Gaussian 16 GINC-DEPAZ01 PAULAPLA Optimization imibenconazole_cis CONF148 gas EM64L-G16RevC.01 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2564637/Gau-7441.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564637/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF148/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 imibenconazole_cis CONF148 gas 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 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.724 1.7266 1.7259 1.8187 1.7609 1.3368 1.4422 1.3406 1.2642 1.3946 1.3114 1.3078 1.3479 1.5094 1.0893 1.0875 1.5024 1.0891 1.0932 1.3914 1.3914 1.3844 1.0825 1.3866 1.0838 1.3945 1.3913 1.3868 1.0813 1.3849 1.0811 1.0794 1.3844 1.3832 1.082 1.3847 1.0809 1.3855 1.0808 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 105.3036 122.2179 109.5661 128.2085 120.765 102.722 102.7321 111.4784 109.744 107.9907 107.0035 112.406 108.1544 115.6419 110.2287 102.2037 111.0311 110.3038 106.7558 121.3379 121.4525 117.0784 122.2032 119.0979 118.6832 120.8276 120.0116 119.151 121.0669 119.6124 119.3154 121.386 120.3907 118.1613 119.5439 120.2849 120.171 119.2487 120.4021 120.3482 110.2036 123.0066 126.7891 119.4862 119.2345 121.2792 121.297 118.81 119.8918 119.6551 119.7172 120.6259 119.2194 120.0902 120.6895 119.3205 120.2537 120.4258 119.356 119.9228 120.7207 114.7758 121.8296 123.3934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 61.8965 -65.0545 -178.2609 -165.3641 18.9215 179.0917 0.009 -110.0169 131.6167 13.9315 68.8831 -49.4833 -167.1685 -0.1387 -179.8442 -179.1511 1.1435 3.5436 179.438 86.468 -96.4492 0.1237 179.7389 0.1981 179.8896 -0.2047 -179.8132 69.3562 -106.5332 -170.6473 13.4633 -52.0594 132.0512 40.813 -140.649 167.3594 -14.1026 -74.5033 104.0346 177.9591 -3.1867 -0.5847 178.2695 -177.9188 2.9263 0.6711 -178.4838 0.0785 179.9098 -178.7854 1.0459 -0.2477 -179.8872 178.9096 -0.7299 -3.1032 176.7557 179.751 -0.3901 -177.1533 2.4396 0.0221 179.615 179.8708 0.359 0.0394 -179.4724 -179.7865 -0.2751 -0.1468 179.3646 -179.5911 0.0741 0.5497 -179.7852 0.1778 -179.8353 -179.4108 0.5762 179.9002 -0.341 0.2371 179.9958 179.7406 -0.0167 -0.2463 179.9963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 685 A 660 A 1069 685 2691.3576547108 38 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= 660 RedAO= T EigKep= 1.03D-06 NBF= 660 NBsUse= 659 1.00D-06 EigRej= 7.22D-07 NBFU= 659 Berny optimization. local minimum Step number 20 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00299 0.00561 0.01056 0.01160 0.01657 0.01965 0.02046 0.02152 0.02211 0.02242 0.02246 0.02256 0.02258 0.02266 0.02276 0.02278 0.02278 0.02283 0.02286 0.02293 0.02296 0.02298 0.02334 0.02407 0.02566 0.02610 0.02995 0.03786 0.05224 0.05374 0.06128 0.06502 0.06620 0.07643 0.10041 0.12020 0.13414 0.14513 0.15808 0.15922 0.15987 0.16000 0.16000 0.16003 0.16007 0.16011 0.16034 0.18356 0.20940 0.22012 0.22367 0.22893 0.23129 0.23449 0.23829 0.24193 0.24558 0.24718 0.24965 0.24994 0.25000 0.25002 0.25571 0.26468 0.26896 0.28808 0.30450 0.31752 0.32265 0.32905 0.33046 0.33643 0.34498 0.34928 0.35019 0.35409 0.35523 0.35621 0.35761 0.35845 0.35869 0.35901 0.35975 0.36107 0.36241 0.37684 0.40444 0.43262 0.43358 0.43489 0.43927 0.46054 0.47052 0.47337 0.47607 0.48000 0.48116 0.48204 0.48341 0.48816 0.49273 0.53987 0.56797 0.58801 0.62962 0.68287 0.81267 -1.00100068e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.31536 3.32270 3.32034 3.49904 3.37933 2.56986 2.75206 2.55393 2.40402 2.66029 2.50103 2.49464 2.57170 2.87189 2.06002 2.05587 2.85179 2.05667 2.06649 2.64316 2.64248 2.62706 2.04744 2.63458 2.05002 2.65129 2.64369 2.63265 2.04546 2.62690 2.04546 2.03970 2.62793 2.62595 2.04725 2.62689 2.04311 2.62887 2.04462 2.03941 1.83571 2.12805 1.90920 2.24588 2.12329 1.78932 1.79441 1.96434 1.91353 1.87248 1.86936 1.94426 1.89927 2.01711 1.90909 1.76849 1.94045 1.93488 1.88297 2.12873 2.11115 2.04197 2.12727 2.08310 2.07272 2.11045 2.09132 2.08115 2.11152 2.08684 2.08477 2.12356 2.09647 2.06070 2.08092 2.10680 2.09544 2.07797 2.10760 2.09760 1.92632 2.14251 2.21436 2.09428 2.07097 2.11791 2.11820 2.06804 2.09694 2.08412 2.08627 2.11278 2.07713 2.09721 2.10884 2.07897 2.10549 2.09872 2.07973 2.09009 2.11336 2.00552 2.12420 2.15345 1.06627 -1.13925 -3.12431 -2.79463 0.40406 3.13249 0.00136 -1.96159 2.24294 0.18313 1.16736 -0.91130 -2.97111 -0.00215 3.14085 -3.13236 0.01064 0.09547 -3.10107 1.48042 -1.73783 -0.00018 3.13680 0.00189 -3.14119 -0.00106 -3.13795 1.10990 -1.97733 -3.06904 0.12691 -0.99404 2.20191 0.83891 -2.31797 3.02842 -0.12846 -1.16022 1.96609 3.12263 -0.04383 -0.00377 3.11297 -3.12215 0.03125 0.00464 -3.12515 0.00202 3.13671 -3.11486 0.01983 -0.00373 -3.13893 3.12607 -0.00913 -0.07286 3.07583 -3.13930 0.00938 -3.08297 0.06038 -0.01531 3.12803 3.13504 -0.00107 0.00030 -3.13581 -3.13418 0.00191 0.00105 3.13714 -3.13409 0.00584 0.00050 3.14043 0.01121 -3.13412 -3.13217 0.00569 3.13971 -0.00491 -0.00021 3.13836 3.13772 -0.00084 -0.00015 -3.13871 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 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 -0.00006 -0.00004 -0.00004 0.00001 0.00002 0.00006 -0.00000 -0.00003 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00000 0.00003 0.00001 -0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00015 -0.00003 0.00017 -0.00005 -0.00000 -0.00003 0.00013 -0.00004 -0.00003 -0.00003 0.00004 -0.00008 0.00003 -0.00004 -0.00008 -0.00006 0.00004 0.00012 -0.00005 0.00006 -0.00000 0.00007 -0.00006 -0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00006 0.00005 -0.00005 0.00002 0.00004 0.00003 -0.00003 -0.00000 0.00001 -0.00003 0.00002 0.00004 0.00005 -0.00009 -0.00003 0.00005 -0.00003 -0.00003 0.00003 -0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00005 -0.00038 -0.00029 -0.00037 0.00039 0.00038 -0.00051 0.00011 0.00053 0.00052 0.00065 -0.00023 -0.00024 -0.00011 -0.00014 0.00010 0.00054 0.00078 -0.00015 -0.00014 0.00070 0.00074 -0.00005 -0.00009 0.00010 -0.00015 -0.00003 0.00001 -0.00031 -0.00032 -0.00031 -0.00031 -0.00040 -0.00040 -0.00026 -0.00016 -0.00034 -0.00024 -0.00021 -0.00011 -0.00004 -0.00009 -0.00013 -0.00018 0.00008 0.00032 0.00017 0.00041 -0.00001 0.00001 0.00004 0.00006 -0.00006 -0.00004 -0.00030 -0.00028 -0.00014 -0.00005 -0.00018 -0.00008 0.00007 -0.00000 0.00010 0.00003 0.00007 0.00012 0.00005 0.00010 -0.00003 -0.00008 -0.00006 -0.00011 0.00011 0.00009 0.00002 -0.00001 -0.00004 -0.00001 0.00003 0.00006 0.00002 0.00004 0.00004 0.00007 -0.00000 -0.00003 -0.00003 -0.00006 -0.00003 -0.00005 -0.00004 -0.00003 -0.00004 0.00000 -0.00000 0.00004 0.00004 0.00001 0.00003 0.00002 0.00002 0.00003 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00004 0.00000 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00015 0.00010 -0.00001 -0.00009 0.00005 0.00003 0.00003 0.00004 0.00005 0.00002 -0.00002 -0.00010 0.00001 -0.00002 0.00003 0.00009 -0.00004 -0.00000 -0.00005 0.00007 -0.00005 -0.00002 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00005 0.00005 -0.00000 0.00002 -0.00000 -0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00004 -0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00002 -0.00004 -0.00003 0.00000 0.00003 -0.00009 -0.00004 -0.00004 -0.00007 -0.00003 0.00000 0.00004 0.00006 0.00003 -0.00003 0.00002 -0.00002 -0.00007 -0.00004 -0.00001 0.00000 0.00003 -0.00001 -0.00005 0.00017 0.00017 -0.00004 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00005 -0.00002 0.00002 0.00006 -0.00003 0.00001 0.00013 0.00006 0.00012 0.00005 0.00003 -0.00004 0.00000 0.00003 0.00007 0.00010 -0.00002 -0.00017 -0.00009 -0.00024 -0.00001 -0.00003 -0.00003 -0.00006 0.00004 0.00000 0.00019 0.00015 -0.00005 0.00001 -0.00006 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00000 -0.00005 0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00007 0.00005 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00008 -0.00008 -0.00008 -0.00002 -0.00002 0.00006 -0.00001 0.00001 0.00003 0.00003 0.00001 0.00004 0.00003 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00004 0.00001 0.00000 -0.00000 0.00000 0.00002 0.00001 0.00004 0.00001 0.00004 0.00001 0.00000 0.00003 0.00001 0.00000 0.00003 0.00001 0.00004 0.00001 0.00000 -0.00014 -0.00005 -0.00003 0.00008 -0.00001 0.00002 -0.00000 0.00017 0.00001 -0.00001 -0.00005 -0.00006 -0.00006 0.00001 -0.00002 0.00002 -0.00010 0.00003 0.00007 0.00002 0.00000 -0.00002 0.00006 -0.00005 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00003 -0.00010 0.00007 0.00004 0.00005 -0.00003 -0.00002 0.00003 -0.00003 -0.00000 0.00002 0.00004 -0.00007 -0.00002 0.00007 -0.00005 -0.00002 0.00003 -0.00001 0.00003 0.00004 -0.00007 0.00006 -0.00004 -0.00002 0.00004 -0.00002 -0.00002 0.00004 0.00002 -0.00006 -0.00001 0.00003 -0.00002 -0.00047 -0.00033 -0.00042 0.00032 0.00035 -0.00051 0.00016 0.00059 0.00054 0.00062 -0.00021 -0.00026 -0.00018 -0.00018 0.00009 0.00054 0.00081 -0.00016 -0.00019 0.00087 0.00091 -0.00009 -0.00010 0.00011 -0.00017 -0.00001 -0.00000 -0.00036 -0.00033 -0.00029 -0.00026 -0.00042 -0.00040 -0.00012 -0.00010 -0.00022 -0.00019 -0.00018 -0.00015 -0.00003 -0.00006 -0.00006 -0.00008 0.00005 0.00014 0.00008 0.00017 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00012 -0.00012 -0.00020 -0.00004 -0.00024 -0.00008 0.00007 0.00002 0.00010 0.00005 0.00007 0.00007 0.00007 0.00008 -0.00005 -0.00005 -0.00004 -0.00004 0.00016 0.00013 0.00001 -0.00002 -0.00005 -0.00002 0.00001 0.00003 0.00003 0.00005 0.00006 0.00008 -0.00001 -0.00003 -0.00004 -0.00006 3.31528 3.32262 3.32026 3.49903 3.37931 2.56992 2.75205 2.55394 2.40405 2.66032 2.50104 2.49468 2.57173 2.87190 2.06005 2.05589 2.85181 2.05666 2.06649 2.64318 2.64251 2.62707 2.04744 2.63458 2.05002 2.65131 2.64370 2.63268 2.04547 2.62694 2.04547 2.03970 2.62796 2.62596 2.04725 2.62692 2.04312 2.62891 2.04463 2.03941 1.83557 2.12800 1.90917 2.24596 2.12328 1.78935 1.79440 1.96451 1.91353 1.87247 1.86931 1.94420 1.89920 2.01712 1.90908 1.76850 1.94036 1.93491 1.88304 2.12875 2.11115 2.04195 2.12733 2.08306 2.07270 2.11045 2.09134 2.08114 2.11152 2.08681 2.08480 2.12346 2.09654 2.06074 2.08097 2.10677 2.09543 2.07800 2.10757 2.09759 1.92634 2.14255 2.21429 2.09426 2.07105 2.11786 2.11818 2.06808 2.09693 2.08415 2.08630 2.11271 2.07719 2.09717 2.10882 2.07901 2.10547 2.09870 2.07977 2.09011 2.11330 2.00551 2.12422 2.15344 1.06579 -1.13958 -3.12473 -2.79431 0.40442 3.13198 0.00152 -1.96099 2.24348 0.18376 1.16715 -0.91156 -2.97129 -0.00233 3.14094 -3.13182 0.01145 0.09531 -3.10127 1.48130 -1.73692 -0.00027 3.13670 0.00200 -3.14136 -0.00107 -3.13795 1.10954 -1.97766 -3.06933 0.12665 -0.99446 2.20152 0.83879 -2.31806 3.02820 -0.12866 -1.16039 1.96594 3.12259 -0.04388 -0.00383 3.11288 -3.12209 0.03140 0.00472 -3.12498 0.00200 3.13669 -3.11485 0.01983 -0.00376 -3.13896 3.12595 -0.00925 -0.07306 3.07578 -3.13954 0.00930 -3.08290 0.06040 -0.01521 3.12808 3.13510 -0.00100 0.00037 -3.13573 -3.13423 0.00186 0.00100 3.13710 -3.13393 0.00597 0.00050 3.14041 0.01116 -3.13414 -3.13216 0.00573 3.13974 -0.00485 -0.00016 3.13844 3.13771 -0.00087 -0.00019 -3.13877 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000008 0.001522 0.000467 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.732434e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7544 1.7583 1.757 1.8516 1.7883 1.3599 1.4563 1.3515 1.2722 1.4078 1.3235 1.3201 1.3609 1.5197 1.0901 1.0879 1.5091 1.0883 1.0935 1.3987 1.3983 1.3902 1.0835 1.3942 1.0848 1.403 1.399 1.3931 1.0824 1.3901 1.0824 1.0794 1.3906 1.3896 1.0834 1.3901 1.0812 1.3911 1.082 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 105.1785 121.9282 109.3893 128.6792 121.6556 102.5208 102.812 112.5485 109.6369 107.2855 107.1062 111.3978 108.82 115.572 109.383 101.3268 111.1798 110.8603 107.8862 121.9673 120.96 116.9964 121.8833 119.353 118.758 120.9201 119.8239 119.2409 120.981 119.5672 119.4483 121.6712 120.1189 118.0694 119.2282 120.7105 120.0601 119.0588 120.7568 120.1834 110.3698 122.7566 126.8736 119.9933 118.658 121.3475 121.3637 118.4902 120.1461 119.4116 119.5344 121.0533 119.011 120.1613 120.8276 119.1163 120.6355 120.2478 119.1596 119.7534 121.0868 114.908 121.7075 123.3839 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 61.0925 -65.274 -179.0098 -160.1205 23.1511 179.4783 0.078 -112.3907 128.5111 10.4928 66.8847 -52.2136 -170.2318 -0.1232 179.9576 -179.4712 0.6096 5.47 -177.6785 84.8221 -99.5704 -0.0104 179.7253 0.1081 -179.9769 -0.0607 -179.7914 63.5927 -113.2926 -175.8432 7.2715 -56.9543 126.1604 48.0662 -132.8098 173.5156 -7.3603 -66.4756 112.6485 178.9133 -2.5111 -0.2158 178.3598 -178.8858 1.7906 0.2658 -179.0578 0.1155 179.72 -178.4684 1.1362 -0.2139 -179.8472 179.1104 -0.5229 -4.1747 176.2318 -179.8689 0.5376 -176.641 3.4595 -0.8773 179.2231 179.6244 -0.0613 0.0172 -179.6684 -179.5756 0.1097 0.0599 179.7452 -179.5703 0.3345 0.0285 179.9333 0.6422 -179.5718 -179.4599 0.3261 179.8919 -0.2811 -0.0123 179.8147 179.7781 -0.048 -0.0088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0484686197 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.533715 0.000000 5.366766 11.610079 0.000000 3.831281 7.032988 6.394662 0.000000 5.737699 7.575806 8.826858 3.372861 0.000000 2.986434 7.662389 5.903810 2.648539 3.279599 0.000000 6.653335 7.499271 9.778188 3.833522 1.336795 4.451553 0.000000 7.646316 9.595430 9.834428 4.916254 2.172167 4.862717 2.240130 0.000000 4.431853 6.563606 8.141309 2.855358 1.442245 2.369368 2.433695 3.574542 0.000000 4.903379 6.009369 8.091374 1.818677 3.442144 4.038499 3.293035 5.041971 3.103847 0.000000 3.411774 6.952884 6.673174 1.760932 2.439798 1.264220 3.416242 4.270404 1.509422 2.845874 0.000000 4.638925 4.507911 8.683713 2.815931 4.044647 4.449156 3.929141 5.937571 3.324679 1.502363 3.340342 0.000000 3.822235 3.983047 8.162649 3.215375 5.024644 4.545384 5.154682 7.039232 4.004935 2.533974 3.706435 1.391378 0.000000 5.701335 3.982064 10.014378 4.005792 4.219045 5.345579 3.818742 6.020685 3.682255 2.495223 4.207108 1.391382 2.393794 0.000000 2.698811 8.367907 4.510342 2.910696 4.495945 1.394582 5.586392 5.875119 3.682879 4.610471 2.312311 5.125464 4.987926 6.231620 0.000000 4.328379 2.696997 9.080783 4.553694 5.960068 5.500742 6.064694 8.042766 4.851759 3.803780 4.775773 2.413896 1.384445 2.768872 5.995772 0.000000 6.063707 2.696235 10.787388 5.149141 5.298580 6.185751 4.976117 7.166425 4.591677 3.781767 5.180101 2.418627 2.774964 1.386594 7.073218 2.407843 0.000000 6.452678 8.884883 8.878833 4.137946 1.340560 3.633268 2.187332 1.307778 2.503778 4.538760 3.160993 5.316685 6.252326 5.548806 4.729788 7.234063 6.635577 0.000000 1.723993 8.016926 3.975662 3.467305 5.567327 2.432131 6.580359 7.145435 4.532926 5.032117 3.177603 5.276477 4.767722 6.467240 1.394529 5.616179 7.126596 5.987186 0.000000 3.980733 9.681281 3.981002 3.551782 5.015892 2.417345 6.079580 5.927263 4.552816 5.349556 3.232435 6.139213 6.138045 7.262195 1.391259 7.246857 8.229283 4.922933 2.389903 0.000000 5.459374 1.726616 10.357942 5.362949 6.072490 6.246792 5.983578 8.093476 5.100782 4.282839 5.413840 2.781298 2.394418 2.391011 6.963170 1.386781 1.384858 7.398140 6.748582 8.215045 0.000000 2.687017 9.042944 2.690550 4.435216 6.812429 3.700476 7.796425 8.238951 5.866198 6.049287 4.450761 6.372122 5.762795 7.639843 2.422007 6.592710 8.295254 7.133808 1.384421 2.770295 7.825389 0.000000 4.492330 10.554058 2.698882 4.496373 6.363320 3.689199 7.371613 7.196915 5.879157 6.312096 4.487163 7.103348 6.942954 8.323995 2.418311 8.033464 9.262724 6.258157 2.768362 1.383210 9.125740 2.407740 0.000000 3.972816 10.258447 1.725864 4.864932 7.142335 4.178130 8.132637 8.250878 6.426437 6.612960 4.972629 7.196961 6.771634 8.483195 2.784488 7.737929 9.283699 7.238814 2.388628 2.389549 8.944268 1.384684 1.385531 0.000000 7.686536 8.780552 10.299003 4.694798 2.068590 5.197135 1.311446 1.347870 3.461284 4.339141 4.315131 5.163758 6.403654 5.062219 6.259907 7.360863 6.225460 2.074612 7.398496 6.501464 7.278057 8.543893 7.770369 8.697015 0.000000 4.447110 6.787145 8.312821 3.738315 2.080443 2.418292 3.199352 3.964159 1.089346 4.140372 2.103975 4.166494 4.648704 4.419563 3.808993 5.300254 5.103295 2.779215 4.631933 4.723789 5.502553 5.990395 6.061053 6.588615 4.079017 0.000000 4.575453 5.572489 8.744080 3.080846 2.057077 3.168757 2.506471 4.199894 1.087491 2.743665 2.170795 2.555077 3.321630 2.677225 4.391217 4.028609 3.517744 3.331971 5.007275 5.389932 4.106130 6.348301 6.653550 7.055070 3.749547 1.762822 0.000000 5.707102 6.466140 8.801270 2.421433 2.841774 4.340213 2.370179 4.210636 2.939663 1.089062 3.088806 2.148838 3.420027 2.591957 5.101368 4.558441 3.975328 3.914563 5.744607 5.724287 4.770587 6.819052 6.796365 7.276875 3.357098 4.016552 2.619241 0.000000 5.471862 6.455108 8.159351 2.311528 4.384120 4.849433 4.101528 5.740016 4.165031 1.093177 3.738621 2.142874 2.945059 3.111085 5.189492 4.207726 4.329361 5.373898 5.505526 5.789668 4.760582 6.339443 6.583082 6.824878 4.994966 5.208206 3.834419 1.751439 0.000000 3.162751 4.829599 7.163784 2.868051 5.318050 4.226095 5.609624 7.281323 4.262929 2.754429 3.569840 2.148085 1.082454 3.379193 4.375290 2.132690 3.857193 6.425850 3.980939 5.481750 3.371437 4.836217 6.135167 5.848808 6.789319 4.891413 3.824306 3.787347 3.006005 0.000000 6.479998 4.833526 10.555442 4.287847 3.866005 5.655626 3.163851 5.403181 3.705079 2.683812 4.449968 2.144922 3.377814 1.083758 6.637227 3.852486 2.137452 5.139706 7.067791 7.544841 3.371094 8.265737 8.675589 8.990274 4.308097 4.495869 2.777128 2.325310 3.284094 4.278225 0.000000 4.183248 2.841386 8.925522 5.170586 6.824925 5.920297 7.042391 8.940173 5.618822 4.675700 5.380216 3.393349 2.143773 3.850155 6.242250 1.081297 3.386573 8.054465 5.627786 7.521718 2.144675 6.465095 8.175214 7.701409 8.335414 5.962841 4.889472 5.517372 5.002840 2.457108 4.933727 0.000000 7.037704 2.844018 11.826888 6.080378 5.770982 7.017017 5.310249 7.495634 5.212893 4.641439 6.005541 3.397655 3.856055 2.146785 7.996860 3.387886 1.081109 7.076133 8.114468 9.140326 2.144655 9.317153 10.225746 10.296911 6.482133 5.646331 4.126966 4.644484 5.181931 4.938228 2.464393 4.279485 0.000000 6.236470 9.365605 8.366386 4.422801 2.130454 3.294015 3.214514 2.136892 2.829911 5.171135 3.218769 5.913582 6.675919 6.273144 4.310434 7.644627 7.297146 1.079445 5.625810 4.388100 7.919504 6.718621 5.713082 6.745210 3.133239 2.796127 3.828947 4.712486 6.017088 6.728121 5.992643 8.367573 7.793215 0.000000 4.833069 10.126010 4.837779 3.748852 4.583968 2.630972 5.641413 5.148192 4.418922 5.450267 3.309241 6.382679 6.603123 7.397219 2.134775 7.760161 8.453317 4.239518 3.369106 1.082020 8.607349 3.852278 2.139113 3.372025 5.868613 4.597251 5.366916 5.621833 5.928014 6.069514 7.526880 8.155464 9.296604 3.644582 0.000000 2.826213 9.010035 2.841169 5.153728 7.669222 4.570793 8.613354 9.207663 6.623163 6.620237 5.252679 6.771237 5.964727 8.040987 3.398352 6.635517 