Gaussian 16 GINC-DEPAZ11 PAULAPLA Optimization tetraconazole CONF604 water EM64L-G16RevC.01 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 94 94 588 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C13H11Cl2F4N3O)] C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 361.0582127999998 0 1 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2614526/Gau-29556.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614526/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF604/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization tetraconazole CONF604 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7317 1.7289 1.355 1.3594 1.3526 1.3507 1.4344 1.3339 1.3345 1.4451 1.3322 1.308 1.3111 1.3448 1.5306 1.5255 1.5075 1.0911 1.0891 1.0889 1.0923 1.0905 1.3926 1.3931 1.3874 1.3829 1.0824 1.5276 1.3825 1.081 1.3844 1.0808 1.0789 1.09 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 119.4035 121.7219 109.7517 128.3696 102.2389 101.8718 111.1566 111.2928 106.9488 109.9883 107.9504 109.3873 111.8221 106.6856 108.69 112.215 109.7934 107.4565 107.8951 112.1678 107.0482 110.6664 111.3038 107.7334 122.9292 120.164 116.8173 121.0065 116.8004 122.1926 122.4829 119.753 117.759 105.1799 112.6538 109.6893 111.9132 108.5831 108.7146 118.7815 120.4391 120.7793 118.6538 120.2864 121.059 110.5787 122.8348 126.5839 119.1857 119.7449 121.0694 107.7791 108.7574 109.5528 108.7422 109.7157 112.1862 115.5524 121.4098 123.0377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 125.9697 3.827 -114.1396 -54.3769 63.8996 -176.1701 176.5725 0.766 -66.6566 170.3057 54.7112 108.3074 -14.7302 -130.3248 -0.8341 179.7209 -176.2837 4.2713 -0.4837 179.4699 0.4912 179.9104 0.0091 -179.9436 -62.1825 57.6596 177.0896 174.8463 -65.3116 54.1183 55.4253 175.2673 -65.3027 176.4504 -60.4861 59.2829 -59.8315 63.2319 -176.9991 59.4527 -177.4838 -57.7148 -134.8926 48.6574 101.4687 -74.9813 -16.9339 166.6161 3.1851 -177.102 179.746 -0.5411 177.2522 -1.911 0.5907 -178.5724 179.9717 -0.1326 0.2474 -179.8569 -0.3421 179.9721 178.8368 -0.849 56.5785 -60.5353 177.9242 -57.8601 -174.9739 63.4857 -179.8389 63.0474 -58.4931 179.936 0.0262 0.0407 -179.8691 -179.8901 0.0192 -0.2068 179.7025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 611 A 588 A 950 611 2387.0809953774 34 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= 588 RedAO= T EigKep= 1.94D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.04D-07 NBFU= 585 Berny optimization. local minimum Step number 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00323 0.00376 0.00455 0.00632 0.00941 0.01577 0.01789 0.02034 0.02221 0.02261 0.02264 0.02284 0.02305 0.02308 0.02312 0.02466 0.02656 0.02693 0.03639 0.04351 0.04404 0.05032 0.05416 0.05457 0.05723 0.05972 0.06328 0.07039 0.08003 0.08111 0.09258 0.09657 0.11275 0.12854 0.13466 0.15786 0.15970 0.16001 0.16012 0.16088 0.16127 0.16508 0.17913 0.19248 0.20458 0.21709 0.22162 0.22429 0.23188 0.23240 0.23767 0.24145 0.24632 0.24645 0.24858 0.24946 0.25023 0.26409 0.27346 0.28808 0.29006 0.31497 0.31727 0.32190 0.32505 0.34388 0.34640 0.34835 0.34864 0.34942 0.35002 0.35220 0.35809 0.35885 0.35920 0.36152 0.36332 0.38771 0.39140 0.43416 0.44070 0.47718 0.48084 0.48118 0.49299 0.49788 0.52434 0.53279 0.54158 0.54498 0.55185 0.58251 0.59407 0.61772 0.64928 -5.92938457e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 3.34073 3.33157 2.59943 2.60824 2.58029 2.58067 2.76642 2.52282 2.57124 2.75771 2.53725 2.49830 2.50907 2.57284 2.91336 2.88799 2.86754 2.05836 2.05973 2.05894 2.05938 2.05836 2.64416 2.64792 2.63325 2.62515 2.04779 2.90763 2.62195 2.04326 2.62659 2.04475 2.03823 2.05850 2.03876 2.06084 2.12475 1.91172 2.24327 1.79083 1.79005 1.93640 1.93752 1.87053 1.93481 1.87434 1.90782 1.95589 1.86434 1.88647 1.94885 1.91286 1.89308 1.86845 1.92130 1.86326 1.94796 1.94990 1.91066 2.15200 2.09406 2.03639 2.11590 2.02908 2.13820 2.13731 2.07876 2.06697 1.82761 1.97000 1.90942 1.96076 1.89214 1.90142 2.06541 2.10557 2.11220 2.06796 2.10617 2.10903 1.92747 2.14209 2.21361 2.07543 2.08668 2.12108 1.87668 1.90155 1.91774 1.89561 1.91779 1.95273 2.00463 2.12445 2.15410 2.32245 0.20209 -1.87022 -0.92825 1.13346 -3.05291 3.07087 0.01137 -1.24345 2.90017 0.86618 1.79919 -0.34038 -2.37437 -0.01281 3.13493 -3.06514 0.08260 -0.00659 3.13010 0.00811 -3.13994 -0.00071 -3.13731 -1.13339 0.95744 3.05550 2.99014 -1.20221 0.89585 0.90787 2.99870 -1.18643 3.04399 -1.13573 1.00998 -1.07799 1.02547 -3.11200 1.00507 3.10853 -1.02894 -2.20233 0.98199 1.92030 -1.17857 -0.14254 3.04178 0.03393 -3.10483 3.13411 -0.00466 3.10813 -0.01511 0.00650 -3.11674 -3.13718 0.00059 0.00172 3.13949 -0.00533 -3.13901 3.11803 -0.01565 0.99152 -1.04783 3.11543 -0.99195 -3.03129 1.13196 -3.13063 1.11321 -1.00672 3.13859 -0.00034 0.00084 -3.13809 -3.13683 0.00209 -0.00316 3.13576 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 -0.00003 -0.00004 -0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00000 0.00002 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 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 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 0.00002 -0.00010 0.00001 -0.00003 0.00003 -0.00004 -0.00002 -0.00002 -0.00007 -0.00007 -0.00004 -0.00005 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00000 0.00002 0.00001 -0.00001 -0.00003 -0.00000 0.00001 0.00000 0.00001 -0.00006 -0.00004 -0.00001 0.00006 -0.00001 -0.00002 -0.00004 0.00012 -0.00004 -0.00008 0.00003 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00006 -0.00006 -0.00009 -0.00008 0.00011 -0.00009 0.00013 0.00001 0.00002 0.00000 -0.00003 -0.00004 -0.00000 0.00004 -0.00000 0.00004 -0.00004 0.00005 -0.00008 -0.00004 0.00004 0.00004 -0.00001 -0.00003 0.00002 0.00001 -0.00000 -0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00096 0.00116 0.00113 -0.00064 -0.00060 -0.00053 -0.00009 -0.00024 0.00003 0.00003 0.00010 0.00021 0.00021 0.00028 0.00032 0.00010 0.00016 -0.00006 0.00009 0.00011 -0.00025 -0.00001 0.00009 0.00008 -0.00019 -0.00019 -0.00024 -0.00015 -0.00015 -0.00019 -0.00019 -0.00019 -0.00023 0.00008 -0.00012 -0.00007 0.00015 -0.00005 -0.00000 0.00013 -0.00008 -0.00003 0.00000 0.00006 0.00002 0.00008 0.00003 0.00008 -0.00004 -0.00000 -0.00009 -0.00006 0.00001 0.00001 0.00006 0.00006 0.00005 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00007 -0.00006 -0.00009 -0.00013 -0.00012 -0.00016 -0.00020 -0.00019 0.00002 0.00003 0.00003 0.00004 -0.00001 -0.00002 -0.00003 -0.00004 0.00003 0.00004 0.00002 -0.00010 0.00001 -0.00003 0.00003 -0.00004 -0.00002 -0.00002 -0.00007 -0.00007 -0.00004 -0.00005 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00000 0.00002 0.00001 -0.00001 -0.00003 -0.00000 0.00001 0.00000 0.00001 -0.00006 -0.00004 -0.00001 0.00006 -0.00001 -0.00002 -0.00004 0.00012 -0.00004 -0.00008 0.00003 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00006 -0.00006 -0.00009 -0.00008 0.00011 -0.00009 0.00013 0.00001 0.00002 0.00000 -0.00003 -0.00004 -0.00000 0.00004 -0.00000 0.00004 -0.00004 0.00005 -0.00008 -0.00004 0.00004 0.00004 -0.00001 -0.00003 0.00002 0.00001 -0.00000 -0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00096 0.00116 0.00113 -0.00064 -0.00060 -0.00053 -0.00009 -0.00024 0.00003 0.00003 0.00010 0.00021 0.00021 0.00028 0.00032 0.00010 0.00016 -0.00006 0.00009 0.00011 -0.00025 -0.00001 0.00009 0.00008 -0.00019 -0.00019 -0.00024 -0.00015 -0.00015 -0.00019 -0.00019 -0.00019 -0.00023 0.00008 -0.00012 -0.00007 0.00015 -0.00005 -0.00000 0.00013 -0.00008 -0.00003 0.00000 0.00006 0.00002 0.00008 0.00003 0.00008 -0.00004 -0.00000 -0.00009 -0.00006 0.00001 0.00001 0.00006 0.00006 0.00005 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00007 -0.00006 -0.00009 -0.00013 -0.00012 -0.00016 -0.00020 -0.00019 0.00002 0.00003 0.00003 0.00004 -0.00001 -0.00002 -0.00003 -0.00004 3.34075 3.33161 2.59945 2.60814 2.58030 2.58064 2.76645 2.52279 2.57122 2.75769 2.53718 2.49822 2.50903 2.57279 2.91337 2.88797 2.86755 2.05836 2.05974 2.05894 2.05939 2.05837 2.64414 2.64795 2.63325 2.62518 2.04779 2.90765 2.62197 2.04324 2.62656 2.04475 2.03824 2.05851 2.03877 2.06077 2.12471 1.91171 2.24332 1.79082 1.79003 1.93636 1.93763 1.87050 1.93473 1.87437 1.90782 1.95589 1.86434 1.88648 1.94885 1.91291 1.89301 1.86836 1.92122 1.86337 1.94787 1.95003 1.91067 2.15202 2.09406 2.03637 2.11586 2.02908 2.13824 2.13731 2.07880 2.06693 1.82765 1.96992 1.90939 1.96080 1.89218 1.90141 2.06538 2.10559 2.11221 2.06796 2.10616 2.10904 1.92749 2.14211 2.21357 2.07542 2.08666 2.12110 1.87670 1.90156 1.91772 1.89563 1.91778 1.95272 2.00466 2.12444 2.15408 2.32340 0.20326 -1.86909 -0.92889 1.13286 -3.05344 3.07078 0.01112 -1.24342 2.90019 0.86628 1.79940 -0.34017 -2.37408 -0.01249 3.13503 -3.06498 0.08254 -0.00650 3.13021 0.00786 -3.13996 -0.00062 -3.13723 -1.13358 0.95725 3.05527 2.98999 -1.20236 0.89565 0.90768 2.99851 -1.18666 3.04408 -1.13585 1.00991 -1.07784 1.02542 -3.11200 1.00520 3.10846 -1.02897 -2.20233 0.98205 1.92031 -1.17849 -0.14251 3.04186 0.03390 -3.10484 3.13402 -0.00472 3.10814 -0.01510 0.00657 -3.11668 -3.13713 0.00062 0.00173 3.13949 -0.00535 -3.13902 3.11801 -0.01566 0.99148 -1.04790 3.11536 -0.99204 -3.03142 1.13184 -3.13079 1.11301 -1.00691 3.13861 -0.00031 0.00087 -3.13805 -3.13684 0.00206 -0.00319 3.13572 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.001718 0.000398 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.964678e-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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7678 1.763 1.3756 1.3802 1.3654 1.3656 1.4639 1.335 1.3606 1.4593 1.3427 1.322 1.3277 1.3615 1.5417 1.5283 1.5174 1.0892 1.09 1.0895 1.0898 1.0892 1.3992 1.4012 1.3935 1.3892 1.0836 1.5387 1.3875 1.0812 1.3899 1.082 1.0786 1.0893 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 118.0772 121.739 109.5332 128.5298 102.6069 102.5622 110.9473 111.0116 107.1736 110.8564 107.3917 109.3099 112.0645 106.8187 108.0866 111.6608 109.5988 108.4654 107.0543 110.0823 106.7567 111.6097 111.721 109.4725 123.3003 119.9807 116.6767 121.2323 116.2577 122.5098 122.459 119.1043 118.4285 104.7141 112.8727 109.4019 112.343 108.4114 108.9433 118.3392 120.6401 121.0203 118.4854 120.6748 120.8382 110.4358 122.7326 126.8306 118.9133 119.5577 121.5289 107.5261 108.9509 109.8782 108.6102 109.8812 111.8832 114.8569 121.7217 123.4207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 133.0666 11.5791 -107.1554 -53.1849 64.9425 -174.9189 175.9477 0.6513 -71.2444 166.1673 49.6283 103.0861 -19.5022 -136.0412 -0.734 179.6181 -175.6194 4.7326 -0.3776 179.3415 0.4644 -179.9056 -0.0409 -179.7547 -64.9385 54.8575 175.0673 171.3225 -68.8816 51.3282 52.017 171.8129 -67.9773 174.408 -65.0725 57.8678 -61.7642 58.7553 -178.3044 57.5863 178.1059 -58.9538 -126.1842 56.2639 110.0248 -67.5272 -8.1669 174.2811 1.9443 -177.8939 179.5713 -0.2669 178.0829 -0.8657 0.3726 -178.576 -179.7472 0.0337 0.0985 179.8794 -0.3051 -179.8522 178.6502 -0.8968 56.8097 -60.0361 178.5008 -56.8344 -173.6801 64.8568 -179.3719 63.7824 -57.6807 179.828 -0.0195 0.0481 -179.7995 -179.7271 0.1195 -0.1808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0419835328 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.337515 0.000000 4.486338 5.233609 0.000000 5.528152 7.378006 2.156032 0.000000 5.459108 6.684791 2.705535 2.698991 0.000000 3.387402 5.593397 2.739602 3.509237 2.183935 0.000000 3.439843 6.454045 2.237775 2.231789 3.491106 2.734493 0.000000 5.164100 8.170098 5.633022 5.705861 7.692672 6.733477 4.255893 0.000000 5.090308 8.826898 6.412798 6.367947 8.186184 7.026961 4.697375 1.334518 0.000000 6.986721 10.272989 7.106388 6.567514 8.883488 8.223569 5.565200 2.172916 2.244300 0.000000 3.112789 6.030182 3.573248 4.262867 5.651106 4.452261 2.393543 2.464840 3.066700 4.417026 0.000000 4.361299 6.753453 4.739569 5.325911 7.031455 5.964920 3.759419 1.445123 2.428448 3.578027 1.530571 0.000000 3.920560 6.659597 2.803323 2.871389 4.725495 4.053764 1.434356 2.982956 3.686529 4.383328 1.525453 2.520914 0.000000 2.724457 4.524043 3.152393 4.567641 5.362580 4.009639 2.843335 3.790207 4.421613 5.846995 1.507544 2.508212 2.484329 0.000000 1.731726 3.975010 3.544459 5.096401 5.209298 3.447468 3.257619 4.877254 5.233576 6.913822 2.548405 3.702322 3.442292 1.392568 0.000000 3.990731 3.976136 3.187472 4.876230 5.718207 4.732436 3.690552 4.374413 5.276541 6.393339 2.514763 2.975120 3.171494 1.393112 2.372859 0.000000 4.255995 6.271910 1.354955 1.359396 2.343521 2.341745 1.333949 5.370184 5.953251 6.611899 3.461634 4.761457 2.390722 3.510340 3.825631 3.992131 0.000000 2.662771 2.689156 3.955937 5.831485 5.451393 3.769357 4.313459 6.130437 6.556415 8.211280 3.828436 4.847281 4.613122 2.433680 1.387403 2.761119 4.542394 0.000000 4.495735 2.698253 3.635475 5.636487 5.947788 4.988864 4.652843 5.729106 6.587976 7.767756 3.803700 4.306176 4.409685 2.433579 2.765111 1.382865 4.685372 2.409000 0.000000 6.344992 9.128829 6.112300 5.838864 8.138550 7.493993 4.836687 1.332222 2.181146 1.311064 3.480476 2.500658 3.501057 4.809463 5.996985 5.196295 5.810482 7.223824 6.560567 0.000000 3.953995 1.728900 3.984665 6.063030 5.811131 4.545152 4.898517 6.472284 7.126094 8.568678 4.301425 5.073673 4.992102 2.795156 2.383952 2.380084 4.917045 1.382507 1.384379 7.448282 0.000000 4.296028 6.482928 2.358866 2.346298 1.352629 1.350654 2.328233 6.582655 6.963112 7.812489 4.540857 5.983817 3.695263 4.413286 4.251171 5.035789 1.527612 4.761247 5.483702 7.124489 5.346607 0.000000 6.252682 10.034861 7.200339 6.808940 8.855644 7.904477 5.423948 2.057169 1.308023 1.344801 4.135883 3.450621 4.399010 5.572840 6.443465 6.352874 6.627320 7.783535 7.704010 2.062234 8.321750 7.665440 0.000000 2.560959 6.499092 4.227226 4.730951 5.910088 4.456632 2.608021 2.644281 2.731410 4.456974 1.091134 2.122951 2.131558 2.134325 2.650214 3.394977 3.856570 4.032288 4.561810 3.789364 4.797407 4.666221 3.865577 0.000000 5.135887 6.694354 4.644990 5.293219 7.139776 6.330083 4.111795 2.044073 3.280344 3.863731 2.188423 1.089077 2.778552 2.829392 4.178066 2.777599 4.881743 5.148336 4.073777 2.598590 5.088734 6.242979 4.083153 3.051707 0.000000 4.341353 6.574922 5.443668 6.266756 7.740316 6.456954 4.545642 2.069416 2.688556 4.174931 2.158004 1.088865 3.462177 2.705961 3.694018 3.145508 5.561683 4.730563 4.306730 3.227818 4.966912 6.672000 3.839803 2.482383 1.755901 0.000000 4.724557 6.539204 2.517829 2.707773 4.781394 4.480727 2.105407 3.366553 4.343609 4.682632 2.167062 2.777186 1.092272 2.762998 3.897209 2.941459 2.506979 4.869609 4.130844 3.633992 4.948461 4.001879 4.967359 3.048213 2.589786 3.757100 0.000000 4.560384 7.737341 3.709373 3.172575 5.307629 4.767588 2.040509 2.667565 3.225213 3.583410 2.173682 2.776525 1.090485 3.442801 4.366800 4.167931 3.038353 5.613939 5.455817 2.925137 6.056299 4.251194 3.664927 2.466029 3.111441 3.784123 1.762898 0.000000 4.867960 4.814305 3.476764 4.887796 6.156509 5.453502 3.986645 4.039665 5.137975 5.912692 2.712525 2.729700 3.149264 2.146866 3.362845 1.082415 4.270500 3.843145 2.116187 4.641655 3.350647 5.526096 6.080222 3.745282 2.153884 3.060586 2.636637 4.017059 0.000000 2.784351 2.838800 4.682900 6.489792 5.715224 3.888267 4.966567 6.994046 7.281266 9.050514 4.694911 5.775567 5.457871 3.408873 2.147823 3.842119 5.156132 1.081014 3.390350 8.133231 2.146974 5.071928 8.520010 4.714499 6.164211 5.603604 5.807888 6.415294 4.924136 0.000000 5.576479 2.858241 4.191932 6.171646 6.534526 5.840039 5.481503 6.356763 7.329180 8.321171 4.656299 4.951369 5.146313 3.406893 3.845831 2.141930 5.375642 3.391683 1.080772 7.059003 2.151375 6.234056 8.387406 5.504606 4.509294 4.956426 4.675464 6.163987 2.432226 4.288364 0.000000 6.862366 9.063980 5.941652 5.677912 8.096782 7.679023 5.019764 2.120750 3.207030 2.137533 3.812699 2.824370 3.628306 4.974468 6.275353 5.089491 5.794514 7.400757 6.406926 1.078912 7.440052 7.217760 3.120746 4.370885 2.483266 3.627200 3.431350 3.178790 4.352505 8.377784 6.761270 0.000000 4.582795 7.457880 3.310437 2.673228 2.001118 2.001393 2.624072 6.750702 6.966520 7.761781 4.930163 6.360540 4.017484 5.063053 4.889099 5.851203 2.186121 5.546483 6.422690 7.242860 6.272389 1.089966 7.554021 4.868558 6.727744 7.079354 4.490019 4.323428 6.306225 5.787735 7.219560 7.434382 0.000000 6.758257 10.878106 