1.66185 -1.42916 -1.15880 3.01221 0.92780 3.01386 0.90169 -1.18272 1.03114 -1.08103 3.11774 0.43598 -1.63050 2.56526 2.55756 0.49107 -1.59634 -1.63019 2.58651 0.49909 -0.01637 2.06685 -2.15716 3.08100 -1.11897 0.94021 -0.02442 3.03620 -3.11011 -0.04949 2.34512 -0.87268 -0.71689 2.34849 3.11243 -0.04307 0.04118 -3.11432 -3.10395 0.01050 -0.03886 3.07559 0.01914 -3.11167 -3.13223 0.02015 -0.01699 3.13077 3.13437 -0.00105 -0.01403 3.12140 3.14140 -0.00636 0.00973 3.14057 -3.10524 0.02560 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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 -0.00001 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 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00031 -0.00007 -0.00014 -0.00000 0.00025 0.00010 -0.00004 0.00003 0.00000 0.00022 0.00004 -0.00002 0.00028 0.00015 0.00023 -0.00000 -0.00003 -0.00013 -0.00022 -0.00000 0.00002 0.00000 -0.00003 -0.00000 0.00001 0.00010 0.00004 0.00002 0.00003 0.00008 0.00001 -0.00004 -0.00000 -0.00025 -0.00010 0.00015 0.00014 -0.00027 0.00006 -0.00003 0.00001 0.00030 0.00003 0.00003 0.00071 0.00018 0.00008 -0.00028 -0.00003 0.00005 0.00022 -0.00022 0.00000 0.00014 -0.00013 0.00000 0.00063 0.00043 -0.00055 -0.00025 0.00008 -0.00033 0.00049 -0.00013 -0.00015 -0.00010 0.00006 -0.00016 -0.00008 -0.00038 0.00050 0.00032 0.00000 -0.00010 -0.00019 0.00007 -0.00010 -0.00018 0.00017 -0.00021 0.00005 0.00018 -0.00002 0.00003 0.00005 0.00003 0.00001 0.00001 -0.00014 -0.00006 0.00007 -0.00001 -0.00001 -0.00001 0.00002 -0.00207 0.00106 0.00113 -0.00010 -0.00001 0.00013 0.00002 -0.00005 0.00004 0.00166 -0.00205 0.00034 -0.00009 0.00007 0.00001 -0.00035 0.00018 0.00017 -0.00003 -0.00058 0.00061 -0.00012 -0.00001 0.00012 0.00022 -0.00016 -0.00005 0.00577 0.00623 0.00568 0.00064 -0.00032 -0.00256 -0.00248 -0.00252 -0.00140 -0.00133 -0.00137 0.00080 -0.00002 -0.00023 -0.00106 -0.00026 0.00028 -0.00089 -0.00003 0.00072 0.00017 0.00124 0.00052 0.00100 0.00107 0.00035 0.00083 0.00123 0.00051 0.00099 0.00190 0.00179 0.00217 0.00181 0.00170 0.00208 0.00183 0.00172 0.00210 0.00006 0.00012 0.00001 -0.00016 -0.00009 -0.00020 -0.00008 -0.00002 -0.00013 -0.00041 -0.00041 -0.00035 -0.00021 -0.00022 -0.00016 -0.00012 -0.00013 -0.00007 -0.00371 -0.00447 -0.00285 -0.00361 -0.00305 -0.00381 0.00263 0.00249 0.00238 0.00216 0.00203 0.00191 0.00261 0.00248 0.00236 -0.00368 -0.00364 -0.00345 -0.00359 -0.00354 -0.00335 -0.00381 -0.00376 -0.00358 0.00406 0.00414 0.00394 0.00470 0.00478 0.00458 -0.00237 -0.00014 -0.00319 -0.00096 -0.00756 -0.00845 -0.00976 -0.01064 -0.00021 -0.00040 0.00073 0.00053 -0.00025 -0.00075 -0.00109 -0.00159 0.00037 0.00049 0.00005 0.00016 -0.00072 -0.00049 -0.00039 -0.00016 0.00016 -0.00007 0.00035 0.00012 0.00055 0.00044 0.00106 0.00095 0.00030 0.00006 0.00014 -0.00000 -0.00024 -0.00009 0.00004 -0.00003 0.00001 -0.00021 -0.00004 0.00002 -0.00029 -0.00015 -0.00021 0.00000 0.00002 0.00013 0.00021 -0.00001 -0.00001 -0.00000 0.00003 0.00000 -0.00002 -0.00010 -0.00004 -0.00002 -0.00003 -0.00007 -0.00000 0.00004 0.00000 0.00024 0.00009 -0.00015 -0.00013 0.00025 -0.00006 0.00003 -0.00000 -0.00029 -0.00003 -0.00003 -0.00069 -0.00015 -0.00008 0.00025 0.00003 -0.00006 -0.00022 0.00023 0.00000 -0.00015 0.00013 -0.00000 -0.00060 -0.00040 0.00052 0.00023 -0.00006 0.00031 -0.00047 0.00012 0.00017 0.00009 -0.00006 0.00015 0.00007 0.00038 -0.00048 -0.00030 0.00003 0.00007 0.00021 -0.00009 0.00010 0.00015 -0.00015 0.00020 -0.00003 -0.00018 0.00003 -0.00004 -0.00006 -0.00001 -0.00001 0.00000 0.00013 0.00006 -0.00007 0.00001 0.00001 0.00001 -0.00002 0.00198 -0.00102 -0.00108 0.00011 -0.00001 -0.00012 -0.00002 0.00005 -0.00004 -0.00161 0.00199 -0.00033 0.00009 -0.00007 -0.00002 0.00034 -0.00018 -0.00016 0.00003 0.00056 -0.00058 0.00011 0.00001 -0.00012 -0.00021 0.00015 0.00006 -0.00557 -0.00603 -0.00550 -0.00065 0.00035 0.00257 0.00252 0.00257 0.00138 0.00133 0.00138 -0.00081 0.00001 0.00026 0.00108 0.00022 -0.00028 0.00087 0.00002 -0.00069 -0.00017 -0.00113 -0.00043 -0.00089 -0.00094 -0.00024 -0.00070 -0.00111 -0.00041 -0.00087 -0.00183 -0.00171 -0.00208 -0.00175 -0.00162 -0.00200 -0.00176 -0.00164 -0.00201 -0.00003 -0.00012 -0.00000 0.00019 0.00010 0.00022 0.00012 0.00004 0.00015 0.00043 0.00043 0.00037 0.00024 0.00024 0.00018 0.00013 0.00014 0.00007 0.00347 0.00417 0.00264 0.00334 0.00284 0.00354 -0.00250 -0.00239 -0.00229 -0.00207 -0.00195 -0.00185 -0.00248 -0.00237 -0.00227 0.00348 0.00340 0.00321 0.00337 0.00328 0.00309 0.00358 0.00350 0.00331 -0.00381 -0.00383 -0.00363 -0.00439 -0.00442 -0.00422 0.00241 0.00020 0.00317 0.00095 0.00714 0.00795 0.00932 0.01014 0.00021 0.00038 -0.00065 -0.00048 0.00022 0.00065 0.00099 0.00142 -0.00034 -0.00042 -0.00005 -0.00013 0.00066 0.00046 0.00037 0.00016 -0.00015 0.00005 -0.00032 -0.00012 -0.00050 -0.00042 -0.00093 -0.00085 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00003 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00002 0.00003 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00003 0.00001 -0.00003 0.00000 -0.00004 0.00002 -0.00001 0.00002 -0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00004 0.00005 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00005 -0.00007 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00020 0.00021 0.00017 -0.00000 0.00003 0.00001 0.00004 0.00005 -0.00003 -0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00004 -0.00000 -0.00001 -0.00001 0.00003 -0.00000 0.00012 0.00009 0.00011 0.00013 0.00010 0.00013 0.00012 0.00009 0.00012 0.00007 0.00008 0.00009 0.00007 0.00008 0.00009 0.00006 0.00008 0.00008 0.00002 0.00001 0.00001 0.00003 0.00002 0.00001 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00024 -0.00030 -0.00021 -0.00027 -0.00021 -0.00026 0.00013 0.00011 0.00009 0.00010 0.00008 0.00006 0.00013 0.00010 0.00009 -0.00020 -0.00024 -0.00024 -0.00022 -0.00026 -0.00026 -0.00023 -0.00027 -0.00027 0.00026 0.00031 0.00031 0.00031 0.00036 0.00036 0.00005 0.00006 -0.00001 -0.00000 -0.00042 -0.00049 -0.00043 -0.00050 0.00000 -0.00002 0.00007 0.00005 -0.00003 -0.00011 -0.00010 -0.00017 0.00003 0.00006 -0.00000 0.00003 -0.00006 -0.00004 -0.00003 -0.00000 0.00001 -0.00002 0.00003 0.00000 0.00005 0.00002 0.00013 0.00009 2.70008 1.82274 2.57471 2.75469 2.53818 2.49764 2.50885 2.57351 2.98339 2.91190 2.91323 2.89308 2.89565 2.91967 2.90717 2.06378 2.06643 2.88378 2.53384 2.06720 2.06467 2.05329 2.05817 2.06742 2.06553 2.06620 2.06421 2.06787 2.06740 2.79369 2.06062 2.03609 2.03844 2.65715 2.65018 2.62651 2.62677 3.34360 2.62862 2.04878 2.63196 2.03905 2.04619 2.04594 1.89433 2.13212 1.90941 2.24154 1.79240 1.79096 1.78042 1.90290 1.99534 1.91743 1.96857 1.89598 1.96388 2.02503 1.81917 1.80215 1.92234 1.93337 1.83079 1.94645 1.91783 1.96812 1.92903 1.87222 1.88646 2.29011 2.10555 1.84919 1.93284 1.96319 1.90750 1.94513 1.86646 1.99635 1.86518 1.87069 1.93751 1.89291 1.89820 1.96331 1.90893 1.94237 1.88151 1.88622 1.87861 1.96184 1.93994 1.91183 1.89289 1.87466 1.87975 2.33279 1.99431 1.95376 1.92832 2.14329 2.21136 2.00352 2.12510 2.15450 2.04517 2.18339 2.05223 2.11725 2.08296 2.08293 2.12646 2.08291 2.07373 2.11894 2.09931 2.06462 2.07914 2.10419 2.09980 2.07149 2.10655 2.10513 -1.14476 0.92522 3.05583 -3.12565 0.00079 -1.78485 0.36685 2.39936 1.37499 -2.75650 -0.72398 -0.01148 -3.13212 3.11373 -0.00690 0.01020 3.14008 0.01640 3.13603 -0.01685 3.13667 2.84759 0.65107 -1.41415 0.82033 -1.37620 2.84177 -1.30526 2.78140 0.71618 -0.67100 -2.80670 1.40276 1.34568 -0.79002 -2.86375 -2.81959 1.32789 -0.74584 0.88919 2.97937 -1.23041 -1.04839 1.04179 3.11519 3.07392 -1.11909 0.95431 -1.14616 0.97927 3.05443 0.87760 3.00304 -1.20499 3.00764 -1.15011 0.92505 -2.55259 0.63954 -0.39588 2.79624 1.66164 -1.42942 -1.15867 3.01232 0.92788 3.01396 0.90176 -1.18267 1.03127 -1.08093 3.11783 0.43578 -1.63075 2.56502 2.55735 0.49081 -1.59660 -1.63041 2.58624 0.49882 -0.01611 2.06716 -2.15685 3.08131 -1.11861 0.94056 -0.02437 3.03626 -3.11013 -0.04950 2.34470 -0.87318 -0.71732 2.34799 3.11244 -0.04309 0.04125 -3.11427 -3.10399 0.01039 -0.03896 3.07542 0.01916 -3.11161 -3.13223 0.02018 -0.01705 3.13074 3.13434 -0.00105 -0.01402 3.12138 3.14143 -0.00635 0.00979 3.14059 -3.10512 0.02569 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001791 0.000373 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.767160e-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 1 1 2 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 31 31 32 32 32 33 33 34 34 35 36 6 28 3 10 14 15 14 15 6 7 11 12 8 10 9 16 17 9 13 18 19 20 21 22 23 24 25 26 27 31 42 29 30 33 34 35 36 41 36 37 35 38 39 40 1.4288 0.9646 1.3625 1.4577 1.3431 1.3217 1.3276 1.3618 1.5787 1.5409 1.5416 1.531 1.5323 1.545 1.5384 1.0921 1.0935 1.526 1.3409 1.0939 1.0926 1.0866 1.0891 1.094 1.093 1.0934 1.0923 1.0943 1.094 1.4784 1.0904 1.0775 1.0787 1.4061 1.4024 1.3899 1.39 1.7694 1.391 1.0842 1.3928 1.079 1.0828 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 3 3 10 2 14 6 6 6 7 7 11 1 1 1 5 5 8 5 5 5 9 9 16 6 6 9 7 7 7 8 8 18 2 2 2 6 6 20 5 5 5 22 22 23 5 5 5 25 25 26 8 8 31 2 2 4 3 3 4 13 13 33 35 35 36 31 31 36 31 31 35 32 32 34 32 32 33 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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 15 15 15 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 28 10 14 14 15 15 7 11 12 11 12 12 5 8 10 8 10 10 9 16 17 16 17 17 9 13 13 8 18 19 18 19 19 6 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 31 42 42 4 29 29 4 30 30 33 34 34 36 41 41 36 37 37 35 38 38 34 39 39 33 40 40 108.5364 122.1598 109.401 128.4325 102.697 102.6147 102.0108 109.0277 114.3242 109.8614 112.7905 108.6316 112.5205 116.0243 104.2322 103.2569 110.1406 110.775 104.8953 111.5242 109.8829 112.7658 110.525 107.2703 108.0867 131.2143 120.6381 105.9501 110.7417 112.4844 109.291 111.4493 106.9403 114.3846 106.8656 107.1832 111.0095 108.456 108.7582 112.4904 109.3741 111.2886 107.8026 108.0719 107.6369 112.4055 111.1504 109.54 108.4544 107.4103 107.7017 133.6639 114.2634 111.9392 110.4845 122.802 126.7012 114.7932 121.7593 123.4439 117.177 125.1028 117.5835 121.3098 119.3442 119.3436 121.8382 119.3415 118.8156 121.4066 120.2831 118.2926 119.1262 120.5613 120.3096 118.687 120.6971 120.6149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 10 14 3 3 3 14 14 14 3 3 10 10 2 2 15 15 14 14 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 11 11 11 1 1 5 5 10 10 1 1 1 5 5 5 8 8 8 5 5 5 16 16 16 17 17 17 6 6 6 13 13 13 6 6 9 9 8 8 42 42 13 13 34 34 13 13 33 33 36 36 41 41 35 35 41 41 31 31 37 37 31 31 38 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 13 13 13 13 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 6 6 6 3 3 10 10 10 10 10 10 14 14 14 14 15 15 14 14 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 36 36 35 35 35 5 8 10 15 15 6 20 21 6 20 21 4 29 4 29 4 30 2 29 3 30 1 8 10 1 8 10 1 8 10 9 16 17 9 16 17 9 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 9 13 9 13 9 13 2 20 21 2 20 21 2 20 21 8 18 19 8 18 19 8 18 19 7 18 19 7 18 19 31 42 31 42 33 34 33 34 36 37 36 37 35 38 35 38 34 39 34 39 33 40 33 40 32 40 32 40 32 39 32 -65.6016 52.9992 175.0762 -179.0862 0.0436 -102.2649 21.0166 137.4705 78.7829 -157.9355 -41.4817 -0.6573 -179.4562 178.4022 -0.3967 0.5865 179.9134 0.9407 179.6815 -0.9674 179.7184 163.1484 37.2987 -81.0313 46.9936 -78.8561 162.8139 -74.7931 159.3572 41.0272 -38.4495 -160.8169 80.3669 77.0979 -45.2695 -164.0858 -161.5543 76.0783 -42.7379 50.9457 170.705 -70.4978 -60.07 59.6892 178.4865 176.1207 -64.1201 54.6772 -65.6713 56.1069 175.0049 50.2818 172.06 -69.042 172.325 -65.8968 53.0012 -146.2385 36.66 -22.6702 160.2283 95.2168 -81.8847 -66.3944 172.5869 53.159 172.6816 51.6629 -67.765 59.0802 -61.9385 178.6336 24.9801 -93.421 146.9788 146.5376 28.1365 -91.4637 -93.4029 148.196 28.5958 -0.9377 118.4215 -123.5961 176.5284 -64.1124 53.87 -1.3989 173.9617 -178.1963 -2.8357 134.3657 -50.0011 -41.0746 134.5586 178.3293 -2.4676 2.3594 -178.4375 -177.8434 0.6014 -2.2262 176.2186 1.0964 -178.2858 -179.4635 1.1543 -0.9737 179.3802 179.5862 -0.06 -0.8036 178.8429 179.9892 -0.3643 0.5576 179.9413 -177.9172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0561524199 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999999 AuxInfo=1/0/N:11,12,33,34,36,35,9,7,13,10,15,14,31,8,32,5,6,41,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ONN2N2CCCC3CCCCC3C3C3HHHHHHHHHHHHHHHC3C3C3C3C3C3HHHHClH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s13;;s31;s31;s32s34;s32s33;s33;s34;s35;s36;s32;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.852137 0.000000 4.014190 1.335990 0.000000 4.229338 2.174724 2.243377 0.000000 2.476380 3.847239 4.703880 5.875779 0.000000 1.403054 2.494504 3.429103 4.392062 1.560911 0.000000 3.687250 4.240323 4.698999 6.349765 1.531498 2.407255 0.000000 2.488388 2.978633 3.390229 4.658976 2.402823 1.519949 2.433007 0.000000 3.700316 3.991747 4.178304 5.868240 2.434044 2.453925 1.533530 1.514706 0.000000 2.328947 1.443877 2.431068 3.579032 2.541662 1.535613 3.031230 2.494082 3.214998 0.000000 2.864979 5.007959 5.897502 6.835812 1.532175 2.518475 2.499902 2.996733 3.065115 3.869125 0.000000 3.157284 4.340874 5.329498 6.351579 1.522303 2.589777 2.544925 3.790661 3.798944 2.931078 2.484122 0.000000 3.074066 3.322375 3.477725 4.431609 3.678038 2.589669 3.707533 1.332842 2.489326 3.385301 4.011427 5.055653 0.000000 3.044627 1.333723 2.181135 1.310984 4.720668 3.281456 5.376188 3.866555 5.102959 2.501850 5.683306 5.110462 3.934159 0.000000 4.620274 2.060726 1.308169 1.345216 5.783619 4.371747 5.926882 4.337459 5.316874 3.453919 6.867168 6.381942 4.110618 2.063685 0.000000 4.533001 5.329255 5.768729 7.436058 2.183490 3.372230 1.090771 3.322025 2.195860 4.090819 2.637857 2.961465 4.517291 6.448714 7.004024 0.000000 4.171012 4.084056 4.420316 6.237922 2.169391 2.831068 1.092617 3.019024 2.176177 2.872270 3.436478 2.665133 4.268254 5.318383 5.708469 1.748487 0.000000 4.289416 4.958184 5.128423 6.716170 3.026806 3.231795 2.181442 2.150109 1.091536 4.225519 3.142467 4.454178 2.781521 5.980055 6.190191 2.378602 3.010368 0.000000 4.477283 4.075692 3.918656 5.865038 3.320394 3.176303 2.188189 2.165792 1.091442 3.508841 4.131343 4.521468 2.842437 5.283631 5.084610 2.800697 2.359893 1.747829 0.000000 3.293354 2.043613 2.490593 4.173086 2.740030 2.181736 2.683859 2.744660 2.963983 1.087238 4.212767 3.090877 3.729267 3.302902 3.718862 3.714651 2.187392 4.048686 2.995728 0.000000 2.538869 2.057698 3.184748 3.909578 2.814502 2.159262 3.588380 3.440479 4.105303 1.090289 4.116690 2.629240 4.362991 2.721860 4.035187 4.547995 3.347804 5.085304 4.472939 1.755321 0.000000 3.063258 5.154647 5.905990 6.847354 2.203273 2.729025 2.776217 2.661465 2.781183 4.219053 1.092893 3.462945 3.419143 5.812144 6.818666 2.916534 3.831105 2.567772 3.867103 4.564145 4.686310 0.000000 3.921230 5.926565 6.764119 7.842591 2.159737 3.468147 2.730990 3.860564 3.549075 4.685616 1.090844 2.745562 4.914391 6.680717 7.808168 2.423313 3.630194 3.468927 4.559402 4.859115 4.866638 1.755267 0.000000 2.678992 5.234859 6.283930 6.884307 2.192784 2.868888 3.471183 3.624455 4.014337 4.179927 1.091823 2.712277 4.499393 5.678491 7.124441 3.676306 4.304689 4.132363 5.075999 4.734484 4.227851 1.765315 1.750624 0.000000 3.657832 4.078038 4.958810 6.117965 2.188748 2.923485 2.765070 4.097331 4.030804 2.685739 3.457063 1.090799 5.366150 4.943707 6.047249 3.295349 2.433695 4.852613 4.521395 2.594149 2.257731 4.343584 3.713179 3.764058 0.000000 2.890399 4.429956 5.590267 6.226117 2.176058 2.833660 3.494660 4.234573 4.565379 3.170735 2.791111 1.091878 5.374534 4.928207 6.485201 3.956542 3.676535 5.199390 5.344424 3.629631 2.613372 3.784464 3.194613 2.574986 1.766681 0.000000 4.091129 5.403083 6.332528 7.437753 2.156245 3.525125 2.863859 4.545687 4.281211 3.975806 2.661430 1.091490 5.833561 6.200540 7.428399 2.869249 3.030105 4.764200 5.021041 3.996873 3.694045 3.702265 2.469514 2.930614 1.751988 1.758026 0.000000 0.962300 3.720605 4.789823 4.975235 2.664979 1.944933 3.892366 2.662434 3.818501 3.191093 2.504134 3.507964 3.112499 3.872505 5.368479 4.583697 4.580772 4.171022 4.722891 4.064881 3.445430 2.517177 3.574066 2.173448 4.215747 3.233867 4.274373 0.000000 2.735946 2.124419 3.207667 2.132062 4.715984 3.378471 5.644986 4.245518 5.541847 2.831099 5.526159 4.938819 4.400738 1.077403 3.119246 6.667712 5.678411 6.367184 5.900168 3.802544 2.729091 5.748186 6.532133 5.319392 4.893127 4.533445 6.013187 3.526885 0.000000 5.643679 3.099558 2.084716 2.135809 6.720495 5.336043 6.711238 5.110233 5.979542 4.439390 7.800437 7.368130 4.733561 3.106160 1.078968 7.763387 6.451182 6.802812 5.593658 4.558373 5.055720 7.680969 8.723043 8.113198 6.992754 7.527166 8.393432 6.348081 4.132413 0.000000 3.167386 3.403614 3.634111 3.787885 4.626838 3.280876 4.982160 2.554241 3.918540 3.904099 4.869697 5.848508 1.474891 3.492980 3.799480 5.842483 5.494740 4.216029 4.256014 4.512854 4.736993 4.313965 5.882491 5.067299 6.169307 5.919104 6.726054 3.194354 3.862418 4.400425 0.000000 4.889947 4.983529 5.208466 4.044523 7.006388 5.566373 7.628710 5.256611 6.686728 5.904704 7.146053 7.981483 4.260458 4.281718 4.636116 8.520698 8.075833 6.981035 6.989073 6.700452 6.453471 6.662442 8.211420 7.010465 8.284632 7.748751 8.930360 4.899791 4.375493 5.001022 2.787090 0.000000 4.285019 3.657994 3.478062 3.365189 5.768142 4.334559 5.974750 3.591380 4.828494 4.559141 6.187128 6.916741 2.464684 3.579574 3.243720 6.889678 6.317904 5.195564 4.887864 5.066086 5.405844 5.659692 7.190881 6.410752 7.077626 7.000693 7.851552 4.471546 4.167451 3.553335 1.394945 2.386216 0.000000 2.997981 4.105903 4.657897 4.319412 4.893649 3.644845 5.588708 3.318193 4.742111 4.479446 4.824133 6.005290 2.528934 3.874905 4.711524 6.377899 6.220789 4.936147 5.304839 5.289001 5.090273 4.288285 5.868487 4.734335 6.492916 5.855047 6.849056 2.752795 3.865992 5.403570 1.393785 2.390254 2.388615 0.000000 3.986135 4.846262 5.355989 4.439546 6.141078 4.832855 6.917815 4.642800 6.094436 5.462941 6.071541 7.120622 3.795983 4.253725 5.077729 7.734827 7.492936 6.310552 6.595483 6.340578 5.954780 5.587242 7.123405 5.835682 7.572211 6.831591 8.001886 3.799928 4.129733 5.666089 2.423489 1.385365 2.767804 1.385858 0.000000 5.033099 4.467545 4.357494 3.506663 6.862980 5.375368 7.234952 4.843316 6.162239 5.526964 7.210659 7.909065 3.754123 3.981724 3.740407 8.164757 7.573008 6.517616 6.261801 6.152186 6.226493 6.706670 8.255439 7.272616 8.081188 7.841854 8.880523 5.192135 4.413131 3.921280 2.426271 1.384126 1.384893 2.772607 2.409258 0.000000 4.862576 3.706401 3.145389 3.507341 5.992214 4.618503 5.942219 3.714260 4.713197 4.646704 6.572016 7.151918 2.654496 3.878013 2.967608 6.856957 6.161090 5.125043 4.530193 4.933788 5.582666 6.055322 7.514633 6.943518 7.190462 7.372494 8.072803 5.144876 4.668511 3.039192 2.147017 3.362473 1.082362 3.373891 3.850035 2.129302 0.000000 2.671651 4.510561 5.237939 5.076547 4.422358 3.431816 5.257841 3.254845 4.575199 4.552065 4.069314 5.527495 2.773053 4.399039 5.481322 5.931021 6.016552 4.654699 5.323922 5.378557 5.073891 3.517282 5.080181 3.874162 6.169908 5.337427 6.268511 2.106597 4.224627 6.262259 2.152815 3.360264 3.376461 1.081074 2.122994 3.852113 4.279659 0.000000 4.377866 5.633732 6.281737 5.226822 6.608014 5.419493 7.536189 5.394850 6.832763 6.138142 6.361901 7.490239 4.669113 4.948361 6.004682 8.295527 8.167812 6.994522 7.436879 7.083425 6.498870 5.917406 7.383398 5.957087 8.030538 7.075554 8.320491 4.058560 4.612580 6.634850 3.399715 2.149603 3.849104 2.142740 1.081519 3.390928 4.931242 2.439309 0.000000 5.990276 5.033824 4.699937 3.742384 7.764008 6.256243 8.043905 5.696466 6.937588 6.229022 8.206255 8.777748 4.607728 4.513447 3.867689 8.995208 8.291714 7.324614 6.901822 6.771515 6.925592 7.712816 9.243363 8.303059 8.859916 8.734376 9.771602 6.220144 5.044359 3.761515 3.402566 2.148838 2.143158 3.853960 3.391465 1.081375 2.450122 4.933293 4.287950 0.000000 6.346799 6.386650 6.597243 5.031332 8.605380 7.163281 9.313112 6.969699 8.414509 7.401075 8.709766 9.472676 5.995289 5.462747 5.797887 10.213788 9.734059 8.710122 8.706425 8.237840 7.826420 8.261365 9.778904 8.455967 9.762436 9.124292 10.435335 6.352959 5.426447 6.022512 4.521965 1.734968 3.985121 3.987373 2.701195 2.701438 4.830680 4.823965 2.852386 2.853957 0.000000 4.134208 4.154242 4.018236 5.166602 4.383303 3.512666 4.076077 2.052762 2.618374 4.239738 4.644241 5.825463 1.088634 4.841917 4.641035 4.748989 4.629137 2.637052 2.709018 4.372446 5.274374 3.917147 5.414461 5.263669 6.107001 6.265955 6.510200 4.105895 5.408930 5.067980 2.153941 4.769056 2.769487 3.276423 4.453047 4.092972 2.668749 3.550827 5.354638 4.818494 6.473215 0.000000 C17H20ClN3O 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 0 297.6543999999999 AuxInfo=1/0/N:11,12,33,34,36,35,9,7,13,10,15,14,31,8,32,5,6,41,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ONN2N2CCCC3CCCCC3C3C3HHHHHHHHHHHHHHHC3C3C3C3C3C3HHHHClH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s13;;s31;s31;s32s34;s32s33;s33;s34;s35;s36;s32;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5051155 0.1755686 0.1572694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999999 AuxInfo=1/0/N:11,12,33,34,36,35,9,7,13,10,15,14,31,8,32,5,6,41,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ONN2N2CCCC3CCCCC3C3C3HHHHHHHHHHHHHHHC3C3C3C3C3C3HHHHClH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s13;;s31;s31;s32s34;s32s33;s33;s34;s35;s36;s32;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.906700 0.000000 4.079450 1.362484 0.000000 4.309157 2.194245 2.260766 0.000000 2.502379 3.886114 4.740742 5.938947 0.000000 1.428827 2.524228 3.457926 4.440847 1.578732 0.000000 3.715838 4.303262 4.748582 6.418525 1.540911 2.424721 0.000000 2.512123 3.016388 3.414379 4.690279 2.439238 1.532317 2.446570 0.000000 3.712454 4.108601 4.296952 5.970992 2.441270 2.475615 1.538402 1.526029 0.000000 2.348212 1.457721 2.468941 3.613156 2.561098 1.545020 3.099295 2.532696 3.330999 0.000000 2.855086 5.054395 5.956906 6.904539 1.541615 2.540853 2.522918 3.070247 3.066287 3.885451 0.000000 3.212640 4.353163 5.336661 6.407117 1.530953 2.612911 2.558487 3.823894 3.818564 2.917516 2.495685 0.000000 3.137836 3.302598 3.413829 4.393387 3.743276 2.617893 3.722041 1.340855 2.492424 3.387748 4.157334 5.110541 0.000000 3.119395 1.343144 2.208207 1.327630 4.782792 3.331503 5.452010 3.910342 5.210464 2.522509 5.743272 5.162573 3.929472 0.000000 4.702653 2.096388 1.321693 1.361841 5.839986 4.417172 5.987313 4.364793 5.428847 3.502410 6.941095 6.419871 4.046071 2.099270 0.000000 4.561837 5.391168 5.821201 7.507971 2.191335 3.396095 1.092106 3.361320 2.204463 4.149311 2.671895 2.959501 4.572822 6.524945 7.068433 0.000000 4.189040 4.100030 4.408280 6.260178 2.171707 2.816753 1.093511 2.976756 2.177637 2.911661 3.458942 2.682693 4.197683 5.354320 5.711747 1.759985 0.000000 4.206618 5.048779 5.256297 6.794766 2.972742 3.194336 2.180677 2.151376 1.093920 4.297490 3.053987 4.418095 2.822337 6.046512 6.305450 2.399761 3.034564 0.000000 4.548359 4.290220 4.134242 6.052773 3.360217 3.249787 2.201359 2.177582 1.092571 3.723844 4.139712 4.584492 2.790669 5.479986 5.281747 2.782814 2.392977 1.756949 0.000000 3.310325 2.055386 2.532472 4.205926 2.738974 2.184359 2.759165 2.802697 3.130328 1.086553 4.229356 3.018306 3.742850 3.319173 3.769565 3.775608 2.225456 4.195914 3.283438 0.000000 2.508412 2.061372 3.233506 3.934238 2.833168 2.153773 3.680490 3.464165 4.215674 1.089139 4.094800 2.636328 4.352976 2.717403 4.089556 4.624625 3.455551 5.131242 