Gaussian 16 GINC-GANDULLAS MLEIFERM Optimization CONF56 octanol EM64L-G16RevC.01 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 100 100 682 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C19H11F5N2O2)] C1[X(C19H11F5N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 383.2075159999998 0 1 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3794,-.3669,-1.0746;-2.6042,-.6863,-.0655;-3.7391,-1.4277,.2256;-4.7243,-1.7347,-.8596;-4.0053,-1.8327,1.5299;-3.1239,-1.4943,2.5421;-1.9892,-.7442,2.2679;-1.2998,-.4728,3.0569;-1.7443,-.3509,.9665;-.577,.3275,.6992;-4.1695,-1.7209,-2.0757;-5.7181,-.8347,-.8785;-5.2938,-2.9333,-.7018;-3.3227,-1.8112,3.5566;1.4118,4.1428,-.5714;.5119,3.6041,-.3063;.591,2.2513,.0012;-.618,1.6311,.3498;-1.7751,2.2437,.3886;-1.8259,3.5313,.0683;-2.8044,3.9954,.1039;-.7081,4.2601,-.2876;-.787,5.3082,-.5378;-4.8889,-2.4106,1.7658;1.947,1.6215,-.009;2.9414,2.3079,.1543;2.0215,.2914,-.2373;6.7802,-2.4779,-.0562;5.6215,-1.8098,-.0967;4.6349,-2.1132,.8203;4.7886,-2.8809,1.5665;3.4499,-1.3962,.7705;2.6677,-1.6038,1.4894;3.2403,-.4097,-.1851;4.2572,-.1608,-1.0978;4.0672,.752,-2.0511;5.4591,-.8383,-1.0651;6.2383,-.6209,-1.7843;1.1758,-.256,-.2909; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/mleiferm/opt-b3lyp-pople.com-4732512/Gau-7100.inp" -scrdir="/temporal/mleiferm/opt-b3lyp-pople.com-4732512/" chk=/home/mleiferm/archivo/herbicides/group12/diflufenican/gaussian/octanol/CON #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 CONF56 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 12 12 12 12 12 12 1 12 16 19 19 19 1 1 12 12 12 14 12 1 12 1 1 12 16 14 19 12 12 1 12 1 12 12 19 12 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 18.9984033 12.0000000 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 2 0 1 0 1 1 0 0 2 1 0 0 1 0 1 0 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 10 15 16 16 17 17 18 19 20 20 22 25 25 27 27 28 29 29 30 30 32 32 34 35 35 37 2 3 9 4 5 11 12 13 6 24 7 14 8 9 10 18 16 17 22 18 25 19 20 21 22 23 26 27 34 39 29 30 37 31 32 33 34 35 36 37 38 1.0821 1.3865 1.3846 1.4976 1.3914 1.3367 1.3408 1.3363 1.3842 1.0818 1.3876 1.0813 1.0823 1.3814 1.3763 1.3502 1.0818 1.3895 1.3853 1.4028 1.4952 1.3098 1.3279 1.0836 1.381 1.0804 1.2193 1.3516 1.407 1.0089 1.3382 1.3807 1.3813 1.0816 1.3859 1.0824 1.3893 1.3889 1.3334 1.38 1.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 1 1 3 2 2 4 3 3 3 11 11 12 3 3 6 5 5 7 6 6 8 2 2 7 9 15 15 17 16 16 18 10 10 17 18 19 19 21 16 16 20 17 17 26 25 25 34 28 28 30 29 29 31 30 30 33 27 27 32 34 34 36 29 29 35 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 16 16 16 17 17 17 18 18 18 19 20 20 20 22 22 22 25 25 25 27 27 27 29 29 29 30 30 30 32 32 32 34 34 34 35 35 35 37 37 37 3 9 9 4 5 5 11 12 13 12 13 13 6 24 24 7 14 14 8 9 9 7 10 10 18 17 22 22 18 25 25 17 19 19 20 21 22 22 20 23 23 26 27 27 34 39 39 30 37 37 31 32 32 33 34 34 32 35 35 36 37 37 35 38 38 121.5886 119.6348 118.7766 119.732 120.6052 119.5852 112.5871 111.113 112.2516 106.729 107.0708 106.7286 119.5015 121.0782 119.4201 120.5541 119.8252 119.6196 120.8144 119.0183 120.1665 121.5398 120.0982 118.2685 120.0219 119.4546 120.0037 120.5388 115.8749 117.398 126.6606 117.7068 118.0842 124.1873 118.6997 116.2245 122.8799 120.895 117.8021 121.37 120.8273 120.1079 117.7564 122.1142 122.1347 119.7768 117.2454 119.2668 118.3077 122.4254 120.8376 118.2529 120.9041 119.6494 121.4043 118.9463 120.6634 121.3701 117.9534 119.2157 122.2832 118.4963 117.6624 121.4961 120.8363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 24 24 5 5 14 14 6 6 8 8 2 7 9 9 15 15 22 22 15 15 17 17 16 16 25 25 16 16 18 18 10 17 18 18 19 19 21 21 17 17 26 26 25 25 39 39 28 28 37 37 28 28 30 30 29 29 31 31 30 30 33 33 27 27 32 32 34 34 36 36 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 9 9 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 19 19 20 20 20 20 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 35 35 35 35 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 18 18 17 17 17 17 22 22 22 22 18 18 18 18 25 25 25 25 19 19 20 20 22 22 22 22 27 27 27 27 34 34 34 34 30 30 30 30 37 37 37 37 32 32 32 32 34 34 34 34 35 35 35 35 37 37 37 37 4 5 4 5 7 10 7 10 11 12 13 11 12 13 6 24 6 24 7 14 7 14 8 9 8 9 2 10 2 10 18 18 17 19 18 25 18 25 20 23 20 23 10 19 10 19 26 27 26 27 20 20 21 22 16 23 16 23 34 39 34 39 32 35 32 35 31 32 31 32 35 38 35 38 33 34 33 34 27 35 27 35 36 37 36 37 29 38 29 38 -3.4983 179.7189 176.4685 -0.3143 -179.6422 -3.2186 0.3904 176.814 24.9759 -94.6819 145.8881 -158.2082 82.1339 -37.296 -0.233 179.941 -177.0205 3.1535 0.7196 -179.6508 -179.4515 0.1781 179.6825 -0.6457 0.0521 179.7239 0.0849 -176.4021 179.7588 3.2718 72.214 -111.2466 -175.8142 5.8074 179.2595 2.0245 -1.3505 -178.5854 -179.4615 0.2554 1.1518 -179.1313 -177.8196 0.4509 -0.8801 177.3904 23.779 -154.567 -153.1193 28.5346 178.9259 0.6615 179.379 -0.9025 0.0074 -179.7111 179.7131 -0.0054 -175.9799 -6.785 5.7094 174.9043 116.0245 -65.3181 -53.4297 125.2278 0.0059 179.1631 179.8474 -0.9954 179.7735 0.5926 -0.0694 -179.2504 -178.96 0.9735 0.1966 -179.8699 178.7989 0.0965 -1.2672 -179.9695 -0.7233 -179.9184 177.9694 -1.2257 1.2116 -179.6017 -177.989 1.1977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 710 A 682 A 1096 710 2508.1894403776 39 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= 682 RedAO= T EigKep= 1.14D-06 NBF= 682 NBsUse= 680 1.00D-06 EigRej= 9.22D-07 NBFU= 680 Berny optimization. local minimum Step number 14 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00368 0.01161 0.01549 0.01692 0.01737 0.02034 0.02066 0.02144 0.02213 0.02239 0.02252 0.02254 0.02261 0.02263 0.02274 0.02280 0.02287 0.02300 0.02302 0.02308 0.02315 0.02322 0.02331 0.02339 0.02347 0.02359 0.02376 0.02441 0.02559 0.02651 0.03530 0.04000 0.05546 0.10528 0.10703 0.15480 0.15763 0.15969 0.15996 0.15999 0.16000 0.16000 0.16001 0.16008 0.16019 0.16101 0.20765 0.21995 0.22195 0.22292 0.22760 0.23014 0.23482 0.23527 0.24366 0.24603 0.24624 0.24733 0.24891 0.24968 0.24993 0.25000 0.25012 0.25050 0.25248 0.25590 0.26919 0.30955 0.32620 0.34138 0.35578 0.35703 0.35712 0.35717 0.35772 0.35774 0.35792 0.35827 0.35901 0.36001 0.40601 0.43095 0.43640 0.43754 0.44052 0.44596 0.45231 0.45594 0.46251 0.47083 0.47517 0.47591 0.48005 0.48289 0.48345 0.48570 0.48716 0.48822 0.51186 0.52821 0.53818 0.56908 0.57214 0.57478 0.58350 0.58525 0.61956 0.65148 0.76190 0.96583 -2.23735491e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 2.04477 2.63139 2.62341 2.83740 2.63986 2.55721 2.57531 2.56201 2.62911 2.04646 2.63539 2.04735 2.04711 2.62070 2.63954 2.59072 2.04607 2.63860 2.62789 2.66854 2.84257 2.49274 2.53296 2.05069 2.62195 2.04555 2.32633 2.57531 2.67429 1.91512 2.56937 2.61700 2.61721 2.04551 2.63053 2.04794 2.63904 2.63660 2.55452 2.61636 2.04517 2.12382 2.09595 2.06341 2.08762 2.11269 2.08217 1.96934 1.95456 1.96208 1.85472 1.86444 1.85048 2.08424 2.09883 2.10010 2.10005 2.09283 2.09030 2.12007 2.07714 2.08597 2.12881 2.08829 2.06348 2.09744 2.06772 2.10909 2.10637 2.01874 2.04323 2.22120 2.05651 2.05362 2.17286 2.06477 2.02482 2.14433 2.11403 2.05927 2.11730 2.10661 2.10089 2.05324 2.12897 2.15044 2.06338 2.05640 2.07528 2.06128 2.14661 2.09948 2.06159 2.12203 2.09523 2.11557 2.07236 2.10612 2.11845 2.05808 2.08026 2.13969 2.06294 2.04448 2.12573 2.11283 -0.04074 3.14136 3.09986 -0.00122 -3.13849 -0.07571 0.00408 3.06686 0.41470 -1.67718 2.52470 -2.76670 1.42462 -0.65670 -0.00359 -3.14020 -3.10480 0.04178 0.00569 -3.13636 -3.14089 0.00024 3.13928 -0.00294 -0.00186 3.13911 -0.00203 -3.06588 3.13895 0.07509 1.30942 -1.90805 -3.01819 0.14390 3.13870 0.00291 -0.00767 3.13972 -3.14009 0.00157 0.00639 -3.13513 -3.11815 0.00142 0.01695 3.13652 0.12676 -3.00136 -3.00826 0.14681 3.12571 0.00611 3.13698 -0.00763 0.00151 -3.14015 3.13994 -0.00173 -3.12579 -0.16048 0.02951 2.99481 2.13078 -1.04694 -0.83518 2.27028 0.00291 3.13017 3.13908 -0.01686 3.13546 0.01207 -0.00074 -3.12413 -3.12172 0.01319 0.00534 3.14025 3.11413 0.00745 -0.03405 -3.14074 -0.01786 -3.13274 3.08856 -0.02631 0.02297 -3.13668 -3.09215 0.03138 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 -0.00001 -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 0.00001 -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 0.00001 -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 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00002 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00005 -0.00004 -0.00006 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00007 0.00002 -0.00006 0.00004 -0.00002 -0.00003 -0.00011 -0.00013 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00004 0.00000 -0.00003 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00004 0.00001 0.00001 0.00002 -0.00000 0.00002 0.00000 0.00002 0.00000 -0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00002 -0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00004 -0.00003 -0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00010 -0.00011 -0.00009 -0.00011 -0.00012 -0.00010 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00016 0.00016 0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00004 -0.00003 -0.00002 0.00002 -0.00002 0.00003 -0.00012 -0.00008 -0.00012 -0.00008 0.00001 -0.00003 -0.00000 0.00000 0.00003 0.00002 0.00004 0.00003 0.00026 -0.00028 0.00030 -0.00024 -0.00027 -0.00026 0.00026 0.00028 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00001 0.00002 0.00001 -0.00005 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00003 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00003 -0.00003 -0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00018 -0.00019 -0.00017 -0.00019 -0.00020 -0.00018 -0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00016 0.00016 0.00005 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00003 0.00002 -0.00002 0.00002 -0.00017 -0.00012 -0.00018 -0.00012 0.00002 -0.00003 -0.00000 0.00001 0.00002 0.00001 0.00003 0.00002 0.00019 -0.00026 0.00024 -0.00020 -0.00029 -0.00029 0.00015 0.00015 0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00006 -0.00000 -0.00006 -0.00000 -0.00001 -0.00002 0.00005 0.00004 2.04477 2.63140 2.62341 2.83742 2.63987 2.55718 2.57531 2.56201 2.62911 2.04647 2.63540 2.04736 2.04712 2.62070 2.63955 2.59074 2.04607 2.63860 2.62790 2.66856 2.84256 2.49272 2.53296 2.05070 2.62196 2.04555 2.32633 2.57534 2.67429 1.91513 2.56940 2.61699 2.61722 2.04551 2.63055 2.04795 2.63904 2.63661 2.55453 2.61635 2.04517 2.12382 2.09594 2.06342 2.08764 2.11268 2.08216 1.96934 1.95454 1.96207 1.85474 1.86445 1.85048 2.08425 2.09883 2.10009 2.10005 2.09282 2.09031 2.12007 2.07714 2.08598 2.12882 2.08827 2.06350 2.09741 2.06773 2.10908 2.10637 2.01873 2.04324 2.22120 2.05650 2.05362 2.17286 2.06478 2.02483 2.14432 2.11404 2.05928 2.11729 2.10662 2.10090 2.05322 2.12899 2.15043 2.06334 2.05638 2.07528 2.06127 2.14662 2.09949 2.06158 2.12202 2.09522 2.11557 2.07237 2.10613 2.11844 2.05807 2.08026 2.13969 2.06294 2.04447 2.12573 2.11284 -0.04078 3.14133 3.09986 -0.00122 -3.13847 -0.07569 0.00407 3.06685 0.41452 -1.67736 2.52452 -2.76688 1.42442 -0.65688 -0.00360 -3.14019 -3.10479 0.04180 0.00569 -3.13635 -3.14090 0.00024 3.13928 -0.00295 -0.00186 3.13909 -0.00202 -3.06587 3.13895 0.07509 1.30958 -1.90789 -3.01815 0.14390 3.13870 0.00290 -0.00765 3.13973 -3.14011 0.00156 0.00635 -3.13516 -3.11818 0.00143 0.01693 3.13654 0.12659 -3.00147 -3.00844 0.14668 3.12573 0.00608 3.13698 -0.00762 0.00153 -3.14014 3.13997 -0.00171 -3.12560 -0.16074 0.02975 2.99461 2.13049 -1.04723 -0.83503 2.27043 0.00291 3.13018 3.13907 -0.01685 3.13546 0.01208 -0.00074 -3.12412 -3.12173 0.01317 0.00534 3.14024 3.11415 0.00747 -0.03404 -3.14073 -0.01792 -3.13274 3.08850 -0.02632 0.02296 -3.13670 -3.09211 0.03142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.001268 0.000266 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.102874e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 10 15 16 16 17 17 18 19 20 20 22 25 25 27 27 28 29 29 30 30 32 32 34 35 35 37 2 3 9 4 5 11 12 13 6 24 7 14 8 9 10 18 16 17 22 18 25 19 20 21 22 23 26 27 34 39 29 30 37 31 32 33 34 35 36 37 38 1.082 1.3925 1.3882 1.5015 1.397 1.3532 1.3628 1.3558 1.3913 1.0829 1.3946 1.0834 1.0833 1.3868 1.3968 1.3709 1.0827 1.3963 1.3906 1.4121 1.5042 1.3191 1.3404 1.0852 1.3875 1.0825 1.231 1.3628 1.4152 1.0134 1.3597 1.3849 1.385 1.0824 1.392 1.0837 1.3965 1.3952 1.3518 1.3845 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 1 1 3 2 2 4 3 3 3 11 11 12 3 3 6 5 5 7 6 6 8 2 2 7 9 15 15 17 16 16 18 10 10 17 18 19 19 21 16 16 20 17 17 26 25 25 34 28 28 30 29 29 31 30 30 33 27 27 32 34 34 36 29 29 35 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 16 16 16 17 17 17 18 18 18 19 20 20 20 22 22 22 25 25 25 27 27 27 29 29 29 30 30 30 32 32 32 34 34 34 35 35 35 37 37 37 3 9 9 4 5 5 11 12 13 12 13 13 6 24 24 7 14 14 8 9 9 7 10 10 18 17 22 22 18 25 25 17 19 19 20 21 22 22 20 23 23 26 27 27 34 39 39 30 37 37 31 32 32 33 34 34 32 35 35 36 37 37 35 38 38 121.6862 120.0891 118.2247 119.612 121.0484 119.2994 112.8347 111.9882 112.419 106.2677 106.8247 106.0244 119.4182 120.254 120.3271 120.3242 119.9103 119.7656 121.4712 119.0116 119.5172 121.972 119.6503 118.2288 120.1745 118.4717 120.8419 120.6858 115.665 117.0686 127.2655 117.8296 117.6635 124.4955 118.3026 116.0139 122.861 121.1248 117.9876 121.3124 120.7 120.372 117.6423 121.981 123.2114 118.223 117.8228 118.9045 118.1028 122.9919 120.2912 118.1201 121.5834 120.0481 121.2131 118.7377 120.6716 121.3781 117.9192 119.1903 122.5949 118.1977 117.1398 121.7954 121.0564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 24 24 5 5 14 14 6 6 8 8 2 7 9 9 15 15 22 22 15 15 17 17 16 16 25 25 16 16 18 18 10 17 18 18 19 19 21 21 17 17 26 26 25 25 39 39 28 28 37 37 28 28 30 30 29 29 31 31 30 30 33 33 27 27 32 32 34 34 36 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 9 9 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 19 19 20 20 20 20 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 35 35 35 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 18 18 17 17 17 17 22 22 22 22 18 18 18 18 25 25 25 25 19 19 20 20 22 22 22 22 27 27 27 27 34 34 34 34 30 30 30 30 37 37 37 37 32 32 32 32 34 34 34 34 35 35 35 35 37 37 37 4 5 4 5 7 10 7 10 11 12 13 11 12 13 6 24 6 24 7 14 7 14 8 9 8 9 2 10 2 10 18 18 17 19 18 25 18 25 20 23 20 23 10 19 10 19 26 27 26 27 20 20 21 22 16 23 16 23 34 39 34 39 32 35 32 35 31 32 31 32 35 38 35 38 33 34 33 34 27 35 27 35 36 37 36 37 29 38 29 -2.3345 179.9867 177.6089 -0.07 -179.8221 -4.3378 0.2336 175.7179 23.7603 -96.0952 144.6544 -158.52 81.6245 -37.6259 -0.2059 -179.9201 -177.8919 2.3939 0.3261 -179.7001 -179.9599 0.0139 179.8674 -0.1687 -0.1064 179.8575 -0.1162 -175.6622 179.8484 4.3024 75.0245 -109.3229 -172.9297 8.2447 179.834 0.1665 -0.4395 179.8929 -179.9142 0.0899 0.3659 -179.63 -178.6568 0.0812 0.9713 179.7092 7.263 -171.9651 -172.3605 8.4114 179.09 0.3501 179.7359 -0.437 0.0865 -179.9176 179.9051 -0.099 -179.0944 -9.195 1.6907 171.5901 122.0848 -59.9853 -47.8525 130.0774 0.1669 179.3453 179.8558 -0.9658 179.6487 0.6916 -0.0426 -178.9996 -178.8615 0.7558 0.3057 179.923 178.4268 0.4268 -1.951 -179.951 -1.0234 -179.4926 176.9616 -1.5075 1.3162 -179.7186 -177.1674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0382384405 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3794,-.3669,-1.0746;-2.6042,-.6863,-.0655;-3.7391,-1.4277,.2256;-4.7243,-1.7347,-.8596;-4.0053,-1.8327,1.5299;-3.1239,-1.4943,2.5421;-1.9892,-.7442,2.2678;-1.2998,-.4728,3.0569;-1.7443,-.3509,.9665;-.577,.3275,.6992;-4.1695,-1.7209,-2.0757;-5.7181,-.8348,-.8785;-5.2938,-2.9333,-.7018;-3.3227,-1.8112,3.5567;1.4118,4.1428,-.5714;.5119,3.6041,-.3063;.591,2.2513,.0012;-.6181,1.6311,.3498;-1.7751,2.2437,.3887;-1.8259,3.5313,.0683;-2.8044,3.9954,.1039;-.7081,4.2601,-.2876;-.787,5.3082,-.5378;-4.8889,-2.4106,1.7658;1.947,1.6215,-.009;2.9414,2.3078,.1543;2.0215,.2914,-.2373;6.7802,-2.4779,-.0562;5.6215,-1.8098,-.0967;4.6349,-2.1132,.8203;4.7886,-2.8809,1.5665;3.4499,-1.3961,.7705;2.6677,-1.6038,1.4894;3.2403,-.4097,-.1851;4.2572,-.1608,-1.0978;4.0672,.7519,-2.0511;5.4591,-.8383,-1.0651;6.2383,-.6209,-1.7843;1.1757,-.256,-.2909; 0.000000 1.082088 0.000000 2.159856 1.386476 0.000000 2.723279 2.494894 1.497563 0.000000 3.402368 2.413019 1.391407 2.497248 0.000000 3.860874 2.778976 2.397717 3.767092 1.384232 0.000000 3.386275 2.413786 2.774901 4.271211 2.407148 1.387596 0.000000 4.271576 3.390694 3.857200 5.353390 3.391291 2.153035 1.082341 0.000000 2.137678 1.384587 2.384881 3.759027 2.761456 2.386077 1.381404 2.140657 0.000000 2.622485 2.392196 3.647485 4.887078 4.136453 3.633442 2.367150 2.592621 1.376315 0.000000 2.457719 2.749774 2.359514 1.336730 3.611036 4.740131 4.957246 6.011368 4.124749 4.980256 0.000000 3.377046 3.221641 2.342460 1.340835 3.119291 4.343465 4.879818 5.927878 4.407859 5.501932 2.148608 0.000000 3.901207 3.561921 2.354558 1.336286 2.802099 4.159592 4.952919 6.011112 4.695834 5.902889 2.149704 2.148246 0.000000 4.942141 3.860272 3.378770 4.633965 2.138731 1.081302 2.139570 2.476480 3.366443 4.503090 5.696346 5.134385 4.824795 0.000000 5.913005 6.301216 7.628758 8.501842 8.334745 7.876756 6.596264 6.466963 5.702567 4.486226 8.233985 8.700939 9.749538 8.654832 0.000000 4.971749 5.308111 6.608552 7.498508 7.303148 6.879370 5.638174 5.587009 4.727796 3.596188 7.307729 7.670974 8.752131 7.677982 1.081818 0.000000 4.103047 4.340909 5.686381 6.699396 6.335789 5.855422 4.557187 