8.057897 7.557560 9.520704 8.512833 6.142221 3.095799 2.084293 2.133753 5.002889 4.435891 5.264855 6.429935 7.171066 7.307830 7.377372 8.527775 8.641210 3.103911 9.169830 8.292029 1.078443 4.559490 5.135106 4.723237 5.920957 4.477790 7.101965 9.184999 9.368912 4.133835 8.064739 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2700827 0.1537094 0.1211067 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.395332 0.000000 4.955279 5.609854 0.000000 5.889406 7.739504 2.182116 0.000000 5.951665 7.067316 2.732319 2.716457 0.000000 3.884606 5.700365 2.755502 3.545295 2.202818 0.000000 3.708574 6.569408 2.258762 2.255711 3.515388 2.761028 0.000000 5.102017 8.229360 5.723163 5.742121 7.764772 6.824930 4.300198 0.000000 5.005361 8.868540 6.581758 6.471805 8.336305 7.211238 4.827493 1.360642 0.000000 6.922286 10.364781 7.143523 6.532343 8.890428 8.287777 5.587312 2.193290 2.261564 0.000000 3.158720 6.083797 3.678918 4.318885 5.729766 4.516253 2.406433 2.489313 3.146894 4.438527 0.000000 4.315231 6.801091 4.843878 5.389032 7.117976 6.035882 3.786368 1.459318 2.463741 3.613371 1.541684 0.000000 4.100722 6.741404 2.803500 2.897812 4.760150 4.094074 1.463925 3.029956 3.829634 4.427763 1.528258 2.529232 0.000000 2.765549 4.567365 3.372623 4.730000 5.526438 4.080570 2.886331 3.815909 4.468296 5.885094 1.517438 2.521315 2.507882 0.000000 1.767836 4.011086 3.950138 5.399477 5.576516 3.718600 3.418286 4.854495 5.210343 6.907220 2.567469 3.671914 3.543803 1.399229 0.000000 4.038645 4.015779 3.284524 4.983699 5.779497 4.665685 3.657669 4.458120 5.375276 6.495484 2.528054 3.046208 3.132849 1.401221 2.383638 0.000000 4.641618 6.541258 1.375559 1.380220 2.365679 2.360830 1.335020 5.419478 6.080957 6.612978 3.510909 4.817669 2.401050 3.640998 4.118613 4.029331 0.000000 2.691955 2.720027 4.411016 6.190785 5.890326 4.036068 4.469841 6.122098 6.534837 8.223596 3.854339 4.832707 4.712091 2.448537 1.393454 2.778291 4.864682 0.000000 4.542490 2.730866 3.815367 5.824150 6.086573 4.936179 4.656253 5.802838 6.664705 7.870525 3.823680 4.363475 4.402776 2.445936 2.776085 1.389169 4.786867 2.423620 0.000000 6.294839 9.223760 6.121414 5.788425 8.125881 7.519253 4.820079 1.342657 2.208103 1.327743 3.476891 2.524558 3.490310 4.836619 5.989744 5.287706 5.783855 7.240484 6.656902 0.000000 3.988689 1.762989 4.332729 6.362318 6.126998 4.633230 4.978346 6.499658 7.145047 8.623840 4.320931 5.088902 5.038650 2.804389 2.387956 2.388195 5.143741 1.387479 1.389930 7.503564 0.000000 4.726143 6.714774 2.380291 2.369373 1.365432 1.365631 2.341666 6.641648 7.103987 7.825823 4.589199 6.041688 3.728164 4.514440 4.534245 5.033636 1.538651 5.074663 5.532391 7.109927 5.534908 0.000000 6.175142 10.102893 7.329709 6.866292 8.959426 8.060606 5.529137 2.093887 1.322041 1.361489 4.203184 3.498637 4.526511 5.626599 6.434403 6.464936 6.717884 7.781092 7.802209 2.098310 8.363090 7.769935 0.000000 2.573194 6.547360 4.317308 4.720271 5.956937 4.534815 2.586980 2.644812 2.797536 4.430836 1.089236 2.134218 2.125354 2.140601 2.654218 3.414371 3.866837 4.045119 4.584579 3.745782 4.811997 4.686320 3.897016 0.000000 5.131920 6.781894 4.727762 5.364907 7.220811 6.376640 4.129109 2.058662 3.312788 3.910705 2.192099 1.089962 2.756937 2.861697 4.182898 2.871626 4.931647 5.173855 4.162288 2.635040 5.141384 6.293580 4.135467 3.054354 0.000000 4.207092 6.575318 5.570834 6.336971 7.839281 6.531061 4.567019 2.074596 2.678799 4.211861 2.165816 1.089542 3.468344 2.692888 3.596503 3.219751 5.624433 4.647216 4.352475 3.267979 4.938371 6.732099 3.861670 2.510552 1.768444 0.000000 4.874056 6.581397 2.420332 2.766385 4.763207 4.424540 2.103874 3.489223 4.536176 4.836802 2.179430 2.832685 1.089779 2.765330 3.966732 2.867058 2.481198 4.934830 4.084870 3.736894 4.959213 3.981846 5.172928 3.049253 2.623936 3.792959 0.000000 4.736682 7.816843 3.654399 3.100727 5.297235 4.822046 2.061302 2.710955 3.404293 3.614810 2.180397 2.776713 1.089238 3.465847 4.461095 4.136878 2.998388 5.707680 5.450196 2.874147 6.100020 4.264238 3.820833 2.472505 3.062932 3.794106 1.779174 0.000000 4.910615 4.860761 3.387483 4.863565 6.073655 5.289802 3.869419 4.167848 5.284195 6.056238 2.711664 2.847056 3.032137 2.148217 3.370790 1.083645 4.175567 3.861698 2.130111 4.772457 3.364935 5.407331 6.238849 3.757368 2.304397 3.215089 2.470708 3.914236 0.000000 2.804213 2.864231 5.193224 6.905571 6.269880 4.275802 5.164471 6.962277 7.225819 9.035970 4.721862 5.743499 5.581933 3.424084 2.155581 3.859520 5.538838 1.081244 3.405119 8.128974 2.154164 5.479701 8.483192 4.725651 6.175666 5.489255 5.896673 6.535895 4.942905 0.000000 5.624382 2.878473 4.275167 6.315408 6.593379 5.710261 5.450597 6.462986 7.437260 8.463805 4.680527 5.036910 5.116931 3.423152 3.858109 2.152739 5.418052 3.404261 1.082037 7.193645 2.155137 6.216292 8.521602 5.533948 4.628042 5.046272 4.603439 6.136521 2.457214 4.300168 0.000000 6.827863 9.186475 5.878182 5.561543 8.015094 7.632959 4.938870 2.128891 3.234612 2.154803 3.779349 2.845814 3.541606 4.995789 6.277213 5.179507 5.700583 7.436453 6.515926 1.078585 7.515169 7.136130 3.156042 4.298763 2.528682 3.685743 3.468080 3.015904 4.476805 8.397665 6.912825 0.000000 4.908565 7.617532 3.330902 2.697969 2.015563 2.015770 2.628025 6.778611 7.071383 7.751124 4.938120 6.382745 4.053956 5.106692 5.077053 5.818172 2.191677 5.757980 6.430841 7.205545 6.386485 1.089313 7.627844 4.829910 6.753543 7.091632 4.502510 4.355603 6.181203 6.081390 7.179223 7.336447 0.000000 6.675050 10.933084 8.211388 7.636632 9.653508 8.709441 6.279582 3.134019 2.100389 2.153057 5.084307 4.485510 5.421531 6.487819 7.161406 7.419476 7.495537 8.517505 8.734686 3.140389 9.203121 8.430066 1.078867 4.612823 5.186167 4.739906 6.146002 4.676726 7.260039 9.136284 9.497195 4.169734 8.174735 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2482688 0.1527681 0.1164103 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= 602 599 599 602 602 MxSgAt= 34 MxSgA2= 34. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2348.5181256793 34 34 34 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 -0.0406638127 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2357.0581114233 34 34 34 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 -0.0413251427 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2349.0729198045 34 34 34 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 -0.0408418603 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2348.5644488684 34 34 34 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 -0.0408136388 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2347.7370489763 34 34 34 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 -0.0407695923 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2346.7218419632 34 34 34 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 -0.0407162191 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2346.3793126482 34 34 34 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 -0.0407051259 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2346.1506531727 34 34 34 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 -0.0407026705 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2346.0697154661 34 34 34 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 -0.0406990619 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2346.0094182087 34 34 34 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 -0.0406953207 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2345.8928168617 34 34 34 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 -0.0406886941 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 588 RedAO= T EigKep= 2.39D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.99D-07 NBFU= 585 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= 602 601 601 602 602 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.23945798414 -2061.40213199340 -0.162674009257 -2061.64793319249 -0.245801199091 -2061.66086280827 -0.012929615786 -2061.66915090966 -0.008288101382 -2061.66952266404 -0.000371754379 -2061.66956137393 -0.000038709891 -2061.66956351122 -0.000002137299 -2061.66956375871 -0.000000247483 -2061.66956380017 -0.000000041465 -2061.66956380187 -0.000000001698 -2061.66956380207 -0.000000000205 -2061.66956380211 -0.000000000032 -2061.66956380226 -0.000000000152 -2061.66956380 14 2.056144255049e+03 -9.640765820517e+03 3.135904431682e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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. -5.84146516e-01 -5.94378748e-01 -1.25106133e+00 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 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.003629371 -0.005136443 -0.014457728 -0.001319059 0.015393201 0.000611668 -0.006038466 0.010611174 0.007650127 0.008518049 -0.007077247 0.010051000 0.007599914 0.006899852 0.005739005 -0.005296786 0.007306819 -0.006978114 0.005308896 0.000462460 -0.010021811 -0.001510084 0.009265412 0.007275898 -0.003718588 0.003467911 -0.017575762 0.002900701 -0.014561925 0.004928075 -0.000469823 -0.000800204 -0.002770404 -0.003497141 0.005782664 0.003783791 -0.007302802 -0.009138124 0.008346300 -0.001376615 -0.001827008 0.000836406 -0.002456635 0.002802947 0.005225724 -0.001597272 -0.001393813 0.005288717 -0.002431979 -0.004271682 -0.006933585 0.000986559 0.003406567 -0.004214111 -0.001478776 0.001071598 0.004569271 0.000966185 0.005954476 0.015327317 0.000915596 -0.007514659 -0.000339428 0.003159449 -0.008477537 -0.004000178 0.001001458 -0.014802764 -0.010648737 0.000812189 0.000268337 0.001066252 0.001048922 -0.000138339 0.000473343 -0.000642706 0.000043441 -0.001336369 0.002092913 0.002741016 -0.000999534 0.000439139 0.000026837 -0.000824432 0.000377241 -0.000906858 0.000067090 0.000117096 0.000206664 -0.000431896 -0.000245099 0.001039148 0.000607718 0.000043448 0.000788869 -0.000262830 -0.000451262 -0.001021012 0.000451302 -0.000084033 -0.000471777 -0.000504084 0.017575762 0.005690373 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.67457995480 -2061.67458668102 -0.000006726215 -2061.67458670662 -0.000000025600 -2061.67458675665 -0.000000050036 -2061.67458676226 -0.000000005602 -2061.67458676272 -0.000000000464 -2061.67458676264 0.000000000077 -2061.67458676277 -0.000000000125 -2061.67458676276 0.000000000006 -2061.67458676 9 2.055410008832e+03 -9.557752739252e+03 3.094806438487e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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) PT86824.600S Wed Aug 25 11:08:07 2021 -5.90756878e-01 -5.35350198e-01 -1.34810759e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6745868 3.255E-9 1.678E-5 4.6558081,-17.1933178,12.5375097,-7.1032038,-10.9145341,0.1872894 C01 [X(C13H11Cl2F4N3O1)] -0.8104697 -0.338682 1.2966962 -0.000012682 -0.000005916 -0.000001932 -0.000008079 0.000006824 0.000004687 -0.000002983 0.000018334 -0.000010555 0.000001193 0.000011875 -0.000024920 -0.000001755 0.000002731 -0.000024203 -0.000003885 -0.000004570 -0.000012859 0.000020433 0.000047879 -0.000001737 0.000042958 -0.000009815 0.000024532 -0.000001112 -0.000036515 0.000029201 0.000013914 0.000016855 -0.000014205 0.000005747 0.000008981 0.000013398 0.000008146 -0.000034833 -0.000008648 -0.000022343 -0.000027879 -0.000013672 0.000007879 -0.000007572 -0.000026286 -0.000012375 -0.000005669 0.000002211 0.000003006 -0.000009130 0.000024373 -0.000008992 -0.000061569 -0.000004745 -0.000008864 0.000005808 -0.000007764 -0.000002309 0.000011707 0.000004773 -0.000032380 -0.000000725 -0.000020829 -0.000006580 0.000006485 0.000011362 0.000003674 0.000034713 -0.000032058 -0.000001889 0.000037853 0.000034633 -0.000006469 -0.000002222 0.000000313 0.000006340 0.000005525 0.000011616 -0.000008261 -0.000000239 0.000023184 0.000010890 0.000006340 -0.000001099 0.000008325 -0.000001713 0.000008376 0.000007373 0.000002869 0.000006645 -0.000015381 -0.000003063 0.000003445 0.000006060 -0.000002397 0.000006887 0.000017701 -0.000001747 0.000010715 -0.000006977 -0.000002273 -0.000021258 -0.000000321 -0.000006934 0.000006416 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ11 PAULAPLA Optimization tetraconazole CONF604 water EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization tetraconazole CONF604 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/tetraconazole/water/CONF604/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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7678 1.763 1.3756 1.3802 1.3654 1.3656 1.4639 1.335 1.3606 1.4593 1.3427 1.322 1.3277 1.3615 1.5417 1.5283 1.5174 1.0892 1.09 1.0895 1.0898 1.0892 1.3992 1.4012 1.3935 1.3892 1.0836 1.5387 1.3875 1.0812 1.3899 1.082 1.0786 1.0893 1.0789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 118.0772 121.739 109.5332 128.5298 102.6069 102.5622 110.9473 111.0116 107.1736 110.8564 107.3917 109.3099 112.0645 106.8187 108.0866 111.6608 109.5988 108.4654 107.0543 110.0823 106.7567 111.6097 111.721 109.4725 123.3003 119.9807 116.6767 121.2323 116.2577 122.5098 122.459 119.1043 118.4285 104.7141 112.8727 109.4019 112.343 108.4114 108.9433 118.3392 120.6401 121.0203 118.4854 120.6748 120.8382 110.4358 122.7326 126.8306 118.9133 119.5577 121.5289 107.5261 108.9509 109.8782 108.6102 109.8812 111.8832 114.8569 121.7217 123.4207 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 133.0666 11.5791 -107.1554 -53.1849 64.9425 -174.9189 175.9477 0.6513 -71.2444 166.1673 49.6283 103.0861 -19.5022 -136.0412 -0.734 179.6181 -175.6194 4.7326 -0.3776 179.3415 0.4644 -179.9056 -0.0409 -179.7547 -64.9385 54.8575 175.0673 171.3225 -68.8816 51.3282 52.017 171.8129 -67.9773 174.408 -65.0725 57.8678 -61.7642 58.7553 -178.3044 57.5863 178.1059 -58.9538 -126.1842 56.2639 110.0248 -67.5272 -8.1669 174.2811 1.9443 -177.8939 179.5713 -0.2669 178.0829 -0.8657 0.3726 -178.576 -179.7472 0.0337 0.0985 179.8794 -0.3051 -179.8522 178.6502 -0.8968 56.8097 -60.0361 178.5008 -56.8344 -173.6801 64.8568 -179.3719 63.7824 -57.6807 179.828 -0.0195 0.0481 -179.7995 -179.7271 0.1195 -0.1808 179.6658 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00207 0.00242 0.00282 0.00386 0.00415 0.00693 0.00760 0.01301 0.01643 0.01693 0.01750 0.02136 0.02236 0.02403 0.02486 0.02667 0.02905 0.03122 0.03685 0.04257 0.04476 0.04664 0.04773 0.04992 0.05279 0.05771 0.05908 0.07054 0.07268 0.07340 0.08500 0.09221 0.10063 0.10212 0.11147 0.11410 0.11933 0.11979 0.12504 0.12764 0.13792 0.14805 0.15017 0.15351 0.16768 0.17032 0.17447 0.18548 0.18679 0.19670 0.19862 0.20904 0.21234 0.21570 0.22160 0.22543 0.23411 0.23868 0.24352 0.24804 0.25165 0.25277 0.25501 0.27656 0.28209 0.28388 0.30671 0.32027 0.32956 0.33448 0.33601 0.34118 0.34200 0.34635 0.34915 0.35066 0.35414 0.35579 0.36306 0.36484 0.36610 0.36875 0.37160 0.37447 0.37973 0.39534 0.41580 0.42345 0.42766 0.44230 0.46521 0.48413 0.48538 0.50564 0.51998 0.54591 Angle between quadratic step and forces= 76.77 degrees. 