4.697184 1.768596 0.000000 3.014620 5.201540 5.972548 6.904888 2.205405 2.733666 2.797980 2.733318 2.772888 4.238297 1.094032 3.471481 3.583232 5.860354 6.891394 2.965311 3.846061 2.465755 3.851615 4.605526 4.658251 0.000000 3.919044 5.972630 6.819386 7.911333 2.165471 3.489893 2.747555 3.926217 3.540146 4.705612 1.093031 2.754988 5.050530 6.742266 7.878827 2.450302 3.660326 3.382879 4.543568 4.875318 4.861053 1.767154 0.000000 2.650469 5.246356 6.316204 6.929603 2.189986 2.875556 3.485990 3.692510 4.014125 4.150839 1.093389 2.706873 4.657924 5.707974 7.175914 3.704559 4.313118 4.041311 5.090596 4.700481 4.139046 1.770467 1.764770 0.000000 3.724108 4.079760 4.943325 6.165971 2.193591 2.939355 2.770816 4.105909 4.053023 2.673162 3.468522 1.092333 5.371375 4.993307 6.067678 3.280979 2.442180 4.837066 4.600159 2.493354 2.321408 4.350609 3.722742 3.758197 0.000000 2.940157 4.417125 5.582190 6.268348 2.179493 2.847762 3.506479 4.266614 4.580247 3.119039 2.793933 1.094272 5.440342 4.959941 6.511175 3.958411 3.687559 5.144460 5.409130 3.523471 2.544412 3.781484 3.200703 2.558326 1.774084 0.000000 4.134260 5.421269 6.345053 7.495939 2.158955 3.546210 2.872659 4.580211 4.288499 3.972844 2.663339 1.094021 5.897119 6.255054 7.469687 2.858758 3.061728 4.717706 5.057796 3.943482 3.712298 3.705897 2.468792 2.923183 1.762162 1.767012 0.000000 0.964557 3.755329 4.823328 5.028275 2.708791 1.961680 3.904029 2.648399 3.770133 3.206672 2.523574 3.610248 3.155330 3.929753 5.415588 4.606605 4.585440 4.011815 4.708492 4.079408 3.429414 2.456198 3.601501 2.223698 4.312960 3.357687 4.366289 0.000000 2.814114 2.129065 3.234352 2.152513 4.786955 3.435013 5.726976 4.293054 5.637439 2.842789 5.583199 5.013555 4.420790 1.077453 3.155429 6.749125 5.731231 6.401255 6.080101 3.806295 2.701442 5.783541 6.593825 5.346299 4.974109 4.590578 6.088273 3.602154 0.000000 5.721583 3.136481 2.100312 2.153464 6.770705 5.376015 6.762773 5.129557 6.086675 4.490108 7.872717 7.398539 4.653140 3.141136 1.078698 7.820183 6.442621 6.930102 5.780717 4.617049 5.117232 7.755218 8.790907 8.165396 7.002985 7.547952 8.426739 6.386137 4.168654 0.000000 3.335723 3.353557 3.493412 3.676011 4.760935 3.372292 5.036559 2.592414 3.940739 3.914802 5.099994 5.981541 1.478351 3.462717 3.630277 5.938050 5.452382 4.252695 4.219054 4.512259 4.738627 4.546818 6.101903 5.336095 6.237181 6.079282 6.870891 3.368688 3.898760 4.193247 0.000000 5.184332 4.949614 5.028708 3.866064 7.230888 5.734838 7.736914 5.327274 6.733417 5.961318 7.481521 8.235667 4.275493 4.273775 4.366933 8.671264 8.079413 7.024522 6.965046 6.714884 6.516625 6.971570 8.543763 7.425460 8.459092 8.062282 9.202807 5.226947 4.497172 4.625371 2.800170 0.000000 4.604345 3.850341 3.532014 3.563062 5.958174 4.536288 6.044146 3.671853 4.850318 4.747621 6.433968 7.134869 2.462017 3.854081 3.303724 6.968624 6.305391 5.207159 4.842119 5.205405 5.609064 5.877260 7.409071 6.718625 7.245883 7.273312 8.056945 4.741688 4.500423 3.513384 1.406106 2.392355 0.000000 3.041549 3.833298 4.343102 3.903650 5.023596 3.655756 5.666325 3.336815 4.787453 4.329713 5.109751 6.117691 2.556708 3.542026 4.318447 6.531095 6.182903 5.010870 5.293090 5.159986 4.903530 4.599297 6.169125 5.059613 6.516253 5.977804 7.006421 2.907232 3.595414 4.994482 1.402421 2.399176 2.402105 0.000000 4.134960 4.617810 5.043175 3.999597 6.323564 4.908725 7.021924 4.686918 6.149454 5.368943 6.405188 7.304678 3.823570 3.961718 4.652491 7.909430 7.480221 6.382182 6.586294 6.241874 5.831154 5.922537 7.473660 6.233558 7.661488 7.046824 8.229134 4.051167 3.928701 5.188905 2.437685 1.389889 2.780288 1.392771 0.000000 5.400065 4.632417 4.358191 3.666203 7.095101 5.601519 7.332725 4.934211 6.199465 5.714116 7.513462 8.182190 3.762697 4.246188 3.721713 8.277316 7.582196 6.539582 6.226862 6.279374 6.440453 6.970932 8.534728 7.653438 8.295458 8.183390 9.147156 5.529909 4.778353 3.771269 2.444507 1.390023 1.391011 2.790393 2.423204 0.000000 5.205192 4.071346 3.419157 3.956380 6.171385 4.848729 5.990279 3.801255 4.716679 4.939941 6.772722 7.370348 2.639102 4.335463 3.312826 6.888505 6.147167 5.107784 4.467689 5.176377 5.899550 6.215917 7.672616 7.205685 7.380140 7.650973 8.259116 5.397869 5.139277 3.299253 2.155589 3.371436 1.084167 3.387942 3.864398 2.136376 0.000000 2.439031 4.079519 4.837066 4.520193 4.478124 3.297587 5.319284 3.228989 4.623403 4.238852 4.333616 5.536459 2.810433 3.864874 5.004806 6.101150 5.953570 4.759474 5.324731 5.132866 4.684969 3.854367 5.388921 4.150188 6.083313 5.317174 6.354690 2.051529 3.685670 5.799849 2.158059 3.367861 3.389180 1.079014 2.128069 3.868541 4.293309 0.000000 4.445649 5.307715 5.898268 4.647807 6.782717 5.452729 7.651055 5.430562 6.898755 5.965887 6.716389 7.657508 4.705455 4.510563 5.489626 8.500207 8.157916 7.085770 7.440120 6.921674 6.272361 6.282709 7.775280 6.375550 8.091156 7.261571 8.551773 4.275235 4.229287 6.075347 3.416644 2.152830 3.862955 2.152775 1.082797 3.403495 4.947013 2.450820 0.000000 6.409628 5.318419 4.821458 4.116358 8.017496 6.524164 8.146983 5.802554 6.974962 6.499840 8.510099 9.088729 4.616271 4.935467 4.023785 9.096516 8.316555 7.335703 6.866268 6.971509 7.242046 7.964638 9.514967 8.692878 9.123806 9.126259 10.064295 6.584928 5.556675 3.776706 3.424210 2.154263 2.154292 3.873056 3.404390 1.082663 2.465009 4.951120 4.297867 0.000000 6.694537 6.388799 6.443347 4.877626 8.887657 7.380850 9.469444 7.079391 8.499505 7.499942 9.106883 9.798079 6.044548 5.491958 5.545306 10.414002 9.783700 8.786584 8.717256 8.285669 7.937961 8.621181 10.179672 8.944066 10.004310 9.519784 10.784425 6.740540 5.596062 5.636538 4.569451 1.769367 4.023247 4.028084 2.733636 2.733738 4.870046 4.861633 2.873133 2.875541 0.000000 4.186994 4.149081 3.966745 5.148028 4.420258 3.525328 4.053206 2.046604 2.586985 4.244899 4.772513 5.849772 1.090433 4.853994 4.591370 4.770193 4.517068 2.698341 2.572567 4.389173 5.269972 4.077756 5.532192 5.411442 6.077596 6.307125 6.540691 4.131178 5.440634 4.999857 2.139896 4.745747 2.659115 3.349033 4.498850 4.009743 2.482582 3.690264 5.434015 4.707295 6.479518 0.000000 C17H20ClN3O 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 0 297.6543999999999 AuxInfo=1/0/N:11,12,33,34,36,35,9,7,13,10,15,14,31,8,32,5,6,41,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ONN2N2CCCC3CCCCC3C3C3HHHHHHHHHHHHHHHC3C3C3C3C3C3HHHHClH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s13;;s31;s31;s32s34;s32s33;s33;s34;s35;s36;s32;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5365702 0.1656068 0.1532877 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= 629 628 628 628 629 MxSgAt= 42 MxSgA2= 42. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1989.9495366978 42 42 42 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 -0.0529530210 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 2010.0711953095 42 42 42 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 -0.0569314659 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1989.2962719542 42 42 42 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 -0.0535117607 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1989.8362286759 42 42 42 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 -0.0532433713 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 2003.5969352517 42 42 42 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 -0.0549368022 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 2009.6644455756 42 42 42 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 -0.0557475957 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 2009.6921658810 42 42 42 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 -0.0556018594 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 2012.3292974737 42 42 42 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 -0.0558506944 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 2010.7842849339 42 42 42 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 -0.0557306760 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 2011.1559592863 42 42 42 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 -0.0559037000 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 2009.9653758520 42 42 42 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 -0.0557255050 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 2011.0659427257 42 42 42 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 -0.0559319301 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 2010.1686385787 42 42 42 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 -0.0557648020 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 2010.7751374900 42 42 42 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 -0.0558784049 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 2010.5224854978 42 42 42 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 -0.0558367004 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 2010.3196439515 42 42 42 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 -0.0557953515 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 2010.5210011651 42 42 42 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 -0.0558284239 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 2010.7180909077 42 42 42 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 -0.0558745112 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 2010.4408243536 42 42 42 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 -0.0558192650 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 2010.3606946432 42 42 42 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 -0.0558034371 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 2010.6320464896 42 42 42 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 -0.0558637161 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 2010.5807155339 42 42 42 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 -0.0558461029 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 2010.4144371224 42 42 42 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 -0.0558138050 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 2010.5946908584 42 42 42 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 -0.0558505173 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 612 RedAO= T EigKep= 1.06D-06 NBF= 612 NBsUse= 610 1.00D-06 EigRej= 5.49D-07 NBFU= 610 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= 631 630 631 631 631 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.25749158429 -1359.50315037366 -0.245658789370 -1359.80662743470 -0.303477061039 -1359.82261753882 -0.015990104124 -1359.83280855081 -0.010191011989 -1359.83319518046 -0.000386629654 -1359.83324082945 -0.000045648986 -1359.83324315606 -0.000002326614 -1359.83324338657 -0.000000230510 -1359.83324341271 -0.000000026132 -1359.83324341510 -0.000000002394 -1359.83324341538 -0.000000000281 -1359.83324341544 -0.000000000062 -1359.83324341541 0.000000000034 -1359.83324341543 -0.000000000023 -1359.83324342 15 1.355440369492e+03 -7.240397443204e+03 2.498200260153e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 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. -3.14300941e+00 -1.36388536e+00 3.22872730e-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 8 7 7 7 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 6 6 6 6 6 6 1 1 1 1 17 1 -0.008811962 0.005429907 -0.010925725 0.007057039 0.007008091 -0.007408906 0.007237471 -0.007392270 0.015143809 -0.014339380 -0.003620794 -0.003501998 0.004142985 0.001151700 -0.001984760 0.005893317 -0.005416926 0.006720658 0.006204974 -0.002211802 0.002672515 -0.001418892 0.001155498 0.002792872 0.001484161 -0.000552976 0.005159964 0.008372714 -0.002885027 -0.003761975 0.000971454 0.006804376 0.000081352 0.002814203 -0.001809948 -0.003758979 -0.000748325 0.000786412 0.002003512 0.001962382 0.008676046 -0.015098141 -0.011628627 -0.012019821 0.010437426 0.000673044 0.001009671 -0.000120749 -0.000508887 -0.000517543 -0.000500742 -0.000498032 0.001380641 0.000125575 -0.000489829 -0.001191948 0.000574444 -0.000599794 0.000648497 0.000399794 -0.001415914 0.001514186 -0.000140858 -0.001121356 -0.000686498 0.000676670 0.001989497 -0.000311168 0.000115975 -0.001411846 -0.000536125 -0.001627122 -0.000349231 -0.001356339 0.000535578 -0.001518660 0.000662821 -0.001002598 0.001479909 0.001322872 0.000633346 -0.001048216 0.001753284 0.000280663 0.001201579 0.000651197 0.000417342 -0.000190710 -0.000061164 0.000244718 0.002771982 0.000186620 0.001844566 0.006663319 -0.000106778 0.002394908 0.000199922 -0.003499983 0.004129200 0.002567845 0.004851980 -0.002187805 -0.000374250 0.003871884 -0.003419687 -0.003124576 -0.003532398 0.002915642 0.000476896 -0.000718442 0.000413996 0.001622524 -0.000401405 -0.000303438 -0.000824465 0.000483043 -0.000747043 -0.001106617 -0.000527947 -0.000098733 -0.014058731 0.000429304 -0.005403886 -0.000198919 -0.000420727 0.001278619 0.015143809 0.004449532 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1359.83637326002 -1359.83721993212 -0.000846672093 -1359.83722112771 -0.000001195597 -1359.83723172820 -0.000010600493 -1359.83723194920 -0.000000220995 -1359.83723209876 -0.000000149561 -1359.83723210517 -0.000000006404 -1359.83723210553 -0.000000000369 -1359.83723210563 -0.000000000094 -1359.83723210545 0.000000000180 -1359.83723210560 -0.000000000148 -1359.83723211 11 1.354779309237e+03 -7.207225032425e+03 2.482063373000e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 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) PT253575.900S Wed Aug 11 22:38:50 2021 -3.30107900e+00 -1.27705706e+00 3.06766866e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1359.8372321 5.156E-9 4.027E-6 -3.679948,-0.3529824,4.0329304,1.4799308,-4.7329919,-3.927835 C01 [X(C17H20Cl1N3O1)] 3.2718902 1.3110437 0.4449743 -0.000002043 0.000001182 0.000001981 0.000009211 -0.000002715 0.000004449 0.000005499 0.000004149 -0.000003949 0.000003002 0.000002378 -0.000004105 0.000003424 0.000006509 0.000003032 -0.000004365 0.000000394 -0.000001308 -0.000001075 -0.000001711 -0.000000486 -0.000003062 -0.000003371 -0.000000815 0.000002190 0.000005683 0.000000457 0.000001192 0.000003667 -0.000003148 -0.000001259 0.000007357 0.000001355 0.000000177 0.000005097 -0.000001769 -0.000001248 -0.000000564 0.000000478 -0.000003357 -0.000000306 -0.000005712 0.000000707 -0.000007095 -0.000004190 -0.000001096 0.000005253 0.000000381 0.000001470 0.000004554 -0.000000948 -0.000002124 -0.000002537 0.000002066 0.000000370 -0.000003432 -0.000001408 0.000003115 0.000002465 -0.000003540 0.000000318 0.000005895 -0.000002321 -0.000003589 0.000000700 0.000005026 -0.000004322 0.000004270 0.000003323 -0.000002601 0.000004619 0.000004589 0.000000696 0.000008381 -0.000001324 -0.000000559 0.000008085 0.000001013 -0.000000939 0.000008436 0.000000834 0.000001003 0.000002097 0.000003325 0.000002966 0.000002256 -0.000001538 0.000005244 -0.000003795 -0.000005512 0.000002522 -0.000005504 -0.000003054 -0.000010020 -0.000003234 -0.000005541 -0.000005477 -0.000007568 0.000000519 -0.000002371 -0.000004041 0.000002060 -0.000002222 -0.000006309 0.000003403 0.000007825 -0.000008139 0.000003575 0.000001608 -0.000006894 -0.000001519 -0.000005363 -0.000001430 0.000003500 -0.000002480 -0.000003109 0.000003821 0.000000396 -0.000009232 -0.000001648 0.000006402 -0.000008144 0.000003434 0.000000236 -0.000004298 0.000001210 297.6543999999999 AuxInfo=1/0/N:11,12,33,34,36,35,9,7,13,10,15,14,31,8,32,5,6,41,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ONN2N2CCCC3CCCCC3C3C3HHHHHHHHHHHHHHHC3C3C3C3C3C3HHHHClH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s13;;s31;s31;s32s34;s32s33;s33;s34;s35;s36;s32;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS19 PAULAPLA Optimization triticonazole_E CONF23 water EM64L-G16RevC.01 120 C1[X(C17H20ClN3O)] 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 0 297.6543999999999 AuxInfo=1/0/N:11,12,33,34,36,35,9,7,13,10,15,14,31,8,32,5,6,41,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ONN2N2CCCC3CCCCC3C3C3HHHHHHHHHHHHHHHC3C3C3C3C3C3HHHHClH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s13;;s31;s31;s32s34;s32s33;s33;s34;s35;s36;s32;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triticonazole_E CONF23 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 14 14 14 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 12 12 12 12 12 12 1 1 1 1 35 1 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 1.0078250 0 2 2 2 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 0 0 0 0 0 0 1 1 1 1 3 1 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 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 14.2400000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triticonazole_E/water/CONF23/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 1 1 2 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 31 31 32 32 32 33 33 34 34 35 36 6 28 3 10 14 15 14 15 6 7 11 12 8 10 9 16 17 9 13 18 19 20 21 22 23 24 25 26 27 31 42 29 30 33 34 35 36 41 36 37 35 38 39 40 1.4288 0.9646 1.3625 1.4577 1.3431 1.3217 1.3276 1.3618 1.5787 1.5409 1.5416 1.531 1.5323 1.545 1.5384 1.0921 1.0935 1.526 1.3409 1.0939 1.0926 1.0866 1.0891 1.094 1.093 1.0934 1.0923 1.0943 1.094 1.4784 1.0904 1.0775 1.0787 1.4061 1.4024 1.3899 1.39 1.7694 1.391 1.0842 1.3928 1.079 1.0828 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 3 3 10 2 14 6 6 6 7 7 11 1 1 1 5 5 8 5 5 5 9 9 16 6 6 9 7 7 7 8 8 18 2 2 2 6 6 20 5 5 5 22 22 23 5 5 5 25 25 26 8 8 31 2 2 4 3 3 4 13 13 33 35 35 36 31 31 36 31 31 35 32 32 34 32 32 33 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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 15 15 15 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 28 10 14 14 15 15 7 11 12 11 12 12 5 8 10 8 10 10 9 16 17 16 17 17 9 13 13 8 18 19 18 19 19 6 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 31 42 42 4 29 29 4 30 30 33 34 34 36 41 41 36 37 37 35 38 38 34 39 39 33 40 40 108.5364 122.1598 109.401 128.4325 102.697 102.6147 102.0108 109.0277 114.3242 109.8614 112.7905 108.6316 112.5205 116.0243 104.2322 103.2569 110.1406 110.775 104.8953 111.5242 109.8829 112.7658 110.525 107.2703 108.0867 131.2143 120.6381 105.9501 110.7417 112.4844 109.291 111.4493 106.9403 114.3846 106.8656 107.1832 111.0095 108.456 108.7582 112.4904 109.3741 111.2886 107.8026 108.0719 107.6369 112.4055 111.1504 109.54 108.4544 107.4103 107.7017 133.6639 114.2634 111.9392 110.4845 122.802 126.7012 114.7932 121.7593 123.4439 117.177 125.1028 117.5835 121.3098 119.3442 119.3436 121.8382 119.3415 118.8156 121.4066 120.2831 118.2926 119.1262 120.5613 120.3096 118.687 120.6971 120.6149 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 28 28 28 10 14 3 3 3 14 14 14 3 3 10 10 2 2 15 15 14 14 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 11 11 11 1 1 5 5 10 10 1 1 1 5 5 5 8 8 8 5 5 5 16 16 16 17 17 17 6 6 6 13 13 13 6 6 9 9 8 8 42 42 13 13 34 34 13 13 33 33 36 36 41 41 35 35 41 41 31 31 37 37 31 31 38 38 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 13 13 13 13 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 6 6 6 3 3 10 10 10 10 10 10 14 14 14 14 15 15 14 14 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 36 36 35 35 35 35 5 8 10 15 15 6 20 21 6 20 21 4 29 4 29 4 30 2 29 3 30 1 8 10 1 8 10 1 8 10 9 16 17 9 16 17 9 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 9 13 9 13 9 13 2 20 21 2 20 21 2 20 21 8 18 19 8 18 19 8 18 19 7 18 19 7 18 19 31 42 31 42 33 34 33 34 36 37 36 37 35 38 35 38 34 39 34 39 33 40 33 40 32 40 32 40 32 39 32 39 -65.6016 52.9992 175.0762 -179.0862 0.0436 -102.2649 21.0166 137.4705 78.7829 -157.9355 -41.4817 -0.6573 -179.4562 178.4022 -0.3967 0.5865 179.9134 0.9407 179.6815 -0.9674 179.7184 163.1484 37.2987 -81.0313 46.9936 -78.8561 162.8139 -74.7931 159.3572 41.0272 -38.4495 -160.8169 80.3669 77.0979 -45.2695 -164.0858 -161.5543 76.0783 -42.7379 50.9457 170.705 -70.4978 -60.07 59.6892 178.4865 176.1207 -64.1201 54.6772 -65.6713 56.1069 175.0049 50.2818 172.06 -69.042 172.325 -65.8968 53.0012 -146.2385 36.66 -22.6702 160.2283 95.2168 -81.8847 -66.3944 172.5869 53.159 172.6816 51.6629 -67.765 59.0802 -61.9385 178.6336 24.9801 -93.421 146.9788 146.5376 28.1365 -91.4637 -93.4029 148.196 28.5958 -0.9377 118.4215 -123.5961 176.5284 -64.1124 53.87 -1.3989 173.9617 -178.1963 -2.8357 134.3657 -50.0011 -41.0746 134.5586 178.3293 -2.4676 2.3594 -178.4375 -177.8434 0.6014 -2.2262 176.2186 1.0964 -178.2858 -179.4635 1.1543 -0.9737 179.3802 179.5862 -0.06 -0.8036 178.8429 179.9892 -0.3643 0.5576 179.9413 -177.9172 1.4665 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00188 0.00317 0.00407 0.00409 0.00532 0.00608 0.00825 0.01148 0.01372 0.01472 0.01630 0.01705 0.01819 0.02130 0.02181 0.02377 0.02394 0.02575 0.02591 0.02813 0.02890 0.03206 0.03415 0.03531 0.03741 0.04033 0.04186 0.04333 0.04372 0.04457 0.04584 0.04636 0.04739 0.04852 0.05291 0.05821 0.06007 0.06321 0.06601 0.07071 0.07247 0.07353 0.08072 0.08413 0.08835 0.09412 0.10453 0.11063 0.11243 0.11524 0.11800 0.11839 0.11926 0.12190 0.12561 0.13283 0.13528 0.14007 0.14591 0.14925 0.15024 0.15356 0.15518 0.16501 0.17287 0.17857 0.18037 0.18402 0.19465 0.19959 0.20081 0.21172 0.22452 0.22718 0.23612 0.24753 0.25012 0.25283 0.25942 0.26532 0.27116 0.27778 0.28509 0.31095 0.31987 0.32324 0.32600 0.32897 0.33010 0.33121 0.33224 0.33362 0.33552 0.33732 0.34051 0.34115 0.34171 0.34438 0.34651 0.35471 0.35675 0.35984 0.36152 0.36205 0.36877 0.37157 0.37694 0.40220 0.40513 0.41321 0.42458 0.45721 0.46055 0.48128 0.49142 0.50134 0.52165 0.55251 0.59281 0.85558 Angle between quadratic step and forces= 74.12 degrees. 