Gaussian 16 GINC-BELVIS24 PAULAPLA Optimization flutriafol CONF7 octanol EM64L-G16RevC.01 3-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 78 78 562 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C16H13F2N3O)] C1[X(C16H13F2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 288.1875063999998 0 1 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2499853/Gau-25614.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2499853/" chk=/home/paulapla/almacen/ADAMA/censo_results/flutriafol/octanol/CONF7/opt-b3l #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 flutriafol CONF7 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 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 21 22 13 20 7 28 5 8 19 22 19 22 8 9 10 23 24 11 12 13 14 15 25 16 26 17 18 27 20 29 20 30 21 31 21 32 33 34 35 1.3454 1.342 1.4036 0.973 1.3359 1.4484 1.3322 1.3093 1.3128 1.3439 1.5444 1.5315 1.5285 1.0916 1.0864 1.3914 1.3942 1.3899 1.3945 1.3883 1.0804 1.3855 1.0815 1.3802 1.3874 1.0796 1.3785 1.0821 1.3806 1.0822 1.3855 1.0823 1.3857 1.0816 1.079 1.0817 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 8 4 19 3 3 3 8 8 9 4 4 4 7 7 23 7 7 11 7 7 13 9 9 15 9 9 16 1 1 10 10 10 18 11 11 20 12 12 20 13 13 21 14 14 21 4 4 6 2 2 15 17 17 18 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 28 8 19 19 22 22 8 9 10 9 10 10 7 23 24 23 24 24 11 12 12 13 14 14 15 25 25 16 26 26 10 17 17 18 27 27 20 29 29 20 30 30 21 31 31 21 32 32 6 33 33 15 16 16 18 34 34 6 35 35 107.7226 121.2977 109.4694 129.2309 103.0915 102.818 108.5375 109.6357 106.2026 113.3738 109.1357 109.6989 112.0285 109.1742 106.9854 108.1272 113.1284 107.2436 123.6825 118.1792 118.1331 122.898 120.9358 116.1586 121.2939 121.5503 117.1556 121.4403 120.166 118.3935 119.4995 117.0482 123.4515 121.6566 119.5963 118.7468 118.7429 120.59 120.667 118.6167 120.7373 120.6456 118.9638 119.7132 121.323 120.2654 119.468 120.2666 110.1851 123.0074 126.8075 119.1259 119.1029 121.7712 119.5032 119.7614 120.7354 114.4349 121.8644 123.7006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 8 19 5 5 5 19 19 19 5 5 8 8 4 4 22 22 19 19 3 3 3 9 9 9 10 10 10 3 3 8 8 10 10 3 3 8 8 9 9 7 7 12 12 7 7 11 11 7 7 14 14 7 7 13 13 9 9 25 25 9 9 26 26 1 1 10 10 10 10 27 27 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 5 5 8 8 8 8 8 8 19 19 19 19 22 22 19 19 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 8 9 10 22 22 7 23 24 7 23 24 6 33 6 33 6 35 4 33 5 35 4 23 24 4 23 24 4 23 24 11 12 11 12 11 12 13 14 13 14 13 14 15 25 15 25 16 26 16 26 1 17 1 17 18 27 18 27 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 16 2 16 2 15 2 15 18 34 18 34 17 34 17 34 52.7709 -71.5559 169.9957 -179.2884 0.2486 47.5718 -72.1663 172.088 -131.8647 108.3972 -7.3484 -0.0707 179.8789 179.4186 -0.6318 -0.3542 179.7275 -0.1359 179.9168 0.3145 -179.7689 -66.8555 53.4937 172.1142 55.2202 175.5694 -65.8101 177.8121 -61.8387 56.7818 146.3043 -34.5461 24.8422 -156.0082 -97.4373 81.7124 -179.632 1.4073 -62.8072 118.232 61.9614 -116.9994 179.6385 -0.5302 0.4885 -179.6801 -179.3951 0.7673 -0.1975 179.9649 1.1473 -179.1726 -179.8459 -0.1657 178.9122 -0.8823 -0.1157 -179.9101 -0.4091 179.5509 179.7525 -0.2875 -0.1641 -179.9532 179.6763 -0.1129 -179.9969 -0.0461 0.3157 -179.7335 0.242 -179.8218 -179.9618 -0.0256 179.9535 0.03 -0.0064 -179.93 -179.6724 0.2512 0.1169 -179.9595 -0.1799 179.8831 179.8702 -0.0669 -0.0884 179.848 179.976 -0.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 584 A 562 A 896 584 1807.6755346968 35 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= 562 RedAO= T EigKep= 1.26D-06 NBF= 562 NBsUse= 559 1.00D-06 EigRej= 9.30D-07 NBFU= 559 Berny optimization. local minimum Step number 31 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00213 0.00443 0.00533 0.00970 0.01297 0.01539 0.01626 0.02016 0.02178 0.02198 0.02221 0.02245 0.02262 0.02267 0.02277 0.02279 0.02300 0.02301 0.02315 0.02326 0.02344 0.02377 0.02502 0.02657 0.02896 0.03592 0.04835 0.05514 0.06682 0.07018 0.08820 0.09323 0.10580 0.12749 0.14267 0.14975 0.15823 0.15948 0.16001 0.16004 0.16008 0.16016 0.16039 0.16076 0.16289 0.18516 0.20511 0.21112 0.21740 0.22036 0.22727 0.23214 0.23529 0.23865 0.24626 0.25118 0.25235 0.26509 0.28060 0.29011 0.31192 0.31919 0.33991 0.34634 0.35182 0.35688 0.35724 0.35734 0.35784 0.35793 0.35929 0.36122 0.36159 0.36234 0.36360 0.36993 0.38783 0.41761 0.42980 0.43673 0.43904 0.44645 0.46586 0.47304 0.47750 0.48030 0.48449 0.48519 0.48788 0.49917 0.50891 0.52243 0.52940 0.54796 0.56101 0.59163 0.62415 0.74978 -6.39973402e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.58469 2.58047 2.70031 1.84192 2.57248 2.75899 2.53802 2.49955 2.50710 2.56685 2.93366 2.91280 2.90166 2.06158 2.05332 2.64144 2.64508 2.63616 2.64588 2.63518 2.04189 2.63090 2.04519 2.61483 2.63398 2.04254 2.61319 2.04700 2.61630 2.04727 2.63210 2.04731 2.63267 2.04843 2.03870 2.04821 2.03951 1.87033 2.11762 1.90672 2.25813 1.79897 1.79998 1.88212 1.91301 1.86014 1.98178 1.90499 1.91758 1.95695 1.90123 1.86868 1.87615 1.96195 1.89768 2.14457 2.06741 2.07095 2.14000 2.11555 2.02734 2.11233 2.11036 2.06047 2.11488 2.08679 2.08151 2.08219 2.04099 2.16000 2.12084 2.07132 2.09102 2.06547 2.11940 2.09831 2.06336 2.12200 2.09782 2.07210 2.08009 2.13100 2.09989 2.08575 2.09754 1.92472 2.14325 2.21521 2.07204 2.07181 2.13933 2.08618 2.09042 2.10658 1.99435 2.12796 2.16086 0.89862 -1.26674 2.94215 -3.10557 -0.00112 0.90063 -1.17372 3.06021 -2.19558 2.01325 -0.03601 0.00578 -3.13632 3.10632 -0.03578 -0.00389 3.13959 -0.00761 3.13451 0.00726 -3.13626 -1.18312 0.90596 2.99364 0.94014 3.02921 -1.16629 3.08586 -1.10824 0.97943 2.59538 -0.57094 0.48944 -2.67688 -1.64935 1.46751 -3.08652 0.08219 -1.05824 2.11047 1.12535 -1.98912 3.12748 -0.00604 0.01067 -3.12286 -3.12426 0.02243 -0.00634 3.14036 0.02498 -3.11698 3.14074 -0.00123 3.11451 -0.02480 -0.00163 -3.14095 -0.00745 3.13294 3.12630 -0.01650 -0.00105 -3.14032 3.13546 -0.00381 -3.13851 0.00103 0.00345 -3.14020 0.00221 -3.13994 3.14150 -0.00065 3.14054 -0.00027 0.00015 -3.14067 -3.13636 0.00446 0.00294 -3.13942 -0.00278 3.13947 3.14094 -0.00001 0.00007 3.14100 -3.14096 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -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 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 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 0.00000 -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 0.00001 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 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00002 0.00003 0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00000 -0.00003 -0.00004 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00003 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00003 0.00000 0.00000 -0.00004 0.00004 -0.00001 -0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00035 0.00033 0.00037 0.00007 0.00001 -0.00005 -0.00007 -0.00005 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00007 -0.00007 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00003 -0.00000 -0.00004 -0.00003 -0.00001 -0.00004 -0.00003 -0.00001 -0.00004 -0.00015 -0.00011 -0.00016 -0.00012 -0.00018 -0.00014 0.00004 0.00003 0.00005 0.00004 0.00008 0.00007 -0.00001 -0.00010 -0.00004 -0.00014 -0.00001 0.00001 0.00003 0.00005 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00011 0.00008 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00003 0.00005 -0.00001 -0.00003 -0.00001 -0.00003 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00002 -0.00000 0.00000 -0.00001 -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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00004 0.00002 0.00004 0.00002 0.00004 0.00003 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00004 0.00005 0.00001 0.00001 0.00000 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 -0.00005 -0.00006 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00007 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00003 -0.00000 0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00005 0.00005 0.00000 0.00000 -0.00006 0.00006 -0.00002 -0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00004 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00034 0.00030 0.00033 0.00007 0.00001 -0.00005 -0.00006 -0.00005 0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00008 -0.00008 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00002 -0.00005 -0.00004 -0.00002 -0.00005 -0.00004 -0.00002 -0.00005 -0.00015 -0.00011 -0.00018 -0.00014 -0.00018 -0.00014 0.00008 0.00005 0.00009 0.00006 0.00012 0.00010 0.00001 -0.00008 -0.00003 -0.00011 -0.00002 0.00000 0.00002 0.00004 0.00002 -0.00001 0.00004 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00010 0.00007 0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00003 0.00004 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00001 2.58473 2.58051 2.70036 1.84193 2.57249 2.75900 2.53798 2.49952 2.50709 2.56683 2.93366 2.91274 2.90160 2.06158 2.05332 2.64143 2.64507 2.63615 2.64587 2.63518 2.04189 2.63089 2.04520 2.61482 2.63397 2.04254 2.61317 2.04699 2.61629 2.04727 2.63211 2.04731 2.63267 2.04843 2.03871 2.04821 2.03951 1.87026 2.11761 1.90671 2.25814 1.79898 1.79998 1.88214 1.91299 1.86014 1.98182 1.90498 1.91756 1.95695 1.90125 1.86870 1.87615 1.96194 1.89766 2.14454 2.06741 2.07097 2.13996 2.11559 2.02734 2.11233 2.11030 2.06053 2.11486 2.08679 2.08153 2.08216 2.04100 2.16002 2.12083 2.07133 2.09102 2.06544 2.11943 2.09832 2.06335 2.12202 2.09782 2.07208 2.08011 2.13100 2.09990 2.08575 2.09753 1.92473 2.14326 2.21520 2.07203 2.07179 2.13937 2.08619 2.09042 2.10657 1.99435 2.12797 2.16086 0.89896 -1.26644 2.94248 -3.10550 -0.00111 0.90059 -1.17378 3.06015 -2.19556 2.01326 -0.03599 0.00577 -3.13633 3.10625 -0.03585 -0.00390 3.13959 -0.00761 3.13451 0.00727 -3.13627 -1.18316 0.90594 2.99359 0.94010 3.02920 -1.16634 3.08582 -1.10826 0.97938 2.59523 -0.57106 0.48926 -2.67702 -1.64953 1.46737 -3.08645 0.08224 -1.05815 2.11053 1.12547 -1.98903 3.12749 -0.00612 0.01064 -3.12297 -3.12428 0.02243 -0.00632 3.14039 0.02500 -3.11699 3.14078 -0.00121 3.11452 -0.02479 -0.00165 -3.14096 -0.00743 3.13292 3.12640 -0.01644 -0.00104 -3.14031 3.13545 -0.00382 -3.13854 0.00101 0.00345 -3.14020 0.00222 -3.13994 3.14151 -0.00066 3.14054 -0.00027 0.00018 -3.14063 -3.13637 0.00444 0.00293 -3.13945 -0.00278 3.13947 3.14092 -0.00001 0.00007 3.14099 -3.14095 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.000588 0.000150 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.483051e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 21 22 13 20 7 28 5 8 19 22 19 22 8 9 10 23 24 11 12 13 14 15 25 16 26 17 18 27 20 29 20 30 21 31 21 32 33 34 35 1.3678 1.3655 1.4289 0.9747 1.3613 1.46 1.3431 1.3227 1.3267 1.3583 1.5524 1.5414 1.5355 1.0909 1.0866 1.3978 1.3997 1.395 1.4001 1.3945 1.0805 1.3922 1.0823 1.3837 1.3938 1.0809 1.3828 1.0832 1.3845 1.0834 1.3928 1.0834 1.3931 1.084 1.0788 1.0839 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 8 4 19 3 3 3 8 8 9 4 4 4 7 7 23 7 7 11 7 7 13 9 9 15 9 9 16 1 1 10 10 10 18 11 11 20 12 12 20 13 13 21 14 14 21 4 4 6 2 2 15 17 17 18 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 28 8 19 19 22 22 8 9 10 9 10 10 7 23 24 23 24 24 11 12 12 13 14 14 15 25 25 16 26 26 10 17 17 18 27 27 20 29 29 20 30 30 21 31 31 21 32 32 6 33 33 15 16 16 18 34 34 6 35 35 107.162 121.3306 109.2468 129.3813 103.0736 103.1312 107.8376 109.6076 106.5783 113.5476 109.148 109.8692 112.1249 108.9325 107.0677 107.4955 112.4114 108.7293 122.8747 118.4539 118.6567 122.6132 121.212 116.158 121.0275 120.9145 118.0565 121.1735 119.5644 119.2615 119.3006 116.9403 123.759 121.5155 118.6779 119.8065 118.3429 121.4328 120.2243 118.222 121.5818 120.196 118.7226 119.1801 122.0972 120.315 119.5046 120.1803 110.2783 122.7993 126.9223 118.7193 118.7059 122.5748 119.5296 119.7723 120.6981 114.2681 121.9234 123.8084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 8 19 5 5 5 19 19 19 5 5 8 8 4 4 22 22 19 19 3 3 3 9 9 9 10 10 10 3 3 8 8 10 10 3 3 8 8 9 9 7 7 12 12 7 7 11 11 7 7 14 14 7 7 13 13 9 9 25 25 9 9 26 26 1 1 10 10 10 10 27 27 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 5 5 8 8 8 8 8 8 19 19 19 19 22 22 19 19 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 8 9 10 22 22 7 23 24 7 23 24 6 33 6 33 6 35 4 33 5 35 4 23 24 4 23 24 4 23 24 11 12 11 12 11 12 13 14 13 14 13 14 15 25 15 25 16 26 16 26 1 17 1 17 18 27 18 27 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 16 2 16 2 15 2 15 18 34 18 34 17 34 17 51.4874 -72.5789 168.5726 -177.9362 -0.0644 51.6025 -67.2492 175.337 -125.7977 115.3506 -2.0632 0.3313 -179.6977 177.9793 -2.0498 -0.2231 179.8853 -0.4363 179.5943 0.4161 -179.6946 -67.7876 51.9077 171.5229 53.8659 173.5611 -66.8237 176.807 -63.4977 56.1175 148.7043 -32.7126 28.0431 -153.3738 -94.5007 84.0824 -176.8447 4.709 -60.6328 120.9209 64.4778 -113.9685 179.1914 -0.3461 0.6111 -178.9265 -179.007 1.2853 -0.3631 179.9292 1.4314 -178.5899 179.951 -0.0703 178.4484 -1.4211 -0.0936 -179.9631 -0.4266 179.504 179.1238 -0.9456 -0.0599 -179.9269 179.6487 -0.2183 -179.8233 0.0588 0.1975 -179.9203 0.1269 -179.9056 179.995 -0.0375 179.9399 -0.0157 0.0085 -179.9471 -179.7003 0.2553 0.1686 -179.8758 -0.1591 179.8782 179.9623 -0.0004 0.0038 179.9662 -179.9635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0391153744 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.962816 0.000000 4.236950 6.227105 0.000000 4.169230 6.339638 2.930797 0.000000 5.225775 6.471986 2.746158 1.335916 0.000000 5.928358 6.756803 4.811265 2.169201 2.230671 0.000000 2.884878 5.646255 1.403558 2.482134 2.924859 4.521317 0.000000 3.030169 6.459917 2.394475 1.448378 2.427506 3.583102 1.544415 0.000000 3.040397 4.116062 2.400063 2.981631 3.344166 4.543787 1.531542 2.570531 0.000000 2.362927 6.314323 2.345957 3.803176 4.380242 5.915373 1.528494 2.503831 2.502016 0.000000 2.932259 3.605066 3.651679 3.128971 3.775480 4.251165 2.577850 2.978903 1.391410 3.433113 0.000000 4.123129 3.602718 2.768700 4.110867 4.101935 5.474527 2.511237 3.815588 1.394249 3.223254 2.389441 0.000000 1.345367 6.438513 3.671544 4.462039 5.315109 6.472493 2.564356 3.117194 3.114027 1.389907 3.566831 3.958473 0.000000 3.603188 7.213468 2.641567 4.820910 5.149139 6.955338 2.544108 3.575249 3.564049 1.394515 4.688839 3.880278 2.363365 0.000000 3.958519 2.345675 4.765494 4.304560 4.775453 4.965921 3.850755 4.349068 2.422857 4.621220 1.388320 2.770316 4.653419 5.788645 0.000000 4.910496 2.347211 4.121747 5.070873 5.042235 6.058217 3.804953 4.964237 2.424577 4.462928 2.773362 1.385455 4.958592 5.146052 2.410463 0.000000 2.324567 7.387528 4.778693 5.793088 6.634860 7.821177 3.848930 4.402026 4.393160 2.439578 4.836812 5.040403 1.380163 2.767293 5.789987 5.957735 0.000000 4.081090 8.076125 4.026778 6.077759 6.501939 8.232661 3.829996 4.739749 4.721910 2.429105 5.721482 4.972365 2.736245 1.387442 6.744062 6.111124 2.393873 0.000000 4.713306 6.518003 4.235439 1.332233 2.178511 1.312849 3.650294 2.512639 3.821045 4.899812 3.484792 4.978869 5.310773 6.033225 4.439040 5.699424 6.632160 7.232374 0.000000 4.820775 1.342039 4.928805 5.126079 5.307812 5.814163 4.304363 5.153707 2.774029 5.017882 2.380812 2.378591 5.230759 5.956007 1.378490 1.380582 6.271028 6.890742 5.448709 0.000000 3.591791 8.158932 4.918902 6.493223 7.148368 8.617108 4.346093 5.080752 5.064657 2.817743 5.787895 5.473281 2.382509 2.404814 6.749508 6.474263 1.385472 1.385698 7.494668 7.033914 0.000000 6.120159 6.693262 4.018178 2.071552 1.309305 1.343852 4.106286 3.464399 4.235889 5.586851 4.337619 4.946098 6.405385 6.434450 5.103978 5.638210 7.755653 7.782118 2.076616 5.687496 8.367545 0.000000 3.607917 7.493916 2.575777 2.080360 2.810626 4.120673 2.150767 1.091581 3.488422 2.726914 4.048910 4.609374 3.426199 3.473147 5.424767 5.857634 4.524868 4.559525 3.133559 6.172356 5.004154 3.897442 0.000000 2.378549 6.497482 3.353605 2.048764 3.283665 3.874721 2.209891 1.086411 2.910929 2.759433 2.893093 4.278774 2.852376 4.000978 4.234529 5.286276 4.090646 4.968400 2.611700 5.243440 5.009569 4.103015 1.753547 0.000000 2.613052 4.455458 4.050599 2.820355 3.783376 3.884232 2.828327 2.671919 2.162505 3.614388 1.080393 3.384836 3.532408 4.978512 2.112780 3.853017 4.805542 5.960516 2.916272 3.343969 5.894038 4.255814 3.730774 2.257100 0.000000 4.672452 4.467950 2.460425 4.534880 4.331855 6.027170 2.693171 4.144922 2.151545 3.225707 3.376755 1.081537 4.200909 3.486235 3.851696 2.124684 5.154728 4.576182 5.575110 3.352422 5.310838 5.301611 4.734002 4.774260 4.294513 0.000000 4.495597 7.447324 2.248917 4.858689 4.907238 6.919955 2.738937 3.812383 3.801457 2.144097 5.080333 3.914482 3.351646 1.079553 6.157118 5.225150 3.846627 2.128650 6.155762 6.193498 3.373441 6.209015 3.616102 4.478732 5.462290 3.285280 0.000000 4.800243 6.219927 0.972959 2.496903 1.938866 4.104490 1.935982 2.482004 2.645241 3.195853 3.727862 3.021803 4.439061 3.605729 4.776640 4.244852 5.631530 4.990539 3.748842 4.964149 5.858452 3.164395 2.725495 3.522937 4.095441 2.835796 3.163765 0.000000 4.399415 2.594873 5.724176 4.831846 5.413988 5.172493 4.726860 4.980655 3.403071 5.462302 2.151098 3.852362 5.310193 6.701910 1.082054 3.389678 6.396201 7.602666 4.679579 2.143047 7.474440 5.552841 6.068022 4.688431 2.432256 4.933710 7.136255 5.686410 0.000000 5.860586 2.596197 4.755851 6.009963 5.829277 6.939532 4.661345 5.915400 3.405825 5.223692 3.855524 2.150154 5.779829 5.695810 3.389312 1.082168 6.663825 6.584264 6.678732 2.144802 7.028530 6.406680 6.745905 6.306471 4.935074 2.452945 5.665367 4.881628 4.280388 0.000000 2.541558 7.709249 5.750045 6.439017 7.397826 8.360956 4.699024 5.089607 5.083655 3.406735 5.276956 5.783189 2.134711 3.849259 6.115219 6.555788 1.082297 3.385115 7.123257 6.687909 2.156375 8.441566 5.267162 4.577319 5.129040 6.020883 4.928709 6.557851 6.569762 7.284738 0.000000 5.162708 8.867915 4.617133 6.905578 7.197145 9.054380 4.681863 5.617604 5.596474 3.400207 6.685712 5.686020 3.817790 2.138080 7.677626 