1 2 0.00085276 0.00000079 0.00000032 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 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 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 3.34073 3.33157 2.59943 2.60824 2.58029 2.58067 2.76642 2.52282 2.57124 2.75771 2.53725 2.49830 2.50907 2.57284 2.91336 2.88799 2.86754 2.05836 2.05973 2.05894 2.05938 2.05836 2.64416 2.64792 2.63325 2.62515 2.04779 2.90763 2.62195 2.04326 2.62659 2.04475 2.03823 2.05850 2.03876 2.06084 2.12475 1.91172 2.24327 1.79083 1.79005 1.93640 1.93752 1.87053 1.93481 1.87434 1.90782 1.95589 1.86434 1.88647 1.94885 1.91286 1.89308 1.86845 1.92130 1.86326 1.94796 1.94990 1.91066 2.15200 2.09406 2.03639 2.11590 2.02908 2.13820 2.13731 2.07876 2.06697 1.82761 1.97000 1.90942 1.96076 1.89214 1.90142 2.06541 2.10557 2.11220 2.06796 2.10617 2.10903 1.92747 2.14209 2.21361 2.07543 2.08668 2.12108 1.87668 1.90155 1.91774 1.89561 1.91779 1.95273 2.00463 2.12445 2.15410 2.32245 0.20209 -1.87022 -0.92825 1.13346 -3.05291 3.07087 0.01137 -1.24345 2.90017 0.86618 1.79919 -0.34038 -2.37437 -0.01281 3.13493 -3.06514 0.08260 -0.00659 3.13010 0.00811 -3.13994 -0.00071 -3.13731 -1.13339 0.95744 3.05550 2.99014 -1.20221 0.89585 0.90787 2.99870 -1.18643 3.04399 -1.13573 1.00998 -1.07799 1.02547 -3.11200 1.00507 3.10853 -1.02894 -2.20233 0.98199 1.92030 -1.17857 -0.14254 3.04178 0.03393 -3.10483 3.13411 -0.00466 3.10813 -0.01511 0.00650 -3.11674 -3.13718 0.00059 0.00172 3.13949 -0.00533 -3.13901 3.11803 -0.01565 0.99152 -1.04783 3.11543 -0.99195 -3.03129 1.13196 -3.13063 1.11321 -1.00672 3.13859 -0.00034 0.00084 -3.13809 -3.13683 0.00209 -0.00316 3.13576 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 -0.00003 -0.00004 -0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00000 0.00002 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 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 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00015 -0.00011 -0.00001 -0.00003 0.00009 -0.00011 -0.00002 -0.00005 -0.00007 -0.00007 -0.00002 -0.00007 0.00001 -0.00006 0.00004 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00000 0.00006 0.00003 0.00003 -0.00000 0.00009 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00010 -0.00001 -0.00000 0.00007 -0.00001 -0.00001 -0.00007 0.00008 0.00000 -0.00007 0.00006 0.00000 0.00002 -0.00000 0.00009 -0.00007 0.00008 -0.00011 -0.00013 -0.00013 0.00014 -0.00006 0.00020 -0.00001 0.00006 -0.00004 -0.00002 -0.00003 0.00002 0.00001 -0.00000 0.00003 -0.00003 0.00003 -0.00011 -0.00007 0.00010 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00001 0.00003 0.00001 -0.00007 0.00002 -0.00001 -0.00001 0.00155 0.00179 0.00179 -0.00112 -0.00109 -0.00097 0.00044 -0.00019 0.00089 0.00097 0.00105 0.00165 0.00172 0.00181 0.00025 -0.00000 -0.00044 -0.00068 0.00008 0.00013 -0.00018 0.00008 0.00006 0.00001 0.00014 0.00010 -0.00004 0.00022 0.00018 0.00004 0.00017 0.00013 -0.00001 0.00018 -0.00010 -0.00002 0.00018 -0.00010 -0.00002 0.00018 -0.00010 -0.00002 0.00003 0.00005 0.00011 0.00013 0.00008 0.00010 -0.00011 -0.00004 -0.00013 -0.00006 0.00004 -0.00001 0.00006 0.00001 0.00009 0.00008 0.00003 0.00001 -0.00002 -0.00001 0.00003 0.00004 -0.00025 -0.00030 -0.00029 -0.00026 -0.00032 -0.00030 -0.00042 -0.00048 -0.00046 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00003 0.00015 -0.00011 -0.00001 -0.00003 0.00009 -0.00011 -0.00002 -0.00005 -0.00007 -0.00007 -0.00002 -0.00007 0.00001 -0.00006 0.00004 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00000 0.00006 0.00003 0.00003 -0.00000 0.00009 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00010 -0.00001 -0.00000 0.00007 -0.00001 -0.00001 -0.00007 0.00008 0.00000 -0.00007 0.00006 0.00000 0.00002 -0.00000 0.00009 -0.00007 0.00008 -0.00011 -0.00013 -0.00013 0.00014 -0.00006 0.00020 -0.00001 0.00006 -0.00004 -0.00002 -0.00003 0.00002 0.00001 -0.00000 0.00003 -0.00003 0.00003 -0.00011 -0.00007 0.00010 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00001 0.00003 0.00001 -0.00007 0.00002 -0.00001 -0.00001 0.00155 0.00179 0.00179 -0.00112 -0.00109 -0.00097 0.00044 -0.00019 0.00089 0.00097 0.00105 0.00165 0.00172 0.00181 0.00025 -0.00000 -0.00044 -0.00068 0.00008 0.00013 -0.00018 0.00008 0.00006 0.00001 0.00014 0.00010 -0.00004 0.00022 0.00018 0.00004 0.00017 0.00013 -0.00001 0.00018 -0.00010 -0.00002 0.00018 -0.00010 -0.00002 0.00018 -0.00010 -0.00002 0.00003 0.00005 0.00011 0.00013 0.00008 0.00010 -0.00011 -0.00004 -0.00013 -0.00006 0.00004 -0.00001 0.00006 0.00001 0.00009 0.00008 0.00003 0.00001 -0.00002 -0.00001 0.00003 0.00004 -0.00025 -0.00030 -0.00029 -0.00026 -0.00032 -0.00030 -0.00042 -0.00048 -0.00046 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 3.34075 3.33159 2.59958 2.60812 2.58028 2.58063 2.76651 2.52272 2.57122 2.75766 2.53718 2.49822 2.50905 2.57277 2.91337 2.88793 2.86758 2.05836 2.05974 2.05896 2.05940 2.05837 2.64416 2.64798 2.63328 2.62518 2.04779 2.90772 2.62198 2.04325 2.62659 2.04476 2.03824 2.05852 2.03878 2.06074 2.12474 1.91171 2.24333 1.79082 1.79004 1.93632 1.93760 1.87054 1.93474 1.87439 1.90782 1.95591 1.86434 1.88656 1.94878 1.91293 1.89296 1.86832 1.92117 1.86340 1.94789 1.95010 1.91064 2.15206 2.09401 2.03637 2.11587 2.02910 2.13821 2.13731 2.07880 2.06694 1.82763 1.96989 1.90935 1.96086 1.89217 1.90144 2.06542 2.10556 2.11220 2.06798 2.10614 2.10904 1.92747 2.14212 2.21358 2.07544 2.08668 2.12106 1.87671 1.90156 1.91774 1.89563 1.91780 1.95266 2.00466 2.12444 2.15408 2.32400 0.20388 -1.86843 -0.92937 1.13237 -3.05388 3.07131 0.01118 -1.24256 2.90113 0.86723 1.80084 -0.33865 -2.37255 -0.01256 3.13493 -3.06557 0.08192 -0.00651 3.13023 0.00792 -3.13987 -0.00065 -3.13730 -1.13325 0.95755 3.05546 2.99036 -1.20203 0.89589 0.90804 2.99883 -1.18643 3.04417 -1.13583 1.00996 -1.07780 1.02538 -3.11201 1.00525 3.10844 -1.02896 -2.20230 0.98204 1.92040 -1.17844 -0.14246 3.04188 0.03382 -3.10487 3.13398 -0.00472 3.10817 -0.01512 0.00656 -3.11673 -3.13709 0.00067 0.00175 3.13950 -0.00534 -3.13902 3.11806 -0.01561 0.99126 -1.04813 3.11514 -0.99221 -3.03161 1.13167 -3.13105 1.11274 -1.00717 3.13860 -0.00032 0.00086 -3.13806 -3.13684 0.00206 -0.00318 3.13573 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.003769 0.000853 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.833223e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2345.8928168617 34 34 34 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 -0.0406886941 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.395332 0.000000 4.955279 5.609854 0.000000 5.889406 7.739504 2.182116 0.000000 5.951665 7.067316 2.732319 2.716457 0.000000 3.884606 5.700365 2.755502 3.545295 2.202818 0.000000 3.708574 6.569408 2.258762 2.255711 3.515388 2.761028 0.000000 5.102017 8.229360 5.723163 5.742121 7.764772 6.824930 4.300198 0.000000 5.005361 8.868540 6.581758 6.471805 8.336305 7.211238 4.827493 1.360642 0.000000 6.922286 10.364781 7.143523 6.532343 8.890428 8.287777 5.587312 2.193290 2.261564 0.000000 3.158720 6.083797 3.678918 4.318885 5.729766 4.516253 2.406433 2.489313 3.146894 4.438527 0.000000 4.315231 6.801091 4.843878 5.389032 7.117976 6.035882 3.786368 1.459318 2.463741 3.613371 1.541684 0.000000 4.100722 6.741404 2.803500 2.897812 4.760150 4.094074 1.463925 3.029956 3.829634 4.427763 1.528258 2.529232 0.000000 2.765549 4.567365 3.372623 4.730000 5.526438 4.080570 2.886331 3.815909 4.468296 5.885094 1.517438 2.521315 2.507882 0.000000 1.767836 4.011086 3.950138 5.399477 5.576516 3.718600 3.418286 4.854495 5.210343 6.907220 2.567469 3.671914 3.543803 1.399229 0.000000 4.038645 4.015779 3.284524 4.983699 5.779497 4.665685 3.657669 4.458120 5.375276 6.495484 2.528054 3.046208 3.132849 1.401221 2.383638 0.000000 4.641618 6.541258 1.375559 1.380220 2.365679 2.360830 1.335020 5.419478 6.080957 6.612978 3.510909 4.817669 2.401050 3.640998 4.118613 4.029331 0.000000 2.691955 2.720027 4.411016 6.190785 5.890326 4.036068 4.469841 6.122098 6.534837 8.223596 3.854339 4.832707 4.712091 2.448537 1.393454 2.778291 4.864682 0.000000 4.542490 2.730866 3.815367 5.824150 6.086573 4.936179 4.656253 5.802838 6.664705 7.870525 3.823680 4.363475 4.402776 2.445936 2.776085 1.389169 4.786867 2.423620 0.000000 6.294839 9.223760 6.121414 5.788425 8.125881 7.519253 4.820079 1.342657 2.208103 1.327743 3.476891 2.524558 3.490310 4.836619 5.989744 5.287706 5.783855 7.240484 6.656902 0.000000 3.988689 1.762989 4.332729 6.362318 6.126998 4.633230 4.978346 6.499658 7.145047 8.623840 4.320931 5.088902 5.038650 2.804389 2.387956 2.388195 5.143741 1.387479 1.389930 7.503564 0.000000 4.726143 6.714774 2.380291 2.369373 1.365432 1.365631 2.341666 6.641648 7.103987 7.825823 4.589199 6.041688 3.728164 4.514440 4.534245 5.033636 1.538651 5.074663 5.532391 7.109927 5.534908 0.000000 6.175142 10.102893 7.329709 6.866292 8.959426 8.060606 5.529137 2.093887 1.322041 1.361489 4.203184 3.498637 4.526511 5.626599 6.434403 6.464936 6.717884 7.781092 7.802209 2.098310 8.363090 7.769935 0.000000 2.573194 6.547360 4.317308 4.720271 5.956937 4.534815 2.586980 2.644812 2.797536 4.430836 1.089236 2.134218 2.125354 2.140601 2.654218 3.414371 3.866837 4.045119 4.584579 3.745782 4.811997 4.686320 3.897016 0.000000 5.131920 6.781894 4.727762 5.364907 7.220811 6.376640 4.129109 2.058662 3.312788 3.910705 2.192099 1.089962 2.756937 2.861697 4.182898 2.871626 4.931647 5.173855 4.162288 2.635040 5.141384 6.293580 4.135467 3.054354 0.000000 4.207092 6.575318 5.570834 6.336971 7.839281 6.531061 4.567019 2.074596 2.678799 4.211861 2.165816 1.089542 3.468344 2.692888 3.596503 3.219751 5.624433 4.647216 4.352475 3.267979 4.938371 6.732099 3.861670 2.510552 1.768444 0.000000 4.874056 6.581397 2.420332 2.766385 4.763207 4.424540 2.103874 3.489223 4.536176 4.836802 2.179430 2.832685 1.089779 2.765330 3.966732 2.867058 2.481198 4.934830 4.084870 3.736894 4.959213 3.981846 5.172928 3.049253 2.623936 3.792959 0.000000 4.736682 7.816843 3.654399 3.100727 5.297235 4.822046 2.061302 2.710955 3.404293 3.614810 2.180397 2.776713 1.089238 3.465847 4.461095 4.136878 2.998388 5.707680 5.450196 2.874147 6.100020 4.264238 3.820833 2.472505 3.062932 3.794106 1.779174 0.000000 4.910615 4.860761 3.387483 4.863565 6.073655 5.289802 3.869419 4.167848 5.284195 6.056238 2.711664 2.847056 3.032137 2.148217 3.370790 1.083645 4.175567 3.861698 2.130111 4.772457 3.364935 5.407331 6.238849 3.757368 2.304397 3.215089 2.470708 3.914236 0.000000 2.804213 2.864231 5.193224 6.905571 6.269880 4.275802 5.164471 6.962277 7.225819 9.035970 4.721862 5.743499 5.581933 3.424084 2.155581 3.859520 5.538838 1.081244 3.405119 8.128974 2.154164 5.479701 8.483192 4.725651 6.175666 5.489255 5.896673 6.535895 4.942905 0.000000 5.624382 2.878473 4.275167 6.315408 6.593379 5.710261 5.450597 6.462986 7.437260 8.463805 4.680527 5.036910 5.116931 3.423152 3.858109 2.152739 5.418052 3.404261 1.082037 7.193645 2.155137 6.216292 8.521602 5.533948 4.628042 5.046272 4.603439 6.136521 2.457214 4.300168 0.000000 6.827863 9.186475 5.878182 5.561543 8.015094 7.632959 4.938870 2.128891 3.234612 2.154803 3.779349 2.845814 3.541606 4.995789 6.277213 5.179507 5.700583 7.436453 6.515926 1.078585 7.515169 7.136130 3.156042 4.298763 2.528682 3.685743 3.468080 3.015904 4.476805 8.397665 6.912825 0.000000 4.908565 7.617532 3.330902 2.697969 2.015563 2.015770 2.628025 6.778611 7.071383 7.751124 4.938120 6.382745 4.053956 5.106692 5.077053 5.818172 2.191677 5.757980 6.430841 7.205545 6.386485 1.089313 7.627844 4.829910 6.753543 7.091632 4.502510 4.355603 6.181203 6.081390 7.179223 7.336447 0.000000 6.675050 10.933084 8.211388 7.636632 9.653508 8.709441 6.279582 3.134019 2.100389 2.153057 5.084307 4.485510 5.421531 6.487819 7.161406 7.419476 7.495537 8.517505 8.734686 3.140389 9.203121 8.430066 1.078867 4.612823 5.186167 4.739906 6.146002 4.676726 7.260039 9.136284 9.497195 4.169734 8.174735 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2482688 0.1527681 0.1164103 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= 588 RedAO= T EigKep= 2.39D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.99D-07 NBFU= 585 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= 602 601 601 602 602 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67458676278 -2061.67458676 1 2.055410009671e+03 -9.557752740284e+03 3.094806438680e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10539 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 790000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 2.21D+02 6.24D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 4.08D+01 8.00D-01. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 3.34D-01 4.61D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 2.46D-03 3.18D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 8.19D-06 2.20D-04. 101 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 1.67D-08 1.01D-05. 49 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 2.42D-11 3.13D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 2.78D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 663 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.231 -37.962 211.905 -12.935 -2.466 290.992 340.227 -43.652 223.577 -13.474 -5.699 323.896 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT77681.200S Wed Aug 25 12:02:25 2021 -5.90757569e-01 -5.35349750e-01 -1.34810777e+00 3.28231458e+02 -3.79621729e+01 2.11905252e+02 -1.29353141e+01 -2.46556821e+00 2.90991937e+02 -4.9818 -0.0012 0.0019 0.0021 5.4852 5.7161 18.8581 22.4843 29.4419 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8359 21.7656 29.3444 36.5465 43.9165 49.5135 61.2715 77.8926 84.2754 133.8570 147.2970 156.0534 169.9034 201.1265 210.4309 236.2000 252.0860 294.4866 306.6705 361.6943 374.4263 389.5290 398.4609 404.1494 428.1072 466.8150 490.4539 531.5728 537.1218 571.4429 579.2286 588.4415 652.5791 663.1359 687.8899 696.6390 730.4531 749.4883 774.6751 811.9147 822.1278 846.1477 877.2071 887.4291 889.1341 902.3213 907.2914 957.2989 987.1069 995.6635 1012.3316 1022.1815 1049.6799 1051.0399 1073.3159 1089.5931 1110.8265 1118.4228 1124.2298 1158.7520 1171.3002 1211.9093 1225.8676 1235.3219 1264.1515 1276.0887 1281.7593 1305.2083 1317.2084 1329.6065 1350.0919 1365.2969 1371.5017 1388.2884 1411.5538 1419.0958 1427.9908 1439.3659 1481.5482 1487.1947 1504.7856 1508.1771 1535.8764 1595.9164 1624.5316 3086.6394 3089.8479 3108.6187 3144.4355 3148.3241 3149.0461 3187.7350 3211.6698 3216.2211 3260.7760 3268.9834 15.2923 8.8786 9.0953 12.6146 8.3829 6.7032 10.2744 8.6103 6.6776 8.9359 8.8815 7.2174 5.9755 9.6964 6.6535 7.8940 9.8907 6.8660 6.7674 4.2398 3.4958 6.2200 8.2983 5.1379 8.0275 4.1950 5.8245 4.4154 11.2788 6.1342 7.7302 4.4688 4.7477 4.3711 3.6655 6.0533 4.1385 5.9736 4.5797 6.6705 4.5823 1.5020 1.4602 1.4622 1.9381 5.6257 1.4710 5.8308 1.3477 9.3658 2.3599 5.0650 7.6273 4.3243 4.0161 6.5838 3.3678 2.6210 2.0876 3.5658 1.6232 2.3226 2.5631 1.6801 2.0225 2.4017 2.3555 1.9627 1.5297 1.9845 1.8062 1.1484 1.5241 1.7655 2.3513 1.6291 1.5731 1.4587 1.2113 2.9358 1.1135 2.1682 3.2691 6.6275 5.9920 1.0576 1.0600 1.0838 1.1093 1.1097 1.0905 1.0895 1.0950 1.0938 1.0949 1.0984 0.0032 0.0025 0.0046 0.0099 0.0095 0.0097 0.0227 0.0308 0.0279 0.0943 0.1135 0.1036 0.1016 0.2311 0.1736 0.2595 0.3703 0.3508 0.3750 0.3268 0.2888 0.5561 0.7763 0.4944 0.8668 0.5386 0.8255 0.7351 1.9172 1.1802 1.5281 0.9117 1.1912 1.1325 1.0219 1.7308 1.3010 1.9770 1.6193 2.5908 1.8248 0.6336 0.6620 0.6785 0.9028 2.6987 0.7134 3.1483 0.7737 5.4704 1.4249 3.1181 4.9515 2.8145 2.7259 4.6052 2.4484 1.9317 1.5546 2.8209 1.3121 2.0099 2.2694 1.5106 1.9044 2.3043 2.2801 1.9700 1.5637 2.0670 1.9398 1.2613 1.6891 2.0049 2.7603 1.9330 1.8899 1.7806 1.5665 3.8257 1.4856 2.9058 4.5435 9.9454 9.3170 5.9366 5.9625 6.1706 6.4620 6.4806 6.3714 6.5231 6.6548 6.6660 6.8594 6.9156 0.2479 3.3257 1.3732 1.1916 1.4473 3.4076 0.9196 2.3183 0.3419 0.7583 0.6031 2.9661 0.0533 3.4477 2.2188 5.8298 2.9979 3.3545 12.2146 11.8291 3.1129 2.2799 12.9785 6.9482 14.6361 11.6716 14.9634 3.3407 10.2970 5.9125 5.7727 30.0416 9.6676 34.3713 28.4701 23.4251 32.2940 44.2553 89.0271 141.4389 20.7335 41.9002 31.5759 32.5158 10.5166 7.6593 11.8470 88.3343 2.8577 442.4460 57.5532 59.7921 380.3720 25.3995 21.6653 130.3403 100.5074 32.6581 89.4845 529.5703 27.4429 80.1268 10.7671 36.9877 111.9052 102.5013 50.7706 32.0608 24.4147 22.3860 14.7984 2.3404 39.6025 0.6837 22.2844 2.4729 7.0806 14.1259 26.0809 14.2754 8.7977 172.4265 100.0888 38.0345 54.7173 22.4684 13.2341 4.6619 5.9916 16.2233 5.9065 2.3491 0.0517 3.0608 1.4719 4.6459 -0.06 0.05 0.02 0.04 0.36 -0.00 -0.01 -0.24 0.00 0.19 -0.05 -0.03 0.25 -0.32 -0.05 0.06 -0.31 -0.04 -0.05 -0.00 0.02 -0.07 -0.01 0.00 -0.08 -0.02 -0.00 -0.08 -0.02 -0.00 -0.07 -0.01 0.02 -0.07 0.00 0.00 -0.08 0.01 0.05 -0.06 0.03 0.02 -0.05 0.09 0.01 -0.06 0.04 0.02 0.07 -0.12 -0.01 -0.01 0.18 0.01 -0.03 0.13 0.01 -0.07 -0.01 0.00 -0.01 0.21 0.01 0.16 -0.22 -0.03 -0.08 -0.03 -0.01 -0.08 -0.03 0.02 -0.06 0.02 0.01 -0.06 -0.00 -0.01 -0.14 0.02 0.03 -0.07 0.01 0.10 -0.08 -0.00 0.02 0.00 0.24 0.00 -0.03 0.15 0.01 -0.07 0.00 0.01 0.23 -0.15 -0.02 -0.08 -0.05 -0.01 -0.04 0.17 -0.08 -0.03 -0.08 0.03 0.13 -0.04 0.09 0.16 0.03 -0.13 0.07 -0.03 0.12 -0.13 0.01 0.18 -0.05 0.07 -0.07 -0.00 -0.02 -0.01 0.08 -0.20 -0.00 -0.05 -0.10 0.22 -0.01 0.06 -0.12 -0.01 0.07 -0.13 0.02 0.06 -0.13 -0.01 0.04 -0.08 -0.02 0.08 -0.06 -0.00 -0.03 -0.07 0.05 0.02 -0.02 -0.03 0.05 -0.03 -0.01 -0.06 -0.03 -0.08 0.04 0.13 -0.02 -0.03 -0.01 -0.03 0.02 0.06 0.05 -0.24 0.13 -0.03 0.07 -0.12 -0.08 0.16 -0.13 0.06 0.05 -0.22 0.08 0.05 -0.11 0.00 0.05 -0.19 0.01 -0.05 -0.08 -0.04 0.08 -0.01 -0.00 -0.12 -0.02 -0.15 0.18 0.15 -0.10 0.06 -0.02 0.09 -0.38 0.17 0.15 