8.562646 8.088011 2.141345 3.851154 7.929847 1.080869 3.389453 2.147877 9.439423 6.729881 6.985426 7.481663 6.849620 4.991171 8.767117 6.334925 9.599691 7.705155 4.933128 0.000000 5.573079 11.572423 2.850112 5.249441 6.952679 4.557309 7.923571 7.498009 6.646964 7.045760 5.310435 7.963693 7.892259 9.172834 3.395489 9.030927 10.178283 6.678511 3.849116 2.141885 10.106810 3.387459 1.080757 2.145784 8.167686 6.844962 7.477053 7.447733 7.249085 7.091480 9.448502 9.203535 11.127072 6.097078 2.466990 4.283471 0.000000 8.637032 9.245119 11.175083 5.464541 3.107910 6.229827 2.091693 2.140170 4.448533 4.876598 5.291920 5.706484 7.026542 5.463714 7.250679 7.957009 6.612371 3.115635 8.366794 7.449297 7.771138 9.483758 8.674737 9.610764 1.078567 5.097760 4.591432 3.814938 5.382445 7.471869 4.570305 8.974021 6.757974 4.145251 6.798722 10.367972 9.023519 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2013391 0.1061867 0.0758130 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.155527 0.000000 5.418628 11.340840 0.000000 3.873699 7.082121 6.530370 0.000000 5.774310 7.653257 9.007757 3.363754 0.000000 3.037813 7.588314 5.957830 2.687962 3.369304 0.000000 6.649943 7.542916 10.020977 3.870192 1.359912 4.563185 0.000000 7.755978 9.685008 10.140596 4.879255 2.193446 5.024270 2.262909 0.000000 4.434601 6.641304 8.224405 2.881609 1.456328 2.383946 2.462728 3.611430 0.000000 4.827948 6.056210 8.214930 1.851613 3.441152 4.082638 3.303653 4.999351 3.153005 0.000000 3.439384 6.964271 6.753942 1.788265 2.475459 1.272153 3.484885 4.331208 1.519738 2.891413 0.000000 4.453038 4.547472 8.683122 2.849234 4.078203 4.452149 3.948585 5.944630 3.397787 1.509103 3.374690 0.000000 3.692918 4.018809 8.108540 3.291494 5.151253 4.635914 5.237754 7.125656 4.193339 2.542353 3.836492 1.398702 0.000000 5.395468 4.020249 9.957452 4.000599 4.158772 5.235491 3.757307 5.970267 3.624266 2.510294 4.137021 1.398340 2.407009 0.000000 2.739950 8.217151 4.551774 2.977644 4.613462 1.407764 5.739331 6.084304 3.715753 4.668796 2.340926 5.107417 5.009117 6.123029 0.000000 4.092578 2.727322 8.919869 4.614022 6.083735 5.536917 6.141578 8.143626 5.018205 3.819573 4.867025 2.426363 1.390179 2.785993 5.946614 0.000000 5.687678 2.726481 10.641671 5.151263 5.268245 6.054615 4.935073 7.151630 4.554172 3.802348 5.112753 2.430239 2.789097 1.394158 6.920326 2.423041 0.000000 6.569474 8.985809 9.109668 4.086575 1.351484 3.770140 2.212732 1.320107 2.531303 4.504396 3.199413 5.337552 6.371395 5.493807 4.897233 7.364290 6.618554 0.000000 1.754414 7.753431 4.011910 3.535058 5.653437 2.454431 6.677736 7.320068 4.552549 5.044292 3.205090 5.190223 4.709414 6.286768 1.403001 5.468924 6.885315 6.134721 0.000000 4.027109 9.575175 4.017907 3.655678 5.192567 2.432171 6.331303 6.221775 4.617400 5.484085 3.284310 6.188145 6.189923 7.240697 1.398981 7.227620 8.154877 5.139026 2.402642 0.000000 5.104141 1.758297 10.159248 5.386687 6.121287 6.174526 6.001985 8.142757 5.161301 4.297931 5.411032 2.789190 2.400995 2.399721 6.830031 1.393137 1.390097 7.460585 6.514521 8.136004 0.000000 2.711450 8.736738 2.720239 4.522605 6.920894 3.727905 7.928422 8.448038 5.899707 6.085391 4.491015 6.293872 5.674086 7.481034 2.435629 6.402393 8.059821 7.302629 1.390639 2.785144 7.569157 0.000000 4.537209 10.397147 2.729198 4.612954 6.543987 3.711682 7.633077 7.505643 5.947995 6.452339 4.545353 7.141146 6.957281 8.301164 2.431403 7.965239 9.173189 6.479418 2.782928 1.389594 9.010129 2.421692 0.000000 4.004587 10.008998 1.757046 4.970459 7.288357 4.200968 8.334351 8.514552 6.477125 6.705040 5.021574 7.174974 6.721574 8.394648 2.794736 7.591841 9.118514 7.435335 2.396092 2.397391 8.747208 1.390088 1.391138 0.000000 7.731852 8.838707 10.606558 4.702824 2.093170 5.344576 1.323488 1.360886 3.497531 4.318684 4.389333 5.169105 6.469364 5.011839 6.458522 7.432030 6.199993 2.095580 7.544040 6.809150 7.303682 8.729707 8.094382 8.958506 0.000000 4.509206 6.905920 8.369243 3.774077 2.091955 2.423523 3.212957 4.005961 1.090117 4.201476 2.114845 4.266245 4.895082 4.371004 3.827043 5.534463 5.077183 2.820335 4.663225 4.737854 5.605498 6.025084 6.082456 6.614357 4.106337 0.000000 4.482518 5.652278 8.782133 3.119278 2.060582 3.144294 2.509447 4.223621 1.087920 2.803743 2.167856 2.642866 3.515757 2.618899 4.379633 4.199267 3.481921 3.352434 4.963488 5.428672 4.172557 6.321552 6.693285 7.061144 3.764944 1.771185 0.000000 5.630611 6.514694 8.966314 2.439377 2.816109 4.385814 2.363120 4.148885 2.959532 1.088341 3.120627 2.156079 3.436710 2.599717 5.178409 4.581245 3.992079 3.856949 5.770298 5.895919 4.787479 6.877740 6.979372 7.403785 3.320064 4.038165 2.647939 0.000000 5.402096 6.523286 8.296746 2.328017 4.369085 4.888240 4.107578 5.660952 4.206786 1.093537 3.775334 2.156039 2.905376 3.188371 5.246134 4.198303 4.403928 5.307078 5.522396 5.925503 4.794267 6.383579 6.732180 6.928175 4.954392 5.261920 3.896383 1.763904 0.000000 3.225432 4.866774 7.164130 2.986117 5.494653 4.432101 5.728661 7.402028 4.522331 2.756294 3.792266 2.153511 1.083459 3.391689 4.503010 2.139623 3.872329 6.592502 4.051454 5.604383 3.380556 4.847520 6.209492 5.870563 6.883417 5.224409 4.070399 3.801956 2.911152 0.000000 6.168548 4.872859 10.531332 4.258106 3.708566 5.500537 3.014904 5.276055 3.545463 2.699341 4.323434 2.151571 3.391411 1.084823 6.514386 3.870752 2.146541 4.993746 6.884068 7.524338 3.382055 8.119405 8.669252 8.921495 4.189723 4.325972 2.608256 2.329352 3.391365 4.290508 0.000000 4.017601 2.861305 8.731180 5.251872 6.990369 6.009960 7.147484 9.079922 5.834880 4.694809 5.517939 3.409355 2.154336 3.868365 6.225347 1.082412 3.400331 8.232669 5.512963 7.510297 2.150147 6.277699 8.098143 7.543619 8.434632 6.266713 5.098680 5.544681 4.977731 2.472333 4.953093 0.000000 6.615389 2.863371 11.655295 6.070456 5.697176 6.836195 5.235062 7.453378 5.115827 4.668022 5.897156 3.412954 3.871483 2.158411 7.805380 3.401657 1.082413 7.020846 7.833641 9.035357 2.148716 9.046471 10.109935 10.102302 6.432782 5.538528 4.029240 4.666883 5.280763 4.954657 2.481095 4.290124 0.000000 6.408831 9.485081 8.566866 4.341967 2.137777 3.430117 3.239737 2.148882 2.854874 5.127468 3.236659 5.936258 6.811945 6.216684 4.467078 7.797177 7.283371 1.079360 5.787792 4.550392 7.996163 6.891589 5.880622 6.916145 3.154198 2.853482 3.853696 4.646286 5.932991 6.920316 5.841348 8.578991 7.736822 0.000000 4.878633 10.085163 4.877622 3.845621 4.789775 2.636372 5.945728 5.490593 4.493014 5.615890 3.358599 6.474598 6.696140 7.427179 2.139324 7.792951 8.437216 4.480014 3.381101 1.083356 8.587501 3.868441 2.148651 3.383315 6.236295 4.598831 5.430695 5.834803 6.092016 6.216974 7.556722 8.193491 9.253220 3.797121 0.000000 2.840363 8.631015 2.865063 5.232822 7.757417 4.599427 8.709361 9.391776 6.647504 6.625933 5.288817 6.654624 5.829191 7.841318 3.412501 6.385420 8.276385 8.242161 2.147939 3.866303 7.614048 1.081168 3.403225 2.154444 9.589001 6.768947 6.941059 7.505929 6.864371 4.959493 8.583958 6.079657 9.275965 7.877070 4.949578 0.000000 5.619118 11.443859 2.869600 5.376519 7.162215 4.582858 8.236430 7.853330 6.731358 7.221444 5.377600 8.035392 7.924740 9.195921 3.411988 8.982262 10.132042 6.923183 3.864884 2.152653 10.022760 3.399913 1.081968 2.149965 8.551986 6.867466 7.541544 7.677324 7.436714 7.166505 9.497078 9.134828 11.060170 6.265367 2.485019 4.294896 0.000000 8.663607 9.287077 11.518031 5.486271 3.133629 6.380793 2.101835 2.152433 4.485294 4.859934 5.371961 5.703861 7.065076 5.423059 7.461024 8.000603 6.589259 3.136884 8.515790 7.788128 7.782363 9.680757 9.038229 9.900673 1.079207 5.121227 4.606374 3.791268 5.349169 7.529041 4.485258 9.036880 6.721474 4.166679 7.206520 10.521848 9.462350 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1906229 0.1093187 0.0756156 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= 658 657 657 657 658 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2655.7324279344 38 38 38 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 -0.0471827613 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2682.0223351384 38 38 38 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 -0.0501431709 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2691.6582178871 38 38 38 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 -0.0497476299 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2659.9561076665 38 38 38 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 -0.0475322630 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2681.9031217466 38 38 38 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 -0.0493176432 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2664.3509497749 38 38 38 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 -0.0477515150 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2661.9495785983 38 38 38 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 -0.0476228325 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2668.0332328832 38 38 38 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 -0.0479187785 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2669.8395157118 38 38 38 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 -0.0480934885 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2671.9031091149 38 38 38 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 -0.0482740789 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2673.6439971595 38 38 38 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 -0.0484082963 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2674.6140337834 38 38 38 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 -0.0484563738 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2674.5253856364 38 38 38 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 -0.0484549507 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2674.7111462467 38 38 38 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 -0.0484708179 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2674.8403405325 38 38 38 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 -0.0484831066 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2675.1058125240 38 38 38 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 -0.0485164708 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2675.5027165907 38 38 38 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 -0.0485701838 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2675.6543188843 38 38 38 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 -0.0485885362 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2675.6574339010 38 38 38 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 -0.0485873413 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= 660 RedAO= T EigKep= 1.08D-06 NBF= 660 NBsUse= 659 1.00D-06 EigRej= 7.80D-07 NBFU= 659 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= 655 655 655 655 655 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.16450254086 -2653.34725967325 -0.182757132390 -2653.69495476371 -0.347695090457 -2653.72699898442 -0.032044220707 -2653.76843632404 -0.041437339621 -2653.76997578430 -0.001539460261 -2653.77027808783 -0.000302303528 -2653.77029571183 -0.000017624005 -2653.77029727781 -0.000001565977 -2653.77029774576 -0.000000467950 -2653.77029777645 -0.000000030691 -2653.77029777957 -0.000000003119 -2653.77029777973 -0.000000000166 -2653.77029777982 -0.000000000084 -2653.77029778002 -0.000000000200 -2653.77029777986 0.000000000155 -2653.77029777949 0.000000000377 -2653.77029778 17 2.647040607049e+03 -1.164374844227e+04 3.651628351346e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. -3.64655578e-01 1.12207677e-01 3.77136394e-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 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013830585 0.000834575 -0.005839887 0.012346528 0.000848719 -0.007767586 -0.006318607 0.013018867 0.001891481 -0.005661846 0.007301190 0.008115996 0.000217294 0.006573777 -0.009288694 -0.005138037 -0.003209889 -0.009681551 0.018122659 0.000145184 0.007869871 -0.012118418 -0.008937696 0.004746301 0.006281233 0.001702862 -0.006808915 0.003099333 -0.004039205 0.005606973 0.003865577 -0.004946567 0.000963416 -0.000507974 -0.000206723 0.001562461 -0.002113460 0.004387704 0.000216372 -0.001062771 -0.004920182 0.002152966 -0.002137852 0.001677518 0.000973130 0.000206259 0.005416681 -0.001850063 0.002316284 -0.004840749 0.000347087 -0.011705638 0.005550866 -0.011152943 -0.005436866 0.001565986 0.000580443 -0.004393628 -0.003501631 0.000837688 -0.005428030 -0.000526086 0.003110914 0.002705711 0.004677697 -0.000992014 -0.004686788 -0.001152436 0.002453322 0.002879447 -0.005829946 -0.001016381 0.001378408 -0.011901879 0.012812468 -0.000672688 -0.000293803 -0.000605294 -0.000033345 -0.000090547 0.000955496 -0.000529351 -0.000357286 -0.000943880 -0.000247423 0.001106751 0.000633781 -0.000342237 0.000522724 0.000073808 -0.000246264 -0.000585118 0.000392369 0.000670711 0.000650508 -0.000647667 0.000993809 -0.000595715 -0.000422060 0.000365161 0.000487226 -0.000178579 -0.000036634 -0.001151254 0.000277867 0.000237735 0.000357849 -0.000172863 -0.000959396 0.000626282 0.000320829 0.000260519 -0.000366254 0.000473336 0.018122659 0.004987360 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.77464300433 -2653.77465870359 -0.000015699256 -2653.77465870559 -0.000000002001 -2653.77465889666 -0.000000191070 -2653.77465891431 -0.000000017648 -2653.77465891615 -0.000000001844 -2653.77465891679 -0.000000000641 -2653.77465891683 -0.000000000033 -2653.77465891678 0.000000000051 -2653.77465891672 0.000000000055 -2653.77465891670 0.000000000025 -2653.77465892 11 2.646277191008e+03 -1.161178396131e+04 3.636123264823e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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) PT190752.300S Thu Jul 22 08:06:48 2021 -2.82068517e-01 2.18349712e-01 3.44145425e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7746589 3.889E-9 1.234E-5 -1.8390677,-2.0452226,3.8842903,-2.2648332,3.9224221,2.758042 C01 [X(C17H13Cl3N4S1)] 0.1283419 -0.237142 0.4158934 -0.000014718 -0.000000018 0.000004156 -0.000013425 -0.000001729 0.000008650 0.000005566 -0.000013630 -0.000001098 -0.000007609 -0.000001073 0.000006671 0.000026783 -0.000008163 -0.000047336 0.000005174 0.000007615 -0.000028181 0.000005877 0.000007132 0.000011851 -0.000016333 -0.000015102 0.000008147 -0.000026924 -0.000004215 0.000021730 -0.000012995 -0.000002651 0.000002095 0.000028815 0.000002613 0.000017026 -0.000003945 0.000003619 -0.000001751 -0.000000197 0.000003426 -0.000000655 0.000004553 -0.000010271 -0.000005379 -0.000026463 -0.000003450 0.000010929 -0.000009299 -0.000001627 0.000007686 -0.000015005 -0.000004009 0.000009239 -0.000006081 0.000022691 0.000011105 0.000039232 0.000006826 -0.000019734 0.000000250 -0.000002740 0.000004730 0.000037505 0.000008492 -0.000024428 -0.000008056 -0.000013649 0.000003851 0.000003221 -0.000011953 -0.000000571 -0.000013489 0.000041552 0.000003013 0.000002608 -0.000013745 0.000010796 -0.000001764 0.000001925 -0.000002707 0.000011966 0.000007970 0.000000558 0.000003597 -0.000001182 -0.000007615 0.000001149 0.000001247 0.000002567 0.000002300 -0.000000217 -0.000000479 -0.000001780 -0.000000390 -0.000000737 -0.000000169 0.000002464 -0.000002118 0.000001547 -0.000002125 -0.000001098 0.000000342 -0.000007429 -0.000003427 -0.000001203 0.000000624 0.000001517 0.000002083 0.000002560 -0.000000499 -0.000002202 0.000000272 0.000002088 -0.000000913 -0.000001659 -0.000000594 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ01 PAULAPLA Optimization imibenconazole_cis CONF148 gas EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imibenconazole_cis CONF148 gas 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 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF148/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 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7544 1.7583 1.757 1.8516 1.7883 1.3599 1.4563 1.3515 1.2722 1.4078 1.3235 1.3201 1.3609 1.5197 1.0901 1.0879 1.5091 1.0883 1.0935 1.3987 1.3983 1.3902 1.0835 1.3942 1.0848 1.403 1.399 1.3931 1.0824 1.3901 1.0824 1.0794 1.3906 1.3896 1.0834 1.3901 1.0812 1.3911 1.082 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 105.1785 121.9282 109.3893 128.6792 121.6556 102.5208 102.812 112.5485 109.6369 107.2855 107.1062 111.3978 108.82 115.572 109.383 101.3268 111.1798 110.8603 107.8862 121.9673 120.96 116.9964 121.8833 119.353 118.758 120.9201 119.8239 119.2409 120.981 119.5672 119.4483 121.6712 120.1189 118.0694 119.2282 120.7105 120.0601 119.0588 120.7568 120.1834 110.3698 122.7566 126.8736 119.9933 118.658 121.3475 121.3637 118.4902 120.1461 119.4116 119.5344 121.0533 119.011 120.1613 120.8276 119.1163 120.6355 120.2478 119.1596 119.7534 121.0868 114.908 121.7075 123.3839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 61.0925 -65.274 -179.0098 -160.1205 23.1511 179.4783 0.078 -112.3907 128.5111 10.4928 66.8847 -52.2136 -170.2318 -0.1232 179.9576 -179.4712 0.6096 5.47 -177.6785 84.8221 -99.5704 -0.0104 179.7253 0.1081 -179.9769 -0.0607 -179.7914 63.5927 -113.2926 -175.8432 7.2715 -56.9543 126.1604 48.0662 -132.8098 173.5156 -7.3603 -66.4756 112.6485 178.9133 -2.5111 -0.2158 178.3598 -178.8858 1.7906 0.2658 -179.0578 0.1155 179.72 -178.4684 1.1362 -0.2139 -179.8472 179.1104 -0.5229 -4.1747 176.2318 -179.8689 0.5376 -176.641 3.4595 -0.8773 179.2231 179.6244 -0.0613 0.0172 -179.6684 -179.5756 0.1097 0.0599 179.7452 -179.5703 0.3345 0.0285 179.9333 0.6422 -179.5718 -179.4599 0.3261 179.8919 -0.2811 -0.0123 179.8147 179.7781 -0.048 -0.0088 -179.8348 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00078 0.00236 0.00450 0.00676 0.01087 0.01195 0.01572 0.01693 0.01724 0.01733 0.01758 0.01846 0.01986 0.02150 0.02227 0.02319 0.02425 0.02491 0.02501 0.02579 0.02656 0.02805 0.02874 0.02942 0.02969 0.02995 0.03676 0.03984 0.04997 0.05143 0.05766 0.05819 0.06595 0.06686 0.07241 0.08701 0.09244 0.10814 0.11214 0.11329 0.11538 0.11581 0.11627 0.12004 0.12127 0.12284 0.12668 0.12849 0.14833 0.15704 0.15999 0.16026 0.17075 0.17219 0.17854 0.18093 0.18748 0.19117 0.19261 0.19415 0.19475 0.20640 0.21571 0.22386 0.22896 0.23388 0.24789 0.25265 0.25497 0.25727 0.25759 0.26004 0.29262 0.31212 0.31878 0.32413 0.33270 0.33969 0.34388 0.34623 0.35199 0.35464 0.35730 0.35944 0.36059 0.36177 0.36194 0.36444 0.36789 0.37040 0.37536 0.37926 0.41078 0.41167 0.41923 0.42113 0.44687 0.46129 0.46211 0.46254 0.46465 0.47348 0.50510 0.50782 0.50869 0.59817 0.67463 0.73609 Angle between quadratic step and forces= 73.66 degrees. 