4.509281 3.627199 2.356343 6.538695 7.078256 7.874289 6.667980 2.139950 1.389502 0.000000 3.020424 3.080233 4.371785 5.445450 4.986409 4.566556 3.346769 3.495690 2.361543 1.350217 5.452712 5.796501 6.618287 5.426621 3.358232 2.366425 1.402828 0.000000 3.053103 3.078784 4.166922 5.107284 4.784752 4.519880 3.536203 3.837333 2.658333 2.281153 5.246424 5.160434 6.353865 5.373393 3.832042 2.750252 2.397554 1.309768 0.000000 4.099813 4.290966 5.317626 6.082220 5.971558 5.749922 4.810917 5.024165 3.985610 3.496052 6.138053 5.925226 7.376340 6.553741 3.356477 2.368763 2.735718 2.269163 1.327864 0.000000 4.538574 4.689025 5.504361 6.119513 6.119001 6.015229 5.273559 5.563159 4.556064 4.332317 6.268214 5.725789 7.406213 6.775356 4.272545 3.364467 3.818493 3.229622 2.051568 1.083562 0.000000 4.982096 5.302052 6.465403 7.238474 7.162230 6.852455 5.763176 5.825497 4.889522 4.056608 7.138059 7.169860 8.540772 7.646861 2.142026 1.385321 2.409565 2.706655 2.379402 1.381031 2.148974 0.000000 5.918606 6.281679 7.393906 8.075209 8.100962 7.824343 6.778485 6.826780 5.933306 5.136262 7.950820 7.884644 9.394664 8.595299 2.488760 2.155156 3.396103 3.786457 3.350455 2.145648 2.491067 1.080420 0.000000 4.306159 3.398051 2.158791 2.716022 1.081817 2.134850 3.381924 4.278244 3.843192 5.218019 3.968672 3.188004 2.554671 2.453428 9.386637 8.344994 7.407860 6.048187 5.766725 6.897116 6.938518 8.135958 9.039455 0.000000 4.879174 5.103219 6.456323 7.516266 7.051932 6.475332 5.125800 4.932319 4.297348 2.923408 7.270132 8.095827 8.582229 7.229570 2.638125 2.465437 1.495190 2.590027 3.794593 4.229437 5.312620 3.753547 4.620145 8.132479 0.000000 6.080697 6.306147 7.654302 8.725479 8.203251 7.546201 6.171894 5.843366 5.448292 4.074001 8.471691 9.269806 9.799012 8.232914 2.496657 2.791889 2.356100 3.628479 4.722710 4.922542 5.988715 4.162346 4.835461 9.283009 1.219273 0.000000 4.527958 4.731095 6.029466 7.071019 6.630062 6.114647 4.840851 4.739940 4.005351 2.762358 6.764514 7.847365 8.008017 6.882988 3.913679 3.641098 2.438187 3.017762 4.314806 5.039190 6.093096 4.817043 5.757274 7.685538 1.351605 2.250693 0.000000 9.454731 9.553956 10.575367 11.556500 10.920601 10.286378 9.236291 8.888103 8.845172 7.910088 11.160136 12.632650 12.099840 10.750165 8.539288 8.737557 7.789489 8.472504 9.781856 10.497247 11.566967 10.076164 10.868207 11.810713 6.337801 6.138784 5.508812 0.000000 8.188498 8.302122 9.373892 10.374159 9.763249 9.140220 8.040407 7.722463 7.583706 6.604695 9.989388 11.408202 10.989600 9.661521 7.306120 7.447198 6.465899 7.139345 8.448354 9.166114 10.234022 8.771682 9.587882 10.691025 5.028211 4.919394 4.170609 1.338222 0.000000 7.472621 7.431382 8.422995 9.516310 8.673802 7.971549 6.917176 6.550827 6.619706 5.756301 9.276761 10.569015 10.078089 8.420310 7.173728 7.138274 6.006095 6.467937 7.762483 8.612074 9.652498 8.390062 9.290719 9.575223 4.675508 4.780897 3.705403 2.346021 1.380715 0.000000 8.042171 7.882550 8.753983 9.884165 8.856285 8.092122 7.141161 6.714848 7.031362 6.311571 9.739621 10.979814 10.334597 8.420157 8.081193 7.990763 6.812518 7.146379 8.410180 9.333465 10.347784 9.200274 10.127990 9.691041 5.552360 5.685901 4.579722 2.600342 2.146426 1.081567 0.000000 6.200345 6.152676 7.209681 8.342062 7.506491 6.809011 5.678953 5.351614 5.301920 4.380841 8.140150 9.332003 8.999036 7.335050 6.052636 5.898585 4.697809 5.088159 6.379229 7.253086 8.284275 7.099382 8.038069 8.459052 3.460134 3.789170 2.429732 3.597875 2.374615 1.385927 2.151820 0.000000 5.794625 5.572565 6.532672 7.757447 6.677112 5.887530 4.799136 4.413330 4.616180 3.857777 7.711817 8.747609 8.363926 6.340505 6.232757 5.915540 4.624888 4.749685 5.979406 6.970064 7.950749 6.995613 7.988707 7.604641 3.628643 4.142221 2.643982 4.479443 3.358956 2.139334 2.476934 1.082446 0.000000 5.689752 5.852271 7.065159 8.102187 7.580544 7.008309 5.785842 5.579164 5.116176 3.987099 7.758776 8.995188 8.914338 7.683589 4.921185 4.854806 3.759620 4.397466 5.702940 6.423573 7.485101 6.116134 7.002676 8.596121 2.414429 2.754963 1.406976 4.101876 2.763687 2.420258 3.401816 1.389320 2.134855 0.000000 6.639850 6.958577 8.203539 9.121565 8.830067 8.337154 7.119386 6.945489 6.349453 5.180489 8.625605 10.000477 9.953189 9.046729 5.185998 5.369182 4.524122 5.392113 6.661828 7.210840 8.281609 6.697389 7.461056 9.844507 3.114369 3.064882 2.437900 3.580445 2.362705 2.762915 3.844459 2.380860 3.361899 1.388950 0.000000 6.615379 7.107682 8.418584 9.213807 9.201607 8.823539 7.587586 7.509781 6.640418 5.414136 8.599967 9.982189 10.150349 9.624306 4.553965 4.880465 4.306295 5.337482 6.504594 6.851661 7.898296 6.182247 6.827314 10.236340 3.069460 2.924437 2.772520 4.666127 3.577428 4.095934 5.177396 3.599592 4.476979 2.348462 1.333447 0.000000 7.852606 8.126456 9.306976 10.224864 9.863956 9.333240 8.160498 7.925082 7.500198 6.395760 9.721657 11.178715 10.961088 9.971299 6.436996 6.692102 5.863521 6.710512 7.996536 8.570217 9.644473 8.039354 8.778931 10.842850 4.415924 4.209945 3.711873 2.334951 1.381310 2.420676 3.398124 2.778041 3.860451 2.425092 1.380000 2.332030 0.000000 8.650532 9.008238 10.209729 11.057784 10.834359 10.350372 9.172001 8.959993 8.447507 7.315375 10.469844 11.992519 11.811339 11.016102 6.888986 7.268105 6.582494 7.525592 8.782982 9.257610 10.326910 8.620628 9.276908 11.816122 5.157006 4.817139 4.583248 2.594009 2.154501 3.403226 4.293824 3.860441 4.942850 3.404383 2.146471 2.582522 1.082409 0.000000 3.642178 3.811081 5.078925 6.109118 5.713562 5.295844 4.099031 4.169286 3.180627 2.095892 5.822707 6.943004 7.013699 6.120300 4.414023 3.916723 2.591075 2.681244 3.926493 4.845869 5.837067 4.893202 5.905317 6.756672 2.049151 3.144641 1.008864 6.033438 4.713419 4.080388 4.836645 2.756496 2.685520 2.072931 3.186823 3.531974 4.391512 5.290796 0.000000 C19H11F5N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4051,-.1249,-1.1497;-2.6816,-.4787,-.1652;-3.8637,-1.1697,.0528;-4.8255,-1.371,-1.0773;-4.1963,-1.6203,1.3265;-3.3339,-1.3786,2.3819;-2.1521,-.6796,2.1812;-1.4771,-.4838,3.0043;-1.8415,-.2396,.9091;-.6312,.3857,.713;-4.2288,-1.3305,-2.2728;-5.7688,-.4181,-1.0843;-5.463,-2.5426,-.9966;-3.5844,-1.7314,3.3728;1.6005,4.1419,-.3052;.6646,3.6413,-.0958;.6609,2.2733,.1476;-.5908,1.7045,.4264;-1.7143,2.377,.4579;-1.6854,3.6791,.1992;-2.6386,4.1938,.2259;-.5188,4.3615,-.0845;-.5331,5.423,-.2856;-5.117,-2.1594,1.5053;1.9811,1.5714,.1504;3.0042,2.1939,.379;1.9927,.2514,-.1399;6.5884,-2.7797,.059;5.4689,-2.0479,.0139;4.4362,-2.3396,.8827;4.523,-3.1488,1.5951;3.2935,-1.5573,.8298;2.4769,-1.7553,1.5122;3.1699,-.5171,-.0828;4.2299,-.2816,-.949;4.1218,.684,-1.8623;5.3921,-1.0246,-.9107;6.2063,-.8166,-1.593;1.1215,-.2457,-.2474; 0.2573380 0.0840248 0.0716383 -24.72335 -24.72279 -24.71977 -24.70746 -24.70503 -19.18845 -19.10615 -14.35643 -14.32428 -10.43559 -10.29515 -10.29046 -10.27699 -10.27390 -10.25308 -10.23011 -10.22136 -10.21110 -10.20510 -10.20148 -10.19718 -10.19590 -10.19298 -10.19273 -10.19064 -10.18985 -10.18832 -10.18288 -1.33799 -1.25347 -1.24956 -1.24650 -1.24306 -1.12575 -1.06654 -0.96973 -0.95733 -0.89078 -0.88125 -0.83264 -0.81018 -0.79143 -0.77773 -0.77010 -0.75901 -0.72127 -0.68411 -0.67744 -0.65523 -0.65200 -0.64551 -0.62603 -0.61230 -0.61200 -0.60502 -0.59137 -0.58143 -0.56911 -0.55021 -0.54263 -0.53944 -0.51606 -0.51472 -0.50677 -0.50087 -0.49621 -0.48870 -0.48620 -0.48560 -0.48196 -0.46368 -0.46071 -0.45671 -0.45141 -0.45101 -0.44640 -0.44181 -0.43885 -0.43397 -0.42613 -0.42116 -0.41818 -0.41238 -0.39996 -0.39391 -0.38718 -0.38629 -0.38059 -0.37590 -0.37248 -0.35758 -0.31024 -0.30154 -0.29975 -0.28171 -0.28049 -0.27260 -0.27069 -0.25612 -0.25156 -0.06330 -0.04134 -0.03362 -0.03066 -0.02242 -0.01706 0.00078 0.01229 0.01483 0.02050 0.02349 0.02795 0.03173 0.03572 0.03931 0.04093 0.04284 0.04576 0.05125 0.05481 0.05610 0.05885 0.06147 0.06983 0.07585 0.07739 0.07989 0.08305 0.08787 0.08815 0.09669 0.10404 0.10543 0.10802 0.11101 0.11356 0.11449 0.11742 0.12151 0.12425 0.12701 0.13014 0.13134 0.13510 0.13697 0.13951 0.14040 0.14602 0.14671 0.15048 0.15375 0.15595 0.15884 0.16091 0.16359 0.16698 0.17062 0.17287 0.17589 0.17838 0.18163 0.18327 0.18546 0.19050 0.19533 0.19620 0.19720 0.20171 0.20269 0.20412 0.20588 0.20788 0.21138 0.21334 0.21818 0.21918 0.22074 0.22579 0.22620 0.22878 0.23129 0.23484 0.23578 0.23784 0.23999 0.24421 0.24539 0.24946 0.25295 0.25396 0.25633 0.25959 0.26298 0.26758 0.26985 0.27336 0.27398 0.27638 0.28126 0.28255 0.28441 0.28720 0.29344 0.29770 0.29874 0.30058 0.30203 0.30633 0.31012 0.31248 0.31742 0.32370 0.32466 0.32989 0.33244 0.33537 0.34062 0.34386 0.34651 0.34760 0.35179 0.35496 0.35775 0.36113 0.36215 0.36791 0.37123 0.37431 0.37969 0.38571 0.38758 0.38918 0.39782 0.40091 0.40243 0.40429 0.40596 0.41060 0.41430 0.41578 0.42215 0.43265 0.43849 0.44292 0.44550 0.45214 0.45412 0.45790 0.46655 0.47455 0.47812 0.48322 0.49150 0.49866 0.51394 0.52258 0.52586 0.52997 0.53622 0.53762 0.54308 0.54450 0.55447 0.55807 0.56674 0.56788 0.57403 0.57785 0.58203 0.58826 0.59640 0.60030 0.61140 0.61411 0.61902 0.62618 0.62838 0.62914 0.63393 0.64177 0.64587 0.65040 0.65945 0.66032 0.66513 0.67163 0.67741 0.68437 0.69234 0.69596 0.70025 0.70506 0.71181 0.71527 0.71622 0.72174 0.72398 0.73061 0.73323 0.73701 0.74495 0.74992 0.75285 0.75838 0.76194 0.77395 0.78035 0.78303 0.78786 0.79272 0.80270 0.81470 0.81870 0.82446 0.83177 0.83891 0.84747 0.84873 0.85624 0.86064 0.86237 0.88529 0.89520 0.90013 0.90301 0.90778 0.91088 0.92104 0.92596 0.93107 0.93193 0.93278 0.94776 0.95554 0.96450 0.96854 0.97128 0.97870 0.99461 1.00218 1.00553 1.02175 1.02630 1.03748 1.04517 1.04601 1.05385 1.05821 1.06916 1.07023 1.07618 1.08119 1.08336 1.09831 1.10409 1.11272 1.12298 1.13252 1.14019 1.15418 1.15864 1.16733 1.17219 1.18411 1.19961 1.20946 1.21502 1.22039 1.24390 1.26358 1.27367 1.27796 1.30629 1.32434 1.33055 1.34159 1.35364 1.36073 1.37273 1.38198 1.38836 1.40517 1.41223 1.41355 1.42084 1.42383 1.42986 1.43685 1.44724 1.45215 1.46835 1.47052 1.47847 1.48242 1.48558 1.49231 1.50483 1.50562 1.51364 1.52063 1.52488 1.53046 1.53638 1.53915 1.55459 1.55930 1.55996 1.56540 1.56876 1.57106 1.57753 1.58814 1.59728 1.60037 1.60325 1.61500 1.61831 1.64018 1.64602 1.65075 1.66248 1.67676 1.68593 1.69504 1.70490 1.70666 1.72023 1.72797 1.73414 1.75240 1.75807 1.76281 1.76938 1.77949 1.78520 1.79990 1.80859 1.81860 1.81909 1.83052 1.84629 1.85744 1.86028 1.88074 1.89583 1.91350 1.91534 1.92099 1.92731 1.93100 1.93777 1.94145 1.94596 1.95697 1.96748 1.97688 1.97903 1.98902 1.99933 2.00526 2.01040 2.01190 2.01783 2.02176 2.02785 2.03649 2.05113 2.06933 2.07280 2.08264 2.09277 2.10150 2.10707 2.11391 2.11739 2.13475 2.15749 2.16178 2.18270 2.19003 2.20060 2.21694 2.23938 2.25360 2.26775 2.29825 2.30601 2.32676 2.34618 2.35044 2.38213 2.38710 2.40942 2.41703 2.43146 2.44686 2.47292 2.48161 2.49863 2.52080 2.55128 2.57497 2.58583 2.60494 2.62559 2.65430 2.66036 2.66610 2.68401 2.69429 2.71233 2.71415 2.71621 2.72996 2.73389 2.74086 2.74356 2.75174 2.75471 2.75694 2.76356 2.77078 2.77663 2.77706 2.78381 2.79393 2.79693 2.79793 2.80863 2.81245 2.83883 2.84625 2.85871 2.86557 2.87366 2.87729 2.88117 2.88583 2.90316 2.92036 2.93538 2.95202 2.96754 2.97496 2.98862 2.99796 3.03242 3.04363 3.04779 3.06483 3.09622 3.10026 3.10943 3.12345 3.14850 3.16166 3.18660 3.19054 3.20911 3.21916 3.24972 3.28476 3.34052 3.34697 3.36340 3.37016 3.37451 3.39284 3.41077 3.42795 3.45062 3.49666 3.51121 3.51873 3.52570 3.54009 3.58597 3.62534 3.64350 3.65510 3.67052 3.69055 3.70681 3.73960 3.74820 3.75000 3.76313 3.76483 3.77359 3.77460 3.77541 3.78784 3.78978 3.84762 3.85768 3.90850 3.92444 3.93483 3.95320 3.96236 3.96813 3.97556 3.98464 3.99047 4.01895 4.03012 4.03951 4.10018 4.11433 4.12174 4.13201 4.13619 4.16037 4.16904 4.17677 4.19761 4.21724 4.22533 4.32008 4.45983 4.53066 4.71318 4.83900 4.84737 4.85714 4.88005 4.91481 4.92329 4.95332 5.08320 5.10981 5.16254 5.22554 5.27184 5.49816 5.79523 5.94490 6.31374 6.31960 6.34067 6.34937 6.36585 6.37830 6.39458 6.40667 6.43058 6.47301 6.48324 6.73009 6.75283 6.77060 6.80576 23.52386 23.53140 23.65059 23.69690 23.89103 23.89914 23.93077 23.94788 23.95980 23.97039 24.00262 24.06312 24.07841 24.09101 24.10418 24.10511 24.16338 24.19617 24.20524 35.66634 35.70728 49.97706 50.04752 66.75005 66.76428 66.78565 66.80770 66.81397 1-A. -2.7437 -1.1824 2.6614 4.0011 -190.9750 -147.4039 -151.2533 -11.1975 -13.0056 -11.4741 -27.7643 15.8068 11.9574 -11.1975 -13.0056 -11.4741 -58.7083 64.9632 -1.8016 -56.4919 -13.2468 23.5163 -13.9152 -35.1601 -6.9131 14.4918 -13387.0857 -3373.9584 -1123.9248 211.7173 -374.6487 -59.2100 -72.9604 17.2078 -22.0001 -2913.7510 -2179.6021 -842.5651 -142.7727 11.2604 10.2718 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3209,-.3608,-1.1226;-2.5758,-.6856,-.1225;-3.7073,-1.4569,.13;-4.632,-1.8094,-.9992;-4.0236,-1.8692,1.4268;-3.1917,-1.5063,2.4812;-2.0556,-.732,2.2475;-1.3962,-.4371,3.0548;-1.7679,-.3342,.9505;-.5788,.3618,.7212;-4.0227,-1.7756,-2.207;-5.6883,-.9522,-1.0803;-5.1652,-3.0485,-.8632;-3.4267,-1.8258,3.4894;1.4288,4.2003,-.5357;.5239,3.6793,-.2493;.6031,2.3145,.0348;-.6108,1.6954,.4052;-1.7708,2.3175,.4914;-1.8133,3.6259,.2033;-2.7866,4.0993,.2819;-.6913,4.3511,-.1714;-.7654,5.4075,-.3951;-4.9061,-2.4699,1.6083;1.9573,1.6695,-.0774;2.9595,2.3564,-.2757;2.0224,.3126,.032;6.7413,-2.5802,-.2709;5.584,-1.8709,-.1922;4.8076,-1.9812,.9492;5.1223,-2.6208,1.7639;3.6331,-1.2372,1.0183;3.0114,-1.2857,1.9046;3.2353,-.4133,-.0367;4.0479,-.3646,-1.1699;3.6561,.3759,-2.2308;5.2338,-1.0723,-1.2682;5.8474,-1.0127,-2.1577;1.189,-.1852,.3228; 0.000000 1.082046 0.000000 2.166254 1.392472 0.000000 2.730351 2.501929 1.501486 0.000000 3.416670 2.428375 1.396956 2.501776 0.000000 3.880488 2.798568 2.407562 3.778825 1.391263 0.000000 3.400867 2.426794 2.781577 4.282460 2.416550 1.394589 0.000000 4.279260 3.398256 3.864625 5.365470 3.406509 2.166981 1.083286 0.000000 2.145750 1.388248 2.386347 3.765659 2.769640 2.396683 1.386813 2.139415 0.000000 2.637619 2.407651 3.666694 4.909421 4.164306 3.662574 2.388870 2.598473 1.396783 0.000000 2.464422 2.761671 2.379637 1.353219 3.634939 4.768883 4.980026 6.031271 4.138945 5.000311 0.000000 3.419145 3.267442 2.375701 1.362798 3.146038 4.384584 4.931448 5.982163 4.458133 5.574845 2.172927 0.000000 3.921850 3.582891 2.375973 1.355759 2.817462 4.178325 4.971139 6.031205 4.711500 5.930902 2.175164 2.171489 0.000000 4.963876 3.881977 3.391191 4.647608 2.147701 1.083413 2.149152 2.498057 3.379761 4.534217 5.727693 5.173021 4.843818 0.000000 5.933684 6.330822 7.669834 8.547802 8.391529 7.938221 6.649377 6.509809 5.743616 4.510466 8.259735 8.803259 9.804750 8.723013 0.000000 5.017770 5.355021 6.665369 7.567792 7.367085 6.939119 5.687448 5.616824 4.774920 3.628178 7.366105 7.793072 8.832085 7.738945 1.082733 0.000000 4.128782 4.373857 5.728179 6.744045 6.391152 5.914715 4.609317 4.548544 3.670947 2.383526 6.569036 7.176075 7.927262 6.731722 2.136202 1.396287 0.000000 3.080093 3.131901 4.427301 5.515998 5.039514 4.606679 3.372475 3.490673 2.399065 1.370949 5.523807 5.915841 6.697474 5.462641 3.364472 2.377328 1.412131 0.000000 3.175090 3.169154 4.257551 5.238311 4.845436 4.538705 3.530528 3.781465 2.691161 2.301901 5.394972 5.339254 6.492382 5.375617 3.851912 2.769245 2.417446 1.319102 0.000000 4.231983 4.390514 5.424722 6.239730 6.047999 5.781735 4.819630 4.981273 4.030209 3.527975 6.314052 6.133709 7.544588 6.566802 3.374427 2.381138 2.754422 2.283260 1.340385 0.000000 4.699121 4.806536 5.633968 6.321350 6.201860 6.035173 5.266785 5.495512 4.597823 4.363031 6.498960 5.982689 7.619695 6.767874 4.295103 3.378998 3.838783 3.244599 2.061591 1.085181 0.000000 5.075666 5.377889 6.551306 7.359786 7.235298 6.899038 5.792201 5.816484 4.936509 4.089444 7.264854 7.343083 8.674584 7.683581 2.156377 1.390621 2.421831 2.718674 2.395816 1.387475 2.158535 0.000000 6.018538 6.362248 7.486729 8.209781 8.178363 7.871546 6.807487 6.816131 5.981888 5.171126 8.092618 8.071596 9.543709 8.630953 2.508269 2.161054 3.409429 3.800535 3.368227 2.151826 2.501053 1.082458 0.000000 4.311577 3.407320 2.156078 2.703754 1.082941 2.151721 3.399194 4.306289 3.852573 5.247026 3.977302 3.184937 2.551532 2.478320 9.445598 8.411199 7.464460 6.103030 5.830698 6.978448 7.028909 8.213265 9.122144 0.000000 4.849559 5.108587 6.473438 7.508123 7.110263 6.568439 5.222608 5.049242 4.353034 2.963079 7.222488 8.144601 8.579475 7.343521 2.625737 2.474638 1.504222 2.613273 3.826604 4.257211 5.342083 3.770245 4.635427 8.190448 0.000000 5.998613 6.317945 7.691022 8.689548 8.337671 7.769013 6.407440 6.153695 5.575948 4.182306 8.339906 9.293975 9.775922 8.511775 2.410507 2.771808 2.377120 3.694276 4.792264 4.961849 6.030389 4.161398 4.816430 9.418629 1.231043 0.000000 4.544378 4.707841 5.997539 7.060286 6.577201 6.041021 4.757059 4.624574 3.953326 2.691422 6.776197 7.892515 7.985006 6.798518 3.973490 3.695842 2.453986 2.997585 4.315032 5.071439 6.125969 4.869718 5.823414 7.631001 1.362797 2.269315 0.000000 9.368824 9.508904 10.516432 11.422592 10.921056 10.362964 9.335023 9.048341 8.885005 7.951303 10.966236 12.561823 11.930375 10.867273 8.617909 8.822607 7.856803 8.531831 9.850145 10.579270 11.649091 10.163414 10.962181 11.798563 6.401827 6.218723 5.543287 0.000000 8.101477 8.245708 9.306087 10.247988 9.743000 9.181079 8.100111 7.830848 7.597240 6.618088 9.816134 11.344462 10.834288 9.733922 7.365003 7.510849 6.509885 7.172977 8.491396 9.224449 10.292428 8.836952 9.660799 