1 2 0.00017014 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 2.70009 1.82275 2.57472 2.75469 2.53817 2.49764 2.50886 2.57351 2.98337 2.91190 2.91323 2.89308 2.89566 2.91966 2.90716 2.06378 2.06644 2.88378 2.53385 2.06721 2.06466 2.05329 2.05817 2.06742 2.06553 2.06621 2.06421 2.06787 2.06740 2.79368 2.06062 2.03609 2.03844 2.65716 2.65019 2.62651 2.62676 3.34362 2.62863 2.04878 2.63196 2.03904 2.04619 2.04594 1.89432 2.13209 1.90941 2.24157 1.79240 1.79097 1.78043 1.90289 1.99533 1.91744 1.96857 1.89598 1.96385 2.02501 1.81919 1.80217 1.92232 1.93339 1.83077 1.94646 1.91782 1.96813 1.92903 1.87222 1.88647 2.29012 2.10553 1.84918 1.93281 1.96322 1.90749 1.94516 1.86646 1.99639 1.86516 1.87070 1.93748 1.89291 1.89819 1.96333 1.90894 1.94235 1.88151 1.88621 1.87862 1.96185 1.93994 1.91183 1.89289 1.87466 1.87975 2.33287 1.99427 1.95371 1.92832 2.14330 2.21135 2.00352 2.12510 2.15450 2.04512 2.18346 2.05222 2.11726 2.08295 2.08294 2.12648 2.08290 2.07372 2.11895 2.09934 2.06460 2.07914 2.10419 2.09980 2.07148 2.10656 2.10513 -1.14496 0.92501 3.05566 -3.12564 0.00076 -1.78486 0.36681 2.39931 1.37502 -2.75650 -0.72399 -0.01147 -3.13210 3.11371 -0.00692 0.01024 3.14008 0.01642 3.13603 -0.01689 3.13668 2.84748 0.65099 -1.41426 0.82019 -1.37630 2.84164 -1.30539 2.78131 0.71606 -0.67107 -2.80678 1.40267 1.34561 -0.79010 -2.86384 -2.81965 1.32782 -0.74592 0.88917 2.97936 -1.23042 -1.04842 1.04177 3.11518 3.07389 -1.11911 0.95430 -1.14618 0.97925 3.05441 0.87758 3.00301 -1.20501 3.00764 -1.15012 0.92504 -2.55234 0.63984 -0.39567 2.79651 1.66185 -1.42916 -1.15880 3.01221 0.92780 3.01386 0.90169 -1.18272 1.03114 -1.08103 3.11774 0.43598 -1.63050 2.56526 2.55756 0.49107 -1.59634 -1.63019 2.58651 0.49909 -0.01637 2.06685 -2.15716 3.08100 -1.11897 0.94021 -0.02442 3.03620 -3.11011 -0.04949 2.34512 -0.87268 -0.71689 2.34849 3.11243 -0.04307 0.04118 -3.11432 -3.10395 0.01050 -0.03886 3.07559 0.01914 -3.11167 -3.13223 0.02015 -0.01699 3.13077 3.13437 -0.00105 -0.01403 3.12140 3.14140 -0.00636 0.00973 3.14057 -3.10524 0.02560 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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 -0.00001 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 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00004 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00008 0.00006 0.00008 -0.00006 0.00002 0.00020 0.00022 0.00024 0.00011 0.00013 0.00015 -0.00001 -0.00001 0.00007 0.00007 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00005 0.00004 0.00003 0.00005 0.00005 0.00004 0.00006 0.00005 0.00005 0.00003 0.00003 0.00005 0.00003 0.00004 0.00004 0.00003 0.00003 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 -0.00002 -0.00003 -0.00004 -0.00005 -0.00002 -0.00004 -0.00011 -0.00013 -0.00014 -0.00011 -0.00013 -0.00014 -0.00012 -0.00014 -0.00015 -0.00005 -0.00009 -0.00010 -0.00007 -0.00012 -0.00013 -0.00007 -0.00012 -0.00012 0.00005 0.00010 0.00011 0.00007 0.00012 0.00012 0.00017 0.00007 0.00016 0.00005 0.00007 0.00007 0.00017 0.00017 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00004 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00008 0.00006 0.00008 -0.00006 0.00002 0.00020 0.00022 0.00024 0.00011 0.00013 0.00015 -0.00001 -0.00001 0.00007 0.00007 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00005 0.00004 0.00003 0.00005 0.00005 0.00004 0.00006 0.00005 0.00005 0.00003 0.00003 0.00005 0.00003 0.00004 0.00004 0.00003 0.00003 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 -0.00002 -0.00003 -0.00004 -0.00005 -0.00002 -0.00004 -0.00011 -0.00013 -0.00014 -0.00011 -0.00013 -0.00014 -0.00012 -0.00014 -0.00015 -0.00005 -0.00009 -0.00010 -0.00007 -0.00012 -0.00013 -0.00007 -0.00012 -0.00012 0.00005 0.00010 0.00011 0.00007 0.00012 0.00012 0.00017 0.00007 0.00016 0.00005 0.00007 0.00007 0.00017 0.00017 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 2.70009 1.82275 2.57471 2.75469 2.53819 2.49765 2.50885 2.57351 2.98339 2.91190 2.91323 2.89308 2.89565 2.91966 2.90716 2.06378 2.06643 2.88378 2.53385 2.06720 2.06467 2.05329 2.05817 2.06742 2.06553 2.06620 2.06421 2.06787 2.06740 2.79368 2.06062 2.03609 2.03844 2.65717 2.65019 2.62650 2.62678 3.34357 2.62861 2.04878 2.63196 2.03904 2.04619 2.04594 1.89430 2.13212 1.90941 2.24154 1.79240 1.79097 1.78043 1.90290 1.99532 1.91743 1.96858 1.89598 1.96385 2.02499 1.81920 1.80217 1.92232 1.93341 1.83078 1.94645 1.91783 1.96812 1.92903 1.87223 1.88647 2.29013 2.10552 1.84918 1.93284 1.96319 1.90751 1.94512 1.86647 1.99638 1.86517 1.87069 1.93749 1.89290 1.89820 1.96331 1.90893 1.94236 1.88151 1.88623 1.87862 1.96184 1.93993 1.91183 1.89289 1.87467 1.87975 2.33291 1.99425 1.95369 1.92832 2.14328 2.21137 2.00352 2.12510 2.15450 2.04509 2.18350 2.05221 2.11724 2.08296 2.08294 2.12648 2.08289 2.07373 2.11895 2.09935 2.06458 2.07916 2.10419 2.09979 2.07149 2.10655 2.10513 -1.14488 0.92508 3.05573 -3.12570 0.00078 -1.78466 0.36703 2.39955 1.37513 -2.75636 -0.72385 -0.01148 -3.13211 3.11378 -0.00685 0.01021 3.14007 0.01641 3.13603 -0.01687 3.13668 2.84746 0.65099 -1.41428 0.82019 -1.37628 2.84164 -1.30540 2.78132 0.71605 -0.67104 -2.80674 1.40271 1.34565 -0.79005 -2.86379 -2.81962 1.32788 -0.74586 0.88922 2.97940 -1.23038 -1.04837 1.04181 3.11521 3.07393 -1.11908 0.95432 -1.14614 0.97929 3.05445 0.87762 3.00305 -1.20497 3.00767 -1.15008 0.92508 -2.55236 0.63980 -0.39570 2.79646 1.66182 -1.42920 -1.15891 3.01208 0.92766 3.01375 0.90155 -1.18286 1.03102 -1.08117 3.11760 0.43594 -1.63060 2.56516 2.55749 0.49095 -1.59647 -1.63026 2.58639 0.49897 -0.01631 2.06695 -2.15705 3.08107 -1.11885 0.94033 -0.02424 3.03627 -3.10996 -0.04944 2.34519 -0.87261 -0.71671 2.34866 3.11244 -0.04306 0.04119 -3.11431 -3.10395 0.01049 -0.03886 3.07559 0.01914 -3.11166 -3.13222 0.02016 -0.01699 3.13077 3.13437 -0.00105 -0.01403 3.12139 3.14140 -0.00637 0.00972 3.14055 -3.10525 0.02558 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000756 0.000170 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.320275e-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 1 1 2 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 31 31 32 32 32 33 33 34 34 35 36 6 28 3 10 14 15 14 15 6 7 11 12 8 10 9 16 17 9 13 18 19 20 21 22 23 24 25 26 27 31 42 29 30 33 34 35 36 41 36 37 35 38 39 40 1.4288 0.9646 1.3625 1.4577 1.3431 1.3217 1.3276 1.3618 1.5787 1.5409 1.5416 1.531 1.5323 1.545 1.5384 1.0921 1.0935 1.526 1.3409 1.0939 1.0926 1.0866 1.0891 1.094 1.093 1.0934 1.0923 1.0943 1.094 1.4784 1.0904 1.0775 1.0787 1.4061 1.4024 1.3899 1.39 1.7694 1.391 1.0842 1.3928 1.079 1.0828 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 3 3 10 2 14 6 6 6 7 7 11 1 1 1 5 5 8 5 5 5 9 9 16 6 6 9 7 7 7 8 8 18 2 2 2 6 6 20 5 5 5 22 22 23 5 5 5 25 25 26 8 8 31 2 2 4 3 3 4 13 13 33 35 35 36 31 31 36 31 31 35 32 32 34 32 32 33 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 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 15 15 15 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 28 10 14 14 15 15 7 11 12 11 12 12 5 8 10 8 10 10 9 16 17 16 17 17 9 13 13 8 18 19 18 19 19 6 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 31 42 42 4 29 29 4 30 30 33 34 34 36 41 41 36 37 37 35 38 38 34 39 39 33 40 40 108.5364 122.1598 109.401 128.4325 102.697 102.6147 102.0108 109.0277 114.3242 109.8614 112.7905 108.6316 112.5205 116.0243 104.2322 103.2569 110.1406 110.775 104.8953 111.5242 109.8829 112.7658 110.525 107.2703 108.0867 131.2143 120.6381 105.9501 110.7417 112.4844 109.291 111.4493 106.9403 114.3846 106.8656 107.1832 111.0095 108.456 108.7582 112.4904 109.3741 111.2886 107.8026 108.0719 107.6369 112.4055 111.1504 109.54 108.4544 107.4103 107.7017 133.6639 114.2634 111.9392 110.4845 122.802 126.7012 114.7932 121.7593 123.4439 117.177 125.1028 117.5835 121.3098 119.3442 119.3436 121.8382 119.3415 118.8156 121.4066 120.2831 118.2926 119.1262 120.5613 120.3096 118.687 120.6971 120.6149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 10 14 3 3 3 14 14 14 3 3 10 10 2 2 15 15 14 14 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 11 11 11 1 1 5 5 10 10 1 1 1 5 5 5 8 8 8 5 5 5 16 16 16 17 17 17 6 6 6 13 13 13 6 6 9 9 8 8 42 42 13 13 34 34 13 13 33 33 36 36 41 41 35 35 41 41 31 31 37 37 31 31 38 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 13 13 13 13 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 6 6 6 3 3 10 10 10 10 10 10 14 14 14 14 15 15 14 14 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 36 36 36 36 35 35 35 5 8 10 15 15 6 20 21 6 20 21 4 29 4 29 4 30 2 29 3 30 1 8 10 1 8 10 1 8 10 9 16 17 9 16 17 9 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 9 13 9 13 9 13 2 20 21 2 20 21 2 20 21 8 18 19 8 18 19 8 18 19 7 18 19 7 18 19 31 42 31 42 33 34 33 34 36 37 36 37 35 38 35 38 34 39 34 39 33 40 33 40 32 40 32 40 32 39 32 -65.6016 52.9992 175.0762 -179.0862 0.0436 -102.2649 21.0166 137.4705 78.7829 -157.9355 -41.4817 -0.6573 -179.4562 178.4022 -0.3967 0.5865 179.9134 0.9407 179.6815 -0.9674 179.7184 163.1484 37.2987 -81.0313 46.9936 -78.8561 162.8139 -74.7931 159.3572 41.0272 -38.4495 -160.8169 80.3669 77.0979 -45.2695 -164.0858 -161.5543 76.0783 -42.7379 50.9457 170.705 -70.4978 -60.07 59.6892 178.4865 176.1207 -64.1201 54.6772 -65.6713 56.1069 175.0049 50.2818 172.06 -69.042 172.325 -65.8968 53.0012 -146.2385 36.66 -22.6702 160.2283 95.2168 -81.8847 -66.3944 172.5869 53.159 172.6816 51.6629 -67.765 59.0802 -61.9385 178.6336 24.9801 -93.421 146.9788 146.5376 28.1365 -91.4637 -93.4029 148.196 28.5958 -0.9377 118.4215 -123.5961 176.5284 -64.1124 53.87 -1.3989 173.9617 -178.1963 -2.8357 134.3657 -50.0011 -41.0746 134.5586 178.3293 -2.4676 2.3594 -178.4375 -177.8434 0.6014 -2.2262 176.2186 1.0964 -178.2858 -179.4635 1.1543 -0.9737 179.3802 179.5862 -0.06 -0.8036 178.8429 179.9892 -0.3643 0.5576 179.9413 -177.9172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 2010.5946908584 42 42 42 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 -0.0558505173 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.906700 0.000000 4.079450 1.362484 0.000000 4.309157 2.194245 2.260766 0.000000 2.502379 3.886114 4.740742 5.938947 0.000000 1.428827 2.524228 3.457926 4.440847 1.578732 0.000000 3.715838 4.303262 4.748582 6.418525 1.540911 2.424721 0.000000 2.512123 3.016388 3.414379 4.690279 2.439238 1.532317 2.446570 0.000000 3.712454 4.108601 4.296952 5.970992 2.441270 2.475615 1.538402 1.526029 0.000000 2.348212 1.457721 2.468941 3.613156 2.561098 1.545020 3.099295 2.532696 3.330999 0.000000 2.855086 5.054395 5.956906 6.904539 1.541615 2.540853 2.522918 3.070247 3.066287 3.885451 0.000000 3.212640 4.353163 5.336661 6.407117 1.530953 2.612911 2.558487 3.823894 3.818564 2.917516 2.495685 0.000000 3.137836 3.302598 3.413829 4.393387 3.743276 2.617893 3.722041 1.340855 2.492424 3.387748 4.157334 5.110541 0.000000 3.119395 1.343144 2.208207 1.327630 4.782792 3.331503 5.452010 3.910342 5.210464 2.522509 5.743272 5.162573 3.929472 0.000000 4.702653 2.096388 1.321693 1.361841 5.839986 4.417172 5.987313 4.364793 5.428847 3.502410 6.941095 6.419871 4.046071 2.099270 0.000000 4.561837 5.391168 5.821201 7.507971 2.191335 3.396095 1.092106 3.361320 2.204463 4.149311 2.671895 2.959501 4.572822 6.524945 7.068433 0.000000 4.189040 4.100030 4.408280 6.260178 2.171707 2.816753 1.093511 2.976756 2.177637 2.911661 3.458942 2.682693 4.197683 5.354320 5.711747 1.759985 0.000000 4.206618 5.048779 5.256297 6.794766 2.972742 3.194336 2.180677 2.151376 1.093920 4.297490 3.053987 4.418095 2.822337 6.046512 6.305450 2.399761 3.034564 0.000000 4.548359 4.290220 4.134242 6.052773 3.360217 3.249787 2.201359 2.177582 1.092571 3.723844 4.139712 4.584492 2.790669 5.479986 5.281747 2.782814 2.392977 1.756949 0.000000 3.310325 2.055386 2.532472 4.205926 2.738974 2.184359 2.759165 2.802697 3.130328 1.086553 4.229356 3.018306 3.742850 3.319173 3.769565 3.775608 2.225456 4.195914 3.283438 0.000000 2.508412 2.061372 3.233506 3.934238 2.833168 2.153773 3.680490 3.464165 4.215674 1.089139 4.094800 2.636328 4.352976 2.717403 4.089556 4.624625 3.455551 5.131242 4.697184 1.768596 0.000000 3.014620 5.201540 5.972548 6.904888 2.205405 2.733666 2.797980 2.733318 2.772888 4.238297 1.094032 3.471481 3.583232 5.860354 6.891394 2.965311 3.846061 2.465755 3.851615 4.605526 4.658251 0.000000 3.919044 5.972630 6.819386 7.911333 2.165471 3.489893 2.747555 3.926217 3.540146 4.705612 1.093031 2.754988 5.050530 6.742266 7.878827 2.450302 3.660326 3.382879 4.543568 4.875318 4.861053 1.767154 0.000000 2.650469 5.246356 6.316204 6.929603 2.189986 2.875556 3.485990 3.692510 4.014125 4.150839 1.093389 2.706873 4.657924 5.707974 7.175914 3.704559 4.313118 4.041311 5.090596 4.700481 4.139046 1.770467 1.764770 0.000000 3.724108 4.079760 4.943325 6.165971 2.193591 2.939355 2.770816 4.105909 4.053023 2.673162 3.468522 1.092333 5.371375 4.993307 6.067678 3.280979 2.442180 4.837066 4.600159 2.493354 2.321408 4.350609 3.722742 3.758197 0.000000 2.940157 4.417125 5.582190 6.268348 2.179493 2.847762 3.506479 4.266614 4.580247 3.119039 2.793933 1.094272 5.440342 4.959941 6.511175 3.958411 3.687559 5.144460 5.409130 3.523471 2.544412 3.781484 3.200703 2.558326 1.774084 0.000000 4.134260 5.421269 6.345053 7.495939 2.158955 3.546210 2.872659 4.580211 4.288499 3.972844 2.663339 1.094021 5.897119 6.255054 7.469687 2.858758 3.061728 4.717706 5.057796 3.943482 3.712298 3.705897 2.468792 2.923183 1.762162 1.767012 0.000000 0.964557 3.755329 4.823328 5.028275 2.708791 1.961680 3.904029 2.648399 3.770133 3.206672 2.523574 3.610248 3.155330 3.929753 5.415588 4.606605 4.585440 4.011815 4.708492 4.079408 3.429414 2.456198 3.601501 2.223698 4.312960 3.357687 4.366289 0.000000 2.814114 2.129065 3.234352 2.152513 4.786955 3.435013 5.726976 4.293054 5.637439 2.842789 5.583199 5.013555 4.420790 1.077453 3.155429 6.749125 5.731231 6.401255 6.080101 3.806295 2.701442 5.783541 6.593825 5.346299 4.974109 4.590578 6.088273 3.602154 0.000000 5.721583 3.136481 2.100312 2.153464 6.770705 5.376015 6.762773 5.129557 6.086675 4.490108 7.872717 7.398539 4.653140 3.141136 1.078698 7.820183 6.442621 6.930102 5.780717 4.617049 5.117232 7.755218 8.790907 8.165396 7.002985 7.547952 8.426739 6.386137 4.168654 0.000000 3.335723 3.353557 3.493412 3.676011 4.760935 3.372292 5.036559 2.592414 3.940739 3.914802 5.099994 5.981541 1.478351 3.462717 3.630277 5.938050 5.452382 4.252695 4.219054 4.512259 4.738627 4.546818 6.101903 5.336095 6.237181 6.079282 6.870891 3.368688 3.898760 4.193247 0.000000 5.184332 4.949614 5.028708 3.866064 7.230888 5.734838 7.736914 5.327274 6.733417 5.961318 7.481521 8.235667 4.275493 4.273775 4.366933 8.671264 8.079413 7.024522 6.965046 6.714884 6.516625 6.971570 8.543763 7.425460 8.459092 8.062282 9.202807 5.226947 4.497172 4.625371 2.800170 0.000000 4.604345 3.850341 3.532014 3.563062 5.958174 4.536288 6.044146 3.671853 4.850318 4.747621 6.433968 7.134869 2.462017 3.854081 3.303724 6.968624 6.305391 5.207159 4.842119 5.205405 5.609064 5.877260 7.409071 6.718625 7.245883 7.273312 8.056945 4.741688 4.500423 3.513384 1.406106 2.392355 0.000000 3.041549 3.833298 4.343102 3.903650 5.023596 3.655756 5.666325 3.336815 4.787453 4.329713 5.109751 6.117691 2.556708 3.542026 4.318447 6.531095 6.182903 5.010870 5.293090 5.159986 4.903530 4.599297 6.169125 5.059613 6.516253 5.977804 7.006421 2.907232 3.595414 4.994482 1.402421 2.399176 2.402105 0.000000 4.134960 4.617810 5.043175 3.999597 6.323564 4.908725 7.021924 4.686918 6.149454 5.368943 6.405188 7.304678 3.823570 3.961718 4.652491 7.909430 7.480221 6.382182 6.586294 6.241874 5.831154 5.922537 7.473660 6.233558 7.661488 7.046824 8.229134 4.051167 3.928701 5.188905 2.437685 1.389889 2.780288 1.392771 0.000000 5.400065 4.632417 4.358191 3.666203 7.095101 5.601519 7.332725 4.934211 6.199465 5.714116 7.513462 8.182190 3.762697 4.246188 3.721713 8.277316 7.582196 6.539582 6.226862 6.279374 6.440453 6.970932 8.534728 7.653438 8.295458 8.183390 9.147156 5.529909 4.778353 3.771269 2.444507 1.390023 1.391011 2.790393 2.423204 0.000000 5.205192 4.071346 3.419157 3.956380 6.171385 4.848729 5.990279 3.801255 4.716679 4.939941 6.772722 7.370348 2.639102 4.335463 3.312826 6.888505 6.147167 5.107784 4.467689 5.176377 5.899550 6.215917 7.672616 7.205685 7.380140 7.650973 8.259116 5.397869 5.139277 3.299253 2.155589 3.371436 1.084167 3.387942 3.864398 2.136376 0.000000 2.439031 4.079519 4.837066 4.520193 4.478124 3.297587 5.319284 3.228989 4.623403 4.238852 4.333616 5.536459 2.810433 3.864874 5.004806 6.101150 5.953570 4.759474 5.324731 5.132866 4.684969 3.854367 5.388921 4.150188 6.083313 5.317174 6.354690 2.051529 3.685670 5.799849 2.158059 3.367861 3.389180 1.079014 2.128069 3.868541 4.293309 0.000000 4.445649 5.307715 5.898268 4.647807 6.782717 5.452729 7.651055 5.430562 6.898755 5.965887 6.716389 7.657508 4.705455 4.510563 5.489626 8.500207 8.157916 7.085770 7.440120 6.921674 6.272361 6.282709 7.775280 6.375550 8.091156 7.261571 8.551773 4.275235 4.229287 6.075347 3.416644 2.152830 3.862955 2.152775 1.082797 3.403495 4.947013 2.450820 0.000000 6.409628 5.318419 4.821458 4.116358 8.017496 6.524164 8.146983 5.802554 6.974962 6.499840 8.510099 9.088729 4.616271 4.935467 4.023785 9.096516 8.316555 7.335703 6.866268 6.971509 7.242046 7.964638 9.514967 8.692878 9.123806 9.126259 10.064295 6.584928 5.556675 3.776706 3.424210 2.154263 2.154292 3.873056 3.404390 1.082663 2.465009 4.951120 4.297867 0.000000 6.694537 6.388799 6.443347 4.877626 8.887657 7.380850 9.469444 7.079391 8.499505 7.499942 9.106883 9.798079 6.044548 5.491958 5.545306 10.414002 9.783700 8.786584 8.717256 8.285669 7.937961 8.621181 10.179672 8.944066 10.004310 9.519784 10.784425 6.740540 5.596062 5.636538 4.569451 1.769367 4.023247 4.028084 2.733636 2.733738 4.870046 4.861633 2.873133 2.875541 0.000000 4.186994 4.149081 3.966745 5.148028 4.420258 3.525328 4.053206 2.046604 2.586985 4.244899 4.772513 5.849772 1.090433 4.853994 4.591370 4.770193 4.517068 2.698341 2.572567 4.389173 5.269972 4.077756 5.532192 5.411442 6.077596 6.307125 6.540691 4.131178 5.440634 4.999857 2.139896 4.745747 2.659115 3.349033 4.498850 4.009743 2.482582 3.690264 5.434015 4.707295 6.479518 0.000000 C17H20ClN3O 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 0 297.6543999999999 AuxInfo=1/0/N:11,12,33,34,36,35,9,7,13,10,15,14,31,8,32,5,6,41,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ONN2N2CCCC3CCCCC3C3C3HHHHHHHHHHHHHHHC3C3C3C3C3C3HHHHClH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s13;;s31;s31;s32s34;s32s33;s33;s34;s35;s36;s32;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5365702 0.1656068 0.1532877 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= 612 RedAO= T EigKep= 1.06D-06 NBF= 612 NBsUse= 610 1.00D-06 EigRej= 5.49D-07 NBFU= 610 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= 631 630 631 631 631 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.83723210563 -1359.83723211 1 1.354779309454e+03 -7.207225031433e+03 2.482063371791e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12979 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 840000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.42D-14 1.00D-09 XBig12= 3.30D+02 1.12D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.42D-14 1.00D-09 XBig12= 5.89D+01 8.17D-01. 126 vectors produced by pass 2 Test12= 4.42D-14 1.00D-09 XBig12= 5.14D-01 8.04D-02. 126 vectors produced by pass 3 Test12= 4.42D-14 1.00D-09 XBig12= 2.55D-03 3.48D-03. 126 vectors produced by pass 4 Test12= 4.42D-14 1.00D-09 XBig12= 7.25D-06 1.82D-04. 116 vectors produced by pass 5 Test12= 4.42D-14 1.00D-09 XBig12= 1.37D-08 8.63D-06. 38 vectors produced by pass 6 Test12= 4.42D-14 1.00D-09 XBig12= 1.87D-11 2.48D-07. 3 vectors produced by pass 7 Test12= 4.42D-14 1.00D-09 XBig12= 2.10D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 787 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 341.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 436.519 15.999 264.668 -13.963 26.448 322.951 439.692 17.064 272.906 -17.258 33.567 343.291 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT112023.100S Thu Aug 12 00:35:39 2021 -3.30107886e+00 -1.27705709e+00 3.06767016e-01 4.36518643e+02 1.59993928e+01 2.64668088e+02 -1.39627435e+01 2.64482986e+01 3.22951322e+02 -0.4129 -0.0011 -0.0004 0.0023 7.8116 11.2425 31.7662 42.3724 57.9321 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.1013 42.3007 57.8814 73.3005 93.5256 103.6417 109.6897 134.9000 179.2755 183.3984 194.8093 229.5576 250.8311 271.3648 276.9316 295.8500 306.5338 324.4306 335.6970 363.9106 379.4808 399.9409 415.0552 421.4282 454.5657 469.9206 472.7990 495.0350 526.0293 563.9874 599.6948 634.3236 642.4424 653.8170 685.5061 690.0082 710.8332 731.2951 748.4228 785.9091 824.8051 830.1938 851.8255 866.1665 885.0308 905.9304 909.4212 913.8416 923.3511 937.3782 963.7644 965.2680 982.7500 987.0207 1003.1969 1016.0903 1022.7522 1024.1272 1031.6370 1060.4300 1079.5983 1095.6143 1127.9804 1132.2420 1138.8143 1149.9293 1187.1739 1210.0198 1220.6040 1226.4784 1233.6450 1243.0951 1251.8895 1268.4577 1289.7349 1304.9083 1319.2965 1329.3229 1334.3480 1342.5506 1350.8533 1390.5196 1399.6107 1404.6588 1407.9824 1415.2727 1429.8340 1460.3077 1465.2085 1480.5878 1482.2812 1487.1447 1500.0648 1501.4431 1506.7171 1515.2183 1538.5968 1598.8108 1623.0815 1704.4495 3021.1847 3025.1723 3035.8390 3042.1509 3070.4716 3081.5104 3085.8913 3088.1719 3092.8513 3093.8664 3096.2354 3101.7182 3169.1373 3176.8812 3196.5390 3201.2874 3236.1664 3259.8314 3278.2150 3805.9602 6.3430 7.0455 3.7248 4.2384 4.9720 5.4455 5.8984 5.8937 4.2074 2.5570 3.0866 5.5000 1.4015 2.5930 2.2564 3.7180 5.8122 2.0085 2.2043 3.5773 2.5178 2.5728 2.6018 3.0033 2.0341 2.0472 2.5522 2.6082 2.6474 3.6056 3.1329 3.8377 6.1331 4.0030 4.6109 3.6283 4.6430 4.0740 4.8534 1.7328 1.7327 1.2661 3.2959 2.0735 1.4697 1.9968 1.4117 1.9274 6.6177 1.9184 1.4943 1.4065 1.3674 1.7145 2.1428 2.1421 2.6680 3.6771 3.8921 2.5592 2.8707 2.9343 2.0705 1.5654 1.5811 1.9984 1.8991 1.1291 2.4970 3.0187 1.6858 1.7851 2.8623 1.9231 2.5631 3.2792 1.7851 1.3452 2.2519 1.5683 1.8325 1.6313 1.3208 1.8020 1.4484 1.2155 2.0154 1.1241 1.2820 1.0915 1.1172 1.6435 1.1292 1.0703 1.0684 2.2365 3.3995 6.4463 5.7389 9.0710 1.0354 1.0368 1.0613 1.0656 1.0984 1.1020 1.1043 1.1025 1.1020 1.0917 1.0859 1.0725 1.1037 1.0897 1.0917 1.0948 1.0915 1.0957 1.0989 1.0664 0.0036 0.0074 0.0074 0.0134 0.0256 0.0345 0.0418 0.0632 0.0797 0.0507 0.0690 0.1708 0.0520 0.1125 0.1020 0.1917 0.3218 0.1246 0.1464 0.2791 0.2136 0.2425 0.2641 0.3143 0.2476 0.2664 0.3361 0.3766 0.4316 0.6757 0.6638 0.9098 1.4914 1.0082 1.2766 1.0178 1.3822 1.2837 1.6017 0.6306 0.6945 0.5141 1.4091 0.9166 0.6782 0.9655 0.6879 0.9484 3.3242 0.9932 0.8177 0.7721 0.7781 0.9841 1.2706 1.3030 1.6443 2.2723 2.4405 1.6956 1.9713 2.0752 1.5522 1.1823 1.2082 1.5570 1.5770 0.9740 2.1919 2.6754 1.5116 1.6252 2.6430 1.8231 2.5120 3.2899 1.8306 1.4005 2.3624 1.6655 1.9702 1.8584 1.5244 2.0948 1.6917 1.4344 2.4276 1.4123 1.6215 1.4098 1.4462 2.1415 1.4971 1.4216 1.4290 3.0253 4.7415 9.7086 8.9075 15.5266 5.5684 5.5902 5.7627 5.8103 6.1013 6.1652 6.1960 6.1951 6.2107 6.1566 6.1335 6.0791 6.5311 6.4795 6.5721 6.6107 6.7349 6.8598 6.9579 9.1013 0.2457 0.0552 1.1896 1.5357 1.6645 2.5050 0.7957 0.2871 0.3596 1.7053 0.7891 0.4905 0.7244 1.1792 6.7352 3.3294 1.1355 13.2446 24.0668 4.2741 4.4233 13.0179 16.6004 3.9121 151.0212 75.4791 49.4149 38.9880 41.3393 1.8203 24.9544 6.4372 2.3760 20.5165 16.2227 48.2354 29.5748 8.2131 25.1136 3.3715 46.7128 0.9383 20.1934 33.0062 22.6014 84.3113 2.8842 21.7672 6.7552 0.7198 2.5903 1.3114 1.5883 8.1408 13.6023 19.8766 34.3908 41.0344 18.6756 7.2247 112.2761 66.5982 74.5782 5.1427 48.8018 8.8683 1.2271 1.3739 23.6770 6.0526 56.0093 22.3100 2.1382 23.4961 49.3251 1.0547 8.5288 4.2467 45.2012 7.2487 24.6168 1.5104 12.4638 36.5923 7.6551 6.2251 1.7642 6.0535 27.7734 6.4633 5.5263 15.6631 5.1812 11.0189 9.1649 113.6273 99.3292 3.1552 4.0692 10.1972 44.8761 38.9445 36.2584 53.2986 37.7344 39.8721 54.5438 52.4820 82.5971 59.2655 28.4807 29.9943 1.8813 8.5179 1.8733 3.4488 9.4949 2.0104 4.8124 97.4979 -0.08 -0.06 -0.01 0.07 -0.09 -0.05 0.13 -0.09 -0.07 0.08 -0.18 -0.12 -0.05 0.06 0.04 -0.03 -0.02 0.00 -0.00 0.04 0.05 -0.02 -0.05 -0.01 -0.01 -0.06 0.00 0.04 -0.03 -0.01 -0.13 0.07 0.00 -0.04 0.12 0.08 -0.02 -0.06 -0.01 0.04 -0.14 -0.08 0.13 -0.14 -0.12 -0.03 0.09 0.06 0.07 0.05 0.08 -0.05 -0.07 -0.06 0.02 -0.12 0.04 0.09 0.00 0.01 0.02 -0.01 0.00 -0.14 0.03 -0.03 -0.14 0.12 0.03 -0.17 0.09 -0.01 0.01 0.11 0.11 -0.07 0.13 0.06 -0.06 0.16 0.09 -0.10 -0.06 0.01 -0.01 -0.15 -0.07 0.17 -0.16 -0.14 -0.01 -0.04 0.01 -0.00 0.08 0.04 -0.02 -0.12 0.09 0.00 0.10 -0.05 0.01 0.16 -0.03 -0.02 -0.06 0.11 -0.03 -0.23 0.14 0.01 0.17 -0.12 0.02 0.27 -0.09 -0.03 -0.13 0.17 -0.00 0.19 0.06 -0.03 -0.09 -0.02 0.09 -0.07 0.06 0.11 -0.06 0.04 0.06 0.00 0.02 0.11 -0.03 0.07 0.05 0.02 -0.05 0.06 -0.03 0.02 -0.01 0.05 -0.07 -0.02 -0.03 0.05 -0.07 0.02 -0.01 0.10 -0.04 0.00 0.01 0.02 -0.04 0.12 0.03 -0.10 -0.05 -0.05 0.09 0.13 -0.08 0.07 0.07 0.02 0.05 -0.04 0.08 -0.11 0.01 0.06 -0.09 -0.11 0.03 -0.00 -0.09 0.03 -0.01 0.09 -0.01 -0.03 0.14 -0.04 -0.01 -0.03 0.01 -0.00 -0.00 0.05 -0.08 0.05 -0.00 -0.02 0.13 0.03 -0.11 0.17 0.01 -0.08 0.11 0.06 -0.15 0.02 -0.07 0.05 0.17 -0.13 0.08 0.04 0.06 0.04 -0.05 -0.07 0.09 -0.10 0.03 -0.03 -0.06 0.06 -0.00 -0.05 -0.19 0.14 -0.08 -0.14 0.08 -0.08 0.11 -0.06 -0.05 0.15 -0.04 -0.04 -0.31 0.24 -0.08 -0.22 0.12 -0.09 0.23 -0.15 -0.15 0.16 -0.15 -0.07 -0.04 0.10 -0.02 -0.06 -0.02 -0.01 -0.00 -0.03 -0.09 -0.03 0.02 0.03 -0.04 0.14 0.00 -0.01 