1 2 0.00069603 0.00000023 0.00000011 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.31536 3.32270 3.32034 3.49904 3.37933 2.56986 2.75206 2.55393 2.40402 2.66029 2.50103 2.49464 2.57170 2.87189 2.06002 2.05587 2.85179 2.05667 2.06649 2.64316 2.64248 2.62706 2.04744 2.63458 2.05002 2.65129 2.64369 2.63265 2.04546 2.62690 2.04546 2.03970 2.62793 2.62595 2.04725 2.62689 2.04311 2.62887 2.04462 2.03941 1.83571 2.12805 1.90920 2.24588 2.12329 1.78932 1.79441 1.96434 1.91353 1.87248 1.86936 1.94426 1.89927 2.01711 1.90909 1.76849 1.94045 1.93488 1.88297 2.12873 2.11115 2.04197 2.12727 2.08310 2.07272 2.11045 2.09132 2.08115 2.11152 2.08684 2.08477 2.12356 2.09647 2.06070 2.08092 2.10680 2.09544 2.07797 2.10760 2.09760 1.92632 2.14251 2.21436 2.09428 2.07097 2.11791 2.11820 2.06804 2.09694 2.08412 2.08627 2.11278 2.07713 2.09721 2.10884 2.07897 2.10549 2.09872 2.07973 2.09009 2.11336 2.00552 2.12420 2.15345 1.06627 -1.13925 -3.12431 -2.79463 0.40406 3.13249 0.00136 -1.96159 2.24294 0.18313 1.16736 -0.91130 -2.97111 -0.00215 3.14085 -3.13236 0.01064 0.09547 -3.10107 1.48042 -1.73783 -0.00018 3.13680 0.00189 -3.14119 -0.00106 -3.13795 1.10990 -1.97733 -3.06904 0.12691 -0.99404 2.20191 0.83891 -2.31797 3.02842 -0.12846 -1.16022 1.96609 3.12263 -0.04383 -0.00377 3.11297 -3.12215 0.03125 0.00464 -3.12515 0.00202 3.13671 -3.11486 0.01983 -0.00373 -3.13893 3.12607 -0.00913 -0.07286 3.07583 -3.13930 0.00938 -3.08297 0.06038 -0.01531 3.12803 3.13504 -0.00107 0.00030 -3.13581 -3.13418 0.00191 0.00105 3.13714 -3.13409 0.00584 0.00050 3.14043 0.01121 -3.13412 -3.13217 0.00569 3.13971 -0.00491 -0.00021 3.13836 3.13772 -0.00084 -0.00015 -3.13871 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00006 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00010 -0.00009 -0.00001 -0.00000 0.00004 -0.00004 0.00003 0.00003 0.00004 0.00002 0.00002 0.00002 0.00004 0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00000 0.00003 0.00001 -0.00000 -0.00002 0.00000 0.00003 -0.00002 0.00002 0.00001 0.00005 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00003 0.00001 0.00003 0.00001 0.00000 -0.00018 0.00005 -0.00004 -0.00002 -0.00005 0.00002 -0.00002 0.00020 -0.00002 0.00005 -0.00009 -0.00011 -0.00004 -0.00002 -0.00001 0.00007 -0.00009 0.00002 0.00005 0.00003 0.00003 -0.00006 0.00005 -0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00015 0.00012 0.00004 0.00004 -0.00003 -0.00002 0.00004 -0.00002 -0.00002 0.00003 0.00002 -0.00005 -0.00004 0.00009 -0.00005 -0.00002 0.00004 -0.00002 0.00004 0.00003 -0.00007 0.00006 -0.00003 -0.00003 0.00004 -0.00002 -0.00002 0.00003 0.00003 -0.00006 0.00000 0.00001 -0.00001 -0.00036 -0.00021 -0.00030 0.00063 0.00057 -0.00059 0.00017 0.00072 0.00071 0.00074 -0.00020 -0.00021 -0.00018 -0.00019 0.00010 0.00064 0.00093 -0.00022 -0.00016 0.00133 0.00137 -0.00011 -0.00011 0.00012 -0.00019 -0.00000 0.00001 -0.00047 -0.00053 -0.00043 -0.00049 -0.00059 -0.00065 0.00006 0.00010 -0.00005 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00000 -0.00000 0.00004 0.00003 -0.00000 -0.00003 -0.00002 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 -0.00023 -0.00006 -0.00027 -0.00011 0.00011 0.00007 0.00014 0.00010 0.00001 0.00003 0.00004 0.00006 -0.00000 -0.00002 -0.00000 -0.00002 0.00016 0.00015 -0.00000 -0.00002 -0.00006 -0.00003 -0.00002 0.00001 0.00005 0.00008 0.00007 0.00010 -0.00002 -0.00005 -0.00005 -0.00008 -0.00010 -0.00010 -0.00009 -0.00001 -0.00000 0.00004 -0.00004 0.00003 0.00003 0.00004 0.00002 0.00002 0.00002 0.00004 0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00000 0.00003 0.00001 -0.00000 -0.00002 0.00000 0.00003 -0.00002 0.00002 0.00001 0.00005 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00003 0.00001 0.00003 0.00001 0.00000 -0.00018 0.00005 -0.00004 -0.00002 -0.00005 0.00002 -0.00002 0.00020 -0.00002 0.00005 -0.00009 -0.00011 -0.00004 -0.00002 -0.00001 0.00007 -0.00009 0.00002 0.00005 0.00003 0.00003 -0.00006 0.00005 -0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00015 0.00012 0.00004 0.00004 -0.00003 -0.00002 0.00004 -0.00002 -0.00002 0.00003 0.00002 -0.00005 -0.00004 0.00009 -0.00005 -0.00002 0.00004 -0.00002 0.00004 0.00003 -0.00007 0.00006 -0.00003 -0.00003 0.00004 -0.00002 -0.00002 0.00003 0.00003 -0.00006 0.00000 0.00001 -0.00001 -0.00036 -0.00021 -0.00030 0.00063 0.00057 -0.00059 0.00017 0.00072 0.00071 0.00074 -0.00020 -0.00021 -0.00018 -0.00019 0.00010 0.00064 0.00093 -0.00022 -0.00016 0.00133 0.00137 -0.00011 -0.00011 0.00012 -0.00019 -0.00000 0.00001 -0.00047 -0.00053 -0.00043 -0.00049 -0.00059 -0.00065 0.00006 0.00010 -0.00005 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00000 -0.00000 0.00004 0.00003 -0.00000 -0.00003 -0.00002 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 -0.00023 -0.00006 -0.00027 -0.00011 0.00011 0.00007 0.00014 0.00010 0.00001 0.00003 0.00004 0.00006 -0.00000 -0.00002 -0.00000 -0.00002 0.00016 0.00015 -0.00000 -0.00002 -0.00006 -0.00003 -0.00002 0.00001 0.00005 0.00008 0.00007 0.00010 -0.00002 -0.00005 -0.00005 -0.00008 3.31526 3.32260 3.32024 3.49903 3.37933 2.56991 2.75202 2.55396 2.40405 2.66032 2.50105 2.49466 2.57173 2.87193 2.06003 2.05591 2.85182 2.05666 2.06649 2.64316 2.64251 2.62706 2.04744 2.63456 2.05002 2.65131 2.64367 2.63267 2.04547 2.62695 2.04547 2.03969 2.62794 2.62596 2.04725 2.62691 2.04313 2.62890 2.04463 2.03941 1.83553 2.12810 1.90917 2.24585 2.12324 1.78934 1.79439 1.96454 1.91350 1.87253 1.86927 1.94415 1.89923 2.01709 1.90908 1.76855 1.94037 1.93490 1.88302 2.12876 2.11118 2.04191 2.12732 2.08307 2.07270 2.11046 2.09134 2.08113 2.11152 2.08683 2.08477 2.12341 2.09659 2.06074 2.08097 2.10677 2.09543 2.07801 2.10759 2.09757 1.92635 2.14252 2.21431 2.09424 2.07106 2.11786 2.11818 2.06808 2.09693 2.08416 2.08630 2.11271 2.07719 2.09718 2.10881 2.07901 2.10547 2.09870 2.07976 2.09012 2.11330 2.00553 2.12420 2.15345 1.06591 -1.13946 -3.12461 -2.79400 0.40463 3.13190 0.00153 -1.96087 2.24365 0.18388 1.16716 -0.91151 -2.97129 -0.00234 3.14095 -3.13173 0.01157 0.09525 -3.10123 1.48176 -1.73646 -0.00029 3.13668 0.00200 -3.14138 -0.00106 -3.13795 1.10943 -1.97786 -3.06948 0.12642 -0.99463 2.20126 0.83897 -2.31787 3.02837 -0.12847 -1.16024 1.96610 3.12263 -0.04381 -0.00380 3.11295 -3.12214 0.03125 0.00468 -3.12512 0.00202 3.13668 -3.11488 0.01978 -0.00375 -3.13894 3.12606 -0.00913 -0.07309 3.07576 -3.13958 0.00928 -3.08286 0.06045 -0.01517 3.12813 3.13505 -0.00104 0.00034 -3.13575 -3.13419 0.00189 0.00105 3.13713 -3.13393 0.00599 0.00050 3.14041 0.01114 -3.13415 -3.13219 0.00570 3.13975 -0.00483 -0.00015 3.13845 3.13770 -0.00088 -0.00020 -3.13879 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000008 0.002778 0.000696 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.204504e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2675.6574339010 38 38 38 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 -0.0485873413 0.000000 6.155527 0.000000 5.418628 11.340840 0.000000 3.873699 7.082121 6.530370 0.000000 5.774310 7.653257 9.007757 3.363754 0.000000 3.037813 7.588314 5.957830 2.687962 3.369304 0.000000 6.649943 7.542916 10.020977 3.870192 1.359912 4.563185 0.000000 7.755978 9.685008 10.140596 4.879255 2.193446 5.024270 2.262909 0.000000 4.434601 6.641304 8.224405 2.881609 1.456328 2.383946 2.462728 3.611430 0.000000 4.827948 6.056210 8.214930 1.851613 3.441152 4.082638 3.303653 4.999351 3.153005 0.000000 3.439384 6.964271 6.753942 1.788265 2.475459 1.272153 3.484885 4.331208 1.519738 2.891413 0.000000 4.453038 4.547472 8.683122 2.849234 4.078203 4.452149 3.948585 5.944630 3.397787 1.509103 3.374690 0.000000 3.692918 4.018809 8.108540 3.291494 5.151253 4.635914 5.237754 7.125656 4.193339 2.542353 3.836492 1.398702 0.000000 5.395468 4.020249 9.957452 4.000599 4.158772 5.235491 3.757307 5.970267 3.624266 2.510294 4.137021 1.398340 2.407009 0.000000 2.739950 8.217151 4.551774 2.977644 4.613462 1.407764 5.739331 6.084304 3.715753 4.668796 2.340926 5.107417 5.009117 6.123029 0.000000 4.092578 2.727322 8.919869 4.614022 6.083735 5.536917 6.141578 8.143626 5.018205 3.819573 4.867025 2.426363 1.390179 2.785993 5.946614 0.000000 5.687678 2.726481 10.641671 5.151263 5.268245 6.054615 4.935073 7.151630 4.554172 3.802348 5.112753 2.430239 2.789097 1.394158 6.920326 2.423041 0.000000 6.569474 8.985809 9.109668 4.086575 1.351484 3.770140 2.212732 1.320107 2.531303 4.504396 3.199413 5.337552 6.371395 5.493807 4.897233 7.364290 6.618554 0.000000 1.754414 7.753431 4.011910 3.535058 5.653437 2.454431 6.677736 7.320068 4.552549 5.044292 3.205090 5.190223 4.709414 6.286768 1.403001 5.468924 6.885315 6.134721 0.000000 4.027109 9.575175 4.017907 3.655678 5.192567 2.432171 6.331303 6.221775 4.617400 5.484085 3.284310 6.188145 6.189923 7.240697 1.398981 7.227620 8.154877 5.139026 2.402642 0.000000 5.104141 1.758297 10.159248 5.386687 6.121287 6.174526 6.001985 8.142757 5.161301 4.297931 5.411032 2.789190 2.400995 2.399721 6.830031 1.393137 1.390097 7.460585 6.514521 8.136004 0.000000 2.711450 8.736738 2.720239 4.522605 6.920894 3.727905 7.928422 8.448038 5.899707 6.085391 4.491015 6.293872 5.674086 7.481034 2.435629 6.402393 8.059821 7.302629 1.390639 2.785144 7.569157 0.000000 4.537209 10.397147 2.729198 4.612954 6.543987 3.711682 7.633077 7.505643 5.947995 6.452339 4.545353 7.141146 6.957281 8.301164 2.431403 7.965239 9.173189 6.479418 2.782928 1.389594 9.010129 2.421692 0.000000 4.004587 10.008998 1.757046 4.970459 7.288357 4.200968 8.334351 8.514552 6.477125 6.705040 5.021574 7.174974 6.721574 8.394648 2.794736 7.591841 9.118514 7.435335 2.396092 2.397391 8.747208 1.390088 1.391138 0.000000 7.731852 8.838707 10.606558 4.702824 2.093170 5.344576 1.323488 1.360886 3.497531 4.318684 4.389333 5.169105 6.469364 5.011839 6.458522 7.432030 6.199993 2.095580 7.544040 6.809150 7.303682 8.729707 8.094382 8.958506 0.000000 4.509206 6.905920 8.369243 3.774077 2.091955 2.423523 3.212957 4.005961 1.090117 4.201476 2.114845 4.266245 4.895082 4.371004 3.827043 5.534463 5.077183 2.820335 4.663225 4.737854 5.605498 6.025084 6.082456 6.614357 4.106337 0.000000 4.482518 5.652278 8.782133 3.119278 2.060582 3.144294 2.509447 4.223621 1.087920 2.803743 2.167856 2.642866 3.515757 2.618899 4.379633 4.199267 3.481921 3.352434 4.963488 5.428672 4.172557 6.321552 6.693285 7.061144 3.764944 1.771185 0.000000 5.630611 6.514694 8.966314 2.439377 2.816109 4.385814 2.363120 4.148885 2.959532 1.088341 3.120627 2.156079 3.436710 2.599717 5.178409 4.581245 3.992079 3.856949 5.770298 5.895919 4.787479 6.877740 6.979372 7.403785 3.320064 4.038165 2.647939 0.000000 5.402096 6.523286 8.296746 2.328017 4.369085 4.888240 4.107578 5.660952 4.206786 1.093537 3.775334 2.156039 2.905376 3.188371 5.246134 4.198303 4.403928 5.307078 5.522396 5.925503 4.794267 6.383579 6.732180 6.928175 4.954392 5.261920 3.896383 1.763904 0.000000 3.225432 4.866774 7.164130 2.986117 5.494653 4.432101 5.728661 7.402028 4.522331 2.756294 3.792266 2.153511 1.083459 3.391689 4.503010 2.139623 3.872329 6.592502 4.051454 5.604383 3.380556 4.847520 6.209492 5.870563 6.883417 5.224409 4.070399 3.801956 2.911152 0.000000 6.168548 4.872859 10.531332 4.258106 3.708566 5.500537 3.014904 5.276055 3.545463 2.699341 4.323434 2.151571 3.391411 1.084823 6.514386 3.870752 2.146541 4.993746 6.884068 7.524338 3.382055 8.119405 8.669252 8.921495 4.189723 4.325972 2.608256 2.329352 3.391365 4.290508 0.000000 4.017601 2.861305 8.731180 5.251872 6.990369 6.009960 7.147484 9.079922 5.834880 4.694809 5.517939 3.409355 2.154336 3.868365 6.225347 1.082412 3.400331 8.232669 5.512963 7.510297 2.150147 6.277699 8.098143 7.543619 8.434632 6.266713 5.098680 5.544681 4.977731 2.472333 4.953093 0.000000 6.615389 2.863371 11.655295 6.070456 5.697176 6.836195 5.235062 7.453378 5.115827 4.668022 5.897156 3.412954 3.871483 2.158411 7.805380 3.401657 1.082413 7.020846 7.833641 9.035357 2.148716 9.046471 10.109935 10.102302 6.432782 5.538528 4.029240 4.666883 5.280763 4.954657 2.481095 4.290124 0.000000 6.408831 9.485081 8.566866 4.341967 2.137777 3.430117 3.239737 2.148882 2.854874 5.127468 3.236659 5.936258 6.811945 6.216684 4.467078 7.797177 7.283371 1.079360 5.787792 4.550392 7.996163 6.891589 5.880622 6.916145 3.154198 2.853482 3.853696 4.646286 5.932991 6.920316 5.841348 8.578991 7.736822 0.000000 4.878633 10.085163 4.877622 3.845621 4.789775 2.636372 5.945728 5.490593 4.493014 5.615890 3.358599 6.474598 6.696140 7.427179 2.139324 7.792951 8.437216 4.480014 3.381101 1.083356 8.587501 3.868441 2.148651 3.383315 6.236295 4.598831 5.430695 5.834803 6.092016 6.216974 7.556722 8.193491 9.253220 3.797121 0.000000 2.840363 8.631015 2.865063 5.232822 7.757417 4.599427 8.709361 9.391776 6.647504 6.625933 5.288817 6.654624 5.829191 7.841318 3.412501 6.385420 8.276385 8.242161 2.147939 3.866303 7.614048 1.081168 3.403225 2.154444 9.589001 6.768947 6.941059 7.505929 6.864371 4.959493 8.583958 6.079657 9.275965 7.877070 4.949578 0.000000 5.619118 11.443859 2.869600 5.376519 7.162215 4.582858 8.236430 7.853330 6.731358 7.221444 5.377600 8.035392 7.924740 9.195921 3.411988 8.982262 10.132042 6.923183 3.864884 2.152653 10.022760 3.399913 1.081968 2.149965 8.551986 6.867466 7.541544 7.677324 7.436714 7.166505 9.497078 9.134828 11.060170 6.265367 2.485019 4.294896 0.000000 8.663607 9.287077 11.518031 5.486271 3.133629 6.380793 2.101835 2.152433 4.485294 4.859934 5.371961 5.703861 7.065076 5.423059 7.461024 8.000603 6.589259 3.136884 8.515790 7.788128 7.782363 9.680757 9.038229 9.900673 1.079207 5.121227 4.606374 3.791268 5.349169 7.529041 4.485258 9.036880 6.721474 4.166679 7.206520 10.521848 9.462350 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1906229 0.1093187 0.0756156 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= 660 RedAO= T EigKep= 1.08D-06 NBF= 660 NBsUse= 659 1.00D-06 EigRej= 7.80D-07 NBFU= 659 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= 655 655 655 655 655 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77465891689 -2653.77465891687 0.000000000027 -2653.77465892 2 2.646277190945e+03 -1.161178396195e+04 3.636123265527e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11731 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 750000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.16% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.82D-14 1.00D-09 XBig12= 3.69D+02 5.85D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.82D-14 1.00D-09 XBig12= 1.00D+02 1.73D+00. 114 vectors produced by pass 2 Test12= 5.82D-14 1.00D-09 XBig12= 1.05D+00 8.22D-02. 114 vectors produced by pass 3 Test12= 5.82D-14 1.00D-09 XBig12= 6.71D-03 7.19D-03. 114 vectors produced by pass 4 Test12= 5.82D-14 1.00D-09 XBig12= 2.28D-05 4.04D-04. 114 vectors produced by pass 5 Test12= 5.82D-14 1.00D-09 XBig12= 4.62D-08 1.44D-05. 68 vectors produced by pass 6 Test12= 5.82D-14 1.00D-09 XBig12= 7.35D-11 5.92D-07. 7 vectors produced by pass 7 Test12= 5.82D-14 1.00D-09 XBig12= 9.32D-14 2.74D-08. 3 vectors produced by pass 8 Test12= 5.82D-14 1.00D-09 XBig12= 1.17D-16 1.35D-09. 1 vectors produced by pass 9 Test12= 5.82D-14 1.00D-09 XBig12= 7.67D-17 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 763 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.125 1.837 307.306 15.326 12.705 192.054 504.628 5.927 475.539 29.681 23.482 342.322 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT98697.600S Thu Jul 22 09:50:00 2021 -2.82068547e-01 2.18349651e-01 3.44145340e-01 3.61125145e+02 1.83731446e+00 3.07305591e+02 1.53257474e+01 1.27050057e+01 1.92054091e+02 -2.1306 -1.1786 -0.0017 -0.0002 0.0010 2.3486 12.1865 16.9736 25.3085 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1728 16.9675 25.3082 28.9675 37.8679 45.7607 53.2872 73.3201 92.1680 110.8966 125.5466 147.3164 173.9824 194.4666 206.8700 239.9899 245.8399 263.1707 304.6695 317.9584 336.3537 366.2113 377.9034 398.6069 407.4263 419.8558 437.4619 446.2073 490.4278 507.2756 531.1143 589.6766 594.0168 624.2653 636.4091 650.4417 653.4843 676.1173 690.8611 695.0903 714.8632 734.4051 755.7790 780.9392 823.3531 832.9937 834.6848 842.9628 854.8565 867.5362 883.8562 900.7316 907.1813 959.7759 969.2816 972.6388 976.9369 988.6383 1032.6894 1033.6079 1070.8685 1101.8707 1102.5781 1115.7443 1141.3407 1160.8503 1167.5465 1190.3441 1205.0704 1217.5157 1219.4269 1222.4077 1247.8657 1282.5639 1286.6212 1293.7640 1307.1526 1322.1377 1333.4625 1348.2925 1367.2064 1389.3481 1410.9390 1436.4721 1447.9974 1477.9710 1492.5893 1493.8163 1522.9640 1540.3510 1587.5875 1610.2832 1619.5154 1634.9689 1681.3504 3050.7896 3087.4850 3124.2266 3149.5490 3168.8444 3181.4472 3184.0220 3199.2614 3201.1057 3206.1049 3212.9698 3245.9049 3249.8116 10.7319 6.9067 14.8248 7.8911 9.8109 7.2195 4.5261 7.5366 7.9000 7.0518 7.8893 10.6284 6.4379 15.2112 7.5937 8.4119 5.8871 5.3311 6.2090 9.4575 6.2581 3.2865 2.7890 9.7400 5.5712 3.1090 4.1775 4.0548 5.9677 3.6646 6.7003 5.2424 4.5876 6.3888 5.9368 5.6763 4.9758 5.4486 3.4342 5.3016 4.9874 3.9835 4.1082 5.4632 3.4803 1.7286 1.6533 1.2666 4.3685 1.4468 1.4091 1.4056 1.7462 1.3513 2.4251 2.0692 2.4564 1.3544 4.2827 4.4166 3.5487 2.9062 3.1187 2.8681 1.4015 1.9665 1.3696 1.3551 1.7276 1.1434 2.6816 1.6437 2.9059 1.4752 1.6356 10.7997 3.1347 2.3214 2.0639 1.5532 1.6517 3.6433 3.2024 2.2896 3.0931 1.1438 1.2286 2.4107 2.2420 3.9223 7.5697 6.4378 6.3344 5.4129 11.3554 1.0657 1.0619 1.0999 1.1035 1.0902 1.0889 1.0891 1.0937 1.0949 1.0947 1.0927 1.0959 1.1015 0.0009 0.0012 0.0056 0.0039 0.0083 0.0089 0.0076 0.0239 0.0395 0.0511 0.0733 0.1359 0.1148 0.3389 0.1915 0.2854 0.2096 0.2175 0.3396 0.5633 0.4171 0.2597 0.2347 0.9118 0.5449 0.3229 0.4710 0.4757 0.8457 0.5556 1.1136 1.0740 0.9538 1.4669 1.4167 1.4149 1.2519 1.4675 0.9657 1.5092 1.5016 1.2659 1.3826 1.9630 1.3901 0.7067 0.6786 0.5303 1.8809 0.6415 0.6485 0.6719 0.8467 0.7334 1.3424 1.1534 1.3813 0.7799 2.6910 2.7800 2.3977 2.0789 2.2338 2.1037 1.0757 1.5613 1.1000 1.1312 1.4781 0.9986 2.3494 1.4471 2.6661 1.4298 1.5953 10.6506 3.1558 2.3909 2.1622 1.6636 1.8191 4.1435 3.7561 2.7836 3.8211 1.4721 1.6127 3.1695 3.0638 5.4832 11.2411 9.8354 9.7887 8.5250 18.9134 5.8439 5.9642 6.3252 6.4491 6.4498 6.4935 6.5056 6.5956 6.6102 6.6299 6.6461 6.8031 6.8541 0.1158 0.5486 0.0898 0.1671 0.0748 0.3412 0.3502 2.8979 0.6982 2.2308 0.5915 0.7884 0.0790 0.2985 0.3277 2.0562 0.4220 2.1114 0.7982 1.5155 2.5299 1.7931 3.4013 5.3836 8.7895 0.7126 2.5484 3.0802 3.3638 21.2145 4.5959 2.9529 14.2900 7.8550 17.3145 9.3712 6.7207 20.9026 24.3837 8.3222 19.4138 11.5900 49.1638 11.1098 14.9178 23.8624 44.8776 1.8801 31.5120 14.6040 15.5097 6.0759 6.7198 0.1813 12.3835 3.4941 0.0129 0.0953 55.1414 9.0131 25.8753 56.1961 51.5223 56.3416 4.3283 40.8305 1.1267 15.3265 17.8711 1.2305 0.3434 16.5144 38.6739 23.6253 4.1095 3.2827 31.2291 0.6417 8.1591 3.1727 24.8966 12.7309 10.1133 8.3375 21.3732 11.1476 1.9987 161.8766 73.9786 68.3199 5.9206 3.7203 8.2356 13.0094 357.6863 5.3569 5.2154 7.4455 5.2160 0.7380 2.2260 2.2343 1.9367 0.6799 0.7852 0.5969 1.2537 2.1766 -0.15 0.06 0.01 0.25 -0.12 0.02 -0.12 -0.19 -0.01 -0.00 0.13 -0.01 -0.02 0.09 0.01 -0.00 0.05 -0.01 -0.09 0.06 -0.08 -0.06 0.07 0.11 0.02 0.11 -0.03 -0.01 0.09 -0.03 0.01 0.10 -0.02 0.05 0.04 -0.01 0.08 0.05 0.11 0.08 -0.02 -0.12 -0.03 0.00 -0.01 0.14 -0.00 0.12 0.14 -0.07 -0.11 -0.00 0.10 0.12 -0.10 -0.01 -0.00 0.01 -0.05 -0.02 0.17 -0.06 0.01 -0.13 -0.06 -0.00 -0.01 -0.11 -0.02 -0.08 -0.12 -0.01 -0.11 0.05 -0.01 0.05 0.15 -0.02 0.03 0.09 -0.07 -0.04 0.07 -0.07 -0.02 0.13 -0.03 0.05 0.09 0.20 0.06 -0.02 -0.21 0.16 0.00 0.22 0.17 -0.11 -0.20 0.05 0.13 0.21 0.07 -0.05 -0.03 -0.18 -0.07 0.00 0.02 -0.15 -0.03 -0.16 0.02 -0.06 -0.03 0.00 -0.07 0.07 -0.10 -0.00 -0.06 0.02 0.02 -0.05 0.00 0.02 0.04 0.07 -0.02 -0.07 0.00 0.02 0.20 0.14 0.18 0.17 0.09 -0.17 -0.06 0.03 0.04 -0.05 -0.03 0.02 -0.06 0.00 0.03 -0.02 -0.05 0.01 0.03 -0.03 -0.03 -0.04 -0.09 0.05 -0.06 0.01 0.01 0.05 -0.05 -0.03 -0.01 -0.10 0.04 0.03 0.04 -0.23 -0.05 0.01 -0.03 -0.08 0.01 0.05 0.03 -0.08 0.00 -0.04 0.01 -0.02 -0.08 0.02 0.06 -0.06 0.02 0.02 0.27 0.15 0.08 -0.09 -0.03 0.04 -0.08 0.09 0.10 -0.06 -0.04 0.01 -0.05 -0.03 0.02 0.04 -0.00 -0.05 -0.08 -0.10 0.09 0.09 -0.03 -0.06 -0.03 -0.13 0.07 -0.08 -0.02 -0.41 -0.09 0.02 0.09 -0.03 0.01 -0.05 -0.09 0.02 0.09 0.40 0.20 0.19 -0.09 -0.06 0.41 0.10 0.04 -0.23 0.10 0.04 -0.22 -0.06 0.02 0.08 -0.01 -0.01 0.01 -0.05 -0.05 0.08 0.05 0.03 0.09 0.03 0.01 -0.10 -0.04 -0.03 0.06 -0.07 -0.01 0.08 -0.05 -0.04 0.08 -0.05 -0.00 0.05 -0.05 -0.00 0.07 -0.01 0.01 -0.04 -0.04 -0.04 0.05 -0.01 0.01 -0.00 0.03 0.02 -0.12 -0.02 -0.02 -0.10 -0.05 -0.03 0.18 0.01 -0.02 -0.14 0.03 0.02 -0.11 -0.01 -0.00 0.10 0.05 0.00 -0.22 0.04 0.01 -0.10 0.08 0.03 0.02 -0.04 -0.07 0.06 -0.06 -0.01 0.07 -0.07 -0.01 0.08 -0.07 -0.02 0.07 -0.08 -0.01 0.15 -0.01 0.01 -0.05 -0.01 0.01 0.01 0.06 0.03 -0.19 -0.07 -0.05 -0.18 0.02 -0.03 -0.24 -0.01 0.00 0.19 0.09 0.02 -0.37 0.13 0.06 0.05 -0.00 -0.05 -0.08 0.10 0.14 -0.11 -0.04 -0.05 0.04 0.07 0.06 0.05 -0.08 -0.06 -0.01 -0.04 -0.06 0.01 -0.03 -0.09 0.08 -0.21 -0.02 -0.18 -0.04 -0.07 0.05 0.09 0.02 0.12 -0.01 -0.02 0.04 0.08 0.04 0.10 0.11 0.06 -0.04 0.04 0.05 0.19 -0.03 -0.05 0.01 0.12 0.09 -0.10 0.05 0.08 0.14 -0.19 -0.02 -0.17 -0.02 -0.05 -0.03 -0.04 -0.04 0.05 0.09 0.10 -0.01 -0.02 -0.05 -0.02 -0.04 -0.05 0.05 -0.03 -0.05 0.02 -0.11 -0.07 -0.03 -0.06 -0.10 0.04 -0.01 -0.10 0.08 0.07 0.02 0.18 0.14 -0.03 0.11 0.14 0.06 -0.11 0.02 0.04 0.29 0.15 0.11 -0.21 0.02 0.08 0.21 -0.25 0.00 -0.26 -0.05 -0.04 0.08 -0.01 -0.05 -0.05 -0.05 -0.04 0.09 -0.09 -0.08 0.01 -0.04 -0.12 0.05 0.05 0.05 -0.04 -0.10 0.15 0.18 0.06 0.02 -0.11 -0.00 -0.03 0.02 -0.10 -0.11 -0.17 0.00 -0.01 0.02 0.17 -0.07 0.23 -0.07 -0.02 -0.05 0.09 0.01 -0.01 -0.05 -0.05 -0.12 0.06 0.01 0.01 0.07 0.02 -0.03 0.05 0.02 0.06 -0.08 -0.07 -0.17 0.07 0.03 -0.04 0.04 0.03 0.05 0.10 -0.07 0.15 -0.06 -0.06 -0.03 -0.10 -0.02 -0.24 0.05 0.03 -0.01 -0.06 0.01 0.06 -0.10 0.05 -0.16 -0.09 0.06 0.01 0.10 -0.04 0.14 -0.13 0.01 -0.06 -0.08 0.00 -0.02 0.07 0.00 0.04 0.15 -0.01 -0.02 0.08 0.02 -0.07 0.04 0.01 0.09 0.07 0.03 -0.08 0.03 0.03 0.08 0.12 -0.09 0.18 -0.11 -0.03 -0.36 -0.05 0.02 0.19 -0.11 0.09 -0.20 0.13 -0.03 0.17 -0.06 0.11 0.08 -0.09 0.00 0.03 -0.06 -0.05 0.11 0.08 -0.07 -0.07 -0.01 0.01 0.00 0.07 0.11 -0.06 0.09 -0.08 0.19 -0.16 0.04 -0.07 0.04 0.03 -0.02 0.09 -0.10 -0.02 0.06 0.04 -0.05 0.06 -0.07 -0.04 0.00 -0.09 -0.00 0.09 -0.02 -0.07 0.06 0.08 -0.07 -0.04 -0.07 0.01 0.04 0.00 -0.05 -0.16 0.08 -0.15 -0.01 0.07 0.02 0.12 0.03 -0.15 -0.02 -0.02 -0.01 -0.05 0.04 0.06 0.08 -0.00 -0.11 -0.00 -0.00 0.01 -0.00 -0.06 0.14 0.05 0.07 -0.02 0.07 -0.01 -0.04 0.09 -0.09 0.03 0.13 -0.15 -0.03 -0.02 -0.13 0.02 0.13 -0.00 -0.09 -0.09 -0.09 0.05 0.06 0.04 -0.07 -0.27 0.16 -0.32 0.18 0.03 -0.23 -0.11 0.04 0.14 0.12 -0.03 -0.15 0.05 -0.12 0.26 0.03 -0.04 -0.09 0.03 0.05 -0.04 -0.00 0.05 0.00 0.00 -0.04 -0.00 -0.01 -0.02 0.00 -0.03 -0.03 -0.01 0.02 -0.02 0.05 -0.01 -0.02 -0.02 -0.02 -0.02 0.00 0.01 0.00 0.05 -0.02 -0.03 -0.00 -0.01 0.01 0.07 -0.10 -0.04 0.27 0.09 0.06 -0.13 -0.02 -0.02 -0.01 -0.10 -0.03 0.25 0.10 0.07 -0.16 -0.03 -0.02 -0.04 0.01 -0.02 -0.05 -0.05 0.00 0.03 0.01 0.03 0.02 0.02 0.00 -0.05 -0.04 0.02 0.03 -0.01 0.02 -0.00 0.03 -0.02 0.04 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.03 0.01 0.06 0.05 0.01 0.05 -0.18 -0.08 0.43 0.16 0.09 -0.26 -0.17 -0.06 0.39 0.17 0.11 -0.33 -0.06 -0.02 -0.09 -0.08 0.00 0.06 0.04 0.00 -0.07 -0.06 0.03 0.07 0.05 -0.02 0.07 0.06 -0.15 0.02 -0.04 -0.03 0.11 0.07 0.02 -0.04 -0.04 0.16 -0.02 -0.01 0.05 -0.02 -0.01 -0.11 -0.01 0.08 -0.08 0.16 -0.12 0.04 0.09 0.05 0.08 -0.09 -0.05 0.07 -0.08 0.00 0.03 -0.04 0.00 0.07 -0.13 0.02 0.08 -0.11 0.01 0.05 -0.16 -0.02 -0.10 0.04 0.02 0.05 -0.07 0.01 0.03 -0.12 -0.13 0.12 -0.06 0.02 -0.10 0.02 -0.06 -0.07 0.08 0.00 0.02 -0.05 0.05 -0.06 0.01 -0.04 -0.03 0.07 0.02 -0.03 0.02 0.01 -0.08 0.23 0.13 0.16 -0.07 0.04 0.05 -0.20 -0.08 0.06 -0.06 -0.07 0.03 -0.08 0.02 0.10 -0.11 0.00 0.05 -0.19 0.02 0.05 -0.03 0.00 0.00 -0.11 -0.22 0.23 -0.20 -0.10 -0.07 0.10 0.09 -0.06 -0.01 -0.07 -0.00 0.09 0.06 -0.18 0.38 -0.04 0.15 -0.00 0.05 0.01 -0.01 -0.01 -0.06 -0.05 -0.06 0.08 -0.05 -0.07 -0.14 -0.18 0.05 0.07 -0.00 0.04 -0.18 -0.01 0.15 -0.22 0.13 -0.04 -0.14 -0.14 -0.05 0.08 -0.01 -0.02 -0.02 -0.07 -0.05 0.06 0.03 -0.03 0.07 0.04 -0.07 0.03 0.04 0.03 0.09 0.05 -0.00 0.05 0.04 -0.04 0.01 0.04 0.00 -0.18 -0.09 -0.00 0.09 0.03 0.04 0.06 0.09 -0.01 0.03 0.03 -0.02 0.04 0.02 0.03 0.02 0.08 -0.00 0.01 0.03 0.17 -0.22 0.17 -0.01 -0.17 -0.14 -0.01 -0.18 -0.14 -0.06 0.07 -0.03 -0.02 0.10 -0.01 -0.02 0.09 0.03 -0.08 0.02 0.04 0.02 0.06 0.03 -0.05 -0.01 0.05 -0.05 -0.17 -0.18 0.07 0.07 0.12 -0.05 0.04 -0.02 0.04 -0.01 0.11 0.27 -0.24 0.33 -0.09 0.05 0.05 -0.10 0.04 0.09 -0.03 0.03 -0.09 0.09 0.05 0.02 -0.03 -0.05 -0.01 -0.05 -0.01 -0.00 -0.04 0.01 -0.06 0.08 -0.06 -0.03 -0.06 -0.07 0.03 0.12 -0.12 0.06 -0.03 -0.01 0.02 0.16 -0.08 -0.06 0.11 -0.09 -0.09 0.20 -0.00 -0.13 -0.06 0.02 0.05 0.06 -0.06 -0.10 0.16 0.04 -0.15 0.05 -0.10 0.01 -0.06 0.02 0.03 -0.10 0.04 0.16 0.07 0.01 -0.09 -0.06 0.02 0.02 -0.11 0.03 0.17 -0.08 0.03 0.06 0.03 0.01 -0.07 -0.09 -0.12 0.03 -0.05 -0.06 0.09 0.06 -0.13 0.18 0.15 -0.25 0.03 0.09 -0.14 -0.07 0.25 0.02 -0.13 0.00 -0.08 -0.09 0.18 0.10 -0.16 0.07 -0.16 0.05 -0.13 0.04 0.22 -0.04 0.02 -0.02 -0.13 0.03 0.23 0.03 0.06 -0.11 0.03 0.03 -0.09 -0.02 -0.03 0.09 -0.03 -0.01 0.10 -0.05 0.10 0.19 -0.05 -0.10 0.06 -0.04 -0.01 0.13 -0.03 -0.01 0.05 0.06 -0.09 -0.05 -0.05 -0.12 0.14 -0.09 0.03 0.07 -0.02 -0.03 0.15 -0.02 0.05 -0.06 0.00 0.06 -0.07 0.01 0.05 -0.15 0.02 0.02 -0.01 0.03 0.05 -0.09 0.04 0.04 -0.18 0.00 -0.14 0.00 0.02 0.01 -0.04 0.09 0.00 -0.19 0.03 0.03 -0.10 0.02 0.00 -0.06 0.10 -0.01 -0.26 0.05 -0.01 -0.11 0.03 -0.01 -0.01 -0.07 -0.19 0.14 -0.04 -0.12 0.19 -0.10 0.03 0.09 -0.16 -0.05 0.06 -0.01 0.07 -0.04 0.00 0.05 -0.17 0.03 0.05 -0.06 0.05 0.03 -0.21 0.00 -0.22 -0.00 0.11 0.00 -0.26 0.00 0.00 -0.01 0.14 -0.02 -0.36 0.06 0.05 -0.03 0.05 -0.02 -0.04 -0.14 0.04 -0.13 0.02 -0.03 0.04 -0.04 0.36 0.04 -0.02 0.06 -0.13 0.00 -0.02 0.03 -0.02 0.02 -0.11 0.04 0.03 0.06 0.02 0.06 -0.09 0.00 -0.13 0.09 -0.00 0.09 -0.01 0.08 -0.19 0.08 -0.00 -0.22 0.10 0.07 -0.15 0.11 0.01 -0.01 0.02 -0.08 -0.19 0.10 0.01 -0.10 0.11 0.02 0.06 -0.02 0.03 -0.01 0.00 0.04 -0.02 -0.05 -0.05 -0.12 0.07 0.03 -0.01 -0.01 0.05 -0.02 -0.09 0.04 -0.02 -0.03 0.01 0.00 -0.00 0.05 0.03 -0.09 0.02 0.05 -0.09 -0.19 -0.21 0.21 0.12 -0.20 0.06 -0.02 -0.28 0.11 0.11 -0.13 0.12 -0.13 -0.21 0.10 0.02 -0.03 0.12 0.03 0.08 0.01 0.06 -0.02 -0.08 0.02 -0.01 0.01 0.07 -0.02 -0.13 0.02 -0.02 0.03 0.05 -0.01 -0.17 0.00 0.01 0.01 0.04 0.01 -0.11 -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 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.00 0.01 0.01 -0.00 0.00 0.01 0.00 0.00 -0.02 -0.00 0.07 0.01 0.00 -0.00 0.01 0.01 -0.01 -0.00 0.01 0.00 -0.09 0.00 0.25 0.03 -0.01 -0.09 0.01 0.00 -0.00 -0.15 0.01 0.45 0.02 -0.01 -0.08 -0.07 0.01 0.20 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.01 0.01 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 0.01 0.00 0.09 -0.02 -0.30 -0.19 0.02 0.59 0.10 -0.01 -0.32 -0.00 0.01 -0.00 0.34 -0.21 0.11 0.00 0.01 0.03 -0.16 -0.29 -0.05 -0.04 -0.03 -0.09 -0.18 0.02 -0.01 -0.05 0.16 -0.04 -0.14 0.13 0.02 0.06 0.00 0.02 -0.19 -0.00 0.02 0.01 -0.02 0.04 -0.10 0.05 -0.06 0.00 -0.01 0.03 0.02 -0.00 0.01 0.02 0.01 -0.00 -0.02 0.17 -0.02 0.03 0.01 -0.03 0.04 0.02 -0.05 -0.07 -0.05 -0.01 0.04 0.16 0.01 0.02 0.14 0.00 0.04 0.02 -0.04 0.03 0.21 0.01 0.05 0.15 0.02 0.04 0.14 0.02 0.01 0.12 0.04 -0.30 -0.04 -0.00 -0.15 -0.02 0.12 -0.00 -0.02 0.11 0.09 -0.07 0.02 0.01 -0.00 0.02 0.02 0.01 0.01 0.03 0.01 -0.04 0.05 0.03 -0.07 -0.08 -0.15 -0.03 0.04 0.14 0.01 0.02 0.21 0.01 0.04 0.17 0.02 0.09 0.19 0.06 0.01 0.02 0.02 0.00 -0.04 -0.08 -0.00 -0.03 -0.04 0.11 0.17 -0.04 0.03 -0.12 0.29 0.02 -0.04 -0.12 0.00 0.00 0.20 -0.02 -0.04 -0.13 -0.04 -0.09 0.15 0.03 0.09 -0.20 0.08 -0.02 -0.05 0.01 0.05 -0.14 -0.05 0.02 -0.03 -0.04 -0.00 -0.06 0.03 0.01 -0.09 -0.11 -0.02 0.11 -0.10 -0.04 0.06 0.01 -0.15 0.09 0.02 0.02 -0.02 0.00 0.02 0.00 -0.10 -0.05 0.09 -0.01 0.02 0.05 -0.02 0.02 0.09 -0.02 0.02 0.07 -0.02 0.05 -0.05 -0.24 -0.02 0.12 0.02 -0.13 0.26 0.03 0.07 -0.26 -0.05 0.14 -0.18 -0.04 0.03 -0.05 -0.05 -0.00 -0.11 -0.12 -0.03 0.18 -0.11 -0.05 0.09 0.02 -0.25 0.10 0.01 0.02 0.00 -0.01 0.02 0.07 -0.04 0.02 0.14 -0.04 0.15 -0.17 -0.03 0.09 -0.01 -0.00 0.00 0.04 0.21 -0.00 0.07 -0.10 0.03 -0.19 -0.15 -0.01 0.12 -0.01 -0.01 -0.08 -0.14 0.14 0.11 0.04 0.02 -0.04 -0.18 0.01 -0.01 -0.01 -0.05 0.10 -0.09 -0.01 -0.16 -0.04 -0.02 0.10 -0.01 -0.01 0.04 -0.01 0.00 0.04 0.01 -0.03 0.00 0.04 0.02 -0.07 0.04 0.03 -0.07 -0.07 -0.08 0.04 0.05 -0.03 0.01 0.06 -0.10 0.02 0.05 0.03 -0.09 0.06 -0.09 0.01 0.06 -0.13 0.02 0.10 -0.13 0.03 -0.01 0.16 0.01 -0.35 0.09 -0.04 -0.13 -0.04 0.08 -0.08 -0.06 0.29 0.22 -0.17 0.06 -0.02 -0.01 0.07 -0.02 -0.00 0.08 0.05 0.02 -0.11 0.05 0.03 -0.10 -0.07 -0.21 0.03 0.13 -0.09 0.05 0.00 -0.10 -0.02 0.05 -0.12 0.02 0.05 0.27 -0.02 0.02 0.02 0.01 0.02 -0.04 0.04 -0.06 -0.03 -0.03 -0.08 0.07 -0.05 0.24 -0.04 0.15 0.01 -0.05 -0.06 0.17 -0.12 0.04 -0.08 0.01 -0.08 0.08 0.01 -0.07 -0.04 -0.09 0.20 -0.01 -0.09 -0.08 -0.08 -0.02 0.13 -0.06 -0.00 0.05 -0.05 0.02 0.06 0.02 0.01 -0.04 0.00 0.04 -0.10 -0.00 0.05 -0.07 0.12 0.03 0.08 0.01 0.02 -0.02 -0.01 0.05 -0.02 0.01 0.05 -0.11 0.00 0.04 0.00 -0.02 0.06 0.03 -0.02 0.06 0.02 -0.04 -0.08 -0.09 0.08 0.14 -0.06 0.02 0.08 -0.12 -0.09 -0.08 0.45 0.21 -0.30 0.14 -0.08 -0.02 0.08 -0.05 0.01 0.11 0.01 0.05 -0.15 0.01 0.06 -0.09 0.15 0.10 0.13 -0.03 0.04 -0.03 0.02 0.05 0.01 -0.03 0.07 0.05 -0.15 -0.12 -0.20 0.01 0.02 -0.00 -0.09 0.15 -0.00 -0.02 -0.01 0.00 -0.13 -0.03 -0.03 0.08 -0.03 0.10 -0.01 -0.03 0.02 0.05 -0.04 0.06 -0.03 -0.00 -0.04 0.00 -0.01 -0.03 -0.12 0.14 -0.14 -0.05 -0.07 -0.02 0.03 -0.03 0.01 0.12 -0.01 0.05 0.05 -0.09 -0.01 -0.01 0.00 0.03 0.18 -0.07 0.04 0.13 -0.11 0.01 0.03 -0.02 0.04 0.01 0.01 0.02 -0.01 0.01 0.01 0.17 -0.08 0.04 0.01 0.01 -0.01 0.01 0.02 -0.03 0.01 0.02 -0.03 -0.01 -0.02 -0.02 0.04 0.09 -0.02 -0.03 0.02 -0.12 -0.14 0.08 -0.47 -0.27 0.46 -0.08 0.14 0.06 0.05 0.01 -0.10 -0.03 0.22 -0.05 0.05 0.12 -0.18 -0.01 0.03 -0.01 0.05 -0.02 0.01 0.01 0.02 0.01 -0.02 0.01 0.02 -0.04 -0.05 -0.02 -0.07 0.02 0.07 -0.01 0.10 0.03 -0.00 -0.02 -0.04 0.04 -0.04 -0.02 -0.05 0.04 -0.00 0.04 -0.08 -0.14 0.07 0.02 -0.00 0.02 -0.02 0.02 -0.02 -0.05 0.02 -0.08 0.05 -0.11 -0.01 -0.13 -0.10 -0.02 0.09 -0.01 -0.19 0.06 -0.02 -0.14 0.08 0.06 -0.10 -0.08 -0.02 0.20 -0.09 -0.02 0.09 -0.06 0.06 0.10 0.02 0.01 0.02 0.00 -0.00 0.14 -0.08 0.02 0.12 -0.10 0.04 0.17 0.05 0.01 -0.01 0.04 0.04 -0.16 0.08 0.04 -0.14 -0.01 0.01 -0.02 0.05 0.12 -0.06 -0.12 0.08 -0.21 0.01 -0.10 0.21 0.07 -0.36 -0.05 0.08 -0.03 -0.20 0.16 0.09 -0.12 -0.17 -0.05 0.12 -0.07 0.07 0.13 0.03 0.02 0.03 -0.12 0.02 0.15 0.08 0.02 -0.02 0.06 0.06 -0.28 -0.03 0.00 -0.05 -0.05 -0.21 -0.02 0.05 0.04 0.02 -0.04 0.14 0.00 -0.08 0.02 -0.08 0.01 -0.08 0.11 0.19 0.39 0.11 0.01 -0.04 0.08 0.02 -0.07 -0.08 0.07 0.02 -0.04 -0.01 -0.07 0.01 0.05 0.15 -0.01 0.02 -0.02 -0.06 0.03 -0.02 -0.04 0.02 0.02 -0.03 0.01 0.10 0.13 -0.01 -0.01 0.03 -0.02 0.02 0.03 0.03 -0.12 0.03 -0.15 0.04 0.04 0.10 -0.01 0.11 -0.01 0.02 0.07 -0.14 -0.03 -0.08 0.07 -0.11 -0.05 -0.07 -0.11 -0.11 0.01 -0.01 -0.05 0.12 0.17 -0.04 0.13 -0.10 -0.15 -0.06 -0.07 0.18 0.09 -0.23 -0.02 0.03 -0.00 -0.06 0.06 0.03 -0.04 -0.04 -0.02 0.03 -0.02 0.00 0.04 0.04 -0.20 0.05 0.17 -0.00 0.15 -0.18 -0.04 -0.13 0.16 -0.22 -0.07 0.01 0.04 -0.11 0.00 0.00 -0.02 -0.08 -0.11 -0.02 -0.06 0.02 0.03 0.13 0.02 -0.07 0.00 -0.01 0.02 0.02 -0.04 0.02 -0.00 -0.00 0.02 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.09 0.14 -0.07 0.01 0.02 -0.02 -0.01 0.03 0.15 -0.07 0.00 0.12 -0.02 -0.02 0.12 -0.05 -0.01 0.23 -0.00 0.04 -0.08 0.03 0.01 -0.06 -0.00 -0.01 0.01 -0.04 -0.01 0.16 -0.07 0.02 0.20 0.02 -0.00 -0.17 0.01 -0.00 -0.01 0.06 0.01 -0.18 0.05 0.01 -0.20 -0.00 0.00 0.00 -0.02 0.01 -0.01 0.01 -0.02 0.01 0.13 0.12 -0.32 0.05 0.43 -0.02 -0.09 -0.06 0.16 -0.07 -0.04 0.14 0.05 0.06 -0.10 0.04 0.06 -0.06 -0.00 -0.01 0.01 -0.12 0.02 0.28 0.03 -0.00 0.01 0.11 0.00 -0.31 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.08 0.00 -0.05 0.01 -0.00 0.01 0.05 -0.01 -0.02 0.01 0.01 -0.02 -0.00 0.01 -0.01 0.01 -0.01 -0.02 -0.00 0.01 0.01 -0.02 -0.01 0.02 0.04 -0.03 0.14 -0.00 0.01 -0.01 -0.07 0.14 -0.05 -0.00 0.17 -0.02 -0.09 0.01 -0.09 -0.01 0.01 0.02 0.11 0.01 0.08 0.03 -0.14 0.01 0.01 0.02 -0.00 -0.01 0.01 0.02 -0.01 0.00 0.03 0.07 -0.13 0.07 -0.01 0.00 0.00 0.01 -0.01 -0.02 0.01 -0.01 -0.03 -0.00 -0.01 -0.00 -0.10 -0.08 0.01 -0.02 0.02 0.12 0.08 0.06 0.50 0.20 -0.40 0.07 0.01 0.28 0.00 -0.22 -0.04 -0.16 0.24 0.06 0.17 0.01 -0.26 -0.01 0.01 0.04 0.00 -0.01 0.00 0.06 -0.01 0.00 0.01 0.01 -0.01 -0.04 -0.01 -0.03 0.00 -0.00 -0.03 -0.00 0.01 0.00 0.01 0.07 -0.01 0.03 -0.01 0.01 -0.02 0.11 0.03 -0.05 -0.05 0.08 -0.02 0.10 -0.06 -0.06 -0.05 0.03 0.03 -0.13 -0.08 0.13 0.00 0.02 -0.04 -0.06 -0.02 -0.00 0.01 -0.02 -0.01 0.01 -0.02 -0.02 0.01 -0.01 0.01 -0.04 0.06 -0.00 -0.03 -0.01 0.01 0.00 0.02 -0.02 0.05 0.10 -0.00 -0.04 0.05 -0.00 -0.00 0.00 0.03 -0.01 0.02 -0.00 -0.04 0.02 -0.01 0.00 -0.04 -0.01 0.01 -0.04 -0.02 -0.02 -0.07 -0.00 -0.47 -0.40 0.07 -0.16 0.10 0.56 -0.01 0.00 -0.11 -0.03 0.08 -0.03 0.02 -0.03 -0.05 0.02 -0.00 0.04 -0.05 -0.02 0.02 0.01 0.04 -0.04 0.06 0.21 0.02 0.05 0.01 0.07 -0.10 0.01 -0.02 0.01 -0.04 -0.02 -0.07 -0.15 0.02 0.25 0.16 0.08 0.03 0.05 0.03 -0.20 0.16 -0.07 -0.01 0.01 -0.02 -0.00 0.02 -0.03 0.03 -0.09 -0.02 -0.00 0.02 -0.02 -0.01 0.03 0.03 -0.04 -0.05 0.08 -0.02 -0.04 -0.03 0.04 -0.03 -0.02 -0.04 -0.03 -0.02 -0.01 -0.02 -0.00 -0.04 -0.02 -0.00 0.06 -0.02 0.02 0.00 -0.02 0.00 -0.02 -0.01 -0.02 -0.01 0.04 -0.01 0.08 0.00 0.03 0.06 -0.06 0.02 0.02 0.01 -0.01 -0.08 -0.25 -0.02 -0.06 -0.26 -0.01 -0.16 -0.24 -0.05 -0.01 0.01 0.02 -0.25 -0.21 0.05 -0.01 -0.00 0.33 -0.04 -0.04 0.02 0.01 -0.08 -0.03 -0.01 0.01 0.01 -0.04 -0.02 0.02 -0.02 -0.03 0.01 -0.02 -0.04 -0.04 -0.01 0.07 -0.01 0.18 -0.05 0.06 -0.19 -0.26 -0.06 0.04 -0.41 0.03 -0.00 -0.01 0.04 -0.07 -0.02 -0.02 0.09 0.15 0.09 -0.04 -0.01 -0.00 0.02 0.02 -0.03 -0.03 0.01 -0.03 0.08 -0.07 -0.05 -0.02 0.02 -0.02 0.01 0.01 0.02 0.04 -0.04 0.12 -0.06 -0.15 -0.09 0.14 0.07 -0.01 -0.13 -0.09 -0.07 -0.09 -0.07 0.08 -0.14 -0.04 -0.06 0.05 -0.07 0.01 0.05 -0.06 -0.06 -0.09 -0.07 -0.01 -0.02 0.01 -0.02 0.03 -0.07 0.01 -0.03 0.01 0.09 0.08 0.02 -0.06 0.06 0.03 0.06 0.06 0.10 -0.04 0.06 0.10 -0.06 0.00 0.01 0.02 -0.21 -0.21 0.08 0.13 -0.07 0.40 -0.06 -0.13 0.05 0.02 -0.26 -0.11 -0.14 -0.00 0.24 -0.13 -0.04 -0.04 0.03 -0.06 -0.10 -0.14 -0.21 0.05 -0.03 0.02 -0.03 -0.16 0.00 0.15 0.13 0.05 0.19 0.04 0.13 -0.08 0.02 0.01 0.04 -0.02 -0.01 -0.01 0.00 0.01 0.00 -0.03 0.00 -0.01 -0.02 -0.00 -0.01 -0.01 0.00 -0.01 0.04 -0.02 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.01 0.02 -0.01 0.02 -0.01 -0.00 0.01 0.04 0.02 -0.01 -0.01 -0.01 0.01 0.08 0.04 -0.19 -0.09 -0.05 0.19 0.03 -0.03 0.01 -0.08 -0.04 0.18 0.08 0.04 -0.19 -0.01 -0.00 -0.00 0.02 -0.03 0.00 0.01 0.00 0.01 0.00 0.00 -0.00 0.03 0.00 0.01 0.02 0.04 0.00 0.01 0.03 -0.00 0.00 0.01 0.01 -0.03 -0.03 0.01 0.04 -0.03 0.08 -0.02 -0.01 0.02 0.02 -0.00 0.00 0.18 0.09 -0.42 -0.19 -0.09 0.39 -0.17 -0.09 0.37 0.18 0.08 -0.41 -0.01 -0.00 -0.01 -0.03 -0.00 -0.00 0.07 0.01 0.03 0.02 0.04 0.00 0.01 0.01 0.01 -0.06 -0.02 -0.03 -0.02 -0.04 -0.03 -0.08 0.02 -0.03 -0.06 0.00 -0.08 -0.00 0.02 -0.02 0.10 -0.05 0.08 -0.01 0.02 -0.01 -0.01 0.03 0.03 -0.04 -0.06 0.09 0.01 0.04 0.02 0.03 -0.03 -0.02 0.05 0.02 0.03 0.02 0.01 0.01 0.09 0.03 -0.05 0.07 -0.07 0.13 0.01 0.03 -0.03 0.01 0.02 0.05 -0.01 0.04 -0.01 0.01 -0.08 0.14 0.12 -0.01 -0.14 -0.04 -0.00 0.05 0.11 -0.01 -0.10 0.05 0.08 0.11 -0.00 0.08 0.08 -0.01 0.01 0.02 -0.28 -0.23 0.04 -0.00 -0.02 0.36 -0.03 0.03 0.06 0.08 0.03 0.01 0.02 -0.02 0.00 0.13 0.05 -0.13 0.04 0.05 -0.09 0.01 0.06 0.08 -0.01 0.06 -0.01 0.11 -0.03 -0.42 0.31 -0.01 -0.33 0.05 0.07 0.14 -0.00 -0.00 0.04 0.02 0.00 -0.01 0.03 0.06 0.04 0.04 -0.01 0.01 0.10 0.02 0.00 0.01 -0.01 0.01 -0.06 0.02 0.05 0.02 -0.02 0.01 -0.00 -0.01 -0.01 -0.02 0.03 -0.06 0.05 -0.06 -0.08 -0.08 -0.02 0.03 -0.06 -0.01 -0.07 -0.06 -0.01 0.02 -0.13 -0.04 0.05 -0.09 0.04 0.12 -0.00 -0.04 0.02 -0.03 -0.04 -0.05 0.01 -0.01 0.01 -0.08 0.04 0.18 0.02 -0.00 -0.17 0.07 0.01 -0.10 0.02 0.00 -0.16 -0.07 -0.02 0.09 -0.03 -0.02 0.06 -0.00 -0.01 -0.01 0.15 0.12 -0.03 -0.07 0.05 -0.23 0.09 -0.04 -0.07 -0.01 -0.08 -0.08 -0.08 0.03 0.11 -0.20 -0.07 0.16 -0.04 -0.06 0.13 -0.06 -0.12 -0.02 0.02 -0.01 0.02 0.15 -0.01 -0.46 0.09 -0.01 -0.50 -0.08 -0.01 0.10 -0.01 -0.01 -0.02 0.07 0.07 0.01 0.00 -0.00 -0.01 0.05 -0.05 0.03 -0.04 -0.03 -0.02 -0.01 -0.01 0.00 -0.00 0.08 -0.11 0.01 -0.06 0.00 0.02 -0.06 -0.03 0.12 0.07 0.10 -0.06 0.02 0.04 0.15 0.32 0.03 -0.03 -0.03 0.10 0.03 -0.01 -0.04 0.04 0.00 -0.04 -0.13 -0.08 -0.00 0.00 0.01 -0.03 0.01 0.02 -0.02 0.02 -0.06 -0.01 -0.06 -0.03 0.19 -0.20 -0.06 -0.08 -0.07 -0.02 0.12 0.04 -0.02 -0.05 -0.19 0.01 -0.02 0.02 0.01 -0.07 0.01 -0.05 -0.02 -0.04 -0.04 0.08 0.26 -0.09 0.28 -0.09 0.00 0.02 0.03 0.08 0.04 0.09 0.01 -0.19 0.12 0.03 -0.17 0.06 0.04 -0.19 0.08 0.07 -0.16 0.03 -0.10 0.00 -0.22 -0.07 -0.20 0.09 -0.03 -0.18 -0.28 0.12 0.00 0.02 -0.04 -0.03 -0.02 -0.03 -0.01 0.04 0.05 0.01 -0.00 0.01 0.00 0.08 0.01 0.04 -0.00 0.00 0.00 0.00 -0.04 -0.07 -0.01 0.03 0.00 -0.00 0.02 0.01 -0.02 -0.02 -0.05 -0.05 0.01 0.05 -0.02 -0.11 -0.06 -0.12 -0.07 0.19 -0.01 -0.02 -0.06 -0.02 -0.03 -0.08 0.03 0.05 0.00 0.01 -0.02 -0.08 -0.01 -0.02 -0.09 -0.01 0.02 0.00 -0.04 0.04 0.07 0.07 0.04 0.02 -0.11 -0.07 0.21 -0.02 0.02 -0.03 0.04 -0.01 0.04 0.01 -0.02 -0.05 -0.00 0.02 0.01 0.02 0.05 -0.05 -0.06 0.01 -0.12 -0.01 -0.01 -0.16 -0.07 0.24 0.08 0.12 0.05 -0.36 0.09 0.02 -0.34 0.14 0.05 -0.40 0.12 0.01 -0.40 -0.02 0.03 -0.01 0.11 0.04 0.02 -0.04 0.01 -0.07 0.06 -0.05 0.09 0.00 0.02 0.02 -0.01 -0.03 -0.03 -0.02 -0.03 -0.01 0.00 0.01 0.02 -0.06 -0.03 0.14 -0.01 -0.00 0.00 0.03 -0.07 -0.26 -0.03 0.04 -0.01 0.00 0.02 0.02 0.02 -0.03 -0.03 -0.07 0.00 0.04 0.10 -0.08 -0.14 0.08 0.03 -0.11 0.04 0.01 0.02 0.04 0.02 0.03 0.07 0.06 -0.11 -0.01 0.02 0.05 0.00 0.03 0.06 -0.03 0.02 -0.01 -0.13 0.07 0.31 0.07 0.05 0.00 