Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization triforine_RS CONF6 octanol EM64L-G16RevC.01 17-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 110 110 616 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C10H14Cl6N4O2)] C1[X(C10H14Cl6N4O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 420.8506 0 1 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2837403/Gau-20090.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2837403/" chk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/octanol/CONF6/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triforine_RS CONF6 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 21 22 19 19 19 20 20 20 21 22 14 16 17 13 15 18 17 21 33 18 22 34 14 23 24 27 28 16 25 26 29 30 19 31 20 32 35 36 1.7643 1.7711 1.774 1.7643 1.7742 1.7712 1.2139 1.2149 1.4525 1.4526 1.4308 1.4524 1.4564 1.438 1.4374 1.3488 1.009 1.4385 1.3466 1.0097 1.5247 1.0904 1.0976 1.0939 1.0894 1.5173 1.0912 1.0994 1.0904 1.0942 1.554 1.092 1.5479 1.0944 1.0986 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 14 14 16 13 13 15 17 17 21 18 18 22 10 10 10 14 14 23 9 9 9 13 13 27 10 10 10 16 16 25 9 9 9 15 15 29 9 9 9 11 11 19 10 10 10 12 12 20 1 1 1 2 2 3 4 4 4 5 5 6 7 7 11 8 8 12 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 16 17 17 15 18 18 21 33 33 22 34 34 14 23 24 23 24 24 13 27 28 27 28 28 16 25 26 25 26 26 15 29 30 29 30 30 11 19 31 19 31 31 12 20 32 20 32 32 2 3 17 3 17 17 5 6 18 6 18 18 11 35 35 12 36 36 110.0406 119.8659 115.6899 112.7142 116.7959 113.8579 123.2299 119.68 116.9897 121.8035 120.1504 117.0593 110.4404 110.3274 112.1647 107.3867 109.4323 106.9175 114.0112 107.431 111.311 108.8799 109.0046 105.8477 109.7387 109.2436 112.0933 108.4346 110.2462 106.9786 112.5588 109.9343 108.2545 110.0133 109.0957 106.7984 116.8675 110.7557 108.6583 109.1635 106.338 104.216 115.8198 110.37 109.0637 108.9338 107.2618 104.7772 108.8457 109.0291 109.2893 108.7488 109.5677 111.3196 108.7628 108.7001 109.3749 108.8664 111.022 110.0693 125.3723 122.8446 111.783 125.0537 123.0103 111.9332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 15 15 15 18 18 18 13 13 13 18 18 18 13 13 13 15 15 15 21 21 21 33 33 33 17 17 33 33 22 22 22 34 34 34 18 18 34 34 10 10 10 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 9 9 9 11 11 11 31 31 31 10 10 10 12 12 12 32 32 32 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 13 27 28 13 27 28 15 29 30 15 29 30 11 19 31 11 19 31 14 23 24 14 23 24 16 25 26 16 25 26 12 20 32 12 20 32 9 19 31 9 19 31 7 35 7 35 10 20 32 10 20 32 8 36 8 36 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 -52.6205 68.1202 -176.4302 85.245 -154.0144 -38.5648 55.0411 178.0572 -65.6257 -84.7488 38.2673 154.5844 -25.7351 100.1049 -145.9939 109.8873 -124.2727 -10.3715 -53.435 -171.9994 68.9229 171.926 53.3616 -65.7162 56.1595 174.917 -66.6905 -167.8264 -49.069 69.3235 15.4921 -108.8517 136.555 -118.6441 117.0121 2.4188 -111.0318 122.3391 10.4507 65.2134 -61.4157 -173.304 -3.3576 176.7321 -179.6969 0.3928 79.6325 -155.2834 -42.3934 -88.6677 36.4164 149.3064 3.8906 -176.7039 172.5348 -8.0598 51.916 -68.0126 176.9612 172.2593 52.3306 -62.6956 -72.031 168.0404 53.0142 -57.0454 179.9828 63.1373 -176.3006 60.7275 -56.1179 66.8899 -56.0819 -172.9274 54.7331 173.9169 -65.7582 -175.2247 -56.041 64.284 -61.9429 57.2409 177.5658 -56.1588 63.8688 -175.5196 175.6316 -64.3408 56.2708 61.1166 -178.8558 -58.2442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 638 A 616 A 1006 638 3052.2707527374 36 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= 616 RedAO= T EigKep= 2.14D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 Berny optimization. local minimum Step number 15 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00336 0.00744 0.00830 0.00904 0.00983 0.01151 0.01249 0.01282 0.01429 0.01554 0.01736 0.02082 0.02361 0.02392 0.02525 0.02902 0.03039 0.04284 0.04380 0.04822 0.05071 0.05542 0.05683 0.05813 0.06020 0.06064 0.06214 0.06302 0.06862 0.07114 0.08122 0.08547 0.08729 0.08837 0.08920 0.09005 0.09081 0.09237 0.09479 0.09508 0.09785 0.10038 0.12750 0.15270 0.15781 0.15871 0.15965 0.15999 0.16473 0.18094 0.19248 0.19959 0.20286 0.20850 0.21559 0.21996 0.22129 0.22204 0.23073 0.23950 0.24890 0.25954 0.26483 0.26627 0.27105 0.27260 0.28001 0.28310 0.28508 0.28762 0.28865 0.29166 0.29453 0.30419 0.31365 0.33449 0.33798 0.33823 0.33854 0.34145 0.34328 0.34340 0.34491 0.34648 0.34714 0.34773 0.34790 0.34980 0.35721 0.36379 0.37344 0.38021 0.39009 0.40275 0.45389 0.46046 0.46232 0.46594 0.54782 0.55474 0.95479 0.97915 -4.53179281e-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 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.39870 3.41936 3.41936 3.39672 3.42126 3.41778 2.31459 2.31632 2.77424 2.77555 2.72159 2.77431 2.78586 2.73892 2.74713 2.55889 1.91100 2.74671 2.55489 1.91201 2.89746 2.06183 2.07415 2.06851 2.05867 2.88323 2.06349 2.07782 2.06177 2.06941 2.96897 2.05945 2.95497 2.06258 2.07877 2.07976 1.92497 2.08912 2.01481 1.96050 2.02995 1.98068 2.14567 2.08707 2.04735 2.13117 2.09338 2.04570 1.92575 1.91379 1.93877 1.88542 1.91763 1.88118 1.98610 1.86884 1.93098 1.90092 1.90754 1.86504 1.91361 1.89918 1.94220 1.90176 1.91911 1.88729 1.96172 1.91313 1.88009 1.91923 1.90791 1.87957 2.03617 1.94399 1.89766 1.90739 1.84840 1.81464 2.01737 1.93647 1.90211 1.90613 1.86356 1.82715 1.89374 1.90216 1.90779 1.89794 1.91132 1.95004 1.90059 1.89543 1.90441 1.90067 1.94294 1.91911 2.18412 2.13635 1.96271 2.17933 2.13979 1.96406 -0.91718 1.18425 -3.07266 1.48393 -2.69783 -0.67155 0.95727 3.09720 -1.14555 -1.47811 0.66182 2.70225 -0.47767 1.72855 -2.56520 1.88753 -2.18945 -0.20001 -0.94823 -3.02288 1.18286 3.01143 0.93678 -1.14068 0.99351 3.07194 -1.13344 -2.94231 -0.86388 1.21393 0.29875 -1.88349 2.39673 -2.01559 2.08535 0.08239 -1.90499 2.15393 0.20877 1.14973 -1.07453 -3.01969 -0.05789 3.08417 -3.11446 0.02760 1.45525 -2.63013 -0.66359 -1.50932 0.68849 2.65502 0.05888 -3.08659 3.02803 -0.11743 0.91414 -1.16914 3.08232 3.00600 0.92272 -1.10901 -1.22935 2.97055 0.93882 -0.99799 -3.13447 1.08871 -3.07483 1.07187 -0.98813 1.14273 -0.99376 -3.05376 0.96128 3.03375 -1.14554 -3.04670 -0.97423 1.12967 -1.07934 0.99313 3.09702 -0.98708 1.11103 -3.06422 3.05251 -1.13257 0.97537 1.06223 -3.12286 -1.01492 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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 -0.00002 -0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00005 -0.00003 -0.00002 -0.00003 -0.00001 0.00004 -0.00004 0.00001 -0.00000 -0.00005 0.00003 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00004 0.00003 0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00004 0.00001 -0.00004 0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00001 -0.00000 0.00007 -0.00006 0.00002 -0.00003 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00004 0.00014 0.00012 0.00011 -0.00003 -0.00005 -0.00004 -0.00018 -0.00020 -0.00019 0.00009 0.00005 0.00004 0.00025 0.00022 0.00020 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00005 -0.00005 -0.00004 -0.00001 -0.00001 0.00000 -0.00009 -0.00005 -0.00001 -0.00014 -0.00010 -0.00006 0.00018 0.00022 0.00023 0.00005 0.00009 0.00009 -0.00006 -0.00000 0.00007 0.00012 0.00009 0.00003 0.00001 0.00046 0.00040 0.00038 0.00010 0.00024 -0.00026 -0.00012 0.00000 0.00002 0.00003 0.00000 0.00002 0.00003 -0.00002 0.00001 0.00001 0.00007 0.00007 0.00009 0.00008 0.00008 0.00010 0.00009 0.00008 0.00011 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00005 0.00004 0.00003 0.00003 0.00002 0.00002 0.00003 0.00002 0.00002 -0.00000 -0.00001 0.00005 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00005 0.00006 -0.00004 0.00007 0.00004 -0.00008 0.00004 -0.00001 -0.00001 0.00003 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00003 -0.00001 -0.00002 -0.00000 -0.00002 -0.00008 0.00003 -0.00003 0.00004 0.00000 0.00001 -0.00004 -0.00002 0.00005 -0.00001 0.00002 0.00002 0.00006 -0.00004 -0.00001 -0.00002 -0.00004 0.00001 -0.00003 -0.00003 0.00001 -0.00004 0.00007 0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00005 0.00003 0.00002 0.00005 0.00002 -0.00002 -0.00004 0.00002 0.00001 0.00002 -0.00001 0.00007 -0.00004 0.00003 -0.00002 -0.00003 -0.00007 0.00009 0.00001 0.00007 -0.00014 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00003 -0.00002 0.00004 -0.00001 -0.00004 0.00005 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00005 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00008 0.00001 -0.00002 -0.00009 -0.00000 -0.00003 -0.00007 0.00001 0.00001 -0.00010 -0.00002 -0.00002 0.00002 0.00003 0.00004 0.00005 0.00006 0.00007 0.00042 0.00030 0.00020 0.00040 0.00029 0.00018 0.00014 0.00003 0.00006 0.00031 0.00020 0.00024 0.00036 -0.00004 0.00020 -0.00021 -0.00025 -0.00013 -0.00011 0.00007 0.00019 0.00021 0.00031 -0.00005 -0.00000 -0.00037 0.00008 0.00007 0.00007 0.00001 0.00000 -0.00000 0.00005 0.00004 0.00003 0.00001 0.00001 -0.00003 0.00003 0.00003 -0.00001 -0.00006 -0.00006 -0.00010 -0.00004 -0.00005 -0.00004 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00005 -0.00005 -0.00005 -0.00008 -0.00008 0.00006 0.00003 0.00003 -0.00001 -0.00004 0.00005 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00005 0.00004 0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00004 -0.00001 -0.00002 -0.00000 -0.00002 -0.00006 0.00002 -0.00005 0.00003 -0.00000 0.00000 -0.00000 0.00003 0.00009 0.00002 0.00003 0.00000 0.00003 -0.00001 -0.00002 -0.00001 -0.00007 -0.00002 -0.00004 -0.00002 0.00005 -0.00003 0.00003 0.00002 -0.00000 0.00001 -0.00001 -0.00004 0.00003 0.00001 -0.00001 -0.00004 -0.00003 0.00003 -0.00001 0.00006 0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00004 -0.00003 0.00001 -0.00001 -0.00004 -0.00000 0.00003 0.00002 0.00003 -0.00012 0.00003 -0.00002 -0.00001 0.00000 -0.00000 0.00004 -0.00000 -0.00002 -0.00001 0.00005 -0.00001 -0.00005 0.00005 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00005 -0.00009 -0.00008 0.00013 0.00009 0.00010 -0.00004 -0.00004 -0.00004 -0.00018 -0.00018 -0.00018 0.00000 0.00006 0.00002 0.00015 0.00021 0.00017 -0.00005 0.00003 -0.00001 -0.00010 -0.00003 -0.00006 -0.00003 -0.00002 0.00000 0.00004 0.00004 0.00007 0.00032 0.00025 0.00018 0.00026 0.00019 0.00012 0.00031 0.00024 0.00029 0.00036 0.00029 0.00033 0.00031 -0.00004 0.00026 -0.00008 -0.00016 -0.00009 -0.00010 0.00053 0.00060 0.00059 0.00041 0.00019 -0.00027 -0.00049 0.00008 0.00009 0.00010 0.00001 0.00002 0.00003 0.00003 0.00004 0.00004 0.00008 0.00007 0.00006 0.00012 0.00011 0.00010 0.00003 0.00002 0.00001 -0.00006 -0.00006 -0.00005 -0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 -0.00005 -0.00006 0.00009 0.00005 0.00004 3.39869 3.41932 3.41941 3.39672 3.42128 3.41777 2.31458 2.31630 2.77424 2.77558 2.72154 2.77435 2.78588 2.73888 2.74713 2.55889 1.91099 2.74670 2.55488 1.91201 2.89746 2.06182 2.07414 2.06851 2.05866 2.88327 2.06348 2.07780 2.06176 2.06940 2.96891 2.05947 2.95492 2.06261 2.07877 2.07977 1.92497 2.08915 2.01491 1.96052 2.02998 1.98068 2.14570 2.08706 2.04733 2.13116 2.09330 2.04568 1.92571 1.91377 1.93882 1.88539 1.91766 1.88119 1.98610 1.86886 1.93098 1.90088 1.90757 1.86505 1.91360 1.89914 1.94217 1.90178 1.91910 1.88735 1.96175 1.91313 1.88006 1.91921 1.90792 1.87959 2.03619 1.94403 1.89763 1.90739 1.84839 1.81460 2.01737 1.93651 1.90214 1.90616 1.86344 1.82718 1.89372 1.90215 1.90779 1.89794 1.91135 1.95004 1.90056 1.89542 1.90446 1.90067 1.94289 1.91916 2.18413 2.13633 1.96273 2.17932 2.13978 1.96407 -0.91723 1.18416 -3.07274 1.48406 -2.69774 -0.67145 0.95723 3.09716 -1.14559 -1.47829 0.66164 2.70207 -0.47766 1.72861 -2.56518 1.88768 -2.18924 -0.19984 -0.94828 -3.02285 1.18285 3.01133 0.93675 -1.14074 0.99348 3.07191 -1.13343 -2.94227 -0.86384 1.21400 0.29907 -1.88324 2.39692 -2.01533 2.08554 0.08251 -1.90467 2.15418 0.20906 1.15009 -1.07425 -3.01936 -0.05758 3.08413 -3.11420 0.02752 1.45509 -2.63022 -0.66369 -1.50879 0.68908 2.65561 0.05929 -3.08640 3.02777 -0.11792 0.91423 -1.16905 3.08241 3.00602 0.92274 -1.10898 -1.22932 2.97059 0.93887 -0.99791 -3.13440 1.08877 -3.07471 1.07198 -0.98804 1.14276 -0.99374 -3.05375 0.96122 3.03369 -1.14559 -3.04670 -0.97423 1.12968 -1.07937 0.99310 3.09701 -0.98705 1.11102 -3.06424 3.05249 -1.13262 0.97530 1.06231 -3.12281 -1.01488 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001562 0.000339 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.263794e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 21 22 19 19 19 20 20 20 21 22 14 16 17 13 15 18 17 21 33 18 22 34 14 23 24 27 28 16 25 26 29 30 19 31 20 32 35 36 1.7985 1.8094 1.8094 1.7975 1.8105 1.8086 1.2248 1.2257 1.4681 1.4688 1.4402 1.4681 1.4742 1.4494 1.4537 1.3541 1.0113 1.4535 1.352 1.0118 1.5333 1.0911 1.0976 1.0946 1.0894 1.5257 1.092 1.0995 1.091 1.0951 1.5711 1.0898 1.5637 1.0915 1.1 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 14 14 16 13 13 15 17 17 21 18 18 22 10 10 10 14 14 23 9 9 9 13 13 27 10 10 10 16 16 25 9 9 9 15 15 29 9 9 9 11 11 19 10 10 10 12 12 20 1 1 1 2 2 3 4 4 4 5 5 6 7 7 11 8 8 12 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 16 17 17 15 18 18 21 33 33 22 34 34 14 23 24 23 24 24 13 27 28 27 28 28 16 25 26 25 26 26 15 29 30 29 30 30 11 19 31 19 31 31 12 20 32 20 32 32 2 3 17 3 17 17 5 6 18 6 18 18 11 35 35 12 36 36 110.2927 119.698 115.4402 112.3285 116.3076 113.4848 122.9377 119.5804 117.3044 122.1069 119.9417 117.2099 110.3374 109.6521 111.0834 108.0265 109.872 107.7834 113.795 107.0767 110.6371 108.915 109.2939 106.8592 109.6415 108.8151 111.28 108.9628 109.9566 108.1337 112.3985 109.6141 107.7215 109.9636 109.3154 107.6916 116.6639 111.3826 108.7278 109.2853 105.9055 103.9711 115.587 110.9518 108.9831 109.2133 106.7741 104.6881 108.503 108.986 109.3083 108.7441 109.5103 111.729 108.8958 108.6001 109.1149 108.9006 111.3222 109.957 125.1407 122.404 112.4553 124.8663 122.6009 112.5324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 15 15 15 18 18 18 13 13 13 18 18 18 13 13 13 15 15 15 21 21 21 33 33 33 17 17 33 33 22 22 22 34 34 34 18 18 34 34 10 10 10 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 9 9 9 11 11 11 31 31 31 10 10 10 12 12 12 32 32 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 13 27 28 13 27 28 15 29 30 15 29 30 11 19 31 11 19 31 14 23 24 14 23 24 16 25 26 16 25 26 12 20 32 12 20 32 9 19 31 9 19 31 7 35 7 35 10 20 32 10 20 32 8 36 8 36 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 -52.5504 67.8524 -176.0504 85.0231 -154.5741 -38.4769 54.8475 177.4565 -65.6354 -84.6896 37.9194 154.8275 -27.3682 99.0384 -146.9754 108.1472 -125.4461 -11.4599 -54.3294 -173.1982 67.7726 172.5421 53.6733 -65.3559 56.9237 176.0091 -64.9412 -168.582 -49.4966 69.5531 17.117 -107.916 137.3225 -115.485 119.482 4.7205 -109.1479 123.4111 11.9619 65.8747 -61.5663 -173.0155 -3.3168 176.7101 -178.4456 1.5813 83.3799 -150.6952 -38.0209 -86.4775 39.4474 152.1217 3.3734 -176.8486 173.4936 -6.7284 52.3766 -66.987 176.6038 172.2313 52.8677 -63.5414 -70.4366 170.1997 53.7906 -57.1804 -179.5921 62.3785 -176.1747 61.4136 -56.6158 65.4734 -56.9383 -174.9677 55.0775 173.8212 -65.6346 -174.5628 -55.8191 64.7251 -61.8416 56.9021 177.4463 -56.5554 63.6571 -175.567 174.8962 -64.8914 55.8845 60.8611 -178.9265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0614173079 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.875446 0.000000 2.881096 2.881631 0.000000 7.760281 9.142560 8.248374 0.000000 8.302102 9.289130 7.770830 2.876460 0.000000 9.735476 10.454194 9.629938 2.872914 2.883969 0.000000 5.118568 3.865033 5.192484 7.175503 7.544612 7.750069 0.000000 7.678523 7.189826 7.313359 5.341714 5.276533 4.629234 3.738229 0.000000 2.996713 4.007588 3.166734 5.279756 5.479853 6.877102 3.821993 5.068775 0.000000 5.798204 6.532907 5.719663 3.004144 3.130812 4.014034 4.567469 3.345562 2.874857 0.000000 3.990928 2.992708 3.124192 6.920358 6.688035 7.733943 2.277773 4.439488 2.443826 4.002042 0.000000 7.932895 8.034028 7.323800 3.987093 3.109775 2.997061 5.310948 2.273388 4.969599 2.436976 5.113169 0.000000 5.462447 5.885606 4.712089 4.264903 3.489212 4.965053 4.392349 3.626809 2.497344 1.452353 3.202581 2.741592 0.000000 4.166576 4.965067 3.419808 4.962991 4.443678 6.249008 4.548948 4.897038 1.452482 2.445552 2.860383 4.258691 1.524701 0.000000 5.032017 5.824375 5.573774 3.495774 4.474508 4.907345 3.787579 3.520083 2.470499 1.456445 3.680760 3.485113 2.421594 2.836807 0.000000 3.635993 4.959429 4.557275 4.279932 5.198843 6.170341 4.046294 4.842611 1.452604 2.432311 3.441566 4.757494 2.846542 2.380297 1.517307 0.000000 2.709033 2.719441 2.750747 6.458957 6.633866 7.796254 2.847819 5.103888 1.430841 3.829427 1.437378 5.553190 3.309302 2.495365 3.216219 2.441182 0.000000 7.192509 7.734360 7.044468 2.705645 2.741165 2.723008 5.210189 2.812653 4.280361 1.438007 5.030804 1.438452 2.461755 3.775366 2.425556 3.734473 5.091855 0.000000 1.764264 1.771119 1.774017 7.716288 7.812964 9.232900 3.961888 6.612543 2.457264 5.224451 2.438733 7.007713 4.570139 3.414178 4.649951 3.575772 1.553991 6.554383 0.000000 8.077622 8.985086 7.997270 1.764269 1.774190 1.771218 6.711274 4.232827 5.235060 2.452217 6.377004 2.431051 3.453545 4.586499 3.495615 4.579979 6.279602 1.547883 7.643832 0.000000 4.973939 3.580384 4.404575 7.206786 7.128636 7.692545 1.213870 3.756553 3.450486 4.341361 1.348781 5.003334 3.792510 3.897688 3.894646 4.060197 2.451549 5.075745 3.523824 6.562888 0.000000 8.072643 7.719975 7.402045 5.090814 4.447127 4.016004 4.615529 1.214862 5.254466 3.185825 4.795003 1.346574 3.293676 4.741730 3.847185 5.146696 5.494204 2.433930 6.968723 3.677204 4.361552 0.000000 6.277036 6.734093 5.214942 4.375963 2.855711 4.763597 5.371896 4.133984 3.397163 2.097297 4.058261 2.701664 1.090426 2.123055 3.361582 3.791382 4.261262 2.697071 5.380344 3.325596 4.671499 3.485067 0.000000 5.673561 5.545591 4.710321 5.064620 4.266530 5.364214 3.684174 2.990731 2.852926 2.125268 