0.00 0.00 -0.01 -0.04 0.01 0.11 -0.02 0.01 0.06 -0.02 0.02 0.21 0.02 0.00 -0.01 -0.11 0.01 -0.04 0.14 0.01 -0.10 -0.08 0.00 0.03 -0.02 0.06 -0.01 0.05 -0.06 -0.05 0.12 0.02 0.12 0.03 -0.01 0.12 -0.11 0.01 0.25 0.17 0.05 0.34 -0.07 -0.06 0.03 -0.19 0.08 -0.07 -0.16 -0.00 0.02 0.21 0.00 -0.03 0.16 0.02 -0.14 0.16 0.02 -0.08 -0.18 0.01 -0.21 -0.07 0.00 -0.09 -0.04 -0.01 -0.06 0.02 0.13 0.01 0.04 -0.11 -0.08 0.18 0.01 -0.03 -0.01 0.01 -0.01 -0.02 0.03 -0.12 0.04 -0.01 0.05 -0.06 -0.01 0.07 -0.06 0.03 -0.11 0.04 0.04 -0.20 0.08 -0.02 0.12 -0.10 -0.02 0.15 -0.10 0.04 -0.18 0.07 -0.00 0.04 -0.04 -0.00 0.08 -0.00 0.07 0.15 0.03 -0.04 0.07 0.01 0.11 -0.09 0.03 -0.04 0.00 -0.14 0.04 -0.03 -0.02 0.02 0.06 0.03 -0.03 -0.03 -0.04 -0.01 0.04 0.03 -0.02 0.10 0.02 -0.05 0.07 0.10 0.15 -0.05 0.01 0.04 -0.11 -0.08 -0.02 -0.03 0.03 -0.13 0.12 -0.09 0.10 -0.12 -0.06 0.01 -0.10 -0.06 -0.13 -0.04 -0.08 0.01 0.13 0.14 -0.05 0.21 -0.05 -0.00 0.02 0.18 -0.13 0.12 0.14 0.16 0.01 0.06 0.16 -0.11 -0.03 0.21 -0.07 0.03 -0.03 -0.10 -0.10 0.10 -0.10 -0.05 0.07 -0.17 -0.12 0.08 0.14 -0.03 -0.25 0.24 -0.13 0.20 -0.23 -0.08 -0.02 -0.06 0.04 -0.03 -0.02 0.02 -0.01 -0.10 0.06 -0.03 -0.02 0.02 -0.03 -0.00 0.01 -0.01 -0.08 0.05 -0.00 -0.14 0.08 -0.03 -0.00 0.01 -0.04 0.04 -0.01 -0.01 -0.11 0.06 -0.04 0.03 -0.01 -0.04 -0.05 0.03 -0.02 -0.07 0.01 0.00 -0.00 -0.02 0.02 -0.17 0.05 -0.04 0.16 -0.03 -0.02 0.04 0.04 -0.01 -0.01 -0.01 0.02 0.10 0.04 -0.00 -0.02 -0.02 0.03 0.08 0.03 0.02 -0.02 -0.05 -0.09 0.04 0.09 -0.02 0.04 0.03 -0.01 -0.13 -0.08 -0.04 0.19 -0.07 -0.00 -0.06 0.04 0.01 0.13 0.08 0.05 0.11 0.01 -0.01 0.11 0.10 0.09 0.14 -0.02 -0.01 0.01 -0.09 0.05 -0.05 -0.07 -0.12 0.03 0.11 -0.10 0.09 0.09 -0.09 -0.01 0.09 0.03 0.05 0.00 -0.06 -0.01 0.02 -0.04 0.08 0.08 0.02 -0.07 0.08 -0.06 0.35 -0.13 0.00 -0.15 0.09 -0.01 -0.11 -0.09 0.02 -0.01 -0.00 -0.07 0.02 -0.11 0.07 -0.18 -0.04 0.09 -0.14 0.01 -0.06 0.08 -0.07 -0.14 0.08 -0.15 0.12 -0.26 -0.04 0.16 -0.20 0.06 -0.12 0.19 -0.08 0.05 0.06 0.09 0.01 -0.18 -0.09 0.01 0.09 0.01 -0.02 0.05 0.03 -0.05 0.28 -0.07 -0.00 -0.04 -0.02 0.00 0.01 0.02 -0.00 0.05 0.02 -0.00 0.00 0.02 0.00 -0.01 -0.01 0.02 0.06 0.03 -0.03 0.05 0.07 0.05 0.00 0.03 -0.01 -0.01 0.02 -0.01 -0.16 -0.07 0.01 -0.15 0.06 -0.04 0.22 -0.10 0.03 -0.04 0.03 -0.06 -0.01 0.01 0.03 0.09 0.13 0.05 0.15 -0.03 0.01 0.02 0.12 -0.09 0.08 0.10 0.05 0.03 0.05 0.05 -0.02 0.01 0.08 0.00 0.04 -0.03 -0.01 0.02 -0.02 -0.01 0.02 -0.01 -0.03 0.03 0.07 0.09 0.01 0.04 -0.36 0.14 -0.06 0.37 -0.17 -0.01 -0.17 -0.07 0.01 -0.06 0.00 -0.05 -0.15 -0.04 0.04 -0.14 -0.07 0.06 -0.09 -0.03 -0.04 -0.09 0.00 -0.09 -0.17 -0.04 0.07 -0.15 -0.11 0.10 -0.06 -0.03 -0.08 -0.07 0.03 0.02 0.07 0.05 -0.01 -0.25 -0.09 0.02 -0.13 0.02 0.05 -0.01 -0.04 -0.00 0.03 -0.04 -0.04 0.33 -0.09 0.02 0.00 0.00 0.04 -0.06 0.01 0.03 0.01 0.00 0.01 -0.06 0.03 -0.01 -0.08 -0.00 0.07 -0.07 -0.05 -0.05 0.01 -0.02 0.06 0.05 0.00 0.00 -0.04 0.07 0.02 0.18 -0.07 -0.06 0.23 -0.07 -0.01 0.07 -0.01 0.10 0.02 0.02 -0.05 -0.10 -0.09 -0.02 -0.16 0.05 0.04 -0.04 -0.10 0.10 -0.12 -0.08 -0.07 -0.03 -0.04 -0.06 0.06 -0.00 -0.08 0.02 -0.02 0.08 0.04 0.02 0.07 0.05 0.01 0.05 0.07 -0.01 -0.06 -0.13 0.02 0.05 0.20 -0.09 -0.11 0.31 -0.07 0.00 -0.06 0.09 -0.02 -0.05 0.03 0.04 -0.17 0.13 -0.04 0.03 0.03 -0.05 0.05 -0.00 0.03 -0.17 0.10 0.08 -0.27 0.18 -0.06 0.10 0.01 -0.09 0.14 -0.05 0.07 -0.27 0.14 -0.05 -0.01 -0.04 -0.02 -0.03 0.07 -0.00 -0.03 0.03 0.11 -0.09 0.10 0.12 0.00 0.05 0.05 0.09 -0.03 0.01 -0.03 0.01 0.01 -0.04 0.04 -0.03 0.04 -0.02 -0.04 -0.07 0.03 -0.05 0.02 0.03 0.08 -0.04 0.11 0.02 -0.06 0.11 0.09 -0.10 -0.10 -0.04 -0.10 -0.01 0.07 -0.03 0.05 0.08 0.11 -0.02 -0.05 0.07 -0.02 0.00 0.05 -0.06 -0.10 0.05 0.09 -0.03 0.07 -0.01 0.12 -0.05 0.15 0.07 0.03 0.13 -0.00 -0.02 0.18 0.02 -0.05 0.10 0.05 -0.15 0.14 0.08 -0.08 -0.18 0.16 -0.18 -0.06 0.08 -0.09 -0.15 -0.03 -0.03 0.01 0.05 -0.07 0.07 0.08 0.19 -0.07 -0.07 0.02 -0.09 -0.08 0.12 -0.08 -0.10 0.06 -0.09 -0.07 0.13 -0.14 -0.07 0.19 -0.15 -0.10 0.11 -0.08 -0.12 0.02 -0.08 -0.05 0.13 -0.17 -0.06 0.24 -0.17 -0.11 0.09 -0.05 -0.01 -0.09 0.09 0.02 -0.14 -0.03 0.10 -0.05 0.13 0.00 0.09 -0.14 -0.05 0.02 -0.08 0.07 -0.04 0.06 0.05 -0.00 0.04 0.04 0.05 0.05 0.00 -0.11 0.04 -0.00 0.06 0.07 0.01 -0.02 0.06 0.02 0.04 -0.15 0.15 0.02 -0.09 -0.03 0.03 0.13 -0.02 -0.07 0.01 0.08 0.06 -0.06 -0.01 -0.06 0.04 0.04 -0.19 -0.01 -0.09 -0.13 0.07 0.09 -0.02 0.08 -0.04 0.01 0.06 -0.04 0.13 -0.27 0.08 -0.13 -0.23 0.22 0.02 -0.15 0.19 -0.08 -0.09 0.15 0.13 -0.11 -0.06 0.01 0.21 -0.09 0.12 0.10 -0.02 -0.01 0.17 0.11 -0.04 0.22 0.14 0.10 -0.08 -0.04 -0.13 0.11 -0.04 -0.03 -0.03 -0.07 0.05 -0.04 -0.07 -0.01 -0.03 -0.05 0.01 -0.05 -0.05 0.07 -0.07 -0.07 0.02 -0.03 -0.08 -0.04 -0.02 -0.02 -0.01 -0.06 -0.04 0.09 -0.08 -0.08 0.01 -0.02 -0.05 -0.03 0.04 0.00 -0.20 -0.02 0.04 -0.07 0.08 -0.03 -0.05 0.04 -0.02 -0.03 0.02 -0.06 -0.00 -0.03 -0.01 -0.01 -0.02 -0.00 -0.05 0.03 -0.06 -0.07 -0.02 -0.01 0.01 0.04 -0.01 0.16 0.06 -0.02 -0.05 0.04 -0.06 0.03 -0.14 0.07 0.11 -0.01 0.01 0.02 0.02 -0.05 -0.04 0.01 -0.03 0.00 -0.02 0.03 -0.23 -0.03 -0.26 -0.10 -0.05 0.05 0.24 0.34 -0.03 0.41 -0.09 -0.02 -0.07 0.05 -0.02 -0.04 0.04 -0.22 -0.05 -0.05 -0.11 0.10 -0.34 0.10 0.06 -0.11 0.08 0.08 0.09 0.13 0.19 0.01 0.06 0.14 -0.10 0.03 -0.07 0.11 -0.07 -0.06 0.02 -0.02 0.03 -0.05 0.01 -0.00 -0.00 0.03 0.02 -0.02 0.02 -0.01 -0.01 0.02 0.02 -0.01 0.02 0.03 -0.02 0.02 0.00 -0.01 0.03 -0.01 -0.01 0.03 0.01 -0.02 0.01 0.04 -0.03 0.02 -0.01 -0.00 0.04 -0.01 -0.01 0.03 0.08 0.03 0.08 -0.03 0.11 -0.10 0.07 -0.02 -0.08 0.04 -0.02 -0.06 -0.09 0.00 0.03 0.05 0.01 0.03 0.00 0.06 0.03 0.12 -0.00 -0.00 -0.02 0.06 -0.05 -0.11 -0.01 -0.05 0.01 0.00 -0.04 0.05 0.07 0.16 0.04 -0.11 0.00 -0.06 0.02 -0.09 -0.01 -0.01 -0.05 -0.06 -0.00 -0.06 0.27 -0.02 0.21 0.15 0.01 -0.15 -0.16 -0.23 -0.07 -0.31 0.12 -0.09 0.01 -0.03 -0.06 -0.06 -0.02 -0.08 0.03 0.08 -0.06 0.11 0.07 -0.05 -0.00 0.07 0.03 0.03 -0.08 0.38 0.12 -0.03 0.19 -0.03 -0.35 0.05 -0.02 0.13 -0.11 -0.00 -0.01 -0.02 -0.11 0.00 0.01 -0.02 -0.00 0.02 0.03 -0.03 0.01 -0.01 -0.01 0.02 0.01 -0.02 0.02 0.04 -0.03 0.01 0.01 -0.02 0.02 -0.02 -0.01 0.03 -0.00 -0.02 0.01 0.05 -0.04 0.01 0.01 -0.01 0.03 -0.01 -0.01 0.02 -0.15 0.00 0.01 -0.08 0.19 0.06 -0.02 0.03 0.07 -0.00 0.02 0.05 0.04 -0.00 -0.07 -0.00 0.00 -0.08 0.05 0.07 -0.14 -0.04 -0.01 -0.12 0.10 0.08 -0.17 -0.09 0.01 0.02 0.04 -0.01 0.02 -0.02 0.00 -0.06 -0.07 -0.06 -0.05 0.18 -0.04 0.05 0.02 0.02 0.06 0.03 0.01 -0.16 -0.03 -0.06 -0.12 -0.04 0.01 -0.13 -0.15 -0.18 -0.27 -0.24 0.13 0.01 0.11 -0.06 0.09 0.01 -0.04 0.05 0.02 0.00 0.04 -0.08 -0.00 0.04 0.00 0.00 -0.10 -0.06 -0.11 -0.02 -0.11 -0.04 -0.05 -0.11 -0.09 0.03 -0.07 0.33 0.05 0.02 0.01 0.06 0.04 -0.00 -0.05 0.12 -0.13 0.07 -0.16 0.00 0.00 -0.00 -0.10 0.01 0.03 -0.08 0.05 -0.12 -0.01 0.04 -0.16 -0.01 0.02 0.03 -0.11 0.02 0.06 -0.13 0.04 -0.17 0.01 0.04 -0.21 0.04 0.08 0.08 -0.01 0.05 0.17 -0.04 0.07 0.01 0.04 -0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.03 0.01 0.00 0.00 -0.01 0.02 -0.03 -0.01 -0.01 0.00 -0.03 -0.02 -0.02 -0.00 0.01 0.00 -0.04 0.00 -0.00 -0.08 -0.03 0.01 -0.01 -0.04 0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.03 0.05 -0.04 0.02 0.03 -0.04 -0.06 -0.02 -0.04 -0.04 -0.04 -0.00 -0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.26 -0.02 0.18 -0.10 0.10 -0.26 0.21 -0.07 0.07 0.25 0.05 -0.25 -0.40 -0.38 -0.09 -0.18 0.22 0.42 0.08 0.01 0.05 -0.02 0.01 0.00 0.02 -0.01 -0.00 0.00 -0.02 0.02 0.02 0.04 0.00 0.00 -0.01 0.02 0.02 0.00 0.02 0.02 0.04 0.01 0.01 0.02 0.01 0.01 -0.01 0.02 0.04 -0.01 0.01 0.02 0.05 0.00 -0.00 0.03 0.02 0.02 -0.02 -0.03 -0.03 -0.08 -0.00 0.03 0.02 -0.04 -0.02 0.03 -0.01 -0.01 0.02 -0.00 -0.00 -0.02 0.00 0.04 -0.03 0.02 0.04 -0.03 -0.01 0.06 -0.05 0.03 0.05 0.01 -0.01 0.08 -0.04 0.00 0.00 -0.01 0.00 -0.05 -0.02 0.03 0.11 0.02 0.01 0.05 0.11 0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.07 -0.07 0.03 0.04 -0.05 0.05 0.11 -0.05 -0.02 0.08 -0.06 0.02 -0.01 -0.03 0.01 -0.01 -0.01 0.01 -0.41 -0.08 0.32 -0.16 0.17 -0.36 0.31 -0.14 0.15 0.28 0.05 -0.06 0.04 -0.11 -0.00 0.04 0.19 0.10 -0.01 0.01 -0.10 -0.02 0.02 -0.01 0.01 -0.03 0.01 -0.01 0.06 -0.05 -0.06 -0.09 -0.03 -0.00 0.02 -0.04 -0.07 0.01 -0.04 -0.07 -0.07 -0.05 -0.02 -0.08 -0.04 0.01 0.03 -0.05 -0.10 0.02 -0.01 -0.07 -0.09 -0.04 0.02 -0.12 -0.06 -0.06 0.05 0.08 0.08 0.19 0.02 0.11 -0.02 0.03 -0.02 -0.08 0.06 -0.02 -0.05 0.03 -0.07 -0.00 -0.03 0.04 0.02 -0.03 0.04 -0.02 -0.01 0.07 0.11 -0.04 0.02 0.01 0.01 0.01 0.03 -0.02 -0.00 -0.04 0.02 0.07 0.03 -0.05 -0.04 0.02 0.04 0.02 0.06 0.02 -0.06 -0.06 0.02 -0.04 0.00 -0.02 0.01 0.22 -0.02 0.17 0.13 -0.08 -0.05 0.01 -0.09 0.01 -0.03 0.02 -0.02 -0.06 0.02 0.01 -0.02 0.02 0.38 0.06 -0.32 0.16 -0.11 0.30 -0.27 0.14 -0.16 0.11 0.05 -0.05 -0.27 -0.12 -0.04 -0.09 0.12 0.31 -0.02 -0.03 -0.04 -0.09 -0.09 0.04 -0.03 0.04 -0.06 -0.00 0.01 -0.01 -0.03 -0.03 -0.04 0.01 -0.01 -0.02 -0.03 -0.00 -0.02 -0.04 -0.02 -0.04 -0.01 -0.04 -0.04 0.02 -0.01 -0.02 -0.04 -0.01 0.01 -0.05 -0.02 -0.05 0.01 -0.06 -0.04 -0.01 0.02 0.04 0.03 0.14 0.04 -0.05 -0.16 -0.02 -0.04 0.22 0.02 0.07 0.18 0.03 0.06 -0.07 0.01 -0.01 -0.04 -0.02 0.03 -0.06 -0.02 -0.01 -0.04 -0.03 0.02 -0.03 0.00 0.00 0.03 -0.01 0.01 0.00 0.03 -0.12 -0.03 -0.05 -0.03 -0.05 -0.03 0.01 0.02 0.05 -0.04 0.12 0.02 0.12 -0.02 0.02 0.01 -0.08 -0.02 -0.07 -0.05 -0.04 0.01 0.04 0.06 -0.01 0.08 -0.04 -0.05 -0.09 0.04 -0.02 0.01 0.04 0.10 -0.07 -0.31 -0.07 -0.03 0.31 -0.49 0.02 -0.16 0.04 -0.03 -0.11 -0.09 -0.15 -0.05 -0.04 -0.01 0.06 -0.23 -0.16 -0.03 -0.11 0.15 0.01 0.20 -0.12 0.02 0.01 -0.03 0.04 -0.02 0.01 -0.07 0.04 -0.03 0.00 -0.02 -0.03 0.03 -0.04 -0.00 -0.04 0.01 0.01 -0.07 0.08 -0.03 0.01 -0.05 -0.03 0.06 -0.08 -0.00 -0.05 0.03 0.01 -0.10 0.03 0.01 0.04 0.00 0.10 0.07 0.07 -0.14 0.04 -0.03 0.08 0.07 0.04 0.08 0.06 -0.02 -0.05 -0.02 0.03 -0.01 -0.01 0.04 -0.04 -0.03 0.07 0.00 0.00 0.01 -0.03 -0.07 0.08 0.02 -0.01 0.01 -0.02 0.01 -0.00 -0.01 0.01 0.03 0.02 0.02 0.02 -0.04 -0.15 -0.07 0.02 0.04 0.05 -0.01 -0.01 0.07 0.01 0.02 0.06 0.00 -0.00 0.08 0.05 0.08 0.14 0.10 -0.06 -0.06 -0.08 -0.01 0.04 0.00 0.01 0.10 -0.01 -0.09 0.02 -0.02 0.17 -0.16 -0.00 -0.04 0.08 0.02 0.02 -0.01 -0.00 0.01 0.02 0.06 0.06 0.05 -0.14 0.14 -0.14 0.02 0.05 0.11 -0.03 -0.04 -0.02 0.11 -0.16 0.03 -0.06 0.24 -0.12 0.10 -0.03 0.06 0.10 -0.13 0.12 -0.01 0.12 -0.04 -0.01 0.21 -0.27 0.10 -0.07 0.11 0.13 -0.22 0.25 0.00 0.15 -0.09 -0.03 0.29 -0.14 -0.03 -0.09 0.07 -0.11 -0.17 0.17 0.03 0.04 0.01 0.01 -0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.02 -0.03 -0.03 0.02 -0.02 -0.03 0.03 0.04 -0.03 0.00 -0.01 -0.02 0.01 0.02 -0.03 0.00 -0.01 0.02 -0.11 -0.03 0.01 -0.14 -0.04 0.04 0.00 0.03 -0.01 0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.10 0.01 0.09 0.05 -0.07 -0.01 0.02 -0.03 0.02 0.01 -0.03 0.02 -0.04 0.05 -0.04 0.02 0.04 -0.23 -0.07 0.10 -0.16 0.08 -0.08 -0.02 -0.10 0.04 -0.52 -0.13 0.34 0.02 0.38 0.07 -0.00 -0.38 -0.21 0.02 0.02 -0.09 0.02 0.01 0.00 0.02 0.00 0.01 0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.03 0.02 -0.01 0.02 -0.02 0.01 -0.02 0.00 -0.01 -0.00 0.01 0.00 0.08 0.00 -0.09 -0.14 -0.03 -0.02 0.02 0.08 0.04 0.03 0.06 -0.03 -0.02 -0.03 0.01 0.04 -0.01 -0.00 0.00 -0.03 0.02 0.06 -0.01 0.01 0.02 -0.03 0.00 -0.01 -0.04 0.01 -0.01 -0.03 0.15 0.03 -0.01 -0.06 0.01 0.02 0.00 0.03 -0.00 -0.07 -0.01 0.04 0.03 0.01 -0.01 -0.01 0.11 -0.01 0.08 0.07 -0.02 -0.02 -0.03 -0.12 0.01 -0.08 0.01 -0.08 -0.02 -0.09 0.09 -0.01 -0.06 -0.06 0.08 0.24 0.11 -0.00 -0.39 0.54 0.01 0.10 -0.23 -0.02 0.14 -0.01 0.19 0.03 -0.00 -0.14 -0.06 0.18 -0.12 0.27 -0.13 -0.02 0.05 0.08 0.01 -0.05 0.01 -0.02 0.02 -0.01 0.03 -0.03 0.01 -0.03 0.01 0.00 -0.03 0.02 -0.01 0.01 -0.01 -0.00 0.01 -0.02 0.02 -0.04 0.02 0.02 -0.06 0.03 -0.02 0.01 -0.01 0.00 0.01 -0.02 -0.00 -0.01 0.01 -0.02 0.06 0.00 0.02 0.02 0.07 0.01 -0.06 0.08 0.04 -0.03 0.06 -0.03 0.02 -0.04 -0.03 -0.01 0.02 -0.04 0.08 -0.01 0.02 -0.08 0.06 0.05 0.18 -0.03 0.09 -0.03 -0.02 -0.02 0.08 -0.10 -0.11 0.00 -0.02 0.03 -0.06 -0.07 0.04 0.11 -0.06 -0.03 -0.05 0.04 0.02 0.03 -0.02 0.07 -0.16 0.10 -0.04 -0.10 0.11 0.22 -0.10 -0.18 0.03 -0.16 0.08 -0.12 0.18 -0.26 0.20 0.01 -0.19 -0.07 -0.06 -0.13 -0.11 0.06 0.10 -0.25 0.04 -0.06 0.05 -0.03 -0.19 0.11 -0.18 -0.03 0.02 -0.02 -0.12 0.10 0.03 0.19 -0.07 -0.07 0.06 0.04 0.07 -0.07 0.05 -0.08 -0.01 -0.04 0.14 -0.02 0.02 -0.11 0.04 0.05 -0.10 -0.00 0.03 0.03 -0.01 -0.01 0.07 0.01 -0.02 -0.20 0.08 0.07 -0.15 0.01 0.09 0.02 0.01 -0.02 0.08 0.01 -0.06 -0.03 0.02 0.01 0.12 -0.06 0.07 -0.00 -0.03 -0.01 0.01 0.03 0.01 0.02 0.03 -0.01 -0.01 -0.01 0.01 -0.02 -0.04 0.01 -0.01 -0.05 -0.07 -0.09 -0.07 -0.04 0.02 -0.04 -0.06 -0.02 -0.06 0.01 -0.00 -0.05 0.02 -0.07 0.19 0.05 0.15 0.08 -0.04 0.05 -0.01 -0.03 -0.00 0.02 0.01 0.00 -0.01 -0.02 -0.21 -0.15 -0.19 -0.12 -0.01 0.00 -0.02 -0.04 -0.10 0.01 -0.07 -0.06 -0.00 -0.10 0.09 -0.01 -0.08 0.12 0.10 0.25 0.06 -0.09 0.39 -0.08 -0.30 0.20 0.19 0.12 0.26 -0.03 0.28 0.04 -0.01 0.29 0.09 0.00 -0.01 -0.08 -0.06 -0.01 0.02 0.04 0.00 -0.03 -0.03 -0.01 0.01 0.00 0.04 -0.02 -0.02 -0.03 0.01 -0.00 -0.03 0.02 -0.00 0.02 0.01 -0.02 0.00 -0.00 -0.01 -0.06 0.02 0.02 -0.05 0.02 -0.01 0.01 0.01 -0.03 0.00 0.02 0.04 -0.01 -0.01 -0.06 0.09 -0.00 -0.02 -0.04 0.00 0.00 0.02 -0.08 -0.04 -0.00 -0.07 0.03 0.01 0.04 -0.00 -0.00 -0.00 -0.00 -0.05 0.01 -0.01 0.03 -0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.01 -0.04 0.15 0.04 -0.00 0.00 0.01 0.02 0.01 0.02 0.16 -0.01 0.05 0.03 -0.05 -0.03 -0.02 0.03 -0.03 0.05 -0.00 0.01 0.03 -0.02 -0.04 -0.03 -0.09 -0.03 -0.08 0.04 0.19 -0.18 0.42 -0.31 0.14 0.31 0.05 0.02 0.01 0.05 -0.05 -0.02 0.07 0.01 0.01 0.07 0.03 0.00 -0.02 -0.00 -0.00 -0.01 0.08 0.04 0.10 -0.03 0.07 0.12 0.06 -0.06 -0.07 -0.04 0.08 -0.00 -0.04 -0.06 -0.01 0.12 0.00 -0.02 -0.12 0.01 0.04 -0.06 -0.05 0.06 -0.00 0.02 -0.03 0.06 0.02 -0.06 -0.23 0.05 0.09 -0.10 -0.09 0.14 -0.05 0.06 -0.07 0.08 0.05 -0.03 -0.02 -0.00 0.08 0.41 0.05 0.01 -0.05 0.03 0.00 -0.01 -0.03 -0.02 -0.02 -0.02 0.00 0.01 0.01 -0.03 0.07 -0.02 -0.01 0.02 -0.01 -0.03 -0.05 0.00 0.02 -0.02 -0.05 0.03 -0.01 -0.04 -0.01 0.01 0.07 0.01 0.06 0.06 -0.04 0.03 -0.07 0.02 -0.02 -0.04 0.02 -0.00 -0.02 -0.02 -0.00 0.01 0.04 -0.20 -0.03 -0.17 -0.09 0.11 0.07 0.00 0.02 0.06 0.03 -0.07 0.09 -0.08 0.21 -0.15 0.12 0.15 0.08 0.14 0.07 0.03 0.02 0.16 -0.04 0.00 0.07 -0.06 0.04 -0.14 -0.04 -0.04 -0.06 -0.04 0.01 -0.05 0.24 -0.04 0.27 0.05 0.00 -0.02 -0.04 -0.00 0.02 0.05 0.02 0.01 -0.01 0.00 -0.02 0.03 0.14 -0.04 0.05 -0.12 0.08 -0.03 0.11 -0.08 0.06 -0.12 0.05 0.01 0.27 -0.11 0.06 -0.28 0.20 -0.06 0.24 -0.15 0.13 -0.28 0.09 -0.04 0.00 0.02 -0.02 -0.07 -0.05 0.04 -0.06 0.06 0.00 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 0.00 0.00 -0.02 0.10 -0.03 0.01 0.03 -0.01 -0.03 -0.06 -0.01 0.02 -0.03 -0.04 0.03 -0.02 -0.04 0.00 0.01 0.04 0.03 0.09 0.08 -0.07 0.03 -0.08 0.03 -0.07 -0.05 0.00 -0.01 -0.01 -0.02 -0.00 0.00 0.05 -0.24 -0.07 -0.20 -0.11 0.12 0.06 0.01 0.06 0.04 0.06 -0.09 0.05 -0.06 0.13 -0.09 0.08 0.09 0.05 0.18 0.15 0.05 0.06 0.13 0.02 -0.02 0.10 -0.14 0.04 -0.15 -0.07 -0.02 -0.08 -0.05 -0.04 -0.06 -0.21 -0.07 0.01 0.02 -0.02 -0.01 -0.03 0.01 0.01 0.06 0.04 0.03 -0.01 -0.04 -0.03 0.10 -0.08 0.08 -0.01 0.15 -0.04 0.01 -0.13 0.03 0.03 0.10 -0.09 0.16 -0.19 0.15 -0.10 0.32 -0.07 0.01 -0.27 0.10 0.05 0.23 -0.22 -0.05 0.01 0.03 -0.01 -0.18 -0.07 -0.05 0.03 0.01 0.00 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 0.00 -0.02 -0.09 -0.02 -0.03 0.00 0.02 -0.01 0.04 -0.06 0.00 -0.00 0.01 -0.05 0.02 -0.02 -0.02 0.02 0.00 -0.04 -0.11 -0.02 0.03 0.03 0.05 0.02 -0.05 -0.02 0.01 0.01 -0.00 0.01 0.00 0.00 -0.07 0.16 -0.01 0.09 0.07 -0.17 -0.09 0.03 -0.02 -0.07 0.03 -0.02 -0.00 0.07 -0.01 -0.00 0.01 -0.01 0.02 -0.10 -0.07 -0.03 -0.12 0.07 -0.09 -0.10 -0.03 0.13 0.01 0.17 -0.01 0.12 0.03 -0.01 0.13 0.05 0.65 0.06 0.45 0.02 0.01 -0.01 0.00 0.00 0.01 0.06 0.03 0.01 0.00 -0.02 -0.03 0.08 0.00 0.02 0.04 0.05 -0.01 0.03 -0.03 -0.03 0.06 0.01 -0.04 0.12 -0.02 0.04 0.05 0.04 -0.00 0.02 -0.07 -0.01 0.09 0.02 -0.10 -0.07 0.00 0.03 0.02 -0.15 -0.04 0.03 -0.02 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.01 -0.04 0.05 -0.02 0.05 -0.01 -0.00 -0.07 0.08 -0.00 -0.02 -0.01 0.01 0.03 -0.03 0.02 -0.00 0.01 -0.02 -0.01 -0.05 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.07 -0.04 0.08 0.03 -0.02 0.08 0.11 0.00 0.02 0.16 0.02 -0.05 0.04 -0.05 0.11 -0.08 0.10 0.07 0.02 -0.00 -0.07 -0.03 0.02 0.07 -0.08 0.06 -0.02 0.02 -0.01 -0.06 0.05 -0.07 0.01 0.01 -0.01 -0.03 0.71 0.01 0.47 0.02 -0.00 -0.00 -0.01 0.00 0.01 -0.09 0.04 0.03 -0.02 -0.01 -0.02 -0.07 -0.03 0.04 -0.08 0.06 0.03 -0.07 -0.03 0.04 -0.08 -0.01 -0.02 -0.03 -0.07 0.07 -0.03 0.00 0.03 -0.12 -0.12 0.07 -0.09 0.00 -0.00 0.09 0.01 -0.03 -0.10 -0.01 -0.01 -0.05 -0.09 0.06 0.01 -0.03 -0.01 -0.01 -0.04 -0.01 -0.00 0.02 0.01 0.04 -0.05 -0.03 -0.00 0.08 -0.02 0.06 0.00 -0.07 0.05 0.20 -0.00 0.04 0.03 -0.08 -0.04 0.09 0.07 -0.01 -0.08 -0.02 0.03 0.00 0.05 -0.01 -0.06 -0.01 0.02 -0.02 -0.01 -0.02 0.00 0.01 0.05 0.04 -0.02 0.08 0.01 -0.12 0.12 -0.04 -0.28 -0.07 -0.12 0.04 0.13 -0.03 0.29 -0.21 0.31 0.19 -0.10 -0.12 0.04 -0.05 0.02 -0.05 -0.01 -0.15 -0.01 0.08 -0.02 0.15 -0.03 0.08 0.02 0.02 0.04 0.08 -0.45 -0.10 0.00 0.05 -0.03 -0.01 -0.04 0.01 0.02 -0.00 -0.05 0.04 0.00 -0.06 0.03 -0.03 0.03 0.00 -0.03 0.01 0.01 -0.03 0.02 -0.00 -0.02 0.01 0.00 -0.04 0.12 -0.04 -0.07 0.11 -0.02 -0.06 0.10 -0.05 -0.04 0.07 -0.03 0.03 0.01 -0.01 -0.09 -0.25 -0.05 -0.02 0.01 -0.09 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.00 -0.00 0.07 0.05 -0.02 0.08 -0.01 0.01 -0.02 -0.05 -0.05 0.06 0.06 0.10 -0.03 -0.00 -0.01 0.03 -0.03 0.00 -0.05 0.08 0.04 -0.04 -0.02 -0.01 0.04 0.03 0.14 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.03 -0.19 -0.16 -0.17 -0.08 0.03 0.01 -0.04 -0.12 -0.16 -0.09 0.07 -0.00 -0.05 -0.01 0.02 -0.05 -0.00 -0.06 0.05 0.02 -0.06 0.18 0.14 -0.12 0.00 0.03 -0.17 -0.02 -0.03 -0.10 -0.00 -0.04 0.01 -0.17 0.07 0.44 0.03 0.19 -0.02 -0.02 0.00 -0.01 0.00 -0.01 0.00 -0.14 0.02 0.04 -0.12 0.09 -0.03 0.00 -0.06 -0.00 0.03 -0.07 0.03 0.04 -0.02 -0.02 0.04 -0.01 -0.09 0.16 -0.15 0.03 0.16 -0.22 0.02 0.21 -0.10 -0.09 0.23 -0.07 -0.02 0.00 -0.01 0.07 0.14 0.17 -0.05 -0.02 -0.06 0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.02 0.00 -0.00 0.14 0.04 -0.01 0.08 0.04 0.02 0.01 -0.03 -0.08 0.02 0.05 0.09 -0.06 0.01 0.01 0.03 0.01 0.01 -0.04 0.07 0.01 0.02 -0.07 0.05 0.01 -0.06 0.02 -0.01 -0.02 -0.00 -0.02 -0.00 -0.00 0.01 -0.11 -0.23 -0.09 -0.05 -0.05 -0.05 0.00 0.00 -0.16 0.01 0.02 0.03 -0.02 0.03 -0.01 0.03 0.02 -0.13 -0.04 0.00 -0.09 0.28 0.08 -0.14 -0.01 0.00 -0.14 -0.07 0.06 -0.09 -0.01 0.01 0.08 -0.24 0.18 0.02 -0.01 0.03 -0.02 -0.04 0.01 -0.02 0.00 -0.01 -0.03 0.15 -0.08 -0.03 0.15 -0.07 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.06 0.03 0.01 -0.05 0.03 0.04 -0.25 0.12 0.04 -0.22 0.13 0.07 -0.30 0.17 0.06 -0.31 0.17 0.00 -0.01 0.00 0.09 -0.28 -0.03 -0.12 0.05 0.11 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.15 -0.04 0.02 0.08 0.17 -0.06 -0.11 0.06 -0.09 0.08 0.11 -0.05 0.03 -0.01 0.04 0.00 0.00 -0.07 0.01 -0.11 0.11 -0.14 0.08 0.02 0.09 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.10 0.09 -0.05 0.31 -0.03 -0.11 0.10 0.02 0.28 0.04 0.18 -0.10 -0.05 0.18 -0.12 0.08 -0.12 -0.07 0.02 0.09 0.15 0.01 -0.05 0.14 -0.02 -0.31 0.05 -0.09 0.09 -0.05 -0.21 0.19 -0.18 -0.11 0.11 -0.07 -0.06 0.05 0.15 0.02 -0.00 -0.00 -0.01 0.01 0.00 -0.02 0.01 -0.04 -0.03 0.04 0.02 -0.04 -0.01 -0.03 -0.06 -0.03 -0.03 -0.03 -0.01 0.03 -0.02 -0.00 0.04 -0.08 -0.07 -0.01 -0.03 -0.08 -0.02 0.02 -0.05 0.07 -0.04 -0.05 0.10 0.03 0.00 -0.01 0.16 0.10 0.11 0.06 -0.01 -0.10 -0.00 -0.01 0.01 0.01 0.03 0.00 0.01 -0.01 0.00 -0.15 -0.03 -0.01 0.02 -0.06 -0.03 -0.04 0.02 0.09 0.07 0.18 0.12 0.03 0.04 0.04 -0.00 -0.09 0.00 0.01 -0.08 -0.01 -0.09 0.10 -0.12 0.03 -0.10 0.09 -0.00 0.02 0.00 0.02 -0.00 0.00 0.02 -0.01 0.24 -0.06 0.02 0.07 0.10 -0.06 -0.26 -0.09 -0.22 0.23 0.01 -0.18 0.07 -0.05 -0.01 0.05 0.12 0.06 0.02 0.07 -0.30 -0.06 0.11 -0.04 0.01 0.02 0.11 -0.12 -0.01 0.07 -0.08 -0.14 0.23 -0.22 0.13 -0.01 -0.16 -0.01 0.04 -0.00 0.02 -0.01 0.01 -0.01 0.04 -0.03 -0.01 0.06 -0.02 -0.01 0.02 -0.03 -0.02 0.03 -0.03 0.01 -0.03 0.03 0.01 -0.03 0.02 0.00 -0.09 0.02 0.02 -0.07 0.03 0.05 -0.17 0.10 0.03 -0.16 0.10 -0.00 -0.00 0.00 0.07 -0.28 0.04 0.06 -0.07 -0.12 -0.02 0.05 -0.02 0.02 -0.05 0.02 -0.01 0.04 -0.01 0.04 0.00 -0.06 -0.02 0.05 -0.10 0.12 -0.06 0.05 -0.12 0.03 0.07 -0.05 -0.09 0.26 -0.05 0.11 -0.03 0.00 -0.01 -0.01 -0.02 0.03 -0.06 -0.10 0.03 -0.00 0.02 -0.05 0.02 0.00 0.01 -0.00 -0.06 0.21 -0.05 0.37 -0.02 0.05 0.03 -0.04 0.47 -0.09 0.14 0.11 0.04 -0.03 0.14 -0.15 0.33 0.07 -0.02 0.02 0.05 -0.01 0.05 0.05 -0.03 -0.13 0.00 -0.01 0.03 -0.06 -0.03 0.03 -0.06 -0.02 0.04 -0.05 0.00 -0.07 -0.03 0.05 -0.16 0.06 0.00 0.01 -0.00 -0.02 0.01 0.04 0.06 -0.03 -0.03 -0.01 -0.01 0.03 0.11 0.02 0.05 0.09 0.01 -0.05 -0.03 -0.02 -0.06 0.06 0.05 0.02 0.11 0.06 0.00 0.02 0.06 -0.10 -0.04 0.04 -0.09 -0.04 -0.00 0.01 -0.08 -0.06 -0.02 0.05 -0.05 -0.04 -0.03 0.09 -0.03 0.03 -0.08 0.03 -0.01 0.06 -0.02 -0.02 -0.01 0.02 -0.00 0.04 -0.06 -0.02 0.01 0.04 -0.03 -0.06 -0.03 -0.02 -0.02 0.01 -0.05 0.11 -0.03 -0.00 -0.01 -0.00 0.02 -0.01 0.02 -0.03 -0.02 0.05 0.03 -0.08 0.03 0.00 0.01 -0.00 -0.04 0.04 0.04 0.02 0.01 0.04 -0.04 0.02 0.11 0.06 0.06 -0.05 -0.01 0.03 0.06 -0.12 0.21 0.02 0.01 -0.02 -0.02 0.00 -0.03 -0.03 0.01 0.04 -0.01 0.06 -0.01 0.00 0.06 -0.03 0.04 0.00 0.04 -0.03 0.05 -0.04 0.09 0.10 -0.28 0.10 0.00 0.02 -0.00 -0.06 -0.05 -0.07 0.07 0.05 0.07 0.18 -0.09 -0.27 -0.25 -0.06 -0.07 -0.14 0.08 0.24 0.29 0.08 0.04 0.13 -0.13 -0.27 -0.12 -0.13 -0.17 -0.06 0.07 0.27 0.21 0.08 0.14 -0.02 0.01 0.03 -0.04 -0.07 0.04 -0.01 0.00 0.02 -0.09 0.24 -0.10 0.08 -0.16 0.06 -0.02 0.14 -0.04 -0.04 -0.01 0.03 0.03 -0.03 0.03 -0.06 0.03 -0.00 0.06 -0.05 -0.01 0.01 0.03 -0.08 -0.08 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.06 -0.01 0.05 0.08 -0.18 0.08 0.03 0.02 -0.00 0.01 -0.07 0.04 -0.15 0.01 -0.00 -0.05 0.02 -0.15 0.04 -0.06 -0.03 -0.13 0.00 -0.05 -0.13 -0.11 -0.03 0.03 -0.01 -0.02 0.01 -0.07 -0.03 0.03 0.05 -0.00 0.02 0.01 -0.00 0.01 -0.01 0.01 -0.01 0.03 -0.01 -0.02 0.00 -0.03 0.26 -0.67 0.25 0.03 -0.01 0.01 0.02 0.01 0.01 -0.04 0.00 -0.01 -0.06 0.04 0.06 0.05 0.02 -0.01 0.03 -0.04 -0.06 -0.09 -0.03 0.01 -0.07 0.01 0.07 0.02 0.01 0.04 0.04 -0.08 -0.04 -0.06 -0.08 0.01 0.01 -0.00 -0.01 0.08 0.12 0.08 -0.00 -0.01 0.04 0.02 -0.02 0.01 -0.00 -0.04 0.01 0.01 -0.07 0.02 -0.03 -0.00 0.02 -0.00 0.04 -0.02 0.01 0.00 0.02 0.01 -0.08 -0.06 0.07 0.02 -0.13 0.01 0.10 -0.01 0.00 -0.01 0.00 0.01 -0.02 0.02 -0.09 -0.02 0.23 -0.02 0.03 -0.02 -0.03 0.05 -0.02 0.08 -0.08 0.10 -0.05 -0.01 0.03 0.04 0.03 -0.11 0.18 0.01 -0.14 0.02 0.11 -0.01 0.03 0.11 -0.01 0.00 -0.02 -0.02 0.00 -0.04 -0.04 0.02 0.04 -0.00 0.04 -0.01 0.01 0.06 -0.03 0.04 -0.00 0.02 -0.03 -0.16 -0.01 0.01 -0.06 0.15 -0.06 -0.07 0.18 -0.07 -0.12 -0.06 0.08 0.13 0.12 -0.11 -0.05 0.02 -0.15 0.11 0.13 0.02 0.16 -0.03 0.06 -0.02 -0.14 -0.08 0.10 0.07 -0.14 0.22 0.12 -0.11 0.11 -0.23 0.15 -0.07 -0.29 0.10 -0.07 -0.01 0.02 -0.16 0.22 0.29 -0.01 0.01 0.02 0.03 -0.07 0.03 -0.07 0.21 -0.07 -0.08 0.22 -0.08 0.00 0.00 -0.00 -0.01 0.00 0.00 0.02 -0.01 -0.00 -0.01 0.00 -0.02 0.02 0.00 -0.03 0.03 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 -0.00 0.03 0.02 -0.09 0.03 0.07 -0.24 0.08 0.03 -0.02 0.01 0.01 -0.01 0.00 0.04 0.00 -0.02 0.03 0.00 -0.03 0.05 0.00 0.00 0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.03 0.01 -0.00 0.08 -0.30 0.11 0.23 -0.73 0.26 -0.03 -0.01 0.02 0.04 0.02 -0.02 -0.01 -0.00 -0.04 0.02 0.03 0.01 0.03 0.00 0.02 0.00 -0.03 -0.03 0.04 0.01 -0.03 0.05 0.03 -0.02 0.01 -0.03 0.03 -0.01 -0.05 0.01 -0.02 -0.00 0.01 -0.06 0.02 0.04 0.07 -0.08 -0.07 0.07 -0.06 0.04 -0.06 0.03 -0.01 -0.06 -0.01 -0.01 -0.07 -0.01 0.04 0.05 0.12 -0.05 -0.12 0.04 0.05 0.08 -0.15 0.01 -0.07 -0.02 0.01 0.09 0.28 -0.03 -0.02 -0.08 -0.02 -0.02 -0.01 0.01 0.14 0.01 0.11 -0.03 -0.02 -0.03 -0.05 -0.04 0.00 -0.13 0.06 0.07 -0.08 0.05 0.03 -0.19 0.03 0.15 0.02 0.07 -0.06 0.19 0.24 0.08 0.08 0.45 0.02 0.01 -0.09 -0.05 -0.00 -0.15 -0.07 0.02 0.01 -0.03 0.07 -0.00 0.02 0.08 -0.01 0.05 -0.05 0.08 -0.10 -0.05 -0.07 0.13 -0.12 0.07 -0.05 -0.03 -0.09 0.01 0.10 -0.03 -0.02 -0.12 0.02 0.03 -0.03 0.07 0.07 -0.03 -0.02 -0.11 -0.02 -0.07 -0.08 -0.03 0.01 0.09 -0.14 0.03 0.07 -0.09 -0.01 -0.03 0.10 -0.11 -0.03 0.03 -0.06 0.06 0.04 0.00 -0.02 0.21 0.14 0.14 -0.01 -0.00 -0.00 0.04 0.05 0.00 -0.04 -0.02 0.01 -0.05 -0.02 -0.01 -0.03 0.00 0.02 0.07 0.04 0.03 -0.03 0.02 0.03 0.03 -0.04 0.00 0.03 0.02 -0.06 0.15 0.05 0.02 -0.01 -0.07 -0.01 -0.03 0.01 -0.02 -0.00 -0.01 0.06 -0.02 -0.02 -0.02 -0.05 -0.01 -0.01 0.03 -0.05 0.10 -0.09 0.01 0.03 -0.01 0.02 -0.07 0.10 -0.02 -0.05 0.13 0.07 -0.00 0.14 0.02 0.02 -0.01 -0.08 -0.02 -0.01 -0.09 -0.04 0.00 -0.04 -0.02 -0.00 0.01 -0.01 0.00 0.02 -0.01 -0.04 0.04 -0.05 -0.09 -0.01 -0.01 -0.07 -0.06 -0.01 -0.05 -0.00 -0.02 -0.10 0.22 -0.09 0.12 -0.19 0.08 -0.01 -0.14 -0.01 0.06 -0.08 0.10 0.01 0.15 -0.03 -0.06 0.10 -0.12 0.13 -0.47 0.18 0.15 -0.37 0.23 -0.06 0.20 -0.07 -0.13 0.14 -0.07 -0.02 0.00 0.00 0.07 -0.13 0.03 -0.04 0.03 0.01 0.06 0.17 -0.02 -0.07 -0.06 0.04 -0.10 -0.03 -0.02 0.02 0.02 -0.02 0.10 0.03 0.07 -0.00 -0.01 0.05 -0.06 0.06 -0.04 -0.00 0.00 0.05 0.38 -0.05 0.09 -0.01 -0.10 -0.03 -0.04 0.02 -0.05 -0.06 0.03 -0.14 -0.04 -0.05 -0.05 -0.11 -0.02 -0.01 -0.02 0.03 0.06 0.04 0.01 0.04 0.07 -0.03 -0.01 0.03 -0.04 0.07 0.28 -0.00 -0.02 0.34 -0.18 0.06 -0.05 -0.13 -0.01 -0.03 -0.02 0.01 -0.05 -0.17 -0.03 -0.06 0.02 -0.02 -0.07 0.06 -0.06 -0.03 -0.01 -0.03 0.04 0.04 0.04 -0.11 -0.25 0.03 -0.09 0.01 -0.06 0.01 -0.10 0.05 -0.01 0.09 -0.06 0.01 0.03 -0.01 -0.02 0.04 0.01 -0.01 -0.05 0.06 0.04 -0.06 0.02 -0.02 0.30 -0.14 -0.06 0.27 -0.13 -0.05 0.01 0.02 0.03 0.02 -0.03 -0.00 -0.00 0.00 -0.14 0.01 -0.14 0.01 0.01 -0.00 0.01 0.03 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 -0.11 -0.03 0.05 0.01 0.00 0.00 -0.00 -0.08 -0.07 0.03 0.07 0.00 -0.02 -0.06 -0.08 0.05 -0.04 0.01 -0.01 0.09 0.03 0.00 -0.04 0.05 0.01 0.03 0.04 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.20 0.32 0.05 0.44 -0.00 -0.11 0.18 0.04 0.31 -0.15 0.32 -0.31 0.06 -0.07 0.03 0.02 -0.01 0.03 0.06 0.16 0.02 0.03 -0.06 -0.02 0.06 0.18 0.03 0.10 -0.02 -0.01 0.17 -0.12 0.12 -0.04 0.07 -0.12 0.00 0.00 -0.03 -0.01 -0.04 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 -0.01 -0.01 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.02 0.00 -0.01 -0.00 -0.00 -0.02 0.02 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.03 -0.23 -0.02 0.01 -0.01 -0.02 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.01 0.01 0.00 0.00 0.01 0.01 0.04 0.01 0.03 -0.04 0.03 0.00 0.05 -0.03 0.02 -0.00 -0.01 -0.02 -0.05 0.01 -0.00 -0.00 -0.03 -0.00 -0.01 0.01 -0.01 0.06 0.05 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 -0.03 -0.00 -0.00 -0.06 0.02 0.02 -0.05 0.02 0.07 0.04 0.05 -0.06 -0.05 0.02 -0.01 -0.04 -0.01 -0.01 0.00 -0.04 -0.02 -0.00 -0.04 -0.02 0.00 0.01 -0.01 -0.03 0.01 -0.02 -0.03 0.01 -0.02 -0.00 -0.00 0.01 0.01 -0.01 0.03 0.01 0.04 -0.01 0.01 -0.00 0.01 -0.01 0.06 -0.03 0.01 0.07 -0.05 -0.02 -0.07 -0.01 0.01 -0.05 0.08 0.00 -0.04 0.09 -0.04 -0.08 -0.01 -0.07 0.27 -0.18 -0.08 0.43 -0.22 -0.17 0.47 -0.20 -0.16 0.28 -0.14 -0.00 -0.01 0.00 0.11 -0.34 -0.10 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 -0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -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 -0.03 -0.00 -0.03 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.01 -0.07 0.03 -0.01 0.05 -0.02 -0.01 0.07 -0.02 0.01 -0.08 0.03 -0.09 0.44 -0.23 0.08 -0.34 0.21 0.08 -0.41 0.24 -0.13 0.49 -0.25 -0.00 -0.00 0.00 0.02 -0.04 -0.02 -0.02 0.02 0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 0.03 -0.01 0.00 0.02 -0.03 0.06 0.02 0.06 -0.09 -0.01 -0.02 0.03 0.01 -0.07 0.01 -0.06 -0.01 0.01 -0.05 -0.01 0.01 0.01 -0.01 -0.17 0.06 0.19 -0.00 0.01 0.00 0.00 0.00 -0.00 0.15 -0.12 0.07 -0.07 -0.01 0.14 -0.01 0.03 -0.02 0.19 0.03 -0.11 0.00 -0.11 0.02 -0.03 -0.02 0.01 -0.03 -0.09 -0.02 -0.01 0.02 0.00 -0.03 -0.07 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.03 0.02 -0.04 0.04 -0.00 0.02 0.04 0.01 -0.03 0.02 0.01 0.01 -0.01 -0.05 0.08 -0.02 -0.09 0.02 0.03 0.05 -0.00 0.07 0.01 -0.09 -0.11 0.06 -0.09 -0.15 0.11 0.04 0.11 -0.03 0.16 -0.02 -0.03 0.02 -0.18 0.21 0.13 -0.23 0.15 0.29 -0.13 0.01 -0.00 -0.00 -0.27 -0.51 0.06 0.00 0.00 0.01 0.02 0.03 -0.00 -0.01 -0.00 0.01 -0.02 -0.01 -0.00 -0.07 -0.05 -0.02 -0.08 -0.04 -0.05 0.11 -0.04 -0.08 -0.03 -0.03 0.05 0.02 0.07 0.03 0.06 0.05 -0.01 -0.01 0.10 0.02 -0.01 -0.05 0.04 -0.02 -0.10 -0.00 -0.01 0.00 -0.02 -0.02 -0.00 0.00 0.20 -0.16 0.01 -0.07 -0.05 -0.19 -0.08 -0.02 -0.28 -0.13 -0.19 0.22 0.09 0.05 0.02 0.05 0.12 0.01 0.07 0.20 0.04 0.03 -0.05 0.00 0.06 0.12 0.04 0.15 -0.04 0.06 0.17 -0.06 0.11 -0.06 0.11 -0.14 0.05 0.00 -0.05 -0.01 -0.08 0.01 -0.00 -0.00 -0.01 -0.02 0.07 -0.04 -0.02 0.03 -0.01 0.02 -0.02 0.03 0.01 -0.03 0.01 0.00 -0.04 0.01 0.03 -0.02 0.03 -0.01 0.14 -0.05 -0.03 0.11 -0.07 -0.05 0.23 -0.14 -0.01 0.26 -0.14 0.00 -0.00 0.00 0.10 0.39 0.11 -0.00 0.00 0.00 -0.01 0.04 -0.02 0.00 0.01 -0.00 -0.02 0.04 -0.01 -0.00 -0.00 0.00 0.01 -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 -0.01 -0.01 -0.00 0.05 -0.17 0.05 0.01 -0.02 0.02 0.01 0.00 0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 -0.26 0.87 -0.32 -0.04 0.15 -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 0.01 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.03 0.01 0.04 -0.05 -0.07 -0.01 -0.01 0.03 -0.01 -0.01 -0.06 0.03 0.02 -0.01 0.02 -0.00 0.01 0.04 0.00 0.10 -0.04 -0.04 0.04 -0.01 0.05 -0.01 0.00 0.00 -0.05 -0.06 0.06 0.13 0.01 -0.00 -0.00 -0.00 0.02 -0.03 -0.05 -0.10 -0.02 0.02 0.02 -0.00 0.00 -0.05 0.00 -0.14 0.18 0.12 0.22 0.01 0.01 0.20 -0.00 0.00 -0.03 0.06 -0.08 -0.22 0.33 -0.19 0.18 -0.31 -0.06 -0.03 -0.03 0.01 -0.00 0.06 0.03 -0.03 -0.05 -0.00 -0.08 0.02 -0.04 -0.08 0.03 -0.06 0.02 -0.05 0.06 -0.02 -0.05 0.00 0.05 -0.05 0.02 -0.14 0.21 -0.05 -0.03 0.04 -0.02 -0.01 0.01 -0.00 0.02 0.01 0.02 0.00 -0.01 -0.01 0.01 -0.03 -0.02 0.04 -0.00 0.03 0.03 0.02 0.02 0.00 -0.00 -0.02 0.00 0.10 -0.08 0.04 0.14 -0.08 0.00 -0.00 0.00 -0.04 0.50 0.12 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.03 -0.01 -0.02 0.03 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 0.02 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.01 0.03 0.00 -0.01 0.02 -0.02 0.05 -0.15 0.06 0.05 -0.05 -0.03 -0.06 -0.00 -0.01 -0.05 0.00 -0.01 0.01 -0.02 0.02 0.02 -0.02 0.01 -0.00 0.03 0.00 0.01 0.01 -0.00 0.00 -0.02 -0.01 0.01 0.02 0.00 0.02 -0.01 0.01 0.03 -0.01 0.02 -0.01 0.02 -0.02 0.00 0.00 -0.00 0.05 -0.15 0.05 -0.26 0.85 -0.30 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 0.03 -0.00 -0.05 0.03 -0.00 0.00 -0.00 0.00 -0.17 -0.04 -0.04 0.04 0.07 -0.00 -0.01 -0.03 0.02 0.02 0.04 -0.03 -0.00 0.01 0.04 0.02 -0.01 0.01 0.01 -0.08 -0.09 -0.00 0.06 0.04 0.04 -0.02 -0.01 -0.03 -0.00 0.03 -0.06 -0.12 0.02 -0.02 -0.02 0.03 0.00 -0.02 0.01 -0.11 0.02 -0.03 0.00 -0.00 0.03 -0.01 0.03 -0.21 0.19 0.02 0.13 0.03 0.10 0.14 -0.01 0.13 0.02 0.08 -0.07 0.17 -0.32 0.17 -0.21 0.24 0.05 -0.05 -0.06 0.01 -0.01 0.11 0.04 -0.06 -0.12 -0.02 -0.05 -0.01 0.03 -0.11 0.05 -0.07 0.05 -0.07 0.12 0.00 0.04 0.03 -0.00 -0.04 0.01 0.03 0.16 -0.07 -0.01 0.05 -0.02 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.01 0.01 -0.02 0.02 0.01 -0.01 0.01 0.01 -0.02 0.01 -0.04 0.16 -0.09 -0.03 0.17 -0.09 0.00 -0.00 0.00 0.07 0.52 0.16 -0.02 0.02 0.04 -0.03 0.06 0.15 -0.19 -0.04 0.03 0.34 0.05 -0.19 -0.00 0.01 -0.00 0.01 0.02 -0.06 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.02 0.02 -0.03 -0.03 -0.00 -0.01 -0.00 0.00 -0.01 0.01 0.02 -0.01 0.01 0.10 0.11 0.27 -0.19 -0.19 -0.28 -0.01 -0.00 -0.04 -0.02 0.00 0.02 -0.02 -0.00 0.03 -0.01 0.01 0.01 0.03 -0.21 0.10 -0.02 0.18 0.05 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.02 -0.00 -0.00 0.03 -0.02 0.02 -0.00 0.01 -0.02 -0.01 0.02 0.03 -0.31 0.12 0.32 -0.41 -0.06 -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 0.01 -0.01 -0.01 -0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 -0.01 0.03 -0.01 -0.02 0.04 -0.02 -0.00 -0.00 0.00 0.03 0.05 0.02 0.00 -0.00 0.00 0.01 0.02 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.10 -0.11 -0.05 -0.03 -0.00 -0.12 -0.00 0.06 0.01 -0.01 -0.02 0.05 0.02 0.04 0.02 0.02 0.02 0.03 0.13 -0.01 0.04 -0.08 -0.05 0.01 0.03 0.04 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.15 0.15 0.25 0.03 0.05 -0.14 0.08 -0.02 -0.07 0.19 -0.12 0.11 0.01 0.09 -0.03 0.07 -0.01 -0.00 -0.03 0.19 0.11 0.01 0.28 0.14 -0.06 -0.11 0.01 0.19 -0.18 0.41 -0.25 0.31 -0.20 -0.03 0.09 0.15 0.03 -0.01 -0.04 -0.01 0.01 -0.01 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.02 -0.26 -0.03 0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.06 -0.05 -0.06 -0.02 -0.01 -0.02 0.02 -0.00 0.01 0.01 -0.00 0.02 -0.01 0.02 0.01 0.01 0.03 -0.05 -0.01 -0.07 0.06 -0.00 0.07 0.01 0.02 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.02 0.00 -0.06 -0.04 0.02 0.04 0.03 -0.01 0.03 0.05 -0.01 0.02 -0.02 0.07 -0.04 0.06 -0.04 -0.00 0.09 0.36 0.16 0.04 -0.25 0.08 0.09 -0.33 0.02 -0.15 0.03 -0.12 0.04 -0.17 0.08 0.15 -0.24 0.15 0.01 -0.01 -0.04 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.02 0.01 0.00 0.01 -0.01 -0.01 0.04 -0.03 -0.01 0.05 -0.02 0.01 -0.04 0.02 0.00 -0.05 0.02 0.05 -0.29 0.14 0.05 -0.28 0.18 -0.05 0.25 -0.13 -0.08 0.26 -0.12 -0.00 -0.00 0.00 -0.01 -0.12 -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 0.04 -0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.01 -0.06 0.05 0.00 0.05 0.00 -0.03 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.04 0.04 0.02 0.01 0.02 0.04 -0.00 -0.00 0.02 -0.01 0.00 0.00 0.01 -0.00 0.01 0.01 0.00 0.06 0.29 0.14 0.04 -0.17 0.09 0.06 -0.30 0.02 -0.12 0.03 -0.10 0.03 -0.13 0.06 0.12 -0.19 0.12 0.02 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.03 -0.02 -0.00 -0.01 0.01 0.02 -0.06 0.03 0.02 -0.06 0.03 -0.02 0.05 -0.03 -0.01 0.05 -0.03 -0.07 0.36 -0.18 -0.07 0.35 -0.22 0.06 -0.30 0.16 0.08 -0.32 0.16 0.00 0.00 -0.00 0.04 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 -0.01 -0.02 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 -0.00 -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 -0.03 -0.00 0.00 0.02 0.02 -0.00 0.01 -0.00 0.01 -0.01 0.01 0.02 -0.00 0.01 0.01 -0.00 0.01 -0.02 -0.02 -0.00 -0.02 -0.02 0.01 0.04 0.00 -0.02 -0.00 0.00 -0.03 0.01 -0.02 0.01 -0.02 0.02 0.00 -0.00 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.02 -0.08 0.05 -0.02 0.08 -0.05 0.02 -0.07 0.04 -0.02 0.07 -0.04 -0.08 0.46 -0.23 0.09 -0.44 0.27 -0.06 0.39 -0.21 0.08 -0.39 0.21 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.00 0.02 0.02 0.00 -0.01 0.00 0.02 -0.00 -0.00 -0.01 0.01 0.02 0.01 -0.11 -0.09 -0.01 -0.02 0.08 -0.05 0.01 0.06 0.02 0.06 -0.08 0.01 0.02 0.04 0.02 -0.04 -0.02 0.07 0.05 -0.01 -0.04 -0.01 -0.03 0.01 0.01 -0.01 -0.02 -0.02 -0.01 -0.00 -0.01 -0.09 -0.37 -0.14 0.02 0.20 0.15 -0.04 0.20 0.11 0.09 -0.11 0.03 0.12 -0.02 0.08 0.04 0.00 0.10 -0.12 -0.17 -0.00 -0.27 -0.21 0.11 0.43 0.02 -0.05 -0.06 0.15 -0.22 0.16 -0.15 0.07 -0.09 0.22 0.09 -0.01 -0.15 -0.01 -0.01 -0.02 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.02 0.01 -0.00 0.01 -0.02 0.01 0.00 0.01 -0.00 -0.01 -0.00 -0.02 0.11 -0.06 0.02 -0.08 0.03 0.01 0.02 -0.01 0.00 0.00 -0.00 0.00 0.04 0.03 -0.01 -0.00 0.01 0.02 -0.01 -0.01 -0.02 0.02 0.07 0.00 -0.01 -0.02 0.02 -0.02 0.01 0.01 -0.12 0.06 0.08 -0.06 0.10 -0.04 -0.02 0.06 -0.09 0.05 -0.13 -0.00 0.08 -0.06 -0.02 0.02 0.01 0.05 0.04 -0.05 0.00 0.02 -0.04 0.01 0.00 -0.02 -0.02 -0.01 -0.01 0.18 -0.04 0.47 0.17 -0.05 0.13 -0.13 0.08 -0.08 -0.29 0.11 -0.14 0.13 0.04 0.08 -0.13 0.17 0.01 0.06 0.08 -0.00 0.02 -0.11 -0.02 0.06 0.06 0.02 -0.19 0.02 -0.02 -0.25 0.07 -0.17 0.12 -0.19 0.24 0.14 -0.01 -0.22 0.00 -0.02 -0.01 0.03 0.01 -0.07 0.02 -0.02 -0.00 0.00 -0.00 -0.01 -0.00 0.02 0.00 -0.00 0.01 0.00 -0.01 0.01 0.02 -0.01 -0.01 -0.01 0.01 -0.06 0.04 0.01 -0.01 0.01 -0.03 -0.00 0.02 -0.00 0.02 -0.03 0.00 0.00 0.00 0.05 -0.09 -0.07 0.02 -0.00 -0.02 -0.01 0.02 0.01 0.01 -0.02 -0.08 -0.01 0.00 0.02 -0.03 0.03 -0.07 -0.08 0.08 -0.05 0.09 0.07 0.08 -0.00 0.04 0.06 -0.08 -0.06 -0.09 0.02 -0.07 0.05 0.01 -0.01 -0.03 0.02 -0.09 0.00 0.04 -0.03 -0.00 -0.01 -0.00 0.02 0.02 0.01 0.00 0.27 -0.22 0.14 -0.12 -0.01 0.40 -0.21 0.06 0.22 -0.16 0.21 -0.25 -0.08 -0.02 -0.07 0.15 -0.09 0.00 -0.03 0.01 0.03 -0.01 0.08 0.03 -0.04 -0.11 -0.02 0.24 -0.15 0.29 -0.00 0.15 -0.03 -0.07 0.15 -0.01 -0.09 0.00 0.15 -0.03 0.01 0.02 -0.04 -0.01 0.07 0.03 -0.00 -0.01 0.02 -0.00 -0.01 0.00 0.01 0.03 -0.02 -0.01 -0.02 -0.01 0.02 0.04 -0.03 -0.02 -0.03 0.02 0.03 0.03 -0.00 -0.04 -0.02 0.01 0.03 0.04 -0.02 -0.03 -0.04 -0.00 -0.00 0.00 0.12 0.13 0.04 -0.04 0.02 0.02 -0.02 -0.03 0.01 0.02 -0.02 -0.09 -0.00 0.01 0.03 -0.04 -0.03 -0.03 0.24 0.04 0.05 -0.00 0.01 -0.03 -0.03 -0.01 -0.00 0.02 -0.02 0.04 -0.01 0.02 -0.05 -0.11 0.03 0.01 0.03 -0.04 -0.03 -0.05 0.01 -0.04 -0.05 0.02 0.07 0.04 0.01 -0.00 0.04 -0.04 0.02 -0.07 0.00 -0.02 0.01 -0.02 0.02 0.12 -0.05 0.05 0.01 -0.13 0.07 -0.10 0.05 -0.01 0.20 0.33 0.01 0.04 -0.54 -0.12 0.20 0.17 0.06 0.06 -0.10 0.21 -0.15 0.15 -0.12 -0.00 0.03 0.10 -0.07 0.02 0.06 -0.06 -0.01 0.08 -0.04 0.01 0.06 -0.03 -0.01 0.01 0.07 0.00 -0.03 0.00 0.05 0.10 -0.05 -0.04 -0.07 0.01 0.02 0.03 0.00 -0.02 -0.03 0.10 0.05 0.13 0.03 -0.11 -0.14 0.09 0.05 0.04 0.08 -0.03 -0.12 -0.01 -0.00 0.00 -0.08 0.11 -0.02 0.02 -0.01 -0.01 0.02 0.01 -0.02 -0.02 0.03 0.09 0.00 -0.01 -0.02 0.02 0.01 0.03 -0.11 -0.03 -0.01 -0.03 -0.02 -0.02 0.01 -0.00 -0.01 0.03 0.02 0.00 -0.00 -0.00 0.02 0.05 -0.02 0.00 -0.02 0.04 0.02 0.01 -0.00 0.04 0.04 -0.01 -0.05 -0.03 -0.01 0.00 -0.10 0.08 -0.09 0.05 0.01 -0.09 0.08 -0.01 -0.06 0.03 -0.04 0.04 0.01 0.07 -0.02 0.00 -0.03 0.01 -0.09 -0.17 -0.02 -0.02 0.24 0.04 -0.09 -0.04 -0.03 -0.08 0.08 -0.16 0.08 -0.11 0.06 0.02 -0.05 -0.05 0.04 -0.01 -0.04 0.06 0.00 -0.07 0.05 -0.01 -0.07 0.01 0.02 -0.01 0.15 0.00 -0.06 0.00 0.11 0.22 -0.13 -0.13 -0.17 0.02 0.08 0.13 -0.06 -0.08 -0.12 0.20 0.15 0.26 0.05 -0.16 -0.39 0.23 0.12 0.16 0.09 -0.10 -0.29 -0.01 -0.00 0.01 -0.03 -0.09 0.02 0.02 -0.01 -0.06 0.03 -0.04 -0.06 -0.06 0.10 0.31 0.03 -0.02 -0.08 -0.04 -0.00 -0.04 0.09 0.13 0.10 0.01 0.06 -0.02 -0.03 0.01 0.04 0.03 -0.06 -0.00 -0.08 -0.06 -0.01 -0.03 0.01 -0.03 -0.00 -0.07 0.01 -0.03 -0.01 -0.04 0.11 -0.02 -0.15 -0.08 -0.03 -0.00 0.11 -0.11 -0.00 -0.16 0.02 0.07 -0.07 -0.00 0.13 0.17 0.04 -0.08 -0.05 -0.03 0.01 -0.23 -0.23 -0.01 0.04 0.17 0.06 0.02 -0.14 0.01 0.04 -0.08 0.01 0.20 -0.10 0.20 0.04 0.09 0.01 -0.09 0.17 -0.07 -0.16 -0.00 0.20 0.28 0.01 -0.20 0.20 -0.01 -0.25 -0.02 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.02 0.01 0.00 -0.01 -0.02 0.02 0.01 0.02 -0.01 -0.01 -0.01 -0.00 -0.03 0.07 -0.02 0.00 -0.04 0.02 0.01 0.03 -0.00 0.00 0.00 0.00 0.19 0.01 0.01 -0.02 -0.04 -0.01 -0.02 -0.02 0.01 -0.01 -0.03 -0.00 0.00 0.02 -0.01 0.01 0.00 -0.01 -0.07 0.15 -0.05 0.08 -0.05 -0.09 0.02 0.16 0.12 -0.07 -0.09 0.02 0.05 -0.09 0.06 0.00 -0.05 -0.05 -0.01 0.04 -0.04 0.01 -0.06 -0.05 0.02 0.07 0.02 0.00 -0.01 0.05 -0.07 0.01 -0.16 0.05 -0.03 0.08 0.00 0.12 0.37 0.06 -0.21 0.24 0.01 0.13 -0.18 0.17 0.02 -0.10 -0.03 0.08 -0.01 0.30 0.14 -0.11 -0.26 -0.03 0.10 0.01 -0.04 0.17 -0.08 0.13 -0.09 0.11 -0.18 0.17 -0.03 -0.26 -0.11 -0.01 0.10 -0.01 0.01 0.01 -0.02 -0.04 0.00 0.00 -0.01 -0.01 -0.00 0.02 0.02 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.03 0.01 0.01 -0.00 -0.02 0.03 0.03 -0.02 0.01 -0.06 -0.02 -0.01 0.06 0.00 -0.03 -0.00 0.00 0.00 0.10 0.07 -0.05 0.07 -0.02 -0.10 -0.02 0.00 -0.03 0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.05 0.03 0.02 -0.15 0.21 0.08 -0.02 -0.06 -0.06 -0.06 -0.08 0.08 0.09 0.05 -0.02 0.05 -0.11 -0.04 -0.01 -0.03 0.05 0.09 0.03 -0.03 0.01 0.01 -0.01 -0.03 0.01 0.07 0.02 0.00 -0.01 -0.02 0.09 0.24 0.13 -0.01 -0.22 0.05 0.01 -0.17 -0.01 -0.08 0.08 0.19 -0.10 0.06 -0.14 -0.03 0.05 0.00 -0.16 -0.09 -0.02 -0.06 -0.11 0.01 0.24 0.00 -0.19 0.00 0.03 -0.22 0.04 -0.14 0.18 -0.23 0.32 -0.22 -0.00 0.32 -0.06 0.02 0.07 0.02 0.00 -0.01 0.01 -0.02 -0.00 0.01 -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 -0.01 -0.01 0.00 -0.03 -0.02 0.07 -0.03 -0.00 -0.02 -0.02 0.01 0.03 -0.00 -0.00 0.00 0.12 0.03 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.01 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 0.02 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.02 -0.03 0.00 0.01 -0.06 0.01 0.00 -0.01 0.01 -0.01 0.02 0.01 -0.00 -0.00 0.00 0.01 0.00 0.02 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 0.00 0.02 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.02 -0.00 0.00 0.31 0.01 -0.11 -0.07 0.01 0.06 -0.09 -0.02 0.00 -0.02 -0.07 -0.13 0.06 0.07 0.11 -0.38 -0.06 0.03 -0.30 0.09 0.17 -0.44 -0.22 -0.19 -0.22 0.17 0.43 -0.03 -0.00 0.01 0.01 -0.01 -0.01 -0.00 0.01 0.00 0.04 0.03 0.04 -0.02 -0.01 -0.01 0.10 -0.01 -0.12 -0.00 -0.04 0.01 0.01 0.02 -0.03 -0.01 0.00 -0.01 -0.02 0.01 0.04 0.02 -0.03 -0.01 -0.03 -0.02 -0.00 0.00 0.01 0.01 0.01 0.03 0.00 -0.00 -0.00 -0.01 -0.02 -0.05 -0.11 -0.01 0.06 0.18 0.04 -0.01 0.15 -0.06 0.02 -0.16 -0.14 0.01 0.06 0.16 0.00 -0.05 -0.12 -0.11 -0.02 0.03 0.05 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 -0.00 -0.01 0.04 0.00 -0.09 0.04 -0.08 -0.03 -0.04 -0.01 0.04 -0.07 0.03 -0.03 0.01 0.04 -0.59 -0.18 -0.02 -0.33 0.07 0.48 -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 0.01 0.00 0.00 -0.03 -0.01 0.01 0.03 -0.01 -0.01 -0.04 -0.01 -0.00 0.04 -0.01 -0.03 0.00 0.00 0.00 0.06 0.03 -0.00 -0.01 0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 0.02 -0.00 -0.02 0.00 0.11 -0.03 0.02 -0.01 -0.02 -0.02 -0.02 0.00 -0.05 -0.08 0.05 0.04 0.08 -0.03 -0.02 0.01 -0.00 -0.01 -0.04 0.00 -0.01 -0.06 0.01 0.00 0.03 -0.00 0.00 -0.01 -0.03 -0.00 0.01 0.03 -0.16 0.12 -0.20 0.22 -0.03 0.39 0.49 -0.03 -0.20 -0.28 -0.04 0.10 -0.06 -0.03 -0.01 0.01 0.02 -0.01 0.01 -0.06 -0.04 -0.01 -0.06 -0.04 0.00 -0.00 -0.01 0.18 -0.08 0.14 0.08 0.06 0.04 -0.07 0.13 -0.06 0.01 0.00 -0.03 -0.06 -0.03 -0.02 -0.05 0.01 0.08 -0.01 -0.03 -0.03 -0.01 -0.01 -0.02 -0.02 0.01 0.03 0.03 0.02 0.01 -0.02 0.01 0.02 0.03 0.01 0.01 -0.17 -0.03 0.01 0.14 -0.04 -0.07 -0.21 -0.04 -0.00 0.16 -0.03 -0.12 0.00 0.00 0.00 0.14 -0.11 -0.04 0.01 -0.01 -0.02 -0.00 -0.02 -0.04 -0.00 0.00 0.01 0.04 0.00 -0.03 -0.00 0.05 0.00 -0.02 -0.01 0.09 0.02 -0.00 0.01 0.02 -0.01 -0.05 -0.02 0.03 0.01 0.01 0.01 -0.03 -0.00 -0.01 -0.02 -0.01 -0.04 -0.01 -0.00 -0.01 -0.00 -0.04 -0.01 0.02 0.01 0.02 0.05 -0.04 0.01 -0.19 0.07 -0.02 0.19 0.17 -0.02 -0.08 -0.20 0.00 0.06 0.17 0.08 0.05 -0.15 -0.05 0.00 -0.00 0.03 0.02 0.00 -0.02 0.02 0.01 -0.07 -0.00 0.11 -0.06 0.11 0.02 0.06 -0.00 -0.06 0.09 -0.03 0.06 -0.01 -0.04 -0.27 -0.06 0.06 -0.08 0.03 0.13 0.02 0.04 0.04 0.01 0.02 0.03 0.04 -0.01 -0.04 -0.06 -0.02 -0.01 0.04 -0.01 -0.04 -0.06 -0.02 -0.01 0.33 0.06 -0.01 -0.28 0.08 0.17 0.38 0.07 0.00 -0.31 0.06 0.25 -0.00 -0.00 -0.00 -0.15 -0.00 0.00 -0.02 0.01 0.03 0.01 0.03 0.06 -0.00 -0.01 -0.02 -0.03 -0.00 0.02 0.02 0.01 -0.03 0.06 -0.01 -0.11 -0.05 -0.01 -0.01 -0.10 -0.03 0.13 0.06 0.01 -0.05 -0.03 0.00 0.03 -0.00 -0.01 0.03 -0.00 0.01 0.02 -0.01 0.00 -0.04 0.05 -0.00 -0.05 -0.02 -0.02 -0.03 -0.04 0.06 0.16 0.05 0.00 0.01 0.13 0.00 -0.03 0.16 -0.03 -0.03 -0.27 -0.15 -0.06 0.19 0.12 -0.01 0.01 -0.08 -0.05 -0.01 -0.02 -0.06 0.00 0.10 0.00 -0.02 0.03 -0.07 0.04 -0.05 0.04 0.02 -0.03 -0.02 0.01 0.02 0.05 0.24 0.04 -0.09 0.03 -0.02 -0.07 0.03 -0.01 0.02 0.02 0.01 0.02 0.05 0.00 -0.03 -0.06 -0.01 0.01 0.03 -0.01 -0.03 -0.06 -0.01 0.00 0.35 0.06 0.02 -0.29 0.08 0.22 0.31 0.06 0.01 -0.31 0.06 0.25 -0.00 -0.00 -0.00 0.22 -0.01 -0.04 0.01 0.00 -0.01 -0.01 -0.01 -0.04 0.00 0.01 0.01 0.01 0.00 -0.00 0.16 -0.05 -0.02 -0.06 0.02 -0.00 0.01 -0.05 0.10 -0.04 0.02 0.04 -0.06 0.05 -0.07 0.02 -0.02 0.01 -0.07 0.02 0.01 -0.06 0.01 -0.00 -0.00 -0.01 0.02 -0.02 0.00 0.03 0.01 0.00 0.00 -0.19 0.08 -0.37 0.13 -0.02 -0.03 -0.09 0.05 -0.08 0.59 -0.07 -0.09 0.11 0.10 -0.00 -0.03 -0.06 0.01 0.13 0.19 -0.02 0.02 -0.28 -0.06 0.16 0.08 0.06 0.09 0.04 -0.09 0.10 0.00 0.06 -0.09 0.09 -0.20 -0.08 0.00 0.10 -0.07 -0.01 0.04 0.01 0.00 0.01 0.07 0.00 -0.02 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.02 0.01 0.02 -0.02 -0.01 -0.01 -0.11 -0.03 -0.02 -0.05 0.01 0.06 -0.08 -0.01 0.01 -0.04 -0.00 0.01 0.00 0.00 -0.00 0.09 0.00 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 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 0.02 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 -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 -0.03 -0.00 -0.03 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.00 0.05 0.02 0.01 0.04 -0.01 -0.03 -0.04 -0.01 -0.00 -0.03 0.01 0.03 0.49 0.13 0.06 0.36 -0.14 -0.33 -0.47 -0.13 -0.06 -0.32 0.10 0.33 0.00 0.00 -0.00 0.01 -0.02 -0.00 0.02 -0.01 -0.02 0.07 0.08 0.16 0.01 -0.02 -0.07 -0.06 -0.02 0.01 0.01 -0.00 0.15 -0.06 0.04 0.12 0.05 -0.03 0.01 0.02 -0.01 -0.01 -0.01 0.03 -0.03 -0.04 -0.04 -0.07 -0.02 0.01 -0.07 -0.00 -0.02 -0.07 0.01 0.00 -0.01 0.08 -0.01 -0.08 -0.03 -0.02 -0.01 -0.11 0.04 -0.44 0.05 -0.02 -0.03 -0.11 0.03 -0.08 0.07 -0.01 -0.02 -0.21 -0.41 0.05 0.06 0.34 0.02 -0.02 0.18 0.11 0.03 -0.06 0.14 0.05 -0.23 0.00 0.01 -0.06 0.12 -0.11 0.17 -0.12 -0.06 0.11 0.06 0.06 -0.01 -0.10 0.20 0.03 -0.11 -0.09 -0.02 0.03 -0.03 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.01 0.00 0.00 0.04 0.01 0.01 0.03 -0.01 -0.03 0.02 0.00 -0.01 0.02 -0.00 -0.01 -0.00 0.00 0.00 -0.05 0.03 -0.00 -0.01 -0.01 0.00 0.01 0.01 0.04 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.09 0.07 -0.03 0.05 -0.01 0.06 0.02 -0.02 -0.05 -0.08 0.03 -0.03 -0.00 0.00 0.03 -0.01 0.01 -0.02 0.03 -0.02 0.01 0.03 -0.02 0.01 -0.08 -0.03 0.08 0.02 -0.00 -0.02 -0.01 -0.00 0.00 0.05 0.01 0.11 0.03 -0.03 0.00 0.02 -0.02 -0.03 0.25 -0.04 0.02 -0.07 -0.12 0.02 -0.02 0.04 -0.01 -0.05 -0.13 -0.02 -0.02 0.10 -0.02 -0.07 0.02 -0.02 -0.00 -0.04 0.08 -0.01 -0.01 -0.01 0.03 -0.03 0.09 0.12 -0.01 -0.16 0.09 0.01 -0.03 -0.04 0.00 0.03 0.30 0.08 -0.03 0.02 0.02 0.03 0.00 -0.02 -0.03 0.06 -0.02 -0.07 -0.09 0.01 0.07 -0.06 -0.04 -0.05 -0.43 -0.13 -0.11 -0.07 0.03 0.08 -0.30 -0.03 0.04 -0.24 0.01 0.12 0.00 0.00 -0.00 -0.43 0.10 0.13 -0.00 -0.00 0.00 -0.12 -0.04 -0.01 0.07 0.03 0.02 -0.01 -0.05 -0.12 0.00 0.04 0.00 -0.01 -0.00 0.00 -0.00 -0.02 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 0.07 0.02 0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.02 0.05 -0.02 0.01 0.05 -0.01 0.02 0.06 0.03 -0.01 -0.05 -0.14 0.02 0.00 0.07 -0.01 0.00 0.01 -0.02 -0.01 0.05 0.05 0.02 0.01 -0.02 -0.01 -0.00 -0.02 -0.01 0.01 0.00 0.00 0.04 -0.02 0.04 0.01 0.03 0.00 -0.01 0.02 0.01 0.06 -0.01 -0.08 0.70 0.18 -0.08 -0.44 0.01 0.42 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.02 0.01 0.01 0.01 0.00 -0.01 0.03 0.00 -0.00 0.02 -0.00 -0.01 -0.00 -0.00 0.00 0.02 -0.00 -0.01 -0.01 -0.01 0.02 0.01 -0.01 -0.02 -0.02 -0.01 0.01 0.02 0.02 0.03 -0.07 0.18 -0.01 0.02 -0.03 -0.02 0.01 -0.11 -0.02 0.03 0.04 0.00 -0.01 0.03 0.01 -0.02 0.01 0.02 0.01 -0.05 0.01 0.03 -0.05 -0.01 0.02 -0.00 -0.01 -0.01 -0.01 -0.01 0.02 0.00 -0.00 -0.11 0.12 0.01 0.20 -0.07 -0.06 -0.59 0.09 -0.03 0.48 -0.09 0.02 -0.02 0.05 -0.01 -0.00 -0.05 -0.01 -0.03 -0.14 -0.04 -0.02 0.02 -0.05 -0.06 -0.01 -0.02 0.09 -0.09 0.19 0.01 0.08 -0.02 -0.01 0.05 0.11 0.14 -0.02 -0.19 -0.17 -0.05 0.02 0.14 0.01 -0.11 -0.06 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.01 -0.02 0.00 0.02 0.02 -0.00 -0.01 0.01 0.01 0.01 0.06 0.02 0.02 0.01 0.01 -0.01 0.08 0.01 -0.00 0.05 -0.00 -0.03 -0.00 -0.00 0.00 0.11 -0.01 -0.02 -0.00 0.02 0.02 -0.05 -0.05 -0.09 -0.01 0.01 0.04 0.04 0.01 -0.01 -0.08 -0.02 0.26 0.06 -0.03 -0.15 0.04 0.01 -0.01 -0.08 -0.00 0.05 0.03 -0.01 -0.03 0.03 0.02 0.06 0.02 0.02 -0.09 0.04 -0.00 -0.09 -0.04 0.00 0.01 -0.04 -0.00 0.03 0.02 0.01 0.01 -0.04 -0.03 -0.40 -0.06 0.01 -0.19 0.09 -0.01 -0.02 -0.03 0.02 -0.04 0.04 0.22 -0.07 0.06 -0.12 -0.00 -0.13 0.12 0.17 0.05 0.04 0.22 -0.04 -0.33 -0.03 -0.13 -0.05 0.14 -0.24 0.19 -0.21 0.00 0.06 0.17 -0.08 0.02 0.16 -0.03 -0.00 0.03 0.07 0.01 -0.02 0.06 -0.02 -0.04 -0.00 -0.01 -0.01 0.02 0.01 0.01 0.00 0.01 0.01 -0.00 0.01 0.02 -0.02 -0.00 0.00 -0.03 -0.01 -0.00 -0.08 0.03 0.10 -0.05 -0.00 0.02 -0.05 0.00 0.03 0.00 0.00 -0.00 0.22 -0.02 0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.01 -0.02 -0.01 -0.00 0.01 0.01 0.01 0.17 0.11 0.09 -0.05 0.01 -0.03 -0.07 -0.01 -0.03 -0.00 -0.01 0.01 0.09 -0.04 -0.00 0.00 -0.01 0.01 -0.07 -0.02 -0.02 -0.05 -0.05 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.01 0.01 0.05 0.03 0.47 -0.07 0.05 -0.38 -0.17 0.01 0.08 -0.40 0.06 0.00 -0.03 0.00 -0.02 0.05 0.02 0.01 0.09 0.11 -0.03 0.01 -0.24 0.02 0.16 -0.08 0.04 0.16 -0.04 0.03 0.08 0.18 0.01 -0.13 0.19 -0.09 0.09 -0.01 -0.13 -0.06 -0.02 0.00 0.11 0.01 -0.07 0.03 0.02 0.03 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.01 -0.01 -0.02 -0.02 -0.01 -0.00 0.01 -0.01 -0.02 -0.07 -0.02 -0.02 0.02 -0.01 -0.03 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 -0.00 -0.19 0.03 0.01 0.00 -0.00 -0.00 -0.11 -0.02 0.03 -0.19 -0.07 -0.04 0.05 -0.03 -0.11 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 0.01 0.01 0.01 -0.01 -0.00 -0.02 0.01 -0.00 0.06 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.00 -0.00 0.03 0.02 0.02 0.13 0.09 0.14 -0.00 -0.01 -0.07 -0.00 -0.00 0.06 0.06 -0.01 -0.01 0.04 -0.00 -0.00 -0.08 -0.13 -0.01 0.17 0.20 0.03 0.00 0.01 0.00 -0.01 0.03 -0.00 -0.01 0.03 -0.00 -0.02 0.01 -0.02 -0.01 -0.03 0.00 0.02 -0.04 0.00 0.03 -0.01 -0.06 0.25 0.07 -0.02 0.73 0.10 -0.37 -0.01 0.01 0.01 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.01 0.00 0.00 0.01 -0.00 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.02 0.01 -0.00 0.00 0.02 -0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 0.01 0.00 0.01 -0.03 -0.06 -0.01 0.02 -0.03 -0.04 -0.03 -0.02 0.02 0.01 -0.01 0.10 0.10 0.03 -0.03 0.00 0.00 0.01 0.02 0.02 -0.00 0.01 0.02 0.01 0.03 0.00 -0.08 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.16 0.05 -0.31 0.16 -0.04 0.36 -0.50 0.11 -0.02 -0.16 -0.01 0.03 0.02 0.06 -0.02 0.05 0.03 0.00 -0.03 -0.00 0.03 0.01 0.04 0.01 -0.05 -0.01 -0.01 -0.06 0.02 -0.03 -0.04 -0.05 -0.01 0.03 -0.05 -0.01 -0.16 0.03 0.23 -0.00 -0.00 0.00 -0.05 -0.01 0.03 -0.00 0.10 0.21 0.05 0.09 0.15 -0.14 -0.05 -0.05 0.06 -0.04 -0.10 -0.11 -0.06 -0.06 0.09 -0.03 -0.10 0.04 -0.00 -0.02 0.08 -0.07 -0.13 0.05 0.00 -0.05 0.04 -0.02 -0.05 -0.00 -0.00 -0.00 -0.25 0.05 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.00 0.06 0.03 -0.01 -0.00 -0.01 0.04 0.01 -0.01 0.01 -0.01 0.00 -0.15 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.04 -0.00 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.14 -0.05 0.22 -0.13 0.03 -0.33 0.65 -0.11 -0.01 0.38 -0.03 -0.05 -0.00 0.02 -0.01 0.01 0.03 0.01 -0.00 -0.02 -0.01 0.00 -0.03 0.00 0.01 -0.03 0.00 0.03 -0.03 0.05 0.02 0.05 -0.01 -0.02 0.03 0.06 0.03 -0.00 -0.03 -0.01 -0.01 -0.01 -0.02 -0.00 0.01 -0.03 0.03 0.08 0.04 0.06 0.09 -0.08 -0.02 -0.02 0.03 -0.02 -0.05 -0.04 -0.03 -0.03 0.04 -0.01 -0.04 0.19 0.05 0.02 -0.06 0.01 0.04 -0.07 -0.03 -0.04 0.12 -0.04 -0.13 -0.00 -0.00 -0.00 0.19 -0.02 -0.02 -0.00 -0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.02 0.01 0.02 -0.01 -0.00 0.01 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.03 -0.04 0.01 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 -0.00 -0.03 -0.02 -0.01 -0.01 0.01 -0.00 -0.01 0.03 -0.01 0.02 -0.02 0.00 -0.03 0.18 -0.02 -0.01 0.12 -0.02 -0.01 -0.04 -0.02 -0.02 0.06 0.06 0.01 -0.00 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.01 -0.00 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.01 0.00 -0.01 -0.07 -0.01 -0.01 -0.02 -0.02 -0.00 0.01 -0.00 0.04 0.08 -0.03 -0.05 -0.08 0.02 0.01 0.00 -0.03 0.01 0.03 -0.03 -0.01 -0.00 0.04 0.00 -0.01 -0.43 -0.12 -0.05 0.38 -0.13 -0.36 0.45 0.13 0.06 -0.27 0.10 0.31 0.00 0.00 0.00 -0.05 0.02 -0.02 0.02 0.04 -0.03 0.10 0.05 0.05 -0.01 -0.02 -0.05 -0.11 -0.07 -0.11 0.01 0.06 0.02 0.01 -0.12 -0.03 -0.01 -0.01 -0.02 0.01 0.02 0.01 -0.02 -0.00 0.01 -0.06 -0.01 -0.04 0.01 0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.09 0.06 0.09 -0.04 0.02 0.08 0.04 -0.03 0.13 0.04 -0.00 -0.03 0.02 -0.01 0.00 0.09 -0.01 -0.01 0.31 0.29 0.07 -0.23 -0.17 -0.03 -0.04 -0.06 -0.01 0.03 -0.07 -0.02 -0.04 -0.06 -0.00 0.05 -0.02 0.04 0.05 0.03 0.01 -0.02 0.03 0.03 -0.38 0.06 0.58 0.06 0.06 0.11 0.12 0.02 -0.07 0.00 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.10 -0.03 -0.01 0.09 -0.04 -0.07 0.08 0.03 0.01 -0.07 0.02 0.07 0.00 0.00 0.00 -0.05 -0.02 -0.01 0.01 0.01 -0.01 -0.02 -0.00 -0.01 -0.00 0.00 0.01 0.02 0.01 0.02 0.05 -0.04 0.08 -0.02 -0.01 -0.00 -0.05 0.01 -0.16 0.01 0.01 -0.02 -0.04 0.02 0.04 0.01 -0.00 0.00 -0.01 0.00 -0.03 -0.02 0.01 -0.02 0.00 -0.00 0.01 -0.02 -0.01 -0.01 0.01 -0.00 -0.01 0.15 -0.07 0.40 0.27 -0.07 0.71 -0.03 -0.01 -0.05 0.30 -0.05 0.04 -0.03 -0.02 -0.02 0.09 0.10 0.01 -0.00 0.12 0.08 0.01 0.02 0.12 0.07 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.02 -0.01 -0.02 0.02 -0.01 -0.08 0.01 0.11 -0.00 -0.01 -0.02 -0.02 -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 0.01 0.00 0.00 -0.01 0.00 0.01 0.03 0.01 0.00 -0.02 0.00 0.02 -0.04 -0.01 -0.01 0.03 -0.01 -0.03 -0.00 -0.00 -0.00 -0.04 -0.00 0.01 0.02 0.05 -0.04 -0.06 -0.01 0.01 -0.03 0.00 0.02 0.07 0.05 0.07 -0.01 0.05 -0.02 -0.00 -0.13 0.05 0.01 -0.01 0.03 0.03 0.01 0.01 -0.01 -0.01 -0.00 0.03 0.01 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.01 -0.07 -0.05 -0.08 0.05 -0.00 -0.05 -0.02 0.02 -0.02 -0.06 0.02 -0.20 0.02 -0.01 0.00 -0.01 0.02 -0.03 -0.03 -0.06 -0.02 0.23 0.36 0.02 -0.04 -0.10 -0.04 0.03 -0.08 -0.06 -0.06 -0.06 -0.00 0.08 -0.02 0.05 0.09 -0.00 0.04 0.00 -0.04 0.06 -0.39 0.06 0.60 0.09 -0.02 -0.12 -0.09 -0.01 0.07 -0.00 -0.01 -0.03 -0.01 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 0.01 0.03 0.01 0.01 -0.02 0.00 0.02 0.02 0.00 -0.00 -0.02 -0.00 0.03 -0.07 -0.02 -0.01 0.03 -0.01 -0.03 0.00 -0.00 -0.00 -0.27 0.00 -0.00 0.01 0.01 -0.01 -0.01 0.01 0.08 -0.05 -0.02 -0.00 0.03 0.02 0.03 0.01 0.00 -0.00 -0.02 -0.03 0.01 -0.00 -0.00 -0.01 -0.03 0.03 -0.07 0.02 -0.01 0.01 0.03 0.07 -0.03 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.03 -0.01 0.03 -0.04 -0.03 -0.05 0.07 0.01 -0.04 0.00 0.01 0.04 0.00 -0.00 0.03 -0.10 0.00 -0.01 -0.07 0.03 -0.00 0.08 -0.19 0.18 -0.30 -0.48 -0.09 0.01 0.02 0.01 -0.00 0.01 0.01 0.02 0.03 -0.00 -0.02 0.00 -0.03 -0.03 0.02 -0.01 -0.02 0.05 -0.06 -0.09 0.01 0.13 0.16 0.01 -0.10 -0.08 0.01 0.09 0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.04 0.00 0.02 0.04 0.00 -0.01 -0.06 -0.01 0.01 0.05 -0.01 -0.03 0.00 0.02 0.03 -0.01 0.01 0.04 0.15 0.06 0.04 -0.11 0.04 0.14 0.00 0.00 0.00 0.60 -0.07 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 0.02 0.01 -0.00 -0.01 -0.00 -0.01 0.01 -0.02 0.00 0.00 0.01 0.02 -0.00 0.01 -0.00 -0.01 0.01 -0.04 0.01 -0.00 0.01 -0.01 -0.02 0.01 0.01 0.07 0.01 -0.06 0.05 -0.07 -0.02 -0.00 0.02 0.02 0.01 0.01 -0.03 -0.00 0.01 0.01 -0.01 0.00 0.01 0.00 0.05 -0.05 -0.00 -0.02 -0.05 0.04 -0.01 -0.05 -0.01 -0.03 0.11 0.15 0.02 -0.11 -0.23 -0.15 0.08 -0.27 -0.08 -0.06 -0.28 0.06 0.21 -0.04 0.32 0.37 -0.23 0.14 0.07 -0.26 0.34 0.04 -0.01 -0.04 -0.07 -0.01 0.03 0.03 -0.01 -0.04 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.01 0.03 0.00 -0.01 -0.03 -0.00 0.01 0.03 -0.00 -0.02 0.02 0.01 0.02 -0.02 0.02 0.05 0.08 0.03 0.02 -0.06 0.03 0.08 0.00 0.00 0.00 0.28 -0.02 0.00 -0.01 -0.02 0.02 0.05 0.05 0.07 -0.09 -0.03 0.01 0.02 0.01 0.01 0.00 -0.02 0.01 0.02 0.05 -0.05 -0.01 0.01 -0.00 0.00 -0.02 0.03 -0.00 0.00 -0.01 -0.06 -0.08 -0.02 -0.00 0.02 0.00 -0.02 0.02 -0.03 0.01 0.00 -0.01 -0.08 -0.04 -0.03 0.10 0.01 -0.05 0.03 -0.07 -0.02 0.07 0.01 0.02 0.03 0.01 0.03 0.01 -0.03 0.02 0.49 0.53 0.03 -0.09 -0.04 0.01 -0.03 -0.06 -0.04 0.02 -0.07 -0.02 -0.01 -0.08 0.02 0.05 -0.01 0.13 0.11 -0.11 0.04 0.03 -0.10 0.11 0.14 -0.02 -0.21 0.34 0.06 -0.12 -0.15 0.02 0.18 0.00 0.01 0.01 0.01 0.01 0.01 0.02 -0.00 -0.01 -0.03 -0.00 0.01 0.03 0.00 -0.01 -0.03 0.00 0.01 -0.02 -0.02 -0.02 0.02 -0.01 -0.05 -0.07 -0.03 -0.02 0.06 -0.03 -0.08 -0.00 -0.00 -0.00 -0.17 0.03 -0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.02 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.03 -0.01 0.04 -0.00 -0.00 0.01 -0.01 0.01 -0.05 0.01 -0.00 0.01 -0.05 -0.10 0.00 -0.01 -0.05 -0.01 0.01 -0.02 0.03 -0.04 0.00 0.03 -0.01 -0.00 0.01 -0.01 -0.00 0.00 0.01 -0.03 -0.01 0.02 0.01 -0.02 -0.07 0.00 -0.00 -0.07 0.01 0.01 0.16 0.40 -0.15 0.25 0.55 0.11 0.09 0.15 0.09 -0.06 0.18 0.05 0.05 0.20 -0.03 -0.03 0.02 -0.13 -0.10 0.10 -0.03 -0.02 0.05 -0.10 -0.00 -0.00 0.00 0.02 0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.02 -0.02 -0.01 -0.01 -0.02 -0.04 0.01 0.03 0.06 0.00 -0.02 -0.06 -0.00 0.02 0.05 -0.00 -0.03 0.06 0.04 0.05 -0.06 0.04 0.11 0.13 0.06 0.05 -0.10 0.05 0.14 0.00 0.00 0.00 0.33 -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 -0.01 -0.01 0.01 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 0.02 -0.00 -0.02 -0.10 -0.03 -0.04 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.05 -0.03 -0.06 -0.00 -0.05 0.01 0.01 0.05 -0.03 -0.04 0.02 -0.01 -0.07 0.04 -0.01 -0.09 -0.03 0.17 0.35 0.22 -0.12 0.39 0.17 0.15 0.42 -0.07 0.14 -0.04 0.26 0.32 -0.16 0.11 0.03 -0.17 0.31 -0.04 0.01 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -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 -0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.05 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.04 -0.00 0.00 0.00 -0.05 0.03 -0.07 0.02 -0.01 0.02 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.03 -0.02 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.08 -0.01 -0.06 -0.09 0.07 -0.02 0.01 0.05 -0.04 0.08 0.18 0.03 0.02 0.02 0.01 -0.01 0.02 0.00 0.01 0.03 -0.00 0.02 0.01 -0.04 -0.01 0.03 -0.00 -0.00 -0.00 -0.02 -0.05 0.00 0.05 -0.03 -0.01 0.00 0.02 -0.00 -0.02 0.04 0.05 0.11 0.03 0.05 0.08 0.09 -0.01 -0.06 -0.12 -0.01 0.03 0.09 -0.01 -0.06 -0.11 -0.01 0.02 -0.28 -0.12 -0.12 0.20 -0.13 -0.30 -0.21 -0.11 -0.11 0.13 -0.10 -0.25 -0.00 -0.00 -0.00 0.65 -0.04 -0.02 0.00 0.00 -0.00 -0.03 -0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.02 -0.01 0.03 -0.07 0.03 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.02 -0.01 -0.00 0.00 0.07 -0.13 -0.02 0.14 0.03 -0.03 0.06 0.20 0.62 -0.05 -0.55 0.34 -0.04 0.08 -0.12 -0.19 0.04 0.08 -0.05 -0.01 0.04 0.02 -0.06 -0.02 -0.07 0.01 -0.02 -0.03 -0.01 0.01 0.02 -0.01 0.01 -0.01 0.04 0.02 -0.00 0.00 0.01 -0.05 -0.02 -0.01 0.02 -0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.01 -0.00 0.00 -0.00 -0.00 0.07 0.01 -0.06 -0.02 -0.00 0.02 -0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.01 0.00 0.02 0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.03 -0.08 0.02 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.05 0.00 0.05 0.01 0.00 -0.00 -0.02 0.06 0.01 -0.05 -0.01 0.01 0.03 0.08 0.23 -0.02 -0.21 0.13 0.15 -0.29 0.40 0.60 -0.11 -0.25 -0.10 -0.03 0.06 0.04 -0.08 0.05 -0.03 0.04 -0.02 0.16 0.04 -0.15 -0.03 0.18 -0.02 0.04 -0.13 -0.01 0.01 -0.00 -0.01 0.09 0.04 0.03 -0.04 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -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 -0.00 -0.00 0.00 -0.03 -0.00 0.03 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 0.02 -0.00 -0.01 0.03 0.00 -0.03 -0.03 -0.02 0.01 0.00 0.00 -0.00 0.02 -0.00 -0.02 -0.01 -0.00 0.00 0.01 -0.03 -0.02 0.03 0.01 -0.01 -0.01 -0.03 -0.10 0.01 0.08 -0.05 0.03 0.08 -0.05 -0.14 -0.02 0.04 -0.38 -0.07 0.30 0.12 -0.25 0.23 -0.11 0.27 -0.10 0.24 0.08 -0.35 0.16 0.42 0.04 0.04 -0.17 0.21 0.03 -0.00 -0.04 -0.04 -0.02 -0.01 0.02 -0.00 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 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 -0.03 0.00 0.00 0.00 0.00 -0.00 0.04 0.00 -0.03 -0.03 -0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.03 -0.00 -0.04 -0.02 -0.00 0.00 0.00 -0.02 0.00 0.02 0.03 0.00 -0.01 0.03 -0.06 -0.03 0.07 0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.14 -0.06 -0.07 -0.05 0.03 0.03 0.24 0.12 -0.09 -0.08 0.12 -0.32 -0.16 -0.17 0.01 -0.22 0.03 -0.30 0.37 0.36 0.10 -0.11 0.24 0.44 0.00 0.00 0.01 0.04 0.02 0.02 -0.05 0.01 0.06 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -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 -0.13 -0.00 0.07 0.08 0.01 -0.03 0.03 0.02 0.02 -0.01 -0.01 0.02 0.01 0.02 -0.02 -0.02 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.02 -0.00 -0.03 -0.00 -0.01 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.05 -0.01 -0.07 -0.09 -0.01 0.04 0.09 -0.21 -0.06 0.22 0.05 -0.05 0.00 -0.02 -0.06 0.01 0.05 -0.03 0.49 0.08 0.33 0.28 -0.17 -0.17 0.25 0.13 -0.10 -0.09 0.16 -0.28 -0.11 -0.16 0.02 0.06 0.02 -0.08 0.02 0.11 -0.00 0.02 -0.06 0.05 0.03 -0.00 -0.03 -0.10 -0.06 -0.06 0.15 -0.02 -0.18 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.04 0.01 0.00 0.00 0.00 -0.00 0.04 -0.00 -0.03 -0.02 -0.00 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.01 -0.01 -0.00 0.00 -0.05 0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.02 -0.02 0.01 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.01 0.00 0.02 0.02 0.00 -0.01 0.20 -0.45 -0.09 0.49 0.13 -0.19 -0.00 -0.03 -0.10 0.00 0.09 -0.05 -0.15 -0.12 -0.03 -0.00 0.01 0.01 -0.04 0.17 0.23 -0.00 -0.08 -0.23 -0.35 0.09 -0.11 0.12 -0.02 0.13 -0.12 -0.13 -0.04 0.04 -0.11 -0.16 0.02 -0.00 -0.00 0.02 0.01 0.02 -0.04 0.00 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 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 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.04 0.00 -0.00 -0.01 0.02 -0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.00 -0.00 -0.01 0.02 -0.03 0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.00 -0.01 -0.06 0.16 0.03 -0.17 -0.05 0.07 0.01 0.01 0.04 0.01 -0.04 0.02 -0.11 0.04 -0.12 -0.18 0.03 0.07 0.24 0.12 -0.11 -0.09 0.15 -0.26 -0.09 -0.18 0.02 0.53 0.07 -0.13 -0.17 0.20 -0.07 0.16 -0.45 -0.15 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.03 0.00 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 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 0.00 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 -0.01 -0.00 -0.00 -0.03 0.00 -0.01 0.01 -0.01 0.00 -0.03 0.02 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.04 0.01 -0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 0.13 -0.32 -0.10 0.34 0.09 -0.12 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.08 -0.05 -0.02 -0.03 -0.00 0.01 0.08 -0.22 -0.33 -0.02 0.18 0.35 0.54 -0.09 0.16 0.14 0.03 -0.12 0.01 0.14 -0.00 0.04 -0.12 0.04 -0.04 0.00 0.02 0.00 0.00 0.01 -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 -0.00 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 0.01 0.00 -0.00 -0.00 -0.03 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.01 -0.00 0.01 0.02 -0.01 -0.02 0.01 -0.01 -0.00 -0.01 -0.00 0.01 0.00 0.01 -0.00 -0.01 -0.00 0.01 0.00 0.02 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.12 0.00 -0.05 0.11 -0.01 -0.06 -0.09 -0.05 -0.06 -0.02 0.04 0.09 -0.14 -0.05 -0.04 -0.08 0.06 0.14 0.48 0.10 0.00 0.34 -0.07 -0.24 0.46 0.12 0.03 0.37 -0.07 -0.30 -0.00 0.00 0.00 -0.05 0.01 0.03 -0.00 -0.00 0.00 -0.13 -0.04 -0.01 -0.10 -0.01 0.07 -0.16 -0.05 0.02 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 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 0.27 0.08 -0.03 0.22 0.02 -0.13 -0.01 0.01 -0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.16 0.03 0.12 0.24 0.04 -0.06 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.06 -0.01 0.01 0.01 -0.02 0.00 -0.01 0.04 0.02 0.01 -0.00 -0.01 -0.55 -0.12 0.13 -0.40 0.02 0.43 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -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 -0.01 0.00 -0.00 -0.00 0.00 -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 -0.02 0.02 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.08 -0.15 -0.27 0.13 0.19 0.30 0.20 0.10 0.12 -0.02 0.10 0.20 -0.20 -0.13 -0.16 -0.02 -0.10 -0.19 -0.36 -0.05 0.06 0.33 -0.01 -0.13 0.35 0.02 -0.11 -0.25 -0.04 0.01 -0.00 -0.00 -0.00 -0.20 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -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 0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.21 0.02 0.12 0.10 -0.01 -0.07 0.30 0.04 -0.05 0.26 -0.05 -0.20 -0.24 -0.03 0.05 -0.24 0.03 0.16 -0.38 -0.15 -0.14 -0.27 0.13 0.33 0.21 0.12 0.12 0.16 -0.10 -0.26 0.00 0.00 -0.00 0.06 -0.03 -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 0.01 -0.01 0.02 0.06 -0.02 0.04 0.01 0.00 -0.01 -0.55 0.13 -0.18 0.06 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.58 -0.09 0.12 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 -0.05 -0.00 -0.00 -0.08 0.01 0.01 0.00 0.02 -0.01 0.01 0.04 0.01 0.01 0.02 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 0.00 -0.02 0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.13 -0.01 -0.01 -0.00 0.01 0.01 -0.00 0.01 0.02 0.01 0.00 0.01 0.00 -0.01 -0.01 0.02 -0.01 -0.02 -0.04 0.01 0.01 -0.02 0.04 0.02 0.01 0.00 -0.01 -0.02 0.01 0.02 0.00 0.00 -0.00 -0.45 -0.08 0.19 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 0.01 -0.02 0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 0.04 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.23 -0.21 0.23 -0.33 -0.09 0.05 0.09 -0.06 -0.35 0.01 -0.36 -0.10 -0.19 0.04 0.45 0.43 0.17 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.01 -0.02 0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.04 0.02 -0.02 0.12 0.01 -0.01 -0.09 0.03 0.00 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.28 0.27 -0.28 0.38 0.10 -0.06 -0.11 0.07 0.41 0.01 -0.30 -0.08 -0.15 0.04 0.37 0.34 0.14 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.04 0.05 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.21 -0.12 0.06 -0.03 0.21 0.03 0.10 0.76 -0.21 -0.06 -0.29 -0.41 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.05 0.02 -0.01 -0.01 0.01 0.05 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 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 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 -0.05 -0.02 -0.00 0.00 0.00 0.00 0.03 -0.01 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.35 -0.22 0.09 -0.12 0.80 0.11 -0.04 -0.33 0.09 0.00 -0.00 -0.01 0.02 -0.02 -0.03 0.00 -0.00 0.02 0.05 -0.05 0.05 -0.07 -0.02 0.01 0.02 -0.02 -0.08 -0.00 0.04 0.01 0.02 -0.00 -0.06 -0.06 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 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 0.03 0.02 -0.01 -0.00 -0.00 0.00 -0.01 -0.06 -0.05 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 -0.39 -0.23 0.11 0.01 -0.06 -0.01 0.04 0.34 -0.11 0.10 0.43 0.66 -0.00 0.00 0.00 0.00 -0.00 0.00 0.04 -0.04 0.04 0.05 0.01 -0.01 -0.01 0.00 0.02 -0.00 0.02 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -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 -0.08 -0.03 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 -0.00 0.02 0.00 0.00 0.01 -0.00 0.00 0.01 0.02 0.01 -0.01 -0.02 0.02 -0.01 0.05 -0.01 0.01 -0.01 -0.13 -0.04 0.02 -0.02 0.02 0.10 -0.02 0.09 0.03 0.22 -0.06 -0.57 0.70 0.27 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 -0.04 -0.06 0.01 0.00 -0.00 -0.00 -0.01 -0.03 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.57 0.33 -0.15 -0.08 0.44 0.07 0.03 0.25 -0.08 0.04 0.16 0.24 0.01 -0.01 -0.02 -0.00 -0.00 0.00 0.13 -0.12 0.12 -0.06 -0.01 0.00 -0.08 0.06 0.29 0.00 -0.12 -0.03 0.01 0.00 -0.01 -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 0.01 -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 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.02 0.01 0.00 -0.00 0.00 -0.03 0.02 -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 -0.19 -0.11 0.05 0.03 -0.17 -0.03 -0.02 -0.15 0.05 -0.02 -0.08 -0.13 -0.01 0.01 0.01 -0.01 0.01 -0.02 0.40 -0.40 0.41 0.16 0.05 -0.04 -0.16 0.11 0.56 -0.00 0.02 0.01 -0.01 0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 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 -0.08 0.00 0.03 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.12 0.07 -0.03 -0.01 0.08 0.01 0.00 0.01 -0.00 0.00 0.01 0.02 0.01 -0.01 -0.01 0.01 -0.01 0.02 0.14 -0.15 0.16 0.77 0.23 -0.10 0.10 -0.08 -0.44 -0.00 0.02 0.01 0.03 -0.01 -0.09 0.13 0.05 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.02 -0.02 0.00 0.00 -0.00 0.00 -0.07 -0.04 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.06 0.04 -0.02 -0.01 0.04 0.01 0.00 0.03 -0.01 0.00 0.01 0.02 0.13 -0.11 -0.17 0.13 -0.13 0.42 0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.01 0.01 0.03 -0.03 0.70 0.17 -0.15 0.02 0.36 0.17 0.05 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 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 0.02 -0.08 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.03 0.04 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.01 0.01 -0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.03 -0.22 0.97 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 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 -0.04 0.03 -0.03 -0.00 -0.00 -0.00 0.00 0.04 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.02 0.01 0.01 -0.07 -0.01 -0.00 -0.02 0.01 -0.00 -0.01 -0.02 0.23 -0.18 -0.28 0.22 -0.21 0.69 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.43 -0.11 0.07 -0.01 -0.16 -0.14 -0.05 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 0.01 -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 -0.00 -0.00 0.00 0.03 -0.02 -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 0.01 0.00 -0.00 -0.00 0.03 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.50 0.41 0.60 0.14 -0.13 0.41 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -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 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 0.01 0.02 -0.21 0.39 0.84 0.00 0.00 -0.00 -0.01 0.01 0.02 -0.21 -0.13 -0.17 -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 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 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 -0.04 -0.08 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.12 -0.08 -0.10 -0.23 0.42 0.86 0.04 0.02 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 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 -0.06 -0.04 -0.05 -0.07 0.12 0.27 0.02 0.01 0.02 0.01 -0.02 -0.04 0.67 0.42 0.52 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 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.04 -0.05 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.68 0.46 0.53 -0.04 0.07 0.15 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 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 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 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 0.59 0.43 0.67 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -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 -0.08 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 0.01 -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 0.09 0.36 0.92 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 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 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 