6.812358 3.377609 1.081621 8.114614 7.711303 2.144977 8.499261 5.331356 5.941780 6.978867 5.124784 2.438737 5.563992 8.576323 7.161731 4.287225 0.000000 4.440499 6.738491 4.922438 2.122559 3.206113 2.141325 4.087202 2.844360 4.215006 5.118056 3.616202 5.486084 5.247972 6.352439 4.532273 6.142188 6.498260 7.431200 1.079013 5.717285 7.498410 3.134261 3.465461 2.504797 2.776818 6.177177 6.639526 4.589362 4.582044 7.178097 6.836499 8.378690 0.000000 4.461411 9.000986 5.966868 7.550121 8.220148 9.671070 5.427816 6.125948 6.108008 3.899467 6.784909 6.456840 3.364524 3.389249 7.683844 7.387772 2.139524 2.149990 8.527327 7.937756 1.081733 9.440755 6.001270 6.000524 6.874079 6.266653 4.268959 6.914386 8.369290 7.881283 2.485119 2.483711 8.481944 0.000000 7.115994 7.083504 4.603091 3.110446 2.090232 2.139670 4.923763 4.447647 4.982001 6.422367 5.159319 5.468665 7.335691 7.155204 5.775168 6.059851 8.679784 8.528414 3.119433 6.182187 9.213721 1.078703 4.810655 5.153822 5.200822 5.727135 6.801834 3.662367 6.233248 6.697763 9.409112 9.172569 4.148439 10.289338 0.000000 C16H13F2N3O 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3512788 0.2484866 0.1818730 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.057432 0.000000 4.273815 6.279199 0.000000 4.133889 6.358127 2.956385 0.000000 5.250737 6.559213 2.794458 1.361298 0.000000 5.880745 6.678079 4.840599 2.190674 2.251988 0.000000 2.893862 5.677485 1.428941 2.499781 2.986531 4.535562 0.000000 2.992776 6.493543 2.410590 1.459997 2.460003 3.616321 1.552428 0.000000 3.094433 4.137064 2.428166 2.993341 3.415971 4.515961 1.541386 2.588025 0.000000 2.384183 6.349085 2.377330 3.826475 4.443139 5.939553 1.535494 2.516257 2.518418 0.000000 2.928645 3.629798 3.690128 3.157485 3.877955 4.239507 2.582377 2.997114 1.397791 3.419533 0.000000 4.230452 3.627787 2.786230 4.105704 4.145486 5.408704 2.528035 3.830337 1.399715 3.269121 2.406148 0.000000 1.367760 6.501479 3.705861 4.463114 5.364102 6.471456 2.571516 3.108380 3.149175 1.394998 3.551521 4.042358 0.000000 3.631965 7.216361 2.676377 4.871965 5.230474 7.011544 2.558575 3.614394 3.563925 1.400137 4.666607 3.895562 2.372450 0.000000 3.984486 2.364663 4.808764 4.327023 4.875277 4.924642 3.862505 4.370012 2.430595 4.619457 1.394475 2.788049 4.658424 5.768003 0.000000 5.025065 2.365919 4.149583 5.067960 5.094846 5.972225 3.825333 4.983284 2.432050 4.505738 2.790926 1.392211 5.042678 5.155618 2.427055 0.000000 2.345278 7.438416 4.821749 5.804446 6.692082 7.829557 3.862674 4.405733 4.423254 2.450709 4.809641 5.125115 1.383708 2.783206 5.777527 6.040996 0.000000 4.111767 8.077133 4.067928 6.129524 6.585613 8.291071 3.848199 4.778883 4.727325 2.437920 5.691602 5.003628 2.744463 1.393840 6.714363 6.133090 2.407005 0.000000 4.635168 6.431568 4.253544 1.343063 2.205065 1.326700 3.644715 2.534495 3.771868 4.904582 3.435563 4.906850 5.286120 6.073231 4.367353 5.610392 6.618566 7.273355 0.000000 4.893152 1.365526 4.957828 5.125554 5.376982 5.731813 4.312056 5.165275 2.771545 5.030216 2.384899 2.382863 5.271466 5.939673 1.382838 1.384485 6.301794 6.875506 5.351987 0.000000 3.619538 8.181489 4.964179 6.528324 7.222098 8.654596 4.364192 5.105669 5.082851 2.828946 5.756165 5.535084 2.388947 2.417426 6.723368 6.529251 1.392847 1.393150 7.512751 7.039468 0.000000 6.125377 6.718403 4.063728 2.101732 1.322703 1.358319 4.153580 3.504502 4.269679 5.641571 4.405740 4.942092 6.443159 6.513480 5.159882 5.631961 7.802577 7.864721 2.103322 5.701053 8.436144 0.000000 3.579306 7.521658 2.561293 2.086937 2.801492 4.172258 2.149066 1.090941 3.497450 2.742884 4.063962 4.611801 3.424995 3.525757 5.442888 5.866225 4.543630 4.618446 3.188723 6.177385 5.048756 3.922461 0.000000 2.306706 6.528847 3.367986 2.059960 3.320024 3.908230 2.208365 1.086568 2.925352 2.755191 2.900023 4.297712 2.821300 4.021677 4.247141 5.308348 4.070587 4.987152 2.631317 5.253404 5.012447 4.145875 1.769754 0.000000 2.513959 4.489263 4.077972 2.871252 3.901789 3.932403 2.813702 2.682574 2.161771 3.560784 1.080522 3.395744 3.450333 4.928447 2.128256 3.871099 4.711547 5.893424 2.915882 3.355700 5.809392 4.364050 3.741353 2.248568 0.000000 4.786721 4.501975 2.450177 4.509446 4.338321 5.948320 2.700125 4.143550 2.150672 3.282701 3.388353 1.082271 4.300449 3.518314 3.870309 2.140689 5.268016 4.636170 5.497189 3.364308 5.406642 5.268053 4.716685 4.781252 4.296004 0.000000 4.514817 7.419697 2.262755 4.909685 4.982691 6.979195 2.739094 3.849420 3.775366 2.140357 5.047800 3.883412 3.355883 1.080864 6.120806 5.191424 3.864057 2.146809 6.200538 6.147401 3.394324 6.285825 3.667869 4.499027 5.416150 3.257560 0.000000 4.816252 6.282781 0.974700 2.505006 1.972117 4.124288 1.952912 2.478406 2.675034 3.219082 3.777869 3.037827 4.460377 3.641764 4.833409 4.276012 5.662931 5.032529 3.754958 5.003332 5.898314 3.200121 2.683538 3.521834 4.140291 2.817401 3.189593 0.000000 4.407919 2.597483 5.777192 4.875504 5.533685 5.158319 4.746427 5.015855 3.418294 5.458703 2.166429 3.871130 5.303053 6.679881 1.083224 3.401313 6.364134 7.563841 4.631829 2.143289 7.431198 5.635766 6.103094 4.714776 2.467812 4.953357 7.104003 5.755798 0.000000 5.997272 2.598432 4.792528 6.006084 5.874453 6.839512 4.693782 5.940795 3.420687 5.288329 3.874140 2.166046 5.890169 5.728523 3.400988 1.083368 6.781154 6.635259 6.584850 2.144590 7.118273 6.386009 6.760985 6.334918 4.954140 2.488691 5.649695 4.918039 4.282679 0.000000 2.546326 7.766923 5.787198 6.428360 7.437113 8.342011 4.704536 5.075162 5.111325 3.413870 5.240492 5.874063 2.133114 3.865919 6.096754 6.649781 1.083391 3.403919 7.081458 6.724559 2.171956 8.466915 5.269423 4.537202 5.016127 6.141934 4.946769 6.579829 6.525287 7.416261 0.000000 5.195748 8.853064 4.660165 6.970986 7.290789 9.130552 4.704197 5.667855 5.597819 3.411783 6.655438 5.703962 3.828391 2.146165 7.642023 6.818170 3.392126 1.083983 8.173610 7.683556 2.152733 8.595728 5.404200 5.971253 6.917195 5.170706 2.464969 5.613178 8.531749 7.194537 4.309298 0.000000 4.316505 6.583344 4.928207 2.130137 3.232861 2.154915 4.058616 2.862627 4.125853 5.099332 3.499426 5.378897 5.192609 6.373468 4.384702 6.006145 6.454646 7.452305 1.078835 5.557544 7.492313 3.160567 3.542920 2.520992 2.699962 6.075162 6.668511 4.584538 4.449410 7.038782 6.760397 8.419773 0.000000 4.490610 9.019896 6.014205 7.587734 8.295944 9.711503 5.448027 6.153536 6.126900 3.912809 6.750757 6.520818 3.373441 3.403215 7.652889 7.444583 2.148035 2.158097 8.548532 7.941713 1.083868 9.512178 6.051045 6.005935 6.785429 6.367979 4.293901 6.957060 8.317199 7.975451 2.506820 2.491428 8.479354 0.000000 7.136458 7.138717 4.658791 3.142070 2.103348 2.154351 4.982870 4.489614 5.034767 6.488276 5.250330 5.484373 7.386132 7.244478 5.860765 6.077045 8.739274 8.622026 3.146327 6.225776 9.294067 1.079261 4.829399 5.198157 5.326733 5.708988 6.889296 3.713518 6.345732 6.697673 9.447676 9.280369 4.175006 10.372570 0.000000 C16H13F2N3O 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3499546 0.2447108 0.1809844 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= 582 582 582 582 582 MxSgAt= 35 MxSgA2= 35. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1796.2406496012 35 35 35 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 -0.0391631563 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 584 A 562 A 562 896 584 78 78 1790.6450631531 35 35 35 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 -0.0386558838 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 584 A 562 A 562 896 584 78 78 1796.9889236206 35 35 35 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 -0.0391628508 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 584 A 562 A 562 896 584 78 78 1795.8971204370 35 35 35 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 -0.0390812940 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 584 A 562 A 562 896 584 78 78 1796.4605501173 35 35 35 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 -0.0391237378 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 584 A 562 A 562 896 584 78 78 1795.8584212474 35 35 35 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 -0.0390518623 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 584 A 562 A 562 896 584 78 78 1796.0478663013 35 35 35 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 -0.0390618639 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 584 A 562 A 562 896 584 78 78 1796.2496407007 35 35 35 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 -0.0390945896 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 584 A 562 A 562 896 584 78 78 1796.4837712207 35 35 35 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 -0.0391216759 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 584 A 562 A 562 896 584 78 78 1796.3206117826 35 35 35 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 -0.0391126185 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 584 A 562 A 562 896 584 78 78 1796.5181885951 35 35 35 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 -0.0391355114 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 584 A 562 A 562 896 584 78 78 1796.8052390871 35 35 35 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 -0.0391640131 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 584 A 562 A 562 896 584 78 78 1796.8953519695 35 35 35 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 -0.0391733278 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 584 A 562 A 562 896 584 78 78 1797.0834925764 35 35 35 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 -0.0391929075 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 584 A 562 A 562 896 584 78 78 1797.1542592087 35 35 35 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 -0.0392000613 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 584 A 562 A 562 896 584 78 78 1797.3746338329 35 35 35 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 -0.0392230016 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 584 A 562 A 562 896 584 78 78 1797.4177608937 35 35 35 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 -0.0392277735 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 584 A 562 A 562 896 584 78 78 1797.8158520774 35 35 35 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 -0.0392693109 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 584 A 562 A 562 896 584 78 78 1797.2911110280 35 35 35 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 -0.0392146720 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 584 A 562 A 562 896 584 78 78 1797.3940282428 35 35 35 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 -0.0392248925 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 584 A 562 A 562 896 584 78 78 1797.6577603964 35 35 35 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 -0.0392528125 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 584 A 562 A 562 896 584 78 78 1797.3279149258 35 35 35 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 -0.0392186607 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 584 A 562 A 562 896 584 78 78 1796.1692381479 35 35 35 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 -0.0390909919 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 584 A 562 A 562 896 584 78 78 1797.1398726886 35 35 35 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 -0.0391978253 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 584 A 562 A 562 896 584 78 78 1797.3357279143 35 35 35 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 -0.0392194453 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 584 A 562 A 562 896 584 78 78 1797.6663591645 35 35 35 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 -0.0392539649 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 584 A 562 A 562 896 584 78 78 1797.3952134863 35 35 35 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 -0.0392258872 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 584 A 562 A 562 896 584 78 78 1796.4366468025 35 35 35 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 -0.0391217807 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 584 A 562 A 562 896 584 78 78 1797.2543830969 35 35 35 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 -0.0392104606 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 584 A 562 A 562 896 584 78 78 1797.4494146876 35 35 35 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 -0.0392319211 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= 562 RedAO= T EigKep= 1.02D-06 NBF= 562 NBsUse= 560 1.00D-06 EigRej= 6.86D-07 NBFU= 560 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= 582 582 582 582 582 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1056.58196773670 -1056.75951897812 -0.177551241422 -1056.98048833660 -0.220969358477 -1057.00916110824 -0.028672771640 -1057.01723523990 -0.008074131664 -1057.01792704283 -0.000691802922 -1057.01796380516 -0.000036762330 -1057.01796601455 -0.000002209400 -1057.01796617232 -0.000000157766 -1057.01796619779 -0.000000025471 -1057.01796619908 -0.000000001291 -1057.01796619927 -0.000000000189 -1057.01796619938 -0.000000000112 -1057.01796619946 -0.000000000078 -1057.01796620 14 1.053480488866e+03 -6.086928114129e+03 2.168795624958e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774175838 LenY= 3773834198 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. 1.55980740e+00 -6.63353752e-01 6.01345123e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003373906 -0.009029092 -0.012377694 0.015255448 -0.004851148 -0.002265614 -0.004426520 -0.002729504 0.015060664 -0.001620724 0.010823759 -0.006176868 -0.000057179 0.002630461 0.018750360 0.000156058 -0.014250681 -0.006554910 0.002249489 0.004182893 -0.009746143 -0.004623719 0.005890251 -0.004480903 0.001167994 -0.000867108 0.000189967 -0.000900845 -0.000092869 0.000476047 -0.003567802 -0.000903988 -0.004521508 -0.000426265 0.002014459 0.004583761 -0.002331630 0.005548133 0.006164801 -0.001127870 -0.000389590 0.005045798 0.001093243 -0.001653668 -0.004674786 0.003168868 0.000358876 0.004035762 0.001007019 0.002621617 -0.004146854 -0.001042118 0.002320165 0.003619464 -0.000388048 0.005424236 -0.016027569 -0.010210601 0.003348803 0.001531118 -0.000121624 0.005130719 -0.000241109 0.000754281 -0.014681570 0.009939123 0.000311110 -0.000108775 0.002006358 0.002109426 0.000993488 -0.000442210 -0.001371954 0.000834591 0.000279087 -0.001553884 0.000422311 0.000174630 0.000119594 -0.002009100 -0.000103441 -0.000300090 -0.001791470 -0.000175455 0.001417970 -0.000610753 -0.000420899 0.001591560 -0.000399291 -0.000007909 0.000451226 -0.000907734 -0.001349037 -0.000428937 0.000968588 0.001374105 0.000224113 0.000580289 0.000152861 -0.000022952 0.001628808 -0.000133453 0.000071456 -0.000446105 0.000462455 0.018750360 0.005127557 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1057.02113271149 -1057.02128223894 -0.000149527449 -1057.02128201255 0.000000226386 -1057.02128425007 -0.000002237519 -1057.02128428950 -0.000000039429 -1057.02128431666 -0.000000027161 -1057.02128431901 -0.000000002348 -1057.02128431894 0.000000000071 -1057.02128431900 -0.000000000062 -1057.02128431914 -0.000000000139 -1057.02128432 10 1.052872434425e+03 -6.066005770057e+03 2.158703852552e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774175838 LenY= 3773834198 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) PT206225.400S Sat Jul 3 16:06:50 2021 1.68602146e+00 -6.40001670e-01 5.77373073e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1057.0212843 6.972E-9 6.597E-6 -7.2922381,0.0920043,7.2002338,-1.2847509,3.9240498,-2.5718337 C01 [X(C16H13F2N3O1)] -0.9587331 1.5768707 -0.424193 -0.000003323 -0.000009150 -0.000007969 0.000012801 -0.000000453 -0.000000944 0.000000911 0.000011213 0.000013725 0.000008538 -0.000013035 -0.000017794 -0.000002155 -0.000015667 -0.000005368 0.000002620 0.000008645 0.000011878 0.000006636 0.000002139 -0.000018895 0.000000916 0.000000547 0.000005773 -0.000001632 0.000006557 0.000006282 0.000002927 -0.000011695 -0.000001982 0.000005355 0.000002914 0.000000898 -0.000002696 0.000001993 -0.000003966 -0.000003456 0.000004939 0.000012223 -0.000003107 0.000005507 -0.000002371 0.000006892 -0.000000694 -0.000002402 0.000005188 0.000001323 -0.000000166 -0.000001998 -0.000003694 -0.000008881 -0.000002575 -0.000002464 -0.000002874 -0.000004496 0.000005051 0.000021988 -0.000020077 0.000007434 0.000002548 -0.000003023 -0.000000923 -0.000002561 0.000004783 0.000013185 0.000000265 0.000000010 -0.000001256 -0.000002069 -0.000000700 0.000001131 -0.000000312 -0.000006446 -0.000010112 0.000006318 -0.000001780 0.000003283 0.000001978 -0.000001010 0.000001799 -0.000000537 0.000005248 -0.000008279 -0.000002080 0.000000900 0.000000110 0.000002008 0.000000229 0.000004584 -0.000000619 -0.000003855 -0.000001591 -0.000002537 -0.000002491 0.000001733 -0.000004283 0.000001479 -0.000003835 0.000001248 -0.000004492 -0.000000443 -0.000003985 0.000003879 -0.000000796 0.000005460 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS24 PAULAPLA Optimization flutriafol CONF7 octanol EM64L-G16RevC.01 99 C1[X(C16H13F2N3O)] 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization flutriafol CONF7 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 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/flutriafol/octanol/CONF7/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 21 22 13 20 7 28 5 8 19 22 19 22 8 9 10 23 24 11 12 13 14 15 25 16 26 17 18 27 20 29 20 30 21 31 21 32 33 34 35 1.3678 1.3655 1.4289 0.9747 1.3613 1.46 1.3431 1.3227 1.3267 1.3583 1.5524 1.5414 1.5355 1.0909 1.0866 1.3978 1.3997 1.395 1.4001 1.3945 1.0805 1.3922 1.0823 1.3837 1.3938 1.0809 1.3828 1.0832 1.3845 1.0834 1.3928 1.0834 1.3931 1.084 1.0788 1.0839 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 5 5 8 4 19 3 3 3 8 8 9 4 4 4 7 7 23 7 7 11 7 7 13 9 9 15 9 9 16 1 1 10 10 10 18 11 11 20 12 12 20 13 13 21 14 14 21 4 4 6 2 2 15 17 17 18 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 28 8 19 19 22 22 8 9 10 9 10 10 7 23 24 