2.621803 2.668376 1.097568 2.154731 2.784797 3.351138 3.181159 2.816273 4.503974 4.082306 2.968968 2.754508 1.757901 0.000000 5.664165 6.663072 6.543193 2.968163 4.641402 4.619965 4.498229 3.923564 3.390793 2.087966 4.709104 3.866839 3.354919 3.807245 1.091217 2.130756 4.156412 2.600908 5.524901 3.372418 4.805104 4.307777 4.166217 3.776997 0.000000 5.177471 5.436363 5.626497 4.377812 5.200810 5.330498 2.813820 2.858096 2.793660 2.129450 3.210919 3.517893 2.767881 3.294152 1.099449 2.159996 3.034228 2.798495 4.556554 4.141002 3.083180 3.474773 3.780283 2.684970 1.760745 0.000000 4.415792 5.719144 3.873942 4.652885 4.118666 6.236575 5.559040 5.678249 2.063563 2.749743 3.914906 4.699273 2.144944 1.093918 3.268362 2.660659 3.342245 4.045270 4.034165 4.496277 4.974059 5.419032 2.386981 3.045261 4.046413 3.986069 0.000000 4.289851 4.712563 2.773618 5.961270 5.061310 7.023609 4.786434 5.377569 2.108722 3.377707 2.733896 4.799541 2.143217 1.089423 3.824150 3.340908 2.675574 4.587314 3.257903 5.423428 3.912201 5.154235 2.454354 2.426479 4.842173 4.103100 1.741948 0.000000 3.297547 4.681790 4.837351 4.962328 6.211942 6.926564 3.925617 5.318480 2.092595 3.378386 3.727424 5.586562 3.849153 3.331749 2.150235 1.090360 2.571781 4.552501 3.523371 5.435389 4.200113 5.822949 4.841745 4.190757 2.466121 2.468080 3.646479 4.177475 0.000000 3.941094 5.741996 4.966060 3.840061 4.908094 6.106894 5.139541 5.598317 2.074392 2.696459 4.377771 5.130969 3.227161 2.651358 2.141448 1.094207 3.316324 3.961122 4.205773 4.441478 5.105855 5.754049 3.961495 3.990260 2.424306 3.055895 2.461243 3.656395 1.753792 0.000000 2.831802 2.797784 3.665225 6.524396 7.109644 7.921708 2.386151 5.059370 2.058982 4.095812 2.035066 5.824620 3.920544 3.329391 3.121919 2.434571 1.091965 5.256943 2.107302 6.493619 2.492863 5.664453 4.963834 3.753580 3.885778 2.759517 4.114161 3.697647 2.135252 3.419630 0.000000 7.417405 7.902435 7.585128 2.829773 3.665403 2.821843 5.035963 2.571146 4.669562 2.072071 5.322835 2.049636 3.271239 4.473248 2.403550 3.882400 5.340829 1.094358 6.857101 2.111322 5.153697 2.598125 3.706189 3.458183 2.238109 2.571102 4.811944 5.341094 4.484826 4.203642 5.281560 0.000000 4.430139 3.377569 2.833245 7.253639 6.616110 7.917304 3.140829 4.784042 2.852103 4.285252 1.008969 5.186691 3.186608 2.817373 4.279925 4.047488 2.126099 5.282172 2.771297 6.555423 2.018030 4.917877 3.820384 2.573337 5.356389 3.931512 3.846869 2.331261 4.499056 4.856324 2.954192 5.742208 0.000000 8.433342 8.561034 7.557785 4.326911 2.720722 3.071123 6.087821 3.136694 5.444832 2.999979 5.612031 1.009654 3.012556 4.498688 4.252128 5.382723 6.100643 2.132483 7.468426 2.615423 5.628909 2.017334 2.587371 3.028435 4.676636 4.393133 4.826593 4.906836 6.300690 5.647420 6.510102 2.928801 5.515422 0.000000 5.905907 4.256799 4.893376 7.750475 7.342235 7.874036 2.031471 3.717421 4.284512 4.838569 2.031211 5.009876 4.128947 4.434447 4.651631 4.975434 3.377579 5.383973 4.326162 6.879852 1.098580 4.196201 4.830081 3.130446 5.573329 3.837768 5.527420 4.277439 5.228912 5.980767 3.569667 5.529743 2.217674 5.529152 0.000000 8.818614 8.242501 7.840608 5.986094 4.919663 4.566973 5.228838 2.034249 6.027385 4.106780 5.296140 2.031347 3.944622 5.375983 4.874272 6.092642 6.181646 3.368637 7.578184 4.427715 4.831441 1.098926 3.926544 3.297963 5.390978 4.482411 6.068273 5.607259 6.798552 6.699732 6.443571 3.639806 5.251931 2.223689 4.420251 0.000000 C10H14Cl6N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3681837 0.0922439 0.0845618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.928187 0.000000 2.937047 2.941496 0.000000 7.932618 9.294369 8.383683 0.000000 8.449037 9.398425 7.855744 2.935367 0.000000 9.894615 10.559209 9.737722 2.928445 2.944512 0.000000 5.168157 3.927657 5.268405 7.191780 7.554235 7.727119 0.000000 7.827218 7.314552 7.487764 5.364463 5.354915 4.588826 3.751600 0.000000 3.051905 4.067932 3.227247 5.372290 5.560842 6.963352 3.813969 5.180940 0.000000 5.880751 6.601048 5.782436 3.051985 3.187417 4.073876 4.538575 3.424534 2.896415 0.000000 4.049901 3.035464 3.184829 6.991340 6.727712 7.764669 2.289780 4.542659 2.463038 4.011791 0.000000 7.997624 8.047199 7.354591 4.041307 3.171039 3.037857 5.230416 2.285836 4.984129 2.456215 5.071822 0.000000 5.529351 5.937912 4.751034 4.320609 3.526630 5.019960 4.382318 3.764577 2.514452 1.468101 3.206588 2.755637 0.000000 4.225184 5.027430 3.463413 5.034666 4.499646 6.323914 4.556901 5.039104 1.468062 2.463917 2.884995 4.281229 1.533270 0.000000 5.112932 5.883893 5.644534 3.585049 4.563326 4.984342 3.725354 3.549832 2.488558 1.474212 3.677974 3.488865 2.443997 2.863411 0.000000 3.712594 5.028359 4.638315 4.378749 5.301065 6.264068 4.003357 4.903954 1.468756 2.452199 3.455094 4.774777 2.873186 2.409995 1.525737 0.000000 2.751664 2.764301 2.801326 6.559060 6.708387 7.873036 2.858604 5.217835 1.440202 3.856932 1.453718 5.551330 3.327144 2.514829 3.234844 2.459424 0.000000 7.283237 7.794645 7.105634 2.741689 2.789567 2.765285 5.165096 2.834980 4.308780 1.449373 5.028617 1.453497 2.478318 3.800853 2.444779 3.762193 5.119421 0.000000 1.798512 1.809445 1.809448 7.845417 7.904898 9.333442 4.000798 6.742832 2.488477 5.271229 2.467860 7.020886 4.599019 3.444140 4.694788 3.624986 1.571110 6.601388 0.000000 8.211889 9.082732 8.085398 1.797467 1.810453 1.808611 6.690150 4.241727 5.297238 2.483281 6.400908 2.460433 3.481105 4.632349 3.555758 4.651865 6.339537 1.563702 7.726731 0.000000 5.033158 3.633658 4.476335 7.239585 7.139304 7.677230 1.224831 3.811540 3.457169 4.324668 1.354106 4.923944 3.784185 3.914228 3.855806 4.044703 2.467293 5.039634 3.561552 6.549705 0.000000 8.172101 7.771484 7.497389 5.132326 4.519431 4.005660 4.564242 1.225745 5.315891 3.241022 4.810681 1.351991 3.379521 4.829433 3.861565 5.184838 5.540415 2.455495 7.029712 3.695854 4.327393 0.000000 6.350765 6.792621 5.258134 4.405852 2.863908 4.799716 5.366375 4.269448 3.421990 2.103130 4.070264 2.721915 1.091072 2.139332 3.381519 3.822345 4.285634 2.701778 5.416059 3.329364 4.669470 3.581554 0.000000 5.728329 5.582341 4.747317 5.105197 4.288934 5.390052 3.668107 3.136651 2.860888 2.125874 2.613793 2.648541 1.097593 2.167887 2.778997 3.357155 3.188538 2.811345 4.522426 4.089267 2.950663 2.825625 1.768237 0.000000 5.759432 6.729746 6.624695 3.066922 4.739725 4.699710 4.422258 3.894062 3.415211 2.098574 4.706154 3.867093 3.375973 3.837300 1.091953 2.145461 4.180309 2.613367 5.580223 3.437327 4.758290 4.292724 4.183870 3.767391 0.000000 5.244935 5.471800 5.667547 4.467650 5.261671 5.390199 2.736460 2.875416 2.793195 2.135147 3.174922 3.486586 2.761372 3.295088 1.099537 2.163797 3.033361 2.805688 4.579092 4.185804 3.014417 3.454435 3.770802 2.646527 1.774460 0.000000 4.474807 5.789206 3.928951 4.712885 4.184946 6.319074 5.556645 5.804809 2.072954 2.757667 3.942040 4.734397 2.153413 1.094606 3.287054 2.681538 3.359976 4.068094 4.070018 4.543136 4.987564 5.509086 2.409471 3.058976 4.070877 3.983576 0.000000 4.322806 4.755352 2.789772 6.031822 5.110969 7.095624 4.806577 5.541669 2.114081 3.399217 2.758196 4.823869 2.154417 1.089399 3.846649 3.363867 2.681318 4.615024 3.263890 5.467499 3.939287 5.255229 2.481893 2.450500 4.868307 4.095858 1.754033 0.000000 3.375569 4.742410 4.917128 5.077261 6.320661 7.024359 3.865983 5.351390 2.103202 3.399569 3.729225 5.593594 3.871729 3.357783 2.157530 1.091040 2.580561 4.580176 3.569202 5.514231 4.171304 5.838177 4.869246 4.188490 2.486160 2.476346 3.668287 4.193721 0.000000 4.014948 5.814059 5.045181 3.940551 5.022230 6.215314 5.097406 5.656554 2.082218 2.710404 4.392506 5.162341 3.249645 2.672230 2.152299 1.095087 3.330945 3.991650 4.253552 4.521496 5.092073 5.801246 3.991227 3.995449 2.447465 3.063711 2.476293 3.674258 1.765150 0.000000 2.864406 2.829115 3.710282 6.639927 7.199850 8.012531 2.389823 5.156479 2.066340 4.133413 2.041897 5.830098 3.947665 3.352016 3.148141 2.450022 1.089815 5.296449 2.117275 6.568621 2.500578 5.702884 4.994081 3.765976 3.917826 2.780573 4.131022 3.704628 2.139662 3.431522 0.000000 7.508057 7.966893 7.651900 2.855383 3.709924 2.855003 4.990954 2.545193 4.695319 2.078743 5.324720 2.054181 3.289646 4.497619 2.415168 3.900177 5.371328 1.091472 6.907945 2.121788 5.120681 2.589121 3.711368 3.457983 2.236042 2.593167 4.826811 5.367929 4.505276 4.219853 5.326510 0.000000 4.492919 3.420538 2.891164 7.312464 6.635988 7.931703 3.158394 4.895525 2.874120 4.287357 1.011255 5.134545 3.178833 2.838825 4.276136 4.066214 2.141805 5.269118 2.800085 6.564020 2.027937 4.935275 3.822913 2.556438 5.352470 3.889005 3.877965 2.359407 4.507919 4.877325 2.961650 5.733701 0.000000 8.468136 8.532021 7.539527 4.395767 2.782399 3.144891 5.982647 3.153786 5.431476 3.002688 5.528554 1.011790 2.985811 4.486045 4.248259 5.388117 6.063198 2.145790 7.441803 2.658158 5.514173 2.025482 2.567657 2.963717 4.683210 4.345197 4.839892 4.889942 6.297448 5.674272 6.484536 2.940979 5.413908 0.000000 5.974557 4.308294 4.977126 7.768648 7.337952 7.829775 2.038226 3.760193 4.304317 4.820844 2.044899 4.911423 4.125836 4.465157 4.611771 4.967804 3.402407 5.335437 4.371918 6.848674 1.100040 4.142369 4.834429 3.119602 5.519126 3.761521 5.557807 4.327342 5.205019 5.976004 3.580629 5.480940 2.241426 5.392760 0.000000 8.889724 8.248023 7.902087 6.041124 5.001268 4.573380 5.146952 2.041407 6.069298 4.156154 5.273736 2.044385 4.014634 5.449253 4.879245 6.118908 6.196548 3.395890 7.603992 4.459705 4.758539 1.100564 4.021696 3.346324 5.375230 4.440915 6.155376 5.693830 6.797710 6.742766 6.448669 3.641570 5.231696 2.242233 4.321808 0.000000 C10H14Cl6N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3601465 0.0900815 0.0827317 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= 622 622 622 622 622 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 3014.8859049649 36 36 36 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 -0.0609491535 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 3018.6691387968 36 36 36 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 -0.0612358499 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 3016.6207040682 36 36 36 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 -0.0611971013 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 3015.9463848299 36 36 36 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 -0.0611138345 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 3017.1245928397 36 36 36 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 -0.0611562414 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 3017.6680920152 36 36 36 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 -0.0611723585 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 3017.3726248862 36 36 36 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 -0.0611289159 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 3017.3792272656 36 36 36 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 -0.0611557162 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 3016.7070558152 36 36 36 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 -0.0611191527 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 3016.9509198088 36 36 36 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 -0.0611438752 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 3017.0888599544 36 36 36 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 -0.0611425645 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 3016.6999022413 36 36 36 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 -0.0611179680 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 3016.9355397167 36 36 36 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 -0.0611384722 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 3016.8696726138 36 36 36 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 -0.0611308905 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 616 RedAO= T EigKep= 2.44D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 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= 622 622 622 622 622 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.13975179740 -3519.50194943409 0.637802363311 -3520.53478214974 -1.032832715651 -3520.54589040187 -0.011108252130 -3520.56035229312 -0.014461891249 -3520.56080689714 -0.000454604023 -3520.56087302642 -0.000066129278 -3520.56087585707 -0.000002830651 -3520.56087639969 -0.000000542624 -3520.56087642650 -0.000000026804 -3520.56087643229 -0.000000005790 -3520.56087643262 -0.000000000331 -3520.56087643278 -0.000000000159 -3520.56087643289 -0.000000000116 -3520.56087643275 0.000000000141 -3520.56087643269 0.000000000067 -3520.56087643 16 3.511768721753e+03 -1.443786997864e+04 4.353334677412e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774042520 LenY= 3773634838 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. -1.00022374e+00 -5.78492774e-01 2.66555608e+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 35 36 17 17 17 17 17 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002239393 0.010163030 0.013574520 0.012721484 -0.012141444 0.000661441 0.000687198 0.009285384 -0.014857741 0.001408630 0.007688160 0.014909552 -0.000012933 0.011599396 -0.013305434 -0.014720194 -0.009780533 0.000231992 -0.000869576 -0.007401736 0.014565701 0.008667442 -0.007715831 0.011369818 0.001002359 0.003342830 0.000006909 -0.000127133 0.002136519 -0.000493692 -0.001637530 -0.001908504 -0.005476723 -0.000243442 -0.001324685 -0.004578421 0.001968166 0.000099975 -0.008918938 -0.000937565 0.005552965 -0.007606456 0.001431784 -0.004398501 0.008596101 -0.000579982 0.001419100 0.008812540 0.001081167 -0.001220086 0.007028989 -0.001902993 -0.002140862 0.006813751 -0.003663720 -0.001815445 0.000396104 0.002661842 -0.002458951 -0.000109988 -0.000237922 0.001799957 -0.013017979 -0.006954034 0.001914395 -0.011814977 -0.001456326 0.000135615 0.000178693 -0.000136879 -0.001560682 0.001366767 -0.000994398 0.000391366 0.000267023 0.000863094 -0.000549562 -0.001830623 -0.000729379 0.000817925 0.000932601 0.000665403 -0.000465832 0.000192093 0.000725234 -0.000752815 0.000316872 -0.000515088 0.001288020 -0.000641172 -0.000338213 0.000017783 -0.001349473 0.000501888 0.000087350 -0.001072051 -0.000050907 0.000664069 -0.001452273 -0.000791131 0.000716003 -0.001390501 -0.000219417 -0.001929681 -0.000822017 0.000493679 -0.001554693 -0.001483006 0.014909552 0.005536810 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -3520.56660981813 -3520.56661198202 -0.000002163899 -3520.56661198544 -0.000000003419 -3520.56661201148 -0.000000026042 -3520.56661201322 -0.000000001739 -3520.56661201343 -0.000000000206 -3520.56661201358 -0.000000000154 -3520.56661201381 -0.000000000230 -3520.56661201390 -0.000000000085 -3520.56661201 9 3.510966629923e+03 -1.436637253121e+04 4.318034359712e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774042520 LenY= 3773634838 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) PT129597.500S Wed Nov 17 15:00:44 2021 -8.75170963e-01 -6.10836040e-01 2.73601722e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -3520.566612 4.874E-9 1.621E-5 -8.6454164,-12.0042668,20.6496832,2.876903,1.1844045,9.4272319 C01 [X(C10H14Cl6N4O2)] -0.9451957 1.2034856 -2.5066038 -0.000001082 0.000016991 -0.000017702 -0.000003917 0.000008468 0.000007746 0.000001216 -0.000006656 -0.000027096 -0.000006080 0.000022021 -0.000021866 0.000003963 -0.000008168 -0.000026165 -0.000003689 0.000005011 -0.000000815 -0.000006563 0.000008332 0.000021025 -0.000005893 0.000000975 0.000024939 0.000020421 -0.000015046 -0.000009898 -0.000023958 -0.000019927 -0.000006514 -0.000013714 -0.000014146 0.000012130 -0.000010816 -0.000046794 0.000019814 0.000011992 -0.000011413 -0.000022658 -0.000007579 -0.000004005 -0.000021399 0.000000875 0.000000383 0.000014489 -0.000010247 0.000028999 0.000003279 0.000011374 0.000040980 -0.000016021 0.000010219 0.000057901 -0.000005025 -0.000006441 -0.000021622 0.000009704 0.000001944 -0.000013255 -0.000000453 0.000014740 -0.000007204 0.000026838 0.000016853 0.000002981 0.000024094 0.000002343 -0.000016053 -0.000009173 -0.000001735 -0.000011428 0.000003695 -0.000003428 0.000026823 -0.000005440 -0.000003739 0.000019282 0.000005971 -0.000003437 -0.000003669 -0.000027474 0.000001745 -0.000015221 -0.000014499 -0.000001921 0.000026162 -0.000006936 0.000000665 0.000016761 -0.000023797 0.000001927 0.000009502 0.000011297 -0.000001709 -0.000004157 0.000010897 0.000007213 -0.000017943 0.000009781 0.000011020 -0.000012037 0.000000909 -0.000001532 -0.000016127 0.000029919 -0.000001034 -0.000026697 0.000026401 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS28 PAULAPLA Optimization triforine_RS CONF6 octanol EM64L-G16RevC.01 102 C1[X(C10H14Cl6N4O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triforine_RS CONF6 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/octanol/CONF6/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 21 22 19 19 19 20 20 20 21 22 14 16 17 13 15 18 17 21 33 18 22 34 14 23 24 27 28 16 25 26 29 30 19 31 20 32 35 36 1.7985 1.8094 1.8094 1.7975 1.8105 1.8086 1.2248 1.2257 1.4681 1.4688 1.4402 1.4681 1.4742 1.4494 1.4537 1.3541 1.0113 1.4535 1.352 1.0118 1.5333 1.0911 1.0976 1.0946 1.0894 1.5257 1.092 1.0995 1.091 1.0951 1.5711 1.0898 1.5637 1.0915 1.1 1.1006 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 14 14 16 13 13 15 17 17 21 18 18 22 10 10 10 14 14 23 9 9 9 13 13 27 10 10 10 16 16 25 9 9 9 15 15 29 9 9 9 11 11 19 10 10 10 12 12 20 1 1 1 2 2 3 4 4 4 5 5 6 7 7 11 8 8 12 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 16 17 17 15 18 18 21 33 33 22 34 34 14 23 24 23 24 24 13 27 28 27 28 28 16 25 26 25 26 26 15 29 30 29 30 30 11 19 31 19 31 31 12 20 32 20 32 32 2 3 17 3 17 17 5 6 18 6 18 18 11 35 35 12 36 36 110.2927 119.698 115.4402 112.3285 116.3076 113.4848 122.9377 119.5804 117.3044 122.1069 119.9417 117.2099 110.3374 109.6521 111.0834 108.0265 109.872 107.7834 113.795 107.0767 110.6371 108.915 109.2939 106.8592 109.6415 108.8151 111.28 108.9628 109.9566 108.1337 112.3985 109.6141 107.7215 109.9636 109.3154 107.6916 116.6639 111.3826 108.7278 109.2853 105.9055 103.9711 115.587 110.9518 108.9831 109.2133 106.7741 104.6881 108.503 108.986 109.3083 108.7441 109.5103 111.729 108.8958 108.6001 109.1149 108.9006 111.3222 109.957 125.1407 122.404 112.4553 124.8663 122.6009 112.5324 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 15 15 15 18 18 18 13 13 13 18 18 18 13 13 13 15 15 15 21 21 21 33 33 33 17 17 33 33 22 22 22 34 34 34 18 18 34 34 10 10 10 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 9 9 9 11 11 11 31 31 31 10 10 10 12 12 12 32 32 32 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 13 27 28 13 27 28 15 29 30 15 29 30 11 19 31 11 19 31 14 23 24 14 23 24 16 25 26 16 25 26 12 20 32 12 20 32 9 19 31 9 19 31 7 35 7 35 10 20 32 10 20 32 8 36 8 36 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 -52.5504 67.8524 -176.0504 85.0231 -154.5741 -38.4769 54.8475 177.4565 -65.6354 -84.6896 37.9194 154.8275 -27.3682 99.0384 -146.9754 108.1472 -125.4461 -11.4599 -54.3294 -173.1982 67.7726 172.5421 53.6733 -65.3559 56.9237 176.0091 -64.9412 -168.582 -49.4966 69.5531 17.117 -107.916 137.3225 -115.485 119.482 4.7205 -109.1479 123.4111 11.9619 65.8747 -61.5663 -173.0155 -3.3168 176.7101 -178.4456 1.5813 83.3799 -150.6952 -38.0209 -86.4775 39.4474 152.1217 3.3734 -176.8486 173.4936 -6.7284 52.3766 -66.987 176.6038 172.2313 52.8677 -63.5414 -70.4366 170.1997 53.7906 -57.1804 -179.5921 62.3785 -176.1747 61.4136 -56.6158 65.4734 -56.9383 -174.9677 55.0775 173.8212 -65.6346 -174.5628 -55.8191 64.7251 -61.8416 56.9021 177.4463 -56.5554 63.6571 -175.567 174.8962 -64.8914 55.8845 60.8611 -178.9265 -58.1506 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00199 0.00332 0.00441 0.00591 0.00677 0.00750 0.00786 0.00972 0.01023 0.01278 0.01475 0.01637 0.01751 0.01846 0.02050 0.02460 0.03985 0.04353 0.04476 0.04533 0.05271 0.05570 0.05641 0.05741 0.05879 0.05907 0.06317 0.06402 0.06749 0.07347 0.07528 0.07645 0.07751 0.07873 0.08233 0.08262 0.08600 0.08704 0.08768 0.08988 0.09452 0.09942 0.12172 0.12276 0.12499 0.14286 0.14324 0.15641 0.16192 0.16302 0.16331 0.16467 0.16801 0.17022 0.17862 0.18298 0.19303 0.19525 0.20053 0.20400 0.20772 0.22571 0.23218 0.23912 0.24677 0.25475 0.25604 0.26598 0.27448 0.27681 0.27917 0.28368 0.28673 0.29239 0.29588 0.30820 0.31334 0.31790 0.32408 0.32645 0.32702 0.32840 0.33034 0.33353 0.33614 0.33997 0.34198 0.34234 0.34475 0.34836 0.34963 0.35504 0.38002 0.41183 0.42427 0.43573 0.44935 0.45197 0.46249 0.46332 0.78063 0.78322 Angle between quadratic step and forces= 73.15 degrees. 