0.05 0.05 -0.11 -0.05 0.02 -0.02 0.01 -0.01 0.12 0.08 -0.03 -0.28 -0.00 0.03 0.02 -0.10 -0.00 -0.06 0.05 -0.04 0.04 -0.09 -0.00 0.11 -0.11 -0.13 0.03 -0.04 -0.04 0.19 -0.01 -0.01 0.19 -0.10 -0.03 0.24 -0.08 0.02 0.26 -0.04 0.03 -0.03 0.10 0.06 0.09 -0.09 0.02 -0.05 -0.07 -0.05 0.46 0.01 0.04 0.03 0.01 0.04 -0.01 0.01 0.01 0.01 -0.05 0.01 -0.01 0.04 0.02 0.03 0.01 0.00 -0.01 0.07 0.28 0.11 0.03 -0.01 0.02 -0.02 0.01 -0.02 -0.14 -0.01 -0.09 0.03 0.00 0.00 -0.12 -0.09 -0.03 -0.01 0.01 0.00 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.14 -0.12 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 0.03 0.01 0.03 0.05 -0.15 0.06 -0.05 -0.17 -0.08 -0.00 -0.01 -0.00 0.11 -0.05 0.13 -0.04 0.03 0.09 0.14 0.04 -0.18 -0.01 -0.00 -0.01 -0.12 0.02 -0.09 -0.20 0.08 -0.11 0.07 0.01 -0.10 -0.07 0.08 0.02 -0.02 0.00 -0.01 -0.03 -0.01 -0.02 0.01 -0.01 -0.01 -0.00 -0.03 -0.02 0.06 0.02 0.08 -0.21 -0.17 0.09 0.15 -0.03 0.40 -0.24 0.16 0.42 -0.02 -0.02 -0.01 -0.01 0.01 0.01 0.00 0.01 0.00 -0.03 0.01 -0.02 0.03 -0.03 0.14 -0.00 0.00 -0.01 0.05 0.07 -0.16 0.04 -0.02 0.04 -0.02 -0.00 -0.03 -0.14 0.03 -0.15 -0.06 0.02 0.07 0.01 0.11 -0.21 0.02 0.00 -0.02 0.02 -0.01 -0.01 0.02 -0.03 -0.02 -0.04 -0.04 0.11 -0.02 0.01 0.01 -0.02 -0.01 0.01 0.04 -0.01 0.05 0.04 -0.05 -0.04 -0.02 -0.07 0.08 0.00 0.01 -0.03 0.08 -0.01 -0.06 0.07 0.00 -0.09 -0.03 0.02 0.21 -0.01 -0.01 -0.01 -0.43 0.01 -0.20 -0.08 0.03 0.11 -0.03 0.02 -0.05 -0.20 0.07 0.09 -0.01 -0.03 0.04 -0.01 -0.04 0.04 -0.06 -0.01 0.07 -0.06 -0.01 0.09 0.08 -0.03 0.12 0.02 -0.08 -0.13 0.20 -0.02 -0.26 0.16 0.02 -0.46 -0.01 -0.01 -0.02 -0.03 -0.02 -0.01 0.01 0.01 0.01 -0.05 0.03 -0.02 0.00 -0.03 -0.01 -0.06 0.04 -0.09 -0.20 -0.20 0.04 0.09 -0.09 0.10 -0.03 -0.05 -0.09 -0.12 0.15 -0.05 0.04 0.02 -0.01 -0.06 0.35 0.06 0.00 0.01 0.00 -0.03 -0.01 -0.01 -0.00 -0.01 -0.00 0.02 0.04 -0.03 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.10 -0.06 0.10 0.03 0.04 -0.01 0.17 -0.04 -0.03 -0.01 -0.02 0.00 0.01 0.05 0.06 0.15 -0.03 0.14 0.11 -0.02 -0.10 -0.01 -0.06 -0.05 -0.16 0.04 -0.06 -0.07 0.11 0.07 0.06 0.02 -0.02 0.01 0.05 -0.00 -0.02 -0.02 -0.02 -0.02 -0.01 -0.01 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.24 -0.15 0.31 0.23 -0.02 0.11 -0.06 0.05 0.24 0.09 -0.06 0.39 -0.02 -0.05 -0.08 0.00 0.00 0.00 -0.03 -0.06 -0.03 -0.00 0.00 -0.00 -0.06 0.01 0.07 -0.01 0.00 -0.02 0.01 0.01 -0.04 0.01 0.00 0.02 -0.01 0.01 -0.01 -0.02 -0.01 -0.03 0.12 -0.16 -0.21 0.02 0.01 -0.03 -0.12 0.01 -0.02 -0.17 -0.01 -0.01 -0.06 0.32 0.12 -0.00 -0.01 0.00 0.11 -0.17 -0.05 0.23 0.14 0.07 0.01 0.00 0.02 -0.00 -0.00 0.01 -0.01 -0.01 0.02 0.09 -0.01 0.14 0.01 0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.00 0.03 -0.00 0.01 -0.00 -0.08 -0.03 -0.04 -0.01 -0.01 0.02 0.13 -0.15 -0.16 0.04 -0.13 -0.19 -0.11 0.21 -0.06 -0.00 0.35 -0.01 0.27 -0.10 -0.21 0.31 0.03 -0.17 0.04 -0.00 0.07 -0.00 -0.01 -0.01 0.02 -0.00 -0.05 0.02 0.00 -0.07 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.06 -0.05 -0.04 0.01 -0.00 0.00 -0.00 0.01 0.02 -0.05 0.01 -0.09 0.02 0.00 0.01 0.04 0.00 0.07 -0.03 0.03 -0.04 -0.01 -0.04 -0.03 0.01 -0.20 -0.17 0.01 -0.02 0.00 -0.02 -0.11 -0.02 0.25 0.06 0.20 -0.06 -0.08 0.03 0.01 0.00 0.00 0.14 0.25 0.06 -0.16 0.08 -0.12 0.04 -0.00 0.08 0.00 -0.00 -0.00 -0.01 0.02 -0.01 -0.01 0.13 0.12 -0.00 -0.01 0.00 -0.02 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.02 -0.01 0.01 -0.07 -0.03 -0.01 -0.04 -0.03 0.01 -0.19 -0.06 0.00 -0.28 -0.17 0.30 0.17 0.14 0.13 -0.01 0.04 0.12 0.26 -0.15 -0.08 0.11 -0.30 0.14 -0.02 0.24 -0.02 0.02 -0.01 -0.00 -0.01 0.01 -0.02 -0.00 -0.00 -0.01 0.02 -0.01 -0.00 0.01 -0.00 -0.02 -0.02 -0.01 -0.04 0.03 -0.02 0.00 -0.00 0.02 0.14 -0.02 0.23 -0.10 0.01 -0.05 -0.09 -0.02 -0.18 0.08 -0.08 0.09 -0.03 0.13 0.06 0.01 -0.07 -0.06 -0.05 0.06 0.00 -0.01 -0.03 -0.01 0.06 0.02 0.06 -0.02 -0.01 0.02 -0.06 -0.02 -0.02 0.05 0.06 0.01 -0.03 0.03 -0.03 -0.08 0.00 -0.19 -0.01 0.00 0.01 0.06 -0.16 0.03 0.00 0.04 0.04 0.04 0.08 0.00 0.13 -0.03 0.04 0.09 0.00 0.04 0.02 -0.06 0.00 -0.03 0.25 0.06 -0.07 0.16 -0.01 0.01 -0.06 -0.03 -0.02 -0.07 -0.06 0.08 0.06 0.04 0.03 0.02 0.01 0.05 0.07 -0.06 -0.00 0.03 -0.10 -0.33 0.05 -0.60 0.10 -0.16 0.04 0.05 0.08 -0.01 0.09 0.03 0.01 0.02 -0.06 -0.00 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.03 -0.03 0.01 0.00 -0.02 0.05 0.08 -0.01 0.14 0.06 -0.05 0.09 -0.03 -0.01 -0.07 0.03 -0.04 0.03 -0.12 0.08 -0.09 0.05 -0.01 -0.02 -0.01 0.13 -0.10 0.01 0.00 -0.01 -0.00 0.01 0.02 -0.01 -0.01 0.00 0.10 0.06 0.10 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.03 -0.00 -0.08 0.14 -0.03 -0.04 -0.01 0.32 -0.09 -0.01 -0.00 0.02 0.01 -0.22 0.07 -0.17 0.05 0.00 -0.08 -0.02 -0.11 0.01 -0.03 -0.00 -0.41 0.10 -0.14 -0.07 0.09 0.16 0.07 -0.01 -0.04 -0.03 0.01 -0.01 0.00 0.01 0.01 -0.01 -0.02 0.00 0.02 0.03 -0.04 0.00 -0.00 -0.05 -0.15 0.02 -0.28 -0.02 0.31 -0.11 -0.02 -0.21 0.25 -0.10 -0.10 0.17 0.00 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.01 -0.06 0.00 0.00 -0.00 0.12 -0.04 0.18 0.13 -0.04 0.22 -0.01 -0.02 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.03 -0.09 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.14 0.05 -0.21 0.01 -0.02 -0.00 -0.00 -0.03 -0.03 0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.18 0.08 -0.29 -0.00 -0.00 0.01 0.01 -0.00 -0.01 0.00 0.00 -0.01 -0.43 0.15 -0.68 0.01 0.00 0.00 0.03 0.05 0.03 0.00 0.00 0.00 -0.13 -0.01 0.07 0.00 -0.01 -0.00 0.01 0.00 -0.03 -0.01 0.01 -0.00 -0.01 0.01 -0.01 0.01 -0.02 -0.02 0.35 0.07 -0.11 0.02 -0.01 -0.02 0.11 0.10 -0.03 -0.11 0.04 0.07 0.01 -0.18 0.07 0.01 -0.01 -0.04 -0.07 0.10 -0.10 0.02 -0.12 -0.11 -0.00 0.00 0.01 -0.03 0.00 0.03 -0.01 -0.03 0.03 -0.14 -0.12 0.04 -0.01 0.03 -0.03 0.02 -0.00 -0.02 -0.01 0.01 0.03 0.00 0.01 0.01 -0.02 -0.02 -0.02 0.02 -0.02 0.02 0.29 0.10 0.23 0.43 -0.16 -0.14 -0.13 -0.13 0.04 -0.10 -0.22 -0.01 0.09 0.17 -0.23 0.11 0.03 -0.26 0.01 0.01 0.02 -0.02 -0.03 0.05 0.01 0.02 -0.09 0.02 0.01 -0.06 0.02 0.00 0.03 0.05 0.03 0.02 0.00 0.00 0.00 0.04 -0.01 0.01 -0.00 -0.01 0.03 0.02 -0.03 0.02 0.10 -0.08 0.04 -0.01 0.03 0.00 0.00 0.03 0.02 0.02 -0.07 -0.08 0.01 -0.00 -0.00 0.06 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.09 -0.07 0.25 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.02 0.00 -0.12 0.00 -0.25 0.02 -0.14 -0.09 -0.00 -0.00 0.00 -0.19 0.17 0.02 -0.00 0.03 0.13 -0.01 0.03 -0.16 -0.00 0.03 0.01 -0.20 -0.10 -0.12 0.09 -0.11 0.13 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.05 0.05 -0.03 0.03 -0.18 -0.50 -0.31 0.18 0.33 -0.04 0.09 0.10 -0.01 0.03 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 0.01 0.03 0.01 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.20 -0.07 -0.08 0.01 0.01 -0.01 -0.11 -0.05 0.24 0.05 0.06 -0.10 0.03 0.02 -0.14 0.01 -0.01 -0.02 -0.05 0.01 0.14 -0.10 -0.05 0.11 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.01 0.01 0.10 0.04 -0.20 -0.01 0.01 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.03 -0.01 -0.02 0.01 -0.02 0.01 0.20 -0.08 -0.14 0.23 0.16 -0.04 0.20 0.15 -0.44 0.16 0.08 -0.43 -0.06 0.00 0.20 -0.14 -0.10 0.19 -0.01 0.01 -0.01 -0.02 -0.00 0.04 0.00 0.01 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 0.02 0.01 -0.00 -0.00 -0.00 0.04 -0.01 0.01 0.02 -0.01 -0.01 0.03 -0.02 0.05 0.08 -0.10 0.20 -0.01 0.01 -0.01 0.00 0.01 0.01 -0.08 -0.01 -0.11 -0.02 -0.00 0.02 0.01 0.09 -0.02 0.00 -0.00 -0.02 0.01 -0.01 0.00 -0.01 0.01 0.00 0.11 -0.09 -0.19 0.02 -0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.18 -0.04 0.09 0.01 -0.03 0.01 0.00 0.01 0.02 -0.12 0.06 -0.09 0.06 0.05 -0.10 -0.13 0.04 0.07 -0.00 0.01 0.00 -0.28 -0.05 -0.15 -0.04 -0.01 0.10 -0.00 -0.00 -0.05 -0.09 0.04 0.03 -0.01 -0.00 0.06 -0.02 0.01 0.05 -0.01 -0.02 0.01 -0.01 -0.01 0.00 -0.05 0.03 -0.07 -0.33 -0.02 0.59 -0.03 0.06 -0.26 -0.04 0.05 0.24 -0.00 0.00 0.01 0.03 0.02 0.01 0.00 0.00 0.00 0.03 -0.01 0.01 -0.00 0.01 0.01 -0.10 0.14 -0.08 0.09 0.01 -0.01 -0.02 -0.09 0.04 0.02 -0.13 -0.05 -0.00 0.38 0.20 0.01 -0.01 -0.01 -0.03 -0.22 -0.08 -0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.05 -0.06 0.02 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.06 -0.07 -0.04 -0.09 -0.06 -0.03 0.02 0.02 0.02 -0.00 -0.00 -0.00 -0.10 -0.01 -0.03 0.04 0.07 0.02 -0.10 0.04 -0.04 -0.01 -0.10 -0.03 -0.17 0.32 0.17 -0.07 0.49 0.21 0.01 -0.02 -0.04 -0.02 0.03 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.00 0.01 0.02 0.00 -0.00 0.01 0.16 -0.28 0.13 -0.08 -0.00 -0.12 -0.04 -0.01 -0.00 0.10 0.01 -0.04 0.03 -0.03 -0.06 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.00 -0.00 0.03 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.17 -0.15 -0.08 0.00 0.01 0.00 0.02 0.02 0.00 -0.12 0.11 0.03 0.12 -0.07 0.06 -0.00 -0.00 0.01 -0.12 0.17 0.06 0.17 -0.06 0.11 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.04 -0.08 -0.11 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.02 0.00 -0.02 -0.19 -0.16 -0.07 -0.22 -0.24 -0.09 0.04 0.12 -0.41 0.12 -0.07 -0.17 0.25 0.33 -0.24 0.29 0.18 -0.03 -0.00 0.01 -0.01 -0.04 0.00 0.10 -0.00 0.00 -0.00 -0.03 0.01 0.10 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.01 -0.01 0.02 -0.00 -0.02 -0.01 -0.00 0.01 0.00 -0.01 -0.00 0.04 0.02 0.02 0.01 0.03 0.00 0.01 -0.04 -0.04 0.00 0.00 -0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 -0.05 0.02 0.11 0.00 -0.02 0.01 -0.02 0.00 -0.00 -0.00 -0.01 -0.00 0.04 0.04 -0.02 0.02 -0.02 -0.11 0.01 0.01 -0.00 0.02 0.04 0.02 -0.01 -0.04 -0.11 0.03 -0.02 0.06 -0.00 -0.00 -0.00 -0.04 0.00 0.01 0.06 0.02 0.07 0.00 0.03 0.05 0.03 -0.02 -0.00 0.04 0.00 -0.06 0.01 0.01 -0.03 0.02 -0.01 -0.08 -0.00 -0.00 -0.04 0.02 -0.03 0.03 -0.16 0.02 0.61 -0.01 0.03 -0.05 -0.29 0.03 0.65 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.00 0.01 0.02 -0.11 -0.00 0.00 0.00 -0.01 -0.03 -0.02 0.06 -0.01 0.07 -0.08 0.04 -0.01 -0.03 -0.01 0.01 0.02 0.01 0.08 -0.07 0.06 -0.01 -0.03 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.02 -0.04 -0.04 0.06 0.01 0.01 0.01 -0.00 -0.01 -0.02 0.01 -0.00 0.01 -0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 0.01 0.05 -0.14 -0.27 -0.09 0.20 0.05 -0.24 -0.05 0.46 -0.12 -0.07 0.22 -0.18 -0.02 0.56 -0.07 -0.04 0.29 -0.00 -0.00 0.00 -0.02 0.01 0.10 0.00 0.00 -0.01 -0.05 0.00 0.10 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.05 0.02 0.02 -0.07 0.00 0.00 -0.01 -0.02 -0.01 0.05 0.04 0.02 -0.09 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.02 0.00 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.01 0.02 0.03 -0.02 -0.06 -0.00 0.05 0.02 0.13 0.07 -0.30 -0.23 -0.10 0.48 0.16 0.08 -0.34 -0.27 -0.13 0.57 -0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.01 0.01 0.00 -0.01 -0.00 -0.03 0.00 0.00 0.00 0.03 0.02 0.01 -0.00 -0.00 -0.00 0.03 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.03 0.00 -0.12 0.09 -0.17 0.03 0.01 -0.03 -0.01 0.03 0.00 -0.03 -0.09 0.05 0.01 0.01 -0.01 -0.03 0.05 0.07 -0.01 -0.00 0.01 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.02 -0.05 0.10 -0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 0.02 0.02 -0.07 -0.16 -0.05 0.09 0.03 -0.03 -0.00 0.00 0.01 -0.07 -0.20 0.00 0.20 0.17 0.00 -0.18 0.08 -0.04 0.01 0.01 0.01 0.35 0.03 0.11 -0.09 -0.11 -0.30 -0.00 0.01 0.04 0.07 -0.02 -0.02 0.03 0.01 -0.04 -0.04 -0.02 0.10 0.02 0.00 -0.05 -0.07 -0.03 0.14 -0.06 0.08 -0.09 -0.19 0.03 0.21 0.16 -0.18 0.01 0.18 0.02 0.47 -0.03 -0.03 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.04 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.02 -0.00 0.04 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.10 0.03 -0.15 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.02 0.01 0.02 0.00 -0.00 -0.02 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.50 -0.18 0.80 -0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.01 0.09 -0.04 0.15 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 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 -0.02 0.00 0.05 -0.00 0.00 0.01 0.00 0.00 0.00 0.05 -0.01 -0.16 0.01 0.00 -0.02 -0.02 0.00 0.06 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 -0.05 -0.30 0.03 0.92 -0.03 0.00 0.10 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 0.03 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.09 0.03 -0.15 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.10 0.04 -0.16 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.50 -0.17 0.81 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.02 -0.00 0.00 0.00 0.02 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 0.01 -0.01 -0.08 0.10 -0.15 0.02 -0.01 0.01 -0.06 -0.02 0.09 0.03 -0.02 -0.02 0.04 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.04 0.05 0.02 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.02 0.00 0.01 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.05 -0.00 -0.08 0.03 -0.07 -0.22 0.13 0.50 0.35 -0.46 -0.27 0.01 -0.04 0.02 0.04 -0.01 0.02 -0.16 -0.08 0.24 -0.09 0.00 0.31 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 0.01 -0.02 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.03 0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 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 0.01 0.04 -0.01 -0.11 -0.00 -0.00 0.00 0.01 -0.01 -0.02 -0.03 0.01 0.11 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.03 -0.04 -0.01 0.04 -0.00 0.05 -0.00 0.00 0.01 0.00 -0.02 -0.01 0.01 0.00 -0.02 0.01 0.00 -0.02 -0.01 -0.01 0.02 -0.01 -0.00 0.02 0.00 0.00 0.00 -0.21 0.03 0.66 -0.03 -0.01 0.11 0.23 -0.02 -0.64 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.09 -0.02 0.03 0.06 -0.02 -0.01 0.06 -0.08 -0.05 0.06 0.16 -0.00 -0.13 -0.01 0.08 0.00 -0.00 -0.00 0.05 0.02 -0.00 -0.01 -0.00 0.02 0.02 0.01 -0.06 0.03 0.01 -0.05 0.03 -0.01 0.02 -0.02 -0.01 0.05 -0.02 -0.01 0.05 -0.05 0.03 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.01 0.01 -0.01 -0.00 0.04 -0.01 -0.04 -0.03 0.00 0.01 -0.01 0.00 0.07 -0.07 -0.06 0.18 0.28 0.13 -0.17 -0.08 -0.31 -0.02 -0.01 -0.00 0.06 0.03 -0.00 -0.15 -0.06 0.33 -0.15 -0.07 0.33 0.14 0.07 -0.30 0.13 0.06 -0.28 -0.08 -0.19 -0.00 -0.04 0.01 0.10 -0.03 0.04 0.01 -0.03 -0.01 -0.10 -0.03 -0.26 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.02 0.02 -0.00 0.00 0.01 -0.01 -0.09 -0.01 0.07 0.16 -0.01 0.01 0.01 0.01 0.01 -0.01 0.03 -0.02 -0.00 -0.02 0.02 0.01 -0.03 -0.03 -0.02 0.08 -0.04 -0.01 0.07 -0.00 -0.00 -0.00 0.03 0.02 -0.07 0.02 0.01 -0.05 -0.07 0.02 0.05 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.07 -0.06 -0.06 -0.05 0.02 0.00 0.05 -0.04 0.04 0.03 -0.01 -0.06 -0.11 0.05 0.05 0.20 0.10 -0.46 0.18 0.09 -0.42 -0.18 -0.09 0.40 -0.15 -0.08 0.30 -0.09 -0.20 0.00 0.01 -0.00 -0.03 0.00 -0.00 -0.01 -0.00 0.00 0.02 0.01 -0.17 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.02 0.00 -0.07 0.03 0.03 -0.10 -0.07 0.05 0.06 0.11 -0.01 0.16 0.04 -0.09 -0.02 0.02 -0.05 -0.08 -0.04 -0.01 -0.03 -0.01 0.03 0.03 0.01 -0.05 0.03 0.00 -0.04 -0.05 0.02 -0.03 -0.02 -0.01 0.04 -0.00 -0.00 0.03 -0.06 0.01 0.03 0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 0.01 -0.01 0.00 -0.06 0.01 0.06 0.03 0.01 -0.02 0.01 -0.01 0.05 -0.04 -0.04 -0.31 -0.31 -0.17 0.25 0.08 0.46 -0.04 0.03 0.10 0.07 -0.10 -0.07 -0.13 -0.07 0.30 -0.11 -0.06 0.25 0.10 0.05 -0.24 0.09 0.06 -0.15 -0.07 -0.14 0.01 0.04 -0.00 -0.09 0.03 -0.06 -0.00 0.05 0.01 0.08 0.06 -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 -0.03 -0.02 0.08 0.04 0.02 -0.09 -0.00 0.00 -0.00 0.03 0.01 -0.07 -0.03 -0.01 0.08 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.01 0.00 0.01 0.01 0.02 -0.02 -0.01 0.19 0.10 -0.43 -0.25 -0.11 0.52 -0.18 -0.09 0.38 0.19 0.09 -0.41 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 -0.02 0.00 0.02 0.21 0.08 -0.11 -0.05 -0.01 0.03 0.06 0.05 -0.00 0.01 0.01 -0.00 -0.03 -0.02 -0.02 -0.02 -0.02 -0.01 0.19 -0.10 0.06 -0.12 0.18 -0.02 -0.01 0.00 -0.01 -0.10 0.12 -0.02 0.12 -0.09 0.04 -0.13 -0.12 0.06 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.07 -0.10 -0.05 0.00 -0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.08 0.02 -0.14 0.06 -0.03 0.12 0.01 0.16 0.05 0.04 0.02 0.01 -0.00 -0.00 0.16 -0.34 0.03 -0.31 0.12 -0.07 -0.28 0.05 -0.14 0.11 -0.31 -0.04 -0.16 -0.28 0.03 0.00 -0.00 -0.01 -0.01 -0.02 -0.00 0.02 0.01 0.01 -0.18 -0.19 0.07 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.03 -0.05 0.00 -0.02 0.01 0.03 0.24 0.10 -0.13 -0.06 -0.01 0.04 0.08 0.05 -0.00 -0.01 -0.00 -0.02 -0.04 -0.02 -0.03 0.01 0.02 0.02 -0.16 0.08 -0.05 0.11 -0.16 0.02 -0.02 0.00 -0.01 0.09 -0.10 0.02 -0.11 0.08 -0.03 -0.16 -0.15 0.07 -0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.08 0.04 0.00 -0.02 0.00 0.02 0.01 0.00 0.00 -0.00 0.00 -0.01 0.10 0.03 -0.17 0.05 -0.04 0.15 0.01 0.20 -0.05 -0.01 0.02 -0.01 -0.06 -0.02 -0.14 0.29 -0.02 0.26 -0.11 0.10 0.24 -0.05 0.12 -0.09 0.28 0.03 -0.19 -0.34 0.03 0.01 0.00 -0.01 -0.01 -0.02 -0.01 0.02 0.01 0.01 -0.21 -0.22 0.08 -0.02 -0.02 -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 0.05 -0.03 0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.01 -0.01 -0.00 -0.00 0.01 0.06 -0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.06 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.19 0.26 0.05 -0.04 -0.20 -0.01 0.00 0.00 0.00 -0.05 -0.17 -0.01 0.08 0.15 0.02 -0.07 0.02 -0.02 -0.00 -0.01 -0.00 -0.04 0.08 -0.00 -0.05 0.00 -0.05 -0.00 -0.01 -0.02 0.04 0.03 0.01 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.02 0.01 0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.34 -0.24 -0.09 -0.54 -0.22 -0.17 -0.11 0.43 -0.06 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.02 0.07 0.01 -0.01 0.01 0.01 -0.09 -0.02 -0.00 0.01 -0.00 0.02 0.01 -0.08 0.06 -0.14 -0.01 -0.02 0.02 0.15 -0.06 0.24 0.02 0.00 -0.01 0.01 0.01 0.01 -0.00 0.04 0.01 0.03 0.00 0.04 0.03 -0.02 0.01 -0.04 0.02 -0.02 -0.07 -0.07 0.03 0.02 0.00 0.00 0.01 -0.03 -0.00 -0.05 -0.08 -0.04 0.01 0.04 -0.00 -0.04 -0.03 -0.01 -0.06 0.04 -0.02 0.00 0.02 0.00 -0.12 -0.27 -0.15 -0.37 0.57 0.10 -0.00 -0.03 -0.06 0.17 0.12 0.02 0.03 0.05 0.00 0.09 0.08 0.03 0.18 0.03 0.09 -0.04 0.12 0.01 -0.09 -0.28 -0.00 0.06 -0.03 0.06 0.15 0.06 0.06 -0.02 -0.07 -0.00 -0.00 0.03 -0.01 -0.00 -0.00 -0.00 -0.02 -0.03 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.03 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.02 0.02 -0.04 0.01 0.01 0.02 0.05 -0.02 0.08 0.00 -0.01 -0.01 -0.09 -0.03 -0.04 -0.02 -0.10 -0.03 0.01 -0.00 0.02 -0.08 0.10 -0.02 0.10 -0.05 0.03 -0.03 -0.02 0.01 0.01 0.00 0.00 0.00 -0.01 -0.00 0.19 0.25 0.14 0.00 0.01 -0.00 -0.01 -0.01 -0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 -0.03 -0.09 -0.05 -0.13 0.19 0.03 -0.02 -0.01 -0.01 0.08 0.06 0.02 -0.12 -0.28 -0.13 -0.22 -0.19 -0.17 -0.45 -0.02 -0.21 0.07 -0.50 -0.07 -0.03 -0.09 0.00 0.02 -0.01 0.02 0.04 0.02 0.02 -0.01 -0.02 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 -0.00 0.00 -0.01 0.02 0.00 -0.00 0.01 0.01 -0.02 -0.01 -0.00 0.01 -0.00 0.01 0.00 -0.02 0.01 -0.03 -0.00 -0.00 0.01 0.04 -0.01 0.06 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 0.01 -0.09 -0.05 -0.03 -0.06 0.14 -0.03 -0.00 -0.00 -0.00 -0.05 -0.04 -0.02 0.09 0.07 0.03 0.25 -0.16 0.09 0.00 