23 24 24 11 12 12 13 14 14 15 25 25 16 26 26 10 17 17 18 27 27 20 29 29 20 30 30 21 31 31 21 32 32 6 33 33 15 16 16 18 34 34 6 35 35 107.162 121.3306 109.2468 129.3813 103.0736 103.1312 107.8376 109.6076 106.5783 113.5476 109.148 109.8692 112.1249 108.9325 107.0677 107.4955 112.4114 108.7293 122.8747 118.4539 118.6567 122.6132 121.212 116.158 121.0275 120.9145 118.0565 121.1735 119.5644 119.2615 119.3006 116.9403 123.759 121.5155 118.6779 119.8065 118.3429 121.4328 120.2243 118.222 121.5818 120.196 118.7226 119.1801 122.0972 120.315 119.5046 120.1803 110.2783 122.7993 126.9223 118.7193 118.7059 122.5748 119.5296 119.7723 120.6981 114.2681 121.9234 123.8084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 28 28 28 8 19 5 5 5 19 19 19 5 5 8 8 4 4 22 22 19 19 3 3 3 9 9 9 10 10 10 3 3 8 8 10 10 3 3 8 8 9 9 7 7 12 12 7 7 11 11 7 7 14 14 7 7 13 13 9 9 25 25 9 9 26 26 1 1 10 10 10 10 27 27 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 5 5 8 8 8 8 8 8 19 19 19 19 22 22 19 19 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 8 9 10 22 22 7 23 24 7 23 24 6 33 6 33 6 35 4 33 5 35 4 23 24 4 23 24 4 23 24 11 12 11 12 11 12 13 14 13 14 13 14 15 25 15 25 16 26 16 26 1 17 1 17 18 27 18 27 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 16 2 16 2 15 2 15 18 34 18 34 17 34 17 34 51.4874 -72.5789 168.5726 -177.9362 -0.0644 51.6025 -67.2492 175.337 -125.7977 115.3506 -2.0632 0.3313 -179.6977 177.9793 -2.0498 -0.2231 179.8853 -0.4363 179.5943 0.4161 -179.6946 -67.7876 51.9077 171.5229 53.8659 173.5611 -66.8237 176.807 -63.4977 56.1175 148.7043 -32.7126 28.0431 -153.3738 -94.5007 84.0824 -176.8447 4.709 -60.6328 120.9209 64.4778 -113.9685 179.1914 -0.3461 0.6111 -178.9265 -179.007 1.2853 -0.3631 179.9292 1.4314 -178.5899 179.951 -0.0703 178.4484 -1.4211 -0.0936 -179.9631 -0.4266 179.504 179.1238 -0.9456 -0.0599 -179.9269 179.6487 -0.2183 -179.8233 0.0588 0.1975 -179.9203 0.1269 -179.9056 179.995 -0.0375 179.9399 -0.0157 0.0085 -179.9471 -179.7003 0.2553 0.1686 -179.8758 -0.1591 179.8782 179.9623 -0.0004 0.0038 179.9662 -179.9635 -0.0011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00039 0.00346 0.00506 0.00864 0.00873 0.01353 0.01507 0.01537 0.01723 0.01755 0.01758 0.01813 0.01987 0.02102 0.02132 0.02378 0.02434 0.02483 0.02538 0.02689 0.02820 0.02924 0.02942 0.03262 0.03700 0.03761 0.04348 0.05175 0.05785 0.06265 0.07295 0.07951 0.08427 0.08715 0.10407 0.10593 0.10941 0.10967 0.11237 0.11701 0.11837 0.12033 0.12162 0.12641 0.13112 0.16929 0.17390 0.17682 0.17997 0.18181 0.18394 0.18925 0.19307 0.19349 0.20395 0.21580 0.22204 0.23000 0.23936 0.25851 0.26372 0.26714 0.27607 0.28856 0.29842 0.32109 0.33595 0.34111 0.34706 0.35240 0.35251 0.35762 0.35843 0.35965 0.36055 0.36297 0.36427 0.36735 0.36851 0.36996 0.37223 0.37669 0.40129 0.40456 0.41400 0.41758 0.42578 0.43240 0.44650 0.45947 0.46677 0.46966 0.47135 0.48305 0.50431 0.51173 0.51428 0.51962 0.56603 Angle between quadratic step and forces= 75.35 degrees. 1 2 3 0.00962320 0.00005238 0.00000000 0.00003196 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.58469 2.58047 2.70031 1.84192 2.57248 2.75899 2.53802 2.49955 2.50710 2.56685 2.93366 2.91280 2.90166 2.06158 2.05332 2.64144 2.64508 2.63616 2.64588 2.63518 2.04189 2.63090 2.04519 2.61483 2.63398 2.04254 2.61319 2.04700 2.61630 2.04727 2.63210 2.04731 2.63267 2.04843 2.03870 2.04821 2.03951 1.87033 2.11762 1.90672 2.25813 1.79897 1.79998 1.88212 1.91301 1.86014 1.98178 1.90499 1.91758 1.95695 1.90123 1.86868 1.87615 1.96195 1.89768 2.14457 2.06741 2.07095 2.14000 2.11555 2.02734 2.11233 2.11036 2.06047 2.11488 2.08679 2.08151 2.08219 2.04099 2.16000 2.12084 2.07132 2.09102 2.06547 2.11940 2.09831 2.06336 2.12200 2.09782 2.07210 2.08009 2.13100 2.09989 2.08575 2.09754 1.92472 2.14325 2.21521 2.07204 2.07181 2.13933 2.08618 2.09042 2.10658 1.99435 2.12796 2.16086 0.89862 -1.26674 2.94215 -3.10557 -0.00112 0.90063 -1.17372 3.06021 -2.19558 2.01325 -0.03601 0.00578 -3.13632 3.10632 -0.03578 -0.00389 3.13959 -0.00761 3.13451 0.00726 -3.13626 -1.18312 0.90596 2.99364 0.94014 3.02921 -1.16629 3.08586 -1.10824 0.97943 2.59538 -0.57094 0.48944 -2.67688 -1.64935 1.46751 -3.08652 0.08219 -1.05824 2.11047 1.12535 -1.98912 3.12748 -0.00604 0.01067 -3.12286 -3.12426 0.02243 -0.00634 3.14036 0.02498 -3.11698 3.14074 -0.00123 3.11451 -0.02480 -0.00163 -3.14095 -0.00745 3.13294 3.12630 -0.01650 -0.00105 -3.14032 3.13546 -0.00381 -3.13851 0.00103 0.00345 -3.14020 0.00221 -3.13994 3.14150 -0.00065 3.14054 -0.00027 0.00015 -3.14067 -3.13636 0.00446 0.00294 -3.13942 -0.00278 3.13947 3.14094 -0.00001 0.00007 3.14100 -3.14096 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -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 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 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 0.00000 -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 0.00001 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 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00005 0.00029 -0.00013 -0.00008 -0.00020 -0.00010 -0.00001 -0.00001 0.00005 -0.00014 -0.00056 -0.00043 -0.00004 0.00008 -0.00037 -0.00002 0.00002 -0.00014 0.00002 -0.00000 -0.00009 0.00011 -0.00007 0.00006 0.00004 -0.00003 -0.00001 0.00017 0.00000 0.00009 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00031 -0.00002 0.00016 -0.00025 -0.00010 -0.00001 0.00052 -0.00039 0.00050 0.00031 -0.00085 -0.00006 0.00008 0.00027 0.00001 0.00005 -0.00041 0.00002 -0.00017 -0.00012 0.00031 -0.00093 0.00066 0.00027 0.00006 -0.00086 0.00081 -0.00026 0.00002 0.00024 -0.00031 0.00039 -0.00008 -0.00020 0.00005 0.00015 -0.00027 0.00016 0.00011 -0.00003 0.00008 -0.00006 -0.00013 0.00014 -0.00002 -0.00000 0.00004 -0.00004 -0.00007 0.00014 -0.00007 -0.00004 -0.00015 0.00019 0.00014 -0.00006 -0.00008 0.00003 0.00002 -0.00005 0.00250 0.00203 0.00203 0.00233 -0.00036 -0.00018 -0.00047 -0.00064 0.00310 0.00281 0.00264 0.00042 0.00015 -0.00255 -0.00282 0.00020 0.00025 -0.00028 0.00000 0.00004 -0.00001 -0.00233 -0.00192 -0.00211 -0.00226 -0.00185 -0.00204 -0.00276 -0.00235 -0.00254 -0.01296 -0.01249 -0.01355 -0.01309 -0.01262 -0.01215 -0.00455 -0.00478 -0.00410 -0.00433 -0.00434 -0.00456 0.00010 -0.00190 -0.00036 -0.00236 -0.00006 -0.00013 0.00038 0.00031 -0.00022 -0.00013 -0.00000 0.00009 0.00016 0.00029 -0.00003 0.00010 0.00005 -0.00031 0.00199 0.00163 -0.00007 -0.00001 -0.00001 0.00005 -0.00000 -0.00002 -0.00009 -0.00010 -0.00003 0.00004 -0.00016 -0.00009 0.00008 0.00027 0.00043 0.00062 -0.00007 -0.00026 -0.00013 -0.00032 0.00003 0.00001 0.00004 0.00003 0.00003 0.00005 -0.00004 -0.00003 -0.00000 0.00005 0.00029 -0.00013 -0.00008 -0.00020 -0.00010 -0.00001 -0.00001 0.00005 -0.00014 -0.00056 -0.00043 -0.00004 0.00008 -0.00037 -0.00002 0.00002 -0.00014 0.00002 -0.00000 -0.00009 0.00011 -0.00007 0.00006 0.00004 -0.00003 -0.00001 0.00017 0.00000 0.00009 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00031 -0.00002 0.00016 -0.00025 -0.00010 -0.00001 0.00052 -0.00039 0.00050 0.00031 -0.00085 -0.00006 0.00008 0.00027 0.00001 0.00005 -0.00041 0.00002 -0.00017 -0.00012 0.00031 -0.00093 0.00066 0.00027 0.00006 -0.00086 0.00081 -0.00026 0.00002 0.00024 -0.00031 0.00039 -0.00008 -0.00020 0.00005 0.00015 -0.00027 0.00016 0.00011 -0.00003 0.00008 -0.00006 -0.00013 0.00014 -0.00002 -0.00000 0.00004 -0.00004 -0.00007 0.00014 -0.00007 -0.00004 -0.00015 0.00019 0.00014 -0.00006 -0.00008 0.00003 0.00002 -0.00005 0.00250 0.00203 0.00203 0.00233 -0.00036 -0.00018 -0.00047 -0.00064 0.00310 0.00281 0.00264 0.00042 0.00015 -0.00255 -0.00282 0.00020 0.00025 -0.00028 0.00000 0.00004 -0.00001 -0.00233 -0.00192 -0.00211 -0.00226 -0.00185 -0.00204 -0.00276 -0.00235 -0.00254 -0.01296 -0.01249 -0.01355 -0.01309 -0.01262 -0.01215 -0.00455 -0.00478 -0.00410 -0.00433 -0.00434 -0.00456 0.00010 -0.00190 -0.00036 -0.00236 -0.00006 -0.00013 0.00038 0.00031 -0.00022 -0.00013 -0.00000 0.00009 0.00016 0.00029 -0.00003 0.00010 0.00005 -0.00031 0.00199 0.00163 -0.00007 -0.00001 -0.00001 0.00005 -0.00000 -0.00002 -0.00009 -0.00010 -0.00003 0.00004 -0.00016 -0.00009 0.00008 0.00027 0.00043 0.00062 -0.00007 -0.00026 -0.00013 -0.00032 0.00003 0.00001 0.00004 0.00003 0.00003 0.00005 -0.00004 -0.00003 2.58469 2.58052 2.70060 1.84179 2.57240 2.75879 2.53792 2.49954 2.50709 2.56690 2.93352 2.91224 2.90123 2.06154 2.05340 2.64107 2.64505 2.63619 2.64574 2.63519 2.04189 2.63080 2.04530 2.61476 2.63404 2.04257 2.61315 2.04699 2.61647 2.04727 2.63219 2.04731 2.63267 2.04843 2.03869 2.04822 2.03951 1.87002 2.11760 1.90687 2.25788 1.79887 1.79997 1.88264 1.91262 1.86064 1.98209 1.90414 1.91752 1.95703 1.90150 1.86869 1.87620 1.96154 1.89770 2.14439 2.06729 2.07126 2.13908 2.11621 2.02761 2.11239 2.10949 2.06128 2.11462 2.08681 2.08174 2.08188 2.04138 2.15992 2.12064 2.07137 2.09117 2.06520 2.11956 2.09842 2.06334 2.12209 2.09776 2.07197 2.08023 2.13098 2.09989 2.08579 2.09750 1.92465 2.14339 2.21515 2.07201 2.07166 2.13952 2.08632 2.09036 2.10650 1.99438 2.12798 2.16081 0.90112 -1.26471 2.94417 -3.10324 -0.00149 0.90045 -1.17419 3.05957 -2.19249 2.01606 -0.03337 0.00620 -3.13616 3.10377 -0.03859 -0.00370 3.13984 -0.00789 3.13451 0.00731 -3.13627 -1.18545 0.90404 2.99153 0.93788 3.02736 -1.16833 3.08310 -1.11060 0.97690 2.58242 -0.58344 0.47589 -2.68996 -1.66197 1.45536 -3.09108 0.07741 -1.06235 2.10614 1.12101 -1.99369 3.12758 -0.00794 0.01030 -3.12522 -3.12433 0.02231 -0.00596 3.14067 0.02476 -3.11711 3.14074 -0.00114 3.11468 -0.02451 -0.00166 -3.14085 -0.00739 3.13263 3.12829 -0.01487 -0.00112 -3.14033 3.13545 -0.00376 -3.13851 0.00101 0.00336 -3.14031 0.00218 -3.13991 3.14134 -0.00074 3.14062 -0.00000 0.00058 -3.14005 -3.13643 0.00420 0.00282 -3.13974 -0.00275 3.13948 3.14098 0.00002 0.00010 3.14105 -3.14100 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.049373 0.009625 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.407700e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1797.4494146876 35 35 35 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 -0.0392319211 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.057432 0.000000 4.273815 6.279199 0.000000 4.133889 6.358127 2.956385 0.000000 5.250737 6.559213 2.794458 1.361298 0.000000 5.880745 6.678079 4.840599 2.190674 2.251988 0.000000 2.893862 5.677485 1.428941 2.499781 2.986531 4.535562 0.000000 2.992776 6.493543 2.410590 1.459997 2.460003 3.616321 1.552428 0.000000 3.094433 4.137064 2.428166 2.993341 3.415971 4.515961 1.541386 2.588025 0.000000 2.384183 6.349085 2.377330 3.826475 4.443139 5.939553 1.535494 2.516257 2.518418 0.000000 2.928645 3.629798 3.690128 3.157485 3.877955 4.239507 2.582377 2.997114 1.397791 3.419533 0.000000 4.230452 3.627787 2.786230 4.105704 4.145486 5.408704 2.528035 3.830337 1.399715 3.269121 2.406148 0.000000 1.367760 6.501479 3.705861 4.463114 5.364102 6.471456 2.571516 3.108380 3.149175 1.394998 3.551521 4.042358 0.000000 3.631965 7.216361 2.676377 4.871965 5.230474 7.011544 2.558575 3.614394 3.563925 1.400137 4.666607 3.895562 2.372450 0.000000 3.984486 2.364663 4.808764 4.327023 4.875277 4.924642 3.862505 4.370012 2.430595 4.619457 1.394475 2.788049 4.658424 5.768003 0.000000 5.025065 2.365919 4.149583 5.067960 5.094846 5.972225 3.825333 4.983284 2.432050 4.505738 2.790926 1.392211 5.042678 5.155618 2.427055 0.000000 2.345278 7.438416 4.821749 5.804446 6.692082 7.829557 3.862674 4.405733 4.423254 2.450709 4.809641 5.125115 1.383708 2.783206 5.777527 6.040996 0.000000 4.111767 8.077133 4.067928 6.129524 6.585613 8.291071 3.848199 4.778883 4.727325 2.437920 5.691602 5.003628 2.744463 1.393840 6.714363 6.133090 2.407005 0.000000 4.635168 6.431568 4.253544 1.343063 2.205065 1.326700 3.644715 2.534495 3.771868 4.904582 3.435563 4.906850 5.286120 6.073231 4.367353 5.610392 6.618566 7.273355 0.000000 4.893152 1.365526 4.957828 5.125554 5.376982 5.731813 4.312056 5.165275 2.771545 5.030216 2.384899 2.382863 5.271466 5.939673 1.382838 1.384485 6.301794 6.875506 5.351987 0.000000 3.619538 8.181489 4.964179 6.528324 7.222098 8.654596 4.364192 5.105669 5.082851 2.828946 5.756165 5.535084 2.388947 2.417426 6.723368 6.529251 1.392847 1.393150 7.512751 7.039468 0.000000 6.125377 6.718403 4.063728 2.101732 1.322703 1.358319 4.153580 3.504502 4.269679 5.641571 4.405740 4.942092 6.443159 6.513480 5.159882 5.631961 7.802577 7.864721 2.103322 5.701053 8.436144 0.000000 3.579306 7.521658 2.561293 2.086937 2.801492 4.172258 2.149066 1.090941 3.497450 2.742884 4.063962 4.611801 3.424995 3.525757 5.442888 5.866225 4.543630 4.618446 3.188723 6.177385 5.048756 3.922461 0.000000 2.306706 6.528847 3.367986 2.059960 3.320024 3.908230 2.208365 1.086568 2.925352 2.755191 2.900023 4.297712 2.821300 4.021677 4.247141 5.308348 4.070587 4.987152 2.631317 5.253404 5.012447 4.145875 1.769754 0.000000 2.513959 4.489263 4.077972 2.871252 3.901789 3.932403 2.813702 2.682574 2.161771 3.560784 1.080522 3.395744 3.450333 4.928447 2.128256 3.871099 4.711547 5.893424 2.915882 3.355700 5.809392 4.364050 3.741353 2.248568 0.000000 4.786721 4.501975 2.450177 4.509446 4.338321 5.948320 2.700125 4.143550 2.150672 3.282701 3.388353 1.082271 4.300449 3.518314 3.870309 2.140689 5.268016 4.636170 5.497189 3.364308 5.406642 5.268053 4.716685 4.781252 4.296004 0.000000 4.514817 7.419697 2.262755 4.909685 4.982691 6.979195 2.739094 3.849420 3.775366 2.140357 5.047800 3.883412 3.355883 1.080864 6.120806 5.191424 3.864057 2.146809 6.200538 6.147401 3.394324 6.285825 3.667869 4.499027 5.416150 3.257560 0.000000 4.816252 6.282781 0.974700 2.505006 1.972117 4.124288 1.952912 2.478406 2.675034 3.219082 3.777869 3.037827 4.460377 3.641764 4.833409 4.276012 5.662931 5.032529 3.754958 5.003332 5.898314 3.200121 2.683538 3.521834 4.140291 2.817401 3.189593 0.000000 4.407919 2.597483 5.777192 4.875504 5.533685 5.158319 4.746427 5.015855 3.418294 5.458703 2.166429 3.871130 5.303053 6.679881 1.083224 3.401313 6.364134 7.563841 4.631829 2.143289 7.431198 5.635766 6.103094 4.714776 2.467812 4.953357 7.104003 5.755798 0.000000 5.997272 2.598432 4.792528 6.006084 5.874453 6.839512 4.693782 5.940795 3.420687 5.288329 3.874140 2.166046 5.890169 5.728523 3.400988 1.083368 6.781154 6.635259 6.584850 2.144590 7.118273 6.386009 6.760985 6.334918 4.954140 2.488691 5.649695 4.918039 4.282679 0.000000 2.546326 7.766923 5.787198 6.428360 7.437113 8.342011 4.704536 5.075162 5.111325 3.413870 5.240492 5.874063 2.133114 3.865919 6.096754 6.649781 1.083391 3.403919 7.081458 6.724559 2.171956 8.466915 5.269423 4.537202 5.016127 6.141934 4.946769 6.579829 6.525287 7.416261 0.000000 5.195748 8.853064 4.660165 6.970986 7.290789 9.130552 4.704197 5.667855 5.597819 3.411783 6.655438 5.703962 3.828391 2.146165 7.642023 6.818170 3.392126 1.083983 8.173610 7.683556 2.152733 8.595728 5.404200 5.971253 6.917195 5.170706 2.464969 5.613178 8.531749 7.194537 4.309298 0.000000 4.316505 6.583344 4.928207 2.130137 3.232861 2.154915 4.058616 2.862627 4.125853 5.099332 3.499426 5.378897 5.192609 6.373468 4.384702 6.006145 6.454646 7.452305 1.078835 5.557544 7.492313 3.160567 3.542920 2.520992 2.699962 6.075162 6.668511 4.584538 4.449410 7.038782 6.760397 8.419773 0.000000 4.490610 9.019896 6.014205 7.587734 8.295944 9.711503 5.448027 6.153536 6.126900 3.912809 6.750757 6.520818 3.373441 3.403215 7.652889 7.444583 2.148035 2.158097 8.548532 7.941713 1.083868 9.512178 6.051045 6.005935 6.785429 6.367979 4.293901 6.957060 8.317199 7.975451 2.506820 2.491428 8.479354 0.000000 7.136458 7.138717 4.658791 3.142070 2.103348 2.154351 4.982870 4.489614 5.034767 6.488276 5.250330 5.484373 7.386132 7.244478 5.860765 6.077045 8.739274 8.622026 3.146327 6.225776 9.294067 1.079261 4.829399 5.198157 5.326733 5.708988 6.889296 3.713518 6.345732 6.697673 9.447676 9.280369 4.175006 10.372570 0.000000 C16H13F2N3O 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3499546 0.2447108 0.1809844 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= 562 RedAO= T EigKep= 1.02D-06 NBF= 562 NBsUse= 560 1.00D-06 EigRej= 6.86D-07 NBFU= 560 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= 582 582 582 582 582 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1057.02128431896 -1057.02128431914 -0.000000000175 -1057.02128432 2 1.052872434423e+03 -6.066005768101e+03 2.158703850598e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774175838 LenY= 3773834198 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10823 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= 830000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.76D-14 1.00D-09 XBig12= 2.37D+02 6.18D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.76D-14 1.00D-09 XBig12= 4.59D+01 1.24D+00. 105 vectors produced by pass 2 Test12= 3.76D-14 1.00D-09 XBig12= 3.49D-01 3.62D-02. 105 vectors produced by pass 3 Test12= 3.76D-14 1.00D-09 XBig12= 1.77D-03 2.87D-03. 105 vectors produced by pass 4 Test12= 3.76D-14 1.00D-09 XBig12= 4.58D-06 1.33D-04. 104 vectors produced by pass 5 Test12= 3.76D-14 1.00D-09 XBig12= 8.02D-09 5.75D-06. 47 vectors produced by pass 6 Test12= 3.76D-14 1.00D-09 XBig12= 1.12D-11 3.33D-07. 