1 2 0.00049891 0.00000025 0.00000020 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.39870 3.41936 3.41936 3.39672 3.42126 3.41778 2.31459 2.31632 2.77424 2.77555 2.72159 2.77431 2.78586 2.73892 2.74713 2.55889 1.91100 2.74671 2.55489 1.91201 2.89746 2.06183 2.07415 2.06851 2.05867 2.88323 2.06349 2.07782 2.06177 2.06941 2.96897 2.05945 2.95497 2.06258 2.07877 2.07976 1.92497 2.08912 2.01481 1.96050 2.02995 1.98068 2.14567 2.08707 2.04735 2.13117 2.09338 2.04570 1.92575 1.91379 1.93877 1.88542 1.91763 1.88118 1.98610 1.86884 1.93098 1.90092 1.90754 1.86504 1.91361 1.89918 1.94220 1.90176 1.91911 1.88729 1.96172 1.91313 1.88009 1.91923 1.90791 1.87957 2.03617 1.94399 1.89766 1.90739 1.84840 1.81464 2.01737 1.93647 1.90211 1.90613 1.86356 1.82715 1.89374 1.90216 1.90779 1.89794 1.91132 1.95004 1.90059 1.89543 1.90441 1.90067 1.94294 1.91911 2.18412 2.13635 1.96271 2.17933 2.13979 1.96406 -0.91718 1.18425 -3.07266 1.48393 -2.69783 -0.67155 0.95727 3.09720 -1.14555 -1.47811 0.66182 2.70225 -0.47767 1.72855 -2.56520 1.88753 -2.18945 -0.20001 -0.94823 -3.02288 1.18286 3.01143 0.93678 -1.14068 0.99351 3.07194 -1.13344 -2.94231 -0.86388 1.21393 0.29875 -1.88349 2.39673 -2.01559 2.08535 0.08239 -1.90499 2.15393 0.20877 1.14973 -1.07453 -3.01969 -0.05789 3.08417 -3.11446 0.02760 1.45525 -2.63013 -0.66359 -1.50932 0.68849 2.65502 0.05888 -3.08659 3.02803 -0.11743 0.91414 -1.16914 3.08232 3.00600 0.92272 -1.10901 -1.22935 2.97055 0.93882 -0.99799 -3.13447 1.08871 -3.07483 1.07187 -0.98813 1.14273 -0.99376 -3.05376 0.96128 3.03375 -1.14554 -3.04670 -0.97423 1.12967 -1.07934 0.99313 3.09702 -0.98708 1.11103 -3.06422 3.05251 -1.13257 0.97537 1.06223 -3.12286 -1.01492 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00008 0.00016 -0.00000 0.00006 -0.00003 -0.00001 -0.00002 0.00001 0.00003 -0.00009 0.00004 0.00004 -0.00011 0.00004 -0.00002 -0.00001 0.00006 0.00000 0.00002 -0.00003 -0.00001 -0.00000 0.00001 -0.00001 0.00004 -0.00001 -0.00003 -0.00000 -0.00002 -0.00007 0.00003 -0.00003 0.00004 0.00001 0.00001 0.00004 0.00001 0.00016 -0.00002 0.00006 0.00007 0.00006 -0.00001 0.00000 -0.00004 -0.00014 -0.00006 -0.00003 -0.00001 0.00001 -0.00003 0.00003 0.00003 -0.00002 0.00004 -0.00002 -0.00003 -0.00000 0.00003 -0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00007 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00006 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00010 0.00003 0.00000 -0.00014 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00007 -0.00002 -0.00003 -0.00001 0.00003 -0.00001 -0.00005 0.00007 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00034 0.00032 0.00037 -0.00009 -0.00011 -0.00010 -0.00035 -0.00036 -0.00035 -0.00019 -0.00017 -0.00016 0.00011 0.00013 0.00014 -0.00012 -0.00006 -0.00010 -0.00028 -0.00021 -0.00025 0.00003 0.00001 0.00006 0.00017 0.00016 0.00020 0.00028 0.00020 0.00012 0.00017 0.00009 0.00001 0.00085 0.00080 0.00082 0.00150 0.00144 0.00147 0.00050 0.00035 -0.00013 -0.00028 -0.00036 -0.00023 -0.00029 0.00133 0.00147 0.00140 0.00085 0.00065 -0.00080 -0.00100 0.00009 0.00007 0.00005 0.00004 0.00002 0.00000 0.00008 0.00005 0.00004 0.00009 0.00011 0.00008 0.00013 0.00014 0.00011 0.00004 0.00005 0.00002 -0.00005 0.00001 0.00002 -0.00003 0.00002 0.00003 -0.00005 0.00000 0.00001 0.00004 -0.00001 -0.00001 -0.00003 -0.00008 -0.00007 0.00013 0.00008 0.00009 -0.00002 -0.00008 0.00016 -0.00000 0.00006 -0.00003 -0.00001 -0.00002 0.00001 0.00003 -0.00009 0.00004 0.00004 -0.00011 0.00004 -0.00002 -0.00001 0.00006 0.00000 0.00002 -0.00003 -0.00001 -0.00000 0.00001 -0.00001 0.00004 -0.00001 -0.00003 -0.00000 -0.00002 -0.00007 0.00003 -0.00003 0.00004 0.00001 0.00001 0.00004 0.00001 0.00016 -0.00002 0.00006 0.00007 0.00006 -0.00001 0.00000 -0.00004 -0.00014 -0.00006 -0.00003 -0.00001 0.00001 -0.00003 0.00003 0.00003 -0.00002 0.00004 -0.00002 -0.00003 -0.00000 0.00003 -0.00001 -0.00003 -0.00004 0.00000 0.00000 0.00007 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00006 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00010 0.00003 0.00000 -0.00014 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00007 -0.00002 -0.00003 -0.00001 0.00003 -0.00001 -0.00005 0.00007 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00034 0.00032 0.00037 -0.00009 -0.00011 -0.00010 -0.00035 -0.00036 -0.00035 -0.00019 -0.00017 -0.00016 0.00011 0.00013 0.00014 -0.00012 -0.00006 -0.00010 -0.00028 -0.00021 -0.00025 0.00003 0.00001 0.00006 0.00017 0.00016 0.00020 0.00028 0.00020 0.00012 0.00017 0.00009 0.00001 0.00085 0.00080 0.00082 0.00150 0.00144 0.00147 0.00050 0.00035 -0.00013 -0.00028 -0.00036 -0.00023 -0.00029 0.00133 0.00147 0.00140 0.00085 0.00065 -0.00080 -0.00100 0.00009 0.00007 0.00005 0.00004 0.00002 0.00000 0.00008 0.00005 0.00004 0.00009 0.00011 0.00008 0.00013 0.00014 0.00011 0.00004 0.00005 0.00002 -0.00005 0.00001 0.00002 -0.00003 0.00002 0.00003 -0.00005 0.00000 0.00001 0.00004 -0.00001 -0.00001 -0.00003 -0.00008 -0.00007 0.00013 0.00008 0.00009 3.39868 3.41928 3.41953 3.39672 3.42132 3.41775 2.31459 2.31631 2.77425 2.77557 2.72150 2.77435 2.78589 2.73881 2.74717 2.55887 1.91099 2.74677 2.55490 1.91202 2.89743 2.06182 2.07415 2.06852 2.05866 2.88326 2.06348 2.07779 2.06176 2.06940 2.96890 2.05949 2.95494 2.06262 2.07878 2.07978 1.92501 2.08914 2.01498 1.96049 2.03001 1.98076 2.14572 2.08706 2.04735 2.13112 2.09323 2.04564 1.92572 1.91378 1.93878 1.88538 1.91766 1.88121 1.98608 1.86888 1.93096 1.90090 1.90754 1.86507 1.91360 1.89915 1.94216 1.90176 1.91911 1.88736 1.96174 1.91311 1.88007 1.91922 1.90792 1.87960 2.03616 1.94405 1.89764 1.90737 1.84839 1.81462 2.01737 1.93658 1.90215 1.90613 1.86342 1.82716 1.89375 1.90213 1.90778 1.89792 1.91139 1.95002 1.90056 1.89542 1.90445 1.90067 1.94289 1.91918 2.18414 2.13633 1.96272 2.17934 2.13977 1.96407 -0.91717 1.18424 -3.07263 1.48427 -2.69750 -0.67118 0.95717 3.09709 -1.14565 -1.47846 0.66146 2.70190 -0.47786 1.72838 -2.56537 1.88763 -2.18932 -0.19988 -0.94835 -3.02294 1.18276 3.01115 0.93656 -1.14093 0.99354 3.07195 -1.13338 -2.94214 -0.86372 1.21413 0.29903 -1.88329 2.39685 -2.01542 2.08544 0.08240 -1.90414 2.15473 0.20960 1.15123 -1.07309 -3.01822 -0.05739 3.08452 -3.11459 0.02732 1.45490 -2.63035 -0.66388 -1.50798 0.68995 2.65642 0.05973 -3.08594 3.02723 -0.11844 0.91424 -1.16908 3.08237 3.00605 0.92273 -1.10900 -1.22927 2.97060 0.93886 -0.99790 -3.13437 1.08879 -3.07470 1.07201 -0.98802 1.14276 -0.99371 -3.05374 0.96124 3.03376 -1.14552 -3.04672 -0.97420 1.12970 -1.07939 0.99313 3.09703 -0.98704 1.11102 -3.06423 3.05248 -1.13264 0.97530 1.06236 -3.12277 -1.01483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.003068 0.000499 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.147981e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 3016.8696726138 36 36 36 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 -0.0611308905 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.928187 0.000000 2.937047 2.941496 0.000000 7.932618 9.294369 8.383683 0.000000 8.449037 9.398425 7.855744 2.935367 0.000000 9.894615 10.559209 9.737722 2.928445 2.944512 0.000000 5.168157 3.927657 5.268405 7.191780 7.554235 7.727119 0.000000 7.827218 7.314552 7.487764 5.364463 5.354915 4.588826 3.751600 0.000000 3.051905 4.067932 3.227247 5.372290 5.560842 6.963352 3.813969 5.180940 0.000000 5.880751 6.601048 5.782436 3.051985 3.187417 4.073876 4.538575 3.424534 2.896415 0.000000 4.049901 3.035464 3.184829 6.991340 6.727712 7.764669 2.289780 4.542659 2.463038 4.011791 0.000000 7.997624 8.047199 7.354591 4.041307 3.171039 3.037857 5.230416 2.285836 4.984129 2.456215 5.071822 0.000000 5.529351 5.937912 4.751034 4.320609 3.526630 5.019960 4.382318 3.764577 2.514452 1.468101 3.206588 2.755637 0.000000 4.225184 5.027430 3.463413 5.034666 4.499646 6.323914 4.556901 5.039104 1.468062 2.463917 2.884995 4.281229 1.533270 0.000000 5.112932 5.883893 5.644534 3.585049 4.563326 4.984342 3.725354 3.549832 2.488558 1.474212 3.677974 3.488865 2.443997 2.863411 0.000000 3.712594 5.028359 4.638315 4.378749 5.301065 6.264068 4.003357 4.903954 1.468756 2.452199 3.455094 4.774777 2.873186 2.409995 1.525737 0.000000 2.751664 2.764301 2.801326 6.559060 6.708387 7.873036 2.858604 5.217835 1.440202 3.856932 1.453718 5.551330 3.327144 2.514829 3.234844 2.459424 0.000000 7.283237 7.794645 7.105634 2.741689 2.789567 2.765285 5.165096 2.834980 4.308780 1.449373 5.028617 1.453497 2.478318 3.800853 2.444779 3.762193 5.119421 0.000000 1.798512 1.809445 1.809448 7.845417 7.904898 9.333442 4.000798 6.742832 2.488477 5.271229 2.467860 7.020886 4.599019 3.444140 4.694788 3.624986 1.571110 6.601388 0.000000 8.211889 9.082732 8.085398 1.797467 1.810453 1.808611 6.690150 4.241727 5.297238 2.483281 6.400908 2.460433 3.481105 4.632349 3.555758 4.651865 6.339537 1.563702 7.726731 0.000000 5.033158 3.633658 4.476335 7.239585 7.139304 7.677230 1.224831 3.811540 3.457169 4.324668 1.354106 4.923944 3.784185 3.914228 3.855806 4.044703 2.467293 5.039634 3.561552 6.549705 0.000000 8.172101 7.771484 7.497389 5.132326 4.519431 4.005660 4.564242 1.225745 5.315891 3.241022 4.810681 1.351991 3.379521 4.829433 3.861565 5.184838 5.540415 2.455495 7.029712 3.695854 4.327393 0.000000 6.350765 6.792621 5.258134 4.405852 2.863908 4.799716 5.366375 4.269448 3.421990 2.103130 4.070264 2.721915 1.091072 2.139332 3.381519 3.822345 4.285634 2.701778 5.416059 3.329364 4.669470 3.581554 0.000000 5.728329 5.582341 4.747317 5.105197 4.288934 5.390052 3.668107 3.136651 2.860888 2.125874 2.613793 2.648541 1.097593 2.167887 2.778997 3.357155 3.188538 2.811345 4.522426 4.089267 2.950663 2.825625 1.768237 0.000000 5.759432 6.729746 6.624695 3.066922 4.739725 4.699710 4.422258 3.894062 3.415211 2.098574 4.706154 3.867093 3.375973 3.837300 1.091953 2.145461 4.180309 2.613367 5.580223 3.437327 4.758290 4.292724 4.183870 3.767391 0.000000 5.244935 5.471800 5.667547 4.467650 5.261671 5.390199 2.736460 2.875416 2.793195 2.135147 3.174922 3.486586 2.761372 3.295088 1.099537 2.163797 3.033361 2.805688 4.579092 4.185804 3.014417 3.454435 3.770802 2.646527 1.774460 0.000000 4.474807 5.789206 3.928951 4.712885 4.184946 6.319074 5.556645 5.804809 2.072954 2.757667 3.942040 4.734397 2.153413 1.094606 3.287054 2.681538 3.359976 4.068094 4.070018 4.543136 4.987564 5.509086 2.409471 3.058976 4.070877 3.983576 0.000000 4.322806 4.755352 2.789772 6.031822 5.110969 7.095624 4.806577 5.541669 2.114081 3.399217 2.758196 4.823869 2.154417 1.089399 3.846649 3.363867 2.681318 4.615024 3.263890 5.467499 3.939287 5.255229 2.481893 2.450500 4.868307 4.095858 1.754033 0.000000 3.375569 4.742410 4.917128 5.077261 6.320661 7.024359 3.865983 5.351390 2.103202 3.399569 3.729225 5.593594 3.871729 3.357783 2.157530 1.091040 2.580561 4.580176 3.569202 5.514231 4.171304 5.838177 4.869246 4.188490 2.486160 2.476346 3.668287 4.193721 0.000000 4.014948 5.814059 5.045181 3.940551 5.022230 6.215314 5.097406 5.656554 2.082218 2.710404 4.392506 5.162341 3.249645 2.672230 2.152299 1.095087 3.330945 3.991650 4.253552 4.521496 5.092073 5.801246 3.991227 3.995449 2.447465 3.063711 2.476293 3.674258 1.765150 0.000000 2.864406 2.829115 3.710282 6.639927 7.199850 8.012531 2.389823 5.156479 2.066340 4.133413 2.041897 5.830098 3.947665 3.352016 3.148141 2.450022 1.089815 5.296449 2.117275 6.568621 2.500578 5.702884 4.994081 3.765976 3.917826 2.780573 4.131022 3.704628 2.139662 3.431522 0.000000 7.508057 7.966893 7.651900 2.855383 3.709924 2.855003 4.990954 2.545193 4.695319 2.078743 5.324720 2.054181 3.289646 4.497619 2.415168 3.900177 5.371328 1.091472 6.907945 2.121788 5.120681 2.589121 3.711368 3.457983 2.236042 2.593167 4.826811 5.367929 4.505276 4.219853 5.326510 0.000000 4.492919 3.420538 2.891164 7.312464 6.635988 7.931703 3.158394 4.895525 2.874120 4.287357 1.011255 5.134545 3.178833 2.838825 4.276136 4.066214 2.141805 5.269118 2.800085 6.564020 2.027937 4.935275 3.822913 2.556438 5.352470 3.889005 3.877965 2.359407 4.507919 4.877325 2.961650 5.733701 0.000000 8.468136 8.532021 7.539527 4.395767 2.782399 3.144891 5.982647 3.153786 5.431476 3.002688 5.528554 1.011790 2.985811 4.486045 4.248259 5.388117 6.063198 2.145790 7.441803 2.658158 5.514173 2.025482 2.567657 2.963717 4.683210 4.345197 4.839892 4.889942 6.297448 5.674272 6.484536 2.940979 5.413908 0.000000 5.974557 4.308294 4.977126 7.768648 7.337952 7.829775 2.038226 3.760193 4.304317 4.820844 2.044899 4.911423 4.125836 4.465157 4.611771 4.967804 3.402407 5.335437 4.371918 6.848674 1.100040 4.142369 4.834429 3.119602 5.519126 3.761521 5.557807 4.327342 5.205019 5.976004 3.580629 5.480940 2.241426 5.392760 0.000000 8.889724 8.248023 7.902087 6.041124 5.001268 4.573380 5.146952 2.041407 6.069298 4.156154 5.273736 2.044385 4.014634 5.449253 4.879245 6.118908 6.196548 3.395890 7.603992 4.459705 4.758539 1.100564 4.021696 3.346324 5.375230 4.440915 6.155376 5.693830 6.797710 6.742766 6.448669 3.641570 5.231696 2.242233 4.321808 0.000000 C10H14Cl6N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3601465 0.0900815 0.0827317 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= 616 RedAO= T EigKep= 2.44D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 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= 622 622 622 622 622 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.56661201330 -3520.56661201368 -0.000000000383 -3520.56661201 2 3.510966629023e+03 -1.436637252595e+04 4.318034355354e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774042520 LenY= 3773634838 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 5.57D-14 1.00D-09 XBig12= 1.94D+02 1.99D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 5.57D-14 1.00D-09 XBig12= 3.40D+01 6.49D-01. 108 vectors produced by pass 2 Test12= 5.57D-14 1.00D-09 XBig12= 4.57D-01 6.41D-02. 108 vectors produced by pass 3 Test12= 5.57D-14 1.00D-09 XBig12= 2.19D-03 5.85D-03. 108 vectors produced by pass 4 Test12= 5.57D-14 1.00D-09 XBig12= 9.93D-06 3.63D-04. 107 vectors produced by pass 5 Test12= 5.57D-14 1.00D-09 XBig12= 2.75D-08 1.27D-05. 55 vectors produced by pass 6 Test12= 5.57D-14 1.00D-09 XBig12= 4.48D-11 4.46D-07. 