0.15 -0.01 0.01 0.01 -0.12 0.06 -0.14 0.15 0.04 -0.12 -0.09 -0.06 -0.04 0.08 -0.17 0.05 0.22 -0.08 -0.03 0.03 -0.01 -0.01 0.02 -0.04 0.21 0.04 0.03 0.05 -0.16 0.00 -0.06 0.04 -0.01 -0.09 0.10 -0.03 -0.07 0.02 0.01 -0.04 0.01 0.07 0.05 -0.02 -0.05 -0.11 -0.00 -0.02 -0.07 0.04 0.07 0.06 -0.06 -0.05 -0.09 -0.04 0.03 -0.09 -0.10 0.01 -0.01 -0.07 -0.12 0.00 0.07 -0.02 0.23 -0.07 0.03 -0.03 0.05 0.02 -0.19 0.10 -0.05 -0.06 0.19 -0.01 -0.07 0.02 -0.04 -0.09 -0.01 -0.09 -0.17 0.01 0.11 0.14 -0.08 -0.10 -0.14 -0.05 0.07 -0.26 -0.14 -0.19 0.06 -0.02 -0.03 0.39 -0.08 0.12 0.35 -0.02 -0.04 -0.11 0.00 -0.13 0.11 -0.05 -0.09 0.08 0.28 -0.02 0.00 0.09 0.20 -0.18 -0.18 0.03 -0.06 0.08 -0.01 -0.02 -0.07 -0.05 -0.09 -0.10 -0.03 -0.06 -0.11 -0.02 -0.03 0.01 -0.01 -0.00 -0.05 -0.01 -0.01 0.07 -0.01 -0.01 0.00 0.04 0.13 -0.00 -0.04 -0.13 0.01 -0.03 0.00 0.09 0.03 0.11 -0.00 -0.05 -0.15 0.01 0.00 -0.01 -0.07 -0.02 -0.04 0.00 0.09 -0.12 0.07 -0.06 -0.11 -0.12 -0.03 -0.09 0.01 0.01 0.04 -0.04 -0.01 -0.02 -0.08 -0.03 0.02 0.07 0.00 0.00 0.11 -0.06 -0.21 0.01 0.07 0.21 -0.01 -0.09 -0.25 0.01 0.03 0.04 -0.05 0.18 -0.25 0.22 -0.09 -0.17 -0.15 -0.05 0.03 -0.06 0.09 0.13 0.07 0.03 0.01 -0.03 -0.08 -0.10 0.03 -0.15 0.06 0.07 0.03 -0.01 -0.04 0.05 -0.15 -0.04 -0.03 0.01 -0.03 0.01 -0.04 -0.02 0.09 0.32 0.18 -0.02 -0.12 -0.09 -0.06 -0.06 -0.11 0.05 -0.11 -0.08 -0.02 -0.14 -0.06 -0.02 -0.03 -0.04 -0.00 -0.20 -0.04 -0.01 -0.07 -0.01 0.01 0.04 0.00 0.03 -0.13 0.00 0.02 0.23 0.09 0.03 -0.00 0.02 -0.06 -0.05 0.02 0.08 0.14 0.10 -0.03 -0.12 -0.09 -0.09 -0.01 -0.11 -0.10 -0.08 -0.16 0.09 -0.12 -0.07 0.05 -0.08 -0.12 -0.00 -0.28 -0.06 0.01 0.13 0.02 0.05 -0.17 0.01 0.00 0.32 0.11 -0.10 -0.15 0.06 0.12 0.15 0.14 -0.05 -0.00 -0.04 0.02 -0.01 0.05 -0.05 0.11 -0.08 -0.00 0.13 0.05 0.01 -0.05 0.15 -0.06 -0.18 -0.05 -0.07 0.02 -0.11 0.02 -0.03 0.04 0.14 0.24 0.14 -0.00 -0.10 0.03 0.02 0.02 -0.08 0.02 -0.04 0.00 0.00 -0.01 -0.15 0.02 0.01 -0.05 -0.01 0.00 -0.03 0.04 0.00 -0.04 -0.04 0.05 -0.03 -0.01 -0.00 0.00 0.04 -0.01 -0.01 -0.06 -0.22 -0.03 0.02 -0.00 0.01 -0.02 -0.09 0.04 0.12 0.19 0.13 0.02 0.08 -0.08 -0.02 -0.10 -0.00 0.04 -0.02 0.06 0.07 -0.03 -0.13 -0.01 -0.03 -0.23 0.05 -0.00 -0.05 -0.03 -0.01 0.02 0.06 -0.01 0.00 -0.16 -0.44 -0.11 -0.01 -0.15 0.09 0.20 0.36 0.20 -0.06 -0.02 -0.02 -0.01 0.10 -0.01 0.21 -0.03 0.07 0.11 -0.11 -0.02 -0.11 0.23 0.08 0.27 0.13 -0.07 0.17 -0.08 0.02 -0.07 0.06 0.01 0.01 0.17 0.06 -0.21 -0.26 -0.04 -0.04 -0.01 -0.02 -0.08 0.07 -0.05 0.09 0.01 0.01 -0.06 -0.07 -0.01 -0.05 -0.03 -0.01 -0.07 -0.10 -0.01 0.14 -0.05 0.03 -0.04 0.00 -0.01 -0.06 -0.07 -0.01 -0.20 -0.20 -0.06 -0.04 -0.00 -0.01 0.07 0.03 0.04 -0.07 -0.03 0.03 -0.05 -0.01 -0.02 -0.12 0.14 -0.05 -0.09 0.04 -0.12 0.11 -0.00 0.01 0.12 0.10 0.00 -0.07 -0.13 -0.01 -0.03 0.04 -0.01 -0.06 -0.08 -0.01 -0.29 -0.33 -0.11 0.02 -0.12 0.11 -0.03 0.00 0.07 0.02 -0.03 0.04 -0.03 -0.03 -0.03 0.04 -0.12 0.06 0.17 0.03 -0.17 -0.20 0.17 0.23 0.11 -0.13 -0.23 -0.15 0.10 -0.09 0.02 -0.05 0.06 -0.09 -0.10 0.01 0.08 0.09 -0.02 0.00 0.05 0.03 0.03 -0.06 0.15 -0.05 -0.00 -0.09 0.01 0.07 0.04 0.01 0.02 0.03 0.00 0.09 0.03 -0.00 -0.01 -0.05 0.00 0.00 0.01 -0.01 0.08 0.01 0.12 0.06 0.04 -0.01 0.02 -0.00 -0.05 -0.10 0.05 -0.04 -0.02 -0.04 0.03 0.15 0.04 0.06 -0.21 0.14 0.04 -0.02 0.29 0.00 -0.05 -0.08 -0.08 -0.05 -0.17 -0.01 0.12 0.04 0.00 -0.04 -0.00 -0.02 0.09 0.00 0.21 0.12 0.08 -0.08 -0.37 0.20 -0.11 -0.04 -0.10 0.05 -0.04 0.04 0.02 0.08 -0.04 0.08 0.20 -0.13 0.01 0.11 0.01 0.10 -0.01 0.09 -0.10 -0.02 0.07 0.09 -0.02 -0.15 -0.04 0.03 0.10 -0.17 -0.06 0.03 -0.06 -0.02 -0.06 0.01 0.02 0.03 -0.04 -0.03 0.16 0.12 -0.03 -0.15 -0.02 -0.07 0.05 0.01 -0.05 0.03 -0.05 -0.14 0.04 0.05 0.07 -0.08 0.02 -0.03 0.01 -0.06 -0.13 0.02 0.02 0.04 0.04 -0.01 -0.04 0.00 -0.00 0.02 0.00 -0.17 -0.09 -0.07 0.03 0.18 0.03 -0.03 -0.17 0.16 -0.08 0.01 0.30 0.23 -0.16 -0.13 0.12 0.03 -0.29 -0.08 -0.18 0.05 0.05 0.02 -0.01 -0.08 -0.16 0.01 0.12 0.10 0.08 -0.05 0.04 -0.05 -0.26 -0.16 -0.15 -0.10 0.09 -0.00 -0.13 -0.06 -0.05 0.16 0.10 -0.11 -0.05 -0.13 0.05 0.02 -0.01 0.04 0.02 0.02 0.09 0.23 -0.22 -0.08 0.01 -0.18 0.02 -0.02 -0.09 0.03 0.11 0.06 -0.00 -0.05 -0.04 0.01 0.02 -0.16 0.08 0.02 -0.05 -0.04 -0.04 0.05 0.02 -0.05 0.06 0.02 -0.02 0.22 -0.00 0.10 -0.08 -0.04 -0.05 0.07 0.01 -0.01 0.28 -0.01 0.09 -0.09 0.01 -0.05 0.14 -0.01 0.02 -0.03 0.00 0.05 0.05 0.01 -0.05 0.02 0.01 0.05 -0.27 0.08 0.06 -0.11 0.21 -0.04 -0.08 -0.05 0.08 0.09 0.04 -0.02 0.28 0.01 -0.06 0.01 0.00 0.03 0.38 -0.02 0.13 -0.14 0.00 -0.06 -0.04 -0.05 0.04 0.15 0.01 0.10 -0.00 -0.07 0.10 -0.12 0.13 0.01 -0.02 -0.04 -0.07 -0.11 -0.03 -0.05 -0.02 0.05 -0.06 -0.06 -0.01 0.05 -0.09 -0.01 -0.10 0.19 0.10 -0.16 0.10 0.06 -0.20 -0.03 -0.00 0.02 -0.04 -0.02 -0.12 0.06 0.05 -0.00 -0.03 0.01 0.06 0.00 -0.08 0.07 0.02 -0.08 0.15 0.14 -0.07 -0.01 -0.06 -0.03 0.08 0.06 -0.05 0.19 0.22 -0.05 -0.13 0.11 0.06 0.14 0.10 -0.03 -0.05 -0.05 -0.00 -0.22 -0.03 -0.00 0.10 -0.04 -0.00 -0.15 0.04 0.04 -0.22 0.04 0.05 -0.06 -0.01 -0.00 0.01 -0.03 0.07 0.16 0.16 -0.08 0.03 0.01 -0.02 0.23 0.30 -0.05 -0.11 0.15 0.08 -0.08 -0.09 -0.01 -0.26 -0.13 -0.05 0.16 -0.00 0.17 -0.04 0.01 -0.06 0.03 0.03 -0.10 -0.05 -0.07 -0.11 -0.02 0.01 0.12 -0.12 -0.10 -0.04 0.07 -0.04 -0.06 -0.01 0.08 -0.15 0.13 0.04 -0.10 -0.06 -0.01 0.06 -0.04 -0.02 0.03 -0.01 0.11 -0.21 0.01 -0.02 0.02 -0.03 -0.02 0.13 0.00 -0.04 0.12 -0.03 0.05 0.12 0.01 -0.01 -0.09 -0.00 -0.05 0.06 -0.03 0.08 0.07 -0.11 0.05 -0.06 -0.02 0.01 0.04 -0.06 -0.04 -0.03 0.09 -0.01 0.03 -0.16 -0.09 0.01 0.01 0.37 -0.20 -0.03 0.04 -0.45 -0.02 -0.07 0.01 0.03 0.02 0.03 -0.02 0.10 0.13 0.02 -0.09 0.04 -0.05 0.15 0.05 -0.23 0.07 -0.08 -0.12 -0.11 -0.03 0.18 -0.04 0.10 -0.04 -0.15 0.04 -0.04 -0.10 -0.02 0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.02 0.02 0.00 -0.02 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.03 0.00 -0.00 -0.00 0.01 0.04 0.02 0.07 0.23 0.01 -0.04 -0.10 0.02 0.00 0.00 -0.01 0.14 0.44 -0.01 -0.04 -0.10 0.02 -0.01 0.00 -0.01 0.05 0.18 0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 -0.03 -0.01 -0.00 -0.01 0.04 -0.03 -0.00 0.00 -0.06 0.01 -0.02 -0.00 0.01 0.01 -0.01 -0.09 -0.26 0.03 0.20 0.61 -0.02 -0.12 -0.34 0.03 -0.03 0.01 -0.01 -0.01 -0.00 -0.00 0.03 -0.00 0.01 0.24 -0.06 0.08 -0.04 -0.01 0.13 0.00 0.01 0.05 0.14 0.16 0.12 -0.04 -0.03 -0.14 0.14 0.13 0.09 -0.12 -0.00 -0.09 -0.14 -0.19 -0.10 -0.08 -0.09 -0.05 -0.03 0.10 0.05 -0.10 -0.04 -0.09 -0.10 -0.11 -0.08 0.00 -0.06 -0.21 -0.08 -0.04 -0.00 -0.04 -0.01 -0.02 -0.04 0.04 -0.01 0.00 -0.01 0.06 -0.04 0.03 -0.06 -0.01 0.12 -0.05 -0.12 -0.08 -0.04 -0.02 0.08 -0.05 0.04 0.00 0.03 -0.01 0.09 0.05 -0.14 0.04 -0.10 -0.09 -0.13 -0.08 -0.04 -0.09 -0.05 0.19 -0.12 -0.16 -0.02 -0.04 -0.41 -0.05 0.04 -0.01 -0.03 0.02 -0.07 -0.01 0.19 -0.06 -0.17 -0.13 -0.06 0.07 0.07 0.01 0.06 0.21 0.11 0.13 -0.06 -0.05 -0.04 0.05 0.20 0.00 0.02 -0.10 -0.02 -0.04 -0.08 0.07 0.07 0.13 -0.05 -0.02 -0.01 0.11 0.02 0.03 0.01 -0.09 0.00 0.00 -0.04 0.01 0.06 0.02 -0.01 -0.03 0.04 0.04 0.02 -0.00 0.03 -0.13 0.10 0.20 -0.04 0.07 -0.08 -0.03 0.04 -0.10 -0.08 -0.01 -0.09 0.04 0.02 -0.07 -0.07 0.01 -0.12 -0.10 -0.11 -0.10 0.05 -0.06 -0.01 -0.09 -0.05 -0.10 0.01 0.02 -0.02 0.03 0.02 -0.00 0.04 -0.07 0.06 0.04 -0.00 0.03 0.09 0.01 0.04 -0.42 0.19 0.13 -0.09 0.11 0.52 -0.09 -0.01 -0.08 -0.06 0.02 -0.13 -0.13 -0.18 -0.10 0.07 -0.08 -0.01 -0.06 -0.03 -0.04 0.03 0.07 -0.00 0.07 -0.03 0.01 -0.09 0.04 0.08 0.19 0.10 0.25 -0.19 -0.16 -0.00 -0.02 -0.10 -0.13 -0.04 -0.13 -0.15 -0.03 -0.04 0.04 0.08 0.09 0.04 0.07 0.04 0.02 0.04 -0.05 -0.03 0.02 0.10 -0.05 0.05 0.05 0.04 0.12 0.03 -0.18 -0.01 0.07 -0.02 -0.03 0.04 -0.02 -0.05 0.03 -0.03 -0.06 0.03 0.11 -0.06 0.01 -0.05 -0.08 -0.02 -0.06 0.08 0.04 0.02 -0.09 0.00 -0.05 -0.02 0.02 0.04 0.03 -0.05 -0.02 0.02 0.22 -0.06 0.04 -0.05 0.03 0.05 0.07 0.12 0.39 -0.02 -0.11 0.10 0.08 -0.45 -0.07 0.05 -0.02 -0.04 0.00 -0.07 -0.09 -0.05 -0.06 0.10 0.07 0.03 0.18 0.07 0.14 -0.00 -0.11 -0.05 0.03 -0.02 0.02 -0.10 0.05 0.06 -0.18 -0.16 -0.20 0.08 0.01 0.14 -0.18 -0.04 -0.02 0.09 0.09 0.20 -0.00 -0.12 -0.08 0.17 0.26 0.08 0.15 0.13 0.03 0.04 -0.12 -0.04 0.05 0.06 -0.03 0.08 0.07 0.04 0.02 -0.02 -0.14 0.02 0.07 -0.01 -0.02 0.04 -0.00 -0.04 0.04 -0.03 0.03 -0.16 -0.04 -0.05 0.00 -0.03 -0.08 -0.03 -0.05 0.14 0.14 0.03 -0.09 -0.01 -0.03 -0.04 -0.14 0.00 0.05 -0.12 -0.05 0.05 0.15 -0.03 0.07 -0.02 0.04 -0.02 0.07 0.11 0.07 -0.05 -0.13 0.02 0.01 -0.20 -0.06 0.06 -0.01 -0.03 -0.02 -0.05 -0.08 -0.07 -0.04 0.17 0.22 0.06 -0.21 -0.18 -0.09 -0.01 -0.30 -0.11 0.01 -0.02 0.04 0.12 0.01 -0.07 0.09 0.05 -0.02 -0.01 -0.06 0.06 -0.13 -0.08 -0.08 0.03 -0.02 0.06 0.02 -0.07 -0.06 -0.07 -0.08 -0.03 -0.06 -0.04 -0.01 -0.03 0.05 0.02 -0.05 0.17 -0.08 -0.00 0.04 0.00 -0.17 0.16 -0.05 0.05 0.28 -0.02 0.03 0.14 0.00 0.09 0.14 0.02 0.02 -0.06 0.00 -0.00 -0.04 0.04 -0.00 -0.20 0.08 -0.07 -0.03 -0.01 0.02 -0.20 0.07 -0.03 -0.09 0.03 -0.03 0.04 0.02 -0.02 0.20 -0.07 -0.00 -0.04 0.00 0.09 0.08 0.09 -0.32 0.24 -0.09 -0.13 0.19 0.16 0.15 0.17 -0.01 -0.05 -0.05 0.08 -0.05 -0.36 0.09 -0.09 -0.05 -0.02 -0.04 -0.09 0.02 -0.01 0.09 0.04 -0.02 0.01 -0.02 -0.02 -0.00 0.02 0.21 0.18 0.04 0.19 0.16 0.02 -0.21 -0.09 -0.17 -0.07 -0.07 -0.02 0.01 -0.02 -0.07 0.05 0.08 0.01 0.05 0.04 0.00 0.01 -0.04 -0.01 0.00 -0.12 0.09 0.00 -0.02 -0.00 -0.14 -0.07 0.20 -0.01 -0.08 0.01 0.00 -0.04 -0.00 -0.03 -0.04 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.01 -0.01 0.03 -0.02 0.04 0.05 0.01 -0.00 0.03 -0.02 -0.08 -0.06 0.02 0.02 -0.04 -0.01 0.02 -0.24 0.10 0.02 0.06 0.00 -0.08 -0.06 -0.08 -0.45 -0.03 0.11 -0.12 -0.13 0.51 -0.05 -0.05 0.01 0.03 0.02 -0.02 -0.00 0.06 -0.02 0.04 0.08 0.01 -0.02 -0.03 0.05 0.01 -0.09 -0.03 0.00 -0.00 0.02 0.00 -0.00 -0.01 0.04 0.09 0.02 -0.09 -0.04 -0.07 0.12 -0.03 0.07 0.15 0.08 0.03 -0.13 0.01 -0.08 0.02 0.11 -0.07 0.09 0.05 -0.07 -0.04 -0.04 0.03 -0.02 -0.07 -0.02 -0.02 -0.15 0.08 -0.18 -0.06 -0.01 -0.01 -0.00 -0.02 -0.01 0.01 -0.00 0.01 -0.01 -0.01 -0.05 0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.01 0.01 -0.05 0.09 -0.03 0.00 -0.01 0.01 0.05 0.01 0.03 0.05 -0.06 0.01 0.01 -0.06 -0.01 0.12 -0.49 0.09 -0.20 -0.07 0.43 -0.34 0.00 -0.05 -0.19 -0.13 0.17 0.01 -0.02 -0.01 -0.02 0.00 0.02 0.02 -0.01 0.01 -0.12 0.15 -0.03 0.07 0.01 0.04 0.08 -0.15 0.04 -0.02 0.01 -0.05 0.05 -0.01 0.03 -0.02 -0.05 0.00 0.04 0.02 0.05 -0.04 0.03 -0.03 -0.08 -0.03 -0.03 0.07 -0.01 0.04 -0.03 0.02 -0.15 0.06 -0.01 -0.13 -0.06 0.01 0.07 -0.01 0.05 0.11 0.02 -0.05 0.17 0.09 0.01 0.00 -0.01 0.02 0.06 0.04 -0.00 0.00 -0.05 0.04 0.05 0.03 -0.00 0.01 0.04 -0.00 -0.05 -0.06 0.00 -0.02 -0.12 0.04 -0.07 -0.00 -0.02 -0.06 -0.02 0.01 -0.02 0.06 -0.01 0.03 0.01 0.14 0.11 0.25 -0.39 0.18 -0.10 0.05 0.53 0.20 -0.08 0.03 0.10 0.07 -0.13 -0.06 0.08 0.07 0.06 0.00 -0.06 -0.13 0.01 -0.05 -0.25 0.06 -0.09 -0.03 0.01 -0.03 0.16 -0.04 0.11 -0.07 0.02 0.00 0.16 -0.06 0.05 0.00 0.10 -0.06 -0.07 -0.07 -0.11 -0.05 -0.10 0.01 0.15 0.02 0.10 -0.08 0.07 -0.02 0.00 -0.04 0.01 0.00 -0.02 0.01 0.04 0.01 -0.02 -0.05 0.07 0.15 0.02 0.14 -0.01 0.01 0.00 -0.01 -0.07 -0.02 0.13 0.02 -0.05 0.03 -0.15 -0.02 0.10 -0.03 0.00 -0.01 0.03 -0.02 -0.14 -0.12 0.07 -0.09 0.03 -0.03 -0.00 0.03 0.04 -0.18 0.01 -0.09 0.06 0.02 0.01 -0.01 -0.12 0.10 0.13 0.01 0.42 -0.00 0.11 0.06 -0.29 0.15 -0.14 0.02 -0.01 0.03 -0.20 -0.21 -0.01 0.14 0.08 -0.05 -0.19 -0.27 0.15 -0.16 0.06 -0.05 0.00 0.01 -0.12 0.08 0.01 0.04 -0.02 -0.06 0.04 0.25 0.17 -0.07 -0.02 0.01 -0.10 0.04 0.02 0.03 0.11 0.04 0.08 -0.01 -0.11 -0.02 -0.07 0.07 -0.06 -0.00 0.04 0.04 0.03 0.04 0.03 0.02 0.04 -0.03 -0.02 -0.07 0.06 -0.16 -0.03 -0.05 0.00 -0.10 0.13 -0.04 -0.10 -0.03 -0.07 -0.14 -0.01 -0.00 -0.06 -0.16 -0.07 0.03 -0.01 0.01 -0.12 -0.01 -0.13 0.03 0.07 -0.15 0.06 0.02 0.01 0.05 0.11 -0.14 -0.00 0.06 -0.05 0.02 -0.03 -0.02 -0.03 0.08 -0.15 -0.07 -0.28 -0.01 -0.03 0.02 0.22 -0.25 0.27 -0.07 -0.06 0.15 0.18 -0.11 -0.28 -0.06 -0.14 -0.10 -0.14 -0.00 0.14 -0.17 0.09 0.04 0.02 -0.01 0.08 -0.07 -0.00 -0.07 -0.04 -0.07 0.02 0.10 0.02 0.02 0.04 0.00 -0.02 0.04 0.02 0.04 0.02 0.07 0.03 0.02 -0.02 0.03 -0.05 -0.02 -0.04 -0.03 -0.00 0.02 0.02 -0.03 0.02 0.02 -0.02 0.00 -0.01 0.04 -0.16 0.03 -0.01 -0.07 -0.08 0.04 -0.17 0.01 0.09 0.05 0.02 0.07 0.05 0.04 0.07 0.25 -0.03 -0.02 -0.00 -0.00 0.05 0.04 -0.11 -0.07 -0.12 -0.15 -0.01 0.01 0.02 -0.09 -0.19 -0.14 0.00 0.05 -0.02 -0.04 0.01 -0.00 0.01 -0.22 0.02 -0.06 0.11 -0.08 -0.07 -0.13 -0.25 0.06 -0.22 0.02 0.02 -0.19 -0.05 0.04 0.49 0.03 0.19 0.16 -0.19 -0.15 -0.17 -0.17 0.00 0.01 0.02 0.01 0.06 -0.03 -0.05 0.00 -0.01 -0.05 0.03 0.18 -0.10 0.03 0.00 -0.07 0.12 -0.08 0.02 -0.05 -0.17 -0.14 -0.09 -0.04 0.08 -0.05 0.10 0.04 0.12 0.14 -0.04 -0.04 -0.06 -0.04 -0.04 -0.05 -0.05 0.04 0.04 0.17 0.01 -0.07 0.04 -0.01 0.07 0.16 0.06 0.09 0.14 -0.05 -0.13 0.01 -0.01 0.01 0.13 -0.08 -0.17 0.01 0.04 0.02 -0.01 -0.01 -0.04 0.13 -0.04 -0.17 -0.10 -0.02 -0.03 -0.01 0.03 -0.06 0.00 -0.08 0.08 -0.02 0.03 0.03 0.29 -0.02 -0.04 0.09 -0.25 0.07 0.01 0.06 0.30 0.18 0.18 0.10 0.12 -0.04 0.08 0.08 -0.09 -0.14 0.05 -0.04 -0.09 0.22 -0.06 -0.13 -0.16 -0.05 -0.05 0.03 -0.12 0.12 0.03 0.06 0.07 -0.04 -0.01 0.01 -0.06 0.02 0.03 0.06 -0.05 0.02 -0.04 0.01 0.08 0.03 0.01 0.02 -0.01 0.02 -0.02 -0.04 -0.01 -0.07 -0.02 -0.02 -0.02 -0.03 -0.02 -0.02 -0.03 0.02 0.01 0.08 0.00 0.04 0.04 0.04 -0.01 -0.04 -0.04 -0.01 0.14 0.12 0.04 0.18 0.21 0.03 -0.03 -0.18 0.02 0.00 -0.03 -0.03 0.04 -0.19 -0.01 0.04 0.08 -0.07 -0.05 -0.01 -0.01 0.02 0.06 -0.07 -0.01 0.00 -0.03 -0.02 0.02 0.01 0.08 0.00 0.04 0.02 0.14 -0.00 0.05 0.00 -0.11 -0.11 -0.07 -0.03 -0.05 -0.09 0.05 -0.17 -0.48 0.07 -0.01 -0.60 -0.05 0.02 0.09 -0.08 -0.07 -0.02 -0.02 -0.04 0.00 -0.06 -0.01 0.04 0.03 0.02 -0.03 -0.02 0.07 -0.01 -0.02 -0.14 0.11 -0.00 0.12 0.00 -0.16 -0.01 -0.01 -0.01 0.00 -0.02 -0.00 0.08 -0.07 0.13 0.01 0.03 0.02 0.03 0.04 0.03 0.01 -0.03 -0.01 -0.09 -0.11 -0.04 -0.07 -0.15 -0.07 0.08 -0.06 0.02 -0.05 0.13 -0.01 0.02 0.33 -0.04 -0.08 -0.03 0.02 -0.03 0.04 0.07 -0.11 -0.09 0.02 -0.03 0.08 0.06 0.04 0.03 0.02 -0.04 -0.07 0.04 0.00 0.04 0.06 -0.00 -0.02 -0.01 -0.16 -0.18 -0.05 -0.12 -0.22 -0.08 -0.12 -0.13 0.00 0.29 -0.10 0.08 0.11 0.07 -0.16 -0.11 -0.25 0.00 -0.25 -0.36 0.07 -0.04 0.12 0.05 0.07 0.06 0.03 0.09 0.06 0.11 -0.02 -0.06 -0.03 0.01 -0.01 0.04 0.05 -0.01 -0.03 0.08 -0.03 -0.02 -0.04 0.02 0.06 0.01 -0.02 0.02 0.01 0.03 -0.01 -0.06 0.06 -0.03 -0.01 -0.00 -0.02 0.02 -0.03 -0.03 0.01 0.01 0.00 -0.01 -0.03 0.21 0.01 0.11 0.11 0.07 -0.13 0.07 -0.08 0.01 -0.14 -0.13 0.16 -0.11 0.01 -0.01 -0.15 0.01 -0.03 -0.06 -0.16 0.04 0.02 0.06 0.01 0.02 -0.01 -0.01 -0.03 -0.04 -0.07 0.09 -0.02 -0.03 -0.05 0.03 0.00 0.00 0.15 -0.07 0.24 0.13 0.32 0.13 0.01 0.05 -0.09 0.24 -0.37 0.10 0.05 -0.09 -0.21 0.10 -0.06 -0.23 -0.28 0.04 0.10 0.19 0.05 0.06 -0.03 -0.03 -0.04 -0.09 -0.05 -0.08 0.05 0.02 0.02 0.00 -0.01 -0.01 0.01 0.00 0.00 0.15 0.07 -0.21 0.00 -0.22 0.17 -0.03 0.29 -0.13 -0.09 -0.21 0.16 -0.26 0.31 0.13 0.01 0.01 0.02 0.01 0.04 0.03 -0.00 -0.02 -0.01 -0.03 -0.09 -0.07 -0.05 -0.14 -0.08 0.00 0.01 0.02 -0.01 -0.02 0.03 0.04 0.08 0.01 -0.02 0.01 0.04 0.14 -0.07 -0.01 0.01 -0.00 0.00 -0.03 0.04 0.01 0.02 0.03 0.02 -0.03 -0.07 -0.00 0.21 -0.03 -0.09 -0.01 -0.02 -0.01 -0.12 -0.16 -0.10 -0.11 -0.26 -0.09 -0.10 -0.12 0.03 0.19 0.08 0.08 -0.07 -0.11 -0.19 -0.04 0.02 0.06 0.02 -0.01 -0.01 -0.03 0.12 -0.00 0.05 0.06 0.03 0.17 -0.02 -0.14 -0.03 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.00 -0.06 0.15 -0.07 0.20 -0.17 0.03 0.07 0.05 0.00 -0.06 0.04 -0.08 -0.12 -0.11 0.07 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.02 0.09 0.04 0.06 0.04 -0.08 -0.10 -0.03 0.05 0.15 -0.04 -0.07 -0.15 -0.01 0.04 0.05 -0.04 -0.02 -0.10 0.11 -0.04 -0.06 0.00 -0.01 -0.13 -0.00 -0.02 -0.01 -0.01 0.09 0.27 -0.01 -0.01 0.06 0.01 0.00 0.01 0.00 0.07 0.04 0.11 0.08 0.23 0.05 0.05 0.02 -0.11 0.09 -0.19 0.00 -0.09 -0.08 -0.22 0.01 -0.12 -0.06 -0.11 -0.23 0.02 -0.11 -0.55 0.02 -0.04 -0.01 -0.01 0.03 0.14 -0.01 0.01 0.01 0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.12 -0.04 0.12 -0.09 0.07 -0.12 -0.01 0.25 -0.14 0.02 -0.24 0.21 0.09 -0.12 -0.19 -0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 0.01 0.00 0.01 -0.01 0.11 0.02 0.07 0.05 -0.07 -0.11 -0.05 0.01 0.05 -0.04 -0.04 -0.03 -0.02 0.01 0.01 -0.05 -0.02 0.09 0.03 -0.03 -0.02 0.00 0.01 -0.04 -0.00 -0.01 -0.01 -0.01 0.02 0.08 0.01 0.23 0.04 0.09 0.01 0.01 0.00 0.09 