10.660370 5.069511 4.976470 4.183642 1.359654 0.000000 7.598324 7.572424 8.570271 9.640111 8.844773 8.158481 7.095703 6.730915 6.778686 5.878350 9.379650 10.739717 10.192180 8.618629 7.199503 7.199210 6.080107 6.570647 7.871784 8.708169 9.751381 8.461144 9.351960 9.748333 4.744011 4.871472 3.722963 2.363625 1.384858 0.000000 8.297057 8.158652 9.054600 10.170488 9.182878 8.418943 7.437939 6.994712 7.305173 6.518067 10.005627 11.302306 10.626233 8.757581 8.090549 8.055395 6.911592 7.303726 8.574463 9.463520 10.483578 9.281632 10.187217 10.030781 5.640337 5.797409 4.605819 2.600621 2.145158 1.082437 0.000000 6.387714 6.336913 7.397260 8.527031 7.693595 6.985024 5.841870 5.484705 5.476479 4.515025 8.324908 9.559000 9.177783 7.502968 6.069639 5.953695 4.771090 5.194964 6.489751 7.346925 8.380514 7.165489 8.093029 8.647953 3.529540 3.878443 2.443213 3.623037 2.381748 1.392017 2.165108 0.000000 6.201094 5.973759 6.951215 8.193157 7.075275 6.233711 5.108639 4.633585 4.965672 4.123596 8.162328 9.203558 8.810511 6.652271 6.209315 5.956359 4.717803 4.925018 6.152247 7.091923 8.077579 7.056338 8.021949 8.011096 3.711111 4.245139 2.653199 4.507879 3.370074 2.150100 2.501638 1.083726 0.000000 5.661584 5.818078 7.022565 8.047958 7.546675 6.988595 5.771676 5.568576 5.100301 3.965147 7.697010 9.000527 8.842821 7.668849 4.979712 4.913877 3.791363 4.408479 5.726914 6.469956 7.531761 6.175323 7.072160 8.556790 2.443895 2.793630 1.415172 4.128257 2.768618 2.429571 3.417020 1.396521 2.140109 0.000000 6.368978 6.713634 7.938859 8.800949 8.611284 8.188085 7.004645 6.891390 6.190342 5.050726 8.258347 9.754275 9.600928 8.928241 5.300967 5.442351 4.527179 5.331817 6.618989 7.222359 8.291167 6.759709 7.555463 9.608581 3.114677 3.064006 2.450619 3.601596 2.363139 2.771516 3.853768 2.391981 3.372706 1.395227 0.000000 6.123393 6.663971 7.946866 8.659426 8.797477 8.522780 7.342034 7.356932 6.328103 5.162256 7.974572 9.508176 9.560997 9.366681 4.739223 4.964816 4.267523 5.186187 6.374312 6.811828 7.853988 6.240381 6.945225 9.805592 3.032491 2.868792 2.791592 4.700843 3.594529 4.122442 5.204517 3.627565 4.503111 2.369328 1.351795 0.000000 7.589552 7.902639 9.057929 9.896946 9.674520 9.232262 8.100014 7.940321 7.381828 6.308753 9.330507 10.924351 10.592843 9.909941 6.543307 6.767498 5.883153 6.679842 7.978208 8.596454 9.668196 8.106890 8.873562 10.632299 4.435113 4.232438 3.731127 2.353905 1.384969 2.434078 3.406399 2.795944 3.879589 2.438189 1.384518 2.347965 0.000000 8.259427 8.671755 9.834805 10.573306 10.536496 10.171913 9.052130 8.942679 8.253148 7.174495 9.899653 11.586050 11.273748 10.888535 7.023600 7.348273 6.586371 7.457322 8.726164 9.261578 10.326172 8.687328 9.383772 11.486726 5.162780 4.820085 4.602361 2.610707 2.160769 3.416444 4.300014 3.878178 4.961827 3.417738 2.152713 2.595276 1.082259 0.000000 3.799962 3.823892 5.062401 6.186232 5.587941 5.059065 3.811887 3.769706 3.026485 1.892899 6.007536 7.060721 7.069687 5.832984 4.475218 3.962890 2.583622 2.604460 3.879821 4.853114 5.844995 4.935339 5.967762 6.634968 2.047080 3.154816 1.013438 6.075873 4.735250 4.088068 4.845546 2.750313 2.652221 2.090109 3.230071 3.594759 4.436032 5.342120 0.000000 C19H11F5N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3423,-.1863,-1.1358;-2.6418,-.4858,-.1401;-3.8146,-1.2013,.0868;-4.7202,-1.5264,-1.0659;-4.1883,-1.5815,1.378;-3.3727,-1.2428,2.4531;-2.1957,-.5243,2.245;-1.548,-.249,3.0686;-1.8513,-.1573,.9528;-.625,.4807,.7518;-4.0739,-1.5364,-2.2548;-5.733,-.6231,-1.1896;-5.3135,-2.738,-.9316;-3.6523,-1.5378,3.4573;1.5935,4.2068,-.4887;.6575,3.7314,-.224;.6654,2.3683,.0786;-.5863,1.8101,.4191;-1.7186,2.4855,.4622;-1.6922,3.7905,.1574;-2.6447,4.3087,.2005;-.5273,4.4587,-.1913;-.5461,5.5144,-.4298;-5.1026,-2.1389,1.5396;1.9913,1.6608,.0157;3.0294,2.2987,-.16;1.9907,.304,.1432;6.5787,-2.8046,.0194;5.4534,-2.0423,.0542;4.6388,-2.1019,1.1726;4.8992,-2.7442,2.004;3.4982,-1.3043,1.1968;2.8485,-1.3126,2.0641;3.1705,-.4773,.1203;4.0181,-.4807,-.9879;3.6928,.2627,-2.0691;5.1727,-1.2429,-1.0414;5.8149,-1.2232,-1.9124;1.1269,-.1515,.4142; 0.2423604 0.0854413 0.0724659 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= 685 685 685 685 685 MxSgAt= 39 MxSgA2= 39. 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= 682 RedAO= T EigKep= 1.20D-06 NBF= 682 NBsUse= 680 1.00D-06 EigRej= 9.79D-07 NBFU= 680 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= 684 684 684 684 684 MxSgAt= 39 MxSgA2= 39. 1 -1.07945630e+00 -4.65175025e-01 1.04708188e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 6 6 6 6 6 6 1 6 8 9 9 9 1 1 6 6 6 7 6 1 6 1 1 6 8 7 9 6 6 1 6 1 6 6 9 6 1 1 -0.000375873 0.000204757 -0.000183090 0.001547181 0.000930219 -0.005586096 0.000992093 -0.000314719 0.000778409 0.011765438 0.002419826 0.010197724 -0.004621480 -0.003157438 0.001787341 -0.000875727 -0.001088083 0.004762785 0.002986995 0.000076853 0.004418886 0.001207899 0.001016378 -0.000355479 -0.006517389 -0.003898278 0.001657113 0.011721645 -0.008733981 0.000420786 0.006170720 0.000203271 -0.014636334 -0.014354215 0.011252678 -0.001425811 -0.007741217 -0.014946958 0.001765035 -0.000377877 -0.000559050 0.001502046 0.001663369 -0.000844483 0.000171707 0.003537639 0.003929075 -0.002138302 0.002061770 0.001354459 -0.000317979 0.004692655 0.004553986 -0.002609335 -0.010293436 -0.004554767 0.003090153 -0.005087341 0.008071459 -0.001178569 -0.001417086 0.000644084 0.000123896 0.000198835 0.004453376 -0.001121332 -0.000099206 0.001390665 -0.000376374 -0.001271916 -0.000511168 -0.001545310 -0.012136202 -0.001197053 -0.001541345 0.015329584 0.010299139 0.002874036 -0.003551167 -0.004491448 -0.002054216 0.013036956 -0.007708267 0.000532591 -0.008919932 0.005268322 -0.000509256 0.000140705 -0.003395455 0.003849207 0.001282467 -0.000722177 0.000104370 -0.003243836 -0.002202992 0.003328727 -0.001024183 0.000329164 0.000428128 0.001982732 -0.003221122 0.000050731 0.002087289 -0.005414297 0.006205930 -0.001921577 0.009686600 -0.010259622 0.004490908 0.000895583 -0.003944337 0.000107537 0.000080332 -0.000040806 -0.003174760 -0.000098493 0.001773993 0.015329584 0.005185288 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1490.30422549148 -1490.30422784347 -0.000002351984 -1490.30422780394 0.000000039528 -1490.30422788203 -0.000000078090 -1490.30422788340 -0.000000001372 -1490.30422788425 -0.000000000855 -1490.30422788423 0.000000000026 -1490.30422788427 -0.000000000042 -1490.30422788409 0.000000000183 -1490.30422788 9 1.484928292317e+03 -8.488927934819e+03 3.018431485923e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323599494 LenY= 11323094684 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) PT51798.600S Mon Feb 6 10:56:03 2023 Mulliken charges: 1 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 H C C C C C C H C O F F F H H C C C N C H C H H C O N F C C H C H C C F C H H 0.179877 0.251515 -0.408326 0.823842 0.102400 -0.219595 0.185621 0.171797 -1.050155 0.130414 -0.136286 -0.078305 -0.117390 0.171993 0.179402 0.170586 1.295401 -0.586343 0.088427 -0.091935 0.169172 -0.352838 0.168690 0.174288 -1.299396 -0.403031 -0.001878 -0.198848 -0.193928 -0.148597 0.174122 0.204805 0.180113 0.131207 -0.387630 -0.175115 0.355188 0.182055 0.358681 -0.00000 -24.72396 -24.72253 -24.71894 -24.70488 -24.70214 -19.19128 -19.10622 -14.35714 -14.32913 -10.43987 -10.29854 -10.29545 -10.27949 -10.27553 -10.25736 -10.23529 -10.22556 -10.21631 -10.21044 -10.20407 -10.20148 -10.19913 -10.19726 -10.19654 -10.19538 -10.19441 -10.19187 -10.18680 -1.32679 -1.24455 -1.24108 -1.23947 -1.23584 -1.11661 -1.05932 -0.96598 -0.95318 -0.89020 -0.88000 -0.83096 -0.80923 -0.79108 -0.77765 -0.76951 -0.75961 -0.72055 -0.68211 -0.67486 -0.65419 -0.64926 -0.64324 -0.62467 -0.61002 -0.60571 -0.60098 -0.58950 -0.57669 -0.56417 -0.55076 -0.53890 -0.53493 -0.51693 -0.51134 -0.50401 -0.49821 -0.49136 -0.48582 -0.48327 -0.48290 -0.47728 -0.46198 -0.45853 -0.45775 -0.45289 -0.45007 -0.44595 -0.43934 -0.43769 -0.43267 -0.42547 -0.42337 -0.41728 -0.41255 -0.40016 -0.39468 -0.38887 -0.38678 -0.38225 -0.37710 -0.37203 -0.35914 -0.30810 -0.30325 -0.30202 -0.28334 -0.28253 -0.27335 -0.27275 -0.25944 -0.25005 -0.06906 -0.04609 -0.03601 -0.03282 -0.02737 -0.01868 0.00054 0.01214 0.01509 0.01877 0.02418 0.02837 0.03182 0.03503 0.03867 0.04070 0.04210 0.04545 0.05038 0.05433 0.05538 0.05774 0.06195 0.07001 0.07436 0.07791 0.07868 0.08105 0.08531 0.08791 0.09403 0.09820 0.10224 0.10513 0.11178 0.11244 0.11312 0.11567 0.12004 0.12220 0.12404 0.12823 0.12867 0.13039 0.13414 0.13678 0.14236 0.14530 0.14675 0.14828 0.15022 0.15404 0.15638 0.15909 0.16239 0.16559 0.16825 0.17116 0.17336 0.17561 0.17909 0.18170 0.18441 0.18684 0.18939 0.19139 0.19436 0.19802 0.20021 0.20155 0.20404 0.20720 0.20960 0.21118 0.21361 0.21663 0.21804 0.22027 0.22451 0.22633 0.22743 0.22996 0.23387 0.23676 0.23755 0.23973 0.24044 0.24417 0.24925 0.25352 0.25436 0.25733 0.26017 0.26240 0.26689 0.27110 0.27392 0.27487 0.27955 0.28100 0.28280 0.28464 0.28944 0.29047 0.29573 0.29725 0.30273 0.30523 0.30564 0.31073 0.31382 0.31896 0.32047 0.32522 0.32932 0.33294 0.33739 0.33883 0.34473 0.34748 0.34880 0.35286 0.35591 0.36188 0.36379 0.36767 0.36954 0.37438 0.37922 0.38196 0.38615 0.39001 0.39649 0.39731 0.39898 0.40199 0.40803 0.41079 0.41304 0.42206 0.42578 0.43247 0.43963 0.44135 0.44476 0.44680 0.45255 0.45937 0.46820 0.47005 0.47491 0.48015 0.48766 0.49213 0.50692 0.51842 0.51942 0.52297 0.53009 0.53300 0.53691 0.54235 0.55005 0.55617 0.56824 0.56888 0.57177 0.57560 0.57933 0.58928 0.59310 0.59420 0.60339 0.60799 0.61498 0.61978 0.62471 0.62713 0.63153 0.63540 0.64252 0.64726 0.65033 0.65525 0.66124 0.66880 0.67297 0.67893 0.68430 0.68986 0.69579 0.69866 0.70533 0.71031 0.71344 0.72045 0.72294 0.72471 0.73262 0.73797 0.73895 0.74438 0.74784 0.75808 0.76364 0.76822 0.77330 0.78038 0.78763 0.78899 0.80825 0.81361 0.81859 0.83019 0.83280 0.83535 0.84369 0.84630 0.84954 0.85691 0.85966 0.88543 0.88830 0.90117 0.90660 0.91000 0.91703 0.91904 0.92737 0.93181 0.93619 0.94326 0.95024 0.95845 0.96013 0.96331 0.96936 0.98097 0.99724 1.00315 1.01608 1.01955 1.02901 1.03811 1.03983 1.04782 1.04800 1.05476 1.05972 1.06582 1.07150 1.07784 1.08245 1.09371 1.10849 1.11320 1.11827 1.12553 1.13741 1.14910 1.15278 1.16272 1.16340 1.17461 1.19563 1.20051 1.21193 1.22481 1.24358 1.25787 1.26840 1.28215 1.30450 1.30880 1.32474 1.33469 1.34598 1.35986 1.37327 1.38137 1.39574 1.40958 1.41074 1.41685 1.42433 1.42692 1.43299 1.43756 1.43996 1.44783 1.46337 1.46586 1.47752 1.48268 1.48691 1.49471 1.50046 1.51115 1.51410 1.51636 1.52059 1.52508 1.52928 1.53292 1.54213 1.54568 1.55776 1.55964 1.56386 1.56675 1.57311 1.58361 1.58982 1.59580 1.59935 1.60138 1.61797 1.62718 1.63039 1.63844 1.65660 1.67058 1.67809 1.68385 1.69479 1.69956 1.71246 1.72321 1.73792 1.74309 1.74666 1.75573 1.75837 1.77233 1.78576 1.79517 1.80675 1.80881 1.81780 1.82908 1.83720 1.85239 1.86527 1.88298 1.89324 1.90829 1.91308 1.91591 1.92488 1.92621 1.92920 1.93373 1.94454 1.94581 1.96598 1.96720 1.97270 1.97941 1.99485 2.00048 2.00742 2.01239 2.01733 2.01875 2.02437 2.03572 2.04058 2.06126 2.06477 2.07234 2.08630 2.09536 2.10224 2.11619 2.12508 2.14432 2.15060 2.15561 2.17832 2.18568 2.19349 2.22396 2.22617 2.25163 2.26182 2.27893 2.30620 2.33044 2.33459 2.34335 2.37017 2.38032 2.40166 2.40972 2.42155 2.44404 2.46588 2.47325 2.48634 2.51097 2.54608 2.55820 2.56983 2.58439 2.61032 2.64447 2.65371 2.66085 2.68021 2.68761 2.70473 2.70905 2.71438 2.71769 2.71941 2.73230 2.73728 2.74033 2.75110 2.75377 2.76122 2.76414 2.76778 2.77105 2.78014 2.78175 2.78374 2.79038 2.79450 2.80238 2.82632 2.83948 2.84069 2.85525 2.86457 2.87035 2.87485 2.88184 2.89092 2.90908 2.92267 2.94237 2.94858 2.95631 2.97415 2.98510 3.01920 3.02706 3.03367 3.04805 3.07754 3.08712 3.09792 3.09974 3.12504 3.14620 3.16300 3.17407 3.18305 3.19009 3.24137 3.27125 3.31078 3.32979 3.34579 3.35144 3.35683 3.37660 3.39947 3.41375 3.42751 3.48473 3.49375 3.49979 3.51297 3.52703 3.57410 3.61075 3.62924 3.63980 3.65579 3.67369 3.70984 3.73785 3.74209 3.74745 3.74957 3.76254 3.77064 3.77363 3.77641 3.78297 3.79336 3.84084 3.85130 3.89457 3.90695 3.91867 3.94552 3.94689 3.95410 3.96681 3.96747 3.97730 3.99821 4.01226 4.03375 4.09069 4.09916 4.10757 4.11428 4.11956 4.15095 4.15570 4.16204 4.16624 4.19062 4.21046 4.31289 4.45031 4.52431 4.69332 4.82402 4.83364 4.84449 4.87019 4.90136 4.91271 4.92557 5.08365 5.10278 5.15993 5.20167 5.28034 5.51330 5.79255 5.90391 6.31298 6.31786 6.34453 6.34556 6.36328 6.37799 6.39107 6.40597 6.43094 6.46150 6.48636 6.70334 6.71505 6.73546 6.78018 23.49709 23.53209 23.64292 23.68170 23.86742 23.88043 23.90422 23.93207 23.94354 23.95294 23.97475 24.03698 24.04963 24.06656 24.08190 24.08479 24.13866 24.17268 24.17845 35.65790 35.69049 49.96480 50.04766 66.74681 66.76157 66.78430 66.80476 66.81207 1-A. Mulliken charges: 1 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 H C C C C C C H C O F F F H H C C C N C H C H H C O N F C C H C H C C F C H H 0.184660 0.312821 -0.480208 0.824153 0.106468 -0.236754 0.314891 0.174888 -1.137573 0.104186 -0.139316 -0.088839 -0.123979 0.175605 0.183342 0.053821 1.366760 -0.603232 0.102032 -0.100477 0.173480 -0.363101 0.171000 0.178473 -1.281584 -0.423010 0.021582 -0.208223 -0.227631 -0.040567 0.177386 -0.100298 0.178151 0.105860 -0.226442 -0.186374 0.480228 0.185211 0.392610 -0.00000 -1.16189938e+00 -1.46042170e-01 1.91992393e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9533 -0.3712 4.8800 5.7161 -191.8794 -149.1626 -148.3157 -12.3668 -8.4566 -9.6862 -28.7601 13.9566 14.8035 -12.3668 -8.4566 -9.6862 -79.6225 76.4081 5.0241 -61.7692 -13.0471 47.9372 -3.8550 -37.9267 -8.4239 23.2638 -13336.7686 -3515.8519 -1221.8132 177.9782 -320.7359 -59.9450 -58.0346 11.2000 -15.5775 -2930.1532 -2089.6863 -883.0561 -130.6808 20.4564 -10.6169 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1490.3042279 2.337E-9 7.759E-6 -20.8144942,9.6443895,11.1701047,-10.7657464,-5.1063763,-7.1724251 C01 [X(C19H11F5N2O2)] -1.0946958 -0.2221271 1.9518573 0.000000045 0.000001407 -0.000000002 -0.000003903 -0.000003695 0.000001269 0.000012836 0.000006476 0.000013859 -0.000005371 -0.000003846 -0.000021834 -0.000004583 -0.000001521 -0.000001882 0.000002011 -0.000003626 0.000009622 0.000006124 0.000001375 0.000008701 0.000003688 -0.000001699 0.000002703 0.000005788 0.000005275 0.000005193 0.000007318 -0.000012771 -0.000010908 -0.000005047 0.000002825 0.000011558 -0.000006942 0.000003406 0.000008716 -0.000001873 -0.000005213 0.000006353 0.000003192 -0.000003442 0.000004309 0.000000787 0.000001016 0.000000121 0.000005746 -0.000004801 -0.000001181 0.000006745 0.000002824 -0.000003757 -0.000014807 0.000006719 0.000014710 0.000001063 -0.000009260 0.000003143 -0.000011965 -0.000001923 0.000006894 -0.000001023 0.000000381 0.000004963 0.000000010 0.000010049 0.000001062 0.000001574 0.000002854 0.000006507 -0.000000453 -0.000003031 0.000004715 0.000002785 0.000030485 0.000011053 0.000003028 0.000007026 -0.000003663 -0.000008962 -0.000023716 -0.000023925 0.000005784 -0.000002723 -0.000012474 0.000001542 -0.000002895 -0.000004319 0.000006866 -0.000003270 -0.000004191 0.000000358 -0.000000793 -0.000005936 -0.000007083 0.000001108 -0.000005165 0.000001221 -0.000002115 -0.000002310 -0.000001071 -0.000008296 0.000009038 0.000008541 0.000012189 -0.000016258 -0.000005223 -0.000005531 -0.000007680 -0.000006712 0.000004250 -0.000009483 -0.000001539 0.000002037 -0.000009057 -0.000000494 0.000002465 0.000009533 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3209,-.3608,-1.1226;-2.5758,-.6856,-.1225;-3.7073,-1.4569,.1301;-4.632,-1.8094,-.9992;-4.0236,-1.8692,1.4268;-3.1917,-1.5063,2.4812;-2.0556,-.732,2.2475;-1.3962,-.4371,3.0548;-1.7679,-.3342,.9505;-.5788,.3618,.7212;-4.0227,-1.7756,-2.207;-5.6883,-.9522,-1.0803;-5.1652,-3.0485,-.8632;-3.4267,-1.8258,3.4894;1.4288,4.2003,-.5357;.5239,3.6793,-.2493;.6031,2.3145,.0348;-.6108,1.6954,.4052;-1.7708,2.3175,.4914;-1.8133,3.6259,.2033;-2.7866,4.0993,.2819;-.6913,4.3511,-.1714;-.7654,5.4075,-.3951;-4.9061,-2.4699,1.6083;1.9573,1.6695,-.0774;2.9595,2.3564,-.2757;2.0224,.3126,.032;6.7413,-2.5802,-.2709;5.584,-1.8709,-.1922;4.8076,-1.9812,.9492;5.1223,-2.6208,1.7639;3.6331,-1.2372,1.0183;3.0114,-1.2857,1.9046;3.2353,-.4133,-.0367;4.0479,-.3646,-1.1699;3.6561,.3759,-2.2308;5.2338,-1.0723,-1.2682;5.8474,-1.0127,-2.1577;1.189,-.1852,.3228; Gaussian 16 GINC-GANDULLAS MLEIFERM Optimization CONF56 octanol EM64L-G16RevC.01 111 C1[X(C19H11F5N2O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3209,-.3608,-1.1226;-2.5758,-.6856,-.1225;-3.7073,-1.4569,.13;-4.632,-1.8094,-.9992;-4.0236,-1.8692,1.4268;-3.1917,-1.5063,2.4812;-2.0556,-.732,2.2475;-1.3962,-.4371,3.0548;-1.7679,-.3342,.9505;-.5788,.3618,.7212;-4.0227,-1.7756,-2.207;-5.6883,-.9522,-1.0803;-5.1652,-3.0485,-.8632;-3.4267,-1.8258,3.4894;1.4288,4.2003,-.5357;.5239,3.6793,-.2493;.6031,2.3145,.0348;-.6108,1.6954,.4052;-1.7708,2.3175,.4914;-1.8133,3.6259,.2033;-2.7866,4.0993,.2819;-.6913,4.3511,-.1714;-.7654,5.4075,-.3951;-4.9061,-2.4699,1.6083;1.9573,1.6695,-.0774;2.9595,2.3564,-.2757;2.0224,.3126,.032;6.7413,-2.5802,-.2709;5.584,-1.8709,-.1922;4.8076,-1.9812,.9492;5.1223,-2.6208,1.7639;3.6331,-1.2372,1.0183;3.0114,-1.2857,1.9046;3.2353,-.4133,-.0367;4.0479,-.3646,-1.1699;3.6561,.3759,-2.2308;5.2338,-1.0723,-1.2682;5.8474,-1.0127,-2.1577;1.189,-.1852,.3228; Optimization CONF56 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 12 12 12 12 12 12 1 12 16 19 19 19 1 1 12 12 12 14 12 1 12 1 1 12 16 14 19 12 12 1 12 1 12 12 19 12 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 18.9984033 12.0000000 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 2 0 1 0 1 1 0 0 2 1 0 0 1 0 1 0 0 1 0 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 4.5500000 6.7500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 6.7500000 3.