3 vectors produced by pass 7 Test12= 5.57D-14 1.00D-09 XBig12= 6.51D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 1.14D-14 Solved reduced A of dimension 705 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.823 1.786 308.577 -5.138 -2.977 294.134 317.574 3.262 349.674 -7.675 -10.538 359.743 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT100088.300S Wed Nov 17 16:45:06 2021 -8.75171014e-01 -6.10835924e-01 2.73601744e+00 3.05822578e+02 1.78609823e+00 3.08577119e+02 -5.13783562e+00 -2.97660539e+00 2.94133918e+02 -13.3954 -0.0024 0.0003 0.0009 9.3788 11.0663 26.0265 32.9702 40.5642 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2829 32.1576 40.5265 45.6892 52.2914 65.9768 71.6829 82.8900 115.6543 131.1171 141.2962 173.8330 183.1842 197.4519 203.8385 210.4043 211.4486 230.1839 238.0351 254.2031 280.5783 289.6870 299.5055 308.6874 334.4074 344.6854 361.5424 371.4295 398.1926 406.5936 438.5313 443.3479 486.7333 542.4287 554.5734 577.9034 581.6571 600.3437 619.2754 673.9852 726.4453 733.6442 745.0794 749.0222 780.8306 798.9458 835.9891 857.8050 875.4146 942.5363 996.0299 1004.2266 1016.5584 1032.1241 1039.2324 1042.7050 1049.1696 1068.8771 1075.5989 1087.7496 1146.1353 1155.8388 1180.2821 1200.6972 1213.8581 1219.0010 1258.4552 1304.8996 1341.9438 1344.9103 1346.5606 1372.4008 1388.0231 1392.5438 1405.7183 1413.2183 1416.7567 1421.0942 1426.7068 1436.4324 1488.2566 1497.3512 1502.9404 1511.5269 1524.1290 1539.0300 1697.9588 1703.9783 2990.1140 3001.9396 3013.0968 3019.1644 3033.5910 3040.6102 3076.1546 3088.3932 3094.1416 3106.2492 3110.1235 3124.5108 3589.3156 3597.1012 11.4994 10.5168 15.7122 13.3548 15.5121 9.3493 7.9523 8.8864 11.4521 6.4198 8.9821 7.0056 3.2614 5.0131 6.5272 8.4024 3.4014 7.5187 6.0107 8.2121 12.6125 10.7091 12.8421 8.5413 4.9397 5.9734 2.6995 4.5354 10.6725 7.8978 3.5915 3.7715 2.9397 2.4156 1.3732 3.8156 1.2172 6.3380 5.2012 3.0916 5.9381 5.9219 6.4925 7.7354 8.2188 6.0650 4.8976 1.6805 3.3780 2.7859 4.9645 3.5144 2.8116 2.2033 1.8005 2.2335 4.7241 3.9425 1.9721 2.6050 2.5659 3.5783 2.5574 2.6326 2.1835 2.7239 1.1203 1.2387 1.2225 1.3454 1.2663 1.2507 1.3808 1.2684 1.4136 1.2568 1.2399 1.2591 1.2267 1.3216 1.1278 1.0846 1.1092 1.1126 1.7170 1.5524 6.1387 6.1293 1.0685 1.0688 1.0883 1.0882 1.0671 1.0706 1.0906 1.0904 1.0934 1.0966 1.0872 1.0938 1.0791 1.0787 0.0043 0.0064 0.0152 0.0164 0.0250 0.0240 0.0241 0.0360 0.0903 0.0650 0.1057 0.1247 0.0645 0.1152 0.1598 0.2192 0.0896 0.2347 0.2007 0.3127 0.5850 0.5295 0.6787 0.4795 0.3255 0.4181 0.2079 0.3687 0.9970 0.7693 0.4069 0.4368 0.4103 0.4188 0.2488 0.7508 0.2426 1.3459 1.1752 0.8274 1.8463 1.8779 2.1236 2.5570 2.9524 2.2809 2.0167 0.7286 1.5252 1.4582 2.9018 2.0881 1.7119 1.3829 1.1457 1.4307 3.0638 2.6538 1.3443 1.8160 1.9859 2.8165 2.0991 2.2361 1.8956 2.3848 1.0454 1.2427 1.2971 1.4338 1.3528 1.3879 1.5674 1.4492 1.6458 1.4789 1.4664 1.4982 1.4712 1.6066 1.4718 1.4327 1.4762 1.4976 2.3500 2.1664 10.4275 10.4854 5.6289 5.6746 5.8212 5.8445 5.7858 5.8320 6.0802 6.1279 6.1675 6.2340 6.1961 6.2915 8.1910 8.2236 2.3527 7.6902 1.0112 13.1823 2.5409 5.7165 3.8223 1.4091 2.4327 14.6395 3.6785 5.6832 80.1846 18.7062 12.7336 5.8807 6.6182 12.9827 1.8349 0.7878 1.9704 0.8222 1.7912 2.9836 3.8385 34.4435 4.1645 35.6039 5.9929 17.2781 30.8082 68.9919 7.0166 23.8986 93.6460 16.3797 136.3302 99.4488 146.8876 71.7952 190.9909 200.1841 130.2519 177.3839 121.3945 31.2064 39.5654 3.4276 26.9233 8.7524 36.0020 63.4529 122.6757 11.5602 6.6602 4.9832 40.8323 26.0758 16.8634 34.7225 217.8772 62.1150 55.2570 14.0541 250.7695 23.8634 17.8392 26.3062 34.8417 19.2713 25.3963 4.5154 7.2566 32.2287 52.9199 34.7628 34.2881 8.4095 32.1090 2.7299 50.7181 12.0503 32.7365 13.3836 393.2070 317.1786 292.1536 918.3440 38.7082 67.5286 73.8975 80.0298 39.9638 75.7209 8.2734 38.1351 34.9278 26.8598 18.0814 26.4238 106.9145 96.3530 -0.03 0.08 -0.16 0.01 0.01 0.01 0.08 -0.14 -0.08 0.01 -0.10 0.11 -0.03 0.13 0.08 0.02 0.01 -0.08 -0.17 0.08 0.33 -0.09 -0.01 -0.30 0.02 0.01 0.05 0.01 -0.03 -0.01 0.04 -0.05 0.18 0.03 0.05 -0.13 -0.01 0.00 0.00 -0.01 0.00 0.03 0.04 -0.04 0.00 0.05 -0.02 0.03 0.01 0.02 0.07 0.02 -0.02 -0.05 0.02 -0.00 -0.03 0.01 0.00 0.01 -0.04 -0.01 0.30 -0.03 0.05 -0.25 -0.02 0.02 -0.00 -0.02 0.01 -0.01 0.05 -0.06 -0.01 0.03 -0.03 -0.01 -0.01 0.00 0.03 -0.02 0.00 0.05 0.06 -0.02 0.05 0.07 -0.03 0.04 -0.04 0.11 0.10 0.02 -0.09 -0.08 0.12 -0.12 0.18 0.07 0.11 -0.10 0.02 -0.08 0.38 -0.00 0.11 -0.29 0.08 0.10 -0.04 -0.15 0.18 -0.05 0.07 0.06 -0.03 -0.07 0.00 0.01 -0.13 0.06 0.00 0.04 0.13 -0.08 0.17 -0.01 0.00 0.27 -0.11 0.07 0.00 -0.15 0.06 -0.00 -0.12 0.04 -0.16 -0.08 0.02 0.08 -0.03 0.01 -0.02 -0.16 0.05 -0.01 -0.15 0.05 0.01 -0.17 0.04 -0.01 -0.19 0.06 -0.08 -0.06 0.02 0.04 -0.05 0.01 -0.02 0.06 -0.02 -0.03 0.03 -0.01 -0.03 -0.05 0.01 0.18 -0.07 0.03 -0.03 -0.18 0.04 -0.02 -0.16 0.09 0.01 -0.17 0.04 0.03 -0.18 0.01 -0.00 -0.15 0.04 -0.01 -0.16 0.06 -0.01 -0.23 0.06 -0.02 -0.18 0.11 -0.14 -0.06 0.02 0.09 -0.04 0.01 -0.29 -0.10 0.02 0.00 -0.01 -0.02 -0.13 -0.07 0.00 0.18 -0.06 0.03 0.15 0.14 -0.07 -0.02 0.08 0.33 -0.19 -0.17 -0.00 -0.13 -0.02 0.08 0.10 0.01 0.08 -0.02 0.01 0.20 0.25 0.01 -0.16 -0.02 -0.03 -0.21 0.00 -0.02 -0.13 -0.01 -0.03 -0.09 -0.08 0.00 -0.09 0.06 0.02 -0.07 0.00 -0.07 -0.10 -0.01 -0.08 -0.14 -0.02 0.03 -0.09 -0.00 0.05 -0.14 -0.00 -0.01 -0.06 -0.01 -0.02 -0.04 -0.02 0.01 0.05 -0.01 -0.01 0.08 0.04 0.01 -0.14 0.05 0.01 -0.16 0.01 -0.09 -0.10 0.00 -0.08 -0.07 -0.02 0.07 -0.10 -0.03 0.04 -0.05 -0.01 -0.08 -0.19 -0.01 -0.12 -0.13 -0.00 0.11 -0.13 0.01 0.04 -0.20 0.07 -0.01 -0.06 -0.07 -0.06 -0.05 -0.23 0.00 -0.09 0.12 0.07 -0.04 -0.06 0.02 -0.18 0.12 0.05 -0.17 -0.11 0.01 -0.07 -0.01 -0.04 -0.03 -0.03 -0.04 -0.04 0.11 -0.14 0.10 -0.06 0.06 0.07 -0.07 -0.16 -0.14 0.57 0.18 0.01 0.12 -0.04 0.14 -0.05 0.07 0.01 -0.04 0.08 0.00 0.01 0.04 0.02 -0.14 0.01 -0.01 -0.05 0.09 0.00 -0.06 0.08 0.01 -0.04 0.09 0.01 -0.05 0.08 0.01 -0.03 0.05 0.01 -0.07 0.01 -0.01 -0.04 -0.01 -0.03 -0.02 -0.06 0.00 0.30 0.11 0.02 -0.04 -0.02 0.06 -0.05 0.11 0.01 -0.03 0.09 -0.01 -0.03 0.11 0.00 -0.02 0.09 0.03 -0.07 0.08 0.00 -0.05 0.06 0.01 -0.04 0.08 0.01 -0.06 0.08 0.00 -0.03 0.06 0.01 -0.09 -0.02 -0.02 -0.15 0.00 0.02 -0.25 0.01 -0.05 0.27 0.11 0.02 -0.12 -0.02 0.05 -0.08 -0.07 0.10 -0.06 0.00 -0.17 0.08 0.14 0.05 -0.15 0.10 -0.13 0.14 -0.16 -0.08 -0.04 0.00 0.24 0.36 0.16 0.21 -0.05 -0.05 -0.28 -0.02 -0.02 0.04 -0.02 -0.03 -0.04 -0.03 -0.05 0.13 0.02 0.04 -0.11 -0.05 -0.03 -0.01 -0.05 -0.04 0.02 0.02 -0.01 -0.01 0.01 -0.02 0.02 -0.04 -0.00 0.06 -0.02 -0.02 -0.05 -0.02 0.01 0.01 -0.02 -0.01 0.00 0.16 0.03 0.20 -0.01 0.02 -0.22 -0.08 -0.03 -0.03 -0.06 -0.03 -0.01 0.04 0.02 -0.03 0.03 -0.01 0.02 -0.05 -0.04 -0.00 -0.07 -0.05 0.04 0.03 -0.03 0.03 0.00 -0.02 0.01 -0.06 0.05 0.08 -0.03 -0.06 -0.07 -0.18 -0.14 0.13 0.04 0.11 -0.08 0.12 -0.03 0.25 0.03 0.09 -0.27 -0.09 0.04 -0.06 -0.04 -0.00 0.04 -0.06 -0.06 -0.02 0.04 0.03 -0.05 0.15 -0.04 -0.04 -0.04 -0.10 0.08 -0.18 -0.03 -0.01 0.46 -0.11 0.04 -0.04 0.02 0.10 -0.01 0.08 0.00 -0.02 0.04 0.01 -0.06 0.10 -0.11 -0.03 0.15 0.01 -0.06 0.12 0.10 0.00 -0.06 -0.01 -0.02 -0.08 0.10 -0.05 0.02 0.04 -0.02 0.05 -0.06 -0.05 0.01 0.00 0.03 -0.00 -0.02 -0.06 0.02 -0.01 0.18 0.02 -0.06 -0.06 0.23 0.01 -0.00 0.15 -0.06 0.00 -0.13 0.01 0.03 -0.08 -0.12 -0.09 0.13 0.16 -0.07 0.16 0.09 -0.00 -0.18 0.10 -0.04 -0.08 0.19 -0.09 0.00 0.03 -0.02 -0.01 -0.09 0.10 0.09 0.01 -0.26 0.18 -0.17 0.01 0.05 -0.02 0.11 0.07 -0.12 0.00 -0.06 0.11 0.05 -0.04 -0.03 -0.05 0.11 0.05 -0.08 -0.09 0.08 -0.01 0.06 0.06 -0.02 -0.00 0.00 -0.12 0.11 0.14 0.24 -0.08 0.08 0.01 0.06 -0.17 -0.01 -0.02 -0.13 0.01 -0.00 0.02 0.03 -0.04 -0.04 -0.01 -0.09 -0.12 0.01 -0.07 -0.19 -0.02 0.08 -0.12 0.03 0.14 -0.19 0.03 0.04 -0.06 -0.02 -0.03 -0.06 0.01 0.01 0.01 -0.03 -0.02 0.01 -0.07 0.02 0.12 0.16 -0.07 0.04 0.00 -0.15 -0.13 -0.01 -0.10 -0.06 -0.02 0.11 -0.13 -0.06 0.10 -0.06 0.04 -0.08 -0.27 -0.00 -0.11 -0.17 0.03 0.25 -0.17 0.08 0.12 -0.30 0.09 0.10 -0.03 -0.07 -0.03 -0.05 0.00 -0.08 0.01 -0.01 -0.04 -0.05 -0.08 -0.05 0.19 0.19 -0.10 0.06 0.02 -0.05 0.04 -0.18 0.05 -0.04 -0.04 0.02 0.01 0.21 0.02 0.04 0.15 0.07 0.03 0.03 -0.09 -0.02 0.01 -0.06 0.05 -0.07 0.14 0.00 -0.06 -0.15 -0.06 0.03 0.13 -0.05 -0.16 -0.14 0.02 0.03 0.09 0.01 0.00 -0.03 -0.02 -0.08 -0.14 -0.07 0.05 0.14 -0.03 -0.07 -0.00 -0.08 -0.09 -0.11 -0.01 0.03 0.10 -0.01 -0.07 -0.04 -0.00 0.09 0.04 0.01 -0.11 -0.12 0.05 -0.00 0.10 0.02 -0.03 -0.06 -0.05 0.07 -0.06 0.09 0.03 0.27 -0.05 0.16 0.11 0.04 -0.18 -0.11 -0.14 -0.06 -0.26 -0.06 -0.05 -0.04 -0.07 -0.20 0.05 -0.12 -0.08 -0.07 -0.00 -0.00 0.11 0.00 -0.26 -0.19 0.02 0.10 0.06 0.03 -0.20 -0.16 0.07 0.03 0.07 0.05 0.28 -0.02 0.03 -0.02 0.08 -0.02 0.21 -0.05 0.00 -0.13 -0.01 -0.01 -0.01 0.06 -0.00 -0.17 -0.08 0.03 -0.01 -0.18 0.03 0.07 0.06 0.12 -0.02 -0.04 0.01 -0.07 0.10 -0.05 0.10 -0.12 0.04 -0.18 0.06 -0.09 -0.05 0.15 -0.07 -0.08 0.08 -0.01 -0.03 0.09 -0.02 -0.04 0.05 -0.01 0.06 -0.11 0.02 -0.11 0.05 -0.08 0.11 -0.06 0.01 -0.10 0.01 -0.03 0.08 -0.13 0.03 -0.12 0.05 0.02 -0.04 0.22 -0.04 -0.01 0.14 -0.14 0.01 0.10 -0.05 -0.00 0.08 -0.01 -0.15 0.10 0.03 -0.09 0.08 -0.00 -0.03 0.04 0.00 -0.09 0.06 -0.03 0.07 -0.10 0.03 -0.12 0.02 -0.09 0.18 -0.10 0.04 -0.34 0.06 -0.14 0.14 -0.10 0.01 -0.26 0.03 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.09 0.02 -0.01 -0.11 -0.07 -0.00 0.16 0.10 -0.02 0.03 0.03 -0.01 0.02 0.09 0.07 -0.10 0.18 0.18 0.01 -0.04 0.03 0.01 -0.06 -0.06 -0.00 -0.01 -0.01 0.02 -0.08 -0.04 0.02 0.08 -0.09 -0.00 0.06 0.03 0.00 -0.22 -0.09 0.04 -0.19 0.04 -0.02 -0.00 -0.03 0.03 -0.01 -0.10 -0.02 0.00 -0.02 0.02 0.00 -0.07 0.05 0.03 0.05 -0.08 -0.02 0.12 0.02 0.19 -0.05 0.04 0.08 -0.21 0.01 -0.36 -0.06 -0.03 -0.21 -0.23 -0.02 0.07 0.10 -0.02 0.12 0.03 0.05 -0.27 0.03 0.07 -0.20 0.15 -0.05 -0.01 -0.03 0.05 0.02 -0.09 0.07 -0.02 -0.01 0.04 -0.19 -0.05 0.12 0.00 0.09 -0.13 -0.15 0.22 0.24 -0.06 0.02 -0.00 -0.01 -0.03 -0.21 0.04 -0.05 0.10 0.08 -0.01 -0.09 -0.05 0.01 -0.03 -0.02 0.00 -0.06 0.22 0.14 0.01 -0.10 -0.08 -0.01 -0.04 -0.04 -0.02 0.02 0.09 0.07 -0.06 -0.09 -0.01 0.04 0.06 0.05 0.10 0.02 0.03 0.06 0.01 -0.09 -0.11 0.03 -0.09 -0.12 0.03 -0.01 -0.05 -0.15 -0.02 0.02 0.09 0.00 -0.03 -0.10 -0.01 0.01 0.05 0.12 0.04 0.09 0.00 0.02 -0.04 0.10 0.16 0.08 0.08 0.10 -0.07 -0.14 -0.17 0.08 -0.07 -0.12 -0.08 0.00 0.08 0.08 0.06 0.09 -0.02 -0.15 -0.19 -0.02 -0.10 -0.12 0.13 -0.06 -0.06 -0.16 -0.01 0.02 0.09 0.27 -0.11 -0.10 -0.03 0.10 0.07 0.32 -0.05 0.23 0.02 0.10 -0.10 0.02 -0.03 0.01 -0.10 0.03 -0.03 -0.06 -0.03 -0.01 -0.06 -0.13 0.07 0.00 -0.14 -0.03 0.19 0.17 -0.01 -0.04 -0.03 0.01 0.07 -0.05 0.05 -0.02 -0.01 0.01 0.07 0.10 -0.01 0.02 -0.01 -0.00 -0.08 -0.01 -0.04 0.03 0.10 0.01 -0.01 0.06 0.02 0.08 0.17 0.02 -0.01 0.07 -0.01 -0.01 -0.02 -0.00 0.03 -0.03 -0.01 -0.03 -0.02 -0.01 0.06 -0.06 0.01 0.06 -0.00 0.00 -0.18 0.01 -0.06 -0.01 0.12 -0.01 0.04 0.10 0.01 0.08 0.29 -0.01 0.16 0.15 0.11 -0.06 0.07 0.04 0.01 0.04 0.01 0.02 0.03 0.01 -0.10 0.11 -0.03 -0.02 -0.02 -0.00 -0.01 -0.08 -0.03 0.15 0.01 -0.00 -0.40 0.07 -0.14 0.19 0.03 0.00 -0.48 0.09 -0.17 0.03 0.02 -0.04 0.12 -0.07 -0.00 -0.03 0.05 -0.02 -0.00 0.00 0.01 -0.02 -0.01 0.00 -0.00 -0.00 0.02 0.06 0.05 0.01 0.07 0.07 0.05 0.03 -0.04 0.02 0.01 -0.00 0.02 -0.07 -0.02 -0.01 -0.05 0.04 -0.06 -0.01 -0.06 0.04 0.01 -0.05 0.01 0.04 -0.00 0.04 0.01 -0.03 0.03 0.01 0.00 -0.01 0.01 0.00 -0.01 0.03 0.01 -0.02 0.00 -0.00 0.00 -0.19 -0.04 0.01 -0.15 0.08 -0.06 -0.02 -0.11 0.02 -0.04 -0.05 0.11 0.04 0.03 0.03 0.06 -0.01 0.06 0.01 -0.05 -0.02 0.00 -0.08 0.03 -0.00 -0.06 0.02 -0.01 -0.02 0.05 -0.01 0.00 -0.01 0.03 -0.04 -0.03 -0.36 -0.09 -0.01 -0.32 0.12 -0.14 -0.51 -0.13 0.03 -0.44 0.13 -0.15 -0.06 -0.04 0.05 -0.04 0.03 0.06 0.15 -0.06 0.01 0.10 0.03 0.02 -0.07 -0.05 0.01 0.03 0.04 0.05 0.02 0.10 0.01 0.03 0.00 0.03 -0.02 0.03 -0.09 -0.01 -0.01 -0.04 -0.04 0.01 -0.04 0.00 0.00 0.00 0.05 0.11 -0.10 0.00 0.06 -0.08 -0.11 -0.17 -0.14 -0.01 -0.06 -0.08 0.00 0.01 -0.03 -0.00 0.00 0.01 -0.00 -0.01 0.03 0.01 0.00 0.03 -0.09 0.02 -0.00 -0.10 0.03 -0.02 0.08 0.21 -0.05 0.08 0.11 -0.22 -0.16 -0.39 -0.05 -0.22 -0.15 -0.35 -0.04 0.07 -0.07 0.03 0.03 -0.09 -0.02 -0.02 -0.09 0.10 -0.10 -0.06 0.08 -0.00 -0.03 -0.04 -0.00 0.01 -0.16 -0.03 -0.04 -0.19 0.05 -0.06 -0.23 -0.05 0.03 -0.29 0.08 -0.10 -0.05 0.05 -0.04 0.00 0.01 0.00 -0.06 0.07 0.03 0.07 -0.01 0.03 -0.15 -0.08 -0.00 -0.02 -0.03 0.09 -0.04 -0.17 0.01 0.06 0.28 0.05 0.01 -0.02 -0.01 0.00 -0.05 -0.07 0.06 -0.03 0.06 0.08 0.07 -0.11 -0.02 -0.09 -0.05 -0.01 -0.07 -0.03 0.02 -0.07 -0.06 0.05 -0.04 -0.03 -0.00 -0.01 0.02 0.03 -0.00 -0.05 -0.01 0.02 -0.00 0.00 -0.01 0.03 0.23 -0.01 0.02 0.00 0.13 -0.04 -0.05 -0.10 -0.07 -0.02 -0.09 -0.02 0.04 -0.10 -0.07 0.00 -0.06 -0.07 0.03 -0.08 -0.05 -0.03 -0.04 -0.02 0.07 -0.03 -0.02 0.08 -0.05 -0.04 -0.03 0.03 0.03 -0.00 -0.07 -0.08 0.38 0.04 0.06 -0.02 0.10 -0.14 0.60 0.13 -0.04 -0.13 0.04 0.00 0.03 -0.09 0.10 -0.09 0.04 -0.02 0.06 -0.16 -0.04 -0.05 -0.03 -0.00 -0.00 -0.02 -0.02 -0.03 -0.06 -0.01 -0.10 0.31 -0.05 0.06 0.24 0.02 0.02 0.02 0.03 0.00 -0.08 0.05 -0.00 0.12 -0.14 0.05 0.08 -0.10 -0.04 -0.20 0.11 0.06 -0.08 0.05 0.06 0.05 0.11 0.01 0.02 0.05 -0.00 0.03 -0.03 0.04 -0.01 -0.02 -0.01 -0.02 0.02 -0.00 -0.00 -0.01 0.02 0.17 -0.08 0.04 0.11 -0.04 -0.06 -0.36 0.05 -0.13 -0.19 0.26 0.07 0.17 0.06 0.09 0.05 0.24 0.18 -0.12 0.04 0.06 -0.02 0.03 0.00 0.01 0.04 -0.01 0.03 0.05 0.02 -0.07 -0.06 0.09 -0.07 -0.05 0.09 0.17 -0.14 0.05 0.10 -0.09 0.13 0.12 0.00 -0.03 0.03 0.01 0.04 -0.00 -0.00 0.02 -0.02 -0.02 -0.00 -0.01 -0.01 -0.02 -0.06 0.05 -0.07 -0.10 -0.04 0.00 0.01 0.01 0.05 0.03 0.01 -0.05 0.12 -0.03 -0.01 0.00 0.04 0.01 0.08 -0.04 -0.03 -0.00 0.00 0.04 0.04 -0.02 -0.01 0.12 -0.03 -0.03 0.09 0.03 0.03 0.04 -0.03 -0.00 -0.01 0.04 0.00 -0.00 0.01 -0.01 0.03 -0.03 0.01 -0.00 -0.00 -0.01 -0.01 0.01 -0.13 -0.03 0.01 0.21 0.00 0.06 -0.02 0.16 -0.03 0.01 0.12 -0.07 0.05 0.03 -0.03 0.06 0.02 -0.04 -0.07 0.10 0.07 -0.05 0.09 0.04 0.02 -0.08 0.04 -0.05 0.01 0.08 -0.01 -0.01 0.01 -0.06 0.01 -0.03 -0.23 -0.05 0.00 0.36 -0.04 0.08 -0.39 -0.09 0.02 0.56 -0.13 0.23 -0.06 0.01 -0.08 0.06 -0.06 0.18 0.16 0.15 0.03 -0.06 -0.04 0.05 0.05 -0.07 -0.03 -0.00 0.02 -0.07 -0.09 0.14 0.01 -0.01 0.01 -0.02 -0.05 -0.15 -0.05 -0.01 0.09 0.03 -0.09 -0.09 -0.13 -0.04 0.06 0.02 0.01 0.01 0.03 -0.03 -0.07 -0.02 -0.01 0.06 0.04 -0.14 -0.10 -0.01 -0.07 -0.10 -0.09 -0.02 0.05 0.03 -0.01 -0.02 -0.02 -0.01 0.01 0.01 0.14 0.02 -0.03 0.04 0.03 0.01 0.02 0.01 0.03 0.07 -0.01 0.05 -0.05 0.19 0.03 0.12 0.02 0.08 -0.10 -0.05 -0.00 0.01 -0.10 -0.04 -0.18 -0.22 -0.05 -0.28 -0.04 0.07 -0.06 -0.16 -0.11 -0.03 0.04 0.03 0.22 -0.05 -0.13 0.05 0.06 0.06 0.51 0.01 0.07 0.15 0.04 0.03 -0.03 -0.01 -0.01 -0.01 -0.00 0.02 0.01 0.00 0.00 0.03 0.02 -0.07 -0.14 0.11 0.04 -0.01 -0.03 0.14 -0.05 0.12 -0.01 -0.05 -0.11 0.02 0.06 -0.12 0.06 0.10 0.09 -0.13 -0.05 -0.01 -0.07 -0.01 -0.11 -0.02 0.02 0.05 -0.07 -0.00 0.01 0.04 0.24 0.13 -0.04 0.07 -0.08 0.04 -0.00 -0.03 -0.01 0.04 -0.03 -0.09 0.00 -0.00 0.00 0.02 -0.03 -0.04 0.01 0.04 -0.03 -0.04 -0.11 0.03 -0.04 0.06 -0.11 0.04 0.04 -0.05 0.31 0.35 -0.14 0.43 0.08 0.13 -0.04 0.03 0.09 -0.03 0.05 0.05 0.13 -0.28 0.05 -0.12 -0.01 0.12 -0.03 -0.08 -0.03 -0.02 -0.02 -0.07 0.04 0.03 -0.07 -0.03 -0.18 -0.05 0.09 0.01 0.02 -0.04 -0.12 0.04 0.12 0.08 0.00 0.07 -0.10 -0.06 0.05 -0.03 0.03 0.18 -0.06 0.05 0.05 0.02 -0.07 0.02 0.15 0.09 -0.05 0.06 -0.04 -0.05 -0.07 0.01 -0.12 0.04 0.07 -0.13 -0.02 -0.10 -0.05 0.07 0.00 -0.09 -0.04 -0.03 -0.25 -0.15 -0.02 -0.18 -0.06 0.03 -0.08 -0.02 -0.05 -0.07 -0.01 0.04 -0.08 0.02 0.07 -0.10 0.01 -0.08 -0.02 0.01 0.04 -0.03 0.02 -0.05 0.05 0.09 -0.04 0.01 -0.07 0.03 -0.32 -0.27 -0.11 -0.28 -0.16 0.14 -0.03 -0.05 -0.08 -0.08 -0.02 -0.06 -0.09 -0.10 -0.03 -0.25 -0.02 0.07 -0.03 -0.05 0.06 -0.06 -0.01 0.07 -0.08 -0.03 0.05 -0.11 0.04 -0.07 0.03 0.13 0.01 -0.00 -0.10 -0.01 0.23 0.15 -0.05 0.14 -0.11 0.09 0.07 0.24 -0.01 -0.01 -0.16 -0.19 0.01 -0.12 0.22 -0.12 0.12 0.02 -0.01 -0.09 0.12 0.03 -0.09 -0.13 -0.06 0.10 -0.04 0.01 -0.02 -0.00 0.00 -0.09 -0.00 0.07 0.09 -0.07 -0.14 0.05 -0.01 0.09 0.02 0.08 0.09 0.08 -0.09 -0.05 -0.09 -0.04 0.05 -0.02 -0.12 0.04 -0.06 -0.05 -0.06 -0.01 0.09 0.05 0.03 0.05 -0.04 0.01 0.15 0.03 -0.00 0.09 0.04 0.10 -0.05 -0.04 0.05 -0.01 0.05 0.21 -0.08 0.22 0.04 -0.16 0.02 -0.09 -0.09 0.06 -0.04 -0.21 -0.19 -0.04 -0.13 -0.06 -0.20 -0.01 0.09 -0.08 -0.02 0.02 -0.05 -0.05 0.02 -0.05 0.08 -0.05 0.03 0.07 -0.00 0.14 -0.00 -0.06 0.07 0.04 0.27 0.15 -0.04 -0.19 0.13 -0.09 -0.08 -0.01 0.17 0.15 0.14 -0.03 -0.05 -0.09 -0.14 -0.01 0.04 0.19 0.04 -0.09 -0.11 -0.18 0.04 -0.06 -0.01 -0.06 -0.00 -0.03 -0.13 -0.01 0.09 -0.08 0.02 0.06 0.16 -0.10 -0.05 0.01 0.04 0.01 0.02 0.12 0.03 -0.06 -0.06 0.00 -0.11 -0.04 0.14 -0.02 -0.09 0.07 -0.15 0.04 0.00 0.05 0.01 0.01 0.12 0.01 0.04 0.11 -0.03 -0.03 0.10 0.02 0.05 0.02 0.01 -0.07 0.03 0.03 -0.03 -0.12 -0.12 0.08 -0.09 0.10 0.16 -0.04 -0.11 0.26 -0.07 -0.17 -0.04 -0.10 -0.14 -0.06 -0.18 0.02 0.08 -0.33 0.02 -0.01 -0.12 0.19 -0.07 0.07 0.01 -0.05 0.18 0.05 0.04 0.02 0.04 -0.09 0.02 0.08 0.18 0.08 -0.03 -0.13 0.14 -0.07 0.02 -0.07 0.12 0.14 0.06 0.06 0.02 0.00 -0.21 -0.05 0.14 -0.12 -0.00 -0.07 0.29 0.21 -0.06 -0.10 -0.00 -0.08 -0.00 -0.01 0.07 0.01 -0.11 0.04 0.06 -0.06 0.02 -0.12 -0.09 0.01 0.06 -0.05 -0.01 -0.08 -0.19 -0.05 -0.05 -0.16 0.02 0.03 -0.02 0.03 -0.09 -0.08 -0.04 0.04 -0.11 0.05 0.01 -0.06 -0.06 -0.03 -0.02 0.07 -0.08 0.03 -0.10 0.11 0.04 0.02 0.02 0.04 -0.02 0.00 -0.27 -0.11 -0.13 -0.23 -0.04 0.06 0.01 0.05 -0.11 0.03 0.01 -0.07 -0.11 -0.00 0.03 -0.21 0.06 0.06 -0.03 -0.19 0.04 -0.15 -0.01 0.14 -0.19 0.08 0.02 -0.19 -0.13 -0.05 -0.01 0.02 0.06 0.02 -0.02 -0.05 0.17 0.10 -0.04 0.13 -0.11 0.09 0.03 -0.11 -0.15 -0.14 -0.02 0.06 -0.00 0.09 0.05 0.02 0.15 0.12 0.06 -0.11 0.07 -0.09 0.03 -0.11 0.02 0.06 -0.01 0.00 -0.03 0.02 0.03 0.07 0.10 -0.02 -0.06 -0.17 0.19 0.05 -0.02 0.08 -0.06 0.01 -0.14 -0.11 -0.10 -0.02 0.07 0.06 0.11 0.02 -0.09 0.12 0.00 0.06 0.08 -0.01 0.02 -0.01 -0.01 -0.04 0.02 -0.09 -0.02 -0.04 0.04 0.07 -0.06 -0.01 -0.01 -0.05 -0.02 -0.00 -0.20 -0.20 -0.17 -0.24 -0.08 -0.00 0.22 0.06 -0.18 0.13 0.02 0.01 0.15 0.01 0.15 -0.11 0.26 0.08 0.18 -0.06 0.09 0.10 0.01 0.09 0.06 -0.05 0.01 -0.10 -0.00 -0.03 -0.01 0.03 -0.02 -0.05 -0.05 -0.04 -0.32 -0.09 0.01 -0.17 0.00 -0.04 0.05 -0.05 -0.04 -0.05 -0.04 0.04 0.01 0.04 -0.03 -0.07 -0.04 -0.01 -0.06 0.04 -0.06 0.08 -0.09 0.03 0.00 -0.02 -0.01 -0.01 -0.07 -0.02 -0.05 0.11 0.04 0.07 0.21 -0.03 0.09 0.09 0.05 0.03 0.06 0.11 -0.02 -0.07 0.07 -0.05 -0.09 0.00 -0.02 -0.06 -0.13 0.02 -0.03 0.02 -0.02 0.06 0.04 0.06 0.11 0.03 -0.02 -0.02 -0.02 0.08 0.03 -0.02 -0.01 0.05 0.00 -0.02 0.06 0.03 -0.13 -0.24 -0.06 0.00 -0.11 0.34 -0.09 -0.32 -0.01 -0.06 -0.07 -0.44 -0.05 -0.10 -0.18 -0.07 -0.22 0.05 0.04 -0.10 0.03 0.06 -0.04 0.12 -0.04 0.07 0.05 0.01 0.17 0.07 -0.07 0.07 0.05 -0.01 0.06 0.10 -0.08 0.07 -0.04 -0.05 0.16 -0.05 0.07 -0.02 0.03 -0.03 -0.12 0.05 0.04 0.04 -0.13 -0.00 -0.00 0.04 -0.00 0.01 -0.07 -0.04 -0.03 0.00 -0.01 -0.05 -0.01 0.04 -0.00 0.00 -0.04 -0.01 0.03 0.00 -0.16 -0.02 -0.22 0.03 0.09 0.26 -0.07 0.10 0.02 0.09 -0.05 -0.02 0.08 0.05 0.02 0.05 0.02 0.02 0.08 -0.03 -0.12 0.06 0.05 