1.00 -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 8 7 7 7 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 6 6 6 6 6 6 1 1 1 1 17 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 8 7 7 7 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 6 6 6 6 6 6 1 1 1 1 17 1 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 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 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 34.96885 1.00783 317.12949 0.99989 0.01204 0.00889 -0.01216 0.99983 0.01418 -0.00871 -0.01428 0.99986 asymmetric 1 0.02575 0.00795 0.00736 0.53657 0.16561 0.15329 906481.3 44.75 60.86 83.28 105.46 134.56 149.12 157.82 194.09 257.94 263.87 280.29 330.28 360.89 390.43 398.44 425.66 441.03 466.78 482.99 523.59 545.99 575.43 597.17 606.34 654.02 676.11 680.25 712.24 756.84 811.45 862.83 912.65 924.33 940.70 986.29 992.77 1022.73 1052.17 1076.81 1130.75 1186.71 1194.46 1225.59 1246.22 1273.36 1303.43 1308.45 1314.81 1328.50 1348.68 1386.64 1388.81 1413.96 1420.10 1443.38 1461.93 1471.51 1473.49 1484.30 1525.72 1553.30 1576.34 1622.91 1629.04 1638.50 1654.49 1708.08 1740.95 1756.18 1764.63 1774.94 1788.54 1801.19 1825.03 1855.64 1877.47 1898.17 1912.60 1919.83 1931.63 1943.58 2000.65 2013.73 2020.99 2025.77 2036.26 2057.21 2101.06 2108.11 2130.24 2132.67 2139.67 2158.26 2160.24 2167.83 2180.06 2213.70 2300.33 2335.25 2452.32 4346.81 4352.55 4367.90 4376.98 4417.72 4433.61 4439.91 4443.19 4449.92 4451.38 4454.79 4462.68 4559.68 4570.82 4599.11 4605.94 4656.12 4690.17 4716.62 5475.93 0.345260 0.365051 0.365995 0.297204 -1359.491972 -1359.472181 -1359.471237 -1359.540028 229.073 78.771 144.783 0.000 0.000 0.000 0.889 2.981 43.158 0.889 2.981 34.422 227.295 72.810 67.203 1 0.594 1.983 5.758 2 0.595 1.980 5.148 3 0.596 1.974 4.528 4 0.599 1.967 4.063 5 0.603 1.954 3.585 6 0.605 1.946 3.385 7 0.606 1.941 3.274 8 0.613 1.918 2.875 9 0.629 1.868 2.336 10 0.631 1.862 2.294 11 0.635 1.847 2.182 12 0.652 1.796 1.882 13 0.663 1.761 1.725 14 0.675 1.726 1.587 15 0.678 1.716 1.553 16 0.690 1.681 1.440 17 0.697 1.661 1.381 18 0.709 1.627 1.288 19 0.717 1.604 1.233 20 0.737 1.547 1.105 21 0.749 1.514 1.041 22 0.766 1.470 0.963 23 0.778 1.438 0.909 24 0.784 1.424 0.887 25 0.813 1.351 0.782 26 0.827 1.317 0.738 27 0.830 1.310 0.730 28 0.851 1.261 0.671 29 0.881 1.192 0.596 30 0.920 1.109 0.516 31 0.958 1.032 0.450 0.127205e+23 22.104503 50.897500 0.770606e+07 6.886833 15.857518 0.100000e+01 0.000000 0.000000 0.221977e+09 8.346309 19.218086 0.743639e+07 6.871362 15.821896 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1359.8372321 5.436E-9 4.026E-6 0.3452605 0.3650508 -1359.4721813 -1359.4712372 -1359.5400283 -3.6799484,-0.3529826,4.032931,1.4799303,-4.7329932,-3.9278347 C01 [X(C17H20Cl1N3O1)] 3.2718901 1.3110436 0.4449744 -1.045809 0.1480006 -0.1606165 0.1622083 -0.8108436 0.3486833 0.0037315 0.2487963 -0.9890442 -0.7487479 -0.3004096 -0.0262932 -0.3134831 -0.3161331 -0.1093284 0.1219561 -0.0653944 -0.0562689 -0.4504396 0.106914 -0.1877257 0.2540654 -0.2363236 0.0922042 -0.3951571 -0.0990909 -0.4725242 -0.8307926 -0.2088985 -0.0496691 -0.2145954 -0.6501111 0.1080853 0.0184065 0.1857379 -0.6678385 0.1947058 0.0541122 -0.1127042 -0.0183498 0.1235753 0.0113363 -0.000804 0.0523653 0.1614284 0.5486694 -0.1791502 0.2436747 -0.0694821 0.642999 -0.3945669 -0.0330406 -0.2527456 0.7139908 0.1174032 0.0424936 0.0198795 -0.0295064 0.1578243 0.0359926 0.0140145 0.0383575 -0.0128307 0.2245396 -0.0475333 0.1005824 -0.102661 -0.2565024 0.060353 0.0288609 0.1449463 0.0920233 0.0255067 0.0255414 -0.0181207 -0.1086514 0.2254042 -0.0034648 -0.2095263 -0.0163975 -0.0027058 0.6826667 0.2795691 -0.0035218 0.1569627 0.3939372 0.1434845 0.1011685 -0.0201841 0.1131679 -0.0232006 -0.042936 0.013401 0.0340134 -0.0463736 -0.0227728 -0.0161787 -0.0235345 0.073718 0.007785 0.0183077 0.0649946 -0.0242539 0.0684023 -0.0375352 0.0251858 -0.0312906 0.0258354 -0.1340026 0.0146128 -0.0528019 0.2065701 -0.257827 -0.0221662 0.2558307 -0.0303829 0.0952269 0.8256159 0.3284705 0.1195006 0.2246334 0.2411149 -0.0139829 0.0870537 0.0582587 0.1817673 0.3109128 -0.0419309 0.1263664 -0.0043116 0.1805069 -0.2577664 0.1426166 -0.2961558 0.5358211 -0.2172195 -0.0738881 -0.069765 -0.13421 0.0370987 -0.044896 -0.0676615 -0.0281713 0.0352159 0.0474665 0.044938 0.020492 0.0992785 -0.2314374 -0.0093641 0.0454989 -0.0201867 0.0339218 -0.1092621 0.0004909 -0.0156266 -0.0092033 -0.0943842 -0.1392349 -0.0581713 -0.0898282 0.01883 -0.0449255 -0.007014 0.0490218 0.0376065 -0.0193394 0.16611 -0.015573 0.1122277 -0.0878393 0.0122816 -0.0184044 -0.0158016 0.0245138 0.0464636 0.062144 -0.0693435 0.0693935 0.0863153 0.0328413 -0.0726597 -0.0109291 0.0239421 0.0540454 -0.0819155 0.0982394 -0.0386274 -0.0707371 0.0044395 0.0814988 0.1245807 0.0804598 0.0020578 -0.0777103 0.1307864 -0.1003616 -0.0546627 -0.192885 -0.1121365 -0.0365787 -0.0879485 0.0202626 0.0025912 -0.0386858 -0.0102982 0.095667 0.074929 0.0456054 -0.0822966 0.0152913 -0.0037746 0.085546 -0.0628393 0.1259091 -0.1409877 0.0923764 0.0248085 0.0266665 0.0436503 -0.2206522 -0.0293846 0.0265623 0.0126488 0.0507522 0.0352427 0.0420462 -0.1109586 0.0525206 0.0672269 0.065546 -0.0400655 0.045073 -0.1859168 -0.2148455 -0.0934936 0.0381127 -0.1203639 0.0475382 -0.0088069 0.0153499 -0.0261839 0.0668816 0.5200454 0.0222133 -0.0750486 0.0360487 0.3157134 -0.0700129 -0.0924545 -0.0918188 0.3538867 0.1380954 -0.0172044 -0.007823 -0.0344064 0.1608895 0.0520757 0.0102071 0.0617128 0.1254388 0.0946746 -0.0555879 0.0234293 -0.0461549 0.1273601 0.0787607 0.0219932 0.0750141 0.085923 0.5136627 -0.0326034 0.0832018 -0.1279978 0.0097021 0.0037534 0.1282931 -0.0039104 -0.0759491 1.4305265 0.0363328 0.4213657 0.0251868 0.048835 -0.0948593 0.4537112 -0.1060172 0.2122562 -0.1452514 -0.0182374 0.0393711 -0.0302057 -0.012548 -0.1432718 -0.0368561 -0.0918235 -0.0013951 -0.1154806 0.0873246 -0.021538 0.0805769 -0.0545804 -0.0649742 -0.0404541 -0.0998464 -0.0343219 -0.3284984 -0.0393718 -0.0032608 -0.0412634 -0.1139637 -0.0607976 -0.0498346 -0.0757378 -0.0796508 -0.3032071 0.0934242 -0.1081889 0.1450213 -0.0986133 -0.0502172 -0.0529571 -0.0080688 -0.1605386 0.088004 0.0275123 -0.0693262 0.0122583 0.0827645 0.1193944 -0.0645269 0.1154626 0.0265135 0.0300446 -0.1252937 0.0370255 -0.0973739 0.0771089 0.0875601 0.0274153 0.0885226 0.102057 0.0893782 0.0321301 -0.0607141 0.0244195 0.1112803 0.1009493 -0.0656132 0.1036609 0.0640036 0.0205077 -0.0785732 0.0499767 -0.0845745 0.1159969 0.0700352 0.0282804 0.0654393 0.1296779 -1.1996079 0.0011627 -0.2889507 -0.0163071 -0.1291563 0.0263994 -0.3399162 0.0329612 -0.2298021 -0.0581459 0.0078168 -0.0133833 -0.0239232 0.194456 0.0160244 -0.0355023 -0.0104312 -0.157306 436.5316926|17.4227812|279.6413546|13.4789167|-36.2219665|307.9650054 -0.000002042 0.000001177 0.000001983 0.000009212 -0.000002719 0.000004454 0.000005502 0.000004147 -0.000003949 0.000002988 0.000002378 -0.000004113 0.000003426 0.000006507 0.000003025 -0.000004362 0.000000407 -0.000001323 -0.000001078 -0.000001711 -0.000000477 -0.000003079 -0.000003364 -0.000000789 0.000002205 0.000005682 0.000000460 0.000001187 0.000003662 -0.000003152 -0.000001259 0.000007360 0.000001354 0.000000178 0.000005095 -0.000001770 -0.000001262 -0.000000565 0.000000476 -0.000003347 -0.000000294 -0.000005718 0.000000714 -0.000007100 -0.000004178 -0.000001096 0.000005253 0.000000381 0.000001470 0.000004553 -0.000000949 -0.000002125 -0.000002537 0.000002066 0.000000369 -0.000003432 -0.000001409 0.000003118 0.000002462 -0.000003538 0.000000319 0.000005896 -0.000002322 -0.000003590 0.000000701 0.000005028 -0.000004322 0.000004269 0.000003323 -0.000002602 0.000004619 0.000004588 0.000000695 0.000008382 -0.000001323 -0.000000559 0.000008085 0.000001014 -0.000000941 0.000008436 0.000000835 0.000001003 0.000002098 0.000003325 0.000002965 0.000002257 -0.000001540 0.000005241 -0.000003797 -0.000005511 0.000002523 -0.000005505 -0.000003068 -0.000009980 -0.000003235 -0.000005525 -0.000005467 -0.000007565 0.000000512 -0.000002362 -0.000004053 0.000002076 -0.000002249 -0.000006314 0.000003405 0.000007803 -0.000008130 0.000003559 0.000001608 -0.000006895 -0.000001517 -0.000005361 -0.000001428 0.000003498 -0.000002478 -0.000003109 0.000003822 0.000000398 -0.000009231 -0.000001649 0.000006398 -0.000008144 0.000003433 0.000000239 -0.000004298 0.000001206 297.6543999999999 AuxInfo=1/0/N:11,12,33,34,36,35,9,7,13,10,15,14,31,8,32,5,6,41,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ONN2N2CCCC3CCCCC3C3C3HHHHHHHHHHHHHHHC3C3C3C3C3C3HHHHClH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s13;;s31;s31;s32s34;s32s33;s33;s34;s35;s36;s32;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 12-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C17H20ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999999 AuxInfo=1/0/N:11,12,33,34,36,35,9,7,13,10,15,14,31,8,32,5,6,41,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ONN2N2CCCC3CCCCC3C3C3HHHHHHHHHHHHHHHC3C3C3C3C3C3HHHHClH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s13;;s31;s31;s32s34;s32s33;s33;s34;s35;s36;s32;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_E/water/CONF23/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triticonazole_E CONF23 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 14 14 14 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 12 12 12 12 12 12 1 1 1 1 35 1 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 1.0078250 0 2 2 2 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 0 0 0 0 0 0 1 1 1 1 3 1 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 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 14.2400000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 2010.5946908584 42 42 42 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 -0.0558505173 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.906700 0.000000 4.079450 1.362484 0.000000 4.309157 2.194245 2.260766 0.000000 2.502379 3.886114 4.740742 5.938947 0.000000 1.428827 2.524228 3.457926 4.440847 1.578732 0.000000 3.715838 4.303262 4.748582 6.418525 1.540911 2.424721 0.000000 2.512123 3.016388 3.414379 4.690279 2.439238 1.532317 2.446570 0.000000 3.712454 4.108601 4.296952 5.970992 2.441270 2.475615 1.538402 1.526029 0.000000 2.348212 1.457721 2.468941 3.613156 2.561098 1.545020 3.099295 2.532696 3.330999 0.000000 2.855086 5.054395 5.956906 6.904539 1.541615 2.540853 2.522918 3.070247 3.066287 3.885451 0.000000 3.212640 4.353163 5.336661 6.407117 1.530953 2.612911 2.558487 3.823894 3.818564 2.917516 2.495685 0.000000 3.137836 3.302598 3.413829 4.393387 3.743276 2.617893 3.722041 1.340855 2.492424 3.387748 4.157334 5.110541 0.000000 3.119395 1.343144 2.208207 1.327630 4.782792 3.331503 5.452010 3.910342 5.210464 2.522509 5.743272 5.162573 3.929472 0.000000 4.702653 2.096388 1.321693 1.361841 5.839986 4.417172 5.987313 4.364793 5.428847 3.502410 6.941095 6.419871 4.046071 2.099270 0.000000 4.561837 5.391168 5.821201 7.507971 2.191335 3.396095 1.092106 3.361320 2.204463 4.149311 2.671895 2.959501 4.572822 6.524945 7.068433 0.000000 4.189040 4.100030 4.408280 6.260178 2.171707 2.816753 1.093511 2.976756 2.177637 2.911661 3.458942 2.682693 4.197683 5.354320 5.711747 1.759985 0.000000 4.206618 5.048779 5.256297 6.794766 2.972742 3.194336 2.180677 2.151376 1.093920 4.297490 3.053987 4.418095 2.822337 6.046512 6.305450 2.399761 3.034564 0.000000 4.548359 4.290220 4.134242 6.052773 3.360217 3.249787 2.201359 2.177582 1.092571 3.723844 4.139712 4.584492 2.790669 5.479986 5.281747 2.782814 2.392977 1.756949 0.000000 3.310325 2.055386 2.532472 4.205926 2.738974 2.184359 2.759165 2.802697 3.130328 1.086553 4.229356 3.018306 3.742850 3.319173 3.769565 3.775608 2.225456 4.195914 3.283438 0.000000 2.508412 2.061372 3.233506 3.934238 2.833168 2.153773 3.680490 3.464165 4.215674 1.089139 4.094800 2.636328 4.352976 2.717403 4.089556 4.624625 3.455551 5.131242 4.697184 1.768596 0.000000 3.014620 5.201540 5.972548 6.904888 2.205405 2.733666 2.797980 2.733318 2.772888 4.238297 1.094032 3.471481 3.583232 5.860354 6.891394 2.965311 3.846061 2.465755 3.851615 4.605526 4.658251 0.000000 3.919044 5.972630 6.819386 7.911333 2.165471 3.489893 2.747555 3.926217 3.540146 4.705612 1.093031 2.754988 5.050530 6.742266 7.878827 2.450302 3.660326 3.382879 4.543568 4.875318 4.861053 1.767154 0.000000 2.650469 5.246356 6.316204 6.929603 2.189986 2.875556 3.485990 3.692510 4.014125 4.150839 1.093389 2.706873 4.657924 5.707974 7.175914 3.704559 4.313118 4.041311 5.090596 4.700481 4.139046 1.770467 1.764770 0.000000 3.724108 4.079760 4.943325 6.165971 2.193591 2.939355 2.770816 4.105909 4.053023 2.673162 3.468522 1.092333 5.371375 4.993307 6.067678 3.280979 2.442180 4.837066 4.600159 2.493354 2.321408 4.350609 3.722742 3.758197 0.000000 2.940157 4.417125 5.582190 6.268348 2.179493 2.847762 3.506479 4.266614 4.580247 3.119039 2.793933 1.094272 5.440342 4.959941 6.511175 3.958411 3.687559 5.144460 5.409130 3.523471 2.544412 3.781484 3.200703 2.558326 1.774084 0.000000 4.134260 5.421269 6.345053 7.495939 2.158955 3.546210 2.872659 4.580211 4.288499 3.972844 2.663339 1.094021 5.897119 6.255054 7.469687 2.858758 3.061728 4.717706 5.057796 3.943482 3.712298 3.705897 2.468792 2.923183 1.762162 1.767012 0.000000 0.964557 3.755329 4.823328 5.028275 2.708791 1.961680 3.904029 2.648399 3.770133 3.206672 2.523574 3.610248 3.155330 3.929753 5.415588 4.606605 4.585440 4.011815 4.708492 4.079408 3.429414 2.456198 3.601501 2.223698 4.312960 3.357687 4.366289 0.000000 2.814114 2.129065 3.234352 2.152513 4.786955 3.435013 5.726976 4.293054 5.637439 2.842789 5.583199 5.013555 4.420790 1.077453 3.155429 6.749125 5.731231 6.401255 6.080101 3.806295 2.701442 5.783541 6.593825 5.346299 4.974109 4.590578 6.088273 3.602154 0.000000 5.721583 3.136481 2.100312 2.153464 6.770705 5.376015 6.762773 5.129557 6.086675 4.490108 7.872717 7.398539 4.653140 3.141136 1.078698 7.820183 6.442621 6.930102 5.780717 4.617049 5.117232 7.755218 8.790907 8.165396 7.002985 7.547952 8.426739 6.386137 4.168654 0.000000 3.335723 3.353557 3.493412 3.676011 4.760935 3.372292 5.036559 2.592414 3.940739 3.914802 5.099994 5.981541 1.478351 3.462717 3.630277 5.938050 5.452382 4.252695 4.219054 4.512259 4.738627 4.546818 6.101903 5.336095 6.237181 6.079282 6.870891 3.368688 3.898760 4.193247 0.000000 5.184332 4.949614 5.028708 3.866064 7.230888 5.734838 7.736914 5.327274 6.733417 5.961318 7.481521 8.235667 4.275493 4.273775 4.366933 8.671264 8.079413 7.024522 6.965046 6.714884 6.516625 6.971570 8.543763 7.425460 8.459092 8.062282 9.202807 5.226947 4.497172 4.625371 2.800170 0.000000 4.604345 3.850341 3.532014 3.563062 5.958174 4.536288 6.044146 3.671853 4.850318 4.747621 6.433968 7.134869 2.462017 3.854081 3.303724 6.968624 6.305391 5.207159 4.842119 5.205405 5.609064 5.877260 7.409071 6.718625 7.245883 7.273312 8.056945 4.741688 4.500423 3.513384 1.406106 2.392355 0.000000 3.041549 3.833298 4.343102 3.903650 5.023596 3.655756 5.666325 3.336815 4.787453 4.329713 5.109751 6.117691 2.556708 3.542026 4.318447 6.531095 6.182903 5.010870 5.293090 5.159986 4.903530 4.599297 6.169125 5.059613 6.516253 5.977804 7.006421 2.907232 3.595414 4.994482 1.402421 2.399176 2.402105 0.000000 4.134960 4.617810 5.043175 3.999597 6.323564 4.908725 7.021924 4.686918 6.149454 5.368943 6.405188 7.304678 3.823570 3.961718 4.652491 7.909430 7.480221 6.382182 6.586294 6.241874 5.831154 5.922537 7.473660 6.233558 7.661488 7.046824 8.229134 4.051167 3.928701 5.188905 2.437685 1.389889 2.780288 1.392771 0.000000 5.400065 4.632417 4.358191 3.666203 7.095101 5.601519 7.332725 4.934211 6.199465 5.714116 7.513462 8.182190 3.762697 4.246188 3.721713 8.277316 7.582196 6.539582 6.226862 6.279374 6.440453 6.970932 8.534728 7.653438 8.295458 8.183390 9.147156 5.529909 4.778353 3.771269 2.444507 1.390023 1.391011 2.790393 2.423204 0.000000 5.205192 4.071346 3.419157 3.956380 6.171385 4.848729 5.990279 3.801255 4.716679 4.939941 6.772722 7.370348 2.639102 4.335463 3.312826 6.888505 6.147167 5.107784 4.467689 5.176377 5.899550 6.215917 7.672616 7.205685 7.380140 7.650973 8.259116 5.397869 5.139277 3.299253 2.155589 3.371436 1.084167 3.387942 3.864398 2.136376 0.000000 2.439031 4.079519 4.837066 4.520193 4.478124 3.297587 5.319284 3.228989 4.623403 4.238852 4.333616 5.536459 2.810433 3.864874 5.004806 6.101150 5.953570 4.759474 5.324731 5.132866 4.684969 3.854367 5.388921 4.150188 6.083313 5.317174 6.354690 2.051529 3.685670 5.799849 2.158059 3.367861 3.389180 1.079014 2.128069 3.868541 4.293309 0.000000 4.445649 5.307715 5.898268 4.647807 6.782717 5.452729 7.651055 5.430562 6.898755 5.965887 6.716389 7.657508 4.705455 4.510563 5.489626 8.500207 8.157916 7.085770 7.440120 6.921674 6.272361 6.282709 7.775280 6.375550 8.091156 7.261571 8.551773 4.275235 4.229287 6.075347 3.416644 2.152830 3.862955 2.152775 1.082797 3.403495 4.947013 2.450820 0.000000 6.409628 5.318419 4.821458 4.116358 8.017496 6.524164 8.146983 5.802554 6.974962 6.499840 8.510099 9.088729 4.616271 4.935467 4.023785 9.096516 8.316555 7.335703 6.866268 6.971509 7.242046 7.964638 9.514967 8.692878 9.123806 9.126259 10.064295 6.584928 5.556675 3.776706 3.424210 2.154263 2.154292 3.873056 3.404390 1.082663 2.465009 4.951120 4.297867 0.000000 6.694537 6.388799 6.443347 4.877626 8.887657 7.380850 9.469444 7.079391 8.499505 7.499942 9.106883 9.798079 6.044548 5.491958 5.545306 10.414002 9.783700 8.786584 8.717256 8.285669 7.937961 8.621181 10.179672 8.944066 10.004310 9.519784 10.784425 6.740540 5.596062 5.636538 4.569451 1.769367 4.023247 4.028084 2.733636 2.733738 4.870046 4.861633 2.873133 2.875541 0.000000 4.186994 4.149081 3.966745 5.148028 4.420258 3.525328 4.053206 2.046604 2.586985 4.244899 4.772513 5.849772 1.090433 4.853994 4.591370 4.770193 4.517068 2.698341 2.572567 4.389173 5.269972 4.077756 5.532192 5.411442 6.077596 6.307125 6.540691 4.131178 5.440634 4.999857 2.139896 4.745747 2.659115 3.349033 4.498850 4.009743 2.482582 3.690264 5.434015 4.707295 6.479518 0.000000 C17H20ClN3O 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 0 297.6543999999999 AuxInfo=1/0/N:11,12,33,34,36,35,9,7,13,10,15,14,31,8,32,5,6,41,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ONN2N2CCCC3CCCCC3C3C3HHHHHHHHHHHHHHHC3C3C3C3C3C3HHHHClH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s13;;s31;s31;s32s34;s32s33;s33;s34;s35;s36;s32;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5365702 0.1656068 0.1532877 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= 612 RedAO= T EigKep= 1.06D-06 NBF= 612 NBsUse= 610 1.00D-06 EigRej= 5.49D-07 NBFU= 610 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= 631 630 631 631 631 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.83723210561 -1359.83723210578 -0.000000000166 -1359.83723211 2 1.354779309294e+03 -7.207225030832e+03 2.482063371350e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 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. PT1483.600S Thu Aug 12 00:37:15 2021 GINC-BELVIS19 PAULAPLA 12-Aug-2021 0 Wavefunction triticonazole_E CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1359.8372321 RMSD=2.237e-09 Dipole=3.2718902,1.3110436,0.4449743 Quadrupole=-3.6799482,-0.3529824,4.0329306,1.4799307,-4.7329924,-3.9278349 PG=C01 [X(C17H20Cl1N3O1)] 0 1.3321872498 0.9989148358 -1.3640963132 0 0.6438688591 -1.7442009738 -0.6929506181 0 0.2911706653 -2.5575799968 0.3416414876 0 -1.4500133045 -2.2788192551 -1.0731498157 0 3.6243144737 0.7318434446 -0.3962492512 0 2.1086512387 0.2900732294 -0.3965247298 0 4.1168785642 0.1869899855 0.9583436287 0 1.6893528602 0.4719945367 1.0660374891 0 2.9470838788 0.4241044416 1.9289294692 0 1.9860647717 -1.1902273312 -0.8216937958 0 3.6990297285 2.2716430262 -0.399867872 0 4.4363928602 0.1999684519 -1.5800803897 0 0.4789545678 0.5986868272 1.628866027 0 -0.4068299588 -1.5863865882 -1.5146333158 0 -0.9706447644 -2.8422525549 0.0702478867 0 5.0375460905 0.6800321433 1.277681054 0 4.3335985127 -0.8814157825 0.8728535112 0 3.0639418401 1.3784458513 2.4506933107 0 2.8764247605 -0.3512348058 2.6954594972 0 2.6453387455 -1.8208956821 -0.2315974335 0 2.268833713 -1.2723420375 -1.8702749964 0 3.0824946273 2.722391219 0.3834690796 0 4.7328571113 2.5848949673 -0.2331605438 0 3.3793999806 2.6823335905 -1.3614657115 0 4.5371157562 -0.8875400952 -1.5608240258 0 3.9815780323 0.4889092047 -2.5324921218 0 5.4450345434 0.6226938983 -1.5513047356 0 1.3021228513 1.9292501188 -1.1112261502 0 -0.3628872162 -0.9889535435 -2.4102042193 0 -1.5583836396 -3.4824060668 0.7092758907 0 -0.897439867 0.640790782 1.0910125159 0 -3.5752100441 0.6571055285 0.2723362844 0 -1.866882593 -0.1395283795 1.7455490746 0 -1.3270302152 1.4613424878 0.0379537411 0 -2.6558822674 1.4709597253 -0.379024192 0 -3.1982073795 -0.1458704128 1.3425051053 0 -1.5705765642 -0.7649029867 2.5801318022 0 -0.6317068648 2.1234205895 -0.4544374286 0 -2.9683972425 2.1123230412 -1.1935408215 0 -3.924688185 -0.7685668996 1.8490962255 0 -5.2619874888 0.6540963529 -0.2619221417 0 0.4908799905 0.6114253514 2.719159176 Gaussian 16 12-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C17H20ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 297.6543999999999 AuxInfo=1/0/N:11,12,33,34,36,35,9,7,13,10,15,14,31,8,32,5,6,41,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ONN2N2CCCC3CCCCC3C3C3HHHHHHHHHHHHHHHC3C3C3C3C3C3HHHHClH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s13;;s31;s31;s32s34;s32s33;s33;s34;s35;s36;s32;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_E/water/CONF23/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 triticonazole_E CONF23 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 14 14 14 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 12 12 12 12 12 12 1 1 1 1 35 1 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 1.0078250 0 2 2 2 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 0 0 0 0 0 0 1 1 1 1 3 1 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 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 14.2400000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 2010.5946908584 42 42 42 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 -0.0558505173 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.906700 0.000000 4.079450 1.362484 0.000000 4.309157 2.194245 2.260766 0.000000 2.502379 3.886114 4.740742 5.938947 0.000000 1.428827 2.524228 3.457926 4.440847 1.578732 0.000000 3.715838 4.303262 4.748582 6.418525 1.540911 2.424721 0.000000 2.512123 3.016388 3.414379 4.690279 2.439238 1.532317 2.446570 0.000000 3.712454 4.108601 4.296952 5.970992 2.441270 2.475615 1.538402 1.526029 0.000000 2.348212 1.457721 2.468941 3.613156 2.561098 1.545020 3.099295 2.532696 3.330999 0.000000 2.855086 5.054395 5.956906 6.904539 1.541615 2.540853 2.522918 3.070247 3.066287 3.885451 0.000000 3.212640 4.353163 5.336661 6.407117 1.530953 2.612911 2.558487 3.823894 3.818564 2.917516 2.495685 0.000000 3.137836 3.302598 3.413829 4.393387 3.743276 2.617893 3.722041 1.340855 2.492424 3.387748 4.157334 5.110541 0.000000 3.119395 1.343144 2.208207 1.327630 4.782792 3.331503 5.452010 3.910342 5.210464 2.522509 5.743272 5.162573 3.929472 0.000000 4.702653 2.096388 1.321693 1.361841 5.839986 4.417172 5.987313 4.364793 5.428847 3.502410 6.941095 6.419871 4.046071 2.099270 0.000000 4.561837 5.391168 5.821201 7.507971 2.191335 3.396095 1.092106 3.361320 2.204463 4.149311 2.671895 2.959501 4.572822 6.524945 7.068433 0.000000 4.189040 4.100030 4.408280 6.260178 2.171707 2.816753 1.093511 2.976756 2.177637 2.911661 