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/mleiferm/archivo/herbicides/group12/diflufenican/gaussian/octanol/CONF56/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 10 15 16 16 17 17 18 19 20 20 22 25 25 27 27 28 29 29 30 30 32 32 34 35 35 37 2 3 9 4 5 11 12 13 6 24 7 14 8 9 10 18 16 17 22 18 25 19 20 21 22 23 26 27 34 39 29 30 37 31 32 33 34 35 36 37 38 1.082 1.3925 1.3882 1.5015 1.397 1.3532 1.3628 1.3558 1.3913 1.0829 1.3946 1.0834 1.0833 1.3868 1.3968 1.3709 1.0827 1.3963 1.3906 1.4121 1.5042 1.3191 1.3404 1.0852 1.3875 1.0825 1.231 1.3628 1.4152 1.0134 1.3597 1.3849 1.385 1.0824 1.392 1.0837 1.3965 1.3952 1.3518 1.3845 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 1 1 3 2 2 4 3 3 3 11 11 12 3 3 6 5 5 7 6 6 8 2 2 7 9 15 15 17 16 16 18 10 10 17 18 19 19 21 16 16 20 17 17 26 25 25 34 28 28 30 29 29 31 30 30 33 27 27 32 34 34 36 29 29 35 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 16 16 16 17 17 17 18 18 18 19 20 20 20 22 22 22 25 25 25 27 27 27 29 29 29 30 30 30 32 32 32 34 34 34 35 35 35 37 37 37 3 9 9 4 5 5 11 12 13 12 13 13 6 24 24 7 14 14 8 9 9 7 10 10 18 17 22 22 18 25 25 17 19 19 20 21 22 22 20 23 23 26 27 27 34 39 39 30 37 37 31 32 32 33 34 34 32 35 35 36 37 37 35 38 38 121.6862 120.0891 118.2247 119.612 121.0484 119.2994 112.8347 111.9882 112.419 106.2677 106.8247 106.0244 119.4182 120.254 120.3271 120.3242 119.9103 119.7656 121.4712 119.0116 119.5172 121.972 119.6503 118.2288 120.1745 118.4717 120.8419 120.6858 115.665 117.0686 127.2655 117.8296 117.6635 124.4955 118.3026 116.0139 122.861 121.1248 117.9876 121.3124 120.7 120.372 117.6423 121.981 123.2114 118.223 117.8228 118.9045 118.1028 122.9919 120.2912 118.1201 121.5834 120.0481 121.2131 118.7377 120.6716 121.3781 117.9192 119.1903 122.5949 118.1977 117.1398 121.7954 121.0564 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 24 24 5 5 14 14 6 6 8 8 2 7 9 9 15 15 22 22 15 15 17 17 16 16 25 25 16 16 18 18 10 17 18 18 19 19 21 21 17 17 26 26 25 25 39 39 28 28 37 37 28 28 30 30 29 29 31 31 30 30 33 33 27 27 32 32 34 34 36 36 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 9 9 10 10 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 19 19 20 20 20 20 25 25 25 25 27 27 27 27 29 29 29 29 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 35 35 35 35 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 18 18 17 17 17 17 22 22 22 22 18 18 18 18 25 25 25 25 19 19 20 20 22 22 22 22 27 27 27 27 34 34 34 34 30 30 30 30 37 37 37 37 32 32 32 32 34 34 34 34 35 35 35 35 37 37 37 37 4 5 4 5 7 10 7 10 11 12 13 11 12 13 6 24 6 24 7 14 7 14 8 9 8 9 2 10 2 10 18 18 17 19 18 25 18 25 20 23 20 23 10 19 10 19 26 27 26 27 20 20 21 22 16 23 16 23 34 39 34 39 32 35 32 35 31 32 31 32 35 38 35 38 33 34 33 34 27 35 27 35 36 37 36 37 29 38 29 38 -2.3345 179.9867 177.6089 -0.07 -179.8221 -4.3378 0.2336 175.7179 23.7603 -96.0952 144.6544 -158.52 81.6245 -37.6259 -0.2059 -179.9201 -177.8919 2.3939 0.3261 -179.7001 -179.9599 0.0139 179.8674 -0.1687 -0.1064 179.8575 -0.1162 -175.6622 179.8484 4.3024 75.0245 -109.3229 -172.9297 8.2447 179.834 0.1665 -0.4395 179.8929 -179.9142 0.0899 0.3659 -179.63 -178.6568 0.0812 0.9713 179.7092 7.263 -171.9651 -172.3605 8.4114 179.09 0.3501 179.7359 -0.437 0.0865 -179.9176 179.9051 -0.099 -179.0944 -9.195 1.6907 171.5901 122.0848 -59.9853 -47.8525 130.0774 0.1669 179.3453 179.8558 -0.9658 179.6487 0.6916 -0.0426 -178.9996 -178.8615 0.7558 0.3057 179.923 178.4268 0.4268 -1.951 -179.951 -1.0234 -179.4926 176.9616 -1.5075 1.3162 -179.7186 -177.1674 1.7978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00081 0.00172 0.00370 0.00466 0.00899 0.01183 0.01480 0.01673 0.01692 0.01731 0.01745 0.01774 0.01800 0.01912 0.01943 0.01994 0.02054 0.02154 0.02239 0.02366 0.02425 0.02560 0.02583 0.02644 0.02699 0.02905 0.02933 0.02962 0.02981 0.03314 0.03704 0.03948 0.04495 0.05531 0.10049 0.10687 0.10727 0.10786 0.11247 0.11340 0.11747 0.11861 0.11912 0.12324 0.12392 0.12859 0.12954 0.17100 0.17395 0.17801 0.18091 0.18209 0.18966 0.19162 0.19297 0.19616 0.20083 0.20248 0.20660 0.21473 0.21646 0.21901 0.22122 0.22668 0.23374 0.23440 0.24051 0.24798 0.26055 0.29568 0.30145 0.31204 0.31333 0.31815 0.33095 0.33712 0.35099 0.35525 0.35805 0.35860 0.35974 0.36136 0.36206 0.36216 0.36328 0.36389 0.37103 0.37448 0.38154 0.38815 0.39611 0.42016 0.43076 0.43237 0.43990 0.44231 0.45293 0.46281 0.46555 0.46925 0.47018 0.47202 0.47402 0.47803 0.50054 0.50804 0.51422 0.52141 0.57468 0.75504 0.76465 Angle between quadratic step and forces= 80.76 degrees. 1 2 3 0.00160932 0.00000202 0.00000000 0.00000068 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 2.04477 2.63139 2.62341 2.83740 2.63986 2.55721 2.57531 2.56201 2.62911 2.04646 2.63539 2.04735 2.04711 2.62070 2.63954 2.59072 2.04607 2.63860 2.62789 2.66854 2.84257 2.49274 2.53296 2.05069 2.62195 2.04555 2.32633 2.57531 2.67429 1.91512 2.56937 2.61700 2.61721 2.04551 2.63053 2.04794 2.63904 2.63660 2.55452 2.61636 2.04517 2.12382 2.09595 2.06341 2.08762 2.11269 2.08217 1.96934 1.95456 1.96208 1.85472 1.86444 1.85048 2.08424 2.09883 2.10010 2.10005 2.09283 2.09030 2.12007 2.07714 2.08597 2.12881 2.08829 2.06348 2.09744 2.06772 2.10909 2.10637 2.01874 2.04323 2.22120 2.05651 2.05362 2.17286 2.06477 2.02482 2.14433 2.11403 2.05927 2.11730 2.10661 2.10089 2.05324 2.12897 2.15044 2.06338 2.05640 2.07528 2.06128 2.14661 2.09948 2.06159 2.12203 2.09523 2.11557 2.07236 2.10612 2.11845 2.05808 2.08026 2.13969 2.06294 2.04448 2.12573 2.11283 -0.04074 3.14136 3.09986 -0.00122 -3.13849 -0.07571 0.00408 3.06686 0.41470 -1.67718 2.52470 -2.76670 1.42462 -0.65670 -0.00359 -3.14020 -3.10480 0.04178 0.00569 -3.13636 -3.14089 0.00024 3.13928 -0.00294 -0.00186 3.13911 -0.00203 -3.06588 3.13895 0.07509 1.30942 -1.90805 -3.01819 0.14390 3.13870 0.00291 -0.00767 3.13972 -3.14009 0.00157 0.00639 -3.13513 -3.11815 0.00142 0.01695 3.13652 0.12676 -3.00136 -3.00826 0.14681 3.12571 0.00611 3.13698 -0.00763 0.00151 -3.14015 3.13994 -0.00173 -3.12579 -0.16048 0.02951 2.99481 2.13078 -1.04694 -0.83518 2.27028 0.00291 3.13017 3.13908 -0.01686 3.13546 0.01207 -0.00074 -3.12413 -3.12172 0.01319 0.00534 3.14025 3.11413 0.00745 -0.03405 -3.14074 -0.01786 -3.13274 3.08856 -0.02631 0.02297 -3.13668 -3.09215 0.03138 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 -0.00002 0.00001 0.00007 0.00001 -0.00009 -0.00000 0.00008 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00000 0.00005 0.00001 0.00001 -0.00001 0.00003 0.00005 0.00000 -0.00001 0.00003 0.00000 0.00002 0.00000 -0.00000 0.00009 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00000 0.00003 -0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00000 0.00017 -0.00002 -0.00015 0.00006 -0.00002 -0.00008 0.00006 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00003 -0.00022 0.00019 -0.00016 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00003 -0.00005 0.00002 -0.00003 -0.00009 -0.00005 0.00002 -0.00001 -0.00001 0.00003 -0.00000 -0.00003 -0.00001 -0.00000 0.00001 0.00003 -0.00004 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00013 0.00001 0.00011 -0.00000 -0.00002 0.00007 -0.00001 0.00009 -0.00254 -0.00265 -0.00254 -0.00242 -0.00253 -0.00243 0.00002 0.00003 -0.00011 -0.00009 -0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00007 0.00001 -0.00007 0.00288 0.00296 -0.00141 -0.00164 0.00001 0.00001 0.00004 0.00004 -0.00004 -0.00005 -0.00007 -0.00008 -0.00021 0.00005 -0.00021 0.00004 -0.00020 -0.00009 -0.00019 -0.00008 0.00017 -0.00009 0.00000 0.00005 0.00003 0.00004 0.00008 0.00009 0.00054 -0.00066 0.00065 -0.00055 -0.00061 -0.00059 0.00059 0.00061 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00002 -0.00003 0.00000 -0.00001 0.00005 0.00003 0.00003 0.00001 -0.00013 -0.00002 -0.00011 -0.00000 -0.00002 -0.00003 0.00009 0.00008 0.00000 -0.00002 0.00001 0.00007 0.00001 -0.00009 -0.00000 0.00008 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00000 0.00005 0.00001 0.00001 -0.00001 0.00003 0.00005 0.00000 -0.00001 0.00003 0.00000 0.00002 0.00000 -0.00000 0.00009 0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00000 0.00003 -0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00000 0.00017 -0.00002 -0.00015 0.00006 -0.00002 -0.00008 0.00006 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00003 -0.00022 0.00019 -0.00016 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00003 -0.00005 0.00002 -0.00003 -0.00009 -0.00005 0.00002 -0.00001 -0.00001 0.00003 -0.00000 -0.00003 -0.00001 -0.00000 0.00001 0.00003 -0.00004 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00013 0.00001 0.00011 -0.00000 -0.00002 0.00007 -0.00001 0.00009 -0.00254 -0.00265 -0.00254 -0.00242 -0.00253 -0.00243 0.00002 0.00003 -0.00011 -0.00009 -0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00007 0.00001 -0.00007 0.00288 0.00296 -0.00141 -0.00164 0.00001 0.00001 0.00004 0.00004 -0.00004 -0.00005 -0.00007 -0.00008 -0.00021 0.00005 -0.00021 0.00004 -0.00020 -0.00009 -0.00019 -0.00008 0.00017 -0.00009 0.00000 0.00005 0.00003 0.00004 0.00008 0.00009 0.00054 -0.00066 0.00065 -0.00055 -0.00061 -0.00059 0.00059 0.00061 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00002 -0.00003 0.00000 -0.00001 0.00005 0.00003 0.00003 0.00001 -0.00013 -0.00002 -0.00011 -0.00000 -0.00002 -0.00003 0.00009 0.00008 2.04477 2.63137 2.62342 2.83747 2.63988 2.55712 2.57531 2.56209 2.62912 2.04648 2.63542 2.04736 2.04712 2.62070 2.63959 2.59073 2.04607 2.63859 2.62792 2.66859 2.84257 2.49273 2.53299 2.05070 2.62196 2.04555 2.32633 2.57541 2.67431 1.91513 2.56939 2.61701 2.61724 2.04551 2.63056 2.04795 2.63904 2.63663 2.55452 2.61635 2.04518 2.12386 2.09591 2.06341 2.08779 2.11268 2.08202 1.96939 1.95455 1.96200 1.85479 1.86445 1.85044 2.08426 2.09882 2.10010 2.10005 2.09283 2.09031 2.12007 2.07712 2.08600 2.12884 2.08808 2.06368 2.09728 2.06772 2.10908 2.10638 2.01873 2.04323 2.22121 2.05652 2.05361 2.17286 2.06477 2.02483 2.14433 2.11403 2.05927 2.11728 2.10664 2.10092 2.05319 2.12899 2.15041 2.06329 2.05634 2.07530 2.06127 2.14661 2.09951 2.06158 2.12200 2.09522 2.11557 2.07238 2.10615 2.11840 2.05809 2.08026 2.13967 2.06295 2.04449 2.12572 2.11283 -0.04062 3.14137 3.09997 -0.00122 -3.13851 -0.07563 0.00407 3.06694 0.41216 -1.67983 2.52215 -2.76912 1.42208 -0.65912 -0.00358 -3.14017 -3.10491 0.04169 0.00567 -3.13635 -3.14093 0.00024 3.13929 -0.00293 -0.00188 3.13908 -0.00202 -3.06595 3.13895 0.07502 1.31230 -1.90508 -3.01960 0.14225 3.13870 0.00292 -0.00764 3.13977 -3.14014 0.00152 0.00631 -3.13522 -3.11836 0.00147 0.01674 3.13656 0.12656 -3.00144 -3.00845 0.14673 3.12588 0.00602 3.13699 -0.00758 0.00154 -3.14011 3.14001 -0.00164 -3.12525 -0.16115 0.03016 2.99426 2.13017 -1.04753 -0.83459 2.27089 0.00292 3.13019 3.13906 -0.01685 3.13546 0.01208 -0.00072 -3.12410 -3.12174 0.01316 0.00534 3.14024 3.11418 0.00748 -0.03402 -3.14072 -0.01799 -3.13276 3.08845 -0.02631 0.02295 -3.13671 -3.09207 0.03145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.007848 0.001610 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.462053e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 710 A 682 A 682 1096 710 100 100 2495.2988224988 39 39 39 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 -0.0379678409 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.082046 0.000000 2.166254 1.392472 0.000000 2.730351 2.501929 1.501486 0.000000 3.416670 2.428375 1.396956 2.501776 0.000000 3.880488 2.798568 2.407562 3.778825 1.391263 0.000000 3.400867 2.426794 2.781577 4.282460 2.416550 1.394589 0.000000 4.279260 3.398256 3.864625 5.365470 3.406509 2.166981 1.083286 0.000000 2.145750 1.388248 2.386347 3.765659 2.769640 2.396683 1.386813 2.139415 0.000000 2.637619 2.407651 3.666694 4.909421 4.164306 3.662574 2.388870 2.598473 1.396783 0.000000 2.464422 2.761671 2.379637 1.353219 3.634939 4.768883 4.980026 6.031271 4.138945 5.000311 0.000000 3.419145 3.267442 2.375701 1.362798 3.146038 4.384584 4.931448 5.982163 4.458133 5.574845 2.172927 0.000000 3.921850 3.582891 2.375973 1.355759 2.817462 4.178325 4.971139 6.031205 4.711500 5.930902 2.175164 2.171489 0.000000 4.963876 3.881977 3.391191 4.647608 2.147701 1.083413 2.149152 2.498057 3.379761 4.534217 5.727693 5.173021 4.843818 0.000000 5.933684 6.330822 7.669834 8.547802 8.391529 7.938221 6.649377 6.509809 5.743616 4.510466 8.259735 8.803259 9.804750 8.723013 0.000000 5.017770 5.355021 6.665369 7.567792 7.367085 6.939119 5.687448 5.616824 4.774920 3.628178 7.366105 7.793072 8.832085 7.738945 1.082733 0.000000 4.128782 4.373857 5.728179 6.744045 6.391152 5.914715 4.609317 4.548544 3.670947 2.383526 6.569036 7.176075 7.927262 6.731722 2.136202 1.396287 0.000000 3.080093 3.131901 4.427301 5.515998 5.039514 4.606679 3.372475 3.490673 2.399065 1.370949 5.523807 5.915841 6.697474 5.462641 3.364472 2.377328 1.412131 0.000000 3.175090 3.169154 4.257551 5.238311 4.845436 4.538705 3.530528 3.781465 2.691161 2.301901 5.394972 5.339254 6.492382 5.375617 3.851912 2.769245 2.417446 1.319102 0.000000 4.231983 4.390514 5.424722 6.239730 6.047999 5.781735 4.819630 4.981273 4.030209 3.527975 6.314052 6.133709 7.544588 6.566802 3.374427 2.381138 2.754422 2.283260 1.340385 0.000000 4.699121 4.806536 5.633968 6.321350 6.201860 6.035173 5.266785 5.495512 4.597823 4.363031 6.498960 5.982689 7.619695 6.767874 4.295103 3.378998 3.838783 3.244599 2.061591 1.085181 0.000000 5.075666 5.377889 6.551306 7.359786 7.235298 6.899038 5.792201 5.816484 4.936509 4.089444 7.264854 7.343083 8.674584 7.683581 2.156377 1.390621 2.421831 2.718674 2.395816 1.387475 2.158535 0.000000 6.018538 6.362248 7.486729 8.209781 8.178363 7.871546 6.807487 6.816131 5.981888 5.171126 8.092618 8.071596 9.543709 8.630953 2.508269 2.161054 3.409429 3.800535 3.368227 2.151826 2.501053 1.082458 0.000000 4.311577 3.407320 2.156078 2.703754 1.082941 2.151721 3.399194 4.306289 3.852573 5.247026 3.977302 3.184937 2.551532 2.478320 9.445598 8.411199 7.464460 6.103030 5.830698 6.978448 7.028909 8.213265 9.122144 0.000000 4.849559 5.108587 6.473438 7.508123 7.110263 6.568439 5.222608 5.049242 4.353034 2.963079 7.222488 8.144601 8.579475 7.343521 2.625737 2.474638 1.504222 2.613273 3.826604 4.257211 5.342083 3.770245 4.635427 8.190448 0.000000 5.998613 6.317945 7.691022 8.689548 8.337671 7.769013 6.407440 6.153695 5.575948 4.182306 8.339906 9.293975 9.775922 8.511775 2.410507 2.771808 2.377120 3.694276 4.792264 4.961849 6.030389 4.161398 4.816430 9.418629 1.231043 0.000000 4.544378 4.707841 5.997539 7.060286 6.577201 6.041021 4.757059 4.624574 3.953326 2.691422 6.776197 7.892515 7.985006 6.798518 3.973490 3.695842 2.453986 2.997585 4.315032 5.071439 6.125969 4.869718 5.823414 7.631001 1.362797 2.269315 0.000000 9.368824 9.508904 10.516432 11.422592 10.921056 10.362964 9.335023 9.048341 8.885005 7.951303 10.966236 12.561823 11.930375 10.867273 8.617909 8.822607 7.856803 8.531831 9.850145 10.579270 11.649091 10.163414 10.962181 11.798563 6.401827 6.218723 5.543287 0.000000 8.101477 8.245708 9.306087 10.247988 9.743000 9.181079 8.100111 7.830848 7.597240 6.618088 9.816134 11.344462 10.834288 9.733922 7.365003 7.510849 6.509885 7.172977 8.491396 9.224449 10.292428 8.836952 9.660799 10.660370 5.069511 4.976470 4.183642 1.359654 0.000000 7.598324 7.572424 8.570271 9.640111 8.844773 8.158481 7.095703 6.730915 6.778686 5.878350 9.379650 10.739717 10.192180 8.618629 7.199503 7.199210 6.080107 6.570647 7.871784 8.708169 9.751381 8.461144 9.351960 9.748333 4.744011 4.871472 3.722963 2.363625 1.384858 0.000000 8.297057 8.158652 9.054600 10.170488 9.182878 8.418943 7.437939 6.994712 7.305173 6.518067 10.005627 11.302306 10.626233 8.757581 8.090549 8.055395 6.911592 7.303726 8.574463 9.463520 10.483578 9.281632 10.187217 10.030781 5.640337 5.797409 4.605819 2.600621 2.145158 1.082437 0.000000 6.387714 6.336913 7.397260 8.527031 7.693595 6.985024 5.841870 5.484705 5.476479 4.515025 8.324908 9.559000 9.177783 7.502968 6.069639 5.953695 4.771090 5.194964 6.489751 7.346925 8.380514 7.165489 8.093029 8.647953 3.529540 3.878443 2.443213 3.623037 2.381748 1.392017 2.165108 0.000000 6.201094 5.973759 6.951215 8.193157 7.075275 6.233711 5.108639 4.633585 4.965672 4.123596 8.162328 9.203558 8.810511 6.652271 6.209315 5.956359 4.717803 4.925018 6.152247 7.091923 8.077579 7.056338 8.021949 8.011096 3.711111 4.245139 2.653199 4.507879 3.370074 2.150100 2.501638 1.083726 0.000000 5.661584 5.818078 7.022565 8.047958 7.546675 6.988595 5.771676 5.568576 5.100301 3.965147 7.697010 9.000527 8.842821 7.668849 4.979712 4.913877 3.791363 4.408479 5.726914 6.469956 7.531761 6.175323 7.072160 8.556790 2.443895 2.793630 1.415172 4.128257 2.768618 2.429571 3.417020 1.396521 2.140109 0.000000 6.368978 6.713634 7.938859 8.800949 8.611284 8.188085 7.004645 6.891390 6.190342 5.050726 8.258347 9.754275 9.600928 8.928241 5.300967 5.442351 4.527179 5.331817 6.618989 7.222359 8.291167 6.759709 7.555463 9.608581 3.114677 3.064006 2.450619 3.601596 2.363139 2.771516 3.853768 2.391981 3.372706 1.395227 0.000000 6.123393 6.663971 7.946866 8.659426 8.797477 8.522780 7.342034 7.356932 6.328103 5.162256 7.974572 9.508176 9.560997 9.366681 