0.07 -0.03 0.03 -0.09 0.03 -0.03 0.01 0.03 -0.01 0.02 0.07 0.01 -0.05 0.02 -0.03 0.04 0.26 0.01 0.02 0.10 -0.28 0.05 0.17 -0.03 -0.01 0.08 0.20 -0.02 0.09 0.17 0.01 0.16 0.01 0.08 0.18 0.03 0.03 0.08 -0.16 -0.15 0.12 0.07 0.08 0.05 0.06 -0.06 0.10 0.09 -0.02 0.02 0.01 0.21 0.17 -0.06 -0.36 0.11 -0.16 -0.02 0.04 0.02 0.02 0.02 -0.02 0.00 -0.03 0.05 -0.02 -0.01 0.01 -0.01 0.02 -0.03 0.04 -0.04 0.01 0.02 -0.02 0.03 0.02 -0.02 -0.00 -0.04 0.05 -0.05 -0.03 -0.02 -0.06 0.00 -0.06 -0.03 0.10 -0.00 0.07 -0.09 -0.07 -0.01 0.08 0.15 0.02 -0.01 0.05 -0.03 -0.11 -0.05 0.00 0.01 -0.02 -0.07 0.01 0.03 0.02 0.01 -0.00 0.00 0.02 0.02 -0.00 -0.01 -0.06 0.02 -0.02 0.03 -0.00 -0.10 -0.26 -0.07 -0.26 -0.04 0.13 -0.02 0.15 -0.06 0.07 0.02 0.04 0.30 0.09 0.30 0.10 0.46 -0.06 -0.13 -0.26 -0.04 -0.23 -0.01 0.20 0.04 -0.02 -0.07 -0.01 0.08 0.05 0.10 -0.08 -0.04 0.00 0.03 0.04 -0.05 -0.09 0.05 -0.14 0.10 -0.07 0.03 0.04 0.04 -0.09 -0.12 0.02 0.03 0.01 -0.04 0.01 0.03 0.01 0.01 -0.02 0.03 -0.05 0.04 -0.01 0.02 -0.08 0.02 -0.03 0.01 0.01 0.05 0.06 -0.10 0.08 0.10 0.02 -0.11 0.01 0.06 -0.18 0.01 -0.12 0.06 -0.06 0.08 0.20 0.09 -0.03 0.05 -0.03 -0.03 0.01 -0.07 -0.03 -0.02 0.08 -0.04 0.01 -0.02 -0.04 -0.06 0.03 -0.01 -0.01 -0.01 0.00 0.01 0.02 0.04 0.02 -0.05 0.01 0.07 -0.33 0.01 -0.08 -0.05 0.32 -0.02 -0.06 0.03 0.10 -0.05 -0.13 0.36 0.04 0.15 0.27 0.26 -0.12 -0.03 -0.18 -0.08 -0.01 -0.06 0.12 0.01 0.16 -0.02 0.02 -0.10 -0.08 0.06 0.03 0.06 0.04 -0.07 -0.05 0.08 0.09 -0.02 0.20 -0.13 0.11 0.00 -0.07 -0.05 0.04 0.05 -0.01 -0.01 -0.01 0.04 -0.05 0.20 0.23 -0.05 0.04 -0.18 0.20 -0.16 0.02 -0.02 0.02 -0.01 -0.04 -0.04 0.02 0.03 -0.04 0.00 -0.03 -0.10 0.04 -0.20 -0.05 -0.00 -0.23 -0.01 -0.15 -0.05 0.01 0.02 0.01 0.07 0.01 -0.02 -0.05 0.05 0.09 0.08 -0.05 -0.01 -0.02 0.01 -0.01 -0.00 -0.08 0.03 -0.01 0.01 0.08 0.08 -0.01 0.03 0.00 -0.01 0.01 -0.08 0.03 -0.01 -0.03 0.04 -0.13 0.04 -0.00 -0.00 -0.09 0.05 -0.12 -0.01 0.07 0.03 0.06 0.11 0.02 0.14 -0.01 0.11 0.36 0.00 0.23 0.02 -0.31 0.02 -0.00 0.02 0.07 -0.06 -0.11 0.03 0.02 -0.00 0.04 -0.14 -0.08 0.21 0.04 -0.00 0.23 -0.18 0.15 -0.03 0.19 0.15 -0.09 -0.12 0.03 0.03 0.03 -0.13 -0.01 0.07 0.08 -0.01 0.02 -0.06 0.06 -0.05 0.01 0.03 0.01 0.01 -0.01 0.00 0.01 -0.02 -0.01 0.00 -0.04 -0.09 0.01 0.38 0.02 -0.07 -0.04 -0.03 -0.06 0.02 0.02 -0.04 -0.07 -0.09 -0.03 0.01 0.02 0.06 -0.07 -0.05 0.03 0.04 -0.04 -0.06 -0.01 -0.03 -0.03 -0.06 0.01 -0.02 0.01 0.02 -0.00 -0.03 -0.07 0.00 0.00 -0.04 -0.01 0.05 0.21 0.03 0.14 0.00 -0.23 0.04 0.21 0.00 0.10 0.01 0.24 -0.17 -0.07 -0.19 -0.09 -0.25 0.02 -0.10 -0.15 -0.01 -0.14 -0.02 0.13 -0.00 -0.09 -0.08 0.02 -0.05 -0.05 -0.02 -0.12 -0.07 -0.02 -0.05 -0.06 -0.35 -0.19 0.05 0.03 -0.08 0.03 -0.02 0.06 0.04 -0.04 -0.04 0.01 -0.01 0.02 -0.07 -0.00 -0.05 -0.04 0.00 -0.01 0.02 0.02 0.00 0.00 -0.01 0.05 0.00 -0.00 -0.04 -0.01 0.10 -0.10 0.06 -0.06 -0.00 -0.04 -0.04 -0.09 -0.07 -0.07 0.11 0.09 -0.08 -0.04 -0.04 0.01 0.06 0.04 0.01 -0.05 -0.01 0.18 0.08 -0.01 0.07 -0.07 -0.00 -0.05 0.08 0.04 0.03 -0.00 0.01 -0.01 0.02 0.01 0.02 -0.06 -0.02 0.01 0.09 0.04 -0.07 -0.14 -0.06 -0.17 -0.02 0.04 0.09 -0.21 -0.03 -0.12 -0.01 -0.09 0.10 0.04 0.19 -0.04 0.24 0.04 0.22 0.40 0.07 0.33 0.03 -0.33 0.06 -0.10 -0.01 -0.07 0.12 0.07 0.12 -0.04 -0.07 0.02 0.10 0.12 0.07 -0.11 0.04 0.09 0.15 0.00 -0.01 0.04 0.03 0.02 0.01 -0.00 -0.00 0.00 -0.02 0.00 0.03 0.02 0.00 -0.00 0.01 -0.06 0.01 -0.01 -0.01 0.04 0.01 0.00 0.02 0.01 -0.12 0.04 0.03 0.13 0.11 0.05 0.01 -0.10 -0.09 0.12 -0.11 -0.07 -0.04 0.04 0.18 -0.07 0.03 0.10 -0.02 -0.02 -0.06 0.03 0.09 -0.07 -0.02 -0.09 -0.03 0.09 -0.06 -0.06 -0.01 -0.03 -0.00 0.03 -0.02 -0.01 0.02 -0.08 -0.02 -0.01 -0.08 -0.03 -0.15 -0.15 0.05 -0.10 0.03 0.39 -0.13 -0.25 0.08 -0.15 0.01 -0.31 -0.11 0.05 0.06 0.01 -0.05 0.06 0.12 0.29 0.03 0.13 0.06 -0.28 -0.00 -0.14 -0.05 0.08 -0.09 -0.07 0.05 -0.11 -0.09 -0.01 -0.12 -0.12 0.04 -0.15 0.05 -0.11 -0.13 -0.01 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 0.01 -0.02 0.00 0.01 0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.03 -0.01 0.00 0.01 -0.00 0.01 -0.08 0.07 0.02 0.02 -0.06 0.01 0.01 0.01 -0.02 -0.01 -0.03 0.13 -0.07 -0.08 0.13 -0.10 0.14 -0.13 0.09 -0.11 -0.10 0.13 0.09 -0.00 -0.04 0.06 -0.01 -0.02 0.00 0.00 -0.01 0.01 -0.00 -0.02 0.01 -0.01 -0.00 -0.01 0.00 -0.02 -0.02 0.07 0.12 -0.07 0.25 -0.10 -0.18 -0.10 -0.23 -0.06 -0.34 0.15 -0.31 0.26 -0.13 0.35 0.13 0.17 0.08 -0.06 -0.01 0.09 -0.23 0.18 0.12 -0.05 -0.07 0.05 -0.03 -0.04 -0.00 0.08 0.08 0.02 -0.02 -0.00 -0.03 -0.05 -0.01 -0.00 0.01 -0.04 0.00 0.01 -0.00 -0.00 0.03 0.02 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 -0.02 0.01 0.00 0.01 0.01 -0.00 0.03 -0.02 0.01 -0.12 -0.02 -0.00 0.05 -0.07 -0.01 0.08 0.04 0.02 -0.12 0.06 -0.00 0.03 -0.01 0.01 -0.01 -0.01 0.08 0.05 -0.01 -0.05 0.01 -0.05 -0.13 -0.10 -0.03 0.03 0.06 0.01 0.04 -0.07 -0.02 -0.01 0.03 0.02 -0.00 -0.03 0.01 -0.00 -0.04 0.05 -0.00 -0.02 0.10 0.01 0.06 -0.01 -0.09 -0.01 0.18 -0.05 0.15 -0.04 0.08 0.06 -0.02 0.28 0.09 0.16 -0.02 0.11 0.09 -0.04 0.07 -0.07 -0.29 -0.10 -0.01 0.03 0.08 0.03 0.05 0.06 0.07 0.02 0.66 -0.13 0.25 -0.12 0.01 -0.01 -0.05 0.09 -0.03 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.05 0.01 0.02 0.04 0.05 0.01 -0.01 0.01 -0.00 -0.05 -0.03 -0.02 -0.02 -0.02 -0.01 -0.00 0.01 -0.01 -0.01 0.00 -0.03 -0.01 0.02 0.01 -0.00 0.03 0.07 0.04 0.01 -0.02 -0.00 -0.01 0.01 0.03 0.01 0.01 -0.01 -0.00 0.01 0.02 -0.02 -0.00 -0.06 -0.00 -0.05 0.02 -0.04 -0.01 -0.03 0.01 0.02 0.01 -0.08 0.01 -0.08 0.03 -0.05 -0.07 0.02 -0.18 -0.06 -0.13 0.03 -0.04 -0.08 0.03 -0.05 0.05 0.18 0.05 -0.01 -0.02 -0.02 0.01 0.02 -0.08 -0.06 -0.02 0.82 -0.22 0.25 0.07 -0.02 0.01 -0.19 0.02 -0.09 0.00 0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 0.02 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 -0.02 0.00 0.00 -0.02 -0.01 0.02 -0.03 -0.03 -0.01 -0.10 0.28 0.06 0.04 -0.13 -0.03 -0.09 -0.11 -0.09 -0.08 0.08 0.01 0.07 -0.03 -0.04 0.01 -0.06 0.07 0.06 0.02 -0.05 0.06 0.04 0.08 -0.03 0.01 -0.10 0.06 0.02 0.02 -0.00 -0.00 -0.04 0.05 0.03 -0.01 0.05 -0.08 0.00 0.03 0.05 0.05 0.01 0.26 0.00 0.20 -0.05 -0.28 0.10 0.04 -0.09 0.04 0.03 0.05 0.05 -0.09 -0.17 -0.02 -0.22 0.13 0.11 -0.11 0.10 0.05 0.04 0.21 -0.01 -0.04 -0.11 0.11 0.01 0.01 -0.29 -0.24 -0.10 -0.32 0.12 -0.07 0.17 -0.11 0.06 0.16 0.06 0.07 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 0.05 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.03 0.01 -0.00 0.00 0.00 -0.04 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.03 -0.00 0.00 -0.00 0.01 0.01 0.01 0.02 -0.01 0.02 -0.03 0.00 0.01 -0.01 -0.01 0.02 -0.05 0.00 0.01 -0.01 -0.07 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.05 0.01 0.07 -0.02 -0.03 0.01 -0.01 0.00 0.00 -0.00 0.01 -0.04 -0.03 -0.08 -0.04 -0.05 0.01 0.00 0.01 0.02 0.02 0.00 0.02 -0.04 0.01 -0.03 0.01 0.01 -0.01 0.94 0.17 -0.02 0.02 -0.01 -0.00 -0.18 -0.04 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 0.02 -0.01 0.02 0.09 -0.13 0.00 0.02 -0.02 0.01 0.00 -0.00 0.04 0.12 -0.02 -0.02 0.04 0.02 0.05 0.03 -0.02 -0.01 -0.01 -0.01 -0.07 -0.00 0.09 -0.01 0.00 -0.01 -0.03 0.02 0.01 0.07 0.02 -0.11 0.08 -0.05 -0.04 -0.00 -0.00 0.00 -0.14 -0.26 0.26 -0.00 -0.00 0.00 -0.06 -0.26 0.33 -0.01 -0.01 -0.00 0.03 -0.02 -0.06 -0.05 -0.04 -0.04 -0.03 0.00 0.07 0.04 0.05 -0.09 0.12 -0.00 -0.10 -0.06 0.02 -0.05 -0.03 -0.03 0.02 0.15 -0.13 0.00 0.06 -0.05 0.01 0.00 -0.01 -0.00 -0.35 -0.37 0.24 0.14 0.02 -0.01 -0.15 0.30 0.13 -0.01 -0.02 0.01 0.07 -0.04 -0.04 -0.00 0.01 -0.02 0.00 0.01 -0.02 -0.03 0.05 -0.12 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.01 0.09 -0.04 -0.01 -0.01 -0.00 -0.07 0.12 -0.04 0.02 -0.05 0.02 -0.08 -0.03 0.07 -0.02 0.02 -0.01 0.02 0.00 0.01 -0.00 0.02 -0.07 0.01 -0.00 -0.02 -0.05 -0.06 -0.05 0.15 -0.14 0.22 0.04 0.00 0.01 0.09 -0.17 0.35 0.03 0.01 -0.01 -0.01 -0.05 -0.05 0.01 0.01 0.01 0.03 -0.01 0.02 0.01 0.01 -0.01 -0.05 0.15 -0.01 0.11 -0.03 0.09 -0.01 0.02 -0.08 0.02 0.01 -0.08 -0.07 -0.24 -0.09 -0.10 -0.05 0.18 0.41 -0.18 0.23 0.08 -0.00 0.00 0.37 0.27 0.08 -0.08 0.02 -0.03 -0.00 -0.06 -0.04 0.04 0.01 0.02 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.04 0.01 -0.00 0.00 -0.01 -0.00 -0.02 -0.03 0.00 0.07 -0.11 -0.00 0.08 -0.17 0.00 0.01 0.02 0.01 -0.07 0.06 -0.02 -0.06 0.03 0.03 -0.08 0.08 -0.03 -0.02 0.06 -0.08 -0.04 0.05 -0.00 0.04 0.02 -0.00 0.15 -0.03 0.05 0.05 0.05 -0.04 0.18 -0.02 0.02 -0.01 0.03 0.01 0.02 0.04 0.04 -0.08 -0.19 -0.05 -0.30 0.10 0.14 -0.06 -0.17 0.00 -0.28 0.14 -0.17 -0.30 0.14 -0.17 -0.09 -0.15 0.02 -0.05 -0.28 -0.05 -0.31 0.15 0.20 -0.01 0.03 -0.00 0.20 -0.07 0.04 0.07 0.02 0.01 -0.11 0.06 -0.03 -0.02 0.04 -0.01 0.11 0.05 0.05 0.01 0.00 -0.00 0.02 0.02 -0.00 0.01 0.00 -0.00 -0.02 -0.00 -0.02 -0.02 0.02 -0.03 -0.06 0.03 -0.02 0.00 -0.01 0.01 -0.03 -0.07 0.03 -0.00 0.02 -0.00 -0.03 0.11 -0.01 0.01 -0.00 -0.02 0.05 0.02 -0.10 -0.03 -0.06 -0.15 -0.00 -0.00 -0.08 -0.04 -0.08 0.20 -0.04 0.03 0.11 -0.04 0.00 -0.02 0.09 0.07 -0.09 -0.11 -0.09 0.04 0.37 -0.17 0.27 -0.00 -0.00 0.00 -0.02 0.03 0.06 0.03 0.01 -0.09 0.07 -0.08 -0.17 0.04 -0.04 0.13 0.05 -0.11 0.19 0.18 -0.05 0.07 -0.10 0.25 -0.07 -0.15 0.39 0.09 0.19 -0.06 -0.10 -0.00 -0.02 -0.02 -0.10 -0.13 -0.15 -0.05 -0.02 -0.02 0.14 -0.13 -0.10 -0.00 -0.01 0.01 -0.04 0.02 0.06 -0.02 -0.02 0.00 -0.07 -0.06 0.01 -0.02 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.01 0.02 -0.02 -0.01 -0.02 0.01 -0.05 0.04 -0.00 -0.02 0.05 -0.00 -0.04 -0.01 0.04 0.02 -0.00 -0.03 -0.03 -0.02 0.01 -0.04 -0.07 0.11 -0.06 -0.03 0.00 -0.08 -0.08 -0.12 0.13 -0.01 0.04 0.02 0.03 -0.03 0.43 0.34 -0.09 0.09 -0.04 0.07 0.02 -0.02 -0.02 -0.01 0.00 0.01 -0.11 0.27 0.04 0.19 -0.06 -0.15 -0.15 0.31 -0.01 0.20 -0.10 0.17 0.11 -0.11 0.24 -0.03 0.12 0.06 -0.08 0.12 -0.09 0.07 -0.13 -0.22 0.04 0.03 0.05 -0.05 -0.02 -0.04 -0.08 0.03 0.04 0.07 -0.05 -0.02 0.04 -0.01 -0.02 -0.03 -0.01 0.01 0.00 -0.03 -0.04 -0.00 -0.01 -0.02 0.00 0.00 -0.04 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.20 0.12 -0.00 -0.00 0.00 0.02 -0.05 0.01 0.00 -0.00 -0.01 -0.01 0.11 -0.25 0.00 0.00 -0.00 -0.03 0.00 0.03 -0.03 -0.04 0.11 -0.01 0.01 -0.02 -0.01 -0.00 -0.03 0.04 0.03 -0.20 -0.00 -0.00 -0.01 -0.02 0.15 0.41 -0.00 0.00 0.01 -0.04 0.20 0.16 -0.00 0.00 0.00 -0.10 0.14 0.02 0.06 -0.02 -0.05 -0.02 0.02 -0.02 -0.00 0.01 -0.02 -0.01 -0.05 0.08 -0.05 -0.05 0.13 0.01 0.08 0.00 -0.00 -0.01 -0.13 0.29 -0.32 -0.28 -0.01 -0.00 -0.00 0.02 -0.20 -0.27 0.02 -0.00 0.00 -0.05 0.21 0.15 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.06 -0.07 0.01 -0.00 -0.04 0.04 -0.03 -0.02 -0.00 0.00 -0.00 -0.07 -0.16 0.06 0.01 -0.01 -0.01 -0.00 -0.07 -0.01 0.00 0.00 0.01 0.11 0.07 -0.19 0.02 0.04 0.11 0.04 -0.01 0.03 0.02 0.03 -0.06 -0.00 0.02 -0.03 0.00 -0.00 0.01 0.00 0.03 -0.13 -0.00 -0.02 -0.02 -0.27 0.30 0.48 -0.00 0.00 -0.00 -0.03 0.09 0.13 0.02 -0.02 0.09 -0.05 0.06 0.11 0.01 -0.04 -0.03 -0.07 0.05 -0.07 -0.08 0.03 -0.07 0.11 -0.19 0.02 0.03 -0.15 -0.03 -0.12 0.06 0.07 -0.00 0.01 0.01 -0.12 -0.29 -0.26 0.03 0.02 0.01 0.14 -0.14 -0.23 -0.00 0.01 -0.01 -0.06 0.07 0.14 0.02 -0.08 -0.05 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.11 -0.04 -0.00 0.00 -0.00 -0.02 -0.00 0.01 0.02 0.00 0.01 0.14 -0.13 0.03 -0.01 -0.00 -0.01 0.03 -0.01 -0.06 0.02 0.06 -0.13 0.02 0.00 0.04 0.03 0.03 0.06 -0.20 0.04 0.08 0.02 -0.01 0.02 -0.20 0.53 0.27 -0.03 0.05 0.01 0.04 -0.26 -0.10 0.00 -0.01 -0.00 0.12 -0.21 -0.05 -0.09 0.02 0.07 0.06 -0.14 0.04 -0.08 0.03 -0.04 0.01 0.07 -0.08 0.01 0.07 -0.12 0.02 -0.02 0.06 -0.01 0.05 0.10 -0.22 0.08 0.09 0.05 -0.02 0.01 0.14 -0.01 0.04 -0.03 0.01 -0.01 0.04 -0.37 0.00 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 -0.05 -0.04 0.00 -0.02 0.00 -0.00 -0.02 -0.00 0.00 -0.02 0.01 0.03 0.12 -0.02 -0.02 0.00 0.02 0.07 0.07 0.02 -0.01 0.02 -0.02 -0.13 -0.12 0.03 -0.02 -0.07 -0.17 -0.10 0.03 -0.07 -0.01 -0.02 0.07 -0.02 0.00 0.04 0.01 -0.02 -0.01 0.17 0.02 0.19 0.05 -0.03 -0.02 0.01 0.39 0.13 -0.01 0.04 0.02 0.01 -0.23 -0.14 -0.03 -0.05 -0.16 0.05 -0.09 -0.11 -0.04 -0.02 0.10 0.04 -0.04 0.03 0.06 -0.01 0.11 -0.21 0.31 -0.05 -0.06 0.15 0.04 0.07 -0.03 -0.05 0.01 -0.05 -0.02 0.26 0.10 0.21 -0.05 -0.01 -0.02 -0.24 0.07 0.03 -0.01 0.05 0.01 0.01 -0.32 -0.08 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.01 -0.01 0.00 -0.02 0.01 -0.01 -0.01 0.03 -0.02 0.04 0.08 -0.02 0.08 -0.00 -0.00 -0.14 -0.07 -0.04 0.00 -0.03 0.03 -0.03 -0.10 0.06 -0.01 0.07 0.16 0.10 -0.04 0.12 -0.04 0.03 -0.12 0.04 -0.04 -0.07 0.03 0.08 -0.01 -0.13 0.19 -0.04 -0.10 -0.01 0.03 0.25 0.08 0.12 0.02 -0.06 -0.03 -0.01 -0.15 -0.11 -0.03 0.12 0.17 -0.06 0.08 0.06 -0.02 0.24 -0.19 0.02 0.02 0.08 -0.05 -0.00 -0.14 0.16 -0.37 0.16 0.10 -0.16 -0.05 0.02 -0.03 0.02 0.04 0.14 0.01 -0.23 0.33 0.03 0.05 -0.02 0.03 -0.07 -0.04 0.05 0.01 -0.08 -0.01 -0.02 -0.21 -0.07 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.03 -0.00 -0.07 -0.01 0.02 0.07 -0.00 -0.02 0.02 0.01 -0.00 -0.00 -0.10 -0.02 0.04 -0.09 -0.07 0.01 0.06 0.03 0.02 0.08 0.02 -0.05 0.03 0.06 -0.02 0.01 -0.00 0.00 -0.04 -0.01 0.01 0.00 -0.01 0.00 0.01 -0.03 -0.01 -0.00 -0.00 0.00 -0.10 0.39 0.16 0.23 -0.09 -0.23 -0.01 -0.23 0.13 -0.17 0.09 -0.15 0.22 -0.15 0.27 -0.06 0.33 -0.10 0.02 -0.34 -0.15 -0.16 0.11 0.22 0.06 0.13 -0.00 0.03 -0.02 -0.01 -0.03 -0.01 0.02 0.04 -0.01 0.00 0.00 -0.04 -0.01 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.04 -0.03 -0.01 -0.02 0.00 0.13 -0.00 0.01 0.06 0.05 -0.04 -0.01 -0.05 0.05 -0.00 0.03 -0.02 -0.04 -0.01 -0.06 -0.03 -0.01 0.16 -0.10 -0.02 0.00 -0.11 -0.05 -0.05 0.11 0.19 -0.06 0.10 -0.09 0.04 -0.12 -0.05 0.04 -0.07 0.01 -0.04 0.03 -0.10 -0.04 0.01 0.04 0.03 -0.23 0.08 -0.16 -0.03 -0.01 -0.04 -0.18 0.31 -0.02 0.18 -0.10 0.14 -0.07 -0.01 -0.09 -0.19 -0.17 0.31 -0.18 0.25 -0.05 0.12 -0.13 -0.17 0.15 0.32 -0.02 0.12 -0.12 0.03 0.04 -0.06 0.05 0.01 0.03 -0.02 0.01 -0.12 -0.03 0.01 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 0.02 -0.02 0.02 0.03 -0.02 -0.04 -0.02 -0.11 0.06 -0.04 -0.10 0.01 0.00 0.07 -0.05 -0.01 0.09 -0.08 0.07 0.04 0.06 -0.05 0.05 0.16 -0.09 0.08 -0.13 0.09 0.08 -0.01 -0.00 -0.06 -0.00 -0.01 -0.05 0.05 -0.00 0.03 -0.02 0.01 0.03 -0.00 -0.01 -0.01 0.00 -0.01 -0.02 -0.26 0.17 -0.05 -0.10 0.08 -0.04 0.36 -0.43 0.01 0.09 -0.09 -0.16 -0.01 -0.03 -0.01 0.23 -0.18 -0.04 -0.31 0.33 -0.01 -0.12 0.08 -0.10 0.04 0.09 -0.02 -0.06 0.07 -0.01 0.04 0.01 0.07 -0.05 0.03 0.10 -0.01 0.03 -0.05 0.05 0.04 -0.05 -0.01 0.01 0.00 -0.02 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.04 -0.04 0.00 -0.00 0.00 -0.03 -0.06 0.02 -0.01 -0.03 0.03 0.04 -0.03 0.09 0.01 -0.00 -0.02 0.13 -0.06 0.00 -0.10 0.05 -0.01 0.02 0.05 -0.03 0.01 -0.03 0.05 -0.20 0.24 -0.20 -0.05 0.06 -0.01 0.28 -0.17 0.18 0.00 -0.02 0.01 -0.01 -0.08 -0.03 -0.01 -0.01 -0.01 0.28 -0.21 0.06 0.10 -0.06 0.12 0.04 -0.07 -0.02 -0.07 0.07 -0.08 -0.10 0.06 0.10 -0.16 0.15 0.01 0.15 0.08 0.16 -0.03 -0.01 -0.19 -0.26 0.41 -0.14 -0.03 0.05 -0.01 0.08 -0.12 0.08 -0.00 -0.03 -0.03 0.08 -0.02 -0.07 0.01 -0.03 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.03 -0.02 0.01 0.03 0.03 0.09 -0.06 0.01 -0.02 0.00 -0.01 -0.04 -0.03 0.07 0.14 -0.08 -0.09 -0.10 0.07 0.10 0.05 -0.03 0.12 -0.03 0.03 -0.14 0.06 -0.01 0.02 -0.02 0.19 -0.13 -0.06 0.02 -0.03 -0.11 -0.13 0.08 0.02 0.00 0.00 0.00 -0.04 -0.03 0.17 -0.31 -0.14 0.04 -0.07 0.14 -0.06 -0.19 0.23 -0.11 0.01 -0.04 -0.21 0.10 0.02 -0.28 0.03 0.24 -0.12 -0.19 -0.24 -0.23 0.10 0.07 0.08 -0.02 0.01 0.02 0.30 -0.08 -0.02 0.01 -0.02 -0.10 -0.11 0.04 -0.06 -0.03 0.02 0.02 0.01 -0.06 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 0.00 0.01 -0.01 -0.04 -0.05 0.00 -0.04 -0.03 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.01 0.09 -0.05 0.14 -0.13 0.04 -0.10 0.05 -0.05 -0.15 -0.10 0.04 0.12 0.16 0.06 0.02 0.04 0.02 -0.02 -0.08 0.03 -0.03 -0.02 -0.03 0.01 0.06 0.02 -0.00 0.00 -0.01 -0.00 0.27 0.02 0.28 0.25 -0.10 0.02 0.20 0.12 -0.30 0.25 -0.11 0.02 0.01 0.01 0.18 -0.11 0.30 -0.17 -0.06 0.29 0.18 0.05 -0.01 -0.13 0.16 0.06 0.01 0.01 0.04 -0.01 -0.05 -0.02 -0.01 -0.02 -0.02 0.01 -0.22 -0.07 0.02 -0.02 0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.01 0.03 -0.03 0.03 -0.02 0.01 -0.01 0.02 -0.00 0.00 -0.02 0.00 0.03 0.07 0.00 -0.02 0.05 -0.01 -0.03 -0.04 0.01 0.03 0.04 0.00 0.03 -0.01 -0.01 -0.01 0.05 -0.02 -0.03 -0.13 -0.06 0.04 -0.03 0.02 -0.01 0.09 0.09 -0.04 0.05 0.02 -0.00 -0.17 0.07 -0.06 0.07 -0.12 -0.05 0.02 -0.02 0.08 0.05 -0.13 0.05 0.01 0.00 -0.09 -0.06 0.01 0.05 -0.07 0.03 0.05 -0.03 0.02 -0.03 -0.05 0.00 -0.04 0.07 0.00 -0.02 -0.16 -0.12 0.01 -0.00 -0.00 0.03 0.05 0.08 -0.01 -0.23 -0.03 -0.02 0.73 -0.23 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 0.05 0.00 0.01 0.03 0.00 0.01 0.02 -0.00 0.01 -0.00 -0.00 -0.00 0.03 0.00 -0.05 0.01 -0.01 0.03 -0.02 0.00 0.03 -0.00 -0.00 -0.03 -0.01 -0.02 -0.03 -0.02 0.02 0.01 -0.01 0.04 0.06 0.07 0.03 -0.03 0.00 -0.01 -0.01 -0.04 -0.04 0.02 -0.17 -0.05 0.00 -0.10 0.02 -0.05 -0.01 0.07 0.05 0.01 0.00 -0.04 -0.00 0.09 -0.06 0.05 -0.04 0.05 0.04 -0.02 0.01 0.00 0.04 -0.04 -0.04 0.02 -0.01 0.02 0.01 0.04 -0.00 0.00 0.04 0.08 0.06 -0.01 -0.02 0.00 -0.05 -0.03 -0.00 0.02 0.76 0.14 0.03 0.48 -0.13 0.17 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.02 -0.02 -0.03 -0.01 0.00 -0.02 0.01 -0.02 0.00 -0.00 0.00 0.02 0.01 0.06 0.01 0.01 -0.04 0.07 -0.03 -0.01 -0.06 0.02 0.04 0.05 0.00 0.01 -0.02 -0.01 -0.00 0.09 -0.05 -0.05 -0.13 -0.05 0.04 -0.05 0.03 -0.01 0.08 0.08 -0.04 -0.15 -0.02 0.00 0.09 -0.00 0.05 0.12 -0.11 0.00 0.08 -0.05 0.08 0.09 -0.12 0.01 0.03 -0.00 -0.09 -0.08 0.03 0.03 -0.12 0.04 0.08 -0.04 0.04 -0.02 -0.04 0.00 -0.06 0.13 -0.01 -0.04 -0.17 -0.12 0.01 -0.02 -0.02 0.06 0.05 0.02 -0.03 0.66 0.23 -0.06 -0.44 0.11 -0.14 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 -0.01 0.05 -0.07 0.00 -0.01 0.02 -0.03 -0.00 -0.05 -0.06 0.01 0.03 0.00 0.02 0.24 0.02 -0.00 -0.06 -0.04 -0.04 -0.02 0.02 0.04 0.04 -0.03 0.06 -0.05 0.07 -0.04 0.08 0.07 -0.23 -0.25 0.14 0.15 0.08 -0.06 0.06 0.03 -0.10 -0.13 0.02 -0.03 0.05 -0.00 -0.05 -0.04 -0.04 -0.01 0.11 0.06 -0.00 -0.04 -0.17 -0.03 0.03 -0.04 -0.08 0.08 -0.00 -0.03 0.05 -0.19 0.00 -0.15 