3 vectors produced by pass 7 Test12= 3.76D-14 1.00D-09 XBig12= 1.44D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 679 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.630 -10.467 231.110 -16.426 7.847 285.940 337.061 -15.013 258.883 -23.879 11.377 352.231 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT78246.400S Sat Jul 3 17:28:25 2021 1.68602155e+00 -6.40001792e-01 5.77373243e-01 3.11629993e+02 -1.04673753e+01 2.31110365e+02 -1.64263401e+01 7.84722837e+00 2.85940195e+02 -14.2108 -10.1454 -0.0007 0.0005 0.0006 9.3505 10.0514 35.8863 42.7127 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.1218 35.4472 42.5538 59.2414 69.1548 83.7806 128.4915 166.2724 184.1193 201.1360 237.0539 265.0710 295.0019 314.8923 339.0119 348.7951 394.1962 404.5476 423.0194 450.8896 470.6618 514.8925 522.3084 535.5818 546.9184 571.6799 578.7944 632.6451 647.2123 652.5206 680.3186 689.3596 726.7686 738.9223 760.8207 772.4691 816.1791 820.8886 829.7442 846.8309 877.7719 881.1008 907.7332 910.8129 939.7475 956.2625 965.2028 972.1004 985.5804 1006.4932 1026.2465 1032.1776 1053.9822 1057.9223 1077.7308 1121.6028 1135.8082 1150.3321 1172.5425 1176.7910 1189.4217 1194.5825 1214.0496 1221.7093 1228.5721 1235.7807 1286.0618 1295.9936 1323.9585 1329.7951 1331.4809 1340.0890 1367.1073 1389.5426 1423.8076 1434.9051 1474.6902 1485.4944 1495.0179 1507.3433 1530.9627 1534.8195 1612.5017 1636.2483 1636.7874 1650.4017 3088.1500 3168.6908 3176.0066 3188.9104 3192.0426 3195.4299 3200.3564 3206.2304 3220.3103 3223.6455 3252.3249 3259.4768 3595.3769 4.1871 8.1114 6.4325 6.0227 5.6851 5.7864 5.8177 7.0340 6.7229 6.6725 7.7814 7.4768 5.4772 8.1163 5.4217 6.8828 3.0977 5.8177 2.9200 3.6342 3.0993 1.5985 2.9816 3.0285 5.0630 3.2604 4.6034 4.9289 6.7762 4.3580 3.8135 3.8191 3.7582 5.2510 3.7212 1.2960 2.2593 2.0447 6.1293 1.7277 1.4998 1.4487 2.5241 1.4743 2.2609 6.7070 1.8374 1.3853 1.3819 1.3173 4.1408 3.5745 2.8964 2.1836 3.7524 2.0025 1.6026 1.8821 1.4395 1.5324 1.5776 2.7267 2.8548 2.0552 1.7494 3.8356 1.6011 2.6130 3.5546 1.8388 3.4468 3.0751 2.0000 1.5965 1.5472 2.6417 2.5066 3.5320 1.1751 2.6119 2.4580 3.0172 6.1448 7.0551 5.8720 7.0776 1.0670 1.0999 1.0877 1.0924 1.0899 1.0917 1.0967 1.0946 1.0921 1.0921 1.0970 1.1012 1.0679 0.0004 0.0060 0.0069 0.0125 0.0160 0.0239 0.0566 0.1146 0.1343 0.1590 0.2576 0.3095 0.2808 0.4742 0.3671 0.4934 0.2836 0.5610 0.3079 0.4353 0.4045 0.2497 0.4792 0.5118 0.8923 0.6278 0.9086 1.1623 1.6724 1.0933 1.0399 1.0693 1.1696 1.6892 1.2691 0.4556 0.8868 0.8118 2.4863 0.7300 0.6808 0.6627 1.2254 0.7206 1.1764 3.6135 1.0085 0.7713 0.7909 0.7863 2.5694 2.2437 1.8957 1.4399 2.5679 1.4842 1.2181 1.4674 1.1660 1.2503 1.3149 2.2926 2.4791 1.8074 1.5557 3.4512 1.5603 2.5858 3.6711 1.9158 3.6003 3.2537 2.2023 1.8162 1.8480 3.2047 3.2117 4.5922 1.5474 3.4964 3.3943 4.1877 9.4136 11.1290 9.2687 11.3584 5.9952 6.5068 6.4644 6.5449 6.5430 6.5679 6.6180 6.6296 6.6726 6.6863 6.8369 6.8928 8.1330 0.2715 0.5331 0.7198 0.3629 1.1745 2.0322 4.3552 2.1517 2.4811 3.0269 3.3642 1.6891 1.0234 1.9831 3.5289 8.1438 13.8803 2.9496 0.1107 5.1647 9.7839 94.1297 60.3676 19.2645 44.4993 21.9275 81.3267 42.5354 2.3494 23.1428 30.3788 21.2699 3.0757 5.9864 37.3323 103.2840 53.3852 37.8115 36.5205 90.5229 2.9235 19.3908 16.3457 15.9591 16.7417 13.5118 12.4660 5.1818 0.5188 0.2927 26.0147 33.9710 6.1124 48.7943 69.4941 4.6383 17.5653 71.7603 7.6354 102.5839 6.1787 67.1398 115.0020 83.9228 60.2187 32.3305 24.4039 65.8676 3.9942 7.5979 2.1801 13.5011 20.3437 80.6628 45.0644 12.3846 58.7672 69.2357 47.5030 91.7260 168.0159 79.6954 28.6035 19.6703 43.9192 11.4419 13.7996 1.1686 3.4490 13.7055 2.5600 2.2321 2.3784 1.9907 2.8436 2.3122 0.3027 6.1202 562.9066 -0.05 0.11 -0.07 0.01 -0.03 0.04 -0.00 0.00 -0.04 0.02 -0.02 0.01 -0.02 0.01 0.03 0.03 0.06 0.07 0.00 -0.01 -0.03 0.03 -0.02 -0.03 0.00 -0.02 -0.02 -0.00 -0.01 -0.03 -0.18 -0.14 -0.08 0.18 0.08 0.06 -0.03 0.05 -0.04 0.02 -0.07 -0.00 -0.18 -0.14 -0.06 0.18 0.08 0.08 -0.03 0.06 -0.02 0.01 -0.07 0.01 0.05 0.02 0.04 0.00 -0.03 0.02 -0.01 -0.00 0.00 -0.01 0.05 0.06 0.02 -0.02 -0.06 0.06 -0.03 -0.04 -0.33 -0.24 -0.15 0.32 0.17 0.11 0.04 -0.12 0.00 -0.01 0.02 -0.04 -0.32 -0.23 -0.10 0.32 0.17 0.14 -0.05 0.11 -0.03 0.03 -0.11 0.03 0.08 0.01 0.03 -0.01 0.00 0.02 -0.04 0.07 0.08 -0.05 0.06 -0.01 0.28 0.18 0.04 -0.08 -0.02 0.03 -0.03 -0.07 0.01 0.03 -0.24 0.00 -0.03 -0.25 -0.06 -0.07 -0.00 0.02 -0.05 0.01 0.05 -0.04 0.01 0.01 -0.06 0.01 0.00 -0.05 0.04 -0.00 0.05 0.03 0.02 -0.06 0.05 -0.01 -0.08 0.01 -0.01 0.05 0.09 0.01 0.15 0.09 0.03 -0.06 0.10 -0.04 -0.08 0.05 -0.03 -0.07 -0.08 -0.03 0.16 0.12 0.03 -0.07 0.10 -0.05 0.03 -0.34 -0.04 0.00 0.02 0.10 -0.09 0.06 0.04 -0.11 0.02 -0.01 0.06 0.01 0.03 -0.08 -0.02 0.01 -0.05 -0.09 0.05 0.06 0.12 0.00 0.23 0.11 0.04 -0.05 0.13 -0.05 -0.09 0.05 -0.04 -0.12 0.03 -0.03 -0.07 0.13 -0.07 0.08 -0.47 -0.05 -0.03 -0.23 0.05 0.14 -0.02 -0.03 0.02 -0.10 -0.00 -0.02 -0.03 0.02 -0.06 0.04 0.03 -0.03 0.13 0.06 -0.00 -0.09 -0.01 -0.01 -0.09 -0.01 -0.00 -0.09 -0.03 -0.01 -0.03 0.00 -0.02 -0.08 -0.04 0.05 -0.08 -0.02 -0.03 -0.07 0.03 -0.02 0.17 -0.02 0.03 -0.06 -0.04 0.10 -0.06 -0.02 -0.06 0.07 0.02 -0.04 0.31 -0.03 -0.00 0.03 0.04 0.09 -0.04 -0.03 -0.06 0.27 -0.01 -0.06 0.13 0.05 -0.04 -0.10 -0.04 0.01 -0.11 -0.01 -0.06 -0.10 -0.05 0.07 -0.09 -0.01 -0.01 0.21 -0.04 0.01 -0.06 -0.02 0.02 -0.05 -0.05 0.14 -0.05 -0.02 -0.07 0.03 0.03 -0.05 0.46 -0.06 0.03 -0.00 0.03 -0.08 0.38 -0.02 -0.09 0.20 0.07 0.03 -0.02 0.00 -0.04 -0.04 0.05 -0.01 -0.01 0.02 0.02 -0.02 0.01 0.10 -0.32 0.01 -0.03 0.32 -0.10 0.00 -0.01 0.02 0.01 -0.01 0.03 -0.01 -0.02 0.02 0.00 -0.00 -0.00 -0.01 -0.03 0.02 -0.02 -0.01 0.03 0.02 -0.01 -0.01 -0.01 0.01 -0.02 -0.02 -0.04 0.03 -0.03 -0.01 0.04 0.02 -0.01 -0.02 -0.01 0.01 -0.03 -0.06 0.36 -0.06 -0.03 -0.03 0.04 0.01 0.00 -0.03 0.06 -0.11 -0.06 0.02 -0.01 0.05 -0.00 0.01 0.03 -0.02 -0.04 0.01 -0.01 0.00 0.03 -0.02 0.01 -0.01 0.03 -0.12 0.04 -0.03 -0.05 0.03 -0.03 -0.01 0.04 0.03 -0.02 -0.02 -0.02 0.02 -0.04 -0.14 0.66 -0.08 0.01 0.00 -0.05 0.11 -0.27 -0.07 -0.05 0.20 -0.05 0.11 -0.03 0.12 0.03 -0.08 0.00 -0.01 -0.04 -0.03 -0.00 0.07 -0.05 -0.04 0.09 -0.08 0.01 -0.07 -0.00 -0.01 -0.07 -0.00 -0.02 -0.09 0.00 0.00 -0.04 0.01 0.08 -0.05 0.04 -0.11 -0.12 -0.02 -0.03 0.13 -0.03 0.03 -0.16 0.05 0.12 -0.04 0.08 -0.08 -0.10 0.01 -0.05 0.23 -0.04 0.01 -0.08 0.04 -0.03 -0.02 -0.05 0.05 -0.06 0.07 -0.02 0.13 -0.01 -0.01 0.14 -0.08 -0.02 -0.08 0.00 -0.01 -0.07 0.00 0.14 -0.03 0.06 -0.20 -0.15 -0.05 0.05 -0.31 0.08 0.02 -0.07 -0.01 0.21 -0.00 0.12 -0.15 -0.12 0.00 -0.08 0.39 -0.08 0.03 -0.18 0.07 -0.05 -0.09 -0.04 -0.04 0.21 -0.02 -0.01 0.23 -0.11 0.15 -0.01 0.06 -0.10 -0.06 -0.10 -0.04 -0.04 0.13 -0.06 0.03 0.03 0.03 0.10 -0.03 -0.09 -0.04 -0.16 0.00 -0.03 0.12 -0.06 0.02 0.14 0.05 0.01 0.11 0.02 -0.06 0.06 -0.03 0.01 0.07 0.15 0.01 0.11 0.09 -0.00 0.01 -0.05 -0.06 -0.01 -0.07 -0.01 0.00 0.11 -0.00 0.05 0.10 0.07 -0.10 -0.05 0.01 -0.12 -0.14 -0.06 -0.05 -0.02 -0.02 -0.01 0.03 0.08 -0.17 0.01 0.06 -0.14 -0.05 0.00 0.22 -0.14 0.07 0.15 -0.08 0.02 0.08 0.23 0.01 0.15 -0.11 -0.10 0.03 -0.05 -0.03 0.16 -0.16 -0.01 -0.04 0.17 -0.00 0.04 0.16 0.13 -0.14 -0.10 0.01 -0.17 -0.22 -0.14 -0.02 0.03 0.15 -0.25 0.07 0.11 -0.21 0.03 0.09 0.02 0.15 0.10 0.02 -0.01 -0.08 0.07 0.10 -0.09 0.06 0.15 0.06 0.01 0.05 0.07 -0.09 -0.03 0.00 0.05 0.07 -0.00 0.10 -0.14 -0.06 -0.01 -0.04 0.10 0.01 -0.18 -0.06 -0.03 -0.13 -0.07 -0.02 0.01 0.02 0.01 -0.08 0.15 -0.03 -0.13 -0.03 -0.04 -0.07 -0.04 -0.03 0.04 -0.15 0.01 -0.06 0.03 -0.05 0.04 -0.08 -0.00 -0.03 0.00 -0.02 0.01 -0.16 -0.02 0.12 0.15 -0.08 0.16 0.03 0.15 0.03 0.06 0.10 -0.23 -0.07 -0.04 -0.13 -0.09 -0.02 -0.12 0.24 -0.04 0.01 -0.14 0.11 -0.13 -0.01 -0.04 -0.02 -0.04 -0.02 0.09 -0.25 0.02 -0.09 0.06 -0.08 -0.01 -0.18 0.02 0.03 -0.29 -0.02 0.15 0.28 -0.13 0.11 0.09 0.03 0.09 -0.03 0.16 0.13 -0.13 -0.00 -0.14 0.25 0.02 -0.10 0.10 0.02 -0.11 -0.14 0.00 0.05 0.00 -0.03 -0.11 0.13 0.05 0.00 -0.03 -0.13 0.06 0.03 0.02 -0.04 -0.12 -0.13 -0.05 -0.01 -0.11 0.08 0.02 0.01 0.06 0.09 0.01 -0.05 -0.15 -0.05 -0.07 -0.02 -0.03 0.10 -0.04 0.02 0.07 0.07 -0.00 -0.15 0.11 0.01 -0.02 -0.07 0.01 0.10 -0.02 0.02 -0.08 -0.14 0.01 -0.20 0.04 0.15 -0.12 0.20 0.04 -0.06 -0.17 -0.17 -0.07 0.03 -0.13 0.07 0.13 -0.01 0.12 -0.07 -0.05 -0.05 -0.21 -0.04 -0.09 0.03 0.01 0.10 -0.09 0.03 0.05 0.11 -0.02 -0.19 0.19 0.01 0.10 -0.06 0.02 -0.04 -0.31 0.01 -0.15 0.23 -0.15 -0.10 -0.15 -0.03 -0.05 -0.10 0.02 -0.02 0.01 0.04 0.01 0.02 0.02 -0.04 -0.01 -0.03 -0.00 -0.05 -0.00 -0.01 -0.00 0.06 0.07 -0.03 0.02 -0.02 0.03 -0.06 0.16 0.00 0.06 0.13 -0.01 0.04 -0.06 0.01 -0.04 -0.03 0.20 -0.09 0.19 0.01 0.07 0.14 -0.01 0.04 -0.05 -0.17 0.05 -0.04 0.17 -0.03 -0.05 -0.01 0.01 0.10 -0.04 0.03 -0.04 -0.12 0.06 0.01 0.01 -0.02 -0.03 -0.03 0.10 -0.02 0.03 0.05 0.19 0.02 0.06 0.13 -0.02 0.04 -0.03 0.33 -0.13 -0.05 -0.12 0.07 0.21 0.02 0.07 0.12 -0.01 0.04 -0.07 -0.29 0.08 -0.03 0.32 -0.04 -0.09 -0.02 0.02 -0.02 -0.25 0.12 0.03 0.01 -0.05 0.15 0.22 0.11 0.05 -0.00 -0.10 0.06 0.15 -0.03 -0.06 -0.12 -0.15 -0.20 -0.12 -0.10 -0.04 0.04 0.08 -0.01 -0.01 0.03 -0.04 -0.14 -0.17 -0.03 -0.04 0.08 0.00 0.04 0.09 -0.03 -0.01 0.07 0.00 -0.08 0.06 0.07 0.06 0.07 -0.03 0.10 0.05 -0.02 0.00 0.02 0.02 -0.08 0.00 0.11 -0.05 0.01 -0.02 0.07 -0.03 0.03 -0.03 -0.06 0.01 -0.03 -0.02 0.07 -0.05 -0.02 -0.18 -0.02 0.05 -0.05 -0.10 -0.30 -0.02 -0.28 -0.13 -0.02 0.00 0.08 0.02 -0.11 0.08 -0.08 0.16 0.05 0.05 0.25 -0.15 -0.03 0.05 0.00 0.05 -0.10 -0.02 0.17 -0.09 0.01 -0.08 0.12 -0.08 0.14 -0.01 -0.08 0.08 -0.13 -0.05 -0.27 0.00 0.14 0.12 0.04 0.26 -0.15 -0.08 0.13 0.06 -0.14 -0.04 0.03 -0.15 -0.00 0.01 -0.07 -0.00 0.02 0.06 0.01 -0.06 0.00 -0.07 -0.00 0.02 -0.01 -0.01 0.03 -0.23 -0.11 0.05 0.10 0.10 -0.00 -0.17 0.04 0.13 -0.16 -0.05 0.05 0.10 -0.15 0.00 0.08 0.17 0.00 -0.05 0.09 0.16 -0.04 -0.02 0.03 -0.02 -0.14 -0.06 -0.01 0.04 -0.08 0.00 0.07 0.05 -0.00 -0.08 -0.03 -0.05 0.00 0.06 0.00 0.11 0.07 0.04 -0.02 0.09 -0.02 0.12 -0.05 -0.22 0.02 0.19 -0.20 -0.22 -0.01 0.11 0.07 -0.16 -0.06 0.21 -0.05 -0.02 0.07 0.22 0.01 0.05 0.03 -0.04 -0.19 -0.13 -0.05 0.06 -0.12 0.01 -0.06 -0.06 -0.10 -0.02 0.15 0.00 -0.03 -0.03 0.15 0.09 -0.13 -0.08 -0.01 0.15 -0.05 0.05 0.28 -0.04 0.08 0.16 -0.03 0.12 -0.08 0.00 -0.01 0.04 -0.01 0.04 0.06 -0.07 -0.01 -0.05 0.05 -0.10 0.09 0.05 0.02 -0.08 0.06 0.03 -0.11 0.02 -0.10 0.07 0.06 -0.18 0.02 0.01 0.04 -0.08 0.04 0.05 -0.13 -0.00 -0.09 0.05 -0.03 -0.17 -0.10 -0.04 0.09 0.17 -0.02 0.07 -0.13 -0.00 -0.14 -0.06 -0.07 0.11 -0.08 0.00 -0.08 0.02 -0.14 0.13 -0.00 -0.07 0.01 -0.11 0.05 0.05 -0.15 0.05 -0.26 0.02 0.04 -0.01 0.14 -0.06 0.04 -0.03 0.02 0.04 -0.12 0.00 -0.01 0.06 -0.06 -0.19 -0.20 -0.04 0.09 0.25 -0.03 -0.13 -0.13 -0.10 0.13 -0.25 0.02 0.04 -0.17 -0.01 -0.03 -0.04 -0.06 0.01 -0.09 0.03 -0.03 -0.03 -0.01 -0.06 -0.02 -0.01 -0.05 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.00 0.02 -0.09 -0.05 0.01 -0.01 0.24 -0.09 -0.03 -0.02 0.04 -0.01 -0.03 0.03 0.01 0.22 -0.09 0.03 0.22 -0.06 0.05 0.03 0.05 0.08 0.01 0.05 0.00 0.22 -0.05 0.09 -0.15 0.06 -0.04 -0.02 -0.01 0.06 0.01 0.03 0.08 -0.13 0.06 -0.06 0.00 0.00 0.01 0.00 0.04 -0.05 0.00 0.03 -0.04 -0.02 0.03 -0.01 -0.05 0.04 0.06 0.27 -0.08 0.01 -0.10 0.03 0.06 0.05 0.05 0.11 0.02 0.06 -0.03 0.23 -0.04 0.14 -0.44 0.14 -0.03 -0.03 -0.01 0.11 -0.40 0.15 -0.07 0.02 0.01 0.08 -0.00 0.04 0.10 -0.11 0.04 -0.21 0.36 -0.14 -0.04 -0.12 0.23 0.08 -0.06 0.17 -0.14 0.02 -0.08 -0.05 0.07 -0.06 -0.01 0.00 0.00 0.07 0.04 -0.04 -0.01 0.03 -0.03 0.07 -0.05 -0.04 0.05 -0.00 -0.09 0.01 0.03 -0.02 0.04 0.05 0.00 0.02 -0.11 -0.06 -0.02 -0.06 -0.10 0.00 0.04 0.01 0.06 -0.00 0.05 -0.20 -0.11 0.12 0.02 -0.12 -0.06 0.04 -0.00 0.06 0.04 0.05 -0.04 -0.04 0.02 -0.10 0.18 -0.01 -0.03 0.11 -0.08 -0.07 0.06 -0.01 -0.07 0.07 0.08 -0.02 -0.18 0.20 0.01 0.00 -0.09 -0.08 -0.06 -0.04 -0.08 -0.05 0.05 0.02 0.07 -0.04 0.07 -0.36 -0.17 0.16 0.04 -0.04 0.09 0.15 0.15 -0.16 -0.02 0.00 -0.02 -0.08 0.04 -0.09 0.31 0.07 -0.12 -0.04 0.02 0.16 0.08 0.03 0.13 -0.08 -0.02 -0.04 0.01 -0.05 -0.05 0.00 -0.12 -0.06 -0.13 -0.08 -0.02 -0.01 -0.02 0.01 -0.08 -0.02 0.00 -0.09 -0.02 0.03 -0.00 -0.02 -0.00 -0.01 -0.03 0.00 0.05 0.07 0.06 0.06 0.05 0.09 0.01 -0.03 -0.02 -0.02 -0.00 -0.04 -0.13 -0.00 0.09 0.05 0.09 0.07 -0.01 0.00 -0.05 0.06 -0.00 -0.02 -0.16 -0.15 -0.26 0.24 -0.22 -0.09 -0.11 -0.03 -0.00 -0.11 -0.01 0.01 -0.01 -0.04 0.01 0.37 0.02 -0.32 0.09 0.07 0.09 0.11 0.06 0.09 0.03 -0.03 -0.03 -0.04 0.02 -0.06 -0.25 -0.02 0.12 -0.01 0.03 -0.06 0.15 -0.01 -0.10 -0.19 -0.07 -0.10 0.08 -0.01 0.11 0.31 0.09 0.11 -0.02 -0.10 0.01 -0.03 -0.07 0.00 -0.05 0.03 0.02 0.09 0.06 0.12 -0.02 0.02 0.07 0.17 0.10 0.04 0.03 0.05 0.06 0.10 0.05 0.00 0.12 0.05 -0.01 -0.01 0.06 0.03 -0.11 0.06 -0.04 -0.06 -0.05 -0.08 -0.09 -0.05 -0.10 -0.00 0.07 -0.03 -0.10 -0.07 -0.09 -0.03 -0.06 0.01 -0.09 -0.07 -0.08 -0.07 -0.09 -0.09 -0.05 0.02 0.01 0.05 0.06 0.09 -0.11 -0.00 0.09 0.15 0.08 0.03 0.19 0.07 0.02 -0.20 0.11 -0.01 0.28 0.33 -0.15 -0.09 -0.04 -0.09 -0.14 -0.08 -0.12 0.11 0.10 -0.07 -0.12 -0.13 -0.09 -0.02 -0.08 0.01 -0.05 -0.18 -0.13 -0.06 0.07 0.02 -0.02 -0.02 -0.05 0.00 -0.09 -0.06 0.06 0.10 0.00 0.01 -0.06 -0.04 -0.03 -0.04 -0.03 0.01 0.03 0.02 -0.02 0.08 0.00 -0.04 0.20 0.11 -0.09 -0.01 -0.03 0.00 0.03 -0.00 -0.09 -0.07 -0.01 -0.06 -0.03 -0.03 0.02 -0.03 -0.01 0.01 -0.07 0.02 0.08 0.00 0.07 0.04 -0.01 0.02 0.02 -0.06 0.01 0.01 0.01 -0.00 0.03 -0.03 -0.02 0.11 -0.02 0.05 0.01 0.06 -0.02 -0.03 0.02 0.02 0.17 0.20 0.47 -0.28 0.49 0.10 -0.18 -0.14 -0.06 -0.08 -0.06 -0.04 0.03 -0.14 0.03 0.04 0.20 -0.11 0.08 0.02 0.07 -0.02 0.01 0.04 0.03 -0.11 0.03 -0.00 0.03 -0.01 0.07 -0.04 -0.03 -0.00 0.14 -0.04 -0.07 0.06 0.04 -0.05 -0.02 -0.09 -0.11 -0.10 0.24 -0.05 0.10 0.11 0.00 0.05 -0.02 -0.00 0.04 -0.02 0.02 -0.02 0.00 -0.01 0.00 0.12 0.02 -0.11 -0.00 -0.12 -0.06 0.04 0.02 0.02 0.04 -0.11 0.02 -0.00 -0.09 -0.13 -0.04 0.07 0.01 0.02 -0.00 -0.01 0.03 0.06 0.10 -0.17 0.15 0.05 -0.17 0.08 -0.00 0.02 0.00 0.00 -0.00 0.02 0.04 -0.01 0.15 0.09 -0.15 0.05 0.02 -0.02 0.01 -0.02 -0.00 -0.07 -0.09 -0.20 0.07 -0.30 0.03 -0.20 0.07 0.04 -0.13 -0.28 -0.02 -0.02 -0.03 0.04 -0.08 0.17 0.10 -0.02 0.24 -0.25 0.27 -0.05 -0.25 0.11 -0.01 0.02 -0.02 0.00 -0.02 0.03 0.06 -0.02 0.05 0.03 -0.06 0.01 -0.06 0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.02 0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 0.03 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.18 0.08 0.07 -0.17 -0.09 -0.06 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.17 -0.10 -0.05 0.17 0.09 0.07 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 0.01 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.02 0.03 0.08 -0.04 0.08 0.01 0.42 0.22 0.16 -0.37 -0.18 -0.14 0.00 -0.01 -0.00 0.04 -0.04 -0.01 -0.35 -0.20 -0.11 0.36 0.19 0.15 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.01 -0.10 -0.03 -0.07 0.02 -0.01 -0.12 -0.09 0.00 0.13 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.06 0.08 0.03 -0.08 -0.05 0.03 0.06 -0.10 0.04 0.06 0.08 0.02 -0.05 -0.10 -0.05 0.06 -0.12 0.08 0.04 0.07 -0.03 -0.02 0.06 0.02 -0.07 0.08 -0.03 0.04 0.07 0.11 -0.01 0.05 -0.02 -0.00 -0.02 -0.01 0.01 -0.00 0.05 -0.01 0.12 0.04 0.02 -0.05 -0.00 -0.01 -0.01 -0.07 -0.02 -0.40 0.16 -0.42 -0.01 0.02 -0.18 -0.20 -0.16 0.10 -0.19 -0.09 -0.07 0.09 -0.11 0.02 0.23 -0.01 -0.20 0.11 -0.16 0.13 0.15 0.21 -0.05 0.03 -0.07 -0.02 -0.05 -0.03 0.00 0.00 0.06 0.02 -0.12 0.01 -0.02 -0.02 0.01 -0.04 0.01 0.03 -0.03 0.03 0.02 -0.05 0.00 -0.01 -0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.00 -0.01 -0.02 0.05 -0.02 0.02 0.00 -0.05 -0.05 0.01 0.02 -0.03 0.21 -0.06 0.02 0.03 0.06 0.05 0.02 0.03 -0.03 0.18 -0.05 0.02 -0.15 0.04 -0.01 0.01 -0.00 0.00 -0.01 -0.03 0.01 -0.16 0.03 -0.00 0.05 -0.01 -0.02 -0.01 0.01 -0.06 -0.06 -0.05 -0.01 0.09 -0.02 -0.01 0.00 -0.00 -0.01 0.02 -0.16 0.08 -0.09 -0.04 0.12 0.08 0.09 0.17 0.02 0.09 0.07 -0.51 0.12 0.09 -0.28 0.06 0.06 0.10 0.00 0.08 0.02 -0.01 0.05 -0.53 0.13 0.01 -0.01 0.01 -0.04 -0.02 0.01 -0.01 0.08 -0.01 -0.01 0.01 -0.01 0.07 0.01 0.02 -0.00 0.00 -0.01 0.03 -0.02 0.08 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.04 0.01 -0.05 0.03 0.02 0.01 -0.01 -0.01 0.01 -0.06 0.00 -0.01 -0.02 -0.01 0.00 -0.02 -0.05 0.02 -0.06 0.02 -0.03 -0.05 -0.00 -0.01 0.00 -0.00 0.01 0.01 -0.07 -0.03 -0.01 0.00 0.02 0.01 -0.01 0.01 -0.00 0.02 0.01 0.02 -0.05 0.01 0.03 0.01 -0.01 -0.00 -0.01 -0.03 -0.07 0.03 -0.14 0.05 -0.02 -0.04 -0.04 -0.05 0.01 -0.04 0.07 -0.08 -0.05 -0.24 0.87 -0.19 -0.04 -0.05 -0.01 -0.05 0.01 0.01 -0.13 -0.10 0.02 0.05 0.02 0.05 -0.02 0.02 -0.00 -0.05 -0.01 0.08 0.02 -0.03 -0.01 -0.04 -0.01 0.10 -0.06 0.03 -0.00 -0.01 0.03 -0.02 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 -0.02 0.00 0.00 0.08 -0.02 -0.01 0.02 0.00 0.00 0.17 0.04 0.06 0.05 -0.00 -0.02 -0.02 -0.03 -0.02 -0.04 -0.05 0.01 -0.07 0.13 0.01 0.06 -0.05 -0.03 -0.02 -0.01 -0.03 -0.02 -0.03 -0.00 -0.05 -0.01 -0.03 0.05 0.06 -0.09 -0.01 -0.01 -0.00 0.16 0.12 0.06 -0.03 -0.06 -0.03 -0.02 0.00 -0.00 0.01 -0.02 0.06 -0.00 0.05 -0.00 -0.32 -0.15 -0.10 -0.31 -0.17 -0.09 0.03 -0.16 0.01 0.10 -0.36 0.14 -0.31 -0.19 -0.13 -0.28 -0.21 -0.13 0.03 -0.15 -0.02 0.07 0.10 -0.07 -0.02 -0.03 0.00 -0.03 -0.18 0.07 -0.03 0.02 -0.00 -0.08 -0.05 0.01 -0.04 0.10 0.01 -0.06 0.04 -0.08 0.00 -0.00 -0.01 0.01 0.02 -0.01 0.01 -0.00 0.00 0.01 -0.11 -0.02 -0.02 -0.02 0.07 -0.02 -0.12 -0.05 0.02 -0.02 0.06 0.05 -0.02 -0.05 0.02 -0.03 0.02 0.01 0.17 0.03 0.00 -0.06 0.07 0.04 -0.01 -0.03 0.02 -0.02 0.05 0.07 0.04 0.00 -0.00 0.11 -0.05 0.01 0.02 -0.01 -0.11 0.01 -0.01 0.07 -0.09 -0.02 0.01 -0.01 0.00 0.02 -0.08 0.32 -0.12 0.20 0.05 0.13 0.07 0.02 0.11 0.09 0.03 -0.02 -0.17 0.11 -0.21 0.50 -0.16 0.20 -0.03 0.06 0.19 0.01 0.06 0.17 -0.11 0.01 -0.06 0.16 -0.10 0.02 0.05 -0.01 0.10 -0.29 -0.01 0.01 -0.02 0.01 0.20 -0.05 -0.17 -0.01 0.00 -0.01 0.04 0.07 0.01 -0.01 0.01 -0.02 0.01 0.01 -0.01 0.03 -0.00 0.01 -0.04 -0.03 0.04 -0.05 -0.03 0.02 0.05 0.02 -0.01 -0.07 -0.11 0.00 0.01 -0.00 -0.03 0.01 0.01 -0.02 0.07 0.11 -0.15 -0.14 -0.09 0.01 -0.01 -0.01 -0.00 -0.02 -0.01 0.00 0.00 0.09 0.09 -0.22 0.14 0.13 0.03 0.01 -0.00 0.04 0.02 0.03 -0.04 -0.09 0.15 0.01 0.00 0.00 -0.04 -0.03 0.04 -0.06 -0.00 0.01 -0.07 -0.06 -0.07 -0.07 -0.01 -0.06 -0.04 -0.16 -0.00 0.23 -0.47 0.06 -0.09 -0.09 -0.02 -0.13 -0.04 -0.02 -0.16 -0.02 0.17 -0.22 0.26 0.12 0.06 0.02 -0.01 0.02 -0.34 0.06 0.00 -0.00 0.02 0.00 0.01 0.08 0.03 -0.03 -0.01 0.03 0.13 0.13 -0.00 0.01 -0.02 -0.01 0.02 -0.02 0.02 -0.01 0.01 0.01 0.01 0.10 -0.01 -0.06 0.06 -0.10 -0.01 -0.07 0.03 -0.09 -0.03 -0.02 0.01 -0.05 -0.01 0.03 -0.07 -0.09 0.01 -0.03 0.10 -0.05 -0.05 0.03 0.02 0.04 0.02 0.04 0.01 -0.11 0.02 -0.09 0.09 0.07 -0.08 0.02 0.01 -0.01 -0.09 -0.07 -0.01 -0.02 -0.09 0.01 -0.01 -0.00 0.00 -0.02 -0.05 -0.01 -0.04 -0.15 0.09 0.16 0.05 -0.03 0.14 0.13 -0.02 0.10 -0.03 -0.05 0.24 -0.51 0.22 0.26 0.11 0.13 0.19 0.20 0.14 -0.12 0.04 -0.09 0.13 0.19 -0.07 0.05 0.03 -0.02 -0.03 -0.16 0.16 -0.03 -0.02 0.02 0.05 0.03 -0.02 -0.08 0.15 0.01 -0.01 0.14 0.04 0.00 0.00 -0.02 -0.04 0.02 -0.03 -0.01 -0.02 0.01 0.07 -0.06 0.06 0.04 -0.08 0.11 0.06 -0.13 -0.05 0.02 0.14 -0.06 0.07 -0.07 -0.12 0.03 -0.08 0.01 0.02 -0.05 -0.01 -0.04 0.07 -0.09 0.07 -0.06 -0.07 0.02 -0.06 0.07 -0.02 -0.10 0.08 -0.03 -0.15 0.05 -0.00 0.02 -0.02 -0.06 0.06 0.02 -0.10 0.15 -0.01 -0.04 -0.01 0.00 0.05 -0.12 0.25 -0.07 0.01 0.12 0.07 -0.03 -0.09 0.03 0.03 -0.02 -0.03 0.04 -0.08 0.13 -0.35 0.18 0.16 -0.20 0.03 0.11 -0.11 0.02 -0.04 -0.15 0.09 0.06 -0.34 0.15 0.00 0.06 -0.03 -0.13 0.34 -0.08 -0.05 -0.02 0.02 -0.02 -0.00 -0.02 0.01 -0.03 0.01 0.03 0.05 -0.02 -0.01 -0.07 -0.01 0.02 0.09 -0.03 0.06 -0.04 0.02 -0.13 -0.10 0.03 -0.11 -0.14 0.09 0.03 0.04 -0.03 -0.17 0.02 0.03 0.04 0.11 -0.04 0.09 0.01 -0.07 -0.08 0.01 -0.07 0.01 0.10 0.19 -0.09 0.03 0.04 -0.03 -0.06 0.01 -0.02 -0.10 -0.19 0.08 -0.04 0.05 0.04 0.08 -0.00 0.07 0.02 0.06 0.18 0.08 -0.04 0.05 -0.01 0.01 -0.06 -0.15 0.22 -0.19 -0.03 0.09 -0.05 0.03 -0.10 -0.02 -0.01 -0.12 0.08 0.06 0.18 0.11 -0.11 -0.15 -0.29 -0.10 -0.02 -0.27 -0.11 -0.02 -0.11 -0.21 -0.13 -0.08 -0.21 -0.06 0.07 0.24 -0.03 0.16 0.13 0.07 0.03 -0.03 0.03 -0.00 -0.00 -0.01 0.02 0.02 -0.09 0.02 0.02 0.03 0.01 -0.08 0.00 -0.01 0.07 -0.02 0.01 -0.04 0.01 -0.03 -0.01 0.01 -0.01 -0.05 0.05 -0.02 -0.02 0.09 -0.05 -0.00 0.01 0.11 -0.28 0.16 -0.17 0.22 0.21 -0.03 -0.01 -0.02 0.00 0.02 0.06 0.16 -0.21 -0.18 -0.11 0.28 -0.13 -0.02 -0.02 -0.06 0.02 0.00 0.01 0.00 0.08 -0.01 0.03 0.02 -0.08 0.05 0.01 -0.01 0.00 -0.01 0.00 0.04 -0.03 0.09 -0.05 -0.04 0.06 0.03 -0.23 0.20 -0.16 0.13 0.24 0.02 0.02 0.06 0.06 -0.09 0.01 0.09 -0.16 -0.23 -0.09 0.21 -0.19 -0.05 -0.03 -0.05 -0.04 -0.02 -0.03 -0.01 0.25 -0.03 0.05 0.02 0.03 -0.00 -0.02 0.01 0.00 -0.00 -0.02 -0.03 0.06 -0.00 0.01 0.02 0.07 -0.06 0.26 -0.03 0.06 -0.19 0.01 0.03 0.15 -0.01 -0.04 0.01 0.03 -0.12 0.05 -0.04 0.01 -0.03 0.00 -0.07 -0.00 0.02 0.04 -0.07 -0.01 -0.00 -0.02 0.03 -0.05 -0.00 -0.04 0.00 0.03 0.09 0.05 -0.06 -0.05 0.00 -0.01 0.01 -0.03 -0.04 -0.10 0.03 0.00 0.02 0.06 -0.21 0.04 -0.01 0.02 -0.01 0.07 0.02 -0.01 0.04 0.02 0.00 -0.26 0.02 -0.17 -0.03 -0.08 -0.03 0.02 -0.06 0.00 -0.00 -0.02 0.03 0.03 0.03 0.08 0.02 0.02 -0.01 0.06 -0.11 -0.03 0.04 -0.05 -0.03 -0.09 -0.06 -0.07 -0.04 -0.04 -0.04 0.17 -0.72 0.08 0.06 0.03 0.06 0.04 -0.00 0.01 -0.01 0.00 0.02 0.06 -0.10 -0.02 -0.02 0.02 -0.09 -0.02 0.08 -0.02 0.00 0.06 -0.02 0.00 0.17 -0.01 0.03 -0.13 0.00 -0.03 -0.16 0.12 -0.03 0.03 -0.00 0.06 -0.01 -0.02 -0.02 0.06 0.03 -0.03 0.11 -0.01 0.04 0.06 0.03 -0.00 0.02 -0.10 -0.05 0.04 0.03 -0.05 0.10 -0.04 0.05 -0.01 0.10 -0.01 -0.05 -0.01 0.03 -0.11 0.00 0.04 -0.02 0.00 -0.06 0.04 -0.01 0.02 -0.13 0.02 -0.07 -0.26 0.34 -0.14 0.03 0.11 -0.03 0.06 0.03 -0.04 0.12 -0.02 -0.02 -0.01 -0.09 -0.00 -0.02 -0.08 -0.11 0.10 -0.02 -0.16 0.15 0.01 0.13 -0.13 0.11 0.08 -0.13 0.07 0.11 -0.41 0.02 -0.05 0.00 -0.07 0.04 -0.41 0.06 0.01 -0.00 -0.02 -0.03 0.05 0.01 0.01 -0.01 0.04 0.04 -0.12 0.02 -0.05 0.22 -0.00 -0.06 0.21 -0.03 -0.01 0.07 -0.01 0.09 0.07 -0.04 0.01 -0.01 0.00 -0.04 0.02 0.01 0.01 -0.02 -0.01 0.02 -0.05 0.00 -0.02 -0.06 -0.01 -0.00 -0.02 0.07 0.02 -0.02 -0.01 0.02 -0.05 0.02 -0.03 0.01 -0.06 -0.00 0.04 0.01 -0.02 -0.08 -0.00 -0.01 0.01 0.00 0.04 -0.04 0.01 -0.01 -0.23 0.01 0.18 0.15 -0.13 0.12 0.03 -0.04 0.02 -0.03 -0.01 0.03 -0.06 0.01 0.01 -0.01 0.07 0.01 -0.04 0.06 0.04 -0.05 0.01 0.06 -0.08 -0.01 -0.09 0.12 -0.08 -0.07 0.11 -0.05 -0.04 -0.22 0.02 0.03 0.00 0.03 0.07 -0.74 0.04 0.01 -0.01 -0.01 0.02 -0.00 0.01 0.00 -0.02 -0.01 -0.01 -0.06 0.00 0.02 0.04 0.01 0.02 0.01 -0.00 0.02 -0.00 -0.01 -0.07 0.03 -0.05 0.20 0.11 0.08 0.01 -0.14 0.04 -0.11 -0.05 -0.03 -0.11 -0.05 -0.03 -0.03 0.13 -0.04 -0.02 0.08 0.01 0.09 0.06 0.04 0.10 0.06 0.04 -0.00 -0.06 -0.01 0.00 -0.07 0.03 0.00 0.01 0.02 -0.18 -0.09 -0.07 -0.00 0.09 -0.02 0.03 -0.02 0.00 -0.04 0.04 -0.05 -0.04 0.02 -0.05 -0.31 -0.16 -0.10 -0.31 -0.16 -0.10 -0.03 0.19 -0.02 -0.01 -0.00 0.01 0.28 0.18 0.10 0.28 0.14 0.10 0.02 -0.39 0.08 -0.00 -0.20 0.04 0.01 0.05 0.01 0.01 -0.03 0.02 0.03 -0.06 0.00 0.02 -0.00 -0.05 0.04 -0.05 -0.00 -0.01 0.01 -0.07 0.07 0.15 0.00 -0.08 -0.10 -0.01 -0.09 -0.03 -0.01 0.14 -0.05 -0.02 0.33 -0.08 0.13 0.10 0.04 0.03 -0.06 0.10 0.02 -0.06 0.02 -0.02 -0.07 0.02 -0.01 -0.04 -0.10 -0.01 -0.04 -0.01 0.17 0.02 0.07 0.03 0.02 0.07 0.01 -0.06 -0.01 -0.12 -0.05 0.05 0.05 -0.04 -0.02 -0.07 -0.08 -0.05 -0.03 0.06 -0.05 0.00 -0.12 0.03 -0.01 0.25 -0.17 0.26 0.25 0.07 0.12 -0.19 -0.03 -0.06 -0.18 -0.00 -0.06 -0.04 -0.10 0.20 -0.04 0.02 0.05 0.07 0.13 0.03 0.06 0.13 0.06 -0.17 0.19 -0.14 -0.19 0.06 -0.07 -0.11 -0.18 -0.03 0.04 0.04 0.03 -0.13 0.12 -0.02 -0.02 0.02 0.02 0.00 0.02 0.01 0.00 -0.01 -0.03 -0.05 -0.03 -0.01 0.04 0.02 -0.01 0.05 0.01 0.01 -0.05 -0.01 0.00 -0.17 -0.07 0.03 0.11 0.07 0.04 -0.03 0.24 -0.08 -0.02 -0.02 -0.00 -0.02 -0.02 -0.02 0.05 -0.21 0.06 0.01 -0.06 -0.04 0.06 0.02 0.02 0.06 0.02 0.02 0.02 0.08 0.02 -0.01 0.11 -0.04 0.02 0.01 0.03 -0.10 -0.05 -0.04 0.01 -0.08 0.02 0.06 -0.00 0.00 -0.16 -0.08 0.04 -0.20 -0.09 0.03 -0.25 -0.15 -0.09 -0.22 -0.13 -0.09 0.09 -0.54 0.07 0.02 -0.02 -0.08 0.03 -0.00 0.01 0.06 0.01 0.01 0.01 0.37 -0.06 0.06 -0.12 0.05 0.08 0.02 0.01 0.03 -0.15 0.01 0.05 -0.02 0.02 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.03 -0.02 0.01 0.02 0.01 0.01 -0.01 0.04 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.07 -0.02 0.01 -0.05 -0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.05 0.02 0.01 -0.06 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.01 -0.07 0.02 0.01 0.00 0.00 -0.03 -0.02 0.02 -0.04 -0.02 0.02 -0.06 -0.04 -0.02 -0.05 -0.03 -0.02 -0.03 0.31 -0.09 0.01 -0.01 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.04 0.38 -0.09 -0.07 0.59 -0.14 0.02 -0.00 0.00 -0.07 0.55 -0.15 0.01 -0.00 0.00 0.06 -0.01 -0.07 0.02 -0.06 -0.01 -0.02 -0.01 -0.01 -0.02 -0.03 -0.00 0.02 0.01 0.01 0.02 0.01 0.00 0.06 -0.01 -0.00 -0.07 0.01 -0.03 0.04 -0.03 0.00 0.03 0.06 0.06 -0.08 0.00 -0.08 -0.01 0.02 0.07 -0.01 -0.00 0.03 0.03 0.03 0.10 -0.07 -0.01 -0.07 0.01 0.02 0.06 -0.06 -0.02 -0.01 0.04 -0.00 -0.05 0.00 -0.00 0.02 0.03 0.04 0.02 -0.10 -0.03 -0.01 0.02 -0.00 0.00 -0.06 -0.01 0.02 -0.09 0.02 -0.03 0.41 0.33 0.15 -0.21 -0.01 -0.02 -0.08 -0.04 0.16 -0.04 0.02 0.08 0.51 0.26 0.15 -0.26 -0.14 -0.06 -0.03 0.09 -0.05 0.03 0.01 -0.06 0.01 0.07 0.01 -0.14 0.06 0.07 0.03 -0.01 0.00 -0.07 0.01 0.08 -0.01 0.02 0.00 0.02 0.01 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.03 0.00 0.00 0.04 -0.00 0.02 0.01 0.03 0.01 -0.04 -0.03 -0.07 -0.06 -0.05 -0.00 0.05 0.02 -0.01 0.01 -0.01 -0.04 -0.04 -0.03 -0.10 -0.06 -0.05 -0.01 0.06 0.03 0.00 0.06 0.01 -0.01 -0.05 0.01 0.07 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.12 0.03 0.02 -0.01 0.00 0.00 0.04 0.00 -0.01 0.05 -0.02 0.03 0.38 0.16 0.14 -0.28 -0.18 -0.13 0.08 -0.00 -0.15 0.03 -0.01 -0.05 0.47 0.23 0.18 -0.38 -0.19 -0.15 -0.00 -0.03 0.03 -0.07 -0.00 0.06 -0.01 0.01 -0.01 0.15 -0.02 -0.08 -0.02 0.00 0.00 -0.07 0.01 0.08 0.10 -0.19 -0.02 0.01 0.02 0.09 0.00 -0.02 0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.01 0.06 -0.08 0.06 -0.12 -0.01 -0.04 -0.00 -0.08 0.03 0.16 -0.24 -0.13 0.02 0.25 0.00 -0.02 -0.05 -0.05 -0.03 -0.10 0.06 0.09 -0.19 -0.09 -0.03 0.20 0.06 -0.00 -0.02 -0.07 0.01 0.09 -0.01 -0.00 0.01 -0.05 0.08 0.01 0.15 0.02 0.02 0.00 -0.00 -0.00 0.01 0.07 -0.08 0.02 0.10 -0.09 -0.24 0.23 -0.18 -0.06 0.32 0.21 0.10 -0.07 -0.15 0.03 -0.01 0.05 -0.10 -0.15 -0.21 0.19 -0.04 0.19 -0.04 0.05 -0.00 -0.09 0.00 0.07 -0.02 0.01 0.01 0.17 0.03 -0.10 0.01 -0.01 -0.01 -0.01 0.00 0.02 -0.02 0.00 -0.01 -0.00 -0.01 -0.02 -0.01 -0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 0.05 0.01 -0.00 -0.03 -0.01 0.01 0.08 0.05 0.03 -0.01 0.01 -0.02 -0.05 -0.04 0.01 -0.07 -0.04 -0.05 -0.00 -0.00 -0.01 -0.02 0.00 -0.01 -0.05 -0.02 0.00 -0.09 -0.04 -0.05 0.01 -0.02 -0.02 -0.03 0.01 0.03 0.00 -0.01 0.01 0.10 0.04 0.04 0.04 -0.00 0.01 0.01 -0.00 0.00 -0.04 -0.02 0.02 -0.05 -0.03 0.01 0.24 0.11 0.10 0.45 0.21 0.14 0.02 -0.07 -0.00 -0.01 -0.01 0.04 0.23 0.14 0.10 0.58 0.31 0.20 -0.04 0.07 -0.03 -0.05 -0.02 0.02 0.01 0.05 -0.00 0.04 0.05 -0.04 0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 0.01 0.03 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.01 -0.03 -0.00 0.01 0.02 -0.04 -0.02 -0.01 -0.01 0.01 -0.06 0.01 0.00 -0.00 0.01 0.01 0.01 -0.01 -0.01 0.07 -0.02 -0.01 0.09 -0.02 -0.00 0.00 0.02 0.01 0.02 -0.01 0.02 -0.12 0.03 -0.01 0.05 -0.01 -0.00 -0.02 0.00 -0.00 -0.01 -0.00 0.01 -0.02 0.01 -0.00 -0.00 -0.00 0.02 0.00 0.03 0.01 0.09 -0.06 -0.01 -0.02 0.01 -0.01 -0.01 -0.02 0.06 -0.50 0.12 0.00 0.01 0.02 -0.05 -0.01 -0.00 -0.07 -0.00 -0.02 -0.09 0.65 -0.16 0.05 -0.38 0.10 -0.03 0.11 -0.01 -0.02 0.21 -0.05 0.00 0.02 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.04 -0.00 -0.00 0.01 -0.00 -0.00 0.05 -0.01 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 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.00 0.02 -0.18 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.03 -0.01 -0.01 0.01 -0.03 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.06 -0.01 -0.00 0.00 -0.00 -0.05 -0.02 -0.02 -0.01 -0.00 -0.00 0.01 -0.08 0.02 -0.01 0.05 -0.01 -0.12 0.95 -0.09 0.00 -0.02 0.00 -0.02 0.15 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.03 -0.13 0.02 0.01 0.02 -0.01 -0.02 -0.06 -0.00 -0.01 0.01 -0.11 0.11 0.07 0.02 0.03 0.19 0.01 0.04 0.01 -0.02 -0.06 0.02 0.01 0.01 -0.04 -0.01 -0.01 0.04 0.00 0.03 0.00 0.01 0.02 -0.01 0.02 -0.02 -0.06 -0.01 -0.05 0.05 0.01 -0.03 0.04 0.04 0.02 -0.04 0.02 -0.02 -0.04 -0.00 0.02 0.00 -0.03 0.00 -0.00 -0.03 0.07 0.00 -0.04 0.18 -0.39 0.20 -0.50 0.27 0.02 0.01 -0.04 -0.02 -0.01 0.05 0.01 -0.07 0.02 0.03 -0.06 -0.21 0.10 -0.03 -0.02 0.11 -0.06 0.04 0.02 0.19 -0.02 0.09 -0.15 0.02 0.02 0.08 -0.05 -0.03 -0.01 0.03 -0.02 -0.39 0.08 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.00 0.01 0.00 -0.01 0.03 -0.01 -0.00 0.03 -0.00 -0.03 0.03 0.02 0.01 0.01 0.04 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 0.03 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.00 0.01 -0.17 0.02 -0.00 0.04 -0.09 0.05 -0.12 0.06 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.01 0.00 0.01 -0.02 -0.05 0.04 -0.00 0.00 0.03 -0.02 0.01 0.01 0.05 -0.01 0.03 -0.04 0.01 0.03 -0.16 0.00 -0.01 -0.00 0.01 -0.12 0.93 -0.08 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 -0.02 -0.07 -0.03 -0.04 -0.01 0.02 0.01 -0.02 0.01 0.00 0.01 0.19 0.07 0.03 -0.07 0.02 0.06 -0.03 -0.03 -0.02 0.06 0.00 0.00 -0.06 -0.03 -0.00 -0.03 -0.01 -0.01 -0.02 0.00 -0.01 -0.02 -0.01 -0.00 0.07 0.05 0.05 0.05 0.03 0.01 -0.03 -0.03 -0.08 -0.07 0.01 0.07 -0.00 0.01 0.01 -0.03 -0.02 -0.01 0.05 0.01 0.00 0.02 -0.00 0.01 -0.15 0.04 -0.13 -0.08 -0.26 0.11 0.33 0.18 0.14 0.20 0.10 0.07 -0.01 0.01 -0.01 -0.08 0.03 0.22 -0.49 -0.20 -0.17 -0.32 -0.15 -0.12 -0.11 0.01 -0.07 -0.11 -0.04 0.04 0.05 -0.04 0.00 0.05 -0.01 -0.01 0.01 0.02 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.03 -0.00 0.18 -0.21 -0.02 0.02 0.38 0.02 -0.22 0.03 -0.01 -0.00 -0.01 0.02 0.03 -0.01 -0.01 -0.01 0.01 0.01 -0.00 0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.00 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.12 0.04 0.24 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.23 -0.05 -0.25 -0.08 0.01 -0.03 0.12 -0.01 0.01 -0.05 -0.04 -0.02 0.01 0.00 0.00 0.00 -0.02 0.00 -0.03 0.06 0.06 0.04 0.04 0.02 -0.02 -0.00 -0.01 -0.01 -0.03 -0.00 -0.02 0.01 0.00 -0.35 -0.01 0.36 0.00 0.02 -0.01 -0.49 -0.07 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.03 0.02 0.02 0.01 -0.02 -0.00 0.01 0.01 -0.00 -0.01 -0.13 -0.04 -0.01 0.04 -0.02 -0.02 0.06 0.05 0.03 -0.05 -0.01 -0.00 -0.11 -0.06 -0.05 -0.03 -0.01 -0.02 0.01 -0.01 -0.00 0.01 0.02 0.00 0.10 0.03 0.01 0.01 -0.00 0.02 0.02 0.04 0.05 0.05 -0.02 -0.05 0.01 0.00 -0.00 -0.02 -0.01 -0.00 -0.02 -0.02 0.00 -0.02 -0.00 -0.01 0.10 -0.02 0.08 0.05 0.14 -0.06 0.58 0.32 0.21 0.15 0.08 0.05 0.01 -0.11 0.04 0.05 -0.03 -0.16 -0.43 -0.26 -0.17 -0.07 -0.03 -0.00 0.07 -0.08 0.07 0.07 0.06 -0.05 -0.03 -0.02 0.01 -0.04 0.10 -0.01 -0.02 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.01 0.01 -0.02 0.00 -0.03 -0.01 0.01 0.01 0.01 -0.01 0.03 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.02 -0.00 0.02 -0.10 0.03 0.02 0.00 -0.00 -0.00 -0.01 0.00 0.02 -0.08 0.03 -0.00 0.04 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.02 0.09 -0.02 -0.00 0.00 -0.01 0.02 -0.04 0.07 -0.03 0.06 -0.02 0.09 0.05 0.03 -0.02 -0.01 -0.01 -0.07 0.58 -0.14 0.01 -0.00 -0.00 -0.06 -0.04 -0.03 0.03 0.01 0.01 -0.05 0.48 -0.11 0.03 -0.20 0.05 -0.01 0.00 0.01 0.06 -0.52 0.12 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 0.01 -0.01 -0.01 0.02 0.02 0.01 -0.02 0.00 -0.00 0.04 0.02 0.01 -0.11 -0.06 -0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.02 -0.02 0.08 0.04 0.03 0.01 -0.00 0.02 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.04 -0.01 -0.19 -0.10 -0.07 0.64 0.33 0.23 -0.00 0.03 -0.00 0.01 -0.02 -0.04 0.18 0.08 0.06 -0.46 -0.23 -0.16 0.01 0.03 0.01 0.02 0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.04 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 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.07 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.03 0.01 0.01 -0.11 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.09 -0.02 0.00 -0.00 0.00 -0.01 0.02 -0.03 0.02 -0.02 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.05 -0.41 0.10 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.03 0.21 -0.05 -0.09 0.63 -0.16 0.00 -0.00 -0.00 0.07 -0.54 0.14 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.04 0.03 0.01 -0.06 -0.03 0.02 0.28 0.01 -0.01 -0.06 0.01 0.11 0.04 -0.03 -0.08 -0.03 -0.06 0.07 0.01 0.02 -0.02 0.02 -0.01 -0.05 0.12 0.05 0.01 -0.12 -0.00 0.00 0.00 -0.01 0.01 -0.02 0.07 -0.01 -0.19 -0.02 -0.09 0.18 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 0.07 -0.00 -0.11 -0.02 0.04 0.00 0.01 0.00 0.01 -0.08 -0.01 -0.02 0.06 -0.10 0.19 -0.31 0.03 0.01 -0.16 0.04 0.20 -0.04 0.15 -0.21 0.00 -0.10 0.01 -0.03 0.02 0.07 0.01 0.23 -0.30 -0.15 0.09 0.34 -0.03 -0.01 -0.02 -0.00 0.05 0.01 0.16 0.01 -0.14 0.01 0.00 0.03 0.16 -0.01 -0.26 0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.03 0.04 0.00 -0.05 -0.03 0.02 0.27 0.00 -0.01 -0.06 -0.01 0.01 0.05 -0.04 0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 0.01 0.02 0.06 -0.14 -0.05 -0.01 0.14 -0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.04 -0.02 0.15 0.03 0.06 -0.15 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.08 -0.00 -0.14 0.01 -0.03 0.00 0.01 0.00 0.01 -0.08 -0.01 -0.01 -0.01 0.03 -0.01 -0.15 -0.09 0.04 0.15 -0.05 -0.24 0.03 -0.22 0.24 -0.02 0.00 -0.01 -0.01 0.01 -0.02 0.06 -0.35 0.31 0.20 -0.15 -0.34 -0.03 -0.00 0.00 0.01 -0.00 -0.00 0.20 -0.00 -0.18 0.01 0.01 0.03 0.16 -0.01 -0.25 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.03 0.00 -0.03 0.03 -0.02 0.01 -0.01 -0.06 0.01 0.00 0.02 -0.00 0.22 -0.06 0.03 -0.18 -0.03 -0.09 0.15 0.00 0.02 -0.06 0.01 0.01 0.03 -0.06 -0.02 -0.00 0.08 0.00 0.01 -0.00 0.03 0.04 0.01 0.03 -0.05 -0.01 0.03 -0.07 0.01 0.01 -0.00 -0.04 -0.03 0.00 0.05 -0.05 -0.00 0.09 0.00 -0.00 -0.00 -0.04 -0.01 -0.02 0.04 0.01 -0.01 0.22 -0.22 0.41 -0.30 0.19 -0.03 0.09 -0.07 -0.16 0.01 -0.19 0.16 0.15 -0.13 0.02 -0.03 0.02 0.11 0.10 -0.26 0.08 0.17 -0.25 -0.14 0.16 -0.02 -0.08 0.00 0.05 0.08 -0.14 0.02 0.11 -0.04 -0.01 -0.08 -0.03 -0.01 0.06 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.02 0.04 0.01 -0.01 0.01 -0.00 0.00 0.03 -0.00 -0.00 -0.01 -0.03 -0.05 -0.07 -0.02 0.03 0.04 0.02 -0.02 -0.01 0.01 -0.00 -0.05 -0.00 -0.01 0.01 -0.00 -0.00 -0.01 0.02 0.00 -0.00 0.11 0.03 0.07 -0.01 0.01 0.00 -0.00 0.00 0.00 0.06 -0.01 -0.09 -0.07 0.03 0.15 0.03 0.00 -0.05 0.00 0.00 -0.00 -0.15 -0.04 -0.07 -0.02 -0.00 0.01 -0.11 0.03 -0.12 0.11 -0.09 0.04 0.00 0.01 0.03 0.00 0.05 -0.02 0.49 0.05 -0.07 0.03 -0.01 -0.06 -0.03 0.07 -0.02 -0.01 0.01 0.01 0.57 0.01 -0.26 0.06 0.08 0.27 0.08 -0.00 -0.06 -0.13 -0.09 -0.28 0.01 0.00 -0.02 0.00 -0.00 -0.02 0.00 -0.00 -0.01 -0.02 -0.03 -0.12 0.00 0.01 -0.03 -0.00 -0.00 -0.02 0.00 0.00 0.02 -0.08 -0.06 0.33 0.05 0.04 -0.13 0.00 -0.02 0.06 0.05 0.05 0.07 -0.00 0.03 -0.03 0.01 -0.01 -0.04 0.00 0.01 0.06 -0.00 -0.04 -0.10 0.02 -0.03 -0.02 -0.02 0.05 -0.02 -0.01 -0.04 -0.16 -0.01 0.02 0.09 -0.05 0.00 0.07 -0.01 -0.00 0.02 -0.03 0.00 0.02 0.03 0.00 -0.01 0.29 0.11 0.08 -0.10 0.20 -0.13 -0.05 0.09 0.02 0.07 -0.10 0.01 0.04 0.03 -0.13 -0.00 -0.04 -0.17 0.09 -0.23 0.07 -0.14 0.21 0.11 0.27 -0.03 -0.26 0.21 0.09 0.28 -0.17 -0.01 0.10 -0.07 0.04 0.21 0.03 0.00 -0.01 0.02 -0.01 -0.04 -0.00 0.00 0.00 0.00 0.01 0.04 0.01 0.01 0.02 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.05 -0.00 -0.09 -0.00 -0.01 0.03 0.02 0.01 -0.04 0.04 0.02 0.07 0.01 -0.05 0.01 -0.03 0.04 0.02 -0.03 0.02 0.11 -0.08 -0.04 -0.11 -0.03 0.03 0.03 0.02 -0.05 0.01 -0.02 -0.03 -0.10 0.01 0.01 0.03 0.01 -0.00 -0.02 0.01 -0.00 -0.01 0.04 0.02 0.06 -0.01 -0.00 0.01 -0.05 -0.04 0.01 0.06 -0.00 0.01 0.14 -0.14 -0.06 -0.09 0.27 -0.07 -0.29 -0.05 -0.03 0.02 -0.01 -0.08 -0.13 0.30 -0.10 0.21 -0.28 -0.19 0.27 -0.02 -0.20 0.21 0.07 0.18 0.03 -0.00 -0.03 -0.04 0.10 0.44 -0.03 -0.00 0.03 -0.01 0.00 0.02 0.00 -0.00 0.00 -0.00 -0.01 -0.04 -0.01 0.01 -0.04 -0.00 -0.00 0.01 0.00 0.00 0.02 -0.00 0.00 0.12 0.02 0.00 -0.04 0.02 -0.03 -0.03 -0.03 -0.00 -0.02 0.03 -0.07 0.01 -0.03 0.06 0.01 0.01 -0.01 -0.05 0.04 0.01 0.04 -0.04 0.04 0.04 0.02 -0.04 0.01 0.01 0.01 0.03 -0.00 -0.00 -0.01 -0.02 0.00 0.04 -0.00 0.01 -0.01 -0.02 -0.01 -0.02 0.01 -0.00 -0.02 0.18 0.07 0.04 -0.12 0.00 -0.01 0.16 -0.22 -0.11 -0.16 0.42 -0.15 0.15 0.02 -0.00 -0.01 -0.01 -0.01 -0.16 0.40 -0.12 0.27 -0.35 -0.26 -0.11 0.00 0.07 -0.06 -0.02 -0.05 -0.04 0.00 0.05 0.01 -0.05 -0.19 0.07 0.00 -0.09 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.05 -0.01 0.00 -0.01 -0.00 -0.02 -0.07 0.00 0.11 -0.00 -0.00 -0.02 0.03 0.00 0.02 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.05 0.02 0.11 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.02 -0.19 0.01 -0.00 -0.01 0.09 0.01 0.01 0.00 0.01 0.00 0.02 -0.05 0.02 -0.03 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.02 