4.739223 4.964816 4.267523 5.186187 6.374312 6.811828 7.853988 6.240381 6.945225 9.805592 3.032491 2.868792 2.791592 4.700843 3.594529 4.122442 5.204517 3.627565 4.503111 2.369328 1.351795 0.000000 7.589552 7.902639 9.057929 9.896946 9.674520 9.232262 8.100014 7.940321 7.381828 6.308753 9.330507 10.924351 10.592843 9.909941 6.543307 6.767498 5.883153 6.679842 7.978208 8.596454 9.668196 8.106890 8.873562 10.632299 4.435113 4.232438 3.731127 2.353905 1.384969 2.434078 3.406399 2.795944 3.879589 2.438189 1.384518 2.347965 0.000000 8.259427 8.671755 9.834805 10.573306 10.536496 10.171913 9.052130 8.942679 8.253148 7.174495 9.899653 11.586050 11.273748 10.888535 7.023600 7.348273 6.586371 7.457322 8.726164 9.261578 10.326172 8.687328 9.383772 11.486726 5.162780 4.820085 4.602361 2.610707 2.160769 3.416444 4.300014 3.878178 4.961827 3.417738 2.152713 2.595276 1.082259 0.000000 3.799962 3.823892 5.062401 6.186232 5.587941 5.059065 3.811887 3.769706 3.026485 1.892899 6.007536 7.060721 7.069687 5.832984 4.475218 3.962890 2.583622 2.604460 3.879821 4.853114 5.844995 4.935339 5.967762 6.634968 2.047080 3.154816 1.013438 6.075873 4.735250 4.088068 4.845546 2.750313 2.652221 2.090109 3.230071 3.594759 4.436032 5.342120 0.000000 C19H11F5N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3423,-.1863,-1.1358;-2.6418,-.4858,-.1401;-3.8146,-1.2013,.0868;-4.7202,-1.5264,-1.0659;-4.1883,-1.5815,1.378;-3.3727,-1.2428,2.4531;-2.1957,-.5243,2.245;-1.548,-.249,3.0686;-1.8513,-.1573,.9528;-.625,.4807,.7518;-4.0739,-1.5364,-2.2548;-5.733,-.6231,-1.1896;-5.3135,-2.738,-.9316;-3.6523,-1.5378,3.4573;1.5935,4.2068,-.4887;.6575,3.7314,-.224;.6654,2.3683,.0786;-.5863,1.8101,.4191;-1.7186,2.4855,.4622;-1.6922,3.7905,.1574;-2.6447,4.3087,.2005;-.5273,4.4587,-.1913;-.5461,5.5144,-.4298;-5.1026,-2.1389,1.5396;1.9913,1.6608,.0157;3.0294,2.2987,-.16;1.9907,.304,.1432;6.5787,-2.8046,.0194;5.4534,-2.0423,.0542;4.6388,-2.1019,1.1726;4.8992,-2.7442,2.004;3.4982,-1.3043,1.1968;2.8485,-1.3126,2.0641;3.1705,-.4773,.1203;4.0181,-.4807,-.9879;3.6928,.2627,-2.0691;5.1727,-1.2429,-1.0414;5.8149,-1.2232,-1.9124;1.1269,-.1515,.4142; 0.2423604 0.0854413 0.0724659 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= 682 RedAO= T EigKep= 1.20D-06 NBF= 682 NBsUse= 680 1.00D-06 EigRej= 9.79D-07 NBFU= 680 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= 684 684 684 684 684 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1490.30422788404 -1490.30422788 1 1.484928292365e+03 -8.488927935650e+03 3.018431486706e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323599494 LenY= 11323094684 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12106 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 720000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.80D-14 1.00D-09 XBig12= 3.13D+02 5.98D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.80D-14 1.00D-09 XBig12= 7.05D+01 1.31D+00. 117 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 4.76D-01 5.90D-02. 117 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 2.15D-03 3.76D-03. 117 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 5.65D-06 1.38D-04. 117 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 1.11D-08 8.26D-06. 59 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 1.91D-11 2.58D-07. 4 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 3.02D-14 1.19D-08. 1 vectors produced by pass 8 Test12= 5.80D-14 1.00D-09 XBig12= 6.83D-17 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 766 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 330.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 376.454 -14.480 335.175 -20.224 -40.161 280.215 418.511 -9.761 369.143 -23.607 -48.068 335.903 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT45979.300S Mon Feb 6 12:32:02 2023 -24.72396 -24.72253 -24.71894 -24.70488 -24.70214 -19.19128 -19.10622 -14.35714 -14.32913 -10.43987 -10.29854 -10.29545 -10.27949 -10.27553 -10.25736 -10.23529 -10.22556 -10.21631 -10.21044 -10.20407 -10.20148 -10.19913 -10.19726 -10.19654 -10.19538 -10.19441 -10.19187 -10.18680 -1.32679 -1.24455 -1.24108 -1.23947 -1.23584 -1.11661 -1.05932 -0.96598 -0.95318 -0.89020 -0.88000 -0.83096 -0.80923 -0.79108 -0.77765 -0.76951 -0.75961 -0.72055 -0.68211 -0.67486 -0.65419 -0.64926 -0.64324 -0.62467 -0.61002 -0.60571 -0.60098 -0.58950 -0.57669 -0.56417 -0.55076 -0.53890 -0.53493 -0.51693 -0.51134 -0.50401 -0.49821 -0.49136 -0.48582 -0.48327 -0.48290 -0.47728 -0.46198 -0.45853 -0.45775 -0.45289 -0.45007 -0.44595 -0.43934 -0.43769 -0.43267 -0.42547 -0.42337 -0.41728 -0.41255 -0.40016 -0.39468 -0.38887 -0.38678 -0.38225 -0.37710 -0.37203 -0.35914 -0.30810 -0.30325 -0.30202 -0.28334 -0.28253 -0.27335 -0.27275 -0.25944 -0.25005 -0.06906 -0.04609 -0.03601 -0.03282 -0.02737 -0.01868 0.00054 0.01214 0.01509 0.01877 0.02418 0.02837 0.03182 0.03503 0.03867 0.04070 0.04210 0.04545 0.05038 0.05433 0.05538 0.05774 0.06195 0.07001 0.07436 0.07791 0.07868 0.08105 0.08531 0.08791 0.09403 0.09820 0.10224 0.10513 0.11178 0.11244 0.11312 0.11567 0.12004 0.12220 0.12404 0.12823 0.12867 0.13039 0.13414 0.13678 0.14236 0.14530 0.14675 0.14828 0.15022 0.15404 0.15638 0.15909 0.16239 0.16559 0.16825 0.17116 0.17336 0.17561 0.17909 0.18170 0.18441 0.18684 0.18939 0.19139 0.19436 0.19802 0.20021 0.20155 0.20404 0.20720 0.20960 0.21118 0.21361 0.21663 0.21804 0.22027 0.22451 0.22633 0.22743 0.22996 0.23387 0.23676 0.23755 0.23973 0.24044 0.24417 0.24925 0.25352 0.25436 0.25733 0.26017 0.26240 0.26689 0.27110 0.27392 0.27487 0.27955 0.28100 0.28280 0.28464 0.28944 0.29047 0.29573 0.29725 0.30273 0.30523 0.30564 0.31073 0.31382 0.31896 0.32047 0.32522 0.32932 0.33294 0.33739 0.33883 0.34473 0.34748 0.34880 0.35286 0.35591 0.36188 0.36379 0.36767 0.36954 0.37438 0.37922 0.38196 0.38615 0.39001 0.39649 0.39731 0.39898 0.40199 0.40803 0.41079 0.41304 0.42206 0.42578 0.43247 0.43963 0.44135 0.44476 0.44680 0.45255 0.45937 0.46820 0.47005 0.47491 0.48015 0.48766 0.49213 0.50692 0.51842 0.51942 0.52297 0.53009 0.53300 0.53691 0.54235 0.55005 0.55617 0.56824 0.56888 0.57177 0.57560 0.57933 0.58928 0.59310 0.59420 0.60339 0.60799 0.61498 0.61978 0.62471 0.62713 0.63153 0.63540 0.64252 0.64726 0.65033 0.65525 0.66124 0.66880 0.67297 0.67893 0.68430 0.68986 0.69579 0.69866 0.70533 0.71031 0.71344 0.72045 0.72294 0.72471 0.73262 0.73797 0.73895 0.74438 0.74784 0.75808 0.76364 0.76822 0.77330 0.78038 0.78763 0.78899 0.80825 0.81361 0.81859 0.83019 0.83280 0.83535 0.84369 0.84630 0.84954 0.85691 0.85966 0.88543 0.88830 0.90117 0.90660 0.91000 0.91703 0.91904 0.92737 0.93181 0.93619 0.94326 0.95024 0.95845 0.96013 0.96331 0.96936 0.98097 0.99724 1.00315 1.01608 1.01955 1.02901 1.03811 1.03983 1.04782 1.04800 1.05476 1.05972 1.06582 1.07150 1.07784 1.08245 1.09371 1.10849 1.11320 1.11827 1.12553 1.13741 1.14910 1.15278 1.16272 1.16340 1.17461 1.19563 1.20051 1.21193 1.22481 1.24358 1.25787 1.26840 1.28215 1.30450 1.30880 1.32474 1.33469 1.34598 1.35986 1.37327 1.38137 1.39574 1.40958 1.41074 1.41685 1.42433 1.42692 1.43299 1.43756 1.43996 1.44783 1.46337 1.46586 1.47752 1.48268 1.48691 1.49471 1.50046 1.51115 1.51410 1.51636 1.52059 1.52508 1.52928 1.53292 1.54213 1.54568 1.55776 1.55964 1.56386 1.56675 1.57311 1.58361 1.58982 1.59580 1.59935 1.60138 1.61797 1.62718 1.63039 1.63844 1.65660 1.67058 1.67809 1.68385 1.69479 1.69956 1.71246 1.72321 1.73792 1.74309 1.74666 1.75573 1.75837 1.77233 1.78576 1.79517 1.80675 1.80881 1.81780 1.82908 1.83720 1.85239 1.86527 1.88298 1.89324 1.90829 1.91308 1.91591 1.92488 1.92621 1.92920 1.93373 1.94454 1.94581 1.96598 1.96720 1.97270 1.97941 1.99485 2.00048 2.00742 2.01239 2.01733 2.01875 2.02437 2.03572 2.04058 2.06126 2.06477 2.07234 2.08630 2.09536 2.10224 2.11619 2.12508 2.14432 2.15060 2.15561 2.17832 2.18568 2.19349 2.22396 2.22617 2.25163 2.26182 2.27893 2.30620 2.33044 2.33459 2.34335 2.37017 2.38032 2.40166 2.40972 2.42155 2.44404 2.46588 2.47325 2.48634 2.51097 2.54608 2.55820 2.56983 2.58439 2.61032 2.64447 2.65371 2.66085 2.68021 2.68761 2.70473 2.70905 2.71438 2.71769 2.71941 2.73230 2.73728 2.74033 2.75110 2.75377 2.76122 2.76414 2.76778 2.77105 2.78014 2.78175 2.78374 2.79038 2.79450 2.80238 2.82632 2.83948 2.84069 2.85525 2.86457 2.87035 2.87485 2.88184 2.89092 2.90908 2.92267 2.94237 2.94858 2.95631 2.97415 2.98510 3.01920 3.02706 3.03367 3.04805 3.07754 3.08712 3.09792 3.09974 3.12504 3.14620 3.16300 3.17407 3.18305 3.19009 3.24137 3.27125 3.31078 3.32979 3.34579 3.35144 3.35683 3.37660 3.39947 3.41375 3.42751 3.48473 3.49375 3.49979 3.51297 3.52703 3.57410 3.61075 3.62924 3.63980 3.65579 3.67369 3.70984 3.73785 3.74209 3.74745 3.74957 3.76254 3.77064 3.77363 3.77641 3.78297 3.79336 3.84084 3.85130 3.89457 3.90695 3.91867 3.94552 3.94689 3.95410 3.96681 3.96747 3.97730 3.99821 4.01226 4.03375 4.09069 4.09916 4.10757 4.11428 4.11956 4.15095 4.15570 4.16204 4.16624 4.19062 4.21046 4.31289 4.45031 4.52431 4.69332 4.82402 4.83364 4.84449 4.87019 4.90136 4.91271 4.92557 5.08365 5.10278 5.15993 5.20167 5.28034 5.51330 5.79255 5.90391 6.31298 6.31786 6.34453 6.34556 6.36328 6.37799 6.39107 6.40597 6.43094 6.46150 6.48636 6.70334 6.71505 6.73546 6.78018 23.49709 23.53209 23.64292 23.68170 23.86742 23.88043 23.90422 23.93207 23.94354 23.95294 23.97475 24.03698 24.04963 24.06656 24.08190 24.08479 24.13866 24.17268 24.17845 35.65790 35.69049 49.96480 50.04766 66.74681 66.76157 66.78430 66.80476 66.81207 1-A. Mulliken charges: 1 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 H C C C C C C H C O F F F H H C C C N C H C H H C O N F C C H C H C C F C H H 0.184661 0.312820 -0.480208 0.824153 0.106468 -0.236754 0.314891 0.174888 -1.137573 0.104187 -0.139316 -0.088839 -0.123979 0.175605 0.183342 0.053821 1.366760 -0.603232 0.102032 -0.100477 0.173480 -0.363101 0.171000 0.178473 -1.281584 -0.423010 0.021582 -0.208223 -0.227631 -0.040567 0.177386 -0.100298 0.178151 0.105860 -0.226442 -0.186374 0.480228 0.185211 0.392610 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 6 7 9 10 11 12 13 16 17 18 19 20 22 25 26 27 28 29 30 32 34 35 36 37 C C C C C C C O F F F C C C N C C C O N F C C C C C F C 0.497481 -0.480208 0.824153 0.284942 -0.061149 0.489779 -1.137573 0.104187 -0.139316 -0.088839 -0.123979 0.237162 1.366760 -0.603232 0.102032 0.073002 -0.192101 -1.281584 -0.423010 0.414192 -0.208223 -0.227631 0.136820 0.077852 0.105860 -0.226442 -0.186374 0.665439 0.00000 -1.16189923e+00 -1.46042137e-01 1.91992401e+00 3.76454489e+02 -1.44796483e+01 3.35174882e+02 -2.02242070e+01 -4.01614868e+01 2.80214856e+02 -0.0010 -0.0009 0.0003 2.0848 5.5466 7.6835 14.0729 16.3301 24.6902 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4781 16.0744 24.1770 25.5473 35.5439 42.4054 63.0844 86.5282 110.1993 125.2494 137.9671 169.4624 187.0353 209.8203 237.9940 244.3751 250.8880 309.3636 322.8677 329.5472 341.6850 359.1596 371.4254 388.2693 437.3369 450.4424 454.7843 465.6324 476.4842 505.2695 513.9000 523.8247 535.7889 561.5331 572.4090 582.7235 599.0923 614.9940 618.9208 654.3653 664.4601 703.8887 707.6253 723.0277 736.4144 740.5385 751.6616 785.7187 809.6507 818.8560 824.9955 833.7924 856.5750 867.8658 912.1075 920.3937 933.3923 941.4081 966.3666 974.8992 988.3763 1007.7703 1010.7728 1017.5289 1050.2915 1069.8756 1086.1638 1094.7243 1109.8387 1116.0822 1123.4212 1148.9836 1151.8014 1184.9250 1199.8004 1217.9404 1240.9222 1250.7431 1271.9540 1294.3981 1298.3393 1306.1662 1313.9194 1320.9032 1342.1464 1348.4341 1437.5025 1443.7501 1468.1837 1479.3707 1516.1821 1528.8104 1546.1651 1604.2231 1623.4947 1632.1211 1637.5647 1648.1870 1651.8162 1671.5224 3171.6459 3186.6214 3190.7286 3198.8043 3199.8329 3206.2212 3210.2269 3210.3511 3211.6387 3216.0861 3541.2799 7.9740 10.2759 8.2523 11.7745 7.6582 7.5020 7.7441 7.3552 6.2789 6.7118 7.2816 8.7936 8.5434 9.5207 7.6099 4.9589 6.2983 9.2547 9.2745 7.9269 8.1121 8.2408 10.1988 6.8667 5.5808 5.3406 4.4747 5.3173 3.4542 6.5722 7.7032 4.7281 2.4171 1.5426 9.5021 7.1123 8.7646 6.9958 3.9691 7.3185 9.0642 4.4934 2.1003 5.3533 6.3584 7.4989 7.0993 2.5239 2.6970 2.0412 1.7420 1.9858 4.2140 1.5704 5.4189 1.6510 5.2305 1.5143 1.5525 3.4558 1.3903 1.3426 1.3762 6.1871 9.7419 3.4254 3.2856 3.0377 1.8453 2.3706 1.9909 1.6527 1.5919 1.3617 1.8558 2.8335 3.6339 2.2982 1.7685 2.9712 2.6990 4.4756 2.7794 2.7737 5.7852 3.6628 2.9567 4.2358 3.1688 2.4351 2.5321 3.2811 2.0749 5.2035 7.4047 6.7180 7.5495 6.3157 6.6071 7.6268 1.0910 1.0886 1.0908 1.0926 1.0907 1.0976 1.0933 1.0956 1.0972 1.0943 1.0786 0.0009 0.0016 0.0028 0.0045 0.0057 0.0079 0.0182 0.0324 0.0449 0.0620 0.0817 0.1488 0.1761 0.2470 0.2540 0.1745 0.2336 0.5219 0.5696 0.5072 0.5580 0.6263 0.8290 0.6099 0.6289 0.6384 0.5453 0.6793 0.4621 0.9886 1.1986 0.7644 0.4088 0.2866 1.8343 1.4229 1.8534 1.5589 0.8958 1.8463 2.3578 1.3117 0.6196 1.6488 2.0316 2.4229 2.3632 0.9180 1.0416 0.8064 0.6986 0.8134 1.8217 0.6969 2.6561 0.8240 2.6849 0.7907 0.8542 1.9351 0.8002 0.8034 0.8284 3.7743 6.3316 2.3101 2.2838 2.1449 1.3392 1.7398 1.4804 1.2855 1.2443 1.1265 1.5740 2.4764 3.2969 2.1182 1.6857 2.9330 2.6806 4.4988 2.8270 2.8514 6.1400 3.9239 3.5997 5.2020 4.0245 3.1400 3.4295 4.5183 2.9226 7.8900 11.4990 10.5438 11.9279 10.1085 10.6214 12.5549 6.4661 6.5129 6.5433 6.5870 6.5797 6.6478 6.6385 6.6529 6.6678 6.6689 7.9696 0.8624 0.1222 2.8114 1.5491 1.8849 0.7330 2.0278 3.0895 7.3213 4.2097 1.3184 0.9415 2.9263 3.3613 1.0007 1.1851 2.2202 2.9114 10.9641 13.1142 2.6098 14.7903 7.6950 6.3439 7.3957 16.7453 16.8353 17.7227 16.2256 4.2235 5.2253 52.1609 57.0637 60.5114 0.6446 9.7229 2.0437 2.2843 11.3268 8.1271 16.2249 8.8530 44.2835 17.8875 1.8570 7.8879 2.8309 79.5922 35.6650 51.3605 22.2409 7.0976 15.0899 71.2867 148.1824 46.5586 140.1757 9.9055 37.1497 89.3961 0.0426 2.3527 0.7855 5.7159 395.2891 217.8412 19.3332 236.0782 110.4729 51.6413 26.5855 59.7615 43.4540 43.1461 45.7816 177.4204 448.8451 112.0521 53.2978 191.9116 200.1277 152.7809 176.8458 179.7070 111.2276 5.4909 468.9481 46.9837 75.4292 33.2992 45.4731 436.5580 586.2106 70.1528 247.0986 109.5915 58.3494 80.6898 117.3873 517.3260 15.4583 3.7382 1.4488 1.5377 1.9730 1.6734 2.8656 0.9304 8.1613 5.8238 409.0101 -0.07 0.14 0.04 -0.02 0.04 0.02 -0.00 0.00 -0.00 -0.05 0.13 0.00 0.06 -0.14 -0.02 0.10 -0.25 -0.03 0.09 -0.21 -0.00 0.12 -0.30 -0.00 0.03 -0.07 0.02 0.01 -0.04 0.04 -0.08 0.15 -0.01 0.01 0.22 0.07 -0.14 0.17 -0.05 0.15 -0.36 -0.05 -0.07 -0.05 -0.14 -0.06 -0.05 -0.09 -0.03 -0.04 -0.05 -0.01 -0.05 0.00 -0.02 -0.06 0.02 -0.04 -0.07 -0.02 -0.05 -0.08 -0.01 -0.06 -0.07 -0.08 -0.08 -0.07 -0.11 0.07 -0.16 -0.04 -0.02 -0.03 -0.07 -0.04 -0.02 -0.15 0.01 -0.02 0.02 0.09 0.10 0.09 0.07 0.07 0.07 0.10 0.12 0.10 0.14 0.18 0.14 0.08 0.09 0.08 0.11 0.13 0.10 0.03 0.01 0.03 -0.00 -0.04 0.01 -0.05 -0.12 -0.03 0.02 -0.01 0.03 -0.01 -0.05 0.01 0.03 -0.02 0.08 0.13 0.12 0.13 0.08 0.07 0.10 0.10 0.01 0.01 0.18 0.01 -0.05 0.05 -0.06 -0.03 -0.02 -0.07 0.03 -0.04 -0.01 0.13 -0.10 -0.02 0.17 0.01 0.05 0.16 0.00 0.10 0.26 0.25 0.09 -0.02 0.14 -0.04 -0.07 0.24 -0.03 -0.14 -0.07 -0.12 0.01 -0.06 -0.02 -0.19 -0.05 0.01 -0.11 -0.03 0.03 0.01 -0.02 0.06 0.11 -0.02 0.06 0.10 -0.03 0.04 -0.02 -0.03 0.04 -0.03 -0.05 0.01 -0.12 -0.06 -0.01 -0.21 0.06 -0.11 -0.10 -0.04 0.02 -0.02 -0.05 -0.00 -0.12 -0.05 0.03 0.08 -0.12 -0.08 -0.09 -0.10 -0.05 -0.05 -0.03 0.02 0.01 0.01 0.05 0.02 -0.01 0.05 0.05 0.05 0.10 0.09 -0.06 0.01 0.04 -0.14 -0.06 -0.02 -0.19 -0.10 -0.03 -0.16 -0.09 -0.06 -0.22 -0.15 -0.11 -0.03 0.06 0.17 -0.04 0.11 0.04 0.00 0.05 0.03 0.03 -0.00 0.03 0.00 0.03 0.04 0.08 -0.09 0.02 0.11 -0.13 0.01 0.08 -0.09 0.01 0.10 -0.12 0.01 0.03 0.00 0.03 0.01 0.04 0.04 -0.07 0.24 0.00 -0.11 -0.07 0.21 0.15 -0.05 -0.06 0.15 -0.20 0.00 -0.02 -0.00 -0.13 -0.02 -0.00 -0.12 -0.01 0.02 -0.05 -0.01 0.02 -0.04 -0.02 0.00 -0.09 -0.03 -0.01 -0.17 -0.04 -0.02 -0.21 -0.03 -0.02 -0.18 -0.04 -0.03 -0.24 0.10 -0.13 0.01 -0.00 0.02 0.01 0.01 0.03 0.11 -0.01 0.02 -0.05 -0.08 -0.09 0.05 -0.06 -0.06 0.02 -0.15 -0.13 -0.05 -0.24 -0.21 -0.08 -0.13 -0.10 -0.07 -0.20 -0.16 -0.12 -0.03 0.00 -0.03 0.06 0.07 0.04 0.16 0.16 0.07 0.05 0.05 0.07 0.11 0.10 0.12 -0.03 0.02 -0.10 -0.02 -0.03 -0.06 -0.03 0.01 -0.06 -0.05 0.04 -0.04 -0.05 -0.01 -0.02 -0.06 0.09 -0.03 -0.06 0.10 -0.04 -0.04 0.06 -0.05 -0.03 0.07 -0.06 -0.02 0.02 -0.06 -0.01 -0.02 -0.08 -0.15 0.30 -0.07 -0.28 -0.24 0.19 0.25 -0.17 -0.14 -0.07 0.14 -0.03 0.06 -0.00 0.09 0.05 0.00 0.08 0.03 -0.01 0.01 0.02 -0.00 -0.01 0.04 0.02 0.04 0.06 0.03 0.11 0.07 0.05 0.15 0.07 0.03 0.13 0.09 0.04 0.19 -0.07 0.11 -0.02 0.02 -0.03 -0.04 0.02 -0.04 -0.12 0.02 -0.02 0.03 0.08 0.06 0.05 0.06 0.04 0.04 0.12 0.11 0.09 0.18 0.19 0.13 0.11 0.09 0.08 0.15 0.15 0.12 0.03 -0.01 0.03 -0.03 -0.09 -0.02 -0.10 -0.18 -0.06 -0.02 -0.07 -0.01 -0.06 -0.13 -0.05 0.03 -0.01 0.06 0.03 -0.05 0.04 -0.01 -0.01 0.03 -0.04 0.04 0.01 -0.02 0.04 -0.00 -0.10 0.08 0.01 -0.12 0.08 0.03 -0.09 0.04 0.05 -0.11 0.04 0.06 -0.03 -0.01 0.05 -0.02 -0.03 0.08 -0.01 0.07 0.00 -0.04 0.02 0.00 -0.00 0.03 -0.03 -0.17 0.12 0.03 0.03 -0.09 -0.02 0.02 -0.08 -0.05 0.01 -0.06 0.05 -0.00 -0.05 -0.01 -0.02 -0.06 -0.14 -0.01 -0.09 -0.24 -0.02 -0.10 -0.35 0.01 -0.10 -0.20 0.01 -0.12 -0.28 -0.12 0.12 -0.01 0.02 -0.05 0.16 0.03 -0.05 0.24 0.03 -0.05 0.15 0.12 0.09 -0.18 0.09 0.05 -0.10 0.16 -0.01 -0.05 0.24 -0.02 -0.08 0.13 -0.05 0.04 0.19 -0.08 0.08 0.04 -0.03 0.08 -0.02 0.02 0.03 -0.11 0.04 0.07 -0.00 0.06 -0.06 -0.06 0.10 -0.10 0.02 -0.08 0.08 0.08 -0.05 0.08 0.02 -0.01 0.07 -0.03 0.05 0.03 0.03 0.04 -0.01 -0.11 0.10 0.02 -0.16 0.11 0.05 -0.11 0.05 0.10 -0.15 