0.02 0.13 0.08 0.26 0.06 0.02 0.01 -0.14 -0.23 -0.24 -0.10 -0.03 -0.05 0.09 0.02 -0.05 -0.06 -0.08 -0.08 0.02 -0.00 -0.18 0.02 -0.03 -0.02 -0.02 0.45 0.08 0.21 0.02 0.02 0.01 0.01 0.01 -0.01 0.03 -0.02 -0.00 0.08 -0.08 0.01 -0.12 0.11 -0.00 -0.04 -0.05 0.02 0.04 0.00 0.03 0.05 0.11 0.02 0.00 -0.01 0.00 -0.00 0.03 0.02 -0.02 -0.01 -0.00 0.00 -0.08 -0.03 -0.02 -0.13 -0.08 0.11 -0.02 0.07 0.03 0.15 -0.01 -0.06 -0.07 0.00 -0.02 0.10 -0.01 0.02 0.04 -0.09 -0.06 -0.08 0.02 -0.09 -0.11 0.03 0.00 0.03 0.02 0.06 0.27 0.00 -0.02 -0.05 -0.04 -0.02 -0.01 -0.00 -0.06 -0.20 -0.04 -0.06 -0.20 -0.08 -0.05 -0.11 0.00 0.18 -0.05 0.09 0.11 0.01 -0.03 -0.08 -0.08 -0.00 -0.16 -0.33 0.04 -0.23 -0.56 0.05 0.01 0.06 0.03 -0.09 -0.12 -0.05 -0.03 -0.02 -0.01 0.01 -0.00 0.00 0.07 -0.02 -0.00 -0.01 0.01 -0.00 0.01 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.02 0.08 0.19 0.07 -0.07 -0.13 -0.05 0.03 0.12 0.05 0.17 -0.03 -0.10 0.06 0.02 -0.01 0.03 -0.04 -0.01 0.05 -0.02 -0.05 0.02 -0.01 0.01 -0.19 0.04 -0.11 -0.00 -0.01 0.01 0.03 0.00 0.13 -0.18 0.06 0.06 -0.07 -0.16 -0.05 -0.11 0.04 0.07 -0.00 0.01 0.01 -0.02 0.01 0.00 0.17 -0.02 -0.10 -0.03 -0.07 -0.03 -0.03 0.03 0.07 -0.17 0.15 -0.05 -0.00 -0.21 0.22 -0.22 0.09 -0.08 0.03 0.01 0.12 -0.09 0.06 0.09 -0.24 -0.54 -0.19 0.01 0.02 0.01 -0.03 -0.03 -0.01 -0.00 0.00 -0.01 -0.05 0.02 -0.00 0.02 -0.01 -0.00 -0.02 0.03 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.01 0.03 0.04 0.21 0.09 0.01 -0.11 -0.03 0.12 0.12 0.04 -0.12 -0.02 0.01 -0.15 0.02 0.02 -0.02 0.02 0.01 -0.05 0.01 0.06 -0.03 0.04 0.01 0.16 -0.00 0.13 -0.00 0.00 -0.01 -0.05 -0.01 -0.11 0.12 -0.06 -0.04 -0.02 -0.17 -0.09 0.09 0.00 -0.06 0.00 -0.01 -0.02 0.04 -0.05 -0.03 -0.15 -0.03 0.01 -0.15 -0.02 0.02 -0.25 0.01 0.06 0.10 -0.06 0.04 0.01 0.13 -0.12 0.15 -0.05 0.13 -0.07 -0.08 -0.10 0.00 -0.12 -0.07 -0.13 -0.61 -0.23 -0.01 -0.02 -0.02 -0.01 -0.16 -0.08 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 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 0.07 0.23 0.07 0.05 0.22 0.08 0.01 0.01 0.02 0.07 -0.03 -0.01 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.02 -0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 -0.05 -0.07 -0.02 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.12 -0.22 -0.08 0.01 0.01 0.02 0.08 0.03 -0.01 0.14 -0.03 -0.05 0.01 -0.02 0.00 -0.00 0.00 -0.02 -0.00 -0.02 -0.02 0.01 0.05 0.00 0.02 0.04 0.00 -0.14 -0.20 -0.07 0.00 0.00 0.00 -0.31 -0.72 -0.25 -0.03 0.01 0.07 -0.03 0.01 0.02 0.01 -0.01 -0.00 -0.01 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.03 -0.08 -0.01 0.02 0.09 0.01 0.01 0.09 -0.01 -0.02 -0.17 0.01 0.06 -0.26 0.03 0.05 -0.04 0.06 -0.01 -0.02 -0.04 -0.12 0.23 -0.04 -0.14 -0.11 0.08 -0.23 0.00 0.00 -0.01 0.29 -0.11 0.12 -0.06 -0.00 0.06 0.05 0.00 -0.05 0.06 0.01 0.03 -0.00 -0.01 -0.01 0.08 -0.06 -0.03 -0.08 0.02 0.08 -0.24 0.07 0.06 -0.26 0.02 -0.00 0.15 -0.07 0.03 -0.00 0.24 -0.23 -0.06 0.01 -0.29 0.27 -0.18 0.12 0.05 -0.13 0.12 0.14 -0.01 -0.03 -0.01 -0.01 -0.01 0.05 -0.10 -0.07 -0.00 0.01 0.01 -0.01 0.00 0.00 0.04 0.02 0.02 -0.02 0.08 -0.04 0.02 0.04 0.01 0.01 -0.01 0.03 -0.01 -0.07 0.11 0.04 0.05 0.01 -0.03 -0.03 -0.01 -0.02 -0.00 0.00 -0.05 0.02 0.03 0.06 -0.06 -0.05 -0.04 -0.01 0.02 0.07 0.28 -0.03 -0.04 -0.21 -0.02 -0.05 -0.11 -0.02 -0.05 -0.05 -0.03 0.06 0.06 -0.01 0.04 0.12 0.01 -0.01 -0.01 0.01 -0.02 -0.14 0.01 0.01 -0.07 -0.11 -0.02 0.03 0.01 -0.08 -0.08 0.03 0.03 -0.04 -0.05 0.04 -0.06 -0.04 0.25 -0.14 0.09 -0.02 0.13 -0.28 -0.11 -0.45 -0.05 0.18 0.46 -0.02 0.05 0.12 0.01 -0.06 -0.06 -0.01 -0.06 -0.09 -0.15 -0.00 0.06 0.03 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.05 -0.08 -0.07 0.02 -0.15 0.08 -0.05 -0.10 -0.01 -0.03 0.02 -0.07 0.07 0.17 -0.20 0.02 0.04 0.02 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.04 -0.05 0.09 -0.03 -0.11 -0.04 0.02 0.02 0.01 0.03 0.18 -0.02 -0.03 -0.12 -0.03 -0.01 -0.04 -0.01 0.11 0.15 0.05 0.02 0.03 -0.02 0.04 0.07 0.01 0.00 -0.00 -0.00 0.00 -0.08 0.00 -0.01 0.18 0.29 0.00 0.01 0.00 -0.06 -0.16 0.09 -0.04 0.00 -0.04 -0.09 -0.15 -0.13 -0.06 -0.21 -0.02 0.06 0.11 0.02 -0.07 -0.37 -0.03 0.07 0.25 -0.01 0.01 -0.04 0.02 -0.02 -0.05 -0.02 0.18 0.23 0.41 0.01 0.03 0.01 -0.02 0.01 0.04 -0.04 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.14 0.08 -0.00 -0.09 -0.01 -0.02 -0.08 0.02 0.03 -0.10 0.01 0.08 0.29 -0.12 -0.09 -0.05 0.07 -0.01 -0.14 -0.11 -0.03 0.07 0.05 -0.16 -0.02 0.01 -0.03 0.00 0.01 0.00 0.07 -0.05 -0.07 -0.01 -0.06 0.10 -0.02 -0.02 0.06 0.15 0.01 -0.02 0.00 0.01 0.01 -0.10 0.05 0.03 -0.20 -0.09 0.05 0.36 -0.05 -0.08 0.26 -0.12 -0.07 0.12 -0.09 0.03 -0.02 0.22 -0.21 0.23 0.31 -0.14 -0.05 -0.16 0.00 0.02 0.16 0.08 -0.18 -0.11 0.00 0.01 0.01 0.02 -0.07 0.08 0.07 -0.01 0.00 0.02 -0.02 0.01 0.00 -0.19 0.15 0.25 0.07 -0.14 0.08 0.01 0.02 0.02 0.00 0.02 0.02 0.03 0.09 -0.20 -0.01 -0.01 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 0.03 -0.02 -0.01 -0.03 -0.01 -0.02 0.14 0.04 0.07 -0.05 0.03 -0.02 -0.00 -0.02 -0.10 -0.01 0.03 0.04 0.10 -0.01 -0.12 0.01 -0.00 -0.08 -0.01 0.05 0.10 0.00 -0.00 -0.00 0.09 -0.06 -0.02 -0.02 -0.17 -0.24 0.00 -0.00 -0.00 0.03 -0.09 -0.01 -0.05 -0.11 -0.03 -0.03 0.02 0.07 -0.16 -0.03 -0.02 0.13 -0.06 0.25 -0.02 -0.26 -0.00 -0.05 0.06 -0.03 -0.17 -0.18 0.08 0.02 -0.00 0.00 -0.30 -0.26 -0.40 -0.00 -0.00 -0.01 -0.02 0.01 0.04 -0.04 0.01 0.01 0.06 -0.04 -0.08 -0.02 0.04 -0.02 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.04 -0.03 0.05 -0.04 -0.04 -0.01 0.01 0.00 0.01 0.01 0.00 -0.01 0.12 0.01 -0.12 -0.02 0.12 0.02 0.07 -0.15 0.01 -0.07 0.05 -0.04 0.00 -0.02 -0.18 -0.04 0.04 0.11 -0.04 -0.01 0.04 0.01 -0.01 -0.18 -0.05 0.07 0.23 -0.00 -0.00 -0.01 0.19 -0.09 -0.04 0.01 0.05 0.08 0.02 -0.01 -0.01 0.17 0.06 -0.11 -0.06 -0.10 0.01 0.03 0.18 0.20 -0.15 0.12 -0.03 0.01 -0.41 0.30 0.02 -0.23 0.03 -0.12 0.07 -0.07 -0.33 -0.11 0.16 0.05 0.07 0.02 0.10 0.09 0.13 -0.00 -0.02 -0.02 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.02 -0.00 -0.01 -0.05 -0.01 0.00 0.02 -0.03 0.01 0.03 0.10 -0.01 -0.01 -0.02 -0.02 -0.03 -0.09 0.02 0.01 0.00 -0.01 -0.00 0.01 -0.02 -0.04 -0.11 0.03 0.00 0.00 -0.01 0.04 0.05 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.05 -0.00 0.00 -0.05 0.01 0.00 -0.06 -0.02 -0.01 -0.01 -0.02 0.00 0.01 -0.04 0.02 0.16 0.54 0.00 -0.03 -0.01 -0.00 0.21 0.76 -0.02 0.02 0.00 -0.01 -0.01 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.02 0.06 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.05 -0.17 0.01 -0.00 -0.02 0.00 0.00 -0.00 0.00 0.02 0.06 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.04 -0.00 0.30 0.93 -0.05 0.02 0.05 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.02 0.02 0.04 0.01 -0.00 0.01 0.01 0.02 0.04 0.02 -0.02 0.01 -0.01 0.01 0.03 -0.03 0.00 -0.01 0.03 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.01 -0.05 -0.16 -0.05 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.02 -0.02 -0.00 -0.06 -0.07 -0.02 0.01 -0.12 -0.03 0.00 0.07 0.12 0.04 -0.06 0.03 0.01 0.02 -0.03 0.00 0.01 -0.01 0.01 -0.01 0.00 0.02 0.01 -0.01 0.35 0.81 0.30 0.01 0.01 0.01 0.05 0.16 0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.04 -0.03 -0.06 -0.01 -0.01 -0.04 -0.03 -0.01 0.05 0.03 -0.03 0.00 -0.07 0.05 -0.03 0.02 0.13 -0.10 0.04 -0.05 0.11 -0.01 0.01 0.01 0.01 -0.00 0.02 0.01 -0.00 -0.02 -0.03 -0.00 -0.01 0.03 -0.00 0.04 0.01 -0.02 -0.04 0.05 0.03 0.01 -0.02 0.01 0.00 -0.01 0.01 0.03 -0.03 0.02 0.04 -0.23 -0.24 -0.07 0.04 -0.47 -0.11 0.08 0.33 0.50 0.10 -0.22 0.12 0.03 -0.02 -0.06 0.01 0.02 -0.02 0.05 -0.04 0.02 0.06 0.04 -0.03 -0.08 -0.24 -0.10 0.04 0.03 0.06 -0.14 -0.10 -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 0.01 0.01 0.02 -0.01 0.05 -0.12 -0.14 0.08 -0.01 0.28 -0.14 0.12 0.02 -0.02 0.01 -0.02 -0.02 0.02 -0.01 0.01 -0.04 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.00 0.01 0.01 0.13 0.06 -0.26 0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.24 -0.10 0.27 0.06 0.09 0.01 0.05 0.17 0.03 -0.07 -0.10 -0.18 -0.05 0.09 -0.05 -0.01 -0.01 0.04 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.02 -0.01 0.01 -0.18 0.12 -0.32 -0.01 -0.01 -0.02 -0.18 0.44 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 -0.01 -0.01 -0.01 0.00 -0.01 0.01 0.03 0.02 0.01 -0.02 0.04 -0.00 -0.01 0.01 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 -0.15 -0.09 -0.02 -0.02 -0.01 -0.00 -0.06 -0.01 0.01 0.04 0.06 0.01 -0.02 0.02 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.06 -0.22 -0.04 0.01 0.00 0.01 0.37 0.83 0.28 -0.00 0.00 0.00 0.00 0.00 -0.00 0.05 -0.02 -0.04 0.04 -0.00 0.01 0.07 0.07 -0.04 0.02 -0.00 0.01 -0.17 -0.18 -0.16 -0.01 0.00 0.02 0.01 0.01 -0.04 0.01 -0.01 0.01 0.09 -0.01 0.01 -0.05 -0.12 0.04 0.20 0.32 0.20 0.03 -0.02 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.02 -0.24 -0.01 -0.02 -0.03 0.01 -0.03 -0.02 0.01 0.04 -0.00 0.01 -0.02 0.01 -0.00 -0.00 -0.05 -0.04 0.08 0.00 -0.00 0.01 0.25 -0.12 0.05 -0.13 0.16 0.04 -0.11 -0.23 -0.27 0.31 0.20 0.22 0.12 0.27 -0.12 -0.02 0.01 0.04 -0.05 0.01 -0.02 -0.05 0.00 0.03 0.00 0.03 -0.01 0.14 0.05 0.16 0.02 -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 -0.01 0.00 -0.00 0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.02 -0.00 0.00 0.01 -0.01 -0.04 -0.12 0.00 -0.01 0.01 -0.00 -0.01 -0.02 0.00 0.04 0.10 -0.01 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.01 0.02 -0.02 -0.01 -0.03 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.20 0.75 0.00 0.01 0.08 0.01 -0.16 -0.58 0.03 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.06 -0.07 -0.03 0.14 -0.16 0.12 -0.02 -0.02 0.03 0.06 -0.02 0.07 0.14 0.02 0.07 -0.01 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 -0.01 0.05 -0.03 -0.04 0.01 0.05 0.01 -0.17 -0.06 -0.05 0.04 -0.03 -0.02 0.00 0.00 0.02 0.00 0.02 0.02 -0.43 0.55 -0.12 -0.02 0.01 -0.03 -0.03 0.00 0.04 -0.00 0.01 -0.01 0.00 -0.00 -0.01 -0.03 -0.04 -0.19 0.01 -0.00 0.00 0.11 -0.17 -0.02 -0.00 -0.04 0.01 0.00 0.07 0.07 0.15 -0.22 0.02 -0.18 0.02 -0.33 -0.02 -0.07 0.02 -0.01 -0.01 -0.04 -0.05 0.06 0.03 -0.01 -0.00 -0.01 0.12 -0.10 -0.05 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.02 0.02 -0.02 0.01 0.01 0.01 -0.00 0.01 -0.00 0.01 -0.02 0.00 0.01 0.03 0.01 0.01 -0.01 0.03 -0.08 -0.00 -0.01 0.02 -0.10 0.07 0.02 -0.01 -0.05 -0.00 0.16 -0.09 -0.02 -0.09 0.06 0.03 -0.00 -0.01 -0.05 0.01 -0.01 -0.01 -0.10 0.05 0.00 0.06 -0.01 0.07 0.04 -0.02 -0.10 0.02 -0.03 0.04 -0.02 0.01 0.02 -0.02 -0.02 -0.02 -0.03 0.01 0.00 -0.25 0.42 -0.02 -0.00 0.09 0.00 0.07 -0.07 -0.09 -0.31 0.26 -0.12 0.14 -0.32 0.52 -0.00 -0.02 -0.01 0.03 0.00 0.10 0.10 -0.02 -0.09 0.03 -0.02 0.05 0.03 -0.01 0.01 0.03 -0.04 0.05 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.05 0.06 -0.07 0.03 -0.16 0.40 -0.02 0.04 -0.10 0.02 0.05 0.12 0.03 -0.09 -0.09 0.06 0.01 -0.05 -0.02 -0.01 0.03 -0.00 0.00 -0.02 0.00 0.02 -0.03 -0.06 -0.00 0.04 -0.00 0.00 -0.00 0.01 -0.02 -0.02 -0.11 0.10 -0.19 0.00 -0.00 0.01 -0.01 -0.03 -0.01 0.11 -0.04 -0.02 -0.08 0.29 0.09 0.27 -0.09 -0.07 -0.09 -0.10 -0.05 -0.17 0.18 -0.10 0.06 -0.10 0.25 -0.02 -0.17 -0.05 -0.03 -0.00 0.02 0.10 0.05 0.00 -0.21 0.18 -0.21 0.02 -0.01 -0.00 -0.20 0.20 -0.28 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.02 0.00 0.02 -0.11 -0.12 0.11 0.16 -0.20 0.08 -0.07 -0.05 -0.04 -0.00 0.00 0.00 0.00 -0.01 0.02 -0.00 0.01 -0.01 -0.01 -0.01 -0.04 0.02 -0.01 0.03 0.04 0.04 0.05 -0.03 0.01 -0.01 0.01 -0.01 -0.08 0.03 -0.01 0.07 0.01 -0.08 -0.03 0.02 -0.00 0.05 -0.00 -0.00 -0.05 -0.02 0.02 -0.03 -0.04 0.01 0.00 -0.06 0.54 -0.28 0.01 -0.01 0.00 0.07 -0.05 -0.02 0.00 0.08 0.03 0.05 -0.04 -0.06 0.04 0.02 0.05 0.02 0.00 -0.02 0.00 0.00 0.09 -0.03 0.01 0.09 -0.08 0.02 -0.08 -0.04 0.03 -0.03 -0.05 0.56 -0.29 -0.00 0.01 -0.01 0.00 -0.00 -0.02 -0.01 0.00 0.00 0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.02 -0.02 0.02 0.03 -0.03 0.02 -0.01 -0.01 -0.00 0.01 0.01 -0.01 -0.01 0.03 -0.05 0.01 -0.01 0.03 0.04 0.08 0.15 -0.08 -0.03 -0.12 0.03 0.01 -0.04 0.09 -0.04 0.06 -0.03 0.03 0.25 -0.09 0.03 -0.22 -0.04 -0.03 0.05 -0.07 0.02 -0.16 0.02 -0.00 0.13 0.05 -0.05 0.08 0.14 -0.04 -0.00 -0.01 0.08 -0.07 -0.03 0.02 -0.01 -0.22 0.26 0.09 -0.03 -0.25 -0.13 -0.21 0.02 0.11 -0.14 0.08 -0.08 0.04 -0.04 0.18 -0.02 -0.03 -0.29 0.07 -0.04 -0.28 0.31 -0.07 0.25 0.12 -0.08 0.09 0.01 0.10 -0.08 -0.00 -0.02 0.02 0.01 -0.00 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 0.01 0.02 0.01 -0.02 0.02 -0.02 0.01 -0.02 0.01 -0.00 -0.00 -0.01 0.04 0.01 -0.02 0.04 -0.02 0.02 -0.03 -0.19 -0.13 -0.20 0.12 0.05 0.19 0.06 -0.03 0.04 -0.01 0.05 0.01 -0.04 0.02 0.21 -0.06 -0.00 -0.11 0.02 0.02 -0.09 0.03 -0.01 -0.05 0.01 0.00 0.05 -0.05 0.05 -0.09 0.08 -0.03 -0.02 -0.06 0.02 0.04 0.03 -0.02 0.02 -0.27 -0.12 -0.21 0.05 0.39 0.20 0.37 -0.02 -0.15 -0.00 0.11 0.03 0.07 -0.00 0.08 0.07 0.05 -0.19 0.24 -0.08 -0.21 0.13 -0.04 0.10 -0.13 0.09 -0.11 -0.06 0.01 0.05 0.04 -0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.02 -0.03 -0.02 0.01 -0.04 -0.15 -0.10 0.12 -0.13 0.12 -0.04 -0.06 -0.04 -0.08 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.07 -0.15 -0.02 0.04 0.07 0.06 0.08 0.08 -0.01 0.01 0.04 -0.00 -0.01 -0.00 0.02 -0.01 -0.01 -0.01 -0.04 0.06 0.25 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.44 -0.06 -0.20 0.00 -0.00 0.00 -0.11 -0.29 -0.02 0.09 0.05 0.07 0.01 0.07 0.06 -0.09 0.16 -0.05 0.11 0.11 0.16 0.03 0.05 -0.02 0.03 -0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.56 0.00 -0.17 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.00 -0.00 0.00 -0.05 -0.04 0.03 -0.04 0.04 -0.01 -0.02 -0.04 -0.01 -0.01 0.01 0.07 0.02 -0.00 -0.02 -0.02 0.02 -0.04 0.06 0.25 -0.07 -0.02 -0.14 -0.02 -0.05 -0.10 0.15 -0.05 -0.05 0.01 -0.02 0.02 0.05 -0.03 0.03 -0.03 0.06 0.04 -0.07 0.02 -0.00 0.02 0.01 -0.01 -0.03 -0.02 0.04 -0.09 0.07 -0.02 -0.01 0.14 0.01 -0.00 0.01 -0.02 0.06 0.09 0.30 -0.06 -0.31 0.07 -0.04 0.30 -0.14 -0.19 0.22 -0.33 0.21 -0.15 -0.24 -0.25 -0.09 -0.03 0.00 -0.02 -0.01 0.05 -0.01 -0.00 -0.04 0.05 0.03 -0.09 0.19 0.01 0.03 0.10 -0.09 0.14 0.01 -0.00 -0.01 -0.03 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.00 0.01 0.04 -0.06 0.01 0.01 0.03 0.00 -0.01 0.03 -0.03 0.00 0.01 0.03 -0.06 0.02 0.04 -0.09 0.03 -0.04 -0.01 -0.01 0.01 -0.00 0.01 0.12 0.01 -0.01 -0.15 -0.00 -0.00 0.01 0.27 -0.09 -0.00 -0.02 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.13 0.00 -0.03 -0.04 -0.00 -0.05 0.03 0.04 0.00 0.05 -0.02 -0.00 0.06 -0.03 -0.34 0.09 0.14 -0.45 0.18 0.51 -0.29 0.09 -0.30 -0.03 0.01 0.00 -0.03 -0.00 -0.01 -0.02 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 0.01 0.01 -0.00 0.01 -0.01 0.00 0.01 0.02 -0.00 -0.03 -0.00 0.03 0.03 -0.01 -0.01 -0.11 0.09 -0.12 0.00 -0.03 0.03 0.02 0.02 -0.02 0.00 0.02 -0.03 0.01 0.00 0.01 0.01 -0.00 -0.02 0.00 -0.00 0.00 -0.02 -0.02 0.04 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.01 -0.08 -0.01 0.00 0.00 -0.03 -0.01 -0.01 -0.02 -0.06 0.18 -0.06 -0.09 0.02 0.02 -0.06 -0.02 0.02 0.04 0.05 -0.05 0.04 -0.05 0.03 0.06 0.05 -0.01 0.01 0.01 -0.04 0.02 0.02 0.01 -0.00 0.00 0.66 -0.26 -0.05 -0.04 -0.00 -0.02 0.28 -0.28 0.46 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.04 -0.00 0.01 -0.02 0.03 0.03 -0.01 0.02 -0.02 0.01 0.09 0.13 -0.09 -0.02 -0.01 0.11 -0.00 0.01 -0.04 0.04 -0.02 0.00 0.00 0.08 -0.03 0.02 -0.05 0.01 -0.02 -0.06 0.01 0.01 -0.03 -0.02 0.01 0.00 -0.00 0.01 0.00 0.01 -0.13 -0.12 0.29 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.06 0.05 -0.06 -0.01 0.00 -0.00 -0.10 -0.04 -0.07 0.03 -0.00 -0.02 -0.04 -0.24 -0.04 -0.36 -0.00 -0.02 0.45 0.01 -0.02 0.01 -0.31 0.01 0.16 0.34 0.10 -0.02 0.02 0.04 0.00 -0.00 -0.01 -0.03 0.00 0.00 -0.28 0.15 -0.08 -0.12 0.02 -0.13 0.03 0.00 -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 -0.01 -0.02 0.02 -0.02 -0.01 0.06 0.00 0.01 -0.02 0.02 -0.01 0.00 -0.00 -0.02 0.01 0.03 0.01 0.01 -0.00 0.02 -0.02 0.06 -0.01 0.08 0.07 -0.03 -0.10 -0.06 0.02 -0.00 0.02 0.02 -0.04 -0.06 0.02 -0.06 0.05 -0.02 -0.01 -0.03 0.02 -0.03 -0.02 0.01 0.03 0.01 0.01 0.01 0.02 -0.00 -0.01 -0.26 -0.09 -0.05 -0.22 -0.05 -0.02 0.17 0.04 0.03 -0.02 0.08 -0.02 -0.03 -0.06 -0.02 -0.39 0.11 0.25 -0.28 0.10 0.10 0.59 -0.17 0.22 -0.12 0.07 -0.04 0.01 -0.01 0.02 0.02 -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 0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.03 -0.04 0.04 -0.11 -0.01 0.15 0.01 0.02 -0.06 0.05 -0.03 0.03 -0.00 -0.01 0.10 0.06 -0.01 -0.05 0.02 0.04 -0.06 0.07 -0.02 0.00 -0.02 0.01 -0.01 0.09 -0.03 -0.04 0.03 0.03 -0.08 -0.01 0.00 0.00 -0.07 0.02 0.02 -0.05 0.05 -0.07 -0.01 0.00 0.02 0.02 0.01 0.02 0.03 -0.00 -0.03 -0.33 -0.16 0.02 -0.21 -0.15 -0.08 0.27 0.07 0.11 -0.14 0.10 -0.11 -0.01 -0.09 0.08 0.33 -0.07 -0.22 -0.04 0.01 0.03 -0.55 0.16 -0.18 -0.02 0.04 -0.07 0.02 -0.01 0.04 0.03 0.01 -0.05 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 0.03 -0.02 0.04 0.02 -0.07 -0.00 -0.01 0.03 -0.02 0.01 -0.00 -0.14 0.05 -0.05 -0.03 -0.01 0.04 0.01 -0.06 0.05 0.23 -0.08 -0.02 0.10 -0.03 -0.03 0.05 -0.02 -0.01 -0.03 -0.03 -0.01 -0.10 0.03 -0.03 -0.06 0.02 0.05 0.03 -0.02 0.03 -0.01 0.00 -0.01 0.01 0.00 -0.00 -0.01 0.00 0.01 -0.26 0.37 -0.09 0.15 0.15 0.06 -0.04 -0.04 -0.07 0.01 -0.04 0.06 0.09 0.15 0.04 0.02 -0.01 0.02 -0.50 0.18 0.28 -0.39 0.12 -0.08 0.04 -0.03 0.03 0.11 0.04 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 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.12 0.04 0.01 0.07 -0.02 -0.03 -0.03 -0.04 0.13 -0.01 0.01 -0.03 0.07 -0.02 -0.00 -0.00 -0.01 0.02 -0.01 -0.00 0.00 0.01 -0.00 0.00 -0.02 0.01 0.01 -0.01 -0.01 0.02 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 0.01 -0.04 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.02 0.02 -0.05 0.05 0.05 -0.02 0.18 0.07 0.01 -0.04 -0.04 -0.03 0.04 -0.03 0.03 0.00 0.01 -0.02 -0.05 -0.00 0.03 -0.03 0.01 0.02 0.11 -0.03 0.04 0.68 -0.29 0.01 -0.01 0.00 -0.01 -0.36 0.27 -0.35 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.03 0.02 -0.00 0.02 -0.02 -0.01 0.02 -0.02 0.02 0.00 0.03 0.06 0.04 -0.01 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.02 0.00 -0.00 -0.02 0.02 -0.02 -0.06 -0.02 -0.00 -0.06 0.01 -0.00 0.02 -0.03 0.01 0.03 -0.11 -0.15 -0.17 -0.01 0.00 0.02 0.03 -0.01 0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.03 0.03 0.01 0.01 -0.00 0.00 0.00 0.22 -0.12 0.07 -0.03 -0.04 -0.02 0.07 0.02 0.02 -0.17 -0.13 -0.12 0.19 0.35 0.15 -0.10 0.03 0.09 0.07 -0.03 -0.04 0.05 -0.01 0.02 -0.00 0.00 -0.01 0.65 0.20 0.33 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.00 0.01 -0.00 0.00 0.01 -0.01 0.01 0.00 0.08 0.06 -0.04 -0.03 0.00 -0.01 -0.05 0.02 0.01 0.02 -0.01 0.01 0.07 -0.06 -0.03 0.02 0.02 0.02 -0.07 -0.00 0.04 -0.02 0.02 0.16 -0.07 0.02 -0.07 0.05 -0.02 -0.07 -0.08 -0.11 -0.02 0.06 -0.02 -0.05 -0.06 0.02 -0.05 -0.00 -0.00 0.01 -0.00 0.01 0.09 -0.00 -0.01 -0.01 0.04 -0.01 -0.02 -0.35 0.28 -0.14 0.11 0.03 0.03 -0.19 -0.03 -0.02 0.35 0.29 0.18 -0.18 -0.20 -0.20 0.17 -0.05 -0.17 -0.01 0.00 0.00 0.04 -0.02 -0.01 0.04 -0.02 0.01 0.33 0.15 0.13 0.16 -0.10 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 0.01 0.00 0.00 0.11 -0.04 -0.02 0.18 -0.06 -0.04 -0.06 0.04 -0.06 0.03 -0.00 0.02 -0.06 0.01 0.04 -0.01 0.01 -0.01 0.01 0.00 0.05 -0.05 0.01 -0.04 0.04 -0.02 -0.04 -0.01 -0.02 -0.01 0.03 -0.01 -0.03 -0.03 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.06 0.00 0.00 0.00 -0.13 0.01 0.11 -0.21 -0.13 -0.04 -0.34 -0.02 0.01 0.10 0.02 -0.01 0.00 0.03 -0.01 -0.03 -0.04 -0.01 -0.01 0.03 0.01 0.10 -0.04 -0.08 -0.08 0.02 -0.04 -0.10 0.05 -0.00 0.07 0.02 0.03 -0.64 0.38 -0.31 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.01 0.02 0.01 0.02 -0.05 -0.05 0.01 0.04 -0.03 -0.01 0.06 -0.02 0.04 -0.01 0.00 -0.01 0.02 0.02 -0.01 -0.01 0.08 -0.03 0.02 -0.13 0.04 -0.07 0.05 -0.02 -0.03 0.02 0.02 -0.01 0.04 -0.02 -0.04 -0.05 0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 0.14 0.00 0.00 0.00 0.03 0.01 -0.05 -0.05 -0.12 -0.02 -0.09 0.03 0.02 0.02 -0.03 -0.06 -0.17 -0.21 -0.08 0.12 0.22 0.08 -0.47 0.14 0.38 0.39 -0.14 -0.32 -0.12 0.04 -0.05 0.14 -0.06 -0.01 -0.06 -0.04 -0.02 0.16 -0.08 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 0.02 0.01 -0.03 -0.03 -0.00 0.05 0.03 -0.00 -0.03 0.03 0.00 -0.04 -0.07 -0.06 0.04 0.03 0.01 -0.05 -0.02 -0.01 0.03 0.05 -0.01 -0.10 -0.02 0.01 -0.00 -0.01 0.01 0.03 -0.01 -0.01 0.01 -0.03 0.01 0.03 0.03 -0.01 0.02 -0.03 0.01 0.01 0.02 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.03 0.12 0.44 0.08 0.09 -0.09 -0.05 0.05 0.06 0.08 0.21 0.39 0.12 -0.12 -0.21 -0.13 -0.35 0.09 0.30 0.30 -0.11 -0.23 -0.14 0.05 -0.05 -0.09 0.03 0.01 0.01 0.03 -0.01 -0.06 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 -0.04 -0.01 0.02 -0.08 -0.00 0.06 0.03 0.01 -0.05 0.09 0.00 -0.11 -0.01 -0.03 -0.05 0.05 0.01 -0.04 0.00 -0.02 0.02 0.01 -0.00 0.08 -0.04 0.01 -0.02 0.02 -0.01 -0.02 0.02 0.03 -0.00 0.04 -0.02 -0.04 -0.05 0.02 -0.03 -0.08 0.00 0.07 0.01 -0.00 0.05 0.01 0.01 0.00 0.00 -0.03 0.07 0.32 0.35 0.02 0.30 -0.03 -0.02 -0.27 -0.02 0.02 -0.14 -0.34 -0.04 0.22 0.49 0.10 0.02 -0.01 -0.02 -0.08 0.03 0.06 0.13 -0.04 0.05 -0.14 0.03 0.08 -0.10 -0.06 -0.02 -0.12 0.06 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.06 -0.03 0.03 0.02 -0.01 0.02 -0.08 -0.00 0.09 -0.02 -0.10 0.01 -0.05 0.03 -0.05 -0.01 -0.01 0.02 -0.01 0.01 0.05 -0.01 0.00 0.00 0.02 -0.01 -0.02 0.01 0.01 -0.00 0.03 -0.01 -0.03 -0.04 0.01 -0.01 0.07 0.01 -0.10 -0.00 0.00 0.01 0.01 0.01 0.00 -0.04 0.04 -0.06 0.47 0.51 0.12 -0.12 -0.14 -0.06 0.43 0.15 0.11 0.03 0.03 0.03 0.08 0.24 0.00 0.11 -0.02 -0.08 -0.13 0.05 0.10 0.09 -0.03 0.04 -0.05 0.07 -0.13 -0.05 -0.05 -0.00 0.10 -0.06 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 -0.02 0.01 0.01 0.02 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.08 0.06 -0.00 0.00 -0.00 0.04 -0.01 0.01 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.02 -0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.03 0.82 -0.56 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 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 0.04 -0.05 -0.04 0.02 -0.00 0.04 -0.01 -0.04 -0.06 0.02 0.01 -0.07 -0.04 -0.01 0.01 0.01 -0.02 0.02 -0.01 0.03 -0.02 0.01 0.01 0.04 -0.01 -0.02 -0.00 -0.01 0.00 0.04 -0.01 -0.04 -0.06 0.02 -0.01 -0.06 0.00 0.06 0.00 0.00 0.02 -0.01 0.00 -0.01 0.05 -0.03 0.03 0.40 -0.31 0.13 0.19 0.11 0.02 0.60 0.11 0.11 0.02 0.21 -0.01 -0.10 -0.24 -0.06 -0.01 -0.01 0.02 -0.14 0.05 0.11 0.10 -0.03 0.06 0.19 -0.11 0.09 0.04 -0.02 0.04 -0.08 0.06 -0.08 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 0.03 0.02 -0.08 -0.08 0.03 0.00 0.03 -0.01 -0.02 0.08 -0.08 0.01 -0.03 0.01 0.02 -0.02 -0.00 0.01 -0.04 0.02 0.00 0.04 -0.01 -0.02 -0.04 0.01 0.00 0.00 0.01 -0.01 -0.05 0.02 0.03 0.07 -0.02 0.00 -0.08 0.01 0.05 -0.00 0.00 0.00 0.02 0.00 0.01 0.08 -0.05 0.04 -0.27 0.39 -0.08 -0.30 -0.14 -0.01 0.42 0.05 -0.07 0.02 -0.09 0.02 0.12 0.34 0.05 0.07 -0.00 -0.09 0.13 -0.05 -0.12 -0.15 0.04 -0.09 0.31 -0.16 0.09 -0.08 -0.00 -0.05 -0.12 0.10 -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 -0.02 0.00 0.03 0.04 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.05 -0.06 -0.03 -0.02 0.00 0.01 -0.00 -0.03 0.02 0.11 0.14 -0.05 -0.04 -0.09 0.03 -0.05 0.01 0.00 0.01 -0.12 0.04 -0.03 0.12 -0.04 -0.04 0.03 -0.01 -0.01 0.01 0.01 0.16 -0.01 -0.01 -0.01 -0.04 0.02 -0.01 0.20 -0.16 -0.00 0.45 0.25 0.04 0.16 0.08 0.18 -0.04 -0.10 -0.03 -0.02 -0.04 -0.01 0.02 -0.03 -0.16 0.20 -0.08 -0.32 -0.41 0.12 -0.28 -0.11 0.06 -0.02 0.06 0.02 0.03 0.05 -0.05 0.07 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.01 0.01 0.01 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 -0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.01 0.04 0.03 0.01 0.02 0.07 0.01 0.00 0.00 0.01 0.02 -0.01 0.01 0.00 -0.00 -0.01 0.09 0.04 0.06 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.02 -0.13 -0.06 -0.08 0.02 -0.01 0.01 0.18 0.17 0.04 -0.24 -0.20 -0.03 -0.08 -0.05 -0.14 -0.10 -0.39 -0.06 -0.14 -0.33 -0.01 -0.01 0.02 -0.00 -0.03 0.01 0.00 -0.05 0.01 -0.02 0.06 -0.03 0.01 0.59 0.20 0.24 -0.03 0.03 -0.04 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.01 0.03 0.02 -0.00 0.01 -0.01 -0.02 -0.03 0.01 0.00 -0.00 0.00 0.00 -0.08 0.02 -0.00 0.08 0.04 0.02 0.01 -0.00 -0.01 -0.02 0.01 0.05 0.06 -0.02 0.01 -0.00 -0.00 -0.03 -0.07 -0.04 -0.02 -0.02 0.00 -0.04 0.02 -0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.01 0.06 0.07 0.03 0.04 0.03 -0.02 0.01 0.47 -0.10 0.14 -0.47 -0.32 -0.06 -0.30 -0.11 -0.25 0.03 0.08 0.00 -0.05 -0.17 0.01 0.02 0.01 -0.05 -0.06 0.02 -0.02 -0.16 0.04 -0.09 0.06 -0.03 0.00 -0.31 -0.11 -0.12 -0.04 0.04 -0.05 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 -0.02 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.05 0.01 0.03 0.00 0.00 -0.02 -0.12 0.01 -0.02 -0.00 0.02 0.02 -0.00 0.00 -0.00 0.00 -0.01 0.08 0.06 0.02 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.02 -0.06 -0.03 -0.04 0.01 -0.00 0.00 0.12 -0.21 0.05 -0.17 -0.03 -0.02 -0.14 -0.03 -0.03 0.11 0.69 0.10 0.20 0.46 -0.06 0.03 -0.02 -0.04 -0.02 0.00 -0.00 -0.04 0.01 -0.03 0.01 -0.00 -0.00 0.27 0.10 0.10 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 0.02 -0.05 0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.01 -0.02 0.00 0.07 -0.05 -0.03 -0.00 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 0.01 0.04 -0.02 0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.07 0.10 0.02 -0.50 0.58 -0.06 -0.10 0.13 0.59 0.00 -0.05 -0.00 -0.01 -0.02 0.01 -0.01 0.01 0.00 -0.03 0.01 0.02 -0.03 0.01 -0.01 -0.06 0.02 0.02 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.21 -0.13 0.12 -0.12 0.07 -0.04 -0.05 0.00 0.04 -0.01 0.01 -0.01 -0.05 0.00 -0.06 0.01 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.10 0.08 -0.11 0.01 -0.00 0.01 0.00 0.00 0.00 0.13 -0.07 0.04 0.02 -0.03 -0.00 0.26 0.36 -0.01 -0.51 0.08 0.39 -0.07 -0.02 -0.02 -0.01 -0.02 -0.06 -0.02 -0.01 0.02 0.01 -0.00 -0.01 0.02 -0.00 0.00 0.23 -0.04 -0.11 -0.00 -0.00 -0.00 -0.20 0.18 -0.26 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.05 0.01 -0.06 -0.02 0.00 -0.01 0.01 -0.00 0.02 0.01 -0.00 -0.01 0.02 0.01 -0.01 0.02 -0.01 -0.02 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.05 0.00 0.05 0.02 0.00 -0.01 0.00 0.01 0.67 -0.13 0.15 0.05 -0.02 0.68 -0.09 0.04 0.07 -0.06 0.02 0.04 -0.06 0.02 -0.02 0.01 -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 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.05 0.02 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.02 0.13 -0.04 0.05 -0.03 0.00 -0.10 -0.06 0.02 0.08 0.00 0.00 -0.00 -0.11 0.04 0.12 -0.09 0.03 -0.08 0.02 -0.01 0.00 0.11 -0.04 -0.04 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.14 -0.05 0.04 -0.13 -0.01 -0.01 -0.02 -0.00 0.01 0.21 -0.01 0.05 0.00 -0.05 0.22 0.47 -0.14 -0.33 0.38 -0.14 -0.27 0.38 -0.12 0.11 -0.03 0.01 -0.00 0.01 0.00 0.00 -0.02 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 -0.11 0.04 0.02 -0.09 0.06 -0.06 -0.15 0.06 0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 0.00 0.26 -0.10 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.20 -0.12 0.10 -0.04 -0.01 -0.02 0.22 -0.14 0.01 0.15 -0.02 -0.15 0.01 -0.00 0.00 0.00 0.01 0.00 -0.04 0.01 0.03 -0.03 0.01 0.02 -0.03 0.01 -0.01 -0.52 0.23 -0.07 0.00 0.00 0.00 -0.35 0.28 -0.38 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.01 0.04 0.01 -0.00 0.00 0.00 0.00 0.00 -0.06 0.01 -0.33 0.15 -0.04 0.17 -0.03 0.02 0.21 0.00 0.00 -0.00 0.01 -0.01 -0.20 -0.20 0.05 -0.24 -0.00 -0.00 0.00 0.09 -0.01 0.38 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.32 0.12 -0.05 -0.06 -0.01 -0.01 0.01 -0.01 -0.00 -0.03 0.01 -0.00 -0.00 -0.00 -0.03 0.36 -0.11 -0.08 -0.19 0.06 -0.07 0.39 -0.13 -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 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.22 0.08 0.04 0.25 -0.08 0.04 0.32 -0.11 -0.17 -0.00 0.00 0.00 -0.23 0.08 0.14 -0.27 0.09 0.01 0.00 -0.00 0.00 0.11 -0.04 -0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.02 0.03 0.00 0.01 -0.00 0.00 -0.01 -0.01 0.01 0.00 0.01 0.04 -0.03 -0.40 0.13 0.41 0.21 -0.08 -0.23 0.20 -0.05 0.22 -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 0.01 0.00 -0.00 -0.00 -0.03 0.03 -0.05 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.00 -0.14 -0.00 -0.00 0.05 -0.00 0.03 -0.01 -0.21 -0.04 0.69 0.62 -0.24 -0.10 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.05 -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 0.04 -0.00 -0.15 -0.08 -0.04 0.71 -0.10 0.63 -0.22 0.01 0.00 -0.04 -0.06 0.02 0.01 -0.01 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 -0.08 0.00 -0.02 0.01 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.22 0.01 0.91 0.00 0.00 0.00 -0.04 0.23 -0.08 0.01 -0.00 -0.03 0.21 -0.08 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -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 0.05 -0.07 -0.03 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -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 0.09 -0.07 -0.02 0.64 0.10 -0.61 0.19 0.07 0.02 -0.25 0.27 -0.11 -0.04 -0.02 0.01 -0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.02 -0.00 0.02 -0.03 0.06 -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 -0.06 0.00 0.23 -0.03 -0.01 0.26 0.04 -0.23 0.07 -0.17 -0.05 0.60 -0.59 0.23 0.08 -0.02 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 0.02 0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.04 -0.06 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.01 -0.00 0.01 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 -0.51 0.47 0.72 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.05 0.01 -0.07 -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 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.05 0.00 -0.02 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.55 -0.16 0.76 0.01 -0.00 0.02 0.10 -0.04 -0.27 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 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 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.17 -0.05 0.22 0.03 -0.01 0.04 -0.33 0.14 0.88 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 0.01 -0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.01 -0.03 0.59 -0.14 0.79 0.02 -0.01 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.06 0.00 -0.07 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.00 0.00 -0.66 -0.01 0.75 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 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 -0.09 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 0.01 -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 -0.19 -0.27 0.94 0.00 -0.00 0.00 0.01 0.00 -0.01 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 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 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 34.96885 34.96885 18.99840 18.99840 18.99840 18.99840 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 371.02153 1.0 0.00104 0.00237 -0.00108 0.9999 0.01375 -0.00236 -0.01375 0.9999 asymmetric 1 0.01192 0.00733 0.00559 0.24827 0.15277 0.11641 620286.0 27.10 31.32 42.22 52.58 63.19 71.24 88.16 112.07 121.25 192.59 211.93 224.53 244.45 289.38 302.76 339.84 362.70 423.70 441.23 520.40 538.72 560.45 573.30 581.48 615.95 671.64 705.65 764.81 772.80 822.18 833.38 846.64 938.92 954.10 989.72 1002.31 1050.96 1078.35 1114.58 1168.16 1182.86 1217.42 1262.11 1276.81 1279.27 1298.24 1305.39 1377.34 1420.23 1432.54 1456.52 1470.69 1510.26 1512.21 1544.26 1567.68 1598.23 1609.16 1617.52 1667.19 1685.24 1743.67 1763.75 1777.35 1818.83 1836.01 1844.17 1877.90 1895.17 1913.01 1942.48 1964.36 1973.28 1997.44 2030.91 2041.76 2054.56 2070.93 2131.62 2139.74 2165.05 2169.93 2209.78 2296.17 2337.34 4440.99 4445.60 4472.61 4524.14 4529.74 4530.78 4586.44 4620.88 4627.42 4691.53 4703.34 0.236254 0.257339 0.258284 0.181385 -2061.438332 -2061.417247 -2061.416303 -2061.493202 161.483 76.297 161.848 0.000 0.000 0.000 0.889 2.981 43.626 0.889 2.981 35.542 159.705 70.336 82.680 1 0.593 1.986 6.753 2 0.593 1.985 6.466 3 0.593 1.984 5.873 4 0.594 1.982 5.438 5 0.595 1.980 5.074 6 0.595 1.978 4.837 7 0.597 1.973 4.416 8 0.599 1.964 3.943 9 0.601 1.960 3.789 10 0.613 1.920 2.890 11 0.617 1.906 2.707 12 0.620 1.896 2.597 13 0.625 1.880 2.437 14 0.638 1.838 2.123 15 0.643 1.825 2.040 16 0.655 1.785 1.831 17 0.664 1.759 1.716 18 0.689 1.684 1.448 19 0.697 1.661 1.380 20 0.736 1.551 1.115 21 0.746 1.525 1.062 22 0.757 1.493 1.002 23 0.765 1.473 0.968 24 0.769 1.461 0.948 25 0.790 1.409 0.865 26 0.824 1.324 0.747 27 0.846 1.271 0.682 28 0.887 1.180 0.584 29 0.892 1.168 0.572 30 0.928 1.093 0.501 31 0.936 1.076 0.487 32 0.946 1.056 0.470 0.370658e-83 -83.431027 -192.107039 0.173137e+26 25.238391 58.113542 0.101024e-98 -98.995574 -227.945734 1 0.109978e+02 1.041305 2.397694 2 0.951635e+01 0.978471 2.253012 3 0.705592e+01 0.848554 1.953867 4 0.566282e+01 0.753033 1.733922 5 0.470978e+01 0.673001 1.549642 6 0.417527e+01 