0.09 0.20 0.02 0.18 0.10 -0.05 -0.09 0.10 -0.10 -0.21 0.23 0.17 0.09 0.04 -0.07 0.25 -0.01 -0.00 -0.08 0.01 0.28 -0.22 0.20 -0.20 0.13 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.04 -0.04 0.05 0.03 0.01 0.01 -0.06 0.01 0.05 -0.00 0.00 -0.08 0.08 0.02 -0.20 -0.05 -0.05 -0.04 0.05 0.05 0.04 0.16 -0.05 -0.05 -0.11 0.04 -0.06 -0.05 0.05 0.10 -0.02 0.17 0.26 0.02 -0.02 -0.01 -0.03 -0.07 -0.05 0.01 -0.02 0.00 0.00 -0.07 -0.01 0.04 0.10 0.07 -0.03 -0.03 -0.17 0.26 -0.25 -0.07 0.18 -0.07 -0.21 -0.04 0.07 -0.19 -0.02 -0.18 0.14 -0.21 0.11 -0.12 -0.16 0.07 -0.09 -0.04 0.00 0.09 0.06 0.09 0.22 0.00 0.05 -0.08 0.10 0.13 -0.18 -0.02 -0.10 0.08 -0.18 -0.27 0.12 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.02 -0.01 -0.07 0.02 -0.02 0.00 -0.00 -0.00 0.00 0.02 0.00 -0.06 0.04 0.13 -0.04 -0.05 -0.12 0.03 -0.04 -0.09 -0.02 0.06 0.09 0.05 0.02 0.01 -0.02 -0.01 0.06 0.08 0.00 0.00 0.00 -0.02 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.14 -0.29 -0.29 -0.12 0.12 0.41 0.07 0.23 -0.17 0.06 -0.10 0.31 -0.05 -0.10 0.35 0.11 0.15 -0.14 -0.03 -0.14 -0.05 0.05 0.09 0.28 0.03 0.04 -0.01 -0.00 0.07 0.08 -0.01 0.00 0.00 0.01 0.03 -0.06 0.01 0.00 -0.00 -0.05 -0.07 0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.01 -0.01 0.10 0.01 -0.01 -0.08 0.08 0.00 0.01 0.01 0.04 -0.01 0.00 0.03 0.04 -0.07 0.04 -0.03 0.07 0.06 0.01 -0.15 -0.05 0.01 0.16 -0.07 -0.13 -0.10 -0.04 0.05 -0.09 -0.03 0.03 -0.01 0.02 0.03 0.04 -0.01 0.01 0.01 0.00 -0.00 0.02 0.00 0.17 0.02 0.16 0.11 -0.08 -0.07 0.21 0.19 -0.27 0.15 -0.17 0.30 -0.04 0.07 -0.13 -0.19 -0.02 0.19 -0.22 -0.17 -0.27 -0.04 0.18 0.35 -0.16 -0.12 -0.04 -0.01 -0.13 -0.04 0.01 0.01 0.04 -0.00 -0.01 0.04 -0.09 0.03 -0.04 0.04 0.05 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.16 0.04 0.05 0.18 -0.09 0.00 0.00 0.01 0.03 0.01 -0.01 -0.02 -0.05 0.03 0.06 -0.04 -0.01 -0.08 -0.03 0.02 -0.04 -0.07 0.01 0.01 -0.09 -0.10 -0.03 -0.12 0.07 0.01 0.00 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.21 0.18 -0.01 0.23 -0.05 0.10 -0.25 0.17 0.09 0.23 -0.07 -0.16 0.34 -0.13 -0.10 -0.23 0.26 -0.01 -0.21 0.21 -0.05 0.25 -0.10 0.11 -0.16 -0.19 -0.06 -0.10 0.13 0.04 -0.01 0.01 0.03 0.01 0.00 -0.02 -0.03 0.03 -0.04 -0.04 -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 0.01 -0.02 0.01 0.01 -0.02 0.02 0.05 0.16 -0.09 -0.00 0.21 -0.01 0.00 0.04 -0.01 -0.03 0.05 -0.06 0.14 -0.13 0.08 -0.14 -0.05 0.13 -0.01 -0.11 -0.11 0.01 -0.08 0.04 -0.00 -0.07 0.02 -0.03 -0.06 -0.02 -0.00 0.01 0.01 0.00 0.02 0.00 -0.01 0.00 0.00 0.02 0.01 0.20 -0.30 -0.07 -0.21 0.15 0.22 0.08 -0.07 -0.06 0.06 -0.00 -0.08 0.26 -0.20 0.06 -0.25 0.18 0.11 0.04 0.04 0.03 -0.24 0.06 -0.24 -0.09 -0.10 -0.11 0.22 -0.12 -0.12 0.02 -0.08 0.04 -0.04 -0.15 0.01 0.01 0.05 -0.05 0.04 0.10 -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 0.01 -0.03 0.00 -0.00 0.00 -0.10 -0.08 0.10 0.13 0.02 0.05 0.01 -0.06 0.03 0.01 -0.01 -0.00 -0.07 -0.07 -0.03 0.08 0.06 -0.07 -0.01 -0.13 -0.02 -0.00 0.12 -0.02 0.07 0.06 -0.02 -0.10 0.03 -0.01 -0.00 0.00 0.01 0.01 0.01 -0.00 -0.02 0.05 0.00 0.00 0.01 -0.00 -0.19 0.21 -0.04 0.09 -0.09 -0.19 -0.21 0.25 0.05 0.12 -0.15 0.22 0.01 0.07 -0.16 0.19 -0.17 -0.10 0.33 -0.25 0.16 -0.29 0.21 0.03 -0.03 0.05 -0.03 -0.07 0.02 -0.02 0.07 -0.29 0.02 0.01 -0.01 -0.00 0.00 0.11 -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 -0.04 -0.03 -0.02 0.04 0.01 0.03 0.15 -0.04 -0.00 -0.14 0.01 -0.07 0.04 0.02 0.12 -0.01 0.05 0.05 0.09 0.00 -0.03 -0.09 -0.02 -0.01 0.09 -0.01 -0.02 -0.10 0.03 0.02 -0.02 0.07 -0.03 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 -0.02 0.06 0.00 -0.01 -0.11 -0.03 -0.03 -0.03 0.00 0.05 0.04 0.10 0.16 -0.12 -0.02 -0.21 0.05 0.10 0.15 -0.07 0.10 -0.02 0.10 -0.10 -0.10 -0.04 -0.16 -0.17 0.04 -0.05 -0.13 -0.11 -0.07 -0.12 0.09 0.08 0.07 -0.36 0.02 0.12 0.56 0.12 -0.02 0.14 -0.08 -0.09 -0.22 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 -0.01 0.06 -0.02 -0.01 0.04 -0.02 -0.02 0.02 0.03 0.00 0.03 -0.04 0.16 -0.01 0.02 0.10 0.02 -0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.00 -0.03 -0.01 -0.00 0.02 0.00 0.03 -0.03 -0.08 -0.01 -0.02 -0.06 0.00 -0.01 0.00 0.00 -0.00 0.00 0.04 -0.16 -0.01 -0.01 -0.10 -0.03 -0.03 0.02 -0.01 0.01 -0.01 -0.03 -0.06 0.06 0.01 -0.02 -0.02 0.08 -0.02 0.01 -0.08 0.03 -0.00 -0.02 0.13 -0.06 0.09 -0.09 0.05 -0.04 -0.04 0.02 -0.07 0.02 0.04 -0.04 -0.15 0.68 0.02 0.11 0.46 0.13 0.08 -0.24 0.09 -0.08 -0.16 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 -0.03 -0.02 -0.01 0.04 0.02 0.00 -0.13 0.02 -0.01 0.12 0.03 -0.09 -0.01 0.03 0.13 0.04 -0.02 -0.02 -0.07 -0.00 0.00 0.07 0.03 0.03 -0.07 0.00 0.00 0.07 -0.05 0.00 0.08 -0.03 -0.03 -0.12 0.01 0.01 -0.01 0.01 -0.00 0.01 -0.02 0.10 0.01 -0.02 -0.13 -0.03 0.07 -0.07 -0.02 -0.09 0.00 -0.04 -0.18 0.08 0.07 0.16 -0.02 -0.12 -0.09 0.03 -0.00 -0.11 -0.03 0.15 0.00 0.08 0.08 0.21 -0.07 0.07 0.13 0.07 0.11 0.18 -0.00 -0.13 0.09 -0.34 -0.03 0.13 0.57 0.18 -0.05 0.12 -0.03 -0.10 -0.18 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.05 -0.01 0.00 -0.02 -0.01 0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.04 -0.01 0.01 0.01 0.01 0.01 0.04 -0.02 0.02 0.01 -0.03 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.27 -0.08 0.18 -0.29 0.09 -0.25 -0.30 0.06 0.23 0.31 -0.11 -0.29 -0.27 0.06 0.26 0.19 -0.04 -0.14 -0.16 0.02 -0.14 0.24 -0.04 0.25 -0.11 -0.07 -0.07 -0.01 0.02 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.05 0.00 0.00 0.07 -0.00 0.00 0.01 0.01 0.00 0.01 0.01 -0.04 -0.03 -0.01 0.03 -0.01 -0.01 0.04 -0.03 0.02 -0.03 -0.01 0.02 0.02 -0.01 -0.03 0.01 -0.02 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.30 0.10 -0.21 0.13 -0.09 0.06 0.28 -0.07 -0.22 -0.12 0.08 0.05 -0.18 0.09 0.11 0.37 -0.14 -0.25 -0.37 0.13 -0.26 0.17 -0.09 0.10 -0.13 -0.14 -0.07 0.22 -0.10 -0.10 0.00 -0.03 0.01 0.01 -0.01 0.01 0.01 0.00 -0.01 0.00 0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.00 0.01 -0.04 -0.04 -0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.00 0.00 0.01 0.01 -0.00 0.01 -0.01 0.07 -0.07 -0.01 0.01 -0.00 0.00 -0.01 -0.00 0.04 0.00 -0.00 0.00 -0.01 0.05 0.01 -0.00 -0.00 -0.00 -0.09 0.01 -0.07 0.08 -0.02 0.06 -0.02 -0.01 0.03 0.08 -0.02 -0.07 0.00 0.00 -0.05 -0.04 0.02 0.03 -0.02 -0.01 -0.02 0.06 -0.02 0.04 -0.64 0.67 0.17 0.03 -0.02 -0.01 -0.04 0.17 -0.03 -0.00 -0.01 0.00 0.01 0.01 0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.03 -0.01 0.11 0.02 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.05 -0.02 0.00 0.02 -0.04 -0.01 -0.02 -0.01 -0.03 0.01 -0.04 0.02 0.01 -0.02 0.00 -0.00 0.05 0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.02 -0.00 0.01 0.00 -0.00 -0.02 -0.01 0.29 -0.03 0.25 -0.28 0.09 -0.27 0.19 0.03 -0.20 -0.36 0.13 0.29 -0.22 0.04 0.15 -0.10 0.08 0.05 -0.13 0.08 -0.05 -0.07 -0.01 -0.10 -0.17 0.07 0.02 -0.36 -0.23 -0.08 0.00 0.02 -0.01 -0.01 -0.06 -0.01 -0.00 0.01 0.01 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.01 -0.00 0.04 0.03 -0.01 0.00 -0.00 -0.00 -0.00 -0.04 -0.04 -0.02 -0.01 0.00 0.01 -0.02 -0.00 -0.02 -0.00 -0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.07 -0.07 -0.02 -0.00 -0.00 0.00 0.01 -0.00 0.04 -0.00 0.01 0.00 0.01 0.05 0.02 0.17 -0.01 0.14 -0.11 0.03 -0.09 0.14 -0.01 -0.13 -0.10 0.04 0.09 -0.07 0.01 0.05 -0.04 0.03 0.03 -0.05 0.03 -0.03 -0.08 0.01 -0.06 -0.07 0.05 0.01 0.48 0.71 0.27 0.00 0.01 -0.00 0.02 0.14 0.00 -0.00 0.00 0.00 -0.02 0.00 0.06 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 0.01 0.02 -0.02 0.04 0.05 -0.03 -0.04 -0.05 0.03 0.05 -0.06 0.03 -0.05 0.00 0.01 -0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.21 0.12 -0.08 -0.14 0.05 -0.10 0.36 -0.17 -0.21 0.17 -0.06 -0.10 -0.28 0.09 0.14 -0.30 0.17 0.16 0.35 -0.23 0.19 0.33 -0.12 0.12 0.02 -0.04 -0.02 0.15 -0.09 -0.06 0.01 -0.03 0.00 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.11 -0.08 0.02 0.04 -0.01 -0.01 -0.00 0.01 -0.00 0.00 0.01 0.01 -0.03 0.04 -0.02 0.01 0.02 0.02 -0.04 0.03 0.02 0.03 0.01 -0.02 0.02 0.03 -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 -0.01 -0.00 0.29 -0.10 0.17 -0.03 0.04 -0.01 0.23 -0.06 -0.16 0.05 -0.00 -0.04 0.51 -0.17 -0.30 -0.14 -0.09 0.15 -0.23 -0.02 -0.21 0.33 -0.10 0.27 0.13 0.08 0.02 0.09 -0.08 -0.05 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.03 0.03 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.04 -0.03 -0.01 -0.02 -0.00 0.02 -0.00 0.01 0.00 -0.01 -0.01 -0.02 -0.02 0.00 -0.02 0.06 0.01 -0.01 0.08 -0.00 -0.03 -0.04 0.02 -0.01 0.02 0.02 0.00 0.04 -0.03 -0.02 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.02 0.01 -0.05 0.01 -0.04 0.26 -0.10 0.15 -0.13 0.04 0.12 -0.34 0.15 0.15 -0.16 0.08 0.02 -0.16 0.04 0.14 -0.05 -0.06 -0.02 0.45 -0.16 0.18 -0.05 -0.09 -0.04 -0.43 0.31 0.19 -0.00 -0.03 0.00 -0.01 0.04 -0.01 0.00 -0.00 -0.01 -0.02 -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 -0.01 -0.00 -0.00 0.00 0.07 0.02 0.03 0.01 0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.02 0.00 -0.03 -0.09 0.01 0.03 0.03 -0.01 0.01 -0.11 0.02 -0.05 -0.03 -0.04 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 0.20 -0.11 0.09 0.01 -0.01 -0.03 0.10 -0.05 -0.03 -0.20 0.07 0.11 0.16 -0.07 0.04 0.45 -0.20 -0.30 0.35 -0.14 0.25 0.32 -0.14 0.09 0.22 0.26 0.09 -0.01 0.02 0.01 0.01 0.02 -0.01 -0.00 0.02 0.00 0.00 -0.01 0.04 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.00 0.09 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.00 0.00 0.01 -0.02 -0.03 -0.03 0.01 -0.00 0.02 -0.00 -0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 -0.04 0.09 -0.04 0.07 0.17 -0.06 0.07 -0.04 0.02 0.03 -0.06 0.02 0.03 -0.10 0.04 0.04 -0.02 0.01 0.02 0.01 -0.00 0.01 0.02 -0.01 0.01 -0.01 -0.02 -0.01 0.13 -0.02 -0.01 -0.00 -0.01 0.00 0.02 0.10 -0.01 0.00 -0.01 0.01 0.41 0.65 -0.54 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.10 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.02 0.04 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 -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 -0.01 0.06 0.03 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.01 -0.01 0.01 0.02 -0.02 0.00 0.01 -0.02 0.02 -0.01 -0.03 0.01 0.01 0.04 -0.02 -0.01 -0.03 0.02 0.01 0.02 -0.09 0.03 0.00 0.00 0.00 0.16 -0.59 0.77 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 0.01 0.00 -0.02 0.00 0.01 -0.01 0.01 -0.01 -0.07 -0.00 0.00 0.00 -0.00 0.02 0.03 -0.08 0.04 -0.01 0.05 -0.01 -0.00 0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.04 0.02 0.03 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.25 -0.12 0.18 0.50 -0.17 0.21 -0.09 0.04 0.07 -0.10 0.03 0.05 -0.27 0.10 0.09 -0.04 0.04 0.05 0.03 0.01 0.03 0.01 -0.00 0.02 0.00 -0.02 -0.01 0.46 -0.28 -0.17 -0.01 -0.02 0.00 -0.01 -0.09 0.00 0.01 -0.03 0.04 -0.13 -0.22 0.16 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.07 0.00 -0.01 0.02 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.04 -0.02 -0.03 -0.02 0.01 -0.01 0.03 -0.02 -0.03 -0.06 -0.04 -0.04 0.02 -0.01 -0.01 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.02 0.00 -0.00 0.00 0.00 -0.07 0.00 -0.03 0.11 -0.04 0.01 0.03 0.00 -0.04 0.08 -0.03 -0.05 -0.24 0.08 0.07 -0.05 0.10 0.01 -0.10 0.27 -0.06 -0.17 0.06 0.25 0.63 0.47 0.16 -0.14 0.07 0.04 -0.02 0.14 -0.00 -0.00 0.01 -0.00 -0.02 0.04 -0.03 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.02 -0.01 0.02 -0.03 0.04 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.08 0.02 -0.04 0.00 0.01 0.03 -0.09 0.04 0.02 0.02 -0.00 -0.00 0.01 0.01 0.01 0.05 -0.01 -0.02 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 0.20 -0.18 0.09 0.39 -0.14 0.09 0.25 -0.22 -0.16 0.44 -0.16 -0.11 -0.10 0.04 0.02 0.16 -0.06 -0.07 0.08 -0.09 0.02 -0.13 0.05 -0.14 -0.15 -0.12 -0.04 -0.41 0.17 0.12 -0.00 -0.04 0.00 -0.01 0.06 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.00 0.00 0.01 -0.01 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.03 0.00 -0.00 -0.00 0.00 -0.04 -0.04 0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.03 -0.01 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 0.19 -0.02 0.38 -0.12 -0.40 0.15 0.21 0.45 0.19 -0.19 0.04 0.46 -0.18 -0.03 -0.01 -0.01 0.00 0.00 0.05 -0.20 -0.02 0.00 0.01 0.00 0.00 -0.00 -0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 -0.01 -0.01 0.04 -0.06 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.05 0.24 0.09 -0.14 0.01 0.22 -0.17 -0.57 0.22 0.28 -0.03 0.61 0.01 0.00 0.05 -0.02 -0.03 0.01 -0.04 -0.01 -0.03 0.03 -0.01 -0.00 0.03 0.04 0.01 0.04 -0.01 -0.01 0.01 -0.02 -0.00 0.00 -0.02 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 0.02 -0.01 0.00 0.00 -0.00 -0.01 0.01 0.02 0.00 0.03 -0.06 -0.00 0.00 -0.01 0.01 0.03 0.04 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.09 -0.19 -0.10 0.12 -0.01 -0.20 -0.04 -0.00 0.03 0.03 -0.01 0.02 0.15 0.00 0.48 -0.16 -0.44 0.17 -0.18 -0.34 -0.15 0.11 -0.01 -0.38 0.15 0.15 0.06 0.02 0.00 -0.00 0.02 -0.03 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.01 -0.03 -0.00 -0.00 -0.04 -0.06 0.00 0.01 -0.02 -0.01 -0.01 0.03 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 0.02 -0.00 0.15 0.54 0.23 -0.20 -0.02 0.58 0.07 0.22 -0.09 -0.05 -0.01 -0.25 0.01 0.01 0.17 -0.02 -0.15 0.03 -0.04 -0.12 -0.04 0.01 0.00 -0.14 0.05 0.08 0.03 -0.05 -0.04 -0.02 0.02 -0.06 -0.01 0.02 0.14 0.05 -0.00 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.19 -0.02 0.00 0.01 0.02 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.07 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.12 0.01 -0.03 -0.14 -0.05 0.05 0.01 -0.14 -0.04 -0.05 0.04 0.00 0.01 0.08 -0.01 -0.00 -0.04 -0.00 0.04 -0.00 -0.01 0.02 -0.00 0.01 -0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.27 -0.17 -0.00 -0.01 -0.00 0.11 0.83 0.27 0.00 0.00 -0.00 -0.04 0.01 0.10 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.04 -0.16 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.06 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.10 -0.03 0.00 0.00 0.00 0.02 0.04 0.02 -0.02 -0.00 0.06 0.01 -0.01 -0.01 0.00 -0.00 0.01 0.09 -0.02 0.21 -0.07 -0.24 0.09 0.06 0.07 0.04 -0.01 0.00 0.09 -0.00 -0.31 -0.14 0.00 -0.01 -0.00 -0.16 0.81 0.09 0.00 0.02 0.01 -0.00 0.01 0.09 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.11 0.14 0.10 -0.26 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.01 0.03 0.03 -0.00 -0.07 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.01 0.03 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.05 -0.19 -0.23 -0.21 0.42 0.02 0.03 0.02 -0.02 0.00 0.04 0.01 0.00 -0.00 0.01 -0.02 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.01 -0.00 0.04 0.00 0.01 -0.09 -0.01 0.04 -0.17 0.01 0.12 0.38 0.06 0.05 -0.19 0.08 0.18 0.53 -0.10 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.06 -0.30 0.05 0.04 -0.10 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.07 0.01 0.00 -0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.04 0.03 -0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.04 -0.14 0.50 -0.09 -0.08 0.16 -0.01 -0.01 -0.01 0.03 -0.00 -0.00 -0.00 0.02 -0.00 -0.01 -0.00 -0.01 0.00 0.01 0.01 -0.01 -0.02 0.01 -0.00 -0.01 0.00 -0.02 0.01 -0.02 0.01 -0.09 -0.00 0.00 -0.03 -0.00 -0.11 0.42 -0.04 0.05 0.14 0.02 -0.12 0.50 -0.21 0.07 0.20 -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 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.07 0.02 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.03 -0.05 -0.16 -0.01 -0.14 -0.06 -0.19 0.31 0.89 -0.05 0.01 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.04 -0.10 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 -0.02 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.12 -0.07 0.17 0.28 0.90 0.08 -0.02 -0.01 -0.03 0.06 0.16 -0.01 -0.04 -0.13 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.02 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.05 -0.07 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.02 -0.14 0.62 0.77 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.06 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 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 0.02 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.17 0.72 0.67 -0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.07 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.02 -0.01 -0.03 -0.00 -0.08 -0.03 -0.11 0.02 0.06 -0.00 -0.06 -0.18 0.01 0.03 0.01 0.04 -0.19 -0.05 0.27 0.32 0.85 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 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 -0.01 -0.01 -0.07 0.02 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.07 -0.04 0.11 0.03 0.09 0.01 -0.02 -0.01 -0.03 0.00 0.00 -0.00 0.29 0.88 -0.04 -0.15 -0.06 -0.21 -0.04 -0.01 0.06 0.07 0.18 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 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 0.04 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.06 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.00 -0.00 -0.00 -0.38 -0.12 -0.50 -0.05 -0.16 0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.02 0.00 -0.03 -0.03 -0.08 0.00 -0.00 0.00 -0.00 0.08 -0.30 0.67 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -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 -0.01 -0.00 0.00 0.00 -0.00 -0.01 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 -0.03 -0.01 0.04 -0.00 -0.02 -0.00 0.41 0.13 0.56 0.05 0.15 -0.01 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.02 0.03 0.07 -0.00 -0.00 -0.00 0.01 0.07 -0.28 0.61 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.05 0.04 -0.06 0.00 0.01 -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 -0.54 -0.23 0.76 -0.05 -0.21 -0.03 -0.03 -0.01 -0.04 -0.00 -0.01 0.00 -0.03 -0.11 0.01 0.01 0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.02 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.05 0.03 -0.06 -0.00 -0.01 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.02 -0.01 -0.04 0.00 0.00 0.01 0.00 0.01 0.00 0.02 -0.49 -0.11 0.71 -0.10 -0.28 -0.01 0.02 0.11 -0.37 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -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 0.01 0.02 -0.07 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.20 -0.05 0.30 -0.04 -0.11 -0.00 -0.05 -0.27 0.88 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.03 -0.06 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 -0.02 -0.00 0.02 0.01 0.04 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.07 0.23 -0.02 0.55 0.17 0.77 0.01 0.00 -0.02 0.00 0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.03 0.02 -0.07 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 -0.34 -0.21 0.91 0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.07 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.01 -0.06 1.