0.05 0.12 -0.03 -0.01 0.10 -0.01 -0.03 0.14 0.07 0.07 0.02 0.01 0.02 -0.04 0.05 0.03 -0.05 -0.22 0.15 0.05 -0.05 -0.11 -0.18 -0.03 -0.09 -0.09 -0.03 -0.08 -0.04 -0.01 -0.05 0.08 0.01 -0.03 0.15 0.00 -0.04 0.10 0.01 -0.02 0.16 -0.02 -0.07 -0.02 -0.02 -0.08 -0.06 -0.14 0.15 -0.01 -0.04 -0.09 -0.10 -0.04 -0.09 -0.07 -0.06 -0.10 -0.18 0.14 0.16 0.12 0.07 0.07 0.03 -0.04 -0.04 -0.06 -0.08 -0.05 -0.06 -0.10 -0.11 -0.14 -0.18 -0.18 -0.20 -0.04 -0.08 -0.13 0.06 0.01 -0.05 0.12 0.02 -0.06 0.12 0.09 0.03 0.21 0.17 0.10 -0.05 -0.10 -0.15 -0.12 0.18 0.01 -0.07 0.10 0.01 0.00 -0.02 0.01 0.00 -0.03 0.01 0.09 -0.14 -0.01 0.10 -0.14 -0.02 0.03 -0.04 -0.01 0.05 -0.05 -0.02 -0.04 0.08 -0.00 -0.06 0.10 0.01 0.01 -0.06 0.01 0.01 -0.03 -0.01 -0.00 -0.03 0.03 0.16 -0.24 -0.03 0.17 -0.03 0.08 0.13 0.02 0.04 0.04 0.02 0.03 -0.01 0.09 -0.01 0.03 0.15 -0.06 0.12 0.15 -0.06 0.14 0.20 -0.11 0.17 0.09 -0.01 0.24 0.09 0.00 0.14 -0.24 -0.01 -0.01 -0.07 0.07 0.05 -0.12 0.24 -0.11 -0.09 -0.11 0.08 0.20 0.08 -0.00 0.08 0.02 -0.04 0.03 -0.01 -0.00 0.07 0.02 -0.10 -0.06 -0.06 -0.11 -0.07 -0.07 -0.12 -0.10 -0.08 -0.10 -0.07 -0.06 -0.13 -0.10 -0.08 -0.04 0.02 -0.02 -0.02 0.05 0.00 -0.15 -0.07 -0.21 0.11 -0.13 0.00 0.08 -0.08 0.00 0.04 -0.01 0.01 0.04 0.03 0.01 -0.01 0.07 0.02 -0.02 0.07 0.02 0.02 0.02 0.02 0.00 0.04 0.02 0.06 -0.06 0.01 0.06 -0.05 0.00 0.03 0.05 0.00 0.05 0.04 0.04 0.02 0.03 -0.03 -0.06 0.13 0.03 -0.08 0.07 0.13 -0.07 0.02 0.08 -0.01 0.02 0.05 0.00 -0.05 -0.00 -0.04 -0.11 -0.05 -0.09 -0.11 -0.04 -0.12 -0.16 -0.09 -0.11 -0.04 0.03 -0.15 -0.04 0.04 -0.04 0.13 0.02 0.01 0.05 0.08 0.03 0.09 0.33 -0.01 0.03 -0.22 -0.08 -0.07 0.09 -0.04 -0.01 0.02 -0.01 0.15 0.05 -0.01 0.24 0.12 0.00 0.17 -0.03 0.01 0.29 -0.03 0.01 0.05 -0.13 0.00 -0.07 -0.13 0.04 -0.12 -0.17 -0.02 -0.12 -0.06 -0.03 -0.23 -0.07 -0.04 -0.02 -0.37 -0.14 0.17 0.01 -0.11 0.11 0.01 -0.08 0.06 -0.01 -0.06 -0.01 -0.02 -0.04 -0.03 -0.03 -0.02 -0.08 -0.03 -0.03 -0.05 -0.01 -0.01 -0.12 -0.01 -0.07 0.05 0.00 -0.05 0.02 0.02 -0.04 -0.06 -0.00 -0.10 -0.07 -0.10 -0.02 -0.03 0.04 0.02 -0.16 -0.04 -0.04 -0.11 -0.39 -0.02 -0.06 -0.23 -0.01 -0.02 -0.07 -0.00 0.03 0.07 0.04 0.10 0.24 0.05 0.08 0.15 0.09 0.13 0.32 0.01 -0.01 -0.15 0.01 -0.04 -0.28 -0.01 -0.08 -0.04 0.01 0.00 0.02 0.01 0.04 0.18 0.04 -0.00 -0.05 -0.03 -0.12 -0.05 0.04 -0.02 -0.01 0.10 0.08 0.04 0.11 0.12 0.06 0.11 0.11 0.03 0.14 0.16 0.05 0.08 0.04 -0.00 0.07 0.01 -0.01 0.10 0.02 -0.01 0.04 -0.04 -0.02 0.01 -0.10 -0.05 0.02 -0.05 -0.17 0.19 -0.25 -0.11 0.15 -0.16 -0.09 0.13 -0.11 -0.06 0.03 -0.03 -0.01 0.08 0.01 -0.04 0.03 0.12 -0.04 0.03 0.10 -0.06 -0.01 0.21 -0.06 0.09 -0.05 -0.09 0.07 -0.02 -0.10 -0.09 -0.00 -0.07 0.09 0.06 0.16 -0.04 0.01 -0.02 -0.02 0.23 -0.02 -0.06 -0.05 -0.35 -0.03 -0.03 -0.21 0.01 0.00 -0.09 0.04 0.00 0.02 0.06 0.02 0.21 0.03 0.01 0.17 0.05 0.03 0.35 -0.03 -0.03 -0.11 -0.07 -0.05 -0.20 0.05 0.06 -0.02 0.00 -0.00 0.02 0.03 -0.01 0.12 -0.03 0.00 0.04 -0.01 0.08 0.00 -0.05 0.03 0.00 -0.05 -0.04 -0.00 -0.04 -0.05 -0.02 -0.07 -0.06 0.03 -0.07 -0.09 0.03 -0.06 -0.03 0.05 -0.09 -0.00 0.04 -0.14 0.01 0.06 -0.07 0.03 0.01 -0.07 0.06 0.01 -0.07 0.02 -0.06 0.06 -0.16 0.02 0.03 -0.13 0.02 0.08 -0.23 -0.03 0.00 -0.08 -0.01 0.03 -0.22 -0.04 -0.13 -0.00 0.01 -0.21 0.16 0.06 -0.35 0.33 0.11 -0.10 0.05 0.06 -0.09 0.07 0.11 -0.10 -0.01 -0.06 0.10 0.06 0.20 -0.13 -0.02 -0.12 -0.18 0.05 0.01 0.08 -0.03 0.07 0.05 0.01 0.04 -0.01 0.00 0.04 -0.04 0.05 0.03 -0.02 0.10 -0.04 0.04 0.10 -0.06 0.05 0.13 -0.13 0.08 0.06 0.01 0.14 0.06 0.01 0.07 -0.31 -0.08 -0.02 -0.02 -0.01 -0.02 -0.02 -0.05 0.01 -0.02 -0.04 -0.01 -0.09 -0.03 0.05 -0.01 -0.00 0.07 0.06 0.02 0.07 0.08 0.04 0.08 0.07 -0.00 0.09 0.10 0.01 0.05 0.02 -0.03 0.07 0.01 -0.02 0.12 0.02 -0.03 0.06 -0.01 -0.01 0.05 -0.04 -0.01 0.04 -0.04 0.02 0.16 0.10 -0.03 0.10 0.06 -0.05 0.07 0.07 -0.14 -0.03 -0.00 -0.05 -0.01 0.04 -0.17 -0.07 -0.04 -0.10 -0.05 -0.06 -0.01 -0.10 -0.10 0.04 0.04 0.01 0.03 0.07 0.05 0.25 -0.23 -0.13 -0.15 -0.08 -0.05 0.02 0.00 -0.00 0.18 -0.14 -0.08 -0.13 -0.02 0.07 0.05 -0.00 0.05 0.07 0.07 0.08 0.19 0.07 0.04 0.19 0.04 -0.01 0.07 -0.03 -0.05 -0.10 -0.07 -0.11 -0.24 -0.05 -0.02 -0.10 -0.10 -0.05 -0.25 -0.03 0.06 -0.24 0.09 0.11 0.07 0.06 0.11 -0.07 0.08 0.10 0.06 0.06 0.07 0.08 -0.01 -0.03 -0.01 -0.07 -0.09 -0.06 -0.11 -0.12 -0.07 -0.05 -0.06 -0.07 -0.07 -0.07 -0.08 0.02 0.02 -0.03 0.00 -0.04 -0.05 0.01 -0.09 -0.08 0.00 -0.05 -0.02 0.02 -0.04 -0.01 0.09 0.14 0.18 -0.16 0.05 0.01 -0.11 0.04 0.02 -0.05 -0.05 0.06 -0.00 -0.01 0.02 0.04 -0.09 0.07 0.04 0.02 0.04 -0.03 0.12 -0.01 -0.02 0.19 -0.03 -0.07 0.08 -0.03 -0.07 0.04 -0.14 0.09 0.05 0.06 0.02 0.02 -0.01 -0.03 -0.01 -0.11 0.10 0.02 0.06 -0.15 0.10 -0.06 -0.12 0.07 -0.04 -0.05 0.07 -0.00 -0.06 0.06 -0.03 -0.07 0.04 0.04 -0.12 0.04 0.05 -0.12 0.03 0.12 -0.14 0.04 -0.02 -0.17 0.04 -0.05 0.10 -0.19 0.11 0.02 0.11 0.06 -0.03 0.20 0.07 0.12 0.10 0.14 0.21 0.06 0.05 0.08 -0.13 -0.03 -0.01 -0.24 -0.10 -0.07 -0.30 -0.13 0.02 -0.17 -0.07 0.02 -0.23 -0.07 0.08 -0.01 0.03 0.04 -0.12 -0.01 0.03 -0.20 -0.06 0.04 -0.13 -0.02 0.04 -0.10 -0.03 0.10 0.08 0.04 0.13 0.16 -0.06 0.11 0.12 -0.08 0.13 0.11 -0.09 0.08 0.05 -0.01 0.12 0.08 -0.11 0.07 0.05 -0.07 0.05 0.06 -0.04 0.05 0.07 -0.04 0.05 0.07 -0.03 -0.02 0.12 0.05 -0.08 -0.03 -0.10 0.05 0.03 0.05 0.14 0.04 0.20 0.04 0.02 -0.09 -0.14 0.04 0.04 -0.13 0.02 0.01 -0.15 -0.01 -0.09 -0.15 0.07 -0.06 -0.18 0.03 -0.06 -0.16 0.05 0.03 -0.15 0.07 0.05 -0.13 0.05 0.12 -0.09 0.08 0.24 0.12 0.07 -0.15 -0.18 -0.13 -0.02 -0.18 -0.12 0.08 -0.10 -0.16 -0.04 0.08 -0.09 -0.09 0.11 -0.04 0.00 0.13 -0.03 0.02 0.15 -0.02 0.03 0.09 -0.06 0.03 0.11 -0.11 0.05 -0.00 -0.08 0.03 0.04 -0.05 0.06 0.07 -0.06 0.05 0.07 -0.01 0.04 0.05 0.02 0.02 -0.08 -0.22 -0.08 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.01 0.02 0.01 -0.00 0.01 0.01 0.00 0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.00 -0.01 -0.00 -0.01 -0.03 0.00 -0.01 0.01 0.01 0.01 0.01 0.01 0.02 0.03 0.01 0.01 -0.04 -0.12 -0.15 -0.09 0.08 0.13 0.07 -0.05 -0.06 -0.04 -0.20 -0.28 -0.16 -0.02 -0.01 -0.01 -0.10 -0.13 -0.08 0.05 0.07 0.03 0.10 0.14 0.07 -0.18 -0.27 -0.13 0.26 0.37 0.20 0.30 0.42 0.23 0.02 -0.01 -0.04 -0.15 0.32 0.02 -0.10 0.22 0.01 0.01 0.04 -0.02 0.01 0.02 -0.00 0.14 -0.18 -0.04 0.01 0.03 -0.01 -0.12 0.25 0.02 -0.17 0.35 0.02 -0.08 0.15 0.01 0.03 -0.07 -0.03 -0.02 0.00 -0.02 0.01 0.01 -0.01 0.04 0.02 0.05 0.04 -0.03 -0.02 -0.05 0.03 0.02 -0.02 -0.03 0.01 0.06 -0.03 -0.02 0.09 -0.08 -0.02 0.05 -0.15 0.00 -0.03 -0.16 0.03 -0.06 -0.21 0.05 -0.06 -0.09 0.04 -0.12 -0.09 0.07 0.30 -0.44 -0.08 0.06 -0.01 -0.03 0.08 -0.03 -0.00 0.01 -0.01 -0.04 -0.04 0.01 0.00 -0.02 0.02 0.01 -0.01 0.03 0.01 0.01 0.03 0.01 -0.02 0.01 0.01 -0.02 0.02 0.01 -0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.04 0.04 0.03 -0.01 0.02 -0.00 -0.01 0.01 0.00 0.00 0.01 -0.05 -0.08 -0.00 -0.08 -0.04 0.01 -0.06 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.07 0.01 0.04 0.11 0.07 0.00 0.08 0.08 -0.08 0.13 0.13 -0.13 0.00 0.03 -0.11 -0.01 -0.00 -0.14 0.04 0.02 0.04 -0.00 0.00 -0.01 -0.02 -0.00 -0.05 0.16 0.09 0.02 -0.01 0.01 0.14 -0.01 0.01 0.14 0.01 0.05 0.31 -0.01 0.06 0.20 -0.03 0.04 0.18 -0.06 -0.03 -0.10 -0.08 -0.05 -0.26 -0.07 -0.07 -0.20 -0.11 -0.14 -0.51 0.10 -0.01 0.11 -0.05 -0.06 0.11 -0.04 -0.15 -0.10 -0.08 -0.08 0.03 -0.02 -0.03 -0.02 0.02 0.02 0.01 0.04 0.06 0.03 0.05 0.10 0.05 0.01 0.02 -0.02 0.01 0.03 -0.01 -0.05 -0.04 -0.05 -0.00 0.00 -0.02 0.09 0.02 -0.04 0.01 0.02 0.01 0.02 0.03 0.02 -0.03 -0.08 0.17 -0.10 0.11 -0.04 -0.08 0.08 -0.05 0.01 0.03 -0.02 0.11 0.03 0.03 -0.08 -0.01 -0.07 -0.12 -0.03 -0.05 -0.09 -0.08 -0.06 -0.06 -0.15 -0.06 -0.09 -0.02 -0.05 -0.10 -0.10 -0.17 0.04 0.00 -0.01 0.17 0.10 0.14 0.20 0.02 0.18 -0.13 -0.04 -0.06 0.10 -0.24 -0.03 0.06 -0.15 -0.02 -0.05 -0.11 0.04 -0.08 -0.08 -0.05 -0.03 -0.00 -0.02 0.10 0.02 0.04 0.15 0.11 0.12 0.13 -0.07 -0.03 0.19 -0.07 -0.04 -0.09 -0.02 -0.15 -0.06 -0.03 0.12 -0.10 0.01 0.00 0.03 0.02 0.27 -0.07 0.05 0.08 -0.08 0.02 -0.02 -0.09 -0.02 -0.05 -0.13 -0.06 -0.07 0.01 0.08 -0.04 -0.01 0.14 -0.05 0.05 0.11 -0.01 -0.00 0.08 -0.08 0.10 -0.01 -0.19 -0.03 0.03 -0.03 -0.01 -0.00 -0.01 0.08 -0.06 0.29 0.18 -0.17 0.04 0.11 -0.12 0.03 0.02 -0.01 0.01 -0.07 0.03 -0.03 0.13 -0.06 0.03 0.11 0.00 0.05 0.03 0.13 0.08 -0.05 0.29 0.09 0.07 -0.02 0.05 0.06 0.02 0.09 -0.04 0.05 -0.01 -0.15 -0.07 -0.18 -0.08 0.03 -0.01 0.10 -0.01 0.04 -0.02 -0.02 -0.15 -0.01 -0.01 -0.10 -0.00 -0.00 -0.08 0.01 -0.01 -0.06 -0.00 -0.04 -0.08 0.02 -0.01 0.07 0.03 0.01 0.17 0.01 0.01 0.07 0.01 0.03 0.18 0.17 -0.11 0.07 -0.03 -0.02 0.08 0.02 -0.12 0.04 -0.06 0.01 0.28 -0.05 0.12 -0.16 -0.08 0.03 0.05 -0.07 -0.01 0.06 -0.10 -0.00 0.07 -0.04 0.04 0.02 -0.04 0.09 0.02 -0.06 0.05 0.02 -0.06 0.04 -0.01 0.28 -0.10 -0.22 -0.09 0.03 0.09 -0.07 0.02 0.11 -0.04 0.00 0.30 0.21 -0.27 -0.01 0.13 -0.18 -0.01 0.03 -0.01 -0.00 -0.04 0.08 -0.01 0.14 -0.10 0.01 0.10 -0.02 0.03 -0.02 0.16 0.05 -0.12 0.38 0.05 0.05 -0.06 0.01 -0.00 -0.01 0.00 -0.01 0.11 0.01 -0.13 -0.04 -0.20 0.01 0.07 0.11 0.10 -0.03 0.02 0.07 -0.16 0.02 0.04 -0.09 0.02 -0.06 -0.07 0.04 -0.07 -0.01 0.02 -0.05 0.03 0.00 0.05 0.04 -0.01 0.09 0.10 -0.04 0.09 -0.03 -0.01 0.15 -0.03 -0.03 0.18 -0.17 0.03 -0.08 -0.05 0.03 -0.15 0.06 -0.00 0.05 -0.04 0.02 -0.01 -0.09 0.25 0.02 -0.02 -0.08 -0.00 -0.02 -0.12 -0.00 -0.06 -0.15 0.06 0.03 -0.05 0.06 0.03 -0.05 0.11 0.05 -0.02 0.05 0.04 -0.06 -0.18 0.09 0.03 0.06 -0.00 -0.13 0.05 -0.01 -0.13 0.10 -0.11 0.05 0.12 -0.33 -0.07 0.07 -0.21 -0.05 -0.01 -0.03 -0.00 0.01 0.09 0.05 -0.05 -0.16 -0.07 -0.10 -0.13 -0.06 -0.18 0.02 -0.04 -0.30 0.16 0.01 -0.02 -0.09 -0.04 -0.04 -0.05 -0.12 0.08 0.13 0.09 -0.04 0.02 -0.08 0.11 0.07 0.25 -0.08 -0.15 -0.06 0.03 0.03 0.10 0.02 0.04 0.06 0.01 0.03 0.04 0.00 0.00 0.02 0.03 0.04 0.05 0.02 0.03 -0.04 0.01 0.01 -0.09 0.01 0.03 -0.07 0.00 0.01 -0.15 -0.04 -0.18 -0.14 0.03 0.07 -0.06 0.01 0.12 -0.02 -0.02 0.04 -0.19 0.04 0.06 -0.21 0.00 -0.01 0.07 0.01 0.00 0.10 -0.00 0.04 0.13 -0.06 -0.04 0.05 -0.07 -0.07 0.04 -0.06 -0.05 0.03 -0.02 -0.06 0.08 0.06 -0.07 0.08 -0.04 -0.03 0.10 -0.04 -0.04 0.10 -0.07 0.10 -0.23 0.05 -0.18 -0.11 0.05 -0.10 -0.09 -0.00 -0.01 -0.02 -0.01 0.02 0.06 -0.10 -0.05 -0.09 -0.09 -0.10 -0.10 -0.12 -0.04 -0.11 -0.18 -0.01 -0.07 -0.02 0.00 -0.08 -0.00 0.07 0.04 0.14 0.06 0.16 -0.04 -0.02 0.05 -0.03 0.03 0.09 -0.06 -0.12 -0.10 -0.15 0.22 -0.15 -0.10 0.13 -0.08 0.07 0.11 -0.05 0.04 0.06 -0.05 0.00 -0.00 -0.05 -0.11 0.02 0.06 -0.14 -0.04 0.17 -0.16 0.08 0.04 -0.21 0.09 0.09 -0.13 -0.01 -0.15 0.10 -0.00 0.04 0.24 -0.24 0.01 -0.01 -0.00 0.17 -0.02 -0.12 0.15 0.07 0.05 -0.05 0.08 0.07 -0.06 0.12 0.10 -0.05 0.03 -0.03 -0.07 0.06 -0.04 -0.05 -0.04 -0.06 -0.06 -0.02 -0.00 -0.07 -0.03 0.06 -0.04 0.05 0.05 -0.06 0.04 0.11 -0.07 -0.02 0.04 0.22 -0.03 0.13 -0.24 0.04 0.10 -0.23 0.05 0.06 -0.09 -0.03 -0.03 0.08 0.06 0.03 -0.14 0.02 0.04 -0.15 -0.03 0.04 -0.22 -0.01 0.09 -0.25 0.02 0.03 -0.19 0.06 0.04 0.25 0.25 -0.00 0.27 -0.10 -0.09 0.16 -0.19 0.02 -0.05 0.04 0.07 -0.13 0.06 -0.15 -0.03 0.05 -0.10 -0.00 -0.04 -0.08 -0.02 0.00 -0.03 0.07 -0.01 -0.04 0.00 0.05 -0.05 -0.02 0.07 -0.02 -0.10 0.09 -0.06 0.06 0.12 -0.05 0.11 0.07 0.01 -0.19 -0.08 -0.04 -0.03 -0.15 0.08 0.02 0.01 -0.03 -0.07 0.01 0.09 -0.04 -0.07 -0.05 -0.00 -0.08 -0.08 -0.00 -0.13 -0.13 -0.03 0.02 0.07 0.06 0.01 0.10 0.05 0.07 0.09 0.05 0.03 0.04 0.03 0.01 -0.03 -0.00 -0.03 -0.03 0.01 -0.02 -0.06 0.02 0.05 -0.09 -0.05 -0.01 0.07 -0.02 0.00 0.04 -0.03 0.01 0.02 -0.02 -0.00 -0.01 0.01 0.04 0.01 -0.01 0.02 0.03 -0.01 0.01 0.02 -0.02 0.03 0.03 -0.03 0.01 -0.01 -0.02 0.01 -0.02 0.05 0.02 -0.01 0.02 -0.01 -0.01 0.02 -0.03 0.00 -0.02 0.01 0.04 -0.01 0.03 -0.13 -0.14 0.02 -0.07 -0.07 -0.01 -0.04 0.04 -0.00 -0.03 -0.00 -0.00 -0.03 -0.07 0.06 -0.00 0.04 0.09 0.04 0.11 0.07 -0.03 0.03 0.10 -0.02 0.06 0.05 -0.01 -0.02 0.01 0.06 0.07 -0.12 0.25 -0.02 0.01 0.05 0.12 -0.04 -0.13 -0.01 0.14 0.14 0.07 0.17 0.20 0.10 0.27 0.34 0.17 -0.12 -0.22 -0.12 -0.18 -0.33 -0.16 -0.17 -0.21 -0.12 -0.09 -0.10 -0.06 0.02 0.03 -0.01 0.02 0.03 0.02 -0.01 0.04 -0.01 -0.05 0.16 0.13 -0.11 -0.20 -0.15 -0.06 -0.08 -0.10 -0.06 -0.03 0.05 -0.01 -0.00 0.01 -0.02 0.04 0.10 0.10 -0.01 0.03 0.02 0.04 -0.11 0.11 0.10 -0.21 -0.08 0.03 -0.12 -0.08 0.07 0.14 -0.06 0.03 -0.02 0.07 0.07 -0.05 0.09 -0.05 0.02 0.23 -0.03 0.06 -0.11 -0.20 -0.51 -0.05 -0.13 -0.16 0.03 -0.03 0.21 -0.04 0.02 0.10 -0.10 -0.04 -0.18 -0.03 0.03 0.11 0.01 0.08 0.19 0.00 -0.04 0.09 0.06 -0.04 0.09 -0.03 0.08 0.18 0.10 0.01 0.06 0.10 -0.01 -0.05 0.06 0.00 -0.10 -0.01 0.04 -0.04 -0.03 -0.01 0.03 -0.03 -0.01 0.04 -0.05 -0.02 0.04 -0.01 0.02 0.02 -0.04 0.06 -0.00 0.04 -0.01 -0.02 0.04 -0.01 -0.01 -0.03 0.01 0.03 0.01 -0.02 0.01 0.06 -0.06 0.04 0.08 0.05 0.04 0.04 0.27 0.15 0.03 0.10 0.09 0.07 0.00 -0.05 0.02 0.00 -0.01 0.04 -0.05 -0.09 -0.11 0.06 -0.02 0.01 -0.06 0.10 -0.06 -0.11 0.18 0.08 -0.07 0.10 0.05 -0.06 -0.15 0.06 -0.01 0.01 -0.06 -0.07 0.04 -0.08 0.05 0.00 -0.26 0.15 -0.04 -0.07 -0.08 -0.48 -0.02 0.01 -0.16 0.03 0.09 0.26 0.01 0.01 0.03 -0.03 -0.03 -0.21 0.04 0.05 0.12 0.06 0.08 0.29 0.01 0.05 0.00 -0.02 0.04 -0.05 0.06 -0.10 -0.15 -0.03 0.02 0.11 -0.04 -0.03 -0.04 -0.06 -0.01 -0.10 0.05 -0.01 -0.01 0.00 -0.05 -0.02 -0.02 -0.02 -0.03 -0.06 -0.02 -0.01 0.02 0.06 0.01 0.06 0.09 0.04 -0.02 0.02 -0.01 0.01 -0.01 0.02 -0.01 -0.01 0.04 0.01 -0.01 0.02 0.03 0.04 0.02 -0.01 -0.00 0.10 -0.40 0.29 -0.04 -0.12 0.06 -0.03 0.00 -0.15 0.04 -0.01 -0.03 0.02 0.01 -0.16 0.06 -0.10 0.19 0.04 0.04 -0.11 -0.12 0.08 -0.08 -0.15 0.07 -0.13 -0.11 0.07 -0.01 0.12 -0.05 0.12 -0.01 0.06 0.02 -0.10 0.01 -0.04 0.08 -0.20 0.55 0.11 0.01 0.06 -0.03 0.01 0.06 -0.02 -0.01 0.04 -0.04 0.04 0.00 0.03 0.05 -0.00 0.01 0.03 -0.01 -0.03 0.00 -0.05 -0.08 0.01 0.06 0.02 -0.03 0.06 0.04 0.04 -0.19 0.10 -0.05 0.01 -0.01 -0.04 -0.01 0.02 -0.06 0.01 0.02 0.03 -0.03 0.02 0.02 -0.02 -0.03 0.01 -0.00 -0.04 0.00 -0.00 -0.04 0.02 0.02 0.00 0.06 0.02 0.03 -0.04 0.01 0.01 -0.03 -0.00 0.02 0.02 -0.01 0.00 -0.00 0.02 0.00 -0.02 0.08 -0.01 -0.06 0.00 0.03 -0.05 0.28 0.06 0.00 0.07 0.02 0.09 -0.08 -0.05 0.02 -0.02 -0.01 0.08 -0.04 -0.04 -0.06 0.13 0.01 0.07 -0.09 0.04 0.07 -0.11 0.04 0.04 -0.06 0.03 -0.06 0.04 -0.03 0.04 0.07 -0.01 -0.02 -0.08 -0.02 -0.08 0.03 0.06 -0.23 0.31 0.02 -0.02 -0.08 0.15 -0.04 -0.09 0.06 -0.02 -0.09 -0.02 -0.12 0.03 -0.02 -0.12 0.07 0.04 -0.08 0.08 -0.01 -0.05 0.14 -0.02 -0.02 -0.04 -0.01 0.08 -0.04 -0.03 0.07 -0.03 -0.06 0.11 -0.03 -0.02 0.14 -0.04 -0.01 0.16 -0.01 -0.00 -0.09 0.06 -0.05 -0.03 0.09 0.09 0.01 0.04 0.12 0.01 0.01 0.10 -0.08 -0.12 -0.04 -0.27 -0.22 -0.18 0.15 0.01 0.00 0.10 0.06 -0.03 -0.04 0.02 -0.02 -0.02 -0.08 -0.03 -0.05 -0.35 -0.06 0.15 -0.03 -0.07 -0.01 -0.07 -0.02 -0.01 -0.02 0.00 -0.04 0.02 0.02 -0.01 0.01 0.01 -0.03 -0.01 0.01 0.01 -0.03 -0.01 -0.03 0.02 -0.02 -0.04 0.04 -0.01 0.01 0.01 -0.01 0.04 -0.02 0.01 -0.02 -0.03 0.01 0.00 0.03 0.00 0.03 -0.01 -0.02 0.05 -0.07 -0.01 0.00 0.04 -0.10 0.01 0.05 -0.04 0.00 0.05 0.02 0.05 -0.00 0.02 0.04 -0.03 -0.03 0.03 -0.02 0.01 0.02 -0.05 0.01 0.00 0.04 0.01 -0.05 0.04 0.01 -0.02 -0.02 0.02 -0.08 -0.01 0.02 -0.05 -0.06 0.01 -0.04 -0.01 -0.03 0.01 -0.02 0.00 0.06 0.07 0.02 0.04 0.09 0.00 -0.01 0.03 -0.03 -0.11 -0.11 -0.08 -0.31 -0.45 -0.24 0.08 0.16 0.09 0.11 0.16 0.11 -0.00 -0.05 -0.00 -0.08 -0.11 -0.08 -0.35 -0.42 -0.28 0.04 -0.07 0.13 -0.07 -0.00 0.00 -0.01 -0.01 0.02 -0.06 0.05 0.04 -0.03 0.04 0.02 -0.03 -0.08 0.01 -0.03 -0.00 -0.02 -0.04 0.02 -0.03 -0.11 0.08 0.01 0.09 -0.06 -0.02 0.10 -0.01 0.01 -0.03 -0.09 0.04 -0.03 0.08 0.01 0.08 -0.02 -0.06 -0.02 0.04 0.00 -0.02 0.10 -0.01 -0.01 0.08 -0.02 0.00 0.05 -0.02 0.04 0.02 -0.01 0.05 0.02 -0.01 -0.00 0.02 -0.01 -0.03 -0.02 0.00 -0.03 0.08 -0.01 -0.06 0.08 -0.00 0.01 -0.14 -0.00 -0.05 -0.05 0.03 -0.08 -0.02 0.01 0.06 -0.07 0.05 0.07 -0.01 -0.09 -0.01 -0.09 0.22 -0.02 -0.11 0.23 -0.19 -0.05 0.33 0.04 0.01 -0.08 -0.07 0.18 -0.17 0.10 -0.02 -0.14 0.03 0.03 -0.18 -0.17 0.17 -0.11 0.01 -0.07 0.16 0.24 -0.25 0.32 0.14 -0.13 0.18 0.11 -0.13 -0.01 -0.00 0.00 -0.00 0.08 -0.13 -0.03 0.08 -0.12 -0.03 -0.06 0.15 0.01 0.05 -0.07 -0.01 0.02 -0.01 0.01 0.16 -0.23 -0.02 -0.16 0.23 0.04 -0.06 0.03 -0.01 0.03 0.23 -0.09 0.14 -0.16 -0.05 -0.19 -0.01 0.15 0.14 -0.24 -0.03 0.03 0.06 0.04 0.04 0.03 0.00 0.03 0.02 -0.01 0.07 -0.02 -0.04 0.06 -0.07 0.00 0.04 -0.09 0.03 0.03 -0.10 0.09 0.00 -0.04 -0.02 -0.07 -0.04 -0.00 -0.15 0.30 0.04 -0.05 0.01 0.02 -0.06 0.00 0.01 -0.06 0.00 -0.00 0.13 -0.06 -0.04 0.05 -0.08 0.10 -0.01 -0.03 0.07 -0.17 0.01 0.15 0.00 0.04 -0.08 -0.05 0.04 -0.12 -0.01 0.07 -0.05 -0.00 0.07 -0.03 -0.08 0.07 -0.05 -0.03 -0.05 0.10 -0.02 -0.13 0.11 0.03 0.01 0.30 -0.00 0.08 -0.03 0.01 0.01 -0.05 0.00 0.04 -0.02 -0.02 0.03 0.00 0.08 -0.01 -0.00 0.01 0.04 0.03 0.02 -0.00 0.01 0.02 0.09 -0.03 -0.01 -0.09 -0.02 -0.07 -0.01 0.07 0.01 -0.06 0.02 -0.05 0.03 0.02 0.05 0.02 -0.04 -0.05 0.11 0.04 0.09 -0.07 0.30 0.03 -0.07 0.09 -0.04 -0.05 -0.03 -0.11 -0.06 -0.12 -0.07 0.00 0.02 0.02 0.02 0.06 0.09 0.13 0.25 0.03 -0.08 -0.09 0.07 -0.08 -0.09 0.10 -0.04 -0.01 0.04 0.09 0.01 0.13 -0.05 -0.00 -0.10 0.11 -0.04 0.17 -0.10 -0.03 0.10 -0.08 0.03 -0.04 0.04 -0.04 -0.20 0.09 0.05 -0.05 0.09 -0.09 -0.03 0.05 -0.07 -0.11 0.12 -0.03 -0.03 0.04 0.05 -0.03 0.01 0.02 -0.04 -0.03 0.08 -0.11 0.01 0.02 0.01 0.25 0.57 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.02 -0.02 -0.00 -0.00 0.02 0.02 -0.01 0.03 0.03 0.05 -0.02 0.01 0.01 0.01 0.01 -0.01 -0.00 -0.02 0.00 0.01 -0.00 -0.00 0.02 0.12 0.26 0.01 0.05 0.08 0.02 0.01 0.01 0.01 -0.02 -0.16 0.03 -0.00 -0.03 0.01 0.02 0.11 0.04 0.06 0.41 -0.04 -0.01 -0.13 -0.06 -0.02 -0.15 -0.03 0.00 0.01 