0.00 -0.03 0.04 0.03 0.04 -0.00 -0.02 0.01 0.00 0.01 0.68 0.09 -0.01 -0.01 0.01 0.05 0.34 -0.01 -0.57 -0.01 0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.02 0.00 0.00 0.01 0.01 0.00 0.00 0.06 0.03 0.01 0.00 -0.00 -0.00 0.01 -0.04 -0.01 -0.11 -0.03 -0.03 0.01 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.01 -0.01 0.01 0.01 -0.01 0.02 -0.01 0.06 0.01 0.02 0.01 -0.01 -0.05 -0.01 -0.00 0.02 0.00 -0.01 -0.00 -0.03 0.01 0.06 0.01 0.00 0.00 0.06 0.03 -0.00 -0.10 -0.05 0.03 -0.02 0.00 0.00 -0.00 -0.03 0.00 0.14 -0.00 -0.05 -0.03 0.03 0.16 -0.03 0.07 -0.02 -0.06 0.09 0.05 0.56 0.04 -0.14 -0.21 -0.09 -0.24 -0.06 -0.00 0.03 -0.14 0.14 0.62 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.06 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.02 0.02 -0.01 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.01 -0.00 0.01 0.02 0.00 -0.07 -0.02 -0.02 0.07 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.01 0.02 -0.00 -0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.01 0.08 -0.14 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 0.10 0.04 0.01 -0.08 -0.04 0.03 0.16 -0.14 -0.19 0.06 -0.24 0.18 -0.02 -0.01 0.01 0.01 -0.01 -0.06 -0.19 0.56 -0.27 -0.29 0.35 0.32 -0.07 -0.00 0.02 0.04 0.02 0.04 -0.07 -0.01 0.02 0.02 -0.02 -0.10 0.02 0.00 -0.01 -0.02 0.00 0.02 0.01 -0.01 -0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.03 0.00 0.00 0.01 0.01 0.00 0.01 0.04 0.05 -0.02 0.00 -0.01 0.01 0.03 -0.06 -0.01 -0.10 -0.02 -0.01 0.00 -0.01 0.01 0.01 -0.02 -0.01 0.05 -0.01 -0.08 -0.07 -0.00 0.02 -0.01 0.01 0.02 -0.01 0.02 -0.01 0.04 0.00 -0.01 0.09 0.01 0.01 -0.01 -0.00 0.02 -0.01 0.02 -0.00 -0.04 -0.01 -0.02 0.00 0.00 -0.00 0.07 0.03 -0.01 -0.10 -0.05 0.03 -0.06 0.04 0.06 -0.01 0.01 -0.03 -0.45 -0.03 0.16 -0.02 0.03 0.13 -0.00 -0.02 0.03 -0.03 0.06 0.01 0.04 0.00 -0.01 0.63 0.20 0.45 -0.06 -0.00 0.03 -0.01 -0.04 -0.16 0.02 0.00 -0.01 -0.04 0.01 0.05 -0.02 0.03 0.00 0.01 -0.00 -0.03 0.01 -0.02 0.09 0.02 0.00 -0.03 -0.04 -0.01 -0.03 0.07 -0.12 0.09 -0.03 0.04 -0.03 -0.10 0.17 0.01 -0.01 0.02 -0.01 0.00 0.02 -0.03 -0.03 0.04 0.03 0.11 -0.02 -0.13 -0.02 0.00 0.04 0.04 -0.03 -0.05 0.02 -0.06 0.04 0.03 -0.00 -0.03 0.02 0.00 -0.01 0.05 0.00 -0.06 0.03 -0.06 -0.00 -0.05 -0.00 0.02 -0.02 -0.00 0.02 -0.36 -0.18 0.07 0.36 0.22 -0.14 0.17 -0.18 -0.20 0.01 -0.10 0.10 -0.23 0.03 0.11 -0.05 0.05 0.17 -0.00 0.08 -0.11 0.07 -0.14 -0.01 -0.02 -0.01 -0.02 0.12 0.03 0.08 0.28 0.02 -0.11 -0.10 0.04 0.23 -0.14 -0.01 0.13 -0.06 0.01 0.07 0.00 -0.01 -0.00 -0.02 -0.00 0.03 -0.01 0.01 -0.03 -0.01 0.00 0.01 0.02 0.00 0.01 -0.11 0.05 -0.05 0.00 -0.03 0.02 0.04 -0.07 -0.01 0.21 0.01 -0.02 -0.00 -0.00 0.01 0.01 -0.02 -0.00 0.19 -0.01 -0.15 0.02 0.02 0.07 -0.01 0.01 0.02 -0.01 0.02 -0.02 -0.00 -0.02 -0.08 -0.06 -0.00 0.02 -0.01 -0.00 0.01 -0.00 0.01 -0.00 -0.06 -0.00 0.03 0.01 0.00 0.00 0.12 0.06 -0.04 -0.05 -0.01 0.03 -0.06 0.06 0.07 -0.01 0.06 -0.04 -0.40 -0.00 0.23 0.07 -0.07 -0.35 -0.01 -0.01 0.03 -0.04 0.06 0.02 -0.29 -0.04 -0.00 -0.27 -0.07 -0.13 -0.10 -0.01 0.03 -0.16 0.09 0.46 0.07 0.00 -0.05 -0.00 0.00 -0.00 0.04 -0.08 -0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.02 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.02 -0.00 0.01 0.01 0.00 -0.01 0.04 -0.01 0.01 0.00 -0.00 0.05 -0.09 0.00 0.04 -0.06 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 0.06 0.00 -0.03 0.04 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.12 0.20 0.03 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.04 0.01 -0.04 0.01 0.34 -0.43 -0.26 0.23 -0.61 0.22 -0.01 0.01 0.00 0.01 -0.00 -0.04 -0.09 0.21 -0.06 -0.03 0.05 0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.02 -0.06 0.00 0.06 0.07 0.01 -0.00 -0.05 -0.01 -0.09 -0.05 0.11 0.03 0.02 -0.04 -0.02 0.05 -0.10 0.00 -0.00 -0.01 0.03 0.02 -0.02 -0.01 0.01 -0.02 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.02 0.03 0.02 -0.01 0.03 -0.03 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.03 0.00 0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.03 -0.00 0.02 -0.00 -0.09 0.09 0.10 0.22 -0.08 -0.03 0.04 0.04 -0.02 0.07 -0.05 0.13 -0.01 -0.05 -0.03 0.03 0.12 -0.05 0.09 -0.00 -0.06 0.10 0.03 -0.08 -0.01 0.02 -0.02 -0.01 -0.01 0.65 0.07 -0.13 -0.00 -0.00 -0.01 -0.42 -0.01 0.39 -0.01 -0.00 0.00 0.01 -0.01 -0.00 0.01 -0.02 -0.02 0.22 0.04 0.21 -0.08 -0.02 -0.11 -0.05 0.00 0.10 -0.02 0.13 0.04 -0.16 -0.08 -0.05 0.05 -0.09 -0.01 -0.02 0.00 0.04 0.02 -0.04 -0.01 0.01 -0.02 -0.00 0.02 0.00 -0.01 0.01 0.00 -0.02 -0.03 0.03 0.03 -0.01 0.03 -0.02 0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.09 -0.01 -0.14 -0.02 0.03 0.01 -0.01 -0.00 0.00 -0.03 -0.01 -0.04 -0.20 -0.17 0.16 0.12 0.30 -0.17 -0.01 -0.00 0.02 0.01 -0.02 -0.01 0.18 -0.01 -0.07 -0.05 0.04 0.22 -0.07 0.14 -0.02 -0.05 0.09 0.02 -0.12 -0.01 0.03 0.00 0.00 -0.00 -0.41 -0.05 -0.04 -0.01 -0.00 -0.00 0.29 -0.01 -0.37 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.04 -0.01 -0.04 -0.02 -0.00 0.01 0.02 0.00 -0.00 0.00 -0.02 -0.05 0.03 0.01 0.02 0.01 0.01 -0.02 -0.08 0.02 0.11 -0.01 0.01 0.01 0.00 -0.01 0.01 0.12 0.02 0.03 -0.03 -0.01 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.01 0.03 -0.01 -0.05 -0.00 -0.01 -0.03 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.04 -0.01 -0.03 0.02 0.00 0.02 -0.02 0.00 -0.04 0.05 -0.01 0.02 -0.01 0.02 0.02 0.01 -0.02 0.02 0.61 0.01 -0.27 -0.04 0.04 0.17 0.00 -0.01 0.01 0.01 -0.01 -0.00 -0.54 -0.04 0.13 0.17 0.05 0.11 -0.05 -0.00 0.02 -0.10 0.05 0.28 0.11 0.01 -0.07 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.13 -0.03 0.01 -0.17 -0.02 -0.03 0.05 -0.01 -0.13 -0.01 0.06 0.03 0.06 -0.00 0.02 0.00 -0.03 0.03 0.00 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.01 -0.01 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.02 -0.00 0.01 -0.00 -0.02 -0.01 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 0.01 0.13 0.03 0.18 -0.24 -0.18 0.07 0.32 0.22 -0.07 0.01 -0.01 -0.01 -0.02 0.06 -0.03 -0.09 -0.01 0.04 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.03 0.04 0.02 0.12 0.01 -0.03 -0.02 -0.01 -0.02 0.13 0.01 -0.03 0.03 -0.02 -0.08 0.67 0.05 -0.31 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.02 -0.02 -0.03 0.04 0.01 0.02 0.03 0.01 0.06 0.00 0.04 -0.02 0.02 0.03 0.00 -0.06 -0.06 0.25 0.00 -0.03 -0.10 0.07 -0.07 -0.09 -0.02 0.09 -0.06 0.08 0.03 0.08 -0.10 -0.00 0.03 -0.04 0.13 -0.07 0.08 -0.09 -0.10 -0.07 -0.00 0.02 0.07 0.02 0.05 -0.02 -0.00 -0.02 -0.02 -0.02 0.08 0.01 -0.02 -0.10 -0.02 -0.01 -0.05 -0.33 -0.20 0.11 0.07 -0.02 0.01 0.21 -0.23 -0.23 -0.10 0.30 -0.16 0.17 -0.00 -0.06 0.02 -0.02 -0.09 0.09 -0.25 0.11 -0.19 0.24 0.19 -0.05 -0.00 0.01 -0.02 -0.01 -0.02 -0.16 -0.02 0.00 -0.05 0.04 0.18 -0.10 -0.01 0.02 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.02 0.01 -0.00 0.02 -0.01 -0.01 -0.00 0.01 -0.00 -0.03 0.01 -0.02 -0.10 0.02 -0.01 -0.03 -0.01 0.05 -0.04 0.07 0.02 0.06 -0.08 -0.00 0.03 0.02 -0.03 -0.01 -0.01 0.03 -0.00 -0.07 -0.00 0.02 0.06 0.02 0.05 0.01 0.00 0.01 -0.02 -0.04 0.13 0.01 -0.02 -0.08 0.01 0.00 0.01 0.10 0.07 -0.08 -0.05 0.04 -0.00 -0.32 0.38 0.28 0.15 -0.42 0.17 0.09 0.00 -0.03 0.01 -0.01 -0.04 -0.09 0.31 -0.17 0.22 -0.26 -0.26 0.02 0.00 -0.00 -0.04 -0.01 -0.03 0.06 0.01 0.00 -0.03 0.03 0.12 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.06 -0.03 -0.06 0.04 0.01 0.03 0.07 0.02 0.09 -0.02 0.02 -0.03 0.05 0.01 0.03 -0.01 -0.03 0.08 -0.01 0.03 0.15 0.05 -0.05 -0.08 -0.02 0.09 -0.07 -0.10 -0.03 -0.09 0.13 0.01 -0.05 -0.00 0.04 -0.04 0.03 -0.02 -0.05 0.11 0.00 -0.04 -0.09 -0.03 -0.07 -0.05 -0.01 -0.04 -0.04 -0.05 0.17 -0.02 0.03 0.12 -0.01 -0.01 -0.06 -0.33 -0.18 -0.03 0.21 0.13 -0.02 -0.24 0.31 0.21 0.12 -0.31 0.11 -0.14 -0.01 0.05 -0.02 0.02 0.06 -0.06 0.21 -0.13 0.14 -0.15 -0.18 -0.04 -0.00 0.01 0.07 0.02 0.06 -0.20 -0.03 -0.02 0.04 -0.04 -0.18 -0.09 -0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.10 -0.04 -0.05 0.03 0.01 0.05 0.12 0.03 0.14 -0.04 0.06 0.07 0.07 0.01 0.02 0.05 -0.00 -0.12 0.01 -0.02 -0.07 -0.04 0.04 0.05 0.03 -0.08 0.04 0.02 0.01 0.03 -0.05 -0.00 0.02 0.02 -0.07 0.05 -0.05 0.06 0.05 -0.06 -0.00 0.03 0.05 0.02 0.04 -0.10 -0.02 -0.11 0.02 0.03 -0.09 0.02 -0.01 -0.05 0.02 -0.01 -0.10 -0.52 -0.35 0.09 0.44 0.30 -0.11 -0.01 0.01 0.03 -0.01 0.03 -0.01 0.01 -0.01 -0.00 -0.01 0.02 0.04 -0.05 0.11 -0.03 0.03 -0.03 -0.03 0.11 0.01 -0.03 -0.07 -0.02 -0.06 -0.20 -0.03 -0.11 0.01 -0.00 -0.01 -0.14 -0.01 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.04 0.03 0.07 -0.09 -0.01 0.03 0.10 0.02 0.06 0.02 -0.04 -0.02 -0.06 -0.06 0.02 -0.02 0.01 0.02 0.01 0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.03 -0.01 0.02 -0.03 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.12 -0.02 -0.12 -0.00 0.00 0.00 0.00 0.00 -0.00 0.10 0.01 -0.06 0.63 0.42 -0.23 0.15 0.18 -0.06 0.03 -0.05 -0.03 -0.00 -0.00 0.01 -0.03 0.00 0.01 -0.04 0.05 0.22 0.03 -0.08 0.04 -0.03 0.03 0.05 0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.28 0.02 -0.22 0.00 -0.00 -0.01 -0.08 0.00 0.14 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 0.00 -0.03 -0.04 0.00 -0.07 0.09 0.01 -0.01 -0.02 -0.00 -0.01 -0.07 -0.03 -0.01 -0.03 -0.04 0.05 0.00 0.01 0.00 0.03 0.00 -0.01 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.01 -0.01 -0.00 -0.04 -0.00 0.00 0.02 0.01 0.02 0.06 0.01 0.04 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.10 -0.01 0.05 0.18 0.19 -0.27 0.28 0.33 -0.08 0.03 -0.02 -0.01 0.00 0.01 0.01 -0.10 -0.00 0.03 -0.12 0.14 0.65 0.01 -0.03 0.02 -0.02 0.02 0.03 0.07 0.00 -0.03 -0.10 -0.03 -0.07 -0.26 -0.02 0.11 0.02 -0.02 -0.08 0.12 -0.00 -0.17 -0.00 0.00 0.00 0.00 0.00 -0.01 0.05 0.01 -0.03 -0.00 0.00 0.04 -0.04 -0.01 -0.01 0.01 0.00 0.01 -0.11 -0.04 -0.04 0.06 0.06 -0.04 0.00 -0.01 0.05 0.03 0.00 -0.00 -0.02 0.04 -0.01 0.02 -0.04 -0.02 0.02 0.00 0.00 0.01 -0.00 -0.01 0.02 -0.04 -0.01 -0.02 0.04 -0.00 -0.01 -0.00 -0.01 0.01 0.01 0.02 -0.02 -0.01 -0.02 -0.01 -0.01 0.04 -0.01 0.00 0.00 0.04 0.00 -0.01 -0.08 -0.12 0.24 -0.34 -0.45 0.14 0.05 -0.03 -0.08 -0.01 0.08 -0.07 -0.10 -0.00 0.03 -0.12 0.14 0.65 -0.02 0.10 -0.08 0.06 -0.05 -0.09 0.01 -0.00 -0.02 -0.09 -0.03 -0.06 0.07 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.02 -0.01 0.01 -0.00 0.00 -0.02 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.06 0.03 -0.04 -0.05 -0.04 0.03 -0.05 -0.03 0.16 -0.01 -0.00 -0.00 -0.06 0.13 -0.03 0.08 -0.12 -0.05 -0.02 -0.00 0.01 0.00 0.00 0.01 0.08 -0.13 -0.03 -0.07 0.13 -0.01 0.02 0.00 0.00 -0.02 -0.01 -0.02 0.01 0.00 0.01 -0.03 -0.01 0.10 0.01 -0.00 -0.00 -0.03 -0.00 0.01 0.16 0.15 -0.14 0.21 0.21 -0.07 0.23 -0.20 -0.33 -0.07 0.30 -0.26 0.04 0.00 -0.00 0.05 -0.06 -0.25 -0.06 0.28 -0.24 0.15 -0.11 -0.25 -0.03 0.00 0.02 0.07 0.02 0.06 -0.04 -0.00 0.02 -0.01 0.02 0.07 0.01 -0.00 -0.03 0.02 0.00 -0.01 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.09 -0.00 0.06 0.05 0.00 -0.02 0.02 0.00 0.02 -0.03 -0.01 0.03 0.03 0.01 -0.03 0.00 0.00 -0.01 0.07 -0.02 -0.12 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.13 -0.01 0.03 0.04 0.03 0.09 -0.00 0.00 0.00 0.00 -0.01 0.00 0.10 0.03 0.05 -0.16 -0.03 -0.05 0.04 0.00 -0.05 0.00 0.00 -0.01 0.06 -0.02 -0.12 -0.04 -0.00 0.02 0.11 0.03 0.05 -0.10 -0.07 0.01 -0.01 0.01 0.02 0.01 -0.02 0.02 0.04 0.03 0.10 -0.02 0.03 0.11 0.00 -0.01 0.01 -0.01 0.00 0.01 -0.18 0.02 0.17 0.39 0.15 0.41 -0.10 -0.02 -0.03 -0.07 0.14 0.59 0.07 -0.00 -0.10 0.01 -0.00 -0.01 0.00 -0.00 0.00 0.03 0.00 -0.02 0.25 0.01 -0.17 -0.13 -0.01 0.06 -0.05 -0.01 -0.05 -0.06 0.00 0.01 -0.07 -0.01 0.06 0.00 0.00 0.00 0.04 -0.01 -0.05 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.06 -0.00 0.02 0.03 0.01 0.03 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.03 0.01 0.02 -0.08 -0.01 -0.02 -0.12 -0.00 0.15 -0.00 0.01 -0.00 0.03 -0.01 -0.06 0.12 0.01 -0.05 -0.39 -0.13 -0.13 0.31 0.24 -0.06 -0.00 0.01 0.01 -0.00 0.02 -0.00 -0.03 0.01 0.06 -0.05 0.06 0.35 -0.01 0.02 -0.00 -0.01 0.02 0.01 -0.08 0.01 0.07 0.15 0.06 0.17 0.27 0.05 0.10 -0.03 0.06 0.26 -0.17 0.00 0.26 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.03 0.02 0.00 -0.00 0.02 0.00 -0.01 -0.00 0.02 -0.00 -0.07 0.02 -0.03 0.01 -0.02 -0.01 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.00 0.01 0.01 -0.02 0.01 0.00 -0.00 -0.00 -0.04 -0.00 0.02 0.27 0.01 0.58 0.61 -0.43 -0.06 -0.01 0.01 0.02 0.02 -0.05 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 -0.04 0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 -0.01 0.00 0.00 0.00 0.05 -0.00 -0.07 -0.00 0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.15 0.04 0.09 -0.00 0.00 0.01 -0.00 0.01 -0.01 0.01 -0.04 -0.16 -0.14 0.00 0.08 -0.00 0.01 -0.01 -0.00 0.00 0.00 -0.16 -0.00 0.07 -0.04 -0.03 -0.12 0.00 0.00 0.00 0.00 -0.01 0.00 0.10 0.02 0.04 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.02 0.01 0.02 -0.02 -0.02 0.01 -0.02 0.01 0.57 0.03 -0.17 -0.01 0.00 0.01 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.49 0.03 -0.14 0.37 0.10 0.20 -0.01 -0.00 0.01 0.16 -0.01 -0.13 -0.01 -0.00 0.02 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.03 0.00 0.00 0.03 0.00 -0.02 0.04 0.00 -0.00 0.01 -0.03 0.00 -0.01 0.01 -0.01 -0.06 0.12 -0.00 0.01 0.00 0.01 0.06 -0.05 -0.09 0.01 -0.08 0.09 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.02 -0.11 0.09 0.08 -0.07 -0.12 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.07 -0.01 0.00 -0.08 0.13 0.03 0.01 0.00 0.00 -0.06 -0.00 0.04 0.03 -0.00 0.05 0.02 -0.08 0.00 -0.29 0.37 0.24 -0.16 0.39 -0.12 0.03 0.00 -0.01 0.00 -0.00 -0.01 -0.14 0.36 -0.12 -0.22 0.30 0.19 0.03 0.00 -0.01 0.02 0.00 0.01 0.14 0.01 -0.04 0.01 -0.00 -0.01 0.09 0.00 -0.12 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.11 -0.01 -0.02 -0.09 -0.01 0.07 -0.15 -0.02 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.02 0.04 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.03 0.00 -0.03 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.03 0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 0.25 0.03 -0.01 -0.03 0.04 0.01 -0.00 -0.00 -0.00 0.19 0.01 -0.13 0.21 0.06 0.22 0.34 -0.15 -0.03 -0.10 0.13 0.09 -0.05 0.12 -0.04 -0.00 0.00 0.00 -0.00 0.01 0.03 -0.04 0.11 -0.04 -0.07 0.10 0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.49 -0.05 0.15 -0.00 0.00 0.00 -0.31 -0.00 0.38 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.03 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.09 -0.06 -0.28 0.00 0.00 -0.01 -0.00 0.02 -0.01 0.00 0.05 0.19 -0.19 0.02 0.17 0.00 -0.02 0.02 -0.00 -0.01 0.01 0.17 -0.03 -0.20 0.02 -0.05 -0.20 -0.00 0.00 0.00 0.00 0.01 -0.03 -0.11 0.08 0.37 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.03 -0.01 -0.00 0.01 0.00 0.01 -0.02 0.01 0.35 0.04 -0.02 -0.00 0.02 0.09 -0.01 0.02 -0.00 -0.00 -0.01 0.01 -0.27 -0.05 -0.08 0.21 0.01 -0.08 0.00 0.00 0.00 0.07 -0.11 -0.50 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.04 0.01 -0.01 -0.00 0.07 0.08 -0.31 0.01 -0.00 -0.02 -0.09 0.04 0.20 0.02 -0.16 0.18 -0.01 0.00 0.01 -0.02 -0.00 0.01 0.00 0.16 -0.24 0.08 0.00 -0.23 0.02 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.09 -0.12 0.41 -0.01 0.00 0.02 -0.00 -0.00 0.00 -0.04 -0.03 -0.02 -0.04 0.06 -0.01 0.20 -0.32 -0.07 -0.15 0.31 -0.02 0.03 0.00 -0.00 0.00 0.00 0.01 0.16 -0.27 -0.06 -0.10 0.23 -0.06 -0.03 -0.00 0.00 0.01 -0.00 -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 -0.00 -0.00 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 0.10 -0.17 -0.04 0.01 0.01 0.02 -0.17 0.25 0.12 -0.12 0.27 -0.04 -0.03 -0.01 -0.02 -0.02 -0.00 -0.00 0.12 -0.25 0.04 0.16 -0.23 -0.11 0.03 0.00 0.01 0.03 0.01 0.02 -0.00 -0.00 -0.00 -0.09 0.14 0.04 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 -0.03 -0.01 -0.00 -0.01 0.02 -0.00 0.24 -0.26 -0.29 0.07 -0.30 0.22 0.01 -0.00 -0.02 0.00 -0.01 -0.01 -0.05 0.23 -0.20 -0.16 0.16 0.24 -0.02 0.00 0.02 -0.03 -0.01 -0.02 0.00 -0.00 -0.00 -0.02 0.00 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 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 -0.01 0.02 -0.02 -0.02 -0.22 -0.05 -0.10 -0.02 0.03 0.02 -0.01 0.03 0.00 0.33 0.09 0.18 0.30 0.04 -0.01 0.01 -0.02 -0.00 0.02 -0.02 -0.02 -0.31 -0.04 -0.01 -0.28 -0.08 -0.17 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.13 0.04 0.10 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.02 -0.02 0.00 0.03 -0.04 -0.03 0.00 -0.03 0.03 -0.30 0.02 0.22 0.01 -0.00 -0.01 0.00 0.01 -0.02 -0.02 0.02 0.02 0.27 -0.02 -0.22 0.24 0.10 0.26 -0.00 -0.00 -0.00 0.19 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 0.00 -0.00 -0.00 0.04 -0.06 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 -0.44 0.78 0.26 -0.06 -0.08 -0.35 -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 -0.04 -0.08 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.16 0.29 0.09 0.17 0.18 0.90 -0.00 0.04 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.02 -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 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.02 0.04 -0.01 -0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.04 -0.03 -0.11 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.07 -0.06 -0.20 -0.46 0.07 0.54 0.00 0.00 0.00 0.64 0.11 0.10 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.01 0.04 -0.04 0.01 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.04 0.04 0.12 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.16 -0.14 -0.48 0.41 -0.06 -0.49 -0.00 -0.00 -0.00 0.52 0.09 0.09 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 0.04 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 0.05 0.23 -0.12 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.05 -0.17 0.04 -0.52 0.63 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 -0.01 0.02 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.02 -0.07 -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 0.01 -0.01 -0.00 -0.01 -0.01 -0.03 -0.01 0.13 -0.18 0.04 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.42 0.24 0.81 0.01 -0.12 0.14 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.02 -0.07 -0.01 0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 0.03 0.09 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.24 0.22 0.75 0.13 -0.02 -0.16 -0.00 -0.00 -0.00 0.51 0.09 0.08 