0.620685 1.429179 7 0.336978e+01 0.527602 1.214848 8 0.264479e+01 0.422392 0.972593 9 0.244203e+01 0.387752 0.892831 10 0.152151e+01 0.182276 0.419706 11 0.137766e+01 0.139143 0.320388 12 0.129704e+01 0.112954 0.260086 13 0.118616e+01 0.074142 0.170718 14 0.990964e+00 -0.003942 -0.009077 15 0.943691e+00 -0.025170 -0.057957 16 0.831574e+00 -0.080099 -0.184435 17 0.773458e+00 -0.111563 -0.256884 18 0.647780e+00 -0.188573 -0.434204 19 0.617785e+00 -0.209162 -0.481614 20 0.506182e+00 -0.295693 -0.680858 21 0.484759e+00 -0.314474 -0.724103 22 0.461047e+00 -0.336254 -0.774254 23 0.447815e+00 -0.348902 -0.803376 24 0.439672e+00 -0.356871 -0.821727 25 0.407598e+00 -0.389768 -0.897475 26 0.362297e+00 -0.440935 -1.015290 27 0.337932e+00 -0.471171 -1.084911 28 0.300418e+00 -0.522273 -1.202579 29 0.295772e+00 -0.529043 -1.218167 30 0.268943e+00 -0.570339 -1.313255 31 0.263280e+00 -0.579581 -1.334536 32 0.256766e+00 -0.590463 -1.359591 0.471893e+10 9.673843 22.274847 1 0.115091e+02 1.061043 2.443142 2 0.100295e+02 1.001278 2.305529 3 0.757361e+01 0.879303 2.024670 4 0.618485e+01 0.791329 1.822103 5 0.523625e+01 0.719020 1.655605 6 0.470510e+01 0.672569 1.548648 7 0.390668e+01 0.591807 1.362687 8 0.319164e+01 0.504014 1.160535 9 0.299269e+01 0.476062 1.096174 10 0.210156e+01 0.322543 0.742682 11 0.196559e+01 0.293493 0.675792 12 0.189008e+01 0.276480 0.636618 13 0.178723e+01 0.252181 0.580668 14 0.160996e+01 0.206815 0.476209 15 0.156797e+01 0.195337 0.449780 16 0.147032e+01 0.167411 0.385478 17 0.142100e+01 0.152593 0.351359 18 0.131830e+01 0.120015 0.276345 19 0.129477e+01 0.112192 0.258333 20 0.121149e+01 0.083320 0.191852 21 0.119641e+01 0.077881 0.179328 22 0.118012e+01 0.071927 0.165617 23 0.117122e+01 0.068639 0.158047 24 0.116582e+01 0.066630 0.153421 25 0.114509e+01 0.058838 0.135480 26 0.111746e+01 0.048233 0.111060 27 0.110349e+01 0.042768 0.098476 28 0.108331e+01 0.034753 0.080022 29 0.108093e+01 0.033798 0.077823 30 0.106774e+01 0.028466 0.065546 31 0.106508e+01 0.027383 0.063051 32 0.106208e+01 0.026155 0.060225 0.100000e+01 0.000000 0.000000 0.280901e+09 8.448553 19.453511 0.130616e+08 7.115995 16.385184 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6745868 4.36E-9 1.678E-5 0.2362545 0.2573395 -2061.4172473 -2061.4163031 -2061.4932022 4.6558078,-17.193317,12.5375092,-7.1032015,-10.9145344,0.1872878 C01 [X(C13H11Cl2F4N3O1)] -0.8104695 -0.3386827 1.2966964 -0.115565 0.0808967 0.1653233 0.0856814 -0.3215184 -0.342626 0.1858316 -0.3710213 -0.9243874 -0.1105077 0.1308769 0.0134294 0.1430604 -1.1741257 -0.0338957 0.0093019 -0.008686 -0.1517898 -0.5841338 0.2434167 0.1769617 0.080406 -0.8900126 -0.2961609 0.0905111 -0.4606936 -0.722033 -0.8112226 0.1794987 -0.2405725 0.3423384 -0.6842951 0.3079297 -0.5044351 0.2655027 -0.7739678 -0.8821421 -0.2678416 -0.2705768 -0.4407557 -0.5885334 -0.2055028 -0.3076706 -0.1325928 -0.5615283 -0.5869605 0.184014 -0.2318741 0.2535229 -0.7244426 0.4007872 -0.2091384 0.2786222 -0.6449231 -1.7383932 -0.5713258 -0.1240218 -0.6637514 -0.9808125 -0.1223835 -0.0569566 -0.0091224 -0.7033088 -0.1773427 0.0903981 0.0576416 0.0577838 -1.0019766 0.0967217 0.1040894 -0.0809038 0.0037116 -0.308794 0.095364 -0.0826242 0.0551326 -0.3450238 0.186001 -0.1075826 0.5098948 -0.559252 -0.4273025 0.0689701 -0.0620551 0.0251437 -1.0120447 -0.0169651 -0.0800058 -0.1646788 -0.7211557 0.0789253 -0.0452221 0.0661032 0.0413539 0.0933031 -0.0294112 -0.0040436 0.1366593 0.078779 0.3019852 0.0959189 -0.0667868 0.1004392 0.9753159 -0.0375902 -0.0703326 -0.002979 0.239009 1.0453748 0.2335364 -0.1360298 0.2779702 0.3907171 -0.0387835 -0.2591608 -0.1574002 0.3717906 -0.0855423 -0.1513089 0.0663451 -0.0558353 0.1722351 -0.1579222 0.0354402 -0.0580805 -0.3462532 0.0339011 -0.1033076 -0.2889587 -0.1330064 0.3902799 0.5293022 -0.2676051 0.4330383 1.2717272 -0.1341001 -0.0164724 -0.0289187 -0.030574 0.0136095 0.1049809 -0.0140207 0.0001317 0.0635208 2.088197 -0.1349107 0.3474918 0.0436408 2.0144198 0.153498 0.7911052 0.4210148 1.7410498 -0.1210047 0.0808052 0.0563644 0.0877411 -0.5154795 -0.1970441 0.0520882 -0.1671739 -0.2922618 -0.1424438 0.0308879 -0.0179728 0.030574 -0.3955481 0.0763622 -0.0188079 0.0588145 -0.0843728 0.0927805 -0.2179502 0.0204413 -0.1080895 1.0177977 -0.0976271 0.0071553 -0.1732661 0.18581 0.0068675 -0.2100689 -0.0483576 -0.2052269 1.6115677 0.0099595 -0.0490893 0.0450215 0.2520725 1.440068 0.0808815 0.4984906 0.1561492 1.2806268 -0.1537677 0.4163184 -0.1662892 1.2183373 0.0506161 -0.0533332 0.1564931 -0.0928546 0.2816982 -0.0529724 0.1734789 -0.0426216 0.668667 0.0360586 0.0083672 0.0043401 0.0153708 0.0507325 -0.0161563 0.003901 -0.0828759 -0.0301157 0.1130759 -0.0278388 -0.007963 -0.0209464 -0.0024237 0.0118161 0.0392562 -0.0317693 -0.0496798 -0.0512351 0.0399588 -0.0515566 -0.021159 -0.04052 0.0017794 -0.0725087 0.0397872 0.087857 0.0025555 -0.0539787 -0.0058851 -0.0440038 0.0727019 -0.087609 0.037746 -0.0190272 -0.0345449 -0.0084177 0.1259913 -0.0073933 -0.0040826 -0.1209935 0.0344719 0.0353062 0.0295407 0.0947965 0.1751502 0.0061471 0.0168231 0.0045454 0.050169 0.0750717 0.0162614 0.0728509 0.010806 0.1986842 0.004424 0.0171773 0.0076222 0.0967236 0.0384958 0.0170321 0.038 0.0721667 0.190108 0.0224605 0.0323893 0.0281492 0.0734797 -0.0740034 0.0325962 -0.0606599 0.0457246 0.2082109 0.0069101 -0.0213376 0.0097795 0.1177492 -0.0235336 -0.0229738 -0.0464186 0.0980532 0.0364877 0.0360758 0.0225337 -0.0286198 0.0264734 0.0154455 0.0194246 -0.0421352 0.0370573 0.1860616 0.007759 -0.0254647 0.0025007 0.0681502 -0.0586681 -0.0225121 -0.0504833 0.0586381 201.7802702|-13.7400934|340.1862446|-5.0228695|5.4933268|289.1621313 -0.000012681 -0.000005918 -0.000001941 -0.000008082 0.000006832 0.000004688 -0.000002984 0.000018333 -0.000010558 0.000001195 0.000011872 -0.000024919 -0.000001757 0.000002731 -0.000024203 -0.000003889 -0.000004568 -0.000012861 0.000020433 0.000047872 -0.000001744 0.000042954 -0.000009807 0.000024541 -0.000001120 -0.000036519 0.000029181 0.000013913 0.000016865 -0.000014210 0.000005760 0.000009000 0.000013392 0.000008150 -0.000034817 -0.000008647 -0.000022370 -0.000027894 -0.000013671 0.000007888 -0.000007549 -0.000026302 -0.000012381 -0.000005677 0.000002261 0.000003009 -0.000009153 0.000024354 -0.000008989 -0.000061558 -0.000004733 -0.000008864 0.000005782 -0.000007764 -0.000002309 0.000011691 0.000004783 -0.000032375 -0.000000750 -0.000020828 -0.000006581 0.000006514 0.000011359 0.000003683 0.000034715 -0.000032058 -0.000001884 0.000037846 0.000034649 -0.000006470 -0.000002223 0.000000317 0.000006340 0.000005523 0.000011614 -0.000008262 -0.000000240 0.000023184 0.000010892 0.000006339 -0.000001105 0.000008328 -0.000001712 0.000008375 0.000007372 0.000002874 0.000006641 -0.000015381 -0.000003060 0.000003446 0.000006058 -0.000002393 0.000006889 0.000017701 -0.000001745 0.000010715 -0.000006976 -0.000002275 -0.000021259 -0.000000321 -0.000006932 0.000006415 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF604/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction tetraconazole CONF604 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 611 A 588 A 588 950 611 94 94 2345.8928168617 34 34 34 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 -0.0406886941 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.395332 0.000000 4.955279 5.609854 0.000000 5.889406 7.739504 2.182116 0.000000 5.951665 7.067316 2.732319 2.716457 0.000000 3.884606 5.700365 2.755502 3.545295 2.202818 0.000000 3.708574 6.569408 2.258762 2.255711 3.515388 2.761028 0.000000 5.102017 8.229360 5.723163 5.742121 7.764772 6.824930 4.300198 0.000000 5.005361 8.868540 6.581758 6.471805 8.336305 7.211238 4.827493 1.360642 0.000000 6.922286 10.364781 7.143523 6.532343 8.890428 8.287777 5.587312 2.193290 2.261564 0.000000 3.158720 6.083797 3.678918 4.318885 5.729766 4.516253 2.406433 2.489313 3.146894 4.438527 0.000000 4.315231 6.801091 4.843878 5.389032 7.117976 6.035882 3.786368 1.459318 2.463741 3.613371 1.541684 0.000000 4.100722 6.741404 2.803500 2.897812 4.760150 4.094074 1.463925 3.029956 3.829634 4.427763 1.528258 2.529232 0.000000 2.765549 4.567365 3.372623 4.730000 5.526438 4.080570 2.886331 3.815909 4.468296 5.885094 1.517438 2.521315 2.507882 0.000000 1.767836 4.011086 3.950138 5.399477 5.576516 3.718600 3.418286 4.854495 5.210343 6.907220 2.567469 3.671914 3.543803 1.399229 0.000000 4.038645 4.015779 3.284524 4.983699 5.779497 4.665685 3.657669 4.458120 5.375276 6.495484 2.528054 3.046208 3.132849 1.401221 2.383638 0.000000 4.641618 6.541258 1.375559 1.380220 2.365679 2.360830 1.335020 5.419478 6.080957 6.612978 3.510909 4.817669 2.401050 3.640998 4.118613 4.029331 0.000000 2.691955 2.720027 4.411016 6.190785 5.890326 4.036068 4.469841 6.122098 6.534837 8.223596 3.854339 4.832707 4.712091 2.448537 1.393454 2.778291 4.864682 0.000000 4.542490 2.730866 3.815367 5.824150 6.086573 4.936179 4.656253 5.802838 6.664705 7.870525 3.823680 4.363475 4.402776 2.445936 2.776085 1.389169 4.786867 2.423620 0.000000 6.294839 9.223760 6.121414 5.788425 8.125881 7.519253 4.820079 1.342657 2.208103 1.327743 3.476891 2.524558 3.490310 4.836619 5.989744 5.287706 5.783855 7.240484 6.656902 0.000000 3.988689 1.762989 4.332729 6.362318 6.126998 4.633230 4.978346 6.499658 7.145047 8.623840 4.320931 5.088902 5.038650 2.804389 2.387956 2.388195 5.143741 1.387479 1.389930 7.503564 0.000000 4.726143 6.714774 2.380291 2.369373 1.365432 1.365631 2.341666 6.641648 7.103987 7.825823 4.589199 6.041688 3.728164 4.514440 4.534245 5.033636 1.538651 5.074663 5.532391 7.109927 5.534908 0.000000 6.175142 10.102893 7.329709 6.866292 8.959426 8.060606 5.529137 2.093887 1.322041 1.361489 4.203184 3.498637 4.526511 5.626599 6.434403 6.464936 6.717884 7.781092 7.802209 2.098310 8.363090 7.769935 0.000000 2.573194 6.547360 4.317308 4.720271 5.956937 4.534815 2.586980 2.644812 2.797536 4.430836 1.089236 2.134218 2.125354 2.140601 2.654218 3.414371 3.866837 4.045119 4.584579 3.745782 4.811997 4.686320 3.897016 0.000000 5.131920 6.781894 4.727762 5.364907 7.220811 6.376640 4.129109 2.058662 3.312788 3.910705 2.192099 1.089962 2.756937 2.861697 4.182898 2.871626 4.931647 5.173855 4.162288 2.635040 5.141384 6.293580 4.135467 3.054354 0.000000 4.207092 6.575318 5.570834 6.336971 7.839281 6.531061 4.567019 2.074596 2.678799 4.211861 2.165816 1.089542 3.468344 2.692888 3.596503 3.219751 5.624433 4.647216 4.352475 3.267979 4.938371 6.732099 3.861670 2.510552 1.768444 0.000000 4.874056 6.581397 2.420332 2.766385 4.763207 4.424540 2.103874 3.489223 4.536176 4.836802 2.179430 2.832685 1.089779 2.765330 3.966732 2.867058 2.481198 4.934830 4.084870 3.736894 4.959213 3.981846 5.172928 3.049253 2.623936 3.792959 0.000000 4.736682 7.816843 3.654399 3.100727 5.297235 4.822046 2.061302 2.710955 3.404293 3.614810 2.180397 2.776713 1.089238 3.465847 4.461095 4.136878 2.998388 5.707680 5.450196 2.874147 6.100020 4.264238 3.820833 2.472505 3.062932 3.794106 1.779174 0.000000 4.910615 4.860761 3.387483 4.863565 6.073655 5.289802 3.869419 4.167848 5.284195 6.056238 2.711664 2.847056 3.032137 2.148217 3.370790 1.083645 4.175567 3.861698 2.130111 4.772457 3.364935 5.407331 6.238849 3.757368 2.304397 3.215089 2.470708 3.914236 0.000000 2.804213 2.864231 5.193224 6.905571 6.269880 4.275802 5.164471 6.962277 7.225819 9.035970 4.721862 5.743499 5.581933 3.424084 2.155581 3.859520 5.538838 1.081244 3.405119 8.128974 2.154164 5.479701 8.483192 4.725651 6.175666 5.489255 5.896673 6.535895 4.942905 0.000000 5.624382 2.878473 4.275167 6.315408 6.593379 5.710261 5.450597 6.462986 7.437260 8.463805 4.680527 5.036910 5.116931 3.423152 3.858109 2.152739 5.418052 3.404261 1.082037 7.193645 2.155137 6.216292 8.521602 5.533948 4.628042 5.046272 4.603439 6.136521 2.457214 4.300168 0.000000 6.827863 9.186475 5.878182 5.561543 8.015094 7.632959 4.938870 2.128891 3.234612 2.154803 3.779349 2.845814 3.541606 4.995789 6.277213 5.179507 5.700583 7.436453 6.515926 1.078585 7.515169 7.136130 3.156042 4.298763 2.528682 3.685743 3.468080 3.015904 4.476805 8.397665 6.912825 0.000000 4.908565 7.617532 3.330902 2.697969 2.015563 2.015770 2.628025 6.778611 7.071383 7.751124 4.938120 6.382745 4.053956 5.106692 5.077053 5.818172 2.191677 5.757980 6.430841 7.205545 6.386485 1.089313 7.627844 4.829910 6.753543 7.091632 4.502510 4.355603 6.181203 6.081390 7.179223 7.336447 0.000000 6.675050 10.933084 8.211388 7.636632 9.653508 8.709441 6.279582 3.134019 2.100389 2.153057 5.084307 4.485510 5.421531 6.487819 7.161406 7.419476 7.495537 8.517505 8.734686 3.140389 9.203121 8.430066 1.078867 4.612823 5.186167 4.739906 6.146002 4.676726 7.260039 9.136284 9.497195 4.169734 8.174735 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2482688 0.1527681 0.1164103 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= 588 RedAO= T EigKep= 2.39D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.99D-07 NBFU= 585 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= 602 601 601 602 602 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67458676267 -2061.67458676 1 2.055410008697e+03 -9.557752739255e+03 3.094806438626e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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. PT830.200S Wed Aug 25 12:03:04 2021 GINC-DEPAZ11 PAULAPLA 25-Aug-2021 0 Wavefunction tetraconazole CONF604 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6745868 RMSD=4.359e-09 Dipole=-0.8104699,-0.3386812,1.2966961 Quadrupole=4.6558088,-17.1933196,12.5375109,-7.1032053,-10.9145347,0.1872911 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -0.613051524 0.3860521335 -2.7202975012 0 -1.6320195544 4.8938928648 0.0637083375 0 1.9111476894 0.7970759537 1.5240244182 0 3.1947520546 -0.9671231302 1.5639356811 0 4.3784641166 1.1932488752 0.4190531887 0 2.7365449289 1.4005833544 -1.0347426678 0 1.5480931411 -0.8543770153 0.0263932974 0 -1.9415014082 -3.3164800959 0.5288649479 0 -2.1052912062 -3.9312409368 -0.6738771657 0 -1.5253942272 -5.4355549962 0.9121341621 0 -0.8415129813 -1.1382677822 0.0368324726 0 -2.0428703503 -1.8675988876 0.6705571084 0 0.4539458562 -1.4772687013 0.7733358346 0 -1.0695031053 0.3616522053 0.007213724 0 -0.9702383499 1.1309309057 -1.1573458414 0 -1.3469493496 1.0513134217 1.1949893193 0 2.4637724233 -0.1651111573 0.7110270675 0 -1.1409765371 2.5138852708 -1.1581698058 0 -1.5255919414 2.4284176571 1.23321064 0 -1.5888265746 -4.2245598416 1.4528451582 0 -1.4177144991 3.1440610627 0.0465672891 0 3.4335858574 0.4997219718 -0.281396941 0 -1.8497026138 -5.1965315754 -0.3883827159 0 -0.7424641288 -1.5077441045 -0.9830257871 0 -2.1224070408 -1.6598662397 1.7375799707 0 -2.963724105 -1.5439881024 0.1864021222 0 0.4418242932 -1.1066031168 1.7980695498 0 0.6467459819 -2.5493005328 0.7772407609 0 -1.4092385768 0.4970443221 2.124070649 0 -1.0556734956 3.0791034397 -2.0759612508 0 -1.7364901845 2.9319832499 2.1674206951 0 -1.3984653849 -3.9653854438 2.4823776039 0 3.915383681 -0.2311727921 -0.9296766911 0 -1.9030999084 -5.9694336788 -1.1391991627 Gaussian 16 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF604/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum tetraconazole CONF604 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 611 A 588 A 588 950 611 94 94 2345.8928168617 34 34 34 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 -0.0406886941 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.395332 0.000000 4.955279 5.609854 0.000000 5.889406 7.739504 2.182116 0.000000 5.951665 7.067316 2.732319 2.716457 0.000000 3.884606 5.700365 2.755502 3.545295 2.202818 0.000000 3.708574 6.569408 2.258762 2.255711 3.515388 2.761028 0.000000 5.102017 8.229360 5.723163 5.742121 7.764772 6.824930 4.300198 0.000000 5.005361 8.868540 6.581758 6.471805 8.336305 7.211238 4.827493 1.360642 0.000000 6.922286 10.364781 7.143523 6.532343 8.890428 8.287777 5.587312 2.193290 2.261564 0.000000 3.158720 6.083797 3.678918 4.318885 5.729766 4.516253 2.406433 2.489313 3.146894 4.438527 0.000000 4.315231 6.801091 4.843878 5.389032 7.117976 6.035882 3.786368 1.459318 2.463741 3.613371 1.541684 0.000000 4.100722 6.741404 2.803500 2.897812 4.760150 4.094074 1.463925 3.029956 3.829634 4.427763 1.528258 2.529232 0.000000 2.765549 4.567365 3.372623 4.730000 5.526438 4.080570 2.886331 