0.00 -0.02 0.06 -0.05 0.03 0.00 0.02 -0.07 -0.08 -0.07 0.05 0.00 -0.04 0.03 -0.03 0.00 -0.00 -0.00 0.07 -0.02 -0.04 0.01 -0.02 0.04 0.01 -0.01 0.04 0.04 -0.05 0.00 0.03 -0.03 -0.01 0.02 -0.02 0.02 0.03 0.01 -0.04 0.06 0.01 -0.02 0.21 0.05 0.73 -0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 -0.00 0.01 0.00 0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.04 0.02 -0.01 -0.02 -0.01 -0.01 0.02 0.00 0.03 0.00 0.00 0.01 0.01 -0.04 -0.04 -0.16 -0.02 -0.02 -0.06 -0.00 -0.02 -0.04 0.01 0.02 0.08 0.01 0.02 0.04 -0.02 -0.01 -0.08 -0.06 -0.06 -0.30 0.01 0.03 0.10 0.03 0.03 0.13 0.00 -0.01 0.01 0.02 0.00 -0.01 0.01 0.02 0.03 -0.00 -0.03 -0.06 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 0.01 0.01 -0.01 0.02 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.03 0.00 0.19 0.15 0.87 -0.27 -0.13 -0.08 -0.11 -0.08 -0.02 -0.05 -0.06 0.09 0.13 0.11 -0.12 -0.06 -0.08 0.18 0.02 0.02 0.11 0.01 -0.01 -0.10 0.10 0.06 -0.19 -0.06 -0.02 -0.09 -0.04 -0.00 0.10 0.17 -0.13 -0.30 -0.14 -0.18 0.16 0.03 0.37 0.04 0.14 0.15 0.18 -0.00 0.07 0.08 -0.01 0.05 0.03 0.02 0.02 0.02 0.03 -0.03 -0.04 0.06 -0.01 -0.03 0.02 0.00 0.05 0.02 -0.02 0.19 -0.03 0.03 -0.06 -0.06 0.03 -0.08 -0.05 -0.06 0.26 -0.01 -0.01 0.00 -0.03 0.01 -0.01 -0.00 -0.02 0.00 -0.02 0.01 0.01 -0.01 0.00 0.00 0.02 -0.03 0.02 0.05 -0.04 0.00 0.03 -0.03 0.02 0.02 -0.03 0.01 0.02 -0.01 0.01 0.00 0.02 -0.00 -0.00 0.01 -0.03 -0.01 0.00 -0.00 -0.01 -0.02 -0.00 -0.06 -0.08 -0.30 -0.04 -0.03 -0.00 -0.02 0.00 0.01 -0.02 0.01 0.02 0.02 -0.00 -0.01 -0.04 -0.00 0.02 0.01 -0.02 -0.01 -0.01 0.02 -0.02 -0.02 0.02 -0.01 0.02 0.00 -0.01 0.04 -0.01 0.00 0.01 0.01 -0.04 0.01 -0.03 0.01 -0.02 0.02 0.01 0.06 -0.04 -0.00 0.02 0.01 0.00 0.01 0.02 -0.02 -0.03 0.01 -0.05 0.00 -0.00 0.01 0.00 -0.00 0.03 0.01 -0.01 -0.03 0.00 -0.03 -0.09 0.01 0.03 0.02 -0.01 0.04 0.07 -0.03 -0.02 0.03 -0.06 -0.02 0.06 -0.04 -0.08 0.01 0.05 0.04 0.17 -0.00 0.04 -0.11 0.01 0.04 0.03 -0.19 0.18 -0.08 -0.35 0.22 0.00 -0.18 0.17 -0.13 -0.22 0.30 -0.17 0.04 0.04 -0.14 0.14 -0.24 -0.04 -0.02 -0.09 0.26 0.23 -0.09 -0.07 0.35 -0.09 0.02 0.09 -0.10 0.05 -0.17 -0.05 0.13 -0.00 -0.05 0.18 -0.03 -0.10 0.08 0.01 0.04 -0.00 -0.19 -0.14 0.01 -0.06 0.02 -0.16 0.04 -0.02 -0.08 -0.12 -0.14 0.09 0.16 0.16 0.02 0.11 0.29 -0.09 -0.01 -0.04 -0.00 -0.06 0.01 -0.00 0.04 0.05 -0.01 0.02 0.16 -0.10 0.18 0.09 -0.06 0.24 -0.02 -0.04 0.07 0.05 -0.03 -0.04 0.21 -0.04 -0.25 -0.12 0.07 -0.03 -0.16 0.04 0.09 0.06 -0.05 0.08 -0.31 0.06 -0.05 -0.31 0.08 -0.22 -0.07 0.08 0.01 -0.01 0.01 -0.02 0.03 -0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.00 -0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.03 0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.02 0.01 0.00 -0.01 0.02 0.02 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.04 0.02 -0.01 -0.01 0.05 0.05 -0.15 0.03 0.03 -0.06 0.08 0.07 -0.16 0.22 0.09 0.06 -0.07 -0.02 -0.14 0.02 0.04 0.05 -0.11 -0.07 -0.09 0.16 -0.05 -0.31 0.40 0.04 0.23 -0.20 -0.05 0.19 -0.06 0.02 0.01 0.09 -0.11 0.17 -0.13 0.05 -0.13 -0.04 0.04 0.24 -0.25 -0.06 0.02 -0.11 0.06 -0.02 -0.06 0.02 -0.06 -0.03 0.01 -0.09 0.01 0.01 -0.11 0.05 0.00 -0.02 0.09 -0.01 0.02 0.16 -0.00 0.02 0.01 -0.02 0.12 0.01 -0.03 -0.02 -0.18 0.05 0.03 0.02 -0.02 0.06 -0.02 -0.00 0.01 0.03 -0.03 0.01 -0.02 0.01 0.04 0.03 0.01 0.01 -0.02 -0.01 -0.02 -0.10 -0.05 0.02 -0.01 0.02 0.02 -0.05 0.03 -0.01 0.01 0.03 -0.06 -0.01 -0.00 0.01 0.02 -0.02 -0.05 0.02 0.01 -0.08 0.04 -0.01 0.01 0.07 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.01 0.01 0.03 -0.04 -0.01 -0.02 0.02 0.00 -0.02 0.01 -0.00 -0.00 -0.01 0.01 -0.02 0.01 -0.00 0.01 0.00 -0.00 -0.02 0.02 0.01 0.02 0.01 -0.01 0.02 0.02 -0.00 -0.00 0.02 0.01 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 0.02 -0.02 0.01 0.02 -0.01 0.02 0.01 -0.01 -0.01 -0.03 -0.01 -0.02 0.00 0.02 -0.00 -0.02 0.01 -0.02 -0.00 -0.02 0.00 -0.00 0.01 -0.04 -0.03 -0.04 -0.01 0.20 0.28 0.15 -0.05 -0.11 -0.05 -0.38 -0.62 -0.34 0.06 0.06 0.05 -0.04 -0.11 -0.02 0.04 0.07 0.05 -0.15 -0.19 -0.10 0.04 0.05 0.01 -0.05 -0.04 -0.02 -0.16 -0.18 -0.10 0.02 -0.02 -0.01 0.06 0.14 -0.17 0.08 0.08 -0.19 0.10 0.13 0.05 0.05 0.01 0.07 0.10 0.06 0.08 -0.08 -0.10 0.26 -0.15 -0.06 0.00 -0.09 0.13 -0.11 -0.05 -0.12 -0.06 -0.06 -0.01 -0.03 -0.08 0.00 0.02 0.06 -0.09 -0.04 -0.03 0.05 -0.06 -0.10 -0.10 0.26 0.21 0.20 -0.11 0.21 0.21 -0.09 -0.04 0.18 -0.03 -0.09 0.02 0.01 -0.21 -0.12 0.07 0.10 -0.14 0.01 0.18 0.01 -0.06 0.08 -0.03 0.00 -0.23 -0.03 0.04 0.08 0.02 -0.16 -0.05 0.06 -0.01 0.02 -0.04 0.01 0.01 0.03 -0.02 -0.06 0.04 0.01 -0.05 -0.02 -0.01 0.06 -0.03 0.05 0.16 0.02 0.06 0.03 -0.07 0.00 0.03 -0.05 0.00 0.04 -0.02 0.00 0.03 -0.03 -0.03 -0.01 0.01 -0.00 0.05 0.00 -0.01 0.15 0.02 0.06 0.04 0.02 0.06 -0.05 0.01 0.14 -0.16 -0.10 0.08 -0.21 -0.03 -0.17 -0.12 -0.05 -0.17 0.06 0.04 -0.11 0.14 0.09 -0.16 0.15 0.08 0.13 0.09 0.19 0.14 -0.06 -0.13 0.07 -0.10 -0.05 0.09 0.19 0.03 -0.10 -0.05 0.15 0.10 -0.01 -0.15 0.14 -0.02 0.04 -0.22 0.16 0.14 -0.05 0.13 0.19 -0.06 -0.07 0.14 -0.02 -0.08 -0.05 0.03 -0.13 -0.10 0.04 0.12 -0.10 0.01 0.17 -0.02 -0.01 0.06 0.05 -0.03 -0.20 0.05 0.01 0.12 0.01 0.16 -0.05 0.07 -0.02 0.03 -0.05 0.01 0.01 0.04 -0.02 -0.06 0.04 0.01 -0.05 -0.02 -0.01 0.06 -0.03 0.05 0.15 0.01 0.05 0.03 -0.07 -0.00 0.03 -0.06 -0.00 0.05 -0.00 0.00 0.02 -0.04 -0.04 -0.01 0.01 0.00 0.05 0.00 -0.01 0.16 0.03 0.07 0.04 0.02 0.04 -0.03 -0.00 0.02 -0.00 0.02 0.04 0.08 -0.12 0.01 0.02 0.02 0.03 -0.06 0.00 0.00 0.02 -0.01 -0.07 0.00 0.03 -0.04 0.05 -0.14 -0.02 -0.01 0.11 0.01 0.08 -0.08 0.01 -0.04 -0.02 0.04 -0.02 -0.01 -0.03 0.03 0.05 -0.02 0.10 -0.03 -0.06 0.02 -0.12 0.04 -0.04 -0.01 0.03 -0.10 -0.00 0.02 -0.04 -0.05 0.06 -0.04 -0.01 -0.03 0.05 0.03 0.01 0.06 0.04 0.04 0.02 0.06 -0.04 0.04 0.05 -0.07 -0.13 0.12 0.04 -0.06 0.04 -0.06 0.02 -0.08 0.02 0.05 0.07 -0.04 0.01 -0.01 0.01 -0.07 -0.10 -0.06 0.08 0.08 0.06 0.13 0.10 0.06 -0.06 -0.10 -0.01 -0.19 -0.31 -0.11 0.12 0.18 0.12 -0.15 -0.18 -0.09 0.01 0.03 -0.02 0.02 0.06 0.03 0.30 0.50 0.25 0.13 -0.02 0.04 0.25 -0.43 -0.05 0.04 -0.07 -0.00 -0.10 0.17 0.03 0.01 -0.01 0.00 0.04 -0.08 -0.01 -0.07 0.13 0.00 0.04 -0.06 -0.02 0.24 -0.42 -0.06 -0.04 0.08 0.01 -0.00 0.00 0.01 -0.00 0.01 -0.01 0.04 -0.02 0.01 -0.02 -0.01 -0.00 0.07 -0.10 -0.02 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.30 -0.54 -0.07 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.03 -0.04 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.01 0.00 0.00 -0.00 0.00 0.01 0.00 0.04 0.07 0.03 0.01 -0.01 0.00 0.05 -0.17 0.03 -0.01 0.00 0.06 0.05 -0.09 0.02 0.04 0.02 0.05 -0.06 -0.02 -0.02 0.02 0.06 -0.12 0.03 0.04 -0.05 0.18 -0.33 -0.05 -0.03 0.13 0.02 0.09 -0.13 0.03 -0.07 -0.01 0.06 0.01 -0.04 -0.03 0.03 0.08 -0.04 0.18 -0.11 -0.13 0.07 -0.11 0.11 -0.03 0.02 -0.02 -0.14 0.02 -0.01 -0.10 -0.10 0.01 -0.09 -0.03 0.05 0.08 0.01 -0.04 0.11 0.06 -0.01 0.04 0.11 -0.03 0.03 0.14 0.10 -0.02 -0.06 0.03 -0.01 0.09 0.07 0.06 -0.03 -0.03 -0.03 0.06 -0.02 -0.10 0.06 0.01 0.02 0.06 0.05 0.05 -0.13 -0.01 0.09 -0.06 0.03 0.15 0.01 -0.10 0.31 0.22 0.02 -0.09 -0.11 -0.13 0.10 0.11 0.06 -0.01 -0.04 0.06 -0.02 -0.04 0.02 -0.18 -0.35 -0.10 -0.03 0.09 0.03 -0.02 0.04 0.01 0.01 -0.01 -0.00 -0.02 0.04 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.08 0.13 0.03 0.02 -0.04 -0.00 -0.05 0.07 0.02 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.07 0.09 0.01 -0.02 0.01 0.04 -0.03 -0.05 -0.12 0.04 -0.01 0.03 0.00 -0.04 -0.27 0.10 0.05 0.17 -0.04 -0.05 -0.13 -0.06 -0.08 -0.12 0.00 -0.01 0.11 0.07 0.05 0.39 -0.01 0.02 -0.01 0.02 0.05 0.39 -0.02 -0.02 -0.12 -0.05 0.01 -0.11 -0.06 0.04 0.02 -0.03 -0.05 -0.01 0.10 -0.01 0.03 -0.00 -0.09 -0.00 0.11 -0.02 -0.14 -0.03 -0.23 -0.25 0.06 0.13 0.00 -0.08 -0.07 -0.02 0.01 -0.03 0.06 -0.05 0.02 0.07 0.08 0.22 0.17 -0.05 -0.09 -0.30 0.02 -0.07 0.01 -0.01 -0.00 0.02 0.01 -0.04 0.00 0.01 0.01 0.02 -0.02 0.00 -0.01 0.01 0.03 -0.05 0.01 0.02 -0.01 0.08 -0.12 -0.02 -0.02 0.04 0.01 0.03 -0.06 0.04 -0.02 -0.00 0.03 0.01 -0.02 -0.01 0.01 0.03 -0.01 0.07 -0.06 -0.05 0.06 0.02 0.06 -0.00 0.05 -0.09 -0.06 0.03 0.01 -0.07 -0.07 -0.13 -0.05 -0.00 0.12 0.03 -0.03 -0.09 0.05 0.01 -0.06 0.02 0.09 0.03 -0.02 0.14 0.26 0.01 -0.03 0.01 0.04 0.03 0.25 0.01 -0.01 -0.08 0.03 -0.02 -0.06 0.16 -0.09 -0.03 0.02 0.03 -0.02 -0.15 0.06 0.01 0.02 0.01 -0.07 -0.25 -0.00 0.37 -0.20 0.07 0.42 -0.01 -0.13 0.11 0.07 0.03 -0.02 -0.02 0.09 -0.16 0.11 -0.01 -0.15 0.07 -0.11 -0.20 -0.01 -0.03 -0.19 0.12 -0.09 -0.14 0.07 0.08 -0.09 0.10 -0.08 -0.00 -0.07 -0.04 -0.10 -0.00 0.02 0.12 -0.10 -0.05 0.25 -0.12 -0.02 -0.04 0.18 -0.42 -0.14 0.01 0.14 -0.03 0.25 -0.07 -0.03 0.16 0.01 -0.14 -0.17 0.19 0.02 -0.04 -0.18 0.08 0.15 -0.33 0.25 0.04 -0.03 0.14 -0.00 -0.04 -0.01 -0.04 -0.01 -0.03 -0.03 0.03 0.00 -0.09 0.03 0.01 -0.04 0.07 -0.02 0.00 0.15 0.04 0.01 -0.01 -0.01 0.12 0.03 0.14 0.04 -0.09 -0.04 0.02 0.01 0.09 0.01 -0.01 -0.03 0.02 0.00 -0.03 0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.01 -0.01 0.00 0.02 0.01 0.01 0.00 -0.02 0.04 0.04 0.00 -0.01 -0.01 -0.01 -0.02 0.02 0.02 0.00 -0.01 0.01 -0.03 0.01 0.02 -0.07 0.01 -0.01 0.03 -0.00 -0.04 -0.02 0.02 0.01 -0.01 -0.01 -0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.03 0.06 0.01 -0.01 -0.02 0.00 -0.02 -0.00 -0.03 -0.01 -0.00 0.01 0.01 -0.01 0.00 0.00 0.01 -0.00 -0.04 0.04 -0.01 0.09 0.14 0.53 0.00 0.00 -0.02 -0.01 -0.03 -0.15 0.05 0.06 0.24 -0.01 -0.02 -0.08 -0.01 -0.00 0.00 0.05 0.08 0.37 -0.02 -0.03 -0.10 0.09 0.13 0.61 -0.01 0.03 0.00 0.02 0.01 0.14 -0.01 0.01 -0.04 -0.01 -0.01 -0.03 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.03 -0.04 -0.02 0.00 0.01 0.00 -0.04 -0.05 -0.03 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.01 0.03 0.01 -0.01 -0.02 -0.05 0.10 -0.10 -0.01 0.06 0.02 0.01 -0.01 0.10 0.05 -0.00 0.00 -0.01 0.01 -0.09 0.02 0.01 -0.05 0.01 0.02 -0.07 -0.05 -0.23 0.32 0.03 0.01 0.09 0.00 -0.01 0.06 -0.03 0.02 0.00 -0.04 -0.01 0.02 0.01 -0.03 -0.05 0.01 -0.25 0.53 0.11 -0.02 -0.16 0.07 -0.07 -0.07 0.02 -0.06 -0.02 0.01 0.01 -0.02 0.02 0.06 -0.01 -0.01 0.05 -0.03 -0.00 0.04 -0.06 0.04 0.01 0.00 -0.01 0.07 0.01 0.04 -0.22 0.29 0.03 -0.07 0.09 -0.02 0.02 -0.05 0.01 -0.07 0.10 -0.01 -0.03 0.02 -0.01 0.00 0.01 0.01 0.02 -0.07 0.03 0.19 0.06 0.07 -0.01 -0.05 0.04 0.12 0.06 0.14 -0.02 0.01 0.02 0.06 -0.02 -0.02 -0.02 0.02 -0.02 0.10 -0.03 -0.05 0.13 -0.18 -0.03 -0.06 0.11 0.05 0.06 -0.11 -0.01 -0.00 -0.00 -0.00 -0.02 0.04 0.00 -0.00 0.00 0.00 0.03 -0.04 -0.01 0.02 -0.02 -0.00 0.02 -0.03 -0.00 -0.09 0.15 0.02 -0.03 0.04 0.01 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.16 0.27 0.03 0.02 0.04 0.00 0.01 0.04 -0.02 -0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.03 -0.01 0.01 0.01 -0.01 -0.01 0.02 0.00 0.02 -0.00 0.04 -0.01 -0.04 0.05 0.04 -0.11 0.19 0.03 0.02 -0.05 0.02 -0.02 -0.01 -0.00 0.13 -0.04 -0.03 0.03 -0.03 0.00 0.03 0.04 0.01 -0.07 -0.03 -0.07 0.21 0.47 0.23 -0.05 -0.03 -0.06 0.23 0.41 0.15 0.05 0.02 0.00 -0.08 0.00 0.01 0.02 -0.02 0.02 -0.09 0.07 0.07 -0.31 -0.01 -0.10 0.17 -0.11 -0.04 0.12 -0.19 -0.03 -0.00 0.01 0.00 -0.02 0.04 0.01 -0.00 0.00 0.00 0.03 -0.06 -0.00 0.02 -0.03 -0.01 0.02 -0.04 -0.02 -0.10 0.18 0.01 -0.04 0.07 0.01 0.03 -0.05 0.01 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.21 0.38 0.05 0.01 0.01 -0.07 0.01 0.03 0.01 -0.01 -0.00 -0.02 -0.02 -0.02 0.00 -0.06 -0.01 0.01 0.01 0.01 0.01 0.01 0.02 -0.08 0.00 0.05 0.00 -0.05 0.01 -0.16 -0.17 0.27 0.04 0.05 -0.04 0.01 0.01 0.03 -0.01 0.03 -0.05 0.02 0.02 -0.00 0.00 -0.02 -0.03 -0.02 0.02 0.08 0.02 -0.32 -0.36 -0.22 0.03 0.07 0.01 -0.25 -0.28 -0.21 -0.02 -0.05 -0.03 -0.00 0.03 0.02 0.00 -0.01 0.01 -0.05 -0.01 0.01 0.03 0.19 0.07 0.01 -0.04 -0.01 0.02 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 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 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.03 0.00 0.04 0.05 0.22 -0.01 -0.01 -0.08 0.03 0.04 0.16 -0.01 -0.02 -0.06 -0.00 0.01 0.06 -0.02 -0.02 -0.10 0.07 0.09 0.37 -0.01 -0.01 -0.05 0.13 0.19 0.79 -0.02 0.02 0.00 -0.01 -0.03 -0.16 0.00 0.01 0.04 0.01 -0.01 0.04 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.02 0.00 -0.07 -0.08 -0.05 0.01 0.01 -0.00 -0.05 -0.06 -0.04 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.01 0.03 0.02 0.01 0.01 0.06 -0.14 0.42 0.09 0.11 -0.01 0.04 0.07 0.03 0.07 0.02 0.01 0.01 -0.08 0.01 0.04 -0.02 0.03 -0.01 -0.02 0.01 -0.06 -0.05 -0.02 -0.02 0.10 -0.02 -0.01 -0.14 0.16 -0.04 0.02 -0.00 -0.04 -0.04 0.04 -0.01 -0.03 -0.06 0.00 0.26 -0.20 0.00 -0.02 -0.18 0.05 -0.12 -0.00 0.02 -0.09 -0.04 0.01 -0.02 -0.06 0.04 0.03 -0.09 0.01 0.19 -0.13 0.00 0.14 -0.22 0.02 0.00 0.17 -0.04 -0.15 0.17 -0.02 0.09 -0.30 -0.05 0.01 -0.01 0.00 0.01 -0.02 0.00 0.12 -0.02 -0.01 0.03 -0.02 0.01 -0.01 -0.00 -0.02 -0.01 0.05 -0.00 -0.18 -0.15 -0.11 0.00 0.04 0.00 -0.11 -0.04 -0.08 0.01 -0.07 -0.04 -0.02 0.04 0.02 0.01 -0.02 0.01 -0.09 0.01 0.02 -0.09 0.21 0.03 0.14 -0.05 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.05 0.08 0.04 -0.03 -0.04 -0.02 0.13 0.18 0.10 -0.00 -0.00 0.00 0.04 0.05 0.03 -0.00 -0.00 -0.00 0.04 0.06 0.03 -0.01 -0.01 -0.01 -0.09 -0.13 -0.07 0.50 0.70 0.38 0.01 0.00 0.00 -0.28 0.10 -0.08 -0.09 -0.09 -0.08 -0.11 -0.03 -0.10 -0.07 -0.01 -0.03 0.07 0.04 -0.05 -0.04 -0.03 0.09 0.01 -0.01 0.11 0.03 0.01 0.09 -0.04 0.02 -0.01 0.14 0.10 -0.02 -0.01 0.00 0.04 0.06 -0.04 0.01 0.04 0.06 0.00 -0.23 -0.15 0.00 -0.01 -0.11 0.02 -0.03 -0.06 0.02 -0.08 0.02 0.01 0.04 0.04 -0.02 0.08 0.02 -0.02 -0.00 -0.01 0.00 -0.01 -0.03 0.01 0.01 -0.08 0.02 0.09 -0.09 -0.01 0.07 0.05 -0.02 -0.16 0.09 0.01 -0.07 -0.15 0.02 0.22 0.18 -0.05 0.03 -0.02 0.01 -0.03 0.00 -0.03 0.04 0.04 0.06 -0.20 -0.42 -0.21 -0.01 -0.01 0.04 -0.01 0.12 0.05 -0.03 -0.13 -0.10 -0.01 0.06 0.02 0.01 -0.03 0.02 -0.08 0.04 -0.01 -0.15 0.16 -0.05 0.29 0.12 0.01 -0.48 0.79 0.09 0.08 -0.15 -0.03 -0.04 0.06 0.00 -0.02 0.03 -0.00 0.03 -0.04 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 0.08 -0.14 -0.02 -0.05 0.07 0.01 0.04 -0.03 0.00 0.00 -0.00 -0.01 0.03 -0.02 0.01 -0.01 -0.01 -0.00 0.00 -0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.03 -0.00 0.01 -0.01 0.02 -0.00 -0.00 0.03 -0.01 0.00 0.01 -0.00 0.02 0.01 -0.01 -0.11 0.19 0.02 0.02 -0.01 -0.00 0.01 0.02 -0.00 -0.03 -0.02 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.03 0.06 0.03 0.00 0.00 -0.00 0.00 -0.03 -0.01 0.00 0.02 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.03 -0.03 0.01 -0.04 -0.01 0.01 -0.09 -0.28 -0.15 -0.13 -0.02 -0.08 -0.10 -0.07 -0.11 -0.07 -0.03 -0.04 0.04 0.07 -0.04 -0.05 -0.04 0.10 0.03 -0.04 0.10 -0.10 0.20 0.13 -0.01 0.02 -0.02 0.17 0.17 -0.04 -0.01 0.00 0.05 0.05 -0.03 0.01 0.04 0.07 0.00 -0.26 -0.14 0.02 -0.06 -0.24 0.06 -0.15 -0.07 0.04 -0.01 -0.05 0.02 -0.00 0.02 -0.01 -0.09 -0.09 0.04 0.15 -0.07 -0.01 0.15 -0.09 -0.00 0.01 0.17 -0.04 -0.01 0.17 -0.05 0.18 -0.16 -0.06 0.10 -0.05 -0.01 0.06 0.09 -0.01 -0.12 -0.11 0.03 -0.02 0.02 -0.01 0.02 -0.01 0.02 -0.03 -0.02 -0.06 0.13 0.28 0.12 0.02 0.02 -0.02 -0.05 -0.19 -0.07 0.00 0.06 0.06 0.00 -0.04 -0.00 -0.01 0.02 -0.02 0.05 -0.03 0.02 0.09 -0.13 0.04 -0.17 -0.04 0.00 -0.08 0.17 0.03 0.03 -0.03 -0.00 0.02 -0.02 0.00 0.02 -0.01 -0.00 -0.06 0.09 0.02 0.00 0.00 -0.01 0.06 -0.11 -0.02 -0.35 0.61 0.06 -0.04 0.07 0.01 0.02 -0.05 0.01 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 0.04 0.00 0.01 0.03 -0.01 0.02 0.01 -0.01 0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.00 -0.03 0.03 -0.00 -0.02 0.04 -0.00 0.00 -0.01 0.00 0.03 -0.01 -0.00 0.32 -0.56 -0.06 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -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 0.02 -0.00 -0.01 0.02 -0.00 0.00 -0.00 -0.00 0.02 -0.02 0.00 0.00 0.01 -0.00 -0.01 -0.02 -0.00 -0.03 0.02 -0.00 0.02 -0.03 0.01 0.06 0.11 -0.03 -0.29 -0.38 -0.30 -0.07 -0.10 -0.05 0.48 0.48 0.36 0.00 0.03 0.04 0.02 -0.01 0.02 -0.01 0.02 -0.03 0.00 -0.06 0.05 0.13 -0.03 0.14 -0.02 -0.02 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.02 -0.00 -0.02 -0.01 0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.03 -0.01 0.01 0.01 -0.00 -0.00 0.02 0.01 -0.00 0.00 0.03 -0.01 0.01 0.03 -0.00 0.00 -0.00 -0.00 0.03 -0.01 -0.01 0.03 0.04 -0.00 -0.10 -0.04 0.02 0.08 -0.06 0.01 -0.09 0.07 -0.02 0.03 -0.09 0.26 -0.17 -0.36 0.12 -0.04 -0.05 -0.07 0.02 0.63 -0.01 0.04 0.06 -0.02 -0.02 0.04 -0.06 0.03 -0.06 0.08 -0.01 0.11 -0.22 -0.10 0.34 -0.29 -0.11 -0.04 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 -0.09 -0.11 -0.52 0.01 0.02 0.09 -0.01 -0.01 -0.04 0.00 0.00 0.02 0.00 0.00 0.01 -0.02 -0.03 -0.14 0.13 0.18 0.78 0.01 0.01 0.04 -0.02 -0.03 -0.15 -0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.05 0.07 0.02 0.01 -0.02 0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.03 0.07 0.01 0.06 -0.11 -0.01 -0.05 0.07 0.00 0.22 -0.39 -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 -0.37 0.63 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 0.24 -0.38 -0.05 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.12 0.15 0.68 -0.02 -0.03 -0.12 0.00 0.01 0.02 0.00 0.01 0.02 0.00 -0.00 -0.00 -0.01 -0.01 -0.06 0.05 0.07 0.33 0.02 0.02 0.11 -0.10 -0.13 -0.57 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.11 -0.12 0.39 -0.10 -0.10 0.37 -0.02 -0.01 -0.02 -0.03 0.00 -0.02 0.33 0.19 -0.07 -0.02 0.00 0.05 -0.22 -0.10 -0.31 -0.25 -0.03 -0.33 0.05 0.03 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 0.05 -0.09 0.03 -0.00 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.31 0.25 -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 0.00 0.33 -0.12 0.06 0.02 0.07 0.02 0.06 -0.13 -0.07 -0.41 0.65 -0.02 -0.08 0.01 0.02 0.01 -0.01 0.05 0.01 0.00 -0.04 0.07 0.07 -0.10 0.01 