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.02 -0.06 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 -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 -0.02 0.02 -0.37 0.20 0.73 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.02 0.03 -0.34 0.40 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.02 -0.08 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 0.31 0.26 0.89 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.04 -0.13 0.02 0.14 0.00 0.00 0.00 -0.05 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 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 0.05 -0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.06 0.04 -0.59 0.76 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.10 0.06 0.20 -0.00 0.01 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.06 -0.01 -0.06 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 0.02 0.20 -0.00 -0.00 -0.00 0.68 0.14 0.69 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -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 -0.09 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.19 0.11 0.95 0.00 0.00 0.00 -0.14 -0.03 -0.14 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.93 0.33 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 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 18.99840 18.99840 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 301.10267 5157.07184 7374.99483 9971.80612 0.99977 0.02077 -0.00596 -0.02079 0.99978 -0.00288 0.0059 0.003 0.99998 asymmetric 1 0.01680 0.01174 0.00869 0.34995 0.24471 0.18098 697089.2 51.00 61.23 85.24 99.50 120.54 184.87 239.23 264.91 289.39 341.07 381.38 424.44 453.06 487.76 501.84 567.16 582.05 608.63 648.73 677.18 740.82 751.49 770.58 786.89 822.52 832.76 910.24 931.19 938.83 978.83 991.83 1045.66 1063.14 1094.65 1111.41 1174.30 1181.08 1193.82 1218.40 1262.92 1267.71 1306.03 1310.46 1352.09 1375.85 1388.71 1398.64 1418.03 1448.12 1476.54 1485.07 1516.45 1522.11 1550.61 1613.74 1634.17 1655.07 1687.03 1693.14 1711.31 1718.74 1746.75 1757.77 1767.64 1778.01 1850.36 1864.65 1904.88 1913.28 1915.70 1928.09 1966.96 1999.24 2048.54 2064.51 2121.75 2137.30 2151.00 2168.73 2202.71 2208.26 2320.03 2354.20 2354.97 2374.56 4443.16 4559.04 4569.57 4588.13 4592.64 4597.51 4604.60 4613.05 4633.31 4638.11 4679.37 4689.66 5172.95 0.265507 0.282249 0.283193 0.220242 -1056.755777 -1056.739035 -1056.738091 -1056.801042 177.114 67.602 132.492 0.000 0.000 0.000 0.889 2.981 43.004 0.889 2.981 34.294 175.337 61.640 55.194 1 0.594 1.982 5.499 2 0.595 1.980 5.137 3 0.597 1.974 4.482 4 0.598 1.969 4.177 5 0.601 1.960 3.800 6 0.611 1.925 2.969 7 0.624 1.884 2.477 8 0.631 1.861 2.286 9 0.638 1.838 2.123 10 0.656 1.784 1.825 11 0.671 1.737 1.628 12 0.689 1.683 1.445 13 0.702 1.645 1.336 14 0.719 1.598 1.217 15 0.726 1.578 1.172 16 0.761 1.483 0.984 17 0.770 1.460 0.946 18 0.785 1.420 0.882 19 0.810 1.359 0.793 20 0.828 1.315 0.736 21 0.870 1.217 0.622 22 0.877 1.201 0.605 23 0.891 1.171 0.575 24 0.902 1.146 0.551 25 0.928 1.093 0.501 26 0.935 1.077 0.488 0.661343e+21 20.820427 47.940805 0.461941e+06 5.664586 13.043192 0.100000e+01 0.000000 0.000000 0.205365e+09 8.312526 19.140298 0.697132e+07 6.843315 15.757315 anol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1057.0212843 1.736E-9 6.598E-6 0.2655072 0.2822491 -1056.7390352 -1056.738091 -1056.8010421 -7.2922381,0.0920058,7.2002322,-1.2847523,3.9240497,-2.5718347 C01 [X(C16H13F2N3O1)] -0.9587332 1.5768708 -0.4241931 -0.2667194 0.1383058 0.214975 0.1717735 -0.783763 -0.5142114 0.2215146 -0.5813964 -1.1764542 -1.7081671 0.5174928 0.2087042 0.4893906 -0.3577551 -0.0944702 0.211544 -0.0995469 -0.3148052 -0.9082419 -0.0785114 0.1326709 -0.1249457 -0.9951911 0.1473101 0.1950923 0.1409344 -1.0366961 -0.1912796 -0.0582944 -0.0487332 -0.0184914 -0.9712137 -0.1384249 -0.0549923 0.0211308 -0.0116727 -0.2848027 -0.0552424 0.0403383 -0.0326858 -0.4454645 -0.205928 -0.0232907 -0.5639094 -0.6598979 -0.3779159 0.0474202 0.0114204 -0.0547393 -0.9788118 -0.0105876 0.0079239 0.0997572 -0.6744069 0.8606624 0.079997 -0.1168851 0.1259413 0.6446487 -0.1659777 -0.2359543 -0.1681756 0.8482039 0.2094759 0.0836342 -0.0591435 0.0653504 0.7858674 0.0797003 0.031169 0.0965639 0.0487383 -0.0193243 -0.1890054 0.0034148 -0.1502748 -0.193874 0.0090624 -0.0619554 0.0431284 -0.218959 -0.2375239 -0.0501486 0.0265748 -0.1231276 0.1314727 0.0939281 0.0812695 -0.2339027 -0.2233665 0.0658171 -0.0458619 -0.0118651 -0.0603532 -0.1138841 0.0282653 0.0223858 0.0692705 0.0496305 0.0241375 -0.0203285 0.0270545 -0.0017478 -0.1595971 0.0317544 0.0378127 0.0508222 0.0549143 0.1709743 -0.1113573 -0.2523147 -0.1386401 0.7407045 0.5148364 -0.2579924 0.5505809 1.1710611 -0.1533593 -0.0090192 -0.0303136 0.0394298 -0.0100666 -0.0373061 -0.0601184 0.0983452 0.0264188 -0.3146613 0.0763784 0.0347008 -0.002795 -0.1468543 0.0133647 -0.1741805 0.0732126 -0.0655284 -0.1941197 0.0069891 0.0286543 0.05474 -0.172401 -0.0018022 0.1988939 -0.0521688 -0.1158821 -0.1604004 -0.0181249 -0.0076488 0.0338072 -0.1936365 -0.1969859 -0.021324 0.0671731 -0.0889588 -0.1574304 -0.0247196 -0.0471866 -0.0085016 -0.1272737 0.1162486 -0.0356782 0.0814126 0.0025204 0.0764825 -0.0887749 -0.0474215 0.0246119 0.9413566 0.1585332 0.0457509 0.2251511 0.2337801 1.7605828 -0.5361296 -0.1849333 -0.5060889 0.2928073 0.1434025 -0.1562943 0.1202794 0.4407192 -0.1700563 0.0066756 -0.0587624 0.0141759 0.0426803 0.0142966 -0.0428956 -0.0560258 0.0993314 0.0246713 -0.0279752 -0.038763 -0.0291455 0.3413463 0.0237007 -0.0542192 0.006789 0.6775537 -0.0637333 0.0633056 0.030497 -0.0305468 -0.0535916 -0.0229309 0.0567529 -0.0377368 0.1027028 0.1456055 0.0139411 0.0446107 -0.0114952 0.0575683 -0.0448013 0.0009459 0.0114494 -0.0046601 0.0438035 0.0036128 -0.0839294 0.0087258 0.166385 -0.0051709 -0.0964582 -0.0227062 0.0435082 0.146443 0.0183622 0.0323631 0.0191988 0.1495567 -0.0523166 0.0253559 -0.0559966 0.0102919 0.1624456 -0.0055737 0.0265061 -0.0088275 0.1584984 0.0454136 0.026228 0.0447773 0.0247335 0.4599841 0.1521283 0.0407853 0.1482163 0.6855957 0.0978479 0.0255675 0.0972309 0.4376636 0.0924639 0.0451363 0.0383137 0.0454449 0.1748623 -0.0625901 0.0542791 -0.0673385 0.0121955 0.0316111 0.029729 -0.0721891 0.0205365 0.1924578 -0.0149768 -0.0875434 -0.0144433 0.0534156 0.1955751 -0.0076734 0.0414569 -0.001805 0.0946073 0.0452635 0.039449 0.0432242 -0.0060268 0.1776242 0.0234577 0.0469423 0.0316546 0.0193754 -0.0873157 0.0505245 -0.0978178 -0.0261069 0.2043249 0.0076245 0.0154524 0.0030132 0.1027189 0.0266183 0.0140148 0.0483022 0.1077209 0.1753897 0.006972 0.012882 0.0089987 -0.0882828 0.0189817 0.0129609 0.0214243 0.1139723 0.1796616 0.0055779 0.0017718 -0.0007981 0.069151 0.0472679 0.0034621 0.0402053 0.0643455 236.8527902|-22.9600926|302.701498|-10.6686819|16.8163049|289.1262655 -0.000003322 -0.000009154 -0.000007973 0.000012802 -0.000000453 -0.000000944 0.000000913 0.000011215 0.000013726 0.000008538 -0.000013033 -0.000017795 -0.000002156 -0.000015665 -0.000005366 0.000002621 0.000008641 0.000011875 0.000006629 0.000002134 -0.000018901 0.000000918 0.000000552 0.000005774 -0.000001635 0.000006565 0.000006273 0.000002926 -0.000011711 -0.000001991 0.000005362 0.000002916 0.000000904 -0.000002693 0.000001982 -0.000003968 -0.000003454 0.000004955 0.000012221 -0.000003113 0.000005510 -0.000002361 0.000006893 -0.000000691 -0.000002396 0.000005193 0.000001320 -0.000000171 -0.000001996 -0.000003690 -0.000008872 -0.000002574 -0.000002458 -0.000002878 -0.000004497 0.000005053 0.000021990 -0.000020082 0.000007435 0.000002551 -0.000003022 -0.000000926 -0.000002568 0.000004783 0.000013185 0.000000267 0.000000011 -0.000001257 -0.000002069 -0.000000700 0.000001130 -0.000000312 -0.000006446 -0.000010112 0.000006319 -0.000001782 0.000003284 0.000001983 -0.000001010 0.000001798 -0.000000535 0.000005247 -0.000008282 -0.000002080 0.000000899 0.000000110 0.000002008 0.000000229 0.000004584 -0.000000619 -0.000003856 -0.000001593 -0.000002535 -0.000002491 0.000001732 -0.000004282 0.000001479 -0.000003835 0.000001246 -0.000004492 -0.000000446 -0.000003984 0.000003879 -0.000000797 0.000005461 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 3-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H13F2N3O)] 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flutriafol/octanol/CONF7/opt- #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 flutriafol CONF7 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 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1797.4494146876 35 35 35 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 -0.0392319211 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.057432 0.000000 4.273815 6.279199 0.000000 4.133889 6.358127 2.956385 0.000000 5.250737 6.559213 2.794458 1.361298 0.000000 5.880745 6.678079 4.840599 2.190674 2.251988 0.000000 2.893862 5.677485 1.428941 2.499781 2.986531 4.535562 0.000000 2.992776 6.493543 2.410590 1.459997 2.460003 3.616321 1.552428 0.000000 3.094433 4.137064 2.428166 2.993341 3.415971 4.515961 1.541386 2.588025 0.000000 2.384183 6.349085 2.377330 3.826475 4.443139 5.939553 1.535494 2.516257 2.518418 0.000000 2.928645 3.629798 3.690128 3.157485 3.877955 4.239507 2.582377 2.997114 1.397791 3.419533 0.000000 4.230452 3.627787 2.786230 4.105704 4.145486 5.408704 2.528035 3.830337 1.399715 3.269121 2.406148 0.000000 1.367760 6.501479 3.705861 4.463114 5.364102 6.471456 2.571516 3.108380 3.149175 1.394998 3.551521 4.042358 0.000000 3.631965 7.216361 2.676377 4.871965 5.230474 7.011544 2.558575 3.614394 3.563925 1.400137 4.666607 3.895562 2.372450 0.000000 3.984486 2.364663 4.808764 4.327023 4.875277 4.924642 3.862505 4.370012 2.430595 4.619457 1.394475 2.788049 4.658424 5.768003 0.000000 5.025065 2.365919 4.149583 5.067960 5.094846 5.972225 3.825333 4.983284 2.432050 4.505738 2.790926 1.392211 5.042678 5.155618 2.427055 0.000000 2.345278 7.438416 4.821749 5.804446 6.692082 7.829557 3.862674 4.405733 4.423254 2.450709 4.809641 5.125115 1.383708 2.783206 5.777527 6.040996 0.000000 4.111767 8.077133 4.067928 6.129524 6.585613 8.291071 3.848199 4.778883 4.727325 2.437920 5.691602 5.003628 2.744463 1.393840 6.714363 6.133090 2.407005 0.000000 4.635168 6.431568 4.253544 1.343063 2.205065 1.326700 3.644715 2.534495 3.771868 4.904582 3.435563 4.906850 5.286120 6.073231 4.367353 5.610392 6.618566 7.273355 0.000000 4.893152 1.365526 4.957828 5.125554 5.376982 5.731813 4.312056 5.165275 2.771545 5.030216 2.384899 2.382863 5.271466 5.939673 1.382838 1.384485 6.301794 6.875506 5.351987 0.000000 3.619538 8.181489 4.964179 6.528324 7.222098 8.654596 4.364192 5.105669 5.082851 2.828946 5.756165 5.535084 2.388947 2.417426 6.723368 6.529251 1.392847 1.393150 7.512751 7.039468 0.000000 6.125377 6.718403 4.063728 2.101732 1.322703 1.358319 4.153580 3.504502 4.269679 5.641571 4.405740 4.942092 6.443159 6.513480 5.159882 5.631961 7.802577 7.864721 2.103322 5.701053 8.436144 0.000000 3.579306 7.521658 2.561293 2.086937 2.801492 4.172258 2.149066 1.090941 3.497450 2.742884 4.063962 4.611801 3.424995 3.525757 5.442888 5.866225 4.543630 4.618446 3.188723 6.177385 5.048756 3.922461 0.000000 2.306706 6.528847 3.367986 2.059960 3.320024 3.908230 2.208365 1.086568 2.925352 2.755191 2.900023 4.297712 2.821300 4.021677 4.247141 5.308348 4.070587 4.987152 2.631317 5.253404 5.012447 4.145875 1.769754 0.000000 2.513959 4.489263 4.077972 2.871252 3.901789 3.932403 2.813702 2.682574 2.161771 3.560784 1.080522 3.395744 3.450333 4.928447 2.128256 3.871099 4.711547 5.893424 2.915882 3.355700 5.809392 4.364050 3.741353 2.248568 0.000000 4.786721 4.501975 2.450177 4.509446 4.338321 5.948320 2.700125 4.143550 2.150672 3.282701 3.388353 1.082271 4.300449 3.518314 3.870309 2.140689 5.268016 4.636170 5.497189 3.364308 5.406642 5.268053 4.716685 4.781252 4.296004 0.000000 4.514817 7.419697 2.262755 4.909685 4.982691 6.979195 2.739094 3.849420 3.775366 2.140357 5.047800 3.883412 3.355883 1.080864 6.120806 5.191424 3.864057 2.146809 6.200538 6.147401 3.394324 6.285825 3.667869 4.499027 5.416150 3.257560 0.000000 4.816252 6.282781 0.974700 2.505006 1.972117 4.124288 1.952912 2.478406 2.675034 3.219082 3.777869 3.037827 4.460377 3.641764 4.833409 4.276012 5.662931 5.032529 3.754958 5.003332 5.898314 3.200121 2.683538 3.521834 4.140291 2.817401 3.189593 0.000000 4.407919 2.597483 5.777192 4.875504 5.533685 5.158319 4.746427 5.015855 3.418294 5.458703 2.166429 3.871130 5.303053 6.679881 1.083224 3.401313 6.364134 7.563841 4.631829 2.143289 7.431198 5.635766 6.103094 4.714776 2.467812 4.953357 7.104003 5.755798 0.000000 5.997272 2.598432 4.792528 6.006084 5.874453 6.839512 4.693782 5.940795 3.420687 5.288329 3.874140 2.166046 5.890169 5.728523 3.400988 1.083368 6.781154 6.635259 6.584850 2.144590 7.118273 6.386009 6.760985 6.334918 4.954140 2.488691 5.649695 4.918039 4.282679 0.000000 2.546326 7.766923 5.787198 6.428360 7.437113 8.342011 4.704536 5.075162 5.111325 3.413870 5.240492 5.874063 2.133114 3.865919 6.096754 6.649781 1.083391 3.403919 7.081458 6.724559 2.171956 8.466915 5.269423 4.537202 5.016127 6.141934 4.946769 6.579829 6.525287 7.416261 0.000000 5.195748 8.853064 4.660165 6.970986 7.290789 9.130552 4.704197 5.667855 5.597819 3.411783 6.655438 5.703962 3.828391 2.146165 7.642023 6.818170 3.392126 1.083983 8.173610 7.683556 2.152733 8.595728 5.404200 5.971253 6.917195 5.170706 2.464969 5.613178 8.531749 7.194537 4.309298 0.000000 4.316505 6.583344 4.928207 2.130137 3.232861 2.154915 4.058616 2.862627 4.125853 5.099332 3.499426 5.378897 5.192609 6.373468 4.384702 6.006145 6.454646 7.452305 1.078835 5.557544 7.492313 3.160567 3.542920 2.520992 2.699962 6.075162 6.668511 4.584538 4.449410 7.038782 6.760397 8.419773 0.000000 4.490610 9.019896 6.014205 7.587734 8.295944 9.711503 5.448027 6.153536 6.126900 3.912809 6.750757 6.520818 3.373441 3.403215 7.652889 7.444583 2.148035 2.158097 8.548532 7.941713 1.083868 9.512178 6.051045 6.005935 6.785429 6.367979 4.293901 6.957060 8.317199 7.975451 2.506820 2.491428 8.479354 0.000000 7.136458 7.138717 4.658791 3.142070 2.103348 2.154351 4.982870 4.489614 5.034767 6.488276 5.250330 5.484373 7.386132 7.244478 5.860765 6.077045 8.739274 8.622026 3.146327 6.225776 9.294067 1.079261 4.829399 5.198157 5.326733 5.708988 6.889296 3.713518 6.345732 6.697673 9.447676 9.280369 4.175006 10.372570 0.000000 C16H13F2N3O 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3499546 0.2447108 0.1809844 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= 562 RedAO= T EigKep= 1.02D-06 NBF= 562 NBsUse= 560 1.00D-06 EigRej= 6.86D-07 NBFU= 560 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= 582 582 582 582 582 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1057.02128431918 -1057.02128432 1 1.052872434408e+03 -6.066005767318e+03 2.158703849831e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774175838 LenY= 3773834198 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. PT674.800S Sat Jul 3 17:29:10 2021 GINC-BELVIS24 PAULAPLA 03-Jul-2021 0 Wavefunction flutriafolCONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1057.0212843 RMSD=6.082e-09 Dipole=-0.9587331,1.576871,-0.4241932 Quadrupole=-7.2922384,0.0920068,7.2002316,-1.2847525,3.9240495,-2.5718348 PG=C01 [X(C16H13F2N3O1)] 0 -0.3130958409 1.7105305298 -1.9190612661 0 4.5902894864 -1.4732909165 -0.3339492797 0 -1.0998548628 -0.0384644535 1.9002998626 0 -1.7576186028 -1.8330072082 -0.3551764881 0 -1.7810652519 -2.523127442 0.8179886741 0 -1.5866978641 -3.9429121181 -0.9192164165 0 -0.7420284096 0.2640114041 0.550358732 0 -1.8093902545 -0.3741216367 -0.3789187498 0 0.6912751212 -0.2300163872 0.272064311 0 -0.8032731508 1.7921007772 0.4127626257 0 1.1104161788 -0.6726583567 -0.9857948834 0 1.6199052504 -0.2063749434 1.3191021994 0 -0.5749496106 2.4478010403 -0.7971734397 0 -1.0637107684 2.6103201132 1.5186892419 0 2.4219358649 -1.0959953153 -1.1985436702 0 2.9350286154 -0.6201335166 1.1254369943 0 -0.5963997181 3.8237309412 -0.9421013793 0 -1.0892191973 3.9994716967 1.407349201 0 -1.6370875207 -2.6981272104 -1.3754007244 0 3.3043983109 -1.0593195306 -0.1345150141 0 -0.8557801954 4.6107518821 0.1774269977 0 -1.6729367351 -3.7820191749 0.426780474 0 -2.7888089552 -0.0488913732 -0.0251994924 0 -1.6931609382 -0.0677041847 -1.4148866079 0 0.4286259537 -0.6896322821 -1.8238891929 0 1.3114838087 0.1347588823 2.2988028928 0 -1.2458778086 2.1446987581 2.4769580068 0 -1.243182156 -1.0012339418 1.9510240945 0 2.7516788832 -1.4477384183 -2.1685548227 0 3.6588855291 -0.6056962892 1.9313579538 0 -0.4098561901 4.255017785 -1.9182827903 0 -1.2927255189 4.6017611765 2.2853302648 0 -1.5917478815 -2.3833514764 -2.4062960612 0 -0.8746696522 5.6903916542 0.083665429 0 -1.6580440295 -4.599345101 1.1314506859 Gaussian 16 3-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H13F2N3O)] 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flutriafol/octanol/CONF7/opt- #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 flutriafol CONF7 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 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 584 A 562 A 562 896 584 78 78 1797.4494146876 35 35 35 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 -0.0392319211 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.057432 0.000000 4.273815 6.279199 0.000000 4.133889 6.358127 2.956385 0.000000 5.250737 6.559213 2.794458 1.361298 0.000000 5.880745 6.678079 4.840599 2.190674 2.251988 0.000000 2.893862 5.677485 1.428941 2.499781 2.986531 4.535562 0.000000 2.992776 6.493543 2.410590 1.459997 2.460003 3.616321 1.552428 0.000000 3.094433 4.137064 2.428166 2.993341 3.415971 4.515961 1.541386 2.588025 0.000000 2.384183 6.349085 2.377330 3.826475 4.443139 5.939553 1.535494 2.516257 2.518418 0.000000 2.928645 3.629798 3.690128 3.157485 3.877955 4.239507 2.582377 2.997114 1.397791 3.419533 0.000000 4.230452 3.627787 2.786230 4.105704 4.145486 5.408704 2.528035 3.830337 1.399715 3.269121 2.406148 0.000000 1.367760 6.501479 3.705861 4.463114 5.364102 