3.458942 2.682693 4.197683 5.354320 5.711747 1.759985 0.000000 4.206618 5.048779 5.256297 6.794766 2.972742 3.194336 2.180677 2.151376 1.093920 4.297490 3.053987 4.418095 2.822337 6.046512 6.305450 2.399761 3.034564 0.000000 4.548359 4.290220 4.134242 6.052773 3.360217 3.249787 2.201359 2.177582 1.092571 3.723844 4.139712 4.584492 2.790669 5.479986 5.281747 2.782814 2.392977 1.756949 0.000000 3.310325 2.055386 2.532472 4.205926 2.738974 2.184359 2.759165 2.802697 3.130328 1.086553 4.229356 3.018306 3.742850 3.319173 3.769565 3.775608 2.225456 4.195914 3.283438 0.000000 2.508412 2.061372 3.233506 3.934238 2.833168 2.153773 3.680490 3.464165 4.215674 1.089139 4.094800 2.636328 4.352976 2.717403 4.089556 4.624625 3.455551 5.131242 4.697184 1.768596 0.000000 3.014620 5.201540 5.972548 6.904888 2.205405 2.733666 2.797980 2.733318 2.772888 4.238297 1.094032 3.471481 3.583232 5.860354 6.891394 2.965311 3.846061 2.465755 3.851615 4.605526 4.658251 0.000000 3.919044 5.972630 6.819386 7.911333 2.165471 3.489893 2.747555 3.926217 3.540146 4.705612 1.093031 2.754988 5.050530 6.742266 7.878827 2.450302 3.660326 3.382879 4.543568 4.875318 4.861053 1.767154 0.000000 2.650469 5.246356 6.316204 6.929603 2.189986 2.875556 3.485990 3.692510 4.014125 4.150839 1.093389 2.706873 4.657924 5.707974 7.175914 3.704559 4.313118 4.041311 5.090596 4.700481 4.139046 1.770467 1.764770 0.000000 3.724108 4.079760 4.943325 6.165971 2.193591 2.939355 2.770816 4.105909 4.053023 2.673162 3.468522 1.092333 5.371375 4.993307 6.067678 3.280979 2.442180 4.837066 4.600159 2.493354 2.321408 4.350609 3.722742 3.758197 0.000000 2.940157 4.417125 5.582190 6.268348 2.179493 2.847762 3.506479 4.266614 4.580247 3.119039 2.793933 1.094272 5.440342 4.959941 6.511175 3.958411 3.687559 5.144460 5.409130 3.523471 2.544412 3.781484 3.200703 2.558326 1.774084 0.000000 4.134260 5.421269 6.345053 7.495939 2.158955 3.546210 2.872659 4.580211 4.288499 3.972844 2.663339 1.094021 5.897119 6.255054 7.469687 2.858758 3.061728 4.717706 5.057796 3.943482 3.712298 3.705897 2.468792 2.923183 1.762162 1.767012 0.000000 0.964557 3.755329 4.823328 5.028275 2.708791 1.961680 3.904029 2.648399 3.770133 3.206672 2.523574 3.610248 3.155330 3.929753 5.415588 4.606605 4.585440 4.011815 4.708492 4.079408 3.429414 2.456198 3.601501 2.223698 4.312960 3.357687 4.366289 0.000000 2.814114 2.129065 3.234352 2.152513 4.786955 3.435013 5.726976 4.293054 5.637439 2.842789 5.583199 5.013555 4.420790 1.077453 3.155429 6.749125 5.731231 6.401255 6.080101 3.806295 2.701442 5.783541 6.593825 5.346299 4.974109 4.590578 6.088273 3.602154 0.000000 5.721583 3.136481 2.100312 2.153464 6.770705 5.376015 6.762773 5.129557 6.086675 4.490108 7.872717 7.398539 4.653140 3.141136 1.078698 7.820183 6.442621 6.930102 5.780717 4.617049 5.117232 7.755218 8.790907 8.165396 7.002985 7.547952 8.426739 6.386137 4.168654 0.000000 3.335723 3.353557 3.493412 3.676011 4.760935 3.372292 5.036559 2.592414 3.940739 3.914802 5.099994 5.981541 1.478351 3.462717 3.630277 5.938050 5.452382 4.252695 4.219054 4.512259 4.738627 4.546818 6.101903 5.336095 6.237181 6.079282 6.870891 3.368688 3.898760 4.193247 0.000000 5.184332 4.949614 5.028708 3.866064 7.230888 5.734838 7.736914 5.327274 6.733417 5.961318 7.481521 8.235667 4.275493 4.273775 4.366933 8.671264 8.079413 7.024522 6.965046 6.714884 6.516625 6.971570 8.543763 7.425460 8.459092 8.062282 9.202807 5.226947 4.497172 4.625371 2.800170 0.000000 4.604345 3.850341 3.532014 3.563062 5.958174 4.536288 6.044146 3.671853 4.850318 4.747621 6.433968 7.134869 2.462017 3.854081 3.303724 6.968624 6.305391 5.207159 4.842119 5.205405 5.609064 5.877260 7.409071 6.718625 7.245883 7.273312 8.056945 4.741688 4.500423 3.513384 1.406106 2.392355 0.000000 3.041549 3.833298 4.343102 3.903650 5.023596 3.655756 5.666325 3.336815 4.787453 4.329713 5.109751 6.117691 2.556708 3.542026 4.318447 6.531095 6.182903 5.010870 5.293090 5.159986 4.903530 4.599297 6.169125 5.059613 6.516253 5.977804 7.006421 2.907232 3.595414 4.994482 1.402421 2.399176 2.402105 0.000000 4.134960 4.617810 5.043175 3.999597 6.323564 4.908725 7.021924 4.686918 6.149454 5.368943 6.405188 7.304678 3.823570 3.961718 4.652491 7.909430 7.480221 6.382182 6.586294 6.241874 5.831154 5.922537 7.473660 6.233558 7.661488 7.046824 8.229134 4.051167 3.928701 5.188905 2.437685 1.389889 2.780288 1.392771 0.000000 5.400065 4.632417 4.358191 3.666203 7.095101 5.601519 7.332725 4.934211 6.199465 5.714116 7.513462 8.182190 3.762697 4.246188 3.721713 8.277316 7.582196 6.539582 6.226862 6.279374 6.440453 6.970932 8.534728 7.653438 8.295458 8.183390 9.147156 5.529909 4.778353 3.771269 2.444507 1.390023 1.391011 2.790393 2.423204 0.000000 5.205192 4.071346 3.419157 3.956380 6.171385 4.848729 5.990279 3.801255 4.716679 4.939941 6.772722 7.370348 2.639102 4.335463 3.312826 6.888505 6.147167 5.107784 4.467689 5.176377 5.899550 6.215917 7.672616 7.205685 7.380140 7.650973 8.259116 5.397869 5.139277 3.299253 2.155589 3.371436 1.084167 3.387942 3.864398 2.136376 0.000000 2.439031 4.079519 4.837066 4.520193 4.478124 3.297587 5.319284 3.228989 4.623403 4.238852 4.333616 5.536459 2.810433 3.864874 5.004806 6.101150 5.953570 4.759474 5.324731 5.132866 4.684969 3.854367 5.388921 4.150188 6.083313 5.317174 6.354690 2.051529 3.685670 5.799849 2.158059 3.367861 3.389180 1.079014 2.128069 3.868541 4.293309 0.000000 4.445649 5.307715 5.898268 4.647807 6.782717 5.452729 7.651055 5.430562 6.898755 5.965887 6.716389 7.657508 4.705455 4.510563 5.489626 8.500207 8.157916 7.085770 7.440120 6.921674 6.272361 6.282709 7.775280 6.375550 8.091156 7.261571 8.551773 4.275235 4.229287 6.075347 3.416644 2.152830 3.862955 2.152775 1.082797 3.403495 4.947013 2.450820 0.000000 6.409628 5.318419 4.821458 4.116358 8.017496 6.524164 8.146983 5.802554 6.974962 6.499840 8.510099 9.088729 4.616271 4.935467 4.023785 9.096516 8.316555 7.335703 6.866268 6.971509 7.242046 7.964638 9.514967 8.692878 9.123806 9.126259 10.064295 6.584928 5.556675 3.776706 3.424210 2.154263 2.154292 3.873056 3.404390 1.082663 2.465009 4.951120 4.297867 0.000000 6.694537 6.388799 6.443347 4.877626 8.887657 7.380850 9.469444 7.079391 8.499505 7.499942 9.106883 9.798079 6.044548 5.491958 5.545306 10.414002 9.783700 8.786584 8.717256 8.285669 7.937961 8.621181 10.179672 8.944066 10.004310 9.519784 10.784425 6.740540 5.596062 5.636538 4.569451 1.769367 4.023247 4.028084 2.733636 2.733738 4.870046 4.861633 2.873133 2.875541 0.000000 4.186994 4.149081 3.966745 5.148028 4.420258 3.525328 4.053206 2.046604 2.586985 4.244899 4.772513 5.849772 1.090433 4.853994 4.591370 4.770193 4.517068 2.698341 2.572567 4.389173 5.269972 4.077756 5.532192 5.411442 6.077596 6.307125 6.540691 4.131178 5.440634 4.999857 2.139896 4.745747 2.659115 3.349033 4.498850 4.009743 2.482582 3.690264 5.434015 4.707295 6.479518 0.000000 C17H20ClN3O 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 0 297.6543999999999 AuxInfo=1/0/N:11,12,33,34,36,35,9,7,13,10,15,14,31,8,32,5,6,41,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ONN2N2CCCC3CCCCC3C3C3HHHHHHHHHHHHHHHC3C3C3C3C3C3HHHHClH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s13;;s31;s31;s32s34;s32s33;s33;s34;s35;s36;s32;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5365702 0.1656068 0.1532877 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= 612 RedAO= T EigKep= 1.06D-06 NBF= 612 NBsUse= 610 1.00D-06 EigRej= 5.49D-07 NBFU= 610 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= 631 630 631 631 631 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.83723210562 -1359.83723211 1 1.354779309191e+03 -7.207225032238e+03 2.482063372858e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 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 4.5779 270.83 0.5092 0.000 84 85 0.69244 -1359.66899826 2 Singlet-A 4.7102 263.23 0.0111 0.000 83 85 -0.28478 84 86 0.62604 3 Singlet-A 5.2192 237.55 0.0134 0.000 84 87 0.69778 4 Singlet-A 5.3927 229.91 0.0588 0.000 81 85 0.11332 82 85 0.16370 82 86 0.14825 83 85 0.58173 84 86 0.24358 84 89 -0.11128 5 Singlet-A 5.4683 226.73 0.0073 0.000 84 88 0.63940 84 89 0.18143 84 90 0.11095 84 91 0.13056 6 Singlet-A 5.5095 225.04 0.0069 0.000 80 85 -0.14153 82 85 -0.40335 82 86 0.10222 83 85 0.14474 84 86 0.11119 84 89 0.47711 84 90 -0.11111 7 Singlet-A 5.6221 220.53 0.0431 0.000 81 85 0.58363 82 85 0.17929 84 88 -0.11793 84 89 0.26740 8 Singlet-A 5.7192 216.79 0.0028 0.000 80 85 -0.13802 81 85 -0.26406 82 85 0.25951 83 86 -0.21412 84 88 -0.13432 84 89 0.23901 84 90 0.41464 9 Singlet-A 5.7681 214.95 0.0318 0.000 80 85 0.28666 82 85 -0.18591 82 86 0.18791 83 86 0.33992 84 88 -0.11077 84 90 0.42303 10 Singlet-A 5.9202 209.43 0.0088 0.000 80 85 0.22102 82 86 0.10901 84 90 -0.26244 84 91 0.55270 84 94 -0.11315 PT43717.500S Thu Aug 12 01:22:57 2021 GINC-BELVIS19 PAULAPLA 12-Aug-2021 0 Electronic spectrum triticonazole_E CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1359.8372321 RMSD=5.007e-09 PG=C01 [X(C17H20Cl1N3O1)] 0 1.3321872498 0.9989148358 -1.3640963132 0 0.6438688591 -1.7442009738 -0.6929506181 0 0.2911706653 -2.5575799968 0.3416414876 0 -1.4500133045 -2.2788192551 -1.0731498157 0 3.6243144737 0.7318434446 -0.3962492512 0 2.1086512387 0.2900732294 -0.3965247298 0 4.1168785642 0.1869899855 0.9583436287 0 1.6893528602 0.4719945367 1.0660374891 0 2.9470838788 0.4241044416 1.9289294692 0 1.9860647717 -1.1902273312 -0.8216937958 0 3.6990297285 2.2716430262 -0.399867872 0 4.4363928602 0.1999684519 -1.5800803897 0 0.4789545678 0.5986868272 1.628866027 0 -0.4068299588 -1.5863865882 -1.5146333158 0 -0.9706447644 -2.8422525549 0.0702478867 0 5.0375460905 0.6800321433 1.277681054 0 4.3335985127 -0.8814157825 0.8728535112 0 3.0639418401 1.3784458513 2.4506933107 0 2.8764247605 -0.3512348058 2.6954594972 0 2.6453387455 -1.8208956821 -0.2315974335 0 2.268833713 -1.2723420375 -1.8702749964 0 3.0824946273 2.722391219 0.3834690796 0 4.7328571113 2.5848949673 -0.2331605438 0 3.3793999806 2.6823335905 -1.3614657115 0 4.5371157562 -0.8875400952 -1.5608240258 0 3.9815780323 0.4889092047 -2.5324921218 0 5.4450345434 0.6226938983 -1.5513047356 0 1.3021228513 1.9292501188 -1.1112261502 0 -0.3628872162 -0.9889535435 -2.4102042193 0 -1.5583836396 -3.4824060668 0.7092758907 0 -0.897439867 0.640790782 1.0910125159 0 -3.5752100441 0.6571055285 0.2723362844 0 -1.866882593 -0.1395283795 1.7455490746 0 -1.3270302152 1.4613424878 0.0379537411 0 -2.6558822674 1.4709597253 -0.379024192 0 -3.1982073795 -0.1458704128 1.3425051053 0 -1.5705765642 -0.7649029867 2.5801318022 0 -0.6317068648 2.1234205895 -0.4544374286 0 -2.9683972425 2.1123230412 -1.1935408215 0 -3.924688185 -0.7685668996 1.8490962255 0 -5.2619874888 0.6540963529 -0.2619221417 0 0.4908799905 0.6114253514 2.719159176 Gaussian 16 12-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C17H20ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999999 AuxInfo=1/0/N:11,12,33,34,36,35,9,7,13,10,15,14,31,8,32,5,6,41,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ONN2N2CCCC3CCCCC3C3C3HHHHHHHHHHHHHHHC3C3C3C3C3C3HHHHClH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s13;;s31;s31;s32s34;s32s33;s33;s34;s35;s36;s32;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_E/water/CONF23/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triticonazole_E CONF23 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 14 14 14 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 12 12 12 12 12 12 1 1 1 1 35 1 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 1.0078250 0 2 2 2 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 0 0 0 0 0 0 1 1 1 1 3 1 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 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 14.2400000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1178 A 1046 A 1046 1513 1178 84 84 2010.5946908584 42 42 42 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 -0.0558505173 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.906700 0.000000 4.079450 1.362484 0.000000 4.309157 2.194245 2.260766 0.000000 2.502379 3.886114 4.740742 5.938947 0.000000 1.428827 2.524228 3.457926 4.440847 1.578732 0.000000 3.715838 4.303262 4.748582 6.418525 1.540911 2.424721 0.000000 2.512123 3.016388 3.414379 4.690279 2.439238 1.532317 2.446570 0.000000 3.712454 4.108601 4.296952 5.970992 2.441270 2.475615 1.538402 1.526029 0.000000 2.348212 1.457721 2.468941 3.613156 2.561098 1.545020 3.099295 2.532696 3.330999 0.000000 2.855086 5.054395 5.956906 6.904539 1.541615 2.540853 2.522918 3.070247 3.066287 3.885451 0.000000 3.212640 4.353163 5.336661 6.407117 1.530953 2.612911 2.558487 3.823894 3.818564 2.917516 2.495685 0.000000 3.137836 3.302598 3.413829 4.393387 3.743276 2.617893 3.722041 1.340855 2.492424 3.387748 4.157334 5.110541 0.000000 3.119395 1.343144 2.208207 1.327630 4.782792 3.331503 5.452010 3.910342 5.210464 2.522509 5.743272 5.162573 3.929472 0.000000 4.702653 2.096388 1.321693 1.361841 5.839986 4.417172 5.987313 4.364793 5.428847 3.502410 6.941095 6.419871 4.046071 2.099270 0.000000 4.561837 5.391168 5.821201 7.507971 2.191335 3.396095 1.092106 3.361320 2.204463 4.149311 2.671895 2.959501 4.572822 6.524945 7.068433 0.000000 4.189040 4.100030 4.408280 6.260178 2.171707 2.816753 1.093511 2.976756 2.177637 2.911661 3.458942 2.682693 4.197683 5.354320 5.711747 1.759985 0.000000 4.206618 5.048779 5.256297 6.794766 2.972742 3.194336 2.180677 2.151376 1.093920 4.297490 3.053987 4.418095 2.822337 6.046512 6.305450 2.399761 3.034564 0.000000 4.548359 4.290220 4.134242 6.052773 3.360217 3.249787 2.201359 2.177582 1.092571 3.723844 4.139712 4.584492 2.790669 5.479986 5.281747 2.782814 2.392977 1.756949 0.000000 3.310325 2.055386 2.532472 4.205926 2.738974 2.184359 2.759165 2.802697 3.130328 1.086553 4.229356 3.018306 3.742850 3.319173 3.769565 3.775608 2.225456 4.195914 3.283438 0.000000 2.508412 2.061372 3.233506 3.934238 2.833168 2.153773 3.680490 3.464165 4.215674 1.089139 4.094800 2.636328 4.352976 2.717403 4.089556 4.624625 3.455551 5.131242 4.697184 1.768596 0.000000 3.014620 5.201540 5.972548 6.904888 2.205405 2.733666 2.797980 2.733318 2.772888 4.238297 1.094032 3.471481 3.583232 5.860354 6.891394 2.965311 3.846061 2.465755 3.851615 4.605526 4.658251 0.000000 3.919044 5.972630 6.819386 7.911333 2.165471 3.489893 2.747555 3.926217 3.540146 4.705612 1.093031 2.754988 5.050530 6.742266 7.878827 2.450302 3.660326 3.382879 4.543568 4.875318 4.861053 1.767154 0.000000 2.650469 5.246356 6.316204 6.929603 2.189986 2.875556 3.485990 3.692510 4.014125 4.150839 1.093389 2.706873 4.657924 5.707974 7.175914 3.704559 4.313118 4.041311 5.090596 4.700481 4.139046 1.770467 1.764770 0.000000 3.724108 4.079760 4.943325 6.165971 2.193591 2.939355 2.770816 4.105909 4.053023 2.673162 3.468522 1.092333 5.371375 4.993307 6.067678 3.280979 2.442180 4.837066 4.600159 2.493354 2.321408 4.350609 3.722742 3.758197 0.000000 2.940157 4.417125 5.582190 6.268348 2.179493 2.847762 3.506479 4.266614 4.580247 3.119039 2.793933 1.094272 5.440342 4.959941 6.511175 3.958411 3.687559 5.144460 5.409130 3.523471 2.544412 3.781484 3.200703 2.558326 1.774084 0.000000 4.134260 5.421269 6.345053 7.495939 2.158955 3.546210 2.872659 4.580211 4.288499 3.972844 2.663339 1.094021 5.897119 6.255054 7.469687 2.858758 3.061728 4.717706 5.057796 3.943482 3.712298 3.705897 2.468792 2.923183 1.762162 1.767012 0.000000 0.964557 3.755329 4.823328 5.028275 2.708791 1.961680 3.904029 2.648399 3.770133 3.206672 2.523574 3.610248 3.155330 3.929753 5.415588 4.606605 4.585440 4.011815 4.708492 4.079408 3.429414 2.456198 3.601501 2.223698 4.312960 3.357687 4.366289 0.000000 2.814114 2.129065 3.234352 2.152513 4.786955 3.435013 5.726976 4.293054 5.637439 2.842789 5.583199 5.013555 4.420790 1.077453 3.155429 6.749125 5.731231 6.401255 6.080101 3.806295 2.701442 5.783541 6.593825 5.346299 4.974109 4.590578 6.088273 3.602154 0.000000 5.721583 3.136481 2.100312 2.153464 6.770705 5.376015 6.762773 5.129557 6.086675 4.490108 7.872717 7.398539 4.653140 3.141136 1.078698 7.820183 6.442621 6.930102 5.780717 4.617049 5.117232 7.755218 8.790907 8.165396 7.002985 7.547952 8.426739 6.386137 4.168654 0.000000 3.335723 3.353557 3.493412 3.676011 4.760935 3.372292 5.036559 2.592414 3.940739 3.914802 5.099994 5.981541 1.478351 3.462717 3.630277 5.938050 5.452382 4.252695 4.219054 4.512259 4.738627 4.546818 6.101903 5.336095 6.237181 6.079282 6.870891 3.368688 3.898760 4.193247 0.000000 5.184332 4.949614 5.028708 3.866064 7.230888 5.734838 7.736914 5.327274 6.733417 5.961318 7.481521 8.235667 4.275493 4.273775 4.366933 8.671264 8.079413 7.024522 6.965046 6.714884 6.516625 6.971570 8.543763 7.425460 8.459092 8.062282 9.202807 5.226947 4.497172 4.625371 2.800170 0.000000 4.604345 3.850341 3.532014 3.563062 5.958174 4.536288 6.044146 3.671853 4.850318 4.747621 6.433968 7.134869 2.462017 3.854081 3.303724 6.968624 6.305391 5.207159 4.842119 5.205405 5.609064 5.877260 7.409071 6.718625 7.245883 7.273312 8.056945 4.741688 4.500423 3.513384 1.406106 2.392355 0.000000 3.041549 3.833298 4.343102 3.903650 5.023596 3.655756 5.666325 3.336815 4.787453 4.329713 5.109751 6.117691 2.556708 3.542026 4.318447 6.531095 6.182903 5.010870 5.293090 5.159986 4.903530 4.599297 6.169125 5.059613 6.516253 5.977804 7.006421 2.907232 3.595414 4.994482 1.402421 2.399176 2.402105 0.000000 4.134960 4.617810 5.043175 3.999597 6.323564 4.908725 7.021924 4.686918 6.149454 5.368943 6.405188 7.304678 3.823570 3.961718 4.652491 7.909430 7.480221 6.382182 6.586294 6.241874 5.831154 5.922537 7.473660 6.233558 7.661488 7.046824 8.229134 4.051167 3.928701 5.188905 2.437685 1.389889 2.780288 1.392771 0.000000 5.400065 4.632417 4.358191 3.666203 7.095101 5.601519 7.332725 4.934211 6.199465 5.714116 7.513462 8.182190 3.762697 4.246188 3.721713 8.277316 7.582196 6.539582 6.226862 6.279374 6.440453 6.970932 8.534728 7.653438 8.295458 8.183390 9.147156 5.529909 4.778353 3.771269 2.444507 1.390023 1.391011 2.790393 2.423204 0.000000 5.205192 4.071346 3.419157 3.956380 6.171385 4.848729 5.990279 3.801255 4.716679 4.939941 6.772722 7.370348 2.639102 4.335463 3.312826 6.888505 6.147167 5.107784 4.467689 5.176377 5.899550 6.215917 7.672616 7.205685 7.380140 7.650973 8.259116 5.397869 5.139277 3.299253 2.155589 3.371436 1.084167 3.387942 3.864398 2.136376 0.000000 2.439031 4.079519 4.837066 4.520193 4.478124 3.297587 5.319284 3.228989 4.623403 4.238852 4.333616 5.536459 2.810433 3.864874 5.004806 6.101150 5.953570 4.759474 5.324731 5.132866 4.684969 3.854367 5.388921 4.150188 6.083313 5.317174 6.354690 2.051529 3.685670 5.799849 2.158059 3.367861 3.389180 1.079014 2.128069 3.868541 4.293309 0.000000 4.445649 5.307715 5.898268 4.647807 6.782717 5.452729 7.651055 5.430562 6.898755 5.965887 6.716389 7.657508 4.705455 4.510563 5.489626 8.500207 8.157916 7.085770 7.440120 6.921674 6.272361 6.282709 7.775280 6.375550 8.091156 7.261571 8.551773 4.275235 4.229287 6.075347 3.416644 2.152830 3.862955 2.152775 1.082797 3.403495 4.947013 2.450820 0.000000 6.409628 5.318419 4.821458 4.116358 8.017496 6.524164 8.146983 5.802554 6.974962 6.499840 8.510099 9.088729 4.616271 4.935467 4.023785 9.096516 8.316555 7.335703 6.866268 6.971509 7.242046 7.964638 9.514967 8.692878 9.123806 9.126259 10.064295 6.584928 5.556675 3.776706 3.424210 2.154263 2.154292 3.873056 3.404390 1.082663 2.465009 4.951120 4.297867 0.000000 6.694537 6.388799 6.443347 4.877626 8.887657 7.380850 9.469444 7.079391 8.499505 7.499942 9.106883 9.798079 6.044548 5.491958 5.545306 10.414002 9.783700 8.786584 8.717256 8.285669 7.937961 8.621181 10.179672 8.944066 10.004310 9.519784 10.784425 6.740540 5.596062 5.636538 4.569451 1.769367 4.023247 4.028084 2.733636 2.733738 4.870046 4.861633 2.873133 2.875541 0.000000 4.186994 4.149081 3.966745 5.148028 4.420258 3.525328 4.053206 2.046604 2.586985 4.244899 4.772513 5.849772 1.090433 4.853994 4.591370 4.770193 4.517068 2.698341 2.572567 4.389173 5.269972 4.077756 5.532192 5.411442 6.077596 6.307125 6.540691 4.131178 5.440634 4.999857 2.139896 4.745747 2.659115 3.349033 4.498850 4.009743 2.482582 3.690264 5.434015 4.707295 6.479518 0.000000 C17H20ClN3O 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 0 297.6543999999999 AuxInfo=1/0/N:11,12,33,34,36,35,9,7,13,10,15,14,31,8,32,5,6,41,4,3,2,1/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ONN2N2CCCC3CCCCC3C3C3HHHHHHHHHHHHHHHC3C3C3C3C3C3HHHHClH/rB:;s2;;;s1s5;s5;s6;s7s8;s2s6;s5;s5;s8;s2s4;s3s4;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s1;s14;s15;s13;;s31;s31;s32s34;s32s33;s33;s34;s35;s36;s32;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5365702 0.1656068 0.1532877 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= 1046 RedAO= T EigKep= 1.18D-06 NBF= 1046 NBsUse= 1041 1.00D-06 EigRej= 9.22D-07 NBFU= 1041 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= 1165 1165 1165 1165 1165 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.84282023538 -1359.90013101441 -0.057310779030 -1359.90009734154 0.000033672871 -1359.90040400899 -0.000306667446 -1359.90043108735 -0.000027078362 -1359.90043512269 -0.000004035340 -1359.90043546996 -0.000000347268 -1359.90043549059 -0.000000020637 -1359.90043549388 -0.000000003286 -1359.90043549419 -0.000000000315 -1359.90043549446 -0.000000000267 -1359.90043549434 0.000000000118 -1359.90043549 12 1.354501562512e+03 -7.207274462580e+03 2.482327346491e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772068531 LenY= 3770679669 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. PT44153.500S Thu Aug 12 02:09:19 2021 GINC-BELVIS19 PAULAPLA 12-Aug-2021 0 Single Point triticonazole_E CONF23 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1359.9004355 RMSD=3.090e-09 Dipole=3.2421071,1.2964703,0.422698 Quadrupole=-3.8579215,-0.2506978,4.1086193,1.4012497,-4.7352838,-3.8350315 PG=C01 [X(C17H20Cl1N3O1)] 0 1.3321872498 0.9989148358 -1.3640963132 0 0.6438688591 -1.7442009738 -0.6929506181 0 0.2911706653 -2.5575799968 0.3416414876 0 -1.4500133045 -2.2788192551 -1.0731498157 0 3.6243144737 0.7318434446 -0.3962492512 0 2.1086512387 0.2900732294 -0.3965247298 0 4.1168785642 0.1869899855 0.9583436287 0 1.6893528602 0.4719945367 1.0660374891 0 2.9470838788 0.4241044416 1.9289294692 0 1.9860647717 -1.1902273312 -0.8216937958 0 3.6990297285 2.2716430262 -0.399867872 0 4.4363928602 0.1999684519 -1.5800803897 0 0.4789545678 0.5986868272 1.628866027 0 -0.4068299588 -1.5863865882 -1.5146333158 0 -0.9706447644 -2.8422525549 0.0702478867 0 5.0375460905 0.6800321433 1.277681054 0 4.3335985127 -0.8814157825 0.8728535112 0 3.0639418401 1.3784458513 2.4506933107 0 2.8764247605 -0.3512348058 2.6954594972 0 2.6453387455 -1.8208956821 -0.2315974335 0 2.268833713 -1.2723420375 -1.8702749964 0 3.0824946273 2.722391219 0.3834690796 0 4.7328571113 2.5848949673 -0.2331605438 0 3.3793999806 2.6823335905 -1.3614657115 0 4.5371157562 -0.8875400952 -1.5608240258 0 3.9815780323 0.4889092047 -2.5324921218 0 5.4450345434 0.6226938983 -1.5513047356 0 1.3021228513 1.9292501188 -1.1112261502 0 -0.3628872162 -0.9889535435 -2.4102042193 0 -1.5583836396 -3.4824060668 0.7092758907 0 -0.897439867 0.640790782 1.0910125159 0 -3.5752100441 0.6571055285 0.2723362844 0 -1.866882593 -0.1395283795 1.7455490746 0 -1.3270302152 1.4613424878 0.0379537411 0 -2.6558822674 1.4709597253 -0.379024192 0 -3.1982073795 -0.1458704128 1.3425051053 0 -1.5705765642 -0.7649029867 2.5801318022 0 -0.6317068648 2.1234205895 -0.4544374286 0 -2.9683972425 2.1123230412 -1.1935408215 0 -3.924688185 -0.7685668996 1.8490962255 0 -5.2619874888 0.6540963529 -0.2619221417 0 0.4908799905 0.6114253514 2.719159176