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 17 17 17 17 17 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 17 17 17 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 34.96885 34.96885 34.96885 34.96885 34.96885 15.99491 15.99491 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 431.92479 1.0 -0.00256 -0.00129 0.00258 0.99978 0.02103 0.00123 -0.02104 0.99978 asymmetric 1 0.01728 0.00432 0.00397 0.36015 0.09008 0.08273 674779.8 36.38 46.27 58.31 65.74 75.24 94.93 103.14 119.26 166.40 188.65 203.29 250.11 263.56 284.09 293.28 302.72 304.23 331.18 342.48 365.74 403.69 416.79 430.92 444.13 481.14 495.93 520.18 534.40 572.91 585.00 630.95 637.88 700.30 780.43 797.91 831.47 836.87 863.76 891.00 969.71 1045.19 1055.55 1072.00 1077.68 1123.44 1149.50 1202.80 1234.19 1259.53 1356.10 1433.06 1444.86 1462.60 1485.00 1495.22 1500.22 1509.52 1537.88 1547.55 1565.03 1649.03 1662.99 1698.16 1727.54 1746.47 1753.87 1810.64 1877.46 1930.76 1935.03 1937.40 1974.58 1997.06 2003.56 2022.52 2033.31 2038.40 2044.64 2052.71 2066.71 2141.27 2154.35 2162.40 2174.75 2192.88 2214.32 2442.98 2451.64 4302.11 4319.12 4335.17 4343.90 4364.66 4374.76 4425.90 4443.51 4451.78 4469.20 4474.77 4495.47 5164.22 5175.43 0.257010 0.280484 0.281428 0.201658 -3520.309602 -3520.286128 -3520.285184 -3520.364954 176.006 84.526 167.890 0.000 0.000 0.000 0.889 2.981 44.079 0.889 2.981 36.036 174.229 78.564 87.775 1 0.593 1.985 6.169 2 0.594 1.983 5.692 3 0.594 1.981 5.233 4 0.595 1.979 4.996 5 0.596 1.977 4.729 6 0.597 1.971 4.270 7 0.598 1.968 4.107 8 0.600 1.961 3.821 9 0.608 1.936 3.172 10 0.612 1.922 2.930 11 0.615 1.912 2.786 12 0.627 1.875 2.394 13 0.631 1.863 2.296 14 0.637 1.843 2.157 15 0.640 1.834 2.098 16 0.643 1.825 2.040 17 0.643 1.823 2.031 18 0.652 1.795 1.878 19 0.656 1.782 1.818 20 0.665 1.756 1.701 21 0.680 1.710 1.530 22 0.686 1.693 1.476 23 0.692 1.675 1.420 24 0.698 1.657 1.369 25 0.716 1.607 1.239 26 0.723 1.586 1.190 27 0.736 1.551 1.115 28 0.743 1.531 1.074 29 0.764 1.474 0.969 30 0.771 1.456 0.939 31 0.799 1.386 0.831 32 0.803 1.376 0.816 33 0.843 1.279 0.692 34 0.898 1.156 0.560 35 0.910 1.130 0.535 36 0.934 1.079 0.489 37 0.938 1.071 0.482 38 0.958 1.031 0.449 39 0.979 0.991 0.418 0.175259e-92 -92.756320 -213.579319 0.288399e+26 25.459994 58.623802 0.487925e+10 9.688353 22.308257 0.100000e+01 0.000000 0.000000 0.352830e+09 8.547566 19.681498 0.167523e+08 7.224074 16.634046 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -3520.566612 1.49E-9 1.621E-5 0.2570101 0.2804841 -3520.2861279 -3520.2851837 -3520.3649537 -8.6454147,-12.0042679,20.6496827,2.8769039,1.1844046,9.4272313 C01 [X(C10H14Cl6N4O2)] -0.9451957 1.2034855 -2.5066041 -0.1726473 -0.1108205 -0.0798116 -0.0655182 -0.5102156 -0.3714951 -0.0741862 -0.4008802 -0.6905182 -0.7200267 0.4345311 0.0243562 0.4858129 -0.6103644 -0.0028511 0.0019108 -0.0032036 -0.1854077 -0.2212546 -0.0334209 -0.009572 -0.0447696 -0.4128966 0.3543049 -0.0035815 0.3505322 -0.7843045 -0.1648446 -0.0046249 -0.0490923 -0.0273095 -0.378517 -0.3242294 -0.06939 -0.326418 -0.776145 -0.1943238 0.0105492 0.0224066 0.0348627 -0.5355106 0.3848506 0.0155618 0.3692043 -0.6685271 -0.8966174 -0.4078895 -0.0303918 -0.4295234 -0.4520845 -0.0039281 0.0043451 -0.0116211 -0.1837473 -0.5601733 -0.0642641 0.0080218 -0.0850335 -1.2055777 0.2626761 0.1141242 0.9095098 -1.2953609 -0.8418988 0.5169879 -0.2260719 0.3056845 -1.2353331 0.1237844 -0.4582097 0.7170215 -0.9772704 -1.3791317 0.0404235 0.0391551 0.1400274 -0.7498739 -0.0627996 -0.0076912 -0.0818973 -0.642168 -1.2661656 -0.0847906 -0.0281773 -0.1891845 -0.6907243 -0.0678164 0.0122652 -0.1121775 -0.7297132 -0.8425961 -0.3333341 0.0309893 -0.128296 -1.8089242 0.0918857 0.1058682 -0.1247337 -0.498385 -0.9504199 0.514478 0.0328075 0.3366255 -1.6085817 -0.2217117 -0.0396557 -0.3544909 -0.5167074 0.2147677 -0.0463279 -0.3125463 0.0024251 0.3144942 0.0014333 -0.4361542 0.0306624 0.4267048 0.4808008 -0.0346398 0.2819945 -0.0779708 0.4630237 -0.1196308 0.4230098 -0.0860206 0.3761252 0.30542 -0.170007 0.271897 -0.1883961 0.2266247 -0.0307045 0.4310499 -0.0542166 0.4121661 0.4787409 0.0522172 -0.2769284 0.0518305 0.3126943 0.0890846 -0.4429582 0.0616606 0.504395 1.4710694 0.0189644 -0.0731615 -0.1281654 0.6874358 0.3286675 -0.0450197 0.6854297 0.0589637 1.2987492 0.0263607 -0.013538 0.0248789 0.5799502 0.3481808 -0.0791706 0.6112344 0.2739484 0.8583138 -0.3785659 0.0812912 -0.4983187 1.4867627 -0.0099524 0.1462241 -0.0242288 1.6855443 1.1011223 0.4777906 0.0637428 0.5710047 1.3292112 -0.1176306 0.034535 -0.1031509 1.6429468 0.3163278 0.3468808 -0.050951 0.3126756 2.3104357 -0.4636018 -0.1212542 -1.0534238 1.3935388 0.8203609 -0.9798014 0.3373711 -0.7587677 2.2061059 -0.0369751 0.5150889 -0.5663642 1.0405809 -0.0342684 0.0509638 -0.1209142 0.0345925 0.061216 0.0623806 -0.0714318 0.048788 -0.0627751 -0.0126413 0.0174184 0.0969449 0.0801964 -0.1776237 -0.1344424 0.1183972 -0.0210996 -0.0326922 -0.0582058 -0.0175612 0.1345648 -0.0106724 0.090681 0.0168182 0.0764028 0.0161453 -0.0740633 -0.0321578 0.0489145 -0.0698435 0.1205289 -0.1389452 0.0288065 -0.0566513 -0.0689723 0.0066439 -0.0271016 0.108322 -0.0482316 0.0837952 -0.1604106 -0.0071292 -0.0292532 -0.0823618 0.0665307 -0.0205414 -0.0411238 0.108792 -0.0120322 0.1002713 -0.0292197 0.0751677 0.0150321 -0.0872918 -0.0565711 0.0020158 -0.1251796 0.0140671 0.0746145 0.0708577 -0.0686172 0.0323316 -0.0491682 -0.0237181 0.0949891 0.0915378 0.0754692 -0.1505469 -0.0903518 0.0617232 -0.0289279 0.0470517 0.0206916 -0.0155893 0.0243203 0.0345367 0.1251498 0.0342135 -0.0720239 -0.0321116 0.056013 0.0070124 0.0125812 -0.0260733 -0.0403492 0.0451012 0.0554546 0.0848299 -0.0250553 0.0185657 0.4296181 -0.0165426 -0.0138429 -0.0291054 0.1682872 0.0253979 -0.0378811 -0.0560761 0.2796315 0.4035737 -0.0155783 -0.0091872 0.0239151 0.2009657 0.0048022 -0.0022674 -0.0662203 0.2686361 0.1509612 -0.0341793 -0.0369419 -0.0334021 0.0071429 -0.1035509 -0.0306057 -0.0849849 -0.1432815 0.1177755 0.014673 -0.0497366 0.0138857 0.0359623 -0.0855786 -0.0745009 -0.078915 -0.1604601 306.1638234|-3.1267475|308.8077854|4.4858579|0.9897367|293.5620059 -0.000001082 0.000016992 -0.000017701 -0.000003918 0.000008468 0.000007747 0.000001215 -0.000006657 -0.000027096 -0.000006080 0.000022022 -0.000021864 0.000003963 -0.000008169 -0.000026164 -0.000003685 0.000005011 -0.000000814 -0.000006564 0.000008332 0.000021025 -0.000005892 0.000000976 0.000024937 0.000020423 -0.000015045 -0.000009898 -0.000023961 -0.000019925 -0.000006515 -0.000013716 -0.000014148 0.000012132 -0.000010811 -0.000046795 0.000019812 0.000011991 -0.000011412 -0.000022659 -0.000007577 -0.000004008 -0.000021398 0.000000877 0.000000384 0.000014492 -0.000010247 0.000028997 0.000003276 0.000011371 0.000040978 -0.000016017 0.000010225 0.000057894 -0.000005026 -0.000006439 -0.000021623 0.000009700 0.000001936 -0.000013252 -0.000000458 0.000014741 -0.000007202 0.000026836 0.000016850 0.000002985 0.000024098 0.000002343 -0.000016053 -0.000009173 -0.000001735 -0.000011428 0.000003696 -0.000003428 0.000026823 -0.000005441 -0.000003739 0.000019281 0.000005970 -0.000003437 -0.000003667 -0.000027474 0.000001745 -0.000015221 -0.000014499 -0.000001921 0.000026162 -0.000006936 0.000000665 0.000016762 -0.000023797 0.000001927 0.000009502 0.000011297 -0.000001708 -0.000004158 0.000010898 0.000007213 -0.000017943 0.000009781 0.000011020 -0.000012037 0.000000910 -0.000001530 -0.000016127 0.000029920 -0.000001035 -0.000026698 0.000026403 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 17-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C10H14Cl6N4O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/octanol/CONF6/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triforine_RS CONF6 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 3016.8696726138 36 36 36 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 -0.0611308905 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.928187 0.000000 2.937047 2.941496 0.000000 7.932618 9.294369 8.383683 0.000000 8.449037 9.398425 7.855744 2.935367 0.000000 9.894615 10.559209 9.737722 2.928445 2.944512 0.000000 5.168157 3.927657 5.268405 7.191780 7.554235 7.727119 0.000000 7.827218 7.314552 7.487764 5.364463 5.354915 4.588826 3.751600 0.000000 3.051905 4.067932 3.227247 5.372290 5.560842 6.963352 3.813969 5.180940 0.000000 5.880751 6.601048 5.782436 3.051985 3.187417 4.073876 4.538575 3.424534 2.896415 0.000000 4.049901 3.035464 3.184829 6.991340 6.727712 7.764669 2.289780 4.542659 2.463038 4.011791 0.000000 7.997624 8.047199 7.354591 4.041307 3.171039 3.037857 5.230416 2.285836 4.984129 2.456215 5.071822 0.000000 5.529351 5.937912 4.751034 4.320609 3.526630 5.019960 4.382318 3.764577 2.514452 1.468101 3.206588 2.755637 0.000000 4.225184 5.027430 3.463413 5.034666 4.499646 6.323914 4.556901 5.039104 1.468062 2.463917 2.884995 4.281229 1.533270 0.000000 5.112932 5.883893 5.644534 3.585049 4.563326 4.984342 3.725354 3.549832 2.488558 1.474212 3.677974 3.488865 2.443997 2.863411 0.000000 3.712594 5.028359 4.638315 4.378749 5.301065 6.264068 4.003357 4.903954 1.468756 2.452199 3.455094 4.774777 2.873186 2.409995 1.525737 0.000000 2.751664 2.764301 2.801326 6.559060 6.708387 7.873036 2.858604 5.217835 1.440202 3.856932 1.453718 5.551330 3.327144 2.514829 3.234844 2.459424 0.000000 7.283237 7.794645 7.105634 2.741689 2.789567 2.765285 5.165096 2.834980 4.308780 1.449373 5.028617 1.453497 2.478318 3.800853 2.444779 3.762193 5.119421 0.000000 1.798512 1.809445 1.809448 7.845417 7.904898 9.333442 4.000798 6.742832 2.488477 5.271229 2.467860 7.020886 4.599019 3.444140 4.694788 3.624986 1.571110 6.601388 0.000000 8.211889 9.082732 8.085398 1.797467 1.810453 1.808611 6.690150 4.241727 5.297238 2.483281 6.400908 2.460433 3.481105 4.632349 3.555758 4.651865 6.339537 1.563702 7.726731 0.000000 5.033158 3.633658 4.476335 7.239585 7.139304 7.677230 1.224831 3.811540 3.457169 4.324668 1.354106 4.923944 3.784185 3.914228 3.855806 4.044703 2.467293 5.039634 3.561552 6.549705 0.000000 8.172101 7.771484 7.497389 5.132326 4.519431 4.005660 4.564242 1.225745 5.315891 3.241022 4.810681 1.351991 3.379521 4.829433 3.861565 5.184838 5.540415 2.455495 7.029712 3.695854 4.327393 0.000000 6.350765 6.792621 5.258134 4.405852 2.863908 4.799716 5.366375 4.269448 3.421990 2.103130 4.070264 2.721915 1.091072 2.139332 3.381519 3.822345 4.285634 2.701778 5.416059 3.329364 4.669470 3.581554 0.000000 5.728329 5.582341 4.747317 5.105197 4.288934 5.390052 3.668107 3.136651 2.860888 2.125874 2.613793 2.648541 1.097593 2.167887 2.778997 3.357155 3.188538 2.811345 4.522426 4.089267 2.950663 2.825625 1.768237 0.000000 5.759432 6.729746 6.624695 3.066922 4.739725 4.699710 4.422258 3.894062 3.415211 2.098574 4.706154 3.867093 3.375973 3.837300 1.091953 2.145461 4.180309 2.613367 5.580223 3.437327 4.758290 4.292724 4.183870 3.767391 0.000000 5.244935 5.471800 5.667547 4.467650 5.261671 5.390199 2.736460 2.875416 2.793195 2.135147 3.174922 3.486586 2.761372 3.295088 1.099537 2.163797 3.033361 2.805688 4.579092 4.185804 3.014417 3.454435 3.770802 2.646527 1.774460 0.000000 4.474807 5.789206 3.928951 4.712885 4.184946 6.319074 5.556645 5.804809 2.072954 2.757667 3.942040 4.734397 2.153413 1.094606 3.287054 2.681538 3.359976 4.068094 4.070018 4.543136 4.987564 5.509086 2.409471 3.058976 4.070877 3.983576 0.000000 4.322806 4.755352 2.789772 6.031822 5.110969 7.095624 4.806577 5.541669 2.114081 3.399217 2.758196 4.823869 2.154417 1.089399 3.846649 3.363867 2.681318 4.615024 3.263890 5.467499 3.939287 5.255229 2.481893 2.450500 4.868307 4.095858 1.754033 0.000000 3.375569 4.742410 4.917128 5.077261 6.320661 7.024359 3.865983 5.351390 2.103202 3.399569 3.729225 5.593594 3.871729 3.357783 2.157530 1.091040 2.580561 4.580176 3.569202 5.514231 4.171304 5.838177 4.869246 4.188490 2.486160 2.476346 3.668287 4.193721 0.000000 4.014948 5.814059 5.045181 3.940551 5.022230 6.215314 5.097406 5.656554 2.082218 2.710404 4.392506 5.162341 3.249645 2.672230 2.152299 1.095087 3.330945 3.991650 4.253552 4.521496 5.092073 5.801246 3.991227 3.995449 2.447465 3.063711 2.476293 3.674258 1.765150 0.000000 2.864406 2.829115 3.710282 6.639927 7.199850 8.012531 2.389823 5.156479 2.066340 4.133413 2.041897 5.830098 3.947665 3.352016 3.148141 2.450022 1.089815 5.296449 2.117275 6.568621 2.500578 5.702884 4.994081 3.765976 3.917826 2.780573 4.131022 3.704628 2.139662 3.431522 0.000000 7.508057 7.966893 7.651900 2.855383 3.709924 2.855003 4.990954 2.545193 4.695319 2.078743 5.324720 2.054181 3.289646 4.497619 2.415168 3.900177 5.371328 1.091472 6.907945 2.121788 5.120681 2.589121 3.711368 3.457983 2.236042 2.593167 4.826811 5.367929 4.505276 4.219853 5.326510 0.000000 4.492919 3.420538 2.891164 7.312464 6.635988 7.931703 3.158394 4.895525 2.874120 4.287357 1.011255 5.134545 3.178833 2.838825 4.276136 4.066214 2.141805 5.269118 2.800085 6.564020 2.027937 4.935275 3.822913 2.556438 5.352470 3.889005 3.877965 2.359407 4.507919 4.877325 2.961650 5.733701 0.000000 8.468136 8.532021 7.539527 4.395767 2.782399 3.144891 5.982647 3.153786 5.431476 3.002688 5.528554 1.011790 2.985811 4.486045 4.248259 5.388117 6.063198 2.145790 7.441803 2.658158 5.514173 2.025482 2.567657 2.963717 4.683210 4.345197 4.839892 4.889942 6.297448 5.674272 6.484536 2.940979 5.413908 0.000000 5.974557 4.308294 4.977126 7.768648 7.337952 7.829775 2.038226 3.760193 4.304317 4.820844 2.044899 4.911423 4.125836 4.465157 4.611771 4.967804 3.402407 5.335437 4.371918 6.848674 1.100040 4.142369 4.834429 3.119602 5.519126 3.761521 5.557807 4.327342 5.205019 5.976004 3.580629 5.480940 2.241426 5.392760 0.000000 8.889724 8.248023 7.902087 6.041124 5.001268 4.573380 5.146952 2.041407 6.069298 4.156154 5.273736 2.044385 4.014634 5.449253 4.879245 6.118908 6.196548 3.395890 7.603992 4.459705 4.758539 1.100564 4.021696 3.346324 5.375230 4.440915 6.155376 5.693830 6.797710 6.742766 6.448669 3.641570 5.231696 2.242233 4.321808 0.000000 C10H14Cl6N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3601465 0.0900815 0.0827317 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= 616 RedAO= T EigKep= 2.44D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 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= 622 622 622 622 622 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.56661201375 -3520.56661201 1 3.510966629406e+03 -1.436637252501e+04 4.318034354026e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774042520 LenY= 3773634838 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. PT888.100S Wed Nov 17 16:46:04 2021 GINC-BELVIS28 PAULAPLA 17-Nov-2021 0 Wavefunction triforine_RS CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3520.566612 RMSD=3.518e-09 Dipole=-0.9451957,1.2034856,-2.5066041 Quadrupole=-8.6454145,-12.0042684,20.6496829,2.8769037,1.1844044,9.4272319 PG=C01 [X(C10H14Cl6N4O2)] 0 4.1404206154 1.6724153432 1.5592484968 0 5.1857498879 -0.6703797305 0.1475550167 0 3.957281245 1.530615928 -1.3686517524 0 -3.7682512085 1.1369460671 1.8635787359 0 -3.8916741007 1.4486895931 -1.0525763891 0 -5.3725937256 -0.7248905904 0.2712723682 0 2.0200214244 -2.9464245787 0.6211287193 0 -1.6211226914 -3.325355694 -0.1992277224 0 1.4145592762 0.8167576589 0.4860976207 0 -1.3736053707 0.0514846644 0.313722417 0 2.3164878782 -1.1240096023 -0.7331249418 0 -2.7332419 -1.5029517427 -1.0159792727 0 -0.5876873995 0.2232580765 -0.9143435668 0 0.5835261134 1.1815863669 -0.667804883 0 -0.5434698794 -0.3751079315 1.4548600444 0 0.5777338535 0.6350225558 1.679387383 0 2.4785332398 -0.1404167241 0.3249784018 0 -2.6087551488 -0.6961288385 0.1865988869 0 3.8697588688 0.5713998409 0.1631273376 0 -3.848985433 0.249120649 0.3027657006 0 2.0732347496 -2.4337030027 -0.4899496866 0 -2.1985856956 -2.7412406625 -1.1090611755 0 -1.2167515294 0.6528173781 -1.6954939376 0 -0.2105653743 -0.7405464687 -1.2798160411 0 -1.1685638273 -0.416036178 2.3492559677 0 -0.1192597137 -1.3756581804 1.2877509003 0 0.1875117914 2.1836140528 -0.4747341346 0 1.1890569214 1.2497581961 -1.570841435 0 1.1999409605 0.320505542 2.5186161427 0 0.1434550158 1.6077326609 1.9332618295 0 2.5800678841 -0.7095491723 1.2488161043 0 -2.6999923767 -1.3778164416 1.0341175762 0 2.3100514635 -0.8224181358 -1.698339296 0 -3.0946411041 -1.0899724061 -1.8660129205 0 1.9236866057 -3.0118772513 -1.4137671345 0 -2.3388208551 -3.1873693728 -2.1053264641 Gaussian 16 17-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C10H14Cl6N4O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/octanol/CONF6/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triforine_RS CONF6 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 3016.8696726138 36 36 36 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 -0.0611308905 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.928187 0.000000 2.937047 2.941496 0.000000 7.932618 9.294369 8.383683 0.000000 8.449037 9.398425 7.855744 2.935367 0.000000 9.894615 10.559209 9.737722 2.928445 2.944512 0.000000 5.168157 3.927657 5.268405 7.191780 7.554235 7.727119 0.000000 7.827218 7.314552 7.487764 5.364463 5.354915 4.588826 3.751600 0.000000 3.051905 4.067932 3.227247 5.372290 5.560842 6.963352 3.813969 5.180940 0.000000 5.880751 6.601048 5.782436 3.051985 3.187417 4.073876 4.538575 3.424534 2.896415 0.000000 4.049901 3.035464 3.184829 6.991340 6.727712 7.764669 2.289780 4.542659 2.463038 4.011791 0.000000 