3.815909 4.468296 5.885094 1.517438 2.521315 2.507882 0.000000 1.767836 4.011086 3.950138 5.399477 5.576516 3.718600 3.418286 4.854495 5.210343 6.907220 2.567469 3.671914 3.543803 1.399229 0.000000 4.038645 4.015779 3.284524 4.983699 5.779497 4.665685 3.657669 4.458120 5.375276 6.495484 2.528054 3.046208 3.132849 1.401221 2.383638 0.000000 4.641618 6.541258 1.375559 1.380220 2.365679 2.360830 1.335020 5.419478 6.080957 6.612978 3.510909 4.817669 2.401050 3.640998 4.118613 4.029331 0.000000 2.691955 2.720027 4.411016 6.190785 5.890326 4.036068 4.469841 6.122098 6.534837 8.223596 3.854339 4.832707 4.712091 2.448537 1.393454 2.778291 4.864682 0.000000 4.542490 2.730866 3.815367 5.824150 6.086573 4.936179 4.656253 5.802838 6.664705 7.870525 3.823680 4.363475 4.402776 2.445936 2.776085 1.389169 4.786867 2.423620 0.000000 6.294839 9.223760 6.121414 5.788425 8.125881 7.519253 4.820079 1.342657 2.208103 1.327743 3.476891 2.524558 3.490310 4.836619 5.989744 5.287706 5.783855 7.240484 6.656902 0.000000 3.988689 1.762989 4.332729 6.362318 6.126998 4.633230 4.978346 6.499658 7.145047 8.623840 4.320931 5.088902 5.038650 2.804389 2.387956 2.388195 5.143741 1.387479 1.389930 7.503564 0.000000 4.726143 6.714774 2.380291 2.369373 1.365432 1.365631 2.341666 6.641648 7.103987 7.825823 4.589199 6.041688 3.728164 4.514440 4.534245 5.033636 1.538651 5.074663 5.532391 7.109927 5.534908 0.000000 6.175142 10.102893 7.329709 6.866292 8.959426 8.060606 5.529137 2.093887 1.322041 1.361489 4.203184 3.498637 4.526511 5.626599 6.434403 6.464936 6.717884 7.781092 7.802209 2.098310 8.363090 7.769935 0.000000 2.573194 6.547360 4.317308 4.720271 5.956937 4.534815 2.586980 2.644812 2.797536 4.430836 1.089236 2.134218 2.125354 2.140601 2.654218 3.414371 3.866837 4.045119 4.584579 3.745782 4.811997 4.686320 3.897016 0.000000 5.131920 6.781894 4.727762 5.364907 7.220811 6.376640 4.129109 2.058662 3.312788 3.910705 2.192099 1.089962 2.756937 2.861697 4.182898 2.871626 4.931647 5.173855 4.162288 2.635040 5.141384 6.293580 4.135467 3.054354 0.000000 4.207092 6.575318 5.570834 6.336971 7.839281 6.531061 4.567019 2.074596 2.678799 4.211861 2.165816 1.089542 3.468344 2.692888 3.596503 3.219751 5.624433 4.647216 4.352475 3.267979 4.938371 6.732099 3.861670 2.510552 1.768444 0.000000 4.874056 6.581397 2.420332 2.766385 4.763207 4.424540 2.103874 3.489223 4.536176 4.836802 2.179430 2.832685 1.089779 2.765330 3.966732 2.867058 2.481198 4.934830 4.084870 3.736894 4.959213 3.981846 5.172928 3.049253 2.623936 3.792959 0.000000 4.736682 7.816843 3.654399 3.100727 5.297235 4.822046 2.061302 2.710955 3.404293 3.614810 2.180397 2.776713 1.089238 3.465847 4.461095 4.136878 2.998388 5.707680 5.450196 2.874147 6.100020 4.264238 3.820833 2.472505 3.062932 3.794106 1.779174 0.000000 4.910615 4.860761 3.387483 4.863565 6.073655 5.289802 3.869419 4.167848 5.284195 6.056238 2.711664 2.847056 3.032137 2.148217 3.370790 1.083645 4.175567 3.861698 2.130111 4.772457 3.364935 5.407331 6.238849 3.757368 2.304397 3.215089 2.470708 3.914236 0.000000 2.804213 2.864231 5.193224 6.905571 6.269880 4.275802 5.164471 6.962277 7.225819 9.035970 4.721862 5.743499 5.581933 3.424084 2.155581 3.859520 5.538838 1.081244 3.405119 8.128974 2.154164 5.479701 8.483192 4.725651 6.175666 5.489255 5.896673 6.535895 4.942905 0.000000 5.624382 2.878473 4.275167 6.315408 6.593379 5.710261 5.450597 6.462986 7.437260 8.463805 4.680527 5.036910 5.116931 3.423152 3.858109 2.152739 5.418052 3.404261 1.082037 7.193645 2.155137 6.216292 8.521602 5.533948 4.628042 5.046272 4.603439 6.136521 2.457214 4.300168 0.000000 6.827863 9.186475 5.878182 5.561543 8.015094 7.632959 4.938870 2.128891 3.234612 2.154803 3.779349 2.845814 3.541606 4.995789 6.277213 5.179507 5.700583 7.436453 6.515926 1.078585 7.515169 7.136130 3.156042 4.298763 2.528682 3.685743 3.468080 3.015904 4.476805 8.397665 6.912825 0.000000 4.908565 7.617532 3.330902 2.697969 2.015563 2.015770 2.628025 6.778611 7.071383 7.751124 4.938120 6.382745 4.053956 5.106692 5.077053 5.818172 2.191677 5.757980 6.430841 7.205545 6.386485 1.089313 7.627844 4.829910 6.753543 7.091632 4.502510 4.355603 6.181203 6.081390 7.179223 7.336447 0.000000 6.675050 10.933084 8.211388 7.636632 9.653508 8.709441 6.279582 3.134019 2.100389 2.153057 5.084307 4.485510 5.421531 6.487819 7.161406 7.419476 7.495537 8.517505 8.734686 3.140389 9.203121 8.430066 1.078867 4.612823 5.186167 4.739906 6.146002 4.676726 7.260039 9.136284 9.497195 4.169734 8.174735 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2482688 0.1527681 0.1164103 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= 588 RedAO= T EigKep= 2.39D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.99D-07 NBFU= 585 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= 602 601 601 602 602 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67458676266 -2061.67458676 1 2.055410008697e+03 -9.557752739255e+03 3.094806438626e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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 5.0007 247.93 0.0099 0.000 93 95 -0.21129 93 96 -0.34222 94 95 0.51704 94 96 -0.25338 -2061.49081268 2 Singlet-A 5.5310 224.16 0.1562 0.000 93 95 0.32797 93 96 -0.11179 94 95 0.31557 94 96 0.52366 3 Singlet-A 5.6874 218.00 0.0001 0.000 94 97 0.25908 94 98 0.64148 4 Singlet-A 5.9947 206.82 0.0010 0.000 93 97 0.25427 93 98 0.63210 5 Singlet-A 6.0194 205.97 0.2540 0.000 92 95 0.53436 93 96 -0.33585 94 95 -0.20886 94 96 0.12674 94 97 -0.13092 6 Singlet-A 6.0625 204.51 0.2206 0.000 92 96 0.26259 93 95 0.44062 93 96 -0.16306 94 96 -0.26586 94 97 -0.30523 94 98 0.12008 7 Singlet-A 6.1024 203.17 0.0414 0.000 92 95 0.20970 92 96 0.27614 93 95 0.19790 94 96 -0.14574 94 97 0.51152 94 98 -0.19810 8 Singlet-A 6.1739 200.82 0.3464 0.000 92 95 0.38185 92 96 -0.27978 93 95 0.18685 93 96 0.36677 94 95 0.19334 94 96 -0.15647 94 97 -0.12789 9 Singlet-A 6.2087 199.70 0.2744 0.000 92 96 0.51243 93 95 -0.22255 93 96 0.26016 94 95 0.17630 94 96 0.10403 94 97 -0.16557 94 99 -0.12743 10 Singlet-A 6.3199 196.18 0.0284 0.000 94 98 0.10205 94 99 0.64534 94 100 0.11865 PT35032S Wed Aug 25 12:27:35 2021 GINC-DEPAZ11 PAULAPLA 25-Aug-2021 0 Electronic spectrum tetraconazole CONF604 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6745868 RMSD=4.530e-09 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -0.613051524 0.3860521335 -2.7202975012 0 -1.6320195544 4.8938928648 0.0637083375 0 1.9111476894 0.7970759537 1.5240244182 0 3.1947520546 -0.9671231302 1.5639356811 0 4.3784641166 1.1932488752 0.4190531887 0 2.7365449289 1.4005833544 -1.0347426678 0 1.5480931411 -0.8543770153 0.0263932974 0 -1.9415014082 -3.3164800959 0.5288649479 0 -2.1052912062 -3.9312409368 -0.6738771657 0 -1.5253942272 -5.4355549962 0.9121341621 0 -0.8415129813 -1.1382677822 0.0368324726 0 -2.0428703503 -1.8675988876 0.6705571084 0 0.4539458562 -1.4772687013 0.7733358346 0 -1.0695031053 0.3616522053 0.007213724 0 -0.9702383499 1.1309309057 -1.1573458414 0 -1.3469493496 1.0513134217 1.1949893193 0 2.4637724233 -0.1651111573 0.7110270675 0 -1.1409765371 2.5138852708 -1.1581698058 0 -1.5255919414 2.4284176571 1.23321064 0 -1.5888265746 -4.2245598416 1.4528451582 0 -1.4177144991 3.1440610627 0.0465672891 0 3.4335858574 0.4997219718 -0.281396941 0 -1.8497026138 -5.1965315754 -0.3883827159 0 -0.7424641288 -1.5077441045 -0.9830257871 0 -2.1224070408 -1.6598662397 1.7375799707 0 -2.963724105 -1.5439881024 0.1864021222 0 0.4418242932 -1.1066031168 1.7980695498 0 0.6467459819 -2.5493005328 0.7772407609 0 -1.4092385768 0.4970443221 2.124070649 0 -1.0556734956 3.0791034397 -2.0759612508 0 -1.7364901845 2.9319832499 2.1674206951 0 -1.3984653849 -3.9653854438 2.4823776039 0 3.915383681 -0.2311727921 -0.9296766911 0 -1.9030999084 -5.9694336788 -1.1391991627 Gaussian 16 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF604/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point tetraconazole CONF604 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1150 A 1012 A 1012 1489 1150 94 94 2345.8928168617 34 34 34 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 -0.0406886941 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.395332 0.000000 4.955279 5.609854 0.000000 5.889406 7.739504 2.182116 0.000000 5.951665 7.067316 2.732319 2.716457 0.000000 3.884606 5.700365 2.755502 3.545295 2.202818 0.000000 3.708574 6.569408 2.258762 2.255711 3.515388 2.761028 0.000000 5.102017 8.229360 5.723163 5.742121 7.764772 6.824930 4.300198 0.000000 5.005361 8.868540 6.581758 6.471805 8.336305 7.211238 4.827493 1.360642 0.000000 6.922286 10.364781 7.143523 6.532343 8.890428 8.287777 5.587312 2.193290 2.261564 0.000000 3.158720 6.083797 3.678918 4.318885 5.729766 4.516253 2.406433 2.489313 3.146894 4.438527 0.000000 4.315231 6.801091 4.843878 5.389032 7.117976 6.035882 3.786368 1.459318 2.463741 3.613371 1.541684 0.000000 4.100722 6.741404 2.803500 2.897812 4.760150 4.094074 1.463925 3.029956 3.829634 4.427763 1.528258 2.529232 0.000000 2.765549 4.567365 3.372623 4.730000 5.526438 4.080570 2.886331 3.815909 4.468296 5.885094 1.517438 2.521315 2.507882 0.000000 1.767836 4.011086 3.950138 5.399477 5.576516 3.718600 3.418286 4.854495 5.210343 6.907220 2.567469 3.671914 3.543803 1.399229 0.000000 4.038645 4.015779 3.284524 4.983699 5.779497 4.665685 3.657669 4.458120 5.375276 6.495484 2.528054 3.046208 3.132849 1.401221 2.383638 0.000000 4.641618 6.541258 1.375559 1.380220 2.365679 2.360830 1.335020 5.419478 6.080957 6.612978 3.510909 4.817669 2.401050 3.640998 4.118613 4.029331 0.000000 2.691955 2.720027 4.411016 6.190785 5.890326 4.036068 4.469841 6.122098 6.534837 8.223596 3.854339 4.832707 4.712091 2.448537 1.393454 2.778291 4.864682 0.000000 4.542490 2.730866 3.815367 5.824150 6.086573 4.936179 4.656253 5.802838 6.664705 7.870525 3.823680 4.363475 4.402776 2.445936 2.776085 1.389169 4.786867 2.423620 0.000000 6.294839 9.223760 6.121414 5.788425 8.125881 7.519253 4.820079 1.342657 2.208103 1.327743 3.476891 2.524558 3.490310 4.836619 5.989744 5.287706 5.783855 7.240484 6.656902 0.000000 3.988689 1.762989 4.332729 6.362318 6.126998 4.633230 4.978346 6.499658 7.145047 8.623840 4.320931 5.088902 5.038650 2.804389 2.387956 2.388195 5.143741 1.387479 1.389930 7.503564 0.000000 4.726143 6.714774 2.380291 2.369373 1.365432 1.365631 2.341666 6.641648 7.103987 7.825823 4.589199 6.041688 3.728164 4.514440 4.534245 5.033636 1.538651 5.074663 5.532391 7.109927 5.534908 0.000000 6.175142 10.102893 7.329709 6.866292 8.959426 8.060606 5.529137 2.093887 1.322041 1.361489 4.203184 3.498637 4.526511 5.626599 6.434403 6.464936 6.717884 7.781092 7.802209 2.098310 8.363090 7.769935 0.000000 2.573194 6.547360 4.317308 4.720271 5.956937 4.534815 2.586980 2.644812 2.797536 4.430836 1.089236 2.134218 2.125354 2.140601 2.654218 3.414371 3.866837 4.045119 4.584579 3.745782 4.811997 4.686320 3.897016 0.000000 5.131920 6.781894 4.727762 5.364907 7.220811 6.376640 4.129109 2.058662 3.312788 3.910705 2.192099 1.089962 2.756937 2.861697 4.182898 2.871626 4.931647 5.173855 4.162288 2.635040 5.141384 6.293580 4.135467 3.054354 0.000000 4.207092 6.575318 5.570834 6.336971 7.839281 6.531061 4.567019 2.074596 2.678799 4.211861 2.165816 1.089542 3.468344 2.692888 3.596503 3.219751 5.624433 4.647216 4.352475 3.267979 4.938371 6.732099 3.861670 2.510552 1.768444 0.000000 4.874056 6.581397 2.420332 2.766385 4.763207 4.424540 2.103874 3.489223 4.536176 4.836802 2.179430 2.832685 1.089779 2.765330 3.966732 2.867058 2.481198 4.934830 4.084870 3.736894 4.959213 3.981846 5.172928 3.049253 2.623936 3.792959 0.000000 4.736682 7.816843 3.654399 3.100727 5.297235 4.822046 2.061302 2.710955 3.404293 3.614810 2.180397 2.776713 1.089238 3.465847 4.461095 4.136878 2.998388 5.707680 5.450196 2.874147 6.100020 4.264238 3.820833 2.472505 3.062932 3.794106 1.779174 0.000000 4.910615 4.860761 3.387483 4.863565 6.073655 5.289802 3.869419 4.167848 5.284195 6.056238 2.711664 2.847056 3.032137 2.148217 3.370790 1.083645 4.175567 3.861698 2.130111 4.772457 3.364935 5.407331 6.238849 3.757368 2.304397 3.215089 2.470708 3.914236 0.000000 2.804213 2.864231 5.193224 6.905571 6.269880 4.275802 5.164471 6.962277 7.225819 9.035970 4.721862 5.743499 5.581933 3.424084 2.155581 3.859520 5.538838 1.081244 3.405119 8.128974 2.154164 5.479701 8.483192 4.725651 6.175666 5.489255 5.896673 6.535895 4.942905 0.000000 5.624382 2.878473 4.275167 6.315408 6.593379 5.710261 5.450597 6.462986 7.437260 8.463805 4.680527 5.036910 5.116931 3.423152 3.858109 2.152739 5.418052 3.404261 1.082037 7.193645 2.155137 6.216292 8.521602 5.533948 4.628042 5.046272 4.603439 6.136521 2.457214 4.300168 0.000000 6.827863 9.186475 5.878182 5.561543 8.015094 7.632959 4.938870 2.128891 3.234612 2.154803 3.779349 2.845814 3.541606 4.995789 6.277213 5.179507 5.700583 7.436453 6.515926 1.078585 7.515169 7.136130 3.156042 4.298763 2.528682 3.685743 3.468080 3.015904 4.476805 8.397665 6.912825 0.000000 4.908565 7.617532 3.330902 2.697969 2.015563 2.015770 2.628025 6.778611 7.071383 7.751124 4.938120 6.382745 4.053956 5.106692 5.077053 5.818172 2.191677 5.757980 6.430841 7.205545 6.386485 1.089313 7.627844 4.829910 6.753543 7.091632 4.502510 4.355603 6.181203 6.081390 7.179223 7.336447 0.000000 6.675050 10.933084 8.211388 7.636632 9.653508 8.709441 6.279582 3.134019 2.100389 2.153057 5.084307 4.485510 5.421531 6.487819 7.161406 7.419476 7.495537 8.517505 8.734686 3.140389 9.203121 8.430066 1.078867 4.612823 5.186167 4.739906 6.146002 4.676726 7.260039 9.136284 9.497195 4.169734 8.174735 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2482688 0.1527681 0.1164103 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= 1012 RedAO= T EigKep= 1.09D-06 NBF= 1012 NBsUse= 1009 1.00D-06 EigRej= 5.39D-07 NBFU= 1009 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= 1122 1120 1121 1122 1122 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67766654707 -2061.75832091803 -0.080654370964 -2061.75823755393 0.000083364100 -2061.75906093148 -0.000823377547 -2061.75911638773 -0.000055456247 -2061.75911947496 -0.000003087232 -2061.75912013281 -0.000000657852 -2061.75912017982 -0.000000047014 -2061.75912018521 -0.000000005385 -2061.75912018524 -0.000000000033 -2061.75912018541 -0.000000000172 -2061.75912018521 0.000000000199 -2061.75912019 12 2.054989724263e+03 -9.557974682218e+03 3.095364132601e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244050010 LenY= 4242726360 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. PT34578.500S Wed Aug 25 12:51:45 2021 GINC-DEPAZ11 PAULAPLA 25-Aug-2021 0 Single Point tetraconazole CONF604 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7591202 RMSD=5.651e-09 Dipole=-0.8000262,-0.3112764,1.2837872 Quadrupole=4.7171001,-17.0998764,12.3827763,-6.8721559,-10.5906069,0.1622599 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -0.613051524 0.3860521335 -2.7202975012 0 -1.6320195544 4.8938928648 0.0637083375 0 1.9111476894 0.7970759537 1.5240244182 0 3.1947520546 -0.9671231302 1.5639356811 0 4.3784641166 1.1932488752 0.4190531887 0 2.7365449289 1.4005833544 -1.0347426678 0 1.5480931411 -0.8543770153 0.0263932974 0 -1.9415014082 -3.3164800959 0.5288649479 0 -2.1052912062 -3.9312409368 -0.6738771657 0 -1.5253942272 -5.4355549962 0.9121341621 0 -0.8415129813 -1.1382677822 0.0368324726 0 -2.0428703503 -1.8675988876 0.6705571084 0 0.4539458562 -1.4772687013 0.7733358346 0 -1.0695031053 0.3616522053 0.007213724 0 -0.9702383499 1.1309309057 -1.1573458414 0 -1.3469493496 1.0513134217 1.1949893193 0 2.4637724233 -0.1651111573 0.7110270675 0 -1.1409765371 2.5138852708 -1.1581698058 0 -1.5255919414 2.4284176571 1.23321064 0 -1.5888265746 -4.2245598416 1.4528451582 0 -1.4177144991 3.1440610627 0.0465672891 0 3.4335858574 0.4997219718 -0.281396941 0 -1.8497026138 -5.1965315754 -0.3883827159 0 -0.7424641288 -1.5077441045 -0.9830257871 0 -2.1224070408 -1.6598662397 1.7375799707 0 -2.963724105 -1.5439881024 0.1864021222 0 0.4418242932 -1.1066031168 1.7980695498 0 0.6467459819 -2.5493005328 0.7772407609 0 -1.4092385768 0.4970443221 2.124070649 0 -1.0556734956 3.0791034397 -2.0759612508 0 -1.7364901845 2.9319832499 2.1674206951 0 -1.3984653849 -3.9653854438 2.4823776039 0 3.915383681 -0.2311727921 -0.9296766911 0 -1.9030999084 -5.9694336788 -1.1391991627