0.00 -0.00 -0.01 -0.08 -0.03 -0.11 0.16 0.01 -0.01 -0.01 -0.02 0.05 0.03 0.01 0.00 -0.00 -0.01 0.01 0.01 -0.00 0.01 0.00 0.01 -0.00 -0.01 -0.00 -0.02 -0.07 0.00 -0.54 0.10 -0.16 -0.60 -0.11 -0.19 0.03 0.19 -0.00 0.01 0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.01 0.01 0.00 0.01 -0.06 0.02 -0.02 0.07 0.03 0.04 -0.02 -0.08 -0.03 0.01 -0.00 0.00 -0.01 -0.07 -0.02 0.07 0.03 0.04 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.00 -0.03 0.04 -0.00 0.19 0.07 -0.03 -0.12 -0.04 0.02 0.11 0.42 0.15 -0.31 -0.20 -0.20 -0.38 -0.21 -0.22 0.12 0.49 0.17 -0.01 -0.02 -0.00 -0.01 -0.00 -0.00 -0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.06 -0.02 0.00 -0.00 0.00 0.01 -0.03 -0.01 -0.08 -0.05 0.04 -0.01 0.04 0.03 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 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.12 -0.00 0.08 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.18 0.03 -0.11 0.01 0.05 0.03 -0.06 0.10 -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 -0.08 0.62 0.19 -0.04 -0.01 -0.01 -0.02 0.01 -0.01 0.02 -0.03 0.01 0.47 0.46 -0.19 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 0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.09 -0.04 -0.03 0.06 -0.02 0.02 -0.00 -0.00 -0.00 -0.01 -0.08 -0.00 -0.05 0.05 -0.02 0.06 -0.00 0.02 0.01 0.00 -0.00 0.01 0.00 0.01 -0.03 0.04 -0.01 -0.02 -0.01 -0.00 0.02 0.02 0.00 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 0.01 0.01 0.57 0.03 0.18 0.06 -0.08 0.02 -0.43 0.62 -0.17 0.03 0.03 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.07 -0.00 0.04 -0.01 0.00 0.01 0.03 0.00 -0.02 0.00 -0.02 -0.01 -0.01 0.02 -0.04 -0.02 -0.02 0.00 0.04 -0.04 0.05 0.06 -0.00 -0.02 -0.00 0.02 0.01 -0.04 -0.00 -0.01 -0.05 0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.03 0.01 0.03 0.04 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.02 0.00 0.01 0.01 -0.00 0.00 0.01 -0.01 -0.01 -0.25 0.18 -0.07 0.19 -0.24 0.06 -0.40 -0.22 -0.03 0.55 0.34 0.00 0.01 0.09 -0.00 -0.21 -0.07 -0.14 -0.01 -0.01 -0.01 0.01 0.11 0.03 0.05 0.20 0.02 0.02 0.02 0.01 0.09 -0.01 0.03 0.06 -0.05 0.02 -0.00 -0.04 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.09 0.00 0.06 -0.01 0.01 -0.02 0.04 -0.00 -0.02 0.00 -0.03 -0.01 -0.02 0.03 -0.07 0.01 0.03 0.02 0.07 -0.06 0.11 -0.08 -0.02 -0.02 -0.00 -0.02 -0.01 0.03 -0.01 0.01 -0.03 0.01 0.00 0.01 0.02 0.01 0.01 -0.02 0.00 0.04 0.06 -0.01 -0.02 -0.00 -0.01 -0.00 0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 -0.02 -0.01 -0.34 0.23 -0.11 0.23 -0.28 0.10 0.46 0.25 0.00 -0.37 -0.22 0.02 -0.01 -0.02 0.00 0.24 0.06 0.15 0.01 0.02 0.02 0.01 -0.05 -0.00 0.06 0.24 0.02 0.04 0.02 0.02 0.06 -0.01 0.02 0.00 0.01 0.00 -0.01 -0.07 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.01 -0.01 -0.03 -0.02 0.00 0.06 0.02 0.04 0.02 0.02 -0.00 0.00 -0.00 -0.04 -0.01 -0.02 -0.00 -0.04 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.07 -0.03 0.01 0.16 0.11 0.01 0.06 0.55 0.14 0.41 0.16 0.22 -0.36 -0.13 -0.20 -0.04 -0.41 -0.11 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.02 0.01 -0.01 0.00 -0.01 0.00 0.02 0.00 0.02 -0.01 -0.01 -0.01 0.02 -0.02 -0.04 -0.09 -0.07 0.02 -0.01 0.04 0.15 0.23 0.16 0.04 0.05 0.02 0.04 0.04 0.02 0.00 -0.00 0.00 -0.00 -0.11 -0.03 -0.09 -0.03 -0.05 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.08 0.02 -0.03 0.04 -0.03 0.03 -0.12 -0.15 -0.08 -0.42 -0.31 -0.06 0.02 -0.14 -0.00 -0.23 -0.05 -0.09 -0.35 -0.25 -0.21 -0.13 -0.33 -0.13 0.01 0.18 0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.07 -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 0.03 -0.11 -0.04 -0.00 0.00 -0.01 -0.03 0.09 0.04 0.10 0.00 -0.06 -0.01 0.06 0.02 0.01 0.01 0.01 -0.01 0.01 -0.00 -0.02 -0.03 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.01 -0.00 0.01 0.00 0.01 0.00 0.01 -0.05 -0.03 0.03 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.04 0.01 0.04 -0.05 0.02 -0.06 0.13 -0.00 -0.00 0.01 0.02 0.03 0.04 0.01 -0.00 0.03 0.00 0.03 0.01 0.01 0.04 0.03 0.02 0.01 0.03 0.01 0.00 0.67 0.15 -0.00 -0.00 -0.00 -0.04 0.00 -0.01 -0.03 0.03 -0.01 -0.35 -0.56 0.10 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.05 0.01 0.04 -0.10 0.06 -0.07 0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.03 0.01 -0.03 0.01 0.01 -0.01 -0.10 0.01 0.05 0.01 -0.02 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.23 -0.14 0.07 -0.01 0.00 -0.00 0.00 0.01 0.00 0.03 0.03 -0.01 0.11 -0.05 0.04 0.07 -0.01 0.03 0.01 -0.01 0.00 -0.06 0.10 -0.02 -0.10 -0.01 -0.03 -0.03 0.03 -0.01 0.01 -0.00 -0.00 -0.04 -0.09 -0.04 0.22 -0.22 0.12 -0.15 -0.06 0.02 0.06 0.03 -0.01 0.00 0.05 0.01 -0.02 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.03 0.02 -0.01 0.09 -0.02 0.02 -0.69 0.05 -0.23 -0.26 0.22 -0.10 0.02 0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.02 -0.01 -0.01 0.02 0.00 0.02 -0.01 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 0.01 -0.06 -0.04 -0.00 0.02 -0.00 -0.02 -0.02 0.06 -0.01 0.01 -0.02 -0.00 0.03 -0.00 0.02 -0.10 -0.05 -0.03 0.03 -0.01 0.01 -0.00 -0.03 -0.01 -0.00 -0.01 0.00 0.05 -0.05 0.02 -0.02 0.03 -0.01 -0.02 0.02 -0.01 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.06 -0.00 -0.00 0.00 0.00 -0.02 0.06 0.01 -0.04 0.03 -0.04 0.30 0.13 -0.06 0.29 0.12 -0.02 0.00 -0.10 -0.03 0.05 0.00 0.01 -0.04 -0.03 -0.03 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.53 0.09 0.17 -0.53 -0.04 -0.17 0.18 -0.22 0.07 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.01 -0.10 -0.07 -0.01 -0.04 0.01 -0.02 -0.04 0.10 -0.02 0.01 -0.04 -0.00 0.05 -0.00 0.03 0.09 0.03 0.02 0.05 -0.01 0.02 -0.00 -0.05 -0.01 0.00 -0.00 -0.00 -0.02 0.02 -0.01 0.01 -0.02 0.01 -0.04 0.04 -0.01 -0.01 0.00 -0.00 -0.01 -0.02 -0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.04 -0.04 0.01 0.47 0.20 -0.09 0.54 0.23 -0.03 0.00 -0.16 -0.05 0.08 0.00 0.01 -0.07 -0.05 -0.04 0.01 0.01 0.00 0.00 0.01 0.00 -0.35 -0.06 -0.12 0.29 0.03 0.09 -0.14 0.16 -0.05 -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 -0.01 0.01 0.00 -0.01 -0.03 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.02 -0.01 0.00 0.02 0.01 0.00 0.01 0.00 -0.01 0.01 -0.02 0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.18 0.46 0.04 -0.01 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.11 -0.34 0.05 -0.30 -0.11 -0.10 0.01 -0.01 0.00 -0.29 -0.09 -0.09 0.13 -0.28 0.05 0.18 0.40 0.05 0.01 -0.00 -0.00 -0.06 0.08 -0.01 -0.01 0.04 0.01 -0.08 -0.03 0.02 -0.10 -0.03 0.01 0.00 0.02 0.00 -0.01 -0.00 -0.00 0.02 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.09 -0.09 -0.02 -0.19 -0.09 -0.06 -0.01 -0.09 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.11 0.05 0.01 -0.00 0.00 -0.05 0.16 0.07 -0.16 -0.06 0.09 0.01 -0.04 -0.03 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.04 -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 0.23 -0.10 -0.16 0.17 -0.26 -0.00 -0.01 0.00 0.02 0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.27 -0.07 0.02 0.00 0.01 -0.00 -0.00 -0.00 0.02 -0.02 0.01 -0.18 -0.78 -0.07 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.02 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 -0.00 0.01 -0.05 -0.02 -0.01 -0.01 0.00 -0.00 0.07 -0.04 0.02 0.00 0.13 0.03 -0.11 -0.02 -0.05 0.01 -0.00 0.00 -0.08 -0.00 -0.04 -0.03 0.09 0.01 0.01 -0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.18 -0.16 0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.09 0.11 -0.00 0.01 -0.03 -0.03 0.32 0.17 -0.01 0.13 -0.03 -0.03 -0.07 -0.43 -0.12 0.37 0.16 0.20 -0.34 -0.09 -0.18 -0.00 0.36 0.08 0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.02 -0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.12 -0.07 -0.12 -0.03 0.01 -0.00 -0.07 0.01 0.05 -0.08 0.09 0.07 -0.01 0.00 0.05 0.01 0.01 0.00 0.01 -0.01 0.03 0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.02 -0.01 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.05 -0.10 -0.05 0.01 -0.00 0.00 0.01 0.00 0.00 -0.02 0.02 -0.01 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 0.03 0.04 -0.01 -0.46 0.72 -0.02 0.12 -0.24 -0.11 -0.03 -0.01 -0.02 -0.03 -0.05 -0.00 0.01 0.11 0.03 -0.10 -0.04 -0.05 0.09 0.03 0.05 -0.00 -0.10 -0.02 0.05 -0.14 -0.07 -0.05 -0.01 -0.02 0.00 0.01 -0.00 -0.04 0.04 -0.01 -0.06 -0.09 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 0.01 0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.00 -0.07 -0.01 -0.00 -0.01 0.01 -0.01 0.10 -0.07 0.03 0.02 0.04 0.01 -0.03 -0.02 -0.02 -0.00 -0.00 -0.00 -0.09 -0.05 -0.05 0.02 0.10 0.03 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 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 -0.04 0.06 -0.00 0.46 0.25 -0.05 0.15 -0.11 -0.04 0.04 0.28 0.09 -0.27 -0.12 -0.16 0.39 0.12 0.21 -0.04 -0.45 -0.12 -0.00 0.03 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 0.07 0.02 -0.02 0.01 0.01 0.01 -0.01 -0.01 0.03 -0.04 -0.03 0.12 -0.16 0.01 0.01 0.00 -0.00 -0.01 0.03 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.02 0.01 0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.01 -0.01 -0.42 0.48 -0.07 -0.40 0.57 -0.11 -0.06 -0.03 0.02 -0.02 0.01 0.01 -0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.03 -0.01 -0.01 0.00 0.03 0.01 -0.01 0.10 0.03 -0.04 -0.01 -0.01 -0.04 0.00 -0.01 -0.01 0.01 -0.01 -0.03 -0.08 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.12 -0.04 0.07 0.02 -0.01 -0.00 -0.01 -0.20 -0.03 -0.08 0.10 0.07 0.03 0.02 -0.02 0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.16 -0.14 -0.14 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.06 0.26 0.02 0.17 -0.27 0.00 -0.17 0.35 0.11 -0.02 -0.01 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.24 0.49 -0.04 0.01 -0.00 0.00 -0.00 -0.01 0.00 0.02 -0.03 0.01 -0.32 -0.30 0.13 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 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 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.10 -0.06 -0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.21 -0.07 0.07 -0.08 0.11 -0.03 -0.00 0.00 -0.00 -0.14 0.12 -0.05 0.17 -0.07 0.06 -0.10 -0.15 -0.03 0.00 0.01 0.00 0.01 -0.02 -0.00 -0.04 0.04 -0.02 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.15 0.16 0.05 0.39 0.20 0.12 -0.29 0.66 -0.13 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.03 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.04 0.04 0.02 -0.00 -0.00 -0.00 0.10 -0.10 0.03 -0.09 -0.09 -0.06 0.06 0.12 0.05 0.00 -0.00 -0.00 0.04 0.11 0.05 -0.09 -0.08 -0.06 -0.01 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.08 -0.06 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.04 0.03 0.01 0.03 -0.05 0.04 0.22 0.12 -0.26 0.13 -0.32 -0.06 -0.05 0.44 0.08 -0.40 -0.03 -0.20 -0.28 0.01 -0.13 -0.06 0.35 0.05 -0.01 0.03 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 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 0.10 0.28 -0.01 -0.00 0.00 -0.00 -0.04 -0.11 -0.00 0.06 -0.04 -0.05 -0.07 -0.08 -0.04 0.01 -0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.00 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.02 0.01 0.01 -0.13 -0.14 0.05 -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 0.02 0.08 0.00 0.34 0.34 0.05 0.26 -0.41 0.38 -0.06 -0.04 -0.02 0.00 -0.00 0.00 0.01 -0.07 -0.01 0.07 0.01 0.04 0.04 -0.00 0.02 0.01 -0.05 -0.00 -0.12 0.30 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.17 -0.22 0.06 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.02 -0.01 -0.05 -0.06 0.00 -0.00 0.00 0.03 -0.01 0.01 -0.01 -0.02 -0.01 0.01 0.02 0.01 -0.00 -0.00 0.00 -0.01 0.02 0.00 -0.02 -0.01 -0.01 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 -0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.17 0.17 0.02 0.01 0.06 0.25 0.11 0.14 0.67 -0.26 0.53 0.07 -0.00 0.11 0.02 -0.09 -0.02 -0.04 -0.02 0.02 -0.00 -0.02 0.05 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 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 -0.06 -0.00 0.00 -0.00 0.00 0.01 0.04 0.00 -0.01 0.02 0.01 -0.02 -0.02 -0.04 0.00 0.02 0.02 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.01 0.01 0.00 0.03 0.02 -0.02 -0.00 -0.02 -0.00 0.02 0.01 0.01 -0.01 0.00 -0.00 0.03 0.01 0.01 0.00 -0.02 0.00 -0.02 0.00 -0.01 -0.01 -0.04 -0.00 0.45 0.40 0.05 -0.02 0.22 0.64 -0.03 -0.05 -0.26 0.10 -0.19 -0.03 -0.00 -0.05 -0.01 0.03 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.03 -0.00 0.04 -0.03 -0.03 -0.09 -0.01 -0.03 -0.09 -0.00 -0.03 -0.05 0.06 -0.02 0.06 0.07 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.02 0.00 0.01 -0.02 0.02 -0.00 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 0.02 0.01 0.00 -0.01 -0.01 0.04 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.11 0.12 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.02 -0.13 -0.00 0.14 0.03 0.04 0.00 -0.00 0.00 0.16 0.05 0.05 0.01 -0.10 0.01 -0.12 0.03 -0.04 0.01 0.02 0.00 -0.12 -0.17 -0.01 0.01 -0.08 -0.22 0.02 0.02 0.09 -0.05 0.07 0.01 0.00 0.02 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 -0.01 0.00 0.01 -0.53 -0.04 -0.17 -0.49 -0.01 -0.16 -0.27 0.30 -0.10 -0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 -0.00 0.00 0.00 -0.06 -0.10 -0.05 -0.04 0.09 0.00 0.10 -0.02 0.04 -0.00 -0.00 -0.00 0.15 0.03 0.07 -0.02 0.16 0.03 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.06 -0.10 -0.05 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.02 -0.00 0.01 -0.02 -0.03 0.03 0.04 0.08 -0.01 0.07 0.02 -0.11 -0.39 -0.14 -0.36 -0.20 -0.21 -0.40 -0.19 -0.23 -0.09 -0.45 -0.14 -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 0.04 -0.12 -0.06 -0.00 0.00 0.00 -0.06 -0.12 0.01 0.02 -0.19 -0.05 -0.02 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 0.30 0.09 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.10 0.25 -0.01 0.07 0.21 0.03 -0.00 0.03 0.16 -0.00 0.00 0.02 -0.01 0.02 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.13 -0.57 -0.05 0.01 -0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.35 -0.43 0.13 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.33 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 0.24 -0.02 0.16 0.18 0.04 -0.00 0.00 0.00 -0.13 -0.18 -0.04 0.04 -0.34 0.03 0.13 0.40 0.03 0.00 0.00 -0.00 0.01 0.02 -0.00 -0.03 0.03 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 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 -0.32 0.15 -0.11 0.15 -0.17 0.05 -0.37 0.24 -0.13 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 0.01 -0.02 -0.01 0.00 0.00 0.27 -0.23 0.08 -0.11 0.20 -0.01 -0.23 0.05 -0.10 -0.00 0.00 -0.00 0.23 -0.06 0.09 0.12 -0.20 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.26 0.23 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.02 0.20 0.16 0.17 -0.06 -0.00 -0.01 -0.17 -0.23 -0.13 0.21 0.23 0.16 -0.18 -0.23 -0.13 0.18 0.19 0.12 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 0.01 0.01 0.01 -0.20 0.07 -0.06 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.21 -0.16 0.07 0.34 -0.04 0.12 0.00 0.00 0.00 -0.30 0.02 -0.10 -0.24 0.18 -0.09 0.16 -0.02 0.05 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.42 -0.14 -0.13 0.36 0.09 0.12 0.11 -0.36 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 0.01 0.02 0.01 -0.01 0.00 0.00 -0.11 -0.18 -0.09 0.09 0.30 0.11 0.22 0.16 0.13 0.01 -0.00 0.00 -0.17 -0.16 -0.11 -0.09 -0.23 -0.09 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.05 0.11 0.05 0.01 0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.02 0.03 0.04 0.04 0.01 0.01 -0.47 -0.10 -0.39 -0.07 -0.19 0.26 -0.01 0.11 -0.04 0.28 0.04 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.01 0.02 0.01 -0.52 0.15 0.26 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 0.02 -0.00 -0.00 0.00 0.01 0.59 -0.14 -0.35 0.00 -0.02 -0.00 -0.00 0.01 0.00 0.00 0.01 0.00 0.09 -0.06 0.04 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.02 0.00 0.01 0.03 -0.01 0.01 -0.01 0.00 -0.00 -0.03 0.00 -0.01 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.21 -0.19 0.03 -0.12 0.10 -0.10 0.05 0.02 0.00 -0.05 -0.00 0.02 -0.01 -0.04 -0.01 -0.02 0.00 -0.01 0.00 -0.01 -0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 -0.02 -0.02 0.04 0.01 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 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.07 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 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 -0.16 0.32 -0.07 0.10 -0.15 0.91 -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 -0.02 -0.02 -0.06 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.15 -0.02 0.85 0.40 0.28 -0.11 -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 0.01 -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 0.04 -0.07 0.04 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -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 -0.41 0.82 -0.13 -0.03 0.05 -0.35 0.00 0.00 0.00 0.02 -0.04 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -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 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.08 0.01 -0.48 0.71 0.48 -0.16 0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -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 0.03 -0.08 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.02 0.04 -0.01 -0.00 0.00 -0.01 0.02 -0.01 0.01 -0.35 0.90 0.02 -0.01 0.03 0.00 0.22 -0.05 0.09 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.07 0.02 -0.03 -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 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.83 -0.18 0.32 0.01 -0.04 -0.00 -0.15 0.37 0.01 0.02 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.08 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.08 0.92 -0.07 -0.00 0.02 -0.00 -0.27 -0.21 -0.08 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.01 0.03 0.00 -0.07 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 0.10 -0.02 0.04 0.08 -0.21 -0.01 0.11 -0.29 -0.01 0.83 -0.18 0.35 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -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 -0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.07 -0.00 -0.03 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.35 0.07 -0.14 0.03 -0.09 -0.00 -0.31 0.80 0.04 0.28 -0.06 0.12 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 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 -0.06 -0.05 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.35 -0.03 -0.00 0.05 -0.00 0.72 0.54 0.22 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.09 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 -0.04 0.00 -0.08 0.99 -0.06 -0.03 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -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 0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 0.03 0.03 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.62 0.02 -0.38 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.46 -0.35 -0.36 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.05 -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 0.05 -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 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.58 0.01 -0.36 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.49 