7.997624 8.047199 7.354591 4.041307 3.171039 3.037857 5.230416 2.285836 4.984129 2.456215 5.071822 0.000000 5.529351 5.937912 4.751034 4.320609 3.526630 5.019960 4.382318 3.764577 2.514452 1.468101 3.206588 2.755637 0.000000 4.225184 5.027430 3.463413 5.034666 4.499646 6.323914 4.556901 5.039104 1.468062 2.463917 2.884995 4.281229 1.533270 0.000000 5.112932 5.883893 5.644534 3.585049 4.563326 4.984342 3.725354 3.549832 2.488558 1.474212 3.677974 3.488865 2.443997 2.863411 0.000000 3.712594 5.028359 4.638315 4.378749 5.301065 6.264068 4.003357 4.903954 1.468756 2.452199 3.455094 4.774777 2.873186 2.409995 1.525737 0.000000 2.751664 2.764301 2.801326 6.559060 6.708387 7.873036 2.858604 5.217835 1.440202 3.856932 1.453718 5.551330 3.327144 2.514829 3.234844 2.459424 0.000000 7.283237 7.794645 7.105634 2.741689 2.789567 2.765285 5.165096 2.834980 4.308780 1.449373 5.028617 1.453497 2.478318 3.800853 2.444779 3.762193 5.119421 0.000000 1.798512 1.809445 1.809448 7.845417 7.904898 9.333442 4.000798 6.742832 2.488477 5.271229 2.467860 7.020886 4.599019 3.444140 4.694788 3.624986 1.571110 6.601388 0.000000 8.211889 9.082732 8.085398 1.797467 1.810453 1.808611 6.690150 4.241727 5.297238 2.483281 6.400908 2.460433 3.481105 4.632349 3.555758 4.651865 6.339537 1.563702 7.726731 0.000000 5.033158 3.633658 4.476335 7.239585 7.139304 7.677230 1.224831 3.811540 3.457169 4.324668 1.354106 4.923944 3.784185 3.914228 3.855806 4.044703 2.467293 5.039634 3.561552 6.549705 0.000000 8.172101 7.771484 7.497389 5.132326 4.519431 4.005660 4.564242 1.225745 5.315891 3.241022 4.810681 1.351991 3.379521 4.829433 3.861565 5.184838 5.540415 2.455495 7.029712 3.695854 4.327393 0.000000 6.350765 6.792621 5.258134 4.405852 2.863908 4.799716 5.366375 4.269448 3.421990 2.103130 4.070264 2.721915 1.091072 2.139332 3.381519 3.822345 4.285634 2.701778 5.416059 3.329364 4.669470 3.581554 0.000000 5.728329 5.582341 4.747317 5.105197 4.288934 5.390052 3.668107 3.136651 2.860888 2.125874 2.613793 2.648541 1.097593 2.167887 2.778997 3.357155 3.188538 2.811345 4.522426 4.089267 2.950663 2.825625 1.768237 0.000000 5.759432 6.729746 6.624695 3.066922 4.739725 4.699710 4.422258 3.894062 3.415211 2.098574 4.706154 3.867093 3.375973 3.837300 1.091953 2.145461 4.180309 2.613367 5.580223 3.437327 4.758290 4.292724 4.183870 3.767391 0.000000 5.244935 5.471800 5.667547 4.467650 5.261671 5.390199 2.736460 2.875416 2.793195 2.135147 3.174922 3.486586 2.761372 3.295088 1.099537 2.163797 3.033361 2.805688 4.579092 4.185804 3.014417 3.454435 3.770802 2.646527 1.774460 0.000000 4.474807 5.789206 3.928951 4.712885 4.184946 6.319074 5.556645 5.804809 2.072954 2.757667 3.942040 4.734397 2.153413 1.094606 3.287054 2.681538 3.359976 4.068094 4.070018 4.543136 4.987564 5.509086 2.409471 3.058976 4.070877 3.983576 0.000000 4.322806 4.755352 2.789772 6.031822 5.110969 7.095624 4.806577 5.541669 2.114081 3.399217 2.758196 4.823869 2.154417 1.089399 3.846649 3.363867 2.681318 4.615024 3.263890 5.467499 3.939287 5.255229 2.481893 2.450500 4.868307 4.095858 1.754033 0.000000 3.375569 4.742410 4.917128 5.077261 6.320661 7.024359 3.865983 5.351390 2.103202 3.399569 3.729225 5.593594 3.871729 3.357783 2.157530 1.091040 2.580561 4.580176 3.569202 5.514231 4.171304 5.838177 4.869246 4.188490 2.486160 2.476346 3.668287 4.193721 0.000000 4.014948 5.814059 5.045181 3.940551 5.022230 6.215314 5.097406 5.656554 2.082218 2.710404 4.392506 5.162341 3.249645 2.672230 2.152299 1.095087 3.330945 3.991650 4.253552 4.521496 5.092073 5.801246 3.991227 3.995449 2.447465 3.063711 2.476293 3.674258 1.765150 0.000000 2.864406 2.829115 3.710282 6.639927 7.199850 8.012531 2.389823 5.156479 2.066340 4.133413 2.041897 5.830098 3.947665 3.352016 3.148141 2.450022 1.089815 5.296449 2.117275 6.568621 2.500578 5.702884 4.994081 3.765976 3.917826 2.780573 4.131022 3.704628 2.139662 3.431522 0.000000 7.508057 7.966893 7.651900 2.855383 3.709924 2.855003 4.990954 2.545193 4.695319 2.078743 5.324720 2.054181 3.289646 4.497619 2.415168 3.900177 5.371328 1.091472 6.907945 2.121788 5.120681 2.589121 3.711368 3.457983 2.236042 2.593167 4.826811 5.367929 4.505276 4.219853 5.326510 0.000000 4.492919 3.420538 2.891164 7.312464 6.635988 7.931703 3.158394 4.895525 2.874120 4.287357 1.011255 5.134545 3.178833 2.838825 4.276136 4.066214 2.141805 5.269118 2.800085 6.564020 2.027937 4.935275 3.822913 2.556438 5.352470 3.889005 3.877965 2.359407 4.507919 4.877325 2.961650 5.733701 0.000000 8.468136 8.532021 7.539527 4.395767 2.782399 3.144891 5.982647 3.153786 5.431476 3.002688 5.528554 1.011790 2.985811 4.486045 4.248259 5.388117 6.063198 2.145790 7.441803 2.658158 5.514173 2.025482 2.567657 2.963717 4.683210 4.345197 4.839892 4.889942 6.297448 5.674272 6.484536 2.940979 5.413908 0.000000 5.974557 4.308294 4.977126 7.768648 7.337952 7.829775 2.038226 3.760193 4.304317 4.820844 2.044899 4.911423 4.125836 4.465157 4.611771 4.967804 3.402407 5.335437 4.371918 6.848674 1.100040 4.142369 4.834429 3.119602 5.519126 3.761521 5.557807 4.327342 5.205019 5.976004 3.580629 5.480940 2.241426 5.392760 0.000000 8.889724 8.248023 7.902087 6.041124 5.001268 4.573380 5.146952 2.041407 6.069298 4.156154 5.273736 2.044385 4.014634 5.449253 4.879245 6.118908 6.196548 3.395890 7.603992 4.459705 4.758539 1.100564 4.021696 3.346324 5.375230 4.440915 6.155376 5.693830 6.797710 6.742766 6.448669 3.641570 5.231696 2.242233 4.321808 0.000000 C10H14Cl6N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3601465 0.0900815 0.0827317 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= 616 RedAO= T EigKep= 2.44D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 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= 622 622 622 622 622 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.56661201375 -3520.56661201 1 3.510966629406e+03 -1.436637252501e+04 4.318034354026e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774042520 LenY= 3773634838 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 3.9433 314.41 0.0355 0.000 109 111 0.17070 110 111 0.64485 110 112 0.21513 -3520.42169727 2 Singlet-A 3.9670 312.54 0.0091 0.000 109 112 -0.14897 110 111 -0.21265 110 112 0.64979 3 Singlet-A 4.4920 276.01 0.0104 0.000 109 111 0.67657 110 111 -0.19231 4 Singlet-A 4.6243 268.12 0.0033 0.000 109 112 0.68194 110 112 0.17084 5 Singlet-A 4.8217 257.14 0.0128 0.000 109 114 -0.15806 110 113 0.59705 110 114 0.33218 6 Singlet-A 4.8566 255.29 0.0061 0.000 109 113 -0.19888 110 113 -0.31974 110 114 0.59338 7 Singlet-A 4.9232 251.84 0.0097 0.000 109 115 0.16666 109 116 -0.12184 110 115 0.64943 110 116 0.15663 8 Singlet-A 4.9566 250.14 0.0045 0.000 109 115 -0.14866 109 116 -0.13615 110 115 -0.14437 110 116 0.65608 9 Singlet-A 5.2060 238.16 0.0169 0.000 109 114 -0.12845 109 117 0.12864 110 117 0.66626 10 Singlet-A 5.3378 232.27 0.0209 0.000 109 113 -0.11978 109 114 -0.15365 110 118 0.62894 110 119 0.11201 PT42823.800S Wed Nov 17 17:30:48 2021 GINC-BELVIS28 PAULAPLA 17-Nov-2021 0 Electronic spectrum triforine_RS CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3520.566612 RMSD=3.412e-09 PG=C01 [X(C10H14Cl6N4O2)] 0 4.1404206154 1.6724153432 1.5592484968 0 5.1857498879 -0.6703797305 0.1475550167 0 3.957281245 1.530615928 -1.3686517524 0 -3.7682512085 1.1369460671 1.8635787359 0 -3.8916741007 1.4486895931 -1.0525763891 0 -5.3725937256 -0.7248905904 0.2712723682 0 2.0200214244 -2.9464245787 0.6211287193 0 -1.6211226914 -3.325355694 -0.1992277224 0 1.4145592762 0.8167576589 0.4860976207 0 -1.3736053707 0.0514846644 0.313722417 0 2.3164878782 -1.1240096023 -0.7331249418 0 -2.7332419 -1.5029517427 -1.0159792727 0 -0.5876873995 0.2232580765 -0.9143435668 0 0.5835261134 1.1815863669 -0.667804883 0 -0.5434698794 -0.3751079315 1.4548600444 0 0.5777338535 0.6350225558 1.679387383 0 2.4785332398 -0.1404167241 0.3249784018 0 -2.6087551488 -0.6961288385 0.1865988869 0 3.8697588688 0.5713998409 0.1631273376 0 -3.848985433 0.249120649 0.3027657006 0 2.0732347496 -2.4337030027 -0.4899496866 0 -2.1985856956 -2.7412406625 -1.1090611755 0 -1.2167515294 0.6528173781 -1.6954939376 0 -0.2105653743 -0.7405464687 -1.2798160411 0 -1.1685638273 -0.416036178 2.3492559677 0 -0.1192597137 -1.3756581804 1.2877509003 0 0.1875117914 2.1836140528 -0.4747341346 0 1.1890569214 1.2497581961 -1.570841435 0 1.1999409605 0.320505542 2.5186161427 0 0.1434550158 1.6077326609 1.9332618295 0 2.5800678841 -0.7095491723 1.2488161043 0 -2.6999923767 -1.3778164416 1.0341175762 0 2.3100514635 -0.8224181358 -1.698339296 0 -3.0946411041 -1.0899724061 -1.8660129205 0 1.9236866057 -3.0118772513 -1.4137671345 0 -2.3388208551 -3.1873693728 -2.1053264641 Gaussian 16 17-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C10H14Cl6N4O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/octanol/CONF6/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triforine_RS CONF6 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1164 A 1032 A 1032 1532 1164 110 110 3016.8696726138 36 36 36 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 -0.0611308905 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.928187 0.000000 2.937047 2.941496 0.000000 7.932618 9.294369 8.383683 0.000000 8.449037 9.398425 7.855744 2.935367 0.000000 9.894615 10.559209 9.737722 2.928445 2.944512 0.000000 5.168157 3.927657 5.268405 7.191780 7.554235 7.727119 0.000000 7.827218 7.314552 7.487764 5.364463 5.354915 4.588826 3.751600 0.000000 3.051905 4.067932 3.227247 5.372290 5.560842 6.963352 3.813969 5.180940 0.000000 5.880751 6.601048 5.782436 3.051985 3.187417 4.073876 4.538575 3.424534 2.896415 0.000000 4.049901 3.035464 3.184829 6.991340 6.727712 7.764669 2.289780 4.542659 2.463038 4.011791 0.000000 7.997624 8.047199 7.354591 4.041307 3.171039 3.037857 5.230416 2.285836 4.984129 2.456215 5.071822 0.000000 5.529351 5.937912 4.751034 4.320609 3.526630 5.019960 4.382318 3.764577 2.514452 1.468101 3.206588 2.755637 0.000000 4.225184 5.027430 3.463413 5.034666 4.499646 6.323914 4.556901 5.039104 1.468062 2.463917 2.884995 4.281229 1.533270 0.000000 5.112932 5.883893 5.644534 3.585049 4.563326 4.984342 3.725354 3.549832 2.488558 1.474212 3.677974 3.488865 2.443997 2.863411 0.000000 3.712594 5.028359 4.638315 4.378749 5.301065 6.264068 4.003357 4.903954 1.468756 2.452199 3.455094 4.774777 2.873186 2.409995 1.525737 0.000000 2.751664 2.764301 2.801326 6.559060 6.708387 7.873036 2.858604 5.217835 1.440202 3.856932 1.453718 5.551330 3.327144 2.514829 3.234844 2.459424 0.000000 7.283237 7.794645 7.105634 2.741689 2.789567 2.765285 5.165096 2.834980 4.308780 1.449373 5.028617 1.453497 2.478318 3.800853 2.444779 3.762193 5.119421 0.000000 1.798512 1.809445 1.809448 7.845417 7.904898 9.333442 4.000798 6.742832 2.488477 5.271229 2.467860 7.020886 4.599019 3.444140 4.694788 3.624986 1.571110 6.601388 0.000000 8.211889 9.082732 8.085398 1.797467 1.810453 1.808611 6.690150 4.241727 5.297238 2.483281 6.400908 2.460433 3.481105 4.632349 3.555758 4.651865 6.339537 1.563702 7.726731 0.000000 5.033158 3.633658 4.476335 7.239585 7.139304 7.677230 1.224831 3.811540 3.457169 4.324668 1.354106 4.923944 3.784185 3.914228 3.855806 4.044703 2.467293 5.039634 3.561552 6.549705 0.000000 8.172101 7.771484 7.497389 5.132326 4.519431 4.005660 4.564242 1.225745 5.315891 3.241022 4.810681 1.351991 3.379521 4.829433 3.861565 5.184838 5.540415 2.455495 7.029712 3.695854 4.327393 0.000000 6.350765 6.792621 5.258134 4.405852 2.863908 4.799716 5.366375 4.269448 3.421990 2.103130 4.070264 2.721915 1.091072 2.139332 3.381519 3.822345 4.285634 2.701778 5.416059 3.329364 4.669470 3.581554 0.000000 5.728329 5.582341 4.747317 5.105197 4.288934 5.390052 3.668107 3.136651 2.860888 2.125874 2.613793 2.648541 1.097593 2.167887 2.778997 3.357155 3.188538 2.811345 4.522426 4.089267 2.950663 2.825625 1.768237 0.000000 5.759432 6.729746 6.624695 3.066922 4.739725 4.699710 4.422258 3.894062 3.415211 2.098574 4.706154 3.867093 3.375973 3.837300 1.091953 2.145461 4.180309 2.613367 5.580223 3.437327 4.758290 4.292724 4.183870 3.767391 0.000000 5.244935 5.471800 5.667547 4.467650 5.261671 5.390199 2.736460 2.875416 2.793195 2.135147 3.174922 3.486586 2.761372 3.295088 1.099537 2.163797 3.033361 2.805688 4.579092 4.185804 3.014417 3.454435 3.770802 2.646527 1.774460 0.000000 4.474807 5.789206 3.928951 4.712885 4.184946 6.319074 5.556645 5.804809 2.072954 2.757667 3.942040 4.734397 2.153413 1.094606 3.287054 2.681538 3.359976 4.068094 4.070018 4.543136 4.987564 5.509086 2.409471 3.058976 4.070877 3.983576 0.000000 4.322806 4.755352 2.789772 6.031822 5.110969 7.095624 4.806577 5.541669 2.114081 3.399217 2.758196 4.823869 2.154417 1.089399 3.846649 3.363867 2.681318 4.615024 3.263890 5.467499 3.939287 5.255229 2.481893 2.450500 4.868307 4.095858 1.754033 0.000000 3.375569 4.742410 4.917128 5.077261 6.320661 7.024359 3.865983 5.351390 2.103202 3.399569 3.729225 5.593594 3.871729 3.357783 2.157530 1.091040 2.580561 4.580176 3.569202 5.514231 4.171304 5.838177 4.869246 4.188490 2.486160 2.476346 3.668287 4.193721 0.000000 4.014948 5.814059 5.045181 3.940551 5.022230 6.215314 5.097406 5.656554 2.082218 2.710404 4.392506 5.162341 3.249645 2.672230 2.152299 1.095087 3.330945 3.991650 4.253552 4.521496 5.092073 5.801246 3.991227 3.995449 2.447465 3.063711 2.476293 3.674258 1.765150 0.000000 2.864406 2.829115 3.710282 6.639927 7.199850 8.012531 2.389823 5.156479 2.066340 4.133413 2.041897 5.830098 3.947665 3.352016 3.148141 2.450022 1.089815 5.296449 2.117275 6.568621 2.500578 5.702884 4.994081 3.765976 3.917826 2.780573 4.131022 3.704628 2.139662 3.431522 0.000000 7.508057 7.966893 7.651900 2.855383 3.709924 2.855003 4.990954 2.545193 4.695319 2.078743 5.324720 2.054181 3.289646 4.497619 2.415168 3.900177 5.371328 1.091472 6.907945 2.121788 5.120681 2.589121 3.711368 3.457983 2.236042 2.593167 4.826811 5.367929 4.505276 4.219853 5.326510 0.000000 4.492919 3.420538 2.891164 7.312464 6.635988 7.931703 3.158394 4.895525 2.874120 4.287357 1.011255 5.134545 3.178833 2.838825 4.276136 4.066214 2.141805 5.269118 2.800085 6.564020 2.027937 4.935275 3.822913 2.556438 5.352470 3.889005 3.877965 2.359407 4.507919 4.877325 2.961650 5.733701 0.000000 8.468136 8.532021 7.539527 4.395767 2.782399 3.144891 5.982647 3.153786 5.431476 3.002688 5.528554 1.011790 2.985811 4.486045 4.248259 5.388117 6.063198 2.145790 7.441803 2.658158 5.514173 2.025482 2.567657 2.963717 4.683210 4.345197 4.839892 4.889942 6.297448 5.674272 6.484536 2.940979 5.413908 0.000000 5.974557 4.308294 4.977126 7.768648 7.337952 7.829775 2.038226 3.760193 4.304317 4.820844 2.044899 4.911423 4.125836 4.465157 4.611771 4.967804 3.402407 5.335437 4.371918 6.848674 1.100040 4.142369 4.834429 3.119602 5.519126 3.761521 5.557807 4.327342 5.205019 5.976004 3.580629 5.480940 2.241426 5.392760 0.000000 8.889724 8.248023 7.902087 6.041124 5.001268 4.573380 5.146952 2.041407 6.069298 4.156154 5.273736 2.044385 4.014634 5.449253 4.879245 6.118908 6.196548 3.395890 7.603992 4.459705 4.758539 1.100564 4.021696 3.346324 5.375230 4.440915 6.155376 5.693830 6.797710 6.742766 6.448669 3.641570 5.231696 2.242233 4.321808 0.000000 C10H14Cl6N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3601465 0.0900815 0.0827317 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= 1032 RedAO= T EigKep= 1.51D-06 NBF= 1032 NBsUse= 1032 1.00D-06 EigRej= -1.00D+00 NBFU= 1032 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= 1139 1139 1139 1139 1139 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.57028363810 -3520.64115955015 -0.070875912047 -3520.63893931822 0.002220231933 -3520.64225697344 -0.003317655229 -3520.64231137390 -0.000054400459 -3520.64231502715 -0.000003653250 -3520.64231663444 -0.000001607283 -3520.64231667735 -0.000000042913 -3520.64231668290 -0.000000005552 -3520.64231668326 -0.000000000363 -3520.64231668335 -0.000000000085 -3520.64231668310 0.000000000247 -3520.64231668285 0.000000000246 -3520.64231668 13 3.510698575771e+03 -1.436678457815e+04 4.318638756135e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772134748 LenY= 3770778688 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. PT42125.600S Wed Nov 17 18:14:46 2021 GINC-BELVIS28 PAULAPLA 17-Nov-2021 0 Single Point triforine_RS CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3520.6423167 RMSD=2.008e-09 Dipole=-0.9265357,1.2630604,-2.4748983 Quadrupole=-8.0724836,-11.9997443,20.0722279,2.8313326,1.104727,9.2619628 PG=C01 [X(C10H14Cl6N4O2)] 0 4.1404206154 1.6724153432 1.5592484968 0 5.1857498879 -0.6703797305 0.1475550167 0 3.957281245 1.530615928 -1.3686517524 0 -3.7682512085 1.1369460671 1.8635787359 0 -3.8916741007 1.4486895931 -1.0525763891 0 -5.3725937256 -0.7248905904 0.2712723682 0 2.0200214244 -2.9464245787 0.6211287193 0 -1.6211226914 -3.325355694 -0.1992277224 0 1.4145592762 0.8167576589 0.4860976207 0 -1.3736053707 0.0514846644 0.313722417 0 2.3164878782 -1.1240096023 -0.7331249418 0 -2.7332419 -1.5029517427 -1.0159792727 0 -0.5876873995 0.2232580765 -0.9143435668 0 0.5835261134 1.1815863669 -0.667804883 0 -0.5434698794 -0.3751079315 1.4548600444 0 0.5777338535 0.6350225558 1.679387383 0 2.4785332398 -0.1404167241 0.3249784018 0 -2.6087551488 -0.6961288385 0.1865988869 0 3.8697588688 0.5713998409 0.1631273376 0 -3.848985433 0.249120649 0.3027657006 0 2.0732347496 -2.4337030027 -0.4899496866 0 -2.1985856956 -2.7412406625 -1.1090611755 0 -1.2167515294 0.6528173781 -1.6954939376 0 -0.2105653743 -0.7405464687 -1.2798160411 0 -1.1685638273 -0.416036178 2.3492559677 0 -0.1192597137 -1.3756581804 1.2877509003 0 0.1875117914 2.1836140528 -0.4747341346 0 1.1890569214 1.2497581961 -1.570841435 0 1.1999409605 0.320505542 2.5186161427 0 0.1434550158 1.6077326609 1.9332618295 0 2.5800678841 -0.7095491723 1.2488161043 0 -2.6999923767 -1.3778164416 1.0341175762 0 2.3100514635 -0.8224181358 -1.698339296 0 -3.0946411041 -1.0899724061 -1.8660129205 0 1.9236866057 -3.0118772513 -1.4137671345 0 -2.3388208551 -3.1873693728 -2.1053264641