6.471456 2.571516 3.108380 3.149175 1.394998 3.551521 4.042358 0.000000 3.631965 7.216361 2.676377 4.871965 5.230474 7.011544 2.558575 3.614394 3.563925 1.400137 4.666607 3.895562 2.372450 0.000000 3.984486 2.364663 4.808764 4.327023 4.875277 4.924642 3.862505 4.370012 2.430595 4.619457 1.394475 2.788049 4.658424 5.768003 0.000000 5.025065 2.365919 4.149583 5.067960 5.094846 5.972225 3.825333 4.983284 2.432050 4.505738 2.790926 1.392211 5.042678 5.155618 2.427055 0.000000 2.345278 7.438416 4.821749 5.804446 6.692082 7.829557 3.862674 4.405733 4.423254 2.450709 4.809641 5.125115 1.383708 2.783206 5.777527 6.040996 0.000000 4.111767 8.077133 4.067928 6.129524 6.585613 8.291071 3.848199 4.778883 4.727325 2.437920 5.691602 5.003628 2.744463 1.393840 6.714363 6.133090 2.407005 0.000000 4.635168 6.431568 4.253544 1.343063 2.205065 1.326700 3.644715 2.534495 3.771868 4.904582 3.435563 4.906850 5.286120 6.073231 4.367353 5.610392 6.618566 7.273355 0.000000 4.893152 1.365526 4.957828 5.125554 5.376982 5.731813 4.312056 5.165275 2.771545 5.030216 2.384899 2.382863 5.271466 5.939673 1.382838 1.384485 6.301794 6.875506 5.351987 0.000000 3.619538 8.181489 4.964179 6.528324 7.222098 8.654596 4.364192 5.105669 5.082851 2.828946 5.756165 5.535084 2.388947 2.417426 6.723368 6.529251 1.392847 1.393150 7.512751 7.039468 0.000000 6.125377 6.718403 4.063728 2.101732 1.322703 1.358319 4.153580 3.504502 4.269679 5.641571 4.405740 4.942092 6.443159 6.513480 5.159882 5.631961 7.802577 7.864721 2.103322 5.701053 8.436144 0.000000 3.579306 7.521658 2.561293 2.086937 2.801492 4.172258 2.149066 1.090941 3.497450 2.742884 4.063962 4.611801 3.424995 3.525757 5.442888 5.866225 4.543630 4.618446 3.188723 6.177385 5.048756 3.922461 0.000000 2.306706 6.528847 3.367986 2.059960 3.320024 3.908230 2.208365 1.086568 2.925352 2.755191 2.900023 4.297712 2.821300 4.021677 4.247141 5.308348 4.070587 4.987152 2.631317 5.253404 5.012447 4.145875 1.769754 0.000000 2.513959 4.489263 4.077972 2.871252 3.901789 3.932403 2.813702 2.682574 2.161771 3.560784 1.080522 3.395744 3.450333 4.928447 2.128256 3.871099 4.711547 5.893424 2.915882 3.355700 5.809392 4.364050 3.741353 2.248568 0.000000 4.786721 4.501975 2.450177 4.509446 4.338321 5.948320 2.700125 4.143550 2.150672 3.282701 3.388353 1.082271 4.300449 3.518314 3.870309 2.140689 5.268016 4.636170 5.497189 3.364308 5.406642 5.268053 4.716685 4.781252 4.296004 0.000000 4.514817 7.419697 2.262755 4.909685 4.982691 6.979195 2.739094 3.849420 3.775366 2.140357 5.047800 3.883412 3.355883 1.080864 6.120806 5.191424 3.864057 2.146809 6.200538 6.147401 3.394324 6.285825 3.667869 4.499027 5.416150 3.257560 0.000000 4.816252 6.282781 0.974700 2.505006 1.972117 4.124288 1.952912 2.478406 2.675034 3.219082 3.777869 3.037827 4.460377 3.641764 4.833409 4.276012 5.662931 5.032529 3.754958 5.003332 5.898314 3.200121 2.683538 3.521834 4.140291 2.817401 3.189593 0.000000 4.407919 2.597483 5.777192 4.875504 5.533685 5.158319 4.746427 5.015855 3.418294 5.458703 2.166429 3.871130 5.303053 6.679881 1.083224 3.401313 6.364134 7.563841 4.631829 2.143289 7.431198 5.635766 6.103094 4.714776 2.467812 4.953357 7.104003 5.755798 0.000000 5.997272 2.598432 4.792528 6.006084 5.874453 6.839512 4.693782 5.940795 3.420687 5.288329 3.874140 2.166046 5.890169 5.728523 3.400988 1.083368 6.781154 6.635259 6.584850 2.144590 7.118273 6.386009 6.760985 6.334918 4.954140 2.488691 5.649695 4.918039 4.282679 0.000000 2.546326 7.766923 5.787198 6.428360 7.437113 8.342011 4.704536 5.075162 5.111325 3.413870 5.240492 5.874063 2.133114 3.865919 6.096754 6.649781 1.083391 3.403919 7.081458 6.724559 2.171956 8.466915 5.269423 4.537202 5.016127 6.141934 4.946769 6.579829 6.525287 7.416261 0.000000 5.195748 8.853064 4.660165 6.970986 7.290789 9.130552 4.704197 5.667855 5.597819 3.411783 6.655438 5.703962 3.828391 2.146165 7.642023 6.818170 3.392126 1.083983 8.173610 7.683556 2.152733 8.595728 5.404200 5.971253 6.917195 5.170706 2.464969 5.613178 8.531749 7.194537 4.309298 0.000000 4.316505 6.583344 4.928207 2.130137 3.232861 2.154915 4.058616 2.862627 4.125853 5.099332 3.499426 5.378897 5.192609 6.373468 4.384702 6.006145 6.454646 7.452305 1.078835 5.557544 7.492313 3.160567 3.542920 2.520992 2.699962 6.075162 6.668511 4.584538 4.449410 7.038782 6.760397 8.419773 0.000000 4.490610 9.019896 6.014205 7.587734 8.295944 9.711503 5.448027 6.153536 6.126900 3.912809 6.750757 6.520818 3.373441 3.403215 7.652889 7.444583 2.148035 2.158097 8.548532 7.941713 1.083868 9.512178 6.051045 6.005935 6.785429 6.367979 4.293901 6.957060 8.317199 7.975451 2.506820 2.491428 8.479354 0.000000 7.136458 7.138717 4.658791 3.142070 2.103348 2.154351 4.982870 4.489614 5.034767 6.488276 5.250330 5.484373 7.386132 7.244478 5.860765 6.077045 8.739274 8.622026 3.146327 6.225776 9.294067 1.079261 4.829399 5.198157 5.326733 5.708988 6.889296 3.713518 6.345732 6.697673 9.447676 9.280369 4.175006 10.372570 0.000000 C16H13F2N3O 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3499546 0.2447108 0.1809844 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= 562 RedAO= T EigKep= 1.02D-06 NBF= 562 NBsUse= 560 1.00D-06 EigRej= 6.86D-07 NBFU= 560 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= 582 582 582 582 582 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1057.02128431918 -1057.02128432 1 1.052872434408e+03 -6.066005767318e+03 2.158703849831e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774175838 LenY= 3773834198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.1705 239.79 0.0410 0.000 75 82 0.19961 76 79 -0.13542 77 79 0.38561 78 79 -0.28672 78 80 -0.36701 78 81 0.11977 78 82 0.12066 -1056.83127228 2 Singlet-A 5.1751 239.58 0.0595 0.000 75 80 -0.12229 76 79 0.25845 76 83 -0.15384 77 79 0.12439 78 79 -0.38396 78 80 0.39139 78 82 0.18071 3 Singlet-A 5.3740 230.71 0.1057 0.000 76 79 0.11667 77 79 0.37656 78 79 0.49249 78 80 0.10024 78 82 0.21480 4 Singlet-A 5.6228 220.50 0.0140 0.000 75 79 0.14341 78 80 0.17369 78 81 0.64202 5 Singlet-A 5.6758 218.45 0.0407 0.000 75 79 0.23830 75 80 -0.11360 76 79 0.19723 77 79 -0.20793 77 80 0.47732 78 80 -0.26396 78 82 0.11319 6 Singlet-A 5.7138 216.99 0.0286 0.000 75 79 0.17054 75 80 0.10331 76 79 0.10326 77 79 -0.20652 77 80 -0.39009 77 81 -0.11158 78 82 0.43063 78 83 -0.18659 7 Singlet-A 5.8264 212.80 0.0048 0.000 75 79 0.34532 75 81 0.11860 75 82 0.19346 77 81 -0.20453 77 82 -0.23613 78 80 0.14169 78 81 -0.15779 78 82 -0.27793 78 83 -0.30699 8 Singlet-A 5.8949 210.32 0.0039 0.000 75 79 0.30768 75 80 0.27843 76 79 -0.28018 76 80 0.10273 77 80 0.15802 77 81 0.29277 77 82 -0.16350 77 83 -0.13121 78 82 0.18904 78 83 0.10421 9 Singlet-A 5.9216 209.38 0.0351 0.000 76 79 0.41353 76 80 -0.17874 76 81 -0.15622 76 83 0.12802 77 81 0.38469 77 82 -0.16290 77 83 -0.18226 10 Singlet-A 5.9432 208.62 0.0307 0.000 75 79 0.18193 75 80 -0.10856 76 79 0.16093 76 80 0.34814 77 80 -0.11358 77 81 -0.12445 77 82 -0.18783 78 82 -0.11044 78 83 0.44546 PT34372.900S Sat Jul 3 18:05:04 2021 GINC-BELVIS24 PAULAPLA 03-Jul-2021 0 Electronic spectrum flutriafol CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1057.0212843 RMSD=4.307e-09 PG=C01[X(C16H13F2N3O1)] 0 -0.3130958409 1.7105305298 -1.9190612661 0 4.5902894864 -1.4732909165 -0.3339492797 0 -1.0998548628 -0.0384644535 1.9002998626 0 -1.7576186028 -1.8330072082 -0.3551764881 0 -1.7810652519 -2.523127442 0.8179886741 0 -1.5866978641 -3.9429121181 -0.9192164165 0 -0.7420284096 0.2640114041 0.550358732 0 -1.8093902545 -0.3741216367 -0.3789187498 0 0.6912751212 -0.2300163872 0.272064311 0 -0.8032731508 1.7921007772 0.4127626257 0 1.1104161788 -0.6726583567 -0.9857948834 0 1.6199052504 -0.2063749434 1.3191021994 0 -0.5749496106 2.4478010403 -0.7971734397 0 -1.0637107684 2.6103201132 1.5186892419 0 2.4219358649 -1.0959953153 -1.1985436702 0 2.9350286154 -0.6201335166 1.1254369943 0 -0.5963997181 3.8237309412 -0.9421013793 0 -1.0892191973 3.9994716967 1.407349201 0 -1.6370875207 -2.6981272104 -1.3754007244 0 3.3043983109 -1.0593195306 -0.1345150141 0 -0.8557801954 4.6107518821 0.1774269977 0 -1.6729367351 -3.7820191749 0.426780474 0 -2.7888089552 -0.0488913732 -0.0251994924 0 -1.6931609382 -0.0677041847 -1.4148866079 0 0.4286259537 -0.6896322821 -1.8238891929 0 1.3114838087 0.1347588823 2.2988028928 0 -1.2458778086 2.1446987581 2.4769580068 0 -1.243182156 -1.0012339418 1.9510240945 0 2.7516788832 -1.4477384183 -2.1685548227 0 3.6588855291 -0.6056962892 1.9313579538 0 -0.4098561901 4.255017785 -1.9182827903 0 -1.2927255189 4.6017611765 2.2853302648 0 -1.5917478815 -2.3833514764 -2.4062960612 0 -0.8746696522 5.6903916542 0.083665429 0 -1.6580440295 -4.599345101 1.1314506859 Gaussian 16 3-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H13F2N3O)] 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/flutriafol/octanol/CONF7/opt- #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 flutriafol CONF7 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 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1107 A 975 A 975 1419 1107 78 78 1797.4494146876 35 35 35 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 -0.0392319211 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.057432 0.000000 4.273815 6.279199 0.000000 4.133889 6.358127 2.956385 0.000000 5.250737 6.559213 2.794458 1.361298 0.000000 5.880745 6.678079 4.840599 2.190674 2.251988 0.000000 2.893862 5.677485 1.428941 2.499781 2.986531 4.535562 0.000000 2.992776 6.493543 2.410590 1.459997 2.460003 3.616321 1.552428 0.000000 3.094433 4.137064 2.428166 2.993341 3.415971 4.515961 1.541386 2.588025 0.000000 2.384183 6.349085 2.377330 3.826475 4.443139 5.939553 1.535494 2.516257 2.518418 0.000000 2.928645 3.629798 3.690128 3.157485 3.877955 4.239507 2.582377 2.997114 1.397791 3.419533 0.000000 4.230452 3.627787 2.786230 4.105704 4.145486 5.408704 2.528035 3.830337 1.399715 3.269121 2.406148 0.000000 1.367760 6.501479 3.705861 4.463114 5.364102 6.471456 2.571516 3.108380 3.149175 1.394998 3.551521 4.042358 0.000000 3.631965 7.216361 2.676377 4.871965 5.230474 7.011544 2.558575 3.614394 3.563925 1.400137 4.666607 3.895562 2.372450 0.000000 3.984486 2.364663 4.808764 4.327023 4.875277 4.924642 3.862505 4.370012 2.430595 4.619457 1.394475 2.788049 4.658424 5.768003 0.000000 5.025065 2.365919 4.149583 5.067960 5.094846 5.972225 3.825333 4.983284 2.432050 4.505738 2.790926 1.392211 5.042678 5.155618 2.427055 0.000000 2.345278 7.438416 4.821749 5.804446 6.692082 7.829557 3.862674 4.405733 4.423254 2.450709 4.809641 5.125115 1.383708 2.783206 5.777527 6.040996 0.000000 4.111767 8.077133 4.067928 6.129524 6.585613 8.291071 3.848199 4.778883 4.727325 2.437920 5.691602 5.003628 2.744463 1.393840 6.714363 6.133090 2.407005 0.000000 4.635168 6.431568 4.253544 1.343063 2.205065 1.326700 3.644715 2.534495 3.771868 4.904582 3.435563 4.906850 5.286120 6.073231 4.367353 5.610392 6.618566 7.273355 0.000000 4.893152 1.365526 4.957828 5.125554 5.376982 5.731813 4.312056 5.165275 2.771545 5.030216 2.384899 2.382863 5.271466 5.939673 1.382838 1.384485 6.301794 6.875506 5.351987 0.000000 3.619538 8.181489 4.964179 6.528324 7.222098 8.654596 4.364192 5.105669 5.082851 2.828946 5.756165 5.535084 2.388947 2.417426 6.723368 6.529251 1.392847 1.393150 7.512751 7.039468 0.000000 6.125377 6.718403 4.063728 2.101732 1.322703 1.358319 4.153580 3.504502 4.269679 5.641571 4.405740 4.942092 6.443159 6.513480 5.159882 5.631961 7.802577 7.864721 2.103322 5.701053 8.436144 0.000000 3.579306 7.521658 2.561293 2.086937 2.801492 4.172258 2.149066 1.090941 3.497450 2.742884 4.063962 4.611801 3.424995 3.525757 5.442888 5.866225 4.543630 4.618446 3.188723 6.177385 5.048756 3.922461 0.000000 2.306706 6.528847 3.367986 2.059960 3.320024 3.908230 2.208365 1.086568 2.925352 2.755191 2.900023 4.297712 2.821300 4.021677 4.247141 5.308348 4.070587 4.987152 2.631317 5.253404 5.012447 4.145875 1.769754 0.000000 2.513959 4.489263 4.077972 2.871252 3.901789 3.932403 2.813702 2.682574 2.161771 3.560784 1.080522 3.395744 3.450333 4.928447 2.128256 3.871099 4.711547 5.893424 2.915882 3.355700 5.809392 4.364050 3.741353 2.248568 0.000000 4.786721 4.501975 2.450177 4.509446 4.338321 5.948320 2.700125 4.143550 2.150672 3.282701 3.388353 1.082271 4.300449 3.518314 3.870309 2.140689 5.268016 4.636170 5.497189 3.364308 5.406642 5.268053 4.716685 4.781252 4.296004 0.000000 4.514817 7.419697 2.262755 4.909685 4.982691 6.979195 2.739094 3.849420 3.775366 2.140357 5.047800 3.883412 3.355883 1.080864 6.120806 5.191424 3.864057 2.146809 6.200538 6.147401 3.394324 6.285825 3.667869 4.499027 5.416150 3.257560 0.000000 4.816252 6.282781 0.974700 2.505006 1.972117 4.124288 1.952912 2.478406 2.675034 3.219082 3.777869 3.037827 4.460377 3.641764 4.833409 4.276012 5.662931 5.032529 3.754958 5.003332 5.898314 3.200121 2.683538 3.521834 4.140291 2.817401 3.189593 0.000000 4.407919 2.597483 5.777192 4.875504 5.533685 5.158319 4.746427 5.015855 3.418294 5.458703 2.166429 3.871130 5.303053 6.679881 1.083224 3.401313 6.364134 7.563841 4.631829 2.143289 7.431198 5.635766 6.103094 4.714776 2.467812 4.953357 7.104003 5.755798 0.000000 5.997272 2.598432 4.792528 6.006084 5.874453 6.839512 4.693782 5.940795 3.420687 5.288329 3.874140 2.166046 5.890169 5.728523 3.400988 1.083368 6.781154 6.635259 6.584850 2.144590 7.118273 6.386009 6.760985 6.334918 4.954140 2.488691 5.649695 4.918039 4.282679 0.000000 2.546326 7.766923 5.787198 6.428360 7.437113 8.342011 4.704536 5.075162 5.111325 3.413870 5.240492 5.874063 2.133114 3.865919 6.096754 6.649781 1.083391 3.403919 7.081458 6.724559 2.171956 8.466915 5.269423 4.537202 5.016127 6.141934 4.946769 6.579829 6.525287 7.416261 0.000000 5.195748 8.853064 4.660165 6.970986 7.290789 9.130552 4.704197 5.667855 5.597819 3.411783 6.655438 5.703962 3.828391 2.146165 7.642023 6.818170 3.392126 1.083983 8.173610 7.683556 2.152733 8.595728 5.404200 5.971253 6.917195 5.170706 2.464969 5.613178 8.531749 7.194537 4.309298 0.000000 4.316505 6.583344 4.928207 2.130137 3.232861 2.154915 4.058616 2.862627 4.125853 5.099332 3.499426 5.378897 5.192609 6.373468 4.384702 6.006145 6.454646 7.452305 1.078835 5.557544 7.492313 3.160567 3.542920 2.520992 2.699962 6.075162 6.668511 4.584538 4.449410 7.038782 6.760397 8.419773 0.000000 4.490610 9.019896 6.014205 7.587734 8.295944 9.711503 5.448027 6.153536 6.126900 3.912809 6.750757 6.520818 3.373441 3.403215 7.652889 7.444583 2.148035 2.158097 8.548532 7.941713 1.083868 9.512178 6.051045 6.005935 6.785429 6.367979 4.293901 6.957060 8.317199 7.975451 2.506820 2.491428 8.479354 0.000000 7.136458 7.138717 4.658791 3.142070 2.103348 2.154351 4.982870 4.489614 5.034767 6.488276 5.250330 5.484373 7.386132 7.244478 5.860765 6.077045 8.739274 8.622026 3.146327 6.225776 9.294067 1.079261 4.829399 5.198157 5.326733 5.708988 6.889296 3.713518 6.345732 6.697673 9.447676 9.280369 4.175006 10.372570 0.000000 C16H13F2N3O 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 0 288.1875063999998 AuxInfo=1/0/N:18,21,14,17,11,12,15,16,8,22,19,9,20,10,13,7,2,1,6,5,4,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:35FFONN2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s3;s4s7;s7;s7;s9;s9;s1s10;s10;s11;s12;s13;s14;s4s6;s2s15s16;s17s18;s5s6;s8;s8;s11;s12;s14;s3;s15;s16;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3499546 0.2447108 0.1809844 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= 975 RedAO= T EigKep= 1.22D-06 NBF= 975 NBsUse= 969 1.00D-06 EigRej= 9.98D-07 NBFU= 969 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= 1096 1092 1093 1096 1096 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1057.02539500667 -1057.09024988933 -0.064854882663 -1057.09027474191 -0.000024852578 -1057.09058786673 -0.000313124826 -1057.09062260940 -0.000034742671 -1057.09062701477 -0.000004405369 -1057.09062751213 -0.000000497357 -1057.09062756387 -0.000000051741 -1057.09062756620 -0.000000002334 -1057.09062756663 -0.000000000424 -1057.09062756668 -0.000000000051 -1057.09062756663 0.000000000050 -1057.09062757 12 1.052505781197e+03 -6.066091305028e+03 2.159086697504e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772395054 LenY= 3771168498 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. PT33894S Sat Jul 3 18:40:25 2021 GINC-BELVIS24 PAULAPLA 03-Jul-2021 0 Single Point flutriafol CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1057.0906276 RMSD=2.107e-09 Dipole=-0.9152904,1.5282578,-0.4367132 Quadrupole=-6.8505229,-0.2056166,7.0561395,-1.3082084,3.7838948,-2.6052034 PG=C01 [X(C16H13F2N3O1)] 0 -0.3130958409 1.7105305298 -1.9190612661 0 4.5902894864 -1.4732909165 -0.3339492797 0 -1.0998548628 -0.0384644535 1.9002998626 0 -1.7576186028 -1.8330072082 -0.3551764881 0 -1.7810652519 -2.523127442 0.8179886741 0 -1.5866978641 -3.9429121181 -0.9192164165 0 -0.7420284096 0.2640114041 0.550358732 0 -1.8093902545 -0.3741216367 -0.3789187498 0 0.6912751212 -0.2300163872 0.272064311 0 -0.8032731508 1.7921007772 0.4127626257 0 1.1104161788 -0.6726583567 -0.9857948834 0 1.6199052504 -0.2063749434 1.3191021994 0 -0.5749496106 2.4478010403 -0.7971734397 0 -1.0637107684 2.6103201132 1.5186892419 0 2.4219358649 -1.0959953153 -1.1985436702 0 2.9350286154 -0.6201335166 1.1254369943 0 -0.5963997181 3.8237309412 -0.9421013793 0 -1.0892191973 3.9994716967 1.407349201 0 -1.6370875207 -2.6981272104 -1.3754007244 0 3.3043983109 -1.0593195306 -0.1345150141 0 -0.8557801954 4.6107518821 0.1774269977 0 -1.6729367351 -3.7820191749 0.426780474 0 -2.7888089552 -0.0488913732 -0.0251994924 0 -1.6931609382 -0.0677041847 -1.4148866079 0 0.4286259537 -0.6896322821 -1.8238891929 0 1.3114838087 0.1347588823 2.2988028928 0 -1.2458778086 2.1446987581 2.4769580068 0 -1.243182156 -1.0012339418 1.9510240945 0 2.7516788832 -1.4477384183 -2.1685548227 0 3.6588855291 -0.6056962892 1.9313579538 0 -0.4098561901 4.255017785 -1.9182827903 0 -1.2927255189 4.6017611765 2.2853302648 0 -1.5917478815 -2.3833514764 -2.4062960612 0 -0.8746696522 5.6903916542 0.083665429 0 -1.6580440295 -4.599345101 1.1314506859