0.38 0.39 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 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 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 34.96885 34.96885 31.97207 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 409.99265 0.99997 -0.00676 -0.00414 0.00674 0.99997 -0.00466 0.00417 0.00463 0.99998 asymmetric 1 0.00915 0.00525 0.00363 0.19062 0.10932 0.07562 713128.4 17.51 24.41 36.41 41.68 54.48 65.84 76.67 105.49 132.61 159.56 180.63 211.96 250.32 279.79 297.64 345.29 353.71 378.64 438.35 457.47 483.94 526.90 543.72 573.51 586.20 604.08 629.41 641.99 705.62 729.86 764.15 848.41 854.66 898.18 915.65 935.84 940.22 972.78 993.99 1000.08 1028.53 1056.65 1087.40 1123.60 1184.62 1198.49 1200.93 1212.84 1229.95 1248.19 1271.67 1295.95 1305.23 1380.90 1394.58 1399.41 1405.59 1422.43 1485.81 1487.13 1540.74 1585.35 1586.36 1605.31 1642.13 1670.20 1679.84 1712.64 1733.83 1751.73 1754.48 1758.77 1795.40 1845.32 1851.16 1861.44 1880.70 1902.26 1918.56 1939.89 1967.11 1998.96 2030.03 2066.76 2083.35 2126.47 2147.50 2149.27 2191.21 2216.22 2284.18 2316.84 2330.12 2352.36 2419.09 4389.41 4442.20 4495.07 4531.50 4559.26 4577.39 4581.10 4603.02 4605.68 4612.87 4622.75 4670.13 4675.75 0.271616 0.294162 0.295106 0.213986 -2653.503043 -2653.480497 -2653.479553 -2653.560673 184.589 83.417 170.731 0.000 0.000 0.000 0.889 2.981 43.924 0.889 2.981 36.565 182.812 77.456 90.242 1 0.593 1.987 7.620 2 0.593 1.986 6.961 3 0.593 1.985 6.167 4 0.593 1.984 5.899 5 0.594 1.982 5.368 6 0.595 1.979 4.993 7 0.596 1.976 4.692 8 0.599 1.967 4.062 9 0.602 1.955 3.614 10 0.607 1.940 3.253 11 0.610 1.928 3.013 12 0.617 1.906 2.707 13 0.627 1.874 2.392 14 0.635 1.848 2.185 15 0.641 1.830 2.071 16 0.657 1.779 1.803 17 0.660 1.770 1.760 18 0.670 1.740 1.641 19 0.696 1.665 1.391 20 0.704 1.639 1.321 21 0.717 1.603 1.229 22 0.739 1.542 1.096 23 0.748 1.517 1.048 24 0.765 1.473 0.968 25 0.772 1.454 0.936 26 0.783 1.427 0.892 27 0.798 1.389 0.835 28 0.805 1.369 0.807 29 0.846 1.271 0.682 30 0.862 1.234 0.640 31 0.886 1.181 0.585 32 0.947 1.054 0.468 33 0.952 1.045 0.460 0.374273e-98 -98.426812 -226.636110 0.322016e+27 26.507878 61.036645 0.451370e+11 10.654533 24.532968 0.100000e+01 0.000000 0.000000 0.326301e+09 8.513618 19.603330 0.218639e+08 7.339727 16.900347 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7746589 1.514E-9 1.234E-5 0.2716162 0.2941621 -2653.4804968 -2653.4795527 -2653.5606725 -1.8390678,-2.0452229,3.8842907,-2.2648331,3.9224222,2.7580422 C01 [X(C17H13Cl3N4S1)] 0.128342 -0.237142 0.4158933 -0.6566426 0.0946018 0.2257782 0.048555 -0.082236 -0.0108071 0.1928976 -0.0327422 -0.1153046 -0.7320172 -0.0533245 0.3348454 -0.0837959 -0.089022 0.0447963 0.4464608 0.0385199 -0.2890902 -0.2646937 0.3158083 0.0158098 0.4064231 -0.7907741 -0.0157386 0.0512144 -0.0727028 -0.0658962 -0.2083073 -0.0271724 -0.0044925 -0.2661437 0.0310829 -0.1799333 -0.4439001 0.1422362 -0.4549826 -0.1019146 -0.1543635 0.1066188 -0.1575083 -0.5815148 0.2384826 0.1725692 0.3458478 -0.2811813 -0.7229653 0.5060408 -0.4099876 0.5031165 -1.2287865 0.1933128 -0.4396841 0.0546103 -0.6757889 -0.5577127 -0.3277298 0.0762303 -0.0618674 -0.2173972 -0.0337942 -0.0977728 -0.2320212 -0.0797819 -0.4652249 -0.0738291 -0.0194482 -0.0807473 -0.6190532 0.1591339 0.0039786 0.3025543 -0.443365 0.1201559 0.1972615 -0.119228 0.1124326 0.5559279 -0.1340912 -0.1672418 -0.2277693 0.2123776 0.5482179 -0.0904457 0.0191729 -0.0565372 0.0584717 -0.0507669 0.174141 -0.083054 0.1156096 0.3841918 -0.3149597 0.5373761 -0.0262295 0.4848152 0.0356511 0.9570254 -0.227882 0.9884283 -0.0222842 0.0206329 -0.067119 0.0587601 -0.0868801 0.0423021 -0.2540926 0.0496785 -0.0644576 -0.0245346 -0.0651966 -0.0313865 -0.0037589 0.0165415 -0.0174324 -0.0230497 -0.0163419 -0.0710176 -0.1203419 0.0297647 -0.0705891 -0.0795852 0.038825 -0.0208343 -0.0517147 -0.0541828 -0.0490048 0.1204548 -0.3784865 0.1816688 -0.5646602 0.9532671 -0.2091297 0.0307099 0.0729623 0.0255156 -0.3028522 0.0397555 0.0725063 0.0535166 0.0245934 -0.0378995 0.0989185 -0.0504974 -0.1296963 -0.2052193 -0.1016746 0.0674892 -0.1161349 -0.0148786 0.0566474 0.1047556 0.0422196 -0.1500432 0.2984009 0.4102515 -0.1398003 0.2029656 0.443522 -0.1973178 -0.1128177 -0.2619583 0.2016053 0.8570365 -0.0894125 -0.3898654 0.0676122 -0.0896711 0.039236 -0.3100205 0.0776734 0.1026119 0.0188175 0.1386358 -0.061974 0.0268682 -0.1138895 0.0957211 -0.0599964 -0.0326838 -0.0789318 0.9977738 0.0839093 -0.5693259 0.1018026 0.0658182 -0.0817575 -0.674307 -0.0685211 0.3541136 -0.2158796 0.1463387 0.0489688 0.1394153 -0.1857324 -0.0134039 0.0255288 -0.0271321 -0.0944805 -0.0401933 0.076102 -0.0515788 0.1259965 -0.2126983 -0.0248039 -0.0568524 0.0088565 -0.0938685 0.2618831 -0.4727159 -0.0449441 -0.5493516 1.0741349 0.0620157 -0.0608935 0.0967814 -0.009784 0.4353011 -0.0533002 0.1308586 0.0157893 0.1542958 -0.1669078 0.1179095 -0.1564877 0.2057474 0.0525913 -0.0572839 -0.0352575 -0.0588322 -0.013197 -0.0060639 0.0042042 0.0291784 -0.0351857 0.0915257 0.0143147 0.0254342 0.0753183 -0.0117269 0.0364955 0.0220192 0.0560407 0.0705042 -0.0493571 0.1157724 -0.0292485 0.0710362 0.0677152 0.0480568 0.0266365 0.0493929 0.066636 -0.0919384 0.0101378 -0.0054863 0.0197077 0.0360333 -0.052373 0.031192 -0.0254739 -0.0326578 0.0672791 0.0641083 0.0585938 0.0748363 0.0132531 -0.0053522 0.0715007 -0.0117559 0.0870383 0.1090861 -0.0258145 0.0483108 -0.0298275 0.0048264 0.0329081 0.0498463 0.0434141 0.0789842 0.091346 -0.0224124 0.0284613 -0.028867 0.000234 0.0357273 0.0486993 0.0436246 0.0991101 0.0447039 0.0540542 0.0358235 0.0587284 0.0210306 -0.0133374 0.0551107 -0.0196902 0.1097379 0.0856726 0.0353189 -0.02909 0.0265797 0.1254072 0.0526098 -0.0192003 0.066028 0.0767406 0.0672685 -0.0484068 0.041596 -0.0508186 -0.0231257 0.011747 0.0474313 0.0051299 0.1105285 0.0686764 -0.0303147 0.0185155 -0.018976 0.0402045 0.0220021 0.0229737 0.0104677 0.1226811 -0.0087761 0.0251003 0.0386622 0.0297832 0.0695761 0.0062905 0.0496081 -0.0066401 0.1200012 0.0704724 0.0089338 -0.033899 0.014398 0.0810073 0.0586082 -0.0337875 0.07232 0.0665473 337.6456804|-34.1336539|316.0132768|-26.4564474|-32.8342522|206.8258687 -0.000014719 -0.000000018 0.000004159 -0.000013425 -0.000001729 0.000008650 0.000005566 -0.000013630 -0.000001098 -0.000007609 -0.000001075 0.000006671 0.000026784 -0.000008164 -0.000047334 0.000005178 0.000007616 -0.000028176 0.000005875 0.000007133 0.000011849 -0.000016334 -0.000015103 0.000008148 -0.000026923 -0.000004217 0.000021730 -0.000012992 -0.000002652 0.000002094 0.000028810 0.000002618 0.000017021 -0.000003945 0.000003620 -0.000001753 -0.000000195 0.000003423 -0.000000654 0.000004551 -0.000010269 -0.000005376 -0.000026461 -0.000003460 0.000010926 -0.000009300 -0.000001626 0.000007685 -0.000015006 -0.000004010 0.000009239 -0.000006080 0.000022693 0.000011103 0.000039228 0.000006829 -0.000019735 0.000000252 -0.000002738 0.000004729 0.000037506 0.000008493 -0.000024428 -0.000008056 -0.000013645 0.000003852 0.000003220 -0.000011955 -0.000000571 -0.000013489 0.000041555 0.000003013 0.000002610 -0.000013745 0.000010795 -0.000001763 0.000001925 -0.000002705 0.000011964 0.000007969 0.000000558 0.000003597 -0.000001182 -0.000007615 0.000001149 0.000001247 0.000002568 0.000002300 -0.000000217 -0.000000480 -0.000001779 -0.000000390 -0.000000737 -0.000000169 0.000002463 -0.000002117 0.000001547 -0.000002125 -0.000001098 0.000000342 -0.000007429 -0.000003426 -0.000001203 0.000000623 0.000001517 0.000002083 0.000002560 -0.000000499 -0.000002202 0.000000272 0.000002088 -0.000000913 -0.000001660 -0.000000593 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF14 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imibenconazole_cis CONF148 gas 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 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2675.6574339010 38 38 38 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 -0.0485873413 0.000000 6.155527 0.000000 5.418628 11.340840 0.000000 3.873699 7.082121 6.530370 0.000000 5.774310 7.653257 9.007757 3.363754 0.000000 3.037813 7.588314 5.957830 2.687962 3.369304 0.000000 6.649943 7.542916 10.020977 3.870192 1.359912 4.563185 0.000000 7.755978 9.685008 10.140596 4.879255 2.193446 5.024270 2.262909 0.000000 4.434601 6.641304 8.224405 2.881609 1.456328 2.383946 2.462728 3.611430 0.000000 4.827948 6.056210 8.214930 1.851613 3.441152 4.082638 3.303653 4.999351 3.153005 0.000000 3.439384 6.964271 6.753942 1.788265 2.475459 1.272153 3.484885 4.331208 1.519738 2.891413 0.000000 4.453038 4.547472 8.683122 2.849234 4.078203 4.452149 3.948585 5.944630 3.397787 1.509103 3.374690 0.000000 3.692918 4.018809 8.108540 3.291494 5.151253 4.635914 5.237754 7.125656 4.193339 2.542353 3.836492 1.398702 0.000000 5.395468 4.020249 9.957452 4.000599 4.158772 5.235491 3.757307 5.970267 3.624266 2.510294 4.137021 1.398340 2.407009 0.000000 2.739950 8.217151 4.551774 2.977644 4.613462 1.407764 5.739331 6.084304 3.715753 4.668796 2.340926 5.107417 5.009117 6.123029 0.000000 4.092578 2.727322 8.919869 4.614022 6.083735 5.536917 6.141578 8.143626 5.018205 3.819573 4.867025 2.426363 1.390179 2.785993 5.946614 0.000000 5.687678 2.726481 10.641671 5.151263 5.268245 6.054615 4.935073 7.151630 4.554172 3.802348 5.112753 2.430239 2.789097 1.394158 6.920326 2.423041 0.000000 6.569474 8.985809 9.109668 4.086575 1.351484 3.770140 2.212732 1.320107 2.531303 4.504396 3.199413 5.337552 6.371395 5.493807 4.897233 7.364290 6.618554 0.000000 1.754414 7.753431 4.011910 3.535058 5.653437 2.454431 6.677736 7.320068 4.552549 5.044292 3.205090 5.190223 4.709414 6.286768 1.403001 5.468924 6.885315 6.134721 0.000000 4.027109 9.575175 4.017907 3.655678 5.192567 2.432171 6.331303 6.221775 4.617400 5.484085 3.284310 6.188145 6.189923 7.240697 1.398981 7.227620 8.154877 5.139026 2.402642 0.000000 5.104141 1.758297 10.159248 5.386687 6.121287 6.174526 6.001985 8.142757 5.161301 4.297931 5.411032 2.789190 2.400995 2.399721 6.830031 1.393137 1.390097 7.460585 6.514521 8.136004 0.000000 2.711450 8.736738 2.720239 4.522605 6.920894 3.727905 7.928422 8.448038 5.899707 6.085391 4.491015 6.293872 5.674086 7.481034 2.435629 6.402393 8.059821 7.302629 1.390639 2.785144 7.569157 0.000000 4.537209 10.397147 2.729198 4.612954 6.543987 3.711682 7.633077 7.505643 5.947995 6.452339 4.545353 7.141146 6.957281 8.301164 2.431403 7.965239 9.173189 6.479418 2.782928 1.389594 9.010129 2.421692 0.000000 4.004587 10.008998 1.757046 4.970459 7.288357 4.200968 8.334351 8.514552 6.477125 6.705040 5.021574 7.174974 6.721574 8.394648 2.794736 7.591841 9.118514 7.435335 2.396092 2.397391 8.747208 1.390088 1.391138 0.000000 7.731852 8.838707 10.606558 4.702824 2.093170 5.344576 1.323488 1.360886 3.497531 4.318684 4.389333 5.169105 6.469364 5.011839 6.458522 7.432030 6.199993 2.095580 7.544040 6.809150 7.303682 8.729707 8.094382 8.958506 0.000000 4.509206 6.905920 8.369243 3.774077 2.091955 2.423523 3.212957 4.005961 1.090117 4.201476 2.114845 4.266245 4.895082 4.371004 3.827043 5.534463 5.077183 2.820335 4.663225 4.737854 5.605498 6.025084 6.082456 6.614357 4.106337 0.000000 4.482518 5.652278 8.782133 3.119278 2.060582 3.144294 2.509447 4.223621 1.087920 2.803743 2.167856 2.642866 3.515757 2.618899 4.379633 4.199267 3.481921 3.352434 4.963488 5.428672 4.172557 6.321552 6.693285 7.061144 3.764944 1.771185 0.000000 5.630611 6.514694 8.966314 2.439377 2.816109 4.385814 2.363120 4.148885 2.959532 1.088341 3.120627 2.156079 3.436710 2.599717 5.178409 4.581245 3.992079 3.856949 5.770298 5.895919 4.787479 6.877740 6.979372 7.403785 3.320064 4.038165 2.647939 0.000000 5.402096 6.523286 8.296746 2.328017 4.369085 4.888240 4.107578 5.660952 4.206786 1.093537 3.775334 2.156039 2.905376 3.188371 5.246134 4.198303 4.403928 5.307078 5.522396 5.925503 4.794267 6.383579 6.732180 6.928175 4.954392 5.261920 3.896383 1.763904 0.000000 3.225432 4.866774 7.164130 2.986117 5.494653 4.432101 5.728661 7.402028 4.522331 2.756294 3.792266 2.153511 1.083459 3.391689 4.503010 2.139623 3.872329 6.592502 4.051454 5.604383 3.380556 4.847520 6.209492 5.870563 6.883417 5.224409 4.070399 3.801956 2.911152 0.000000 6.168548 4.872859 10.531332 4.258106 3.708566 5.500537 3.014904 5.276055 3.545463 2.699341 4.323434 2.151571 3.391411 1.084823 6.514386 3.870752 2.146541 4.993746 6.884068 7.524338 3.382055 8.119405 8.669252 8.921495 4.189723 4.325972 2.608256 2.329352 3.391365 4.290508 0.000000 4.017601 2.861305 8.731180 5.251872 6.990369 6.009960 7.147484 9.079922 5.834880 4.694809 5.517939 3.409355 2.154336 3.868365 6.225347 1.082412 3.400331 8.232669 5.512963 7.510297 2.150147 6.277699 8.098143 7.543619 8.434632 6.266713 5.098680 5.544681 4.977731 2.472333 4.953093 0.000000 6.615389 2.863371 11.655295 6.070456 5.697176 6.836195 5.235062 7.453378 5.115827 4.668022 5.897156 3.412954 3.871483 2.158411 7.805380 3.401657 1.082413 7.020846 7.833641 9.035357 2.148716 9.046471 10.109935 10.102302 6.432782 5.538528 4.029240 4.666883 5.280763 4.954657 2.481095 4.290124 0.000000 6.408831 9.485081 8.566866 4.341967 2.137777 3.430117 3.239737 2.148882 2.854874 5.127468 3.236659 5.936258 6.811945 6.216684 4.467078 7.797177 7.283371 1.079360 5.787792 4.550392 7.996163 6.891589 5.880622 6.916145 3.154198 2.853482 3.853696 4.646286 5.932991 6.920316 5.841348 8.578991 7.736822 0.000000 4.878633 10.085163 4.877622 3.845621 4.789775 2.636372 5.945728 5.490593 4.493014 5.615890 3.358599 6.474598 6.696140 7.427179 2.139324 7.792951 8.437216 4.480014 3.381101 1.083356 8.587501 3.868441 2.148651 3.383315 6.236295 4.598831 5.430695 5.834803 6.092016 6.216974 7.556722 8.193491 9.253220 3.797121 0.000000 2.840363 8.631015 2.865063 5.232822 7.757417 4.599427 8.709361 9.391776 6.647504 6.625933 5.288817 6.654624 5.829191 7.841318 3.412501 6.385420 8.276385 8.242161 2.147939 3.866303 7.614048 1.081168 3.403225 2.154444 9.589001 6.768947 6.941059 7.505929 6.864371 4.959493 8.583958 6.079657 9.275965 7.877070 4.949578 0.000000 5.619118 11.443859 2.869600 5.376519 7.162215 4.582858 8.236430 7.853330 6.731358 7.221444 5.377600 8.035392 7.924740 9.195921 3.411988 8.982262 10.132042 6.923183 3.864884 2.152653 10.022760 3.399913 1.081968 2.149965 8.551986 6.867466 7.541544 7.677324 7.436714 7.166505 9.497078 9.134828 11.060170 6.265367 2.485019 4.294896 0.000000 8.663607 9.287077 11.518031 5.486271 3.133629 6.380793 2.101835 2.152433 4.485294 4.859934 5.371961 5.703861 7.065076 5.423059 7.461024 8.000603 6.589259 3.136884 8.515790 7.788128 7.782363 9.680757 9.038229 9.900673 1.079207 5.121227 4.606374 3.791268 5.349169 7.529041 4.485258 9.036880 6.721474 4.166679 7.206520 10.521848 9.462350 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1906229 0.1093187 0.0756156 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= 660 RedAO= T EigKep= 1.08D-06 NBF= 660 NBsUse= 659 1.00D-06 EigRej= 7.80D-07 NBFU= 659 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= 655 655 655 655 655 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77465891649 -2653.77465891694 -0.000000000451 -2653.77465892 2 2.646277190959e+03 -1.161178396253e+04 3.636123266093e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. PT1268.100S Thu Jul 22 09:51:22 2021 GINC-DEPAZ01 PAULAPLA 22-Jul-2021 0 Wavefunction imibenconazole_cis CONF148 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7746589 RMSD=2.225e-10 Dipole=0.128342,-0.237142,0.4158933 Quadrupole=-1.8390678,-2.045223,3.8842907,-2.2648333,3.9224223,2.7580423 PG=C01 [X(C17H13Cl3N4S1)] 0 0.327999031 1.9533777492 -1.567688119 0 6.0501360769 -0.2801577695 -1.1689587626 0 -3.90381047 5.0797883857 -0.2719729061 0 -0.4782582107 -0.1646521862 1.5738789958 0 -0.7715827338 -3.3322490986 0.4806582736 0 -1.5327785368 -0.3506835802 -0.8915862757 0 0.0024576144 -3.9998549982 1.3776111628 0 -2.1296512923 -4.7543466628 1.452508467 0 -0.2324212471 -2.279045226 -0.3684338273 0 1.0634652953 -0.9800665569 2.1956982543 0 -0.7902670168 -0.9084634855 -0.0221433046 0 2.2932954641 -0.7839231948 1.343384432 0 2.6731113049 0.477611854 0.8736653816 0 3.0901659497 -1.8881274132 1.0254469329 0 -2.0622027003 0.9385854188 -0.6933553373 0 3.8224751952 0.6386304678 0.1083988601 0 4.24614834 -1.7422697354 0.2598712249 0 -2.0381564008 -3.7992062727 0.5458561159 0 -1.3296465733 2.0924517909 -1.0101598214 0 -3.3814815407 1.0960121618 -0.2553290283 0 4.6008103883 -0.4767865397 -0.1930478412 0 -1.8868884292 3.3603587459 -0.884578231 0 -3.9522778612 2.3554125367 -0.1172171287 0 -3.1968011999 3.4795300777 -0.4348318138 0 -0.8586697842 -4.8383939042 1.931625143 0 -0.4924381311 -2.4776956446 -1.4082817563 0 0.8504184968 -2.3041901091 -0.2664720236 0 0.868847017 -2.0369309372 2.3678810227 0 1.1837129083 -0.4976713584 3.1696896836 0 2.0542102335 1.3408873038 1.0872055845 0 2.7996114594 -2.874902717 1.3699673124 0 4.1108060286 1.6158001271 -0.2571414444 0 4.8590053745 -2.5998771473 0.0138360811 0 -2.8339463927 -3.4177419831 -0.0756113351 0 -3.9575426043 0.2089211464 -0.021058929 0 -1.3045168309 4.2367237715 -1.1330779908 0 -4.9715686059 2.4637996654 0.2291268928 0 -0.5588000009 -5.5332995745 2.7009580025 Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF14 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 imibenconazole_cis CONF148 gas 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 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2675.6574339010 38 38 38 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 -0.0485873413 0.000000 6.155527 0.000000 5.418628 11.340840 0.000000 3.873699 7.082121 6.530370 0.000000 5.774310 7.653257 9.007757 3.363754 0.000000 3.037813 7.588314 5.957830 2.687962 3.369304 0.000000 6.649943 7.542916 10.020977 3.870192 1.359912 4.563185 0.000000 7.755978 9.685008 10.140596 4.879255 2.193446 5.024270 2.262909 0.000000 4.434601 6.641304 8.224405 2.881609 1.456328 2.383946 2.462728 3.611430 0.000000 4.827948 6.056210 8.214930 1.851613 3.441152 4.082638 3.303653 4.999351 3.153005 0.000000 3.439384 6.964271 6.753942 1.788265 2.475459 1.272153 3.484885 4.331208 1.519738 2.891413 0.000000 4.453038 4.547472 8.683122 2.849234 4.078203 4.452149 3.948585 5.944630 3.397787 1.509103 3.374690 0.000000 3.692918 4.018809 8.108540 3.291494 5.151253 4.635914 5.237754 7.125656 4.193339 2.542353 3.836492 1.398702 0.000000 5.395468 4.020249 9.957452 4.000599 4.158772 5.235491 3.757307 5.970267 3.624266 2.510294 4.137021 1.398340 2.407009 0.000000 2.739950 8.217151 4.551774 2.977644 4.613462 1.407764 5.739331 6.084304 3.715753 4.668796 2.340926 5.107417 5.009117 6.123029 0.000000 4.092578 2.727322 8.919869 4.614022 6.083735 5.536917 6.141578 8.143626 5.018205 3.819573 4.867025 2.426363 1.390179 2.785993 5.946614 0.000000 5.687678 2.726481 10.641671 5.151263 5.268245 6.054615 4.935073 7.151630 4.554172 3.802348 5.112753 2.430239 2.789097 1.394158 6.920326 2.423041 0.000000 6.569474 8.985809 9.109668 4.086575 1.351484 3.770140 2.212732 1.320107 2.531303 4.504396 3.199413 5.337552 6.371395 5.493807 4.897233 7.364290 6.618554 0.000000 1.754414 7.753431 4.011910 3.535058 5.653437 2.454431 6.677736 7.320068 4.552549 5.044292 3.205090 5.190223 4.709414 6.286768 1.403001 5.468924 6.885315 6.134721 0.000000 4.027109 9.575175 4.017907 3.655678 5.192567 2.432171 6.331303 6.221775 4.617400 5.484085 3.284310 6.188145 6.189923 7.240697 1.398981 7.227620 8.154877 5.139026 2.402642 0.000000 5.104141 1.758297 10.159248 5.386687 6.121287 6.174526 6.001985 8.142757 5.161301 4.297931 5.411032 2.789190 2.400995 2.399721 6.830031 1.393137 1.390097 7.460585 6.514521 8.136004 0.000000 2.711450 8.736738 2.720239 4.522605 6.920894 3.727905 7.928422 8.448038 5.899707 6.085391 4.491015 6.293872 5.674086 7.481034 2.435629 6.402393 8.059821 7.302629 1.390639 2.785144 7.569157 0.000000 4.537209 10.397147 2.729198 4.612954 6.543987 3.711682 7.633077 7.505643 5.947995 6.452339 4.545353 7.141146 6.957281 8.301164 2.431403 7.965239 9.173189 6.479418 2.782928 1.389594 9.010129 2.421692 0.000000 4.004587 10.008998 1.757046 4.970459 7.288357 4.200968 8.334351 8.514552 6.477125 6.705040 5.021574 7.174974 6.721574 8.394648 2.794736 7.591841 9.118514 7.435335 2.396092 2.397391 8.747208 1.390088 1.391138 0.000000 7.731852 8.838707 10.606558 4.702824 2.093170 5.344576 1.323488 1.360886 3.497531 4.318684 4.389333 5.169105 6.469364 5.011839 6.458522 7.432030 6.199993 2.095580 7.544040 6.809150 7.303682 8.729707 8.094382 8.958506 0.000000 4.509206 6.905920 8.369243 3.774077 2.091955 2.423523 3.212957 4.005961 1.090117 4.201476 2.114845 4.266245 4.895082 4.371004 3.827043 5.534463 5.077183 2.820335 4.663225 4.737854 5.605498 6.025084 6.082456 6.614357 4.106337 0.000000 4.482518 5.652278 8.782133 3.119278 2.060582 3.144294 2.509447 4.223621 1.087920 2.803743 2.167856 2.642866 3.515757 2.618899 4.379633 4.199267 3.481921 3.352434 4.963488 5.428672 4.172557 6.321552 6.693285 7.061144 3.764944 1.771185 0.000000 5.630611 6.514694 8.966314 2.439377 2.816109 4.385814 2.363120 4.148885 2.959532 1.088341 3.120627 2.156079 3.436710 2.599717 5.178409 4.581245 3.992079 3.856949 5.770298 5.895919 4.787479 6.877740 6.979372 7.403785 3.320064 4.038165 2.647939 0.000000 5.402096 6.523286 8.296746 2.328017 4.369085 4.888240 4.107578 5.660952 4.206786 1.093537 3.775334 2.156039 2.905376 3.188371 5.246134 4.198303 4.403928 5.307078 5.522396 5.925503 4.794267 6.383579 6.732180 6.928175 4.954392 5.261920 3.896383 1.763904 0.000000 3.225432 4.866774 7.164130 2.986117 5.494653 4.432101 5.728661 7.402028 4.522331 2.756294 3.792266 2.153511 1.083459 3.391689 4.503010 2.139623 3.872329 6.592502 4.051454 5.604383 3.380556 4.847520 6.209492 5.870563 6.883417 5.224409 4.070399 3.801956 2.911152 0.000000 6.168548 4.872859 10.531332 4.258106 3.708566 5.500537 3.014904 5.276055 3.545463 2.699341 4.323434 2.151571 3.391411 1.084823 6.514386 3.870752 2.146541 4.993746 6.884068 7.524338 3.382055 8.119405 8.669252 8.921495 4.189723 4.325972 2.608256 2.329352 3.391365 4.290508 0.000000 4.017601 2.861305 8.731180 5.251872 6.990369 6.009960 7.147484 9.079922 5.834880 4.694809 5.517939 3.409355 2.154336 3.868365 6.225347 1.082412 3.400331 8.232669 5.512963 7.510297 2.150147 6.277699 8.098143 7.543619 8.434632 6.266713 5.098680 5.544681 4.977731 2.472333 4.953093 0.000000 6.615389 2.863371 11.655295 6.070456 5.697176 6.836195 5.235062 7.453378 5.115827 4.668022 5.897156 3.412954 3.871483 2.158411 7.805380 3.401657 1.082413 7.020846 7.833641 9.035357 2.148716 9.046471 10.109935 10.102302 6.432782 5.538528 4.029240 4.666883 5.280763 4.954657 2.481095 4.290124 0.000000 6.408831 9.485081 8.566866 4.341967 2.137777 3.430117 3.239737 2.148882 2.854874 5.127468 3.236659 5.936258 6.811945 6.216684 4.467078 7.797177 7.283371 1.079360 5.787792 4.550392 7.996163 6.891589 5.880622 6.916145 3.154198 2.853482 3.853696 4.646286 5.932991 6.920316 5.841348 8.578991 7.736822 0.000000 4.878633 10.085163 4.877622 3.845621 4.789775 2.636372 5.945728 5.490593 4.493014 5.615890 3.358599 6.474598 6.696140 7.427179 2.139324 7.792951 8.437216 4.480014 3.381101 1.083356 8.587501 3.868441 2.148651 3.383315 6.236295 4.598831 5.430695 5.834803 6.092016 6.216974 7.556722 8.193491 9.253220 3.797121 0.000000 2.840363 8.631015 2.865063 5.232822 7.757417 4.599427 8.709361 9.391776 6.647504 6.625933 5.288817 6.654624 5.829191 7.841318 3.412501 6.385420 8.276385 8.242161 2.147939 3.866303 7.614048 1.081168 3.403225 2.154444 9.589001 6.768947 6.941059 7.505929 6.864371 4.959493 8.583958 6.079657 9.275965 7.877070 4.949578 0.000000 5.619118 11.443859 2.869600 5.376519 7.162215 4.582858 8.236430 7.853330 6.731358 7.221444 5.377600 8.035392 7.924740 9.195921 3.411988 8.982262 10.132042 6.923183 3.864884 2.152653 10.022760 3.399913 1.081968 2.149965 8.551986 6.867466 7.541544 7.677324 7.436714 7.166505 9.497078 9.134828 11.060170 6.265367 2.485019 4.294896 0.000000 8.663607 9.287077 11.518031 5.486271 3.133629 6.380793 2.101835 2.152433 4.485294 4.859934 5.371961 5.703861 7.065076 5.423059 7.461024 8.000603 6.589259 3.136884 8.515790 7.788128 7.782363 9.680757 9.038229 9.900673 1.079207 5.121227 4.606374 3.791268 5.349169 7.529041 4.485258 9.036880 6.721474 4.166679 7.206520 10.521848 9.462350 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1906229 0.1093187 0.0756156 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= 660 RedAO= T EigKep= 1.08D-06 NBF= 660 NBsUse= 659 1.00D-06 EigRej= 7.80D-07 NBFU= 659 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= 655 655 655 655 655 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77465891650 -2653.77465891692 -0.000000000418 -2653.77465892 2 2.646277190959e+03 -1.161178396253e+04 3.636123266093e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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 4.0620 305.23 0.0082 0.000 105 106 0.68148 -2653.62538496 2 Singlet-A 4.6908 264.31 0.0231 0.000 102 109 0.20823 102 110 0.13399 105 107 -0.11209 105 108 0.59883 105 110 0.16892 3 Singlet-A 4.7346 261.87 0.0519 0.000 104 106 0.67169 4 Singlet-A 4.8786 254.14 0.0045 0.000 105 107 0.66954 105 108 0.11869 5 Singlet-A 4.9889 248.52 0.0499 0.000 101 107 -0.23527 103 106 0.37963 103 107 -0.14348 104 108 -0.21974 104 109 -0.22747 104 110 0.28199 105 107 0.14460 105 110 0.20786 6 Singlet-A 5.0530 245.37 0.0030 0.000 102 106 -0.13863 103 106 0.44226 104 106 -0.13364 104 107 -0.22651 104 110 -0.12890 105 108 0.16010 105 109 0.11740 105 110 -0.33265 7 Singlet-A 5.0860 243.78 0.1400 0.000 102 106 0.44017 104 107 -0.18709 105 109 0.43688 105 110 0.19901 8 Singlet-A 5.1276 241.80 0.0130 0.000 101 107 -0.15228 103 106 -0.13592 104 107 0.23790 104 108 -0.13496 104 110 0.26081 105 108 0.15485 105 109 0.37371 105 110 -0.32653 9 Singlet-A 5.1524 240.63 0.0508 0.000 102 106 0.43907 103 107 -0.13608 104 108 -0.14553 104 109 -0.13311 105 109 -0.24886 105 110 -0.33702 10 Singlet-A 5.2079 238.07 0.0359 0.000 102 106 0.24735 103 106 0.25509 103 107 0.31066 104 107 0.43105 104 108 0.15726 PT42730.600S Thu Jul 22 10:35:56 2021 GINC-DEPAZ01 PAULAPLA 22-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF148 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7746589 RMSD=2.438e-10 PG=C01 [X(C17H13Cl3N4S1)] 0 0.327999031 1.9533777492 -1.567688119 0 6.0501360769 -0.2801577695 -1.1689587626 0 -3.90381047 5.0797883857 -0.2719729061 0 -0.4782582107 -0.1646521862 1.5738789958 0 -0.7715827338 -3.3322490986 0.4806582736 0 -1.5327785368 -0.3506835802 -0.8915862757 0 0.0024576144 -3.9998549982 1.3776111628 0 -2.1296512923 -4.7543466628 1.452508467 0 -0.2324212471 -2.279045226 -0.3684338273 0 1.0634652953 -0.9800665569 2.1956982543 0 -0.7902670168 -0.9084634855 -0.0221433046 0 2.2932954641 -0.7839231948 1.343384432 0 2.6731113049 0.477611854 0.8736653816 0 3.0901659497 -1.8881274132 1.0254469329 0 -2.0622027003 0.9385854188 -0.6933553373 0 3.8224751952 0.6386304678 0.1083988601 0 4.24614834 -1.7422697354 0.2598712249 0 -2.0381564008 -3.7992062727 0.5458561159 0 -1.3296465733 2.0924517909 -1.0101598214 0 -3.3814815407 1.0960121618 -0.2553290283 0 4.6008103883 -0.4767865397 -0.1930478412 0 -1.8868884292 3.3603587459 -0.884578231 0 -3.9522778612 2.3554125367 -0.1172171287 0 -3.1968011999 3.4795300777 -0.4348318138 0 -0.8586697842 -4.8383939042 1.931625143 0 -0.4924381311 -2.4776956446 -1.4082817563 0 0.8504184968 -2.3041901091 -0.2664720236 0 0.868847017 -2.0369309372 2.3678810227 0 1.1837129083 -0.4976713584 3.1696896836 0 2.0542102335 1.3408873038 1.0872055845 0 2.7996114594 -2.874902717 1.3699673124 0 4.1108060286 1.6158001271 -0.2571414444 0 4.8590053745 -2.5998771473 0.0138360811 0 -2.8339463927 -3.4177419831 -0.0756113351 0 -3.9575426043 0.2089211464 -0.021058929 0 -1.3045168309 4.2367237715 -1.1330779908 0 -4.9715686059 2.4637996654 0.2291268928 0 -0.5588000009 -5.5332995745 2.7009580025 Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF14 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imibenconazole_cis CONF148 gas 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 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1274 A 1124 A 1124 1658 1274 105 105 2675.6574339010 38 38 38 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 -0.0485873413 0.000000 6.155527 0.000000 5.418628 11.340840 0.000000 3.873699 7.082121 6.530370 0.000000 5.774310 7.653257 9.007757 3.363754 0.000000 3.037813 7.588314 5.957830 2.687962 3.369304 0.000000 6.649943 7.542916 10.020977 3.870192 1.359912 4.563185 0.000000 7.755978 9.685008 10.140596 4.879255 2.193446 5.024270 2.262909 0.000000 4.434601 6.641304 8.224405 2.881609 1.456328 2.383946 2.462728 3.611430 0.000000 4.827948 6.056210 8.214930 1.851613 3.441152 4.082638 3.303653 4.999351 3.153005 0.000000 3.439384 6.964271 6.753942 1.788265 2.475459 1.272153 3.484885 4.331208 1.519738 2.891413 0.000000 4.453038 4.547472 8.683122 2.849234 4.078203 4.452149 3.948585 5.944630 3.397787 1.509103 3.374690 0.000000 3.692918 4.018809 8.108540 3.291494 5.151253 4.635914 5.237754 7.125656 4.193339 2.542353 3.836492 1.398702 0.000000 5.395468 4.020249 9.957452 4.000599 4.158772 5.235491 3.757307 5.970267 3.624266 2.510294 4.137021 1.398340 2.407009 0.000000 2.739950 8.217151 4.551774 2.977644 4.613462 1.407764 5.739331 6.084304 3.715753 4.668796 2.340926 5.107417 5.009117 6.123029 0.000000 4.092578 2.727322 8.919869 4.614022 6.083735 5.536917 6.141578 8.143626 5.018205 3.819573 4.867025 2.426363 1.390179 2.785993 5.946614 0.000000 5.687678 2.726481 10.641671 5.151263 5.268245 6.054615 4.935073 7.151630 4.554172 3.802348 5.112753 2.430239 2.789097 1.394158 6.920326 2.423041 0.000000 6.569474 8.985809 9.109668 4.086575 1.351484 3.770140 2.212732 1.320107 2.531303 4.504396 3.199413 5.337552 6.371395 5.493807 4.897233 7.364290 6.618554 0.000000 1.754414 7.753431 4.011910 3.535058 5.653437 2.454431 6.677736 7.320068 4.552549 5.044292 3.205090 5.190223 4.709414 6.286768 1.403001 5.468924 6.885315 6.134721 0.000000 4.027109 9.575175 4.017907 3.655678 5.192567 2.432171 6.331303 6.221775 4.617400 5.484085 3.284310 6.188145 6.189923 7.240697 1.398981 7.227620 8.154877 5.139026 2.402642 0.000000 5.104141 1.758297 10.159248 5.386687 6.121287 6.174526 6.001985 8.142757 5.161301 4.297931 5.411032 2.789190 2.400995 2.399721 6.830031 1.393137 1.390097 7.460585 6.514521 8.136004 0.000000 2.711450 8.736738 2.720239 4.522605 6.920894 3.727905 7.928422 8.448038 5.899707 6.085391 4.491015 6.293872 5.674086 7.481034 2.435629 6.402393 8.059821 7.302629 1.390639 2.785144 7.569157 0.000000 4.537209 10.397147 2.729198 4.612954 6.543987 3.711682 7.633077 7.505643 5.947995 6.452339 4.545353 7.141146 6.957281 8.301164 2.431403 7.965239 9.173189 6.479418 2.782928 1.389594 9.010129 2.421692 0.000000 4.004587 10.008998 1.757046 4.970459 7.288357 4.200968 8.334351 8.514552 6.477125 6.705040 5.021574 7.174974 6.721574 8.394648 2.794736 7.591841 9.118514 7.435335 2.396092 2.397391 8.747208 1.390088 1.391138 0.000000 7.731852 8.838707 10.606558 4.702824 2.093170 5.344576 1.323488 1.360886 3.497531 4.318684 4.389333 5.169105 6.469364 5.011839 6.458522 7.432030 6.199993 2.095580 7.544040 6.809150 7.303682 8.729707 8.094382 8.958506 0.000000 4.509206 6.905920 8.369243 3.774077 2.091955 2.423523 3.212957 4.005961 1.090117 4.201476 2.114845 4.266245 4.895082 4.371004 3.827043 5.534463 5.077183 2.820335 4.663225 4.737854 5.605498 6.025084 6.082456 6.614357 4.106337 0.000000 4.482518 5.652278 8.782133 3.119278 2.060582 3.144294 2.509447 4.223621 1.087920 2.803743 2.167856 2.642866 3.515757 2.618899 4.379633 4.199267 3.481921 3.352434 4.963488 5.428672 4.172557 6.321552 6.693285 7.061144 3.764944 1.771185 0.000000 5.630611 6.514694 8.966314 2.439377 2.816109 4.385814 2.363120 4.148885 2.959532 1.088341 3.120627 2.156079 3.436710 2.599717 5.178409 4.581245 3.992079 3.856949 5.770298 5.895919 4.787479 6.877740 6.979372 7.403785 3.320064 4.038165 2.647939 0.000000 5.402096 6.523286 8.296746 2.328017 4.369085 4.888240 4.107578 5.660952 4.206786 1.093537 3.775334 2.156039 2.905376 3.188371 5.246134 4.198303 4.403928 5.307078 5.522396 5.925503 4.794267 6.383579 6.732180 6.928175 4.954392 5.261920 3.896383 1.763904 0.000000 3.225432 4.866774 7.164130 2.986117 5.494653 4.432101 5.728661 7.402028 4.522331 2.756294 3.792266 2.153511 1.083459 3.391689 4.503010 2.139623 3.872329 6.592502 4.051454 5.604383 3.380556 4.847520 6.209492 5.870563 6.883417 5.224409 4.070399 3.801956 2.911152 0.000000 6.168548 4.872859 10.531332 4.258106 3.708566 5.500537 3.014904 5.276055 3.545463 2.699341 4.323434 2.151571 3.391411 1.084823 6.514386 3.870752 2.146541 4.993746 6.884068 7.524338 3.382055 8.119405 8.669252 8.921495 4.189723 4.325972 2.608256 2.329352 3.391365 4.290508 0.000000 4.017601 2.861305 8.731180 5.251872 6.990369 6.009960 7.147484 9.079922 5.834880 4.694809 5.517939 3.409355 2.154336 3.868365 6.225347 1.082412 3.400331 8.232669 5.512963 7.510297 2.150147 6.277699 8.098143 7.543619 8.434632 6.266713 5.098680 5.544681 4.977731 2.472333 4.953093 0.000000 6.615389 2.863371 11.655295 6.070456 5.697176 6.836195 5.235062 7.453378 5.115827 4.668022 5.897156 3.412954 3.871483 2.158411 7.805380 3.401657 1.082413 7.020846 7.833641 9.035357 2.148716 9.046471 10.109935 10.102302 6.432782 5.538528 4.029240 4.666883 5.280763 4.954657 2.481095 4.290124 0.000000 6.408831 9.485081 8.566866 4.341967 2.137777 3.430117 3.239737 2.148882 2.854874 5.127468 3.236659 5.936258 6.811945 6.216684 4.467078 7.797177 7.283371 1.079360 5.787792 4.550392 7.996163 6.891589 5.880622 6.916145 3.154198 2.853482 3.853696 4.646286 5.932991 6.920316 5.841348 8.578991 7.736822 0.000000 4.878633 10.085163 4.877622 3.845621 4.789775 2.636372 5.945728 5.490593 4.493014 5.615890 3.358599 6.474598 6.696140 7.427179 2.139324 7.792951 8.437216 4.480014 3.381101 1.083356 8.587501 3.868441 2.148651 3.383315 6.236295 4.598831 5.430695 5.834803 6.092016 6.216974 7.556722 8.193491 9.253220 3.797121 0.000000 2.840363 8.631015 2.865063 5.232822 7.757417 4.599427 8.709361 9.391776 6.647504 6.625933 5.288817 6.654624 5.829191 7.841318 3.412501 6.385420 8.276385 8.242161 2.147939 3.866303 7.614048 1.081168 3.403225 2.154444 9.589001 6.768947 6.941059 7.505929 6.864371 4.959493 8.583958 6.079657 9.275965 7.877070 4.949578 0.000000 5.619118 11.443859 2.869600 5.376519 7.162215 4.582858 8.236430 7.853330 6.731358 7.221444 5.377600 8.035392 7.924740 9.195921 3.411988 8.982262 10.132042 6.923183 3.864884 2.152653 10.022760 3.399913 1.081968 2.149965 8.551986 6.867466 7.541544 7.677324 7.436714 7.166505 9.497078 9.134828 11.060170 6.265367 2.485019 4.294896 0.000000 8.663607 9.287077 11.518031 5.486271 3.133629 6.380793 2.101835 2.152433 4.485294 4.859934 5.371961 5.703861 7.065076 5.423059 7.461024 8.000603 6.589259 3.136884 8.515790 7.788128 7.782363 9.680757 9.038229 9.900673 1.079207 5.121227 4.606374 3.791268 5.349169 7.529041 4.485258 9.036880 6.721474 4.166679 7.206520 10.521848 9.462350 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1906229 0.1093187 0.0756156 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= 1124 RedAO= T EigKep= 1.23D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.98D-07 NBFU= 1119 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= 1226 1226 1226 1226 1226 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77851209433 -2653.85800619654 -0.079494102205 -2653.85764390394 0.000362292602 -2653.85863095213 -0.000987048191 -2653.85867230980 -0.000041357672 -2653.85868158495 -0.000009275153 -2653.85868384012 -0.000002255172 -2653.85868396630 -0.000000126173 -2653.85868399346 -0.000000027166 -2653.85868399443 -0.000000000968 -2653.85868399480 -0.000000000371 -2653.85868399508 -0.000000000277 -2653.85868399497 0.000000000105 -2653.85868399 13 2.645897983053e+03 -1.161199769950e+04 3.636632185888e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827877360 LenY= 2826253010 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. PT46109.500S Thu Jul 22 11:24:07 2021 GINC-DEPAZ01 PAULAPLA 22-Jul-2021 0 Single Point imibenconazole_cis CONF148 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.858684 RMSD=4.386e-09 Dipole=0.1337989,-0.250683,0.4067987 Quadrupole=-1.8689681,-2.1969732,4.0659413,-2.0897774,4.0181968,2.7177204 PG=C01 [X(C17H13Cl3N4S1)] 0 0.327999031 1.9533777492 -1.567688119 0 6.0501360769 -0.2801577695 -1.1689587626 0 -3.90381047 5.0797883857 -0.2719729061 0 -0.4782582107 -0.1646521862 1.5738789958 0 -0.7715827338 -3.3322490986 0.4806582736 0 -1.5327785368 -0.3506835802 -0.8915862757 0 0.0024576144 -3.9998549982 1.3776111628 0 -2.1296512923 -4.7543466628 1.452508467 0 -0.2324212471 -2.279045226 -0.3684338273 0 1.0634652953 -0.9800665569 2.1956982543 0 -0.7902670168 -0.9084634855 -0.0221433046 0 2.2932954641 -0.7839231948 1.343384432 0 2.6731113049 0.477611854 0.8736653816 0 3.0901659497 -1.8881274132 1.0254469329 0 -2.0622027003 0.9385854188 -0.6933553373 0 3.8224751952 0.6386304678 0.1083988601 0 4.24614834 -1.7422697354 0.2598712249 0 -2.0381564008 -3.7992062727 0.5458561159 0 -1.3296465733 2.0924517909 -1.0101598214 0 -3.3814815407 1.0960121618 -0.2553290283 0 4.6008103883 -0.4767865397 -0.1930478412 0 -1.8868884292 3.3603587459 -0.884578231 0 -3.9522778612 2.3554125367 -0.1172171287 0 -3.1968011999 3.4795300777 -0.4348318138 0 -0.8586697842 -4.8383939042 1.931625143 0 -0.4924381311 -2.4776956446 -1.4082817563 0 0.8504184968 -2.3041901091 -0.2664720236 0 0.868847017 -2.0369309372 2.3678810227 0 1.1837129083 -0.4976713584 3.1696896836 0 2.0542102335 1.3408873038 1.0872055845 0 2.7996114594 -2.874902717 1.3699673124 0 4.1108060286 1.6158001271 -0.2571414444 0 4.8590053745 -2.5998771473 0.0138360811 0 -2.8339463927 -3.4177419831 -0.0756113351 0 -3.9575426043 0.2089211464 -0.021058929 0 -1.3045168309 4.2367237715 -1.1330779908 0 -4.9715686059 2.4637996654 0.2291268928 0 -0.5588000009 -5.5332995745 2.7009580025