0.01 0.01 -0.02 -0.01 0.00 0.05 -0.05 -0.03 0.19 -0.18 0.03 -0.02 -0.14 0.01 0.14 0.13 0.13 0.01 0.01 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.01 0.01 0.06 -0.25 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.41 -0.24 -0.24 -0.04 -0.01 -0.07 0.06 -0.01 0.16 -0.11 0.01 0.29 0.11 0.07 0.00 0.00 0.02 -0.15 -0.04 -0.03 0.07 -0.33 -0.24 0.37 -0.01 -0.00 -0.01 0.01 0.00 -0.00 0.06 -0.00 -0.14 -0.01 0.01 -0.02 0.00 -0.01 -0.02 -0.27 -0.11 -0.28 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.17 0.03 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 0.00 -0.02 -0.04 -0.00 -0.01 -0.00 0.01 0.01 0.00 0.01 0.02 0.02 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.00 0.04 -0.01 -0.02 0.00 -0.02 -0.01 -0.02 0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.03 -0.01 -0.01 0.32 -0.36 0.03 0.12 -0.04 -0.01 0.12 -0.08 -0.00 0.08 -0.01 -0.01 -0.08 -0.14 0.05 -0.19 0.03 0.03 -0.40 -0.32 0.14 0.04 0.23 -0.06 0.42 0.24 -0.13 -0.00 0.01 -0.04 -0.01 -0.04 0.01 -0.06 -0.04 0.01 0.03 0.10 -0.02 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.01 -0.02 0.02 0.01 -0.02 0.03 0.00 0.00 0.00 0.01 -0.04 0.01 -0.05 0.02 -0.01 0.00 -0.01 0.02 -0.00 0.01 -0.01 0.02 -0.00 -0.02 -0.00 0.02 -0.04 0.00 0.17 -0.00 -0.53 -0.32 -0.17 -0.11 -0.06 0.03 0.07 0.03 0.08 0.25 0.20 -0.05 0.03 0.02 -0.06 -0.04 -0.02 0.01 0.07 0.04 0.05 0.25 0.16 -0.12 -0.02 -0.00 -0.03 0.02 -0.00 0.01 -0.03 -0.01 0.02 -0.05 0.01 -0.01 -0.07 -0.11 0.00 -0.35 -0.18 -0.12 -0.06 0.05 0.00 -0.03 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.02 -0.00 -0.00 0.05 0.05 -0.02 0.00 -0.02 0.00 -0.00 -0.02 0.00 -0.03 0.03 -0.37 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 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 0.04 -0.06 0.00 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.02 0.00 0.00 -0.05 -0.04 0.02 0.01 0.01 -0.00 0.10 0.01 -0.02 -0.00 0.00 -0.01 -0.01 0.02 -0.00 0.02 0.01 -0.00 -0.05 -0.01 0.01 0.05 -0.04 0.00 -0.08 0.06 -0.01 0.03 0.01 -0.06 0.59 -0.19 -0.38 -0.05 0.00 0.05 -0.14 0.11 -0.01 0.05 0.01 -0.06 -0.01 0.06 -0.12 0.01 -0.04 0.06 -0.07 0.01 0.08 0.28 -0.38 0.34 -0.03 -0.04 0.02 0.14 0.07 0.04 0.01 0.01 -0.02 -0.00 -0.00 -0.00 0.05 0.04 -0.04 0.01 0.00 0.04 0.03 0.02 -0.04 -0.04 -0.02 -0.01 -0.16 -0.11 0.10 -0.05 -0.03 0.02 -0.00 -0.02 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.13 0.07 -0.01 -0.44 0.50 -0.03 -0.15 -0.01 0.02 0.17 -0.02 -0.02 0.07 0.04 -0.02 -0.12 -0.03 0.03 0.10 0.01 -0.02 0.23 0.24 -0.09 0.03 -0.00 -0.00 0.35 -0.01 -0.06 0.05 0.00 0.24 -0.01 -0.02 0.01 -0.06 -0.04 0.01 0.03 0.07 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 0.12 -0.05 -0.05 -0.01 0.00 0.01 -0.03 -0.00 0.00 -0.02 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 -0.03 0.02 0.01 0.10 -0.00 -0.00 0.00 -0.08 -0.01 0.01 -0.07 -0.02 -0.01 -0.01 0.11 0.08 -0.13 0.06 0.02 0.09 0.04 0.03 -0.07 -0.08 -0.05 0.02 -0.47 -0.33 0.40 -0.01 -0.00 0.02 0.02 0.02 -0.01 -0.03 -0.00 0.05 -0.01 -0.01 0.01 -0.02 -0.03 0.01 0.13 0.08 -0.04 0.16 -0.21 0.01 0.05 -0.01 -0.01 -0.06 0.01 0.01 -0.02 -0.00 0.00 0.04 0.01 -0.01 -0.03 -0.01 0.01 -0.07 -0.09 0.03 -0.01 0.00 0.00 -0.13 0.01 0.02 0.14 0.02 0.52 0.00 0.01 -0.00 0.02 0.01 -0.00 -0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.03 0.02 0.01 0.00 -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 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.03 -0.00 0.02 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.11 0.13 -0.01 -0.04 0.01 0.00 -0.05 0.08 -0.01 0.02 -0.04 0.01 0.01 -0.04 0.01 -0.05 0.00 0.01 -0.11 -0.10 0.04 0.07 -0.03 -0.01 0.77 -0.04 -0.12 0.00 0.00 0.00 -0.04 0.09 -0.01 0.04 0.02 -0.01 -0.02 -0.07 0.01 0.02 -0.01 -0.00 -0.03 0.02 -0.00 -0.05 0.04 -0.01 -0.35 0.15 0.15 0.05 -0.03 -0.01 0.18 -0.17 0.09 0.04 -0.04 0.02 -0.01 0.02 -0.02 0.01 -0.01 0.01 -0.02 0.02 -0.01 0.05 -0.06 0.04 0.05 -0.21 -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 -0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.00 -0.02 0.01 0.00 -0.03 0.04 -0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 -0.02 0.00 0.00 -0.05 -0.05 0.02 0.03 -0.01 -0.00 0.32 -0.02 -0.05 0.00 0.00 0.00 -0.02 0.04 -0.00 0.03 0.02 -0.00 -0.02 -0.04 0.02 -0.05 0.03 0.00 0.09 -0.07 0.01 0.04 -0.03 -0.00 0.37 -0.15 -0.19 -0.07 0.04 0.02 -0.35 0.34 -0.18 0.04 -0.00 -0.03 0.05 -0.05 0.03 -0.02 0.02 -0.02 -0.01 -0.02 0.05 -0.39 0.40 -0.22 0.02 -0.13 0.01 0.38 0.20 0.18 0.01 0.01 0.01 -0.01 -0.00 0.00 0.04 0.02 0.05 0.01 -0.00 0.04 -0.03 -0.01 -0.06 -0.01 0.00 -0.03 0.30 0.21 -0.34 -0.09 -0.06 0.02 0.05 0.02 -0.01 0.00 -0.00 -0.02 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 -0.38 -0.19 -0.21 0.07 -0.17 0.02 -0.01 -0.02 0.01 -0.01 0.02 -0.00 0.01 0.04 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 0.01 0.09 -0.01 0.47 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.02 0.02 -0.01 -0.02 0.01 0.00 0.22 0.11 0.13 -0.04 -0.02 0.01 0.00 -0.00 0.02 0.05 0.03 0.08 -0.02 -0.00 -0.06 0.07 0.04 -0.00 -0.03 -0.02 0.02 -0.08 -0.06 0.05 -0.15 -0.09 0.01 0.07 0.02 -0.00 0.00 -0.00 -0.03 -0.01 0.01 -0.01 -0.01 -0.02 -0.00 0.57 0.30 0.21 0.13 -0.33 0.05 -0.02 -0.04 0.01 0.00 0.05 -0.01 0.03 0.07 -0.02 -0.00 -0.01 0.00 0.01 -0.01 -0.00 0.03 0.02 -0.01 -0.01 0.00 0.00 -0.09 0.00 0.02 -0.09 0.00 -0.47 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.07 0.03 0.03 0.00 -0.01 0.01 0.02 -0.02 0.02 0.04 -0.02 -0.01 0.01 0.00 -0.02 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.07 0.06 -0.03 -0.04 0.02 0.00 0.15 0.07 0.08 -0.01 -0.01 0.00 -0.01 -0.00 0.01 0.03 0.01 0.04 -0.00 0.00 -0.01 0.02 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.03 -0.07 -0.04 0.01 0.05 0.06 -0.02 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.13 0.07 0.04 -0.09 0.23 -0.03 0.01 0.05 -0.01 -0.09 -0.00 0.02 -0.04 -0.05 0.02 0.03 0.03 -0.01 -0.02 -0.03 0.01 -0.10 -0.18 0.06 0.03 -0.02 0.00 0.25 -0.03 -0.04 -0.01 0.00 -0.09 0.04 -0.04 0.00 -0.00 0.00 -0.00 0.09 -0.04 -0.01 0.03 -0.02 -0.00 -0.08 0.06 -0.01 0.02 -0.03 0.03 0.31 -0.14 -0.14 0.02 0.05 -0.10 -0.20 0.29 -0.27 -0.14 0.05 0.08 -0.06 -0.05 0.18 -0.01 0.03 -0.05 0.06 -0.02 -0.05 0.36 -0.34 0.15 0.08 -0.02 -0.03 -0.12 -0.03 -0.06 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 -0.01 -0.02 -0.01 -0.01 0.00 0.00 -0.00 0.01 0.01 0.00 0.01 -0.01 0.01 0.03 0.07 0.05 -0.01 -0.08 -0.16 0.04 -0.00 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.07 -0.04 -0.01 0.14 -0.47 0.07 -0.09 -0.02 0.02 -0.09 0.14 -0.01 0.02 0.31 -0.07 0.02 0.00 -0.00 0.04 -0.11 0.02 -0.06 -0.31 0.08 0.03 -0.02 -0.00 0.40 -0.04 -0.06 -0.00 -0.01 0.06 0.09 -0.11 0.01 -0.03 -0.01 0.00 0.02 0.03 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.03 -0.11 0.15 -0.12 0.00 -0.01 0.05 -0.01 -0.00 0.02 0.00 0.00 -0.01 -0.00 0.01 -0.01 0.09 -0.09 0.05 -0.17 0.36 -0.00 0.09 0.05 0.05 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.02 0.01 0.03 0.00 0.00 -0.01 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.04 -0.01 0.00 0.05 0.03 -0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.05 0.03 0.02 -0.20 0.50 -0.08 0.03 0.06 -0.02 -0.10 -0.08 0.03 -0.08 -0.01 0.02 0.04 0.06 -0.02 0.00 -0.07 0.02 -0.20 -0.45 0.13 0.04 0.00 -0.01 0.23 -0.00 -0.04 -0.00 0.00 -0.03 0.07 -0.13 0.01 -0.01 0.00 0.00 -0.02 0.06 -0.00 -0.03 0.02 0.00 0.07 -0.05 0.01 0.02 -0.02 -0.00 -0.08 0.02 0.07 -0.04 -0.00 0.05 0.11 -0.16 0.17 0.01 0.03 -0.03 0.01 0.05 -0.12 0.01 -0.03 0.04 -0.01 0.01 0.00 -0.08 0.08 -0.05 -0.18 0.36 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -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 -0.01 0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.03 0.01 0.00 -0.01 0.00 -0.00 0.02 -0.00 0.03 0.09 -0.02 -0.01 -0.00 0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 0.03 0.01 0.16 -0.05 -0.10 0.04 -0.03 -0.00 -0.37 0.12 0.25 -0.02 -0.01 0.05 -0.43 0.44 -0.25 0.02 -0.03 0.03 -0.09 0.07 -0.02 0.01 -0.02 0.02 -0.00 0.01 -0.02 0.32 -0.35 0.21 -0.01 0.03 0.01 -0.35 -0.19 -0.16 0.01 0.01 -0.00 0.09 0.04 0.04 -0.07 -0.04 -0.09 0.01 -0.00 0.03 -0.02 -0.00 -0.06 -0.02 -0.01 -0.01 0.16 0.12 -0.21 -0.06 -0.05 0.09 0.03 0.04 -0.02 -0.00 0.00 0.02 0.01 -0.00 0.01 0.01 0.01 0.00 0.16 0.09 0.01 -0.06 0.15 -0.02 0.03 -0.03 0.00 0.02 0.03 -0.01 -0.06 -0.05 0.02 0.03 -0.05 0.00 0.02 0.05 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.01 0.04 0.00 -0.01 0.01 0.00 0.03 0.02 -0.03 0.00 -0.03 -0.02 0.00 -0.05 0.06 -0.01 0.03 -0.02 -0.00 -0.09 0.02 0.07 0.01 0.03 -0.07 -0.11 0.09 -0.01 0.04 0.01 -0.07 -0.18 0.26 -0.25 0.11 -0.14 0.14 0.09 -0.05 -0.01 -0.00 0.01 -0.02 -0.06 0.04 0.00 -0.07 0.05 0.01 -0.28 0.48 0.00 0.46 0.25 0.22 -0.02 -0.01 -0.00 -0.12 -0.06 -0.04 0.10 0.05 0.11 -0.00 0.00 -0.03 0.02 -0.00 0.08 0.04 0.02 0.01 -0.23 -0.17 0.29 0.07 0.06 -0.12 -0.02 -0.02 0.02 0.00 -0.00 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.00 -0.23 -0.13 -0.02 -0.08 0.20 -0.03 0.02 0.01 -0.01 0.02 -0.08 0.01 0.00 -0.00 0.00 -0.02 0.02 -0.00 -0.01 -0.01 0.00 -0.04 -0.08 0.02 0.02 0.02 -0.01 -0.12 0.03 0.01 -0.02 0.00 -0.08 -0.03 0.04 -0.00 -0.00 -0.01 0.00 -0.06 0.04 -0.00 0.02 -0.01 -0.00 -0.06 0.03 0.03 0.00 0.03 -0.06 -0.12 0.08 0.01 0.04 -0.00 -0.04 -0.19 0.25 -0.22 0.09 -0.12 0.10 0.06 -0.04 0.01 -0.00 0.01 -0.02 -0.04 0.03 0.01 -0.04 0.02 0.02 -0.12 0.17 0.01 -0.26 -0.13 -0.12 0.02 0.01 0.00 0.06 0.03 0.03 -0.05 -0.02 -0.06 -0.00 -0.00 0.01 0.00 0.01 -0.04 -0.03 -0.02 0.01 0.16 0.12 -0.19 -0.04 -0.04 0.06 0.02 -0.04 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 0.01 0.01 0.00 0.14 0.08 0.01 -0.03 0.05 -0.00 -0.04 0.08 -0.01 0.01 -0.23 0.05 0.15 0.09 -0.04 -0.13 0.22 -0.03 -0.05 -0.20 0.05 -0.18 -0.44 0.13 0.15 0.04 -0.03 -0.34 0.05 0.05 0.01 -0.00 0.06 -0.10 0.13 -0.01 0.05 0.01 -0.00 -0.04 -0.01 0.01 0.01 -0.01 0.00 -0.02 0.03 -0.03 -0.02 0.02 -0.01 -0.09 0.05 0.02 0.04 -0.03 0.01 -0.13 0.16 -0.12 0.06 -0.05 -0.00 -0.00 -0.02 0.04 -0.00 0.01 -0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.03 0.08 -0.24 0.01 0.20 0.09 0.09 0.03 0.02 0.02 -0.00 -0.02 0.14 -0.05 -0.02 -0.11 0.01 0.01 0.00 0.04 0.02 -0.01 -0.00 -0.00 0.02 -0.09 -0.08 0.11 -0.04 -0.02 -0.09 -0.00 0.04 -0.00 -0.00 0.00 0.02 0.01 -0.00 0.01 0.01 0.01 0.01 -0.28 -0.15 -0.16 0.17 -0.32 0.04 -0.07 0.11 -0.01 -0.10 -0.00 0.02 0.17 -0.11 -0.00 -0.04 0.04 -0.00 -0.08 -0.03 0.02 0.20 0.52 -0.15 0.06 -0.04 -0.00 0.04 -0.04 0.01 -0.04 0.01 -0.30 0.05 -0.07 0.00 -0.01 -0.00 0.00 0.01 0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.03 0.05 0.04 -0.01 -0.02 0.01 -0.00 -0.00 -0.03 0.03 -0.02 0.04 -0.05 0.03 -0.02 -0.01 0.05 0.03 0.01 -0.05 0.00 -0.01 0.01 -0.02 0.03 -0.02 0.00 0.01 -0.01 -0.10 0.23 -0.01 0.26 0.14 0.12 0.04 0.02 0.01 0.00 -0.03 0.21 -0.08 -0.03 -0.16 0.02 0.01 0.01 0.07 0.04 -0.03 -0.01 -0.01 0.02 -0.10 -0.06 0.11 -0.07 -0.01 -0.10 0.02 -0.02 0.01 -0.01 0.00 0.02 0.01 -0.01 0.01 0.01 0.02 0.01 -0.37 -0.19 -0.22 -0.11 0.19 -0.02 0.04 -0.08 0.01 0.06 0.01 -0.01 -0.11 0.08 0.00 0.02 -0.02 0.00 0.06 0.02 -0.01 -0.15 -0.40 0.12 -0.05 0.02 0.00 -0.02 0.02 -0.00 -0.07 0.02 -0.47 -0.03 0.04 -0.00 0.01 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.04 -0.03 0.01 0.02 0.00 -0.00 -0.00 0.03 -0.03 0.02 -0.02 0.03 -0.01 0.02 0.01 -0.05 -0.03 -0.00 0.04 -0.00 0.00 -0.01 0.02 -0.02 0.02 -0.01 0.00 0.00 0.05 -0.12 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 -0.01 -0.01 0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 0.02 0.01 0.00 -0.02 -0.01 0.01 0.02 0.02 -0.03 -0.01 0.00 -0.01 -0.00 -0.03 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.05 0.06 -0.00 0.02 -0.06 0.01 0.08 -0.01 -0.01 -0.05 0.08 -0.01 -0.01 0.01 -0.00 0.04 -0.00 -0.01 -0.13 -0.32 0.09 -0.01 0.02 -0.00 -0.10 0.02 0.01 0.00 -0.00 0.01 -0.08 0.13 -0.00 0.02 0.00 -0.00 0.09 -0.09 -0.00 -0.03 0.02 0.00 0.03 -0.13 0.21 0.21 -0.09 -0.08 -0.07 -0.00 0.08 -0.17 0.18 -0.09 0.12 -0.19 0.13 -0.18 -0.03 0.22 0.10 0.01 -0.16 0.02 -0.02 0.03 -0.10 0.15 -0.14 0.20 -0.15 0.05 0.29 -0.44 -0.02 0.41 0.21 0.18 -0.18 -0.10 -0.09 0.11 0.07 -0.05 -0.04 -0.02 -0.02 0.06 0.00 0.23 -0.14 -0.07 -0.08 0.15 0.11 -0.14 -0.24 -0.18 0.25 0.02 -0.01 0.15 -0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.08 -0.04 -0.05 0.01 -0.03 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.01 0.02 -0.00 0.00 -0.01 0.00 -0.02 -0.05 0.02 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.09 0.02 -0.58 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.01 -0.01 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 0.00 0.02 -0.03 -0.00 0.06 0.04 -0.00 -0.01 -0.00 -0.03 -0.01 -0.01 0.03 -0.00 0.00 -0.01 0.02 0.01 0.02 0.00 0.01 -0.03 -0.03 -0.02 0.02 0.11 0.08 -0.12 0.02 0.00 0.03 -0.02 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.01 -0.23 0.51 -0.07 0.07 -0.04 -0.00 -0.17 -0.13 0.06 0.04 0.19 -0.05 0.10 -0.17 0.02 -0.09 0.02 0.01 0.20 0.59 -0.17 0.05 0.08 -0.03 -0.18 0.10 0.01 -0.00 0.01 -0.10 -0.03 0.02 -0.00 0.05 0.01 -0.01 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.03 -0.01 -0.02 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.02 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.03 0.02 -0.03 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.00 0.02 -0.01 -0.00 0.01 0.02 -0.00 -0.02 -0.01 0.00 -0.01 0.01 -0.00 0.02 -0.01 -0.00 -0.00 -0.02 0.00 0.06 0.10 -0.03 -0.02 0.00 0.00 0.09 0.00 -0.02 -0.00 0.00 -0.03 0.02 -0.06 0.00 0.01 0.01 -0.00 -0.04 0.04 0.02 0.02 -0.02 0.02 -0.06 0.13 -0.17 0.19 -0.12 -0.02 -0.53 0.13 0.42 -0.12 0.04 0.07 -0.02 -0.09 0.18 0.00 0.07 -0.14 0.21 -0.19 0.10 -0.02 0.03 -0.04 -0.16 0.07 0.08 0.03 -0.16 0.26 0.11 -0.23 0.03 -0.13 -0.09 0.12 -0.02 -0.03 0.14 0.20 0.12 -0.07 -0.05 -0.03 -0.00 -0.08 -0.04 -0.06 -0.01 -0.02 0.09 0.11 0.07 -0.04 -0.32 -0.25 0.41 -0.15 -0.07 -0.16 0.02 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.13 -0.08 0.06 -0.13 0.18 -0.02 -0.00 -0.05 0.01 -0.06 0.02 0.00 0.05 0.03 -0.01 -0.00 -0.04 0.01 -0.02 0.05 -0.01 -0.09 -0.07 0.03 0.07 0.00 -0.01 -0.27 0.01 0.04 0.01 -0.06 0.51 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.02 -0.00 0.02 -0.01 0.01 0.00 0.02 -0.02 0.02 -0.00 0.01 -0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.01 0.02 -0.04 0.07 -0.00 0.03 0.02 -0.03 0.01 0.01 -0.04 -0.06 -0.03 0.02 0.01 0.01 0.00 0.02 0.01 0.02 -0.00 0.00 -0.03 -0.03 -0.02 0.01 0.09 0.07 -0.11 0.05 0.02 0.04 -0.03 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.05 0.03 -0.01 -0.21 0.16 -0.00 -0.06 -0.08 0.03 -0.06 0.12 -0.02 0.11 -0.06 -0.01 -0.05 -0.05 0.02 -0.01 0.15 -0.03 -0.34 -0.44 0.16 0.18 -0.05 -0.02 -0.62 -0.04 0.11 -0.00 0.02 -0.13 0.05 -0.02 -0.00 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.01 -0.01 0.01 -0.01 -0.00 0.02 -0.01 0.01 0.00 0.02 -0.03 0.03 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.01 -0.02 0.02 -0.06 0.10 -0.01 -0.35 -0.18 -0.18 0.09 0.05 0.02 -0.05 -0.01 -0.15 0.02 0.01 0.05 -0.06 -0.05 0.10 0.18 0.10 0.06 -0.04 -0.01 -0.11 -0.20 -0.13 0.02 -0.06 -0.05 0.12 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.53 -0.28 -0.25 -0.02 0.02 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.04 -0.01 0.01 0.01 -0.00 -0.02 0.01 0.00 -0.17 -0.05 -0.40 -0.01 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 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.05 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.02 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 -0.00 -0.06 0.04 0.01 -0.02 0.01 0.00 0.15 -0.09 -0.03 -0.11 0.00 0.12 0.39 -0.19 -0.15 -0.08 0.11 -0.10 0.38 -0.40 0.21 0.18 -0.10 -0.04 -0.03 -0.05 0.15 0.00 0.01 -0.03 -0.11 0.13 -0.09 0.30 -0.32 0.19 -0.07 0.07 0.02 0.02 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.02 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.02 -0.01 -0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.02 0.02 0.02 -0.02 0.00 0.00 0.00 -0.00 0.04 -0.02 -0.00 -0.02 -0.01 0.00 0.00 0.01 -0.00 -0.01 -0.02 0.01 0.03 0.05 -0.02 -0.00 0.01 -0.00 0.03 0.01 -0.01 0.02 0.01 0.02 -0.02 0.16 -0.01 -0.03 -0.04 0.01 0.08 -0.18 0.02 -0.00 -0.00 0.00 0.02 0.03 -0.08 -0.00 -0.02 0.04 0.01 -0.03 0.04 -0.03 0.02 -0.01 0.07 -0.07 0.07 -0.02 0.05 -0.01 0.03 -0.02 -0.01 -0.00 0.00 0.00 -0.02 -0.01 0.04 -0.02 -0.00 0.04 -0.49 0.80 -0.07 0.02 0.00 0.03 -0.03 -0.02 0.01 0.04 0.02 -0.03 -0.01 -0.00 0.00 -0.01 -0.01 0.03 0.03 0.02 -0.01 -0.03 -0.02 0.03 0.03 0.02 -0.04 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.04 0.27 -0.27 0.02 -0.01 0.23 -0.05 -0.08 -0.23 0.06 0.14 0.06 -0.04 -0.06 -0.12 0.04 0.19 0.28 -0.10 -0.20 -0.53 0.15 -0.17 -0.15 0.06 0.24 -0.19 0.00 -0.03 -0.01 -0.03 -0.13 -0.03 0.02 0.08 0.04 -0.01 0.02 -0.02 -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 0.01 -0.01 0.01 -0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.02 0.01 -0.00 -0.10 0.18 -0.00 0.04 0.03 0.01 -0.02 -0.01 -0.02 0.01 0.00 0.03 -0.00 -0.00 -0.01 -0.01 -0.00 -0.05 0.02 0.01 0.02 0.01 0.01 -0.02 -0.03 -0.02 0.01 -0.01 0.01 0.03 0.03 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 0.13 -0.49 0.09 -0.28 0.28 -0.02 0.23 -0.10 -0.02 -0.34 0.07 0.04 0.17 -0.16 0.01 -0.13 0.05 0.01 -0.11 0.10 -0.00 0.35 -0.09 -0.04 -0.33 -0.09 0.08 0.01 -0.00 0.08 -0.10 -0.06 0.02 0.04 0.03 -0.01 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 -0.02 -0.01 -0.00 0.02 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.02 -0.01 -0.00 -0.01 0.05 0.00 0.20 0.09 0.25 -0.20 -0.12 0.04 0.22 0.16 -0.20 -0.03 -0.02 0.02 -0.06 -0.06 0.20 0.17 0.11 -0.08 -0.24 -0.17 0.25 0.31 0.23 -0.30 0.12 0.11 -0.21 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.08 -0.02 -0.21 -0.00 -0.02 0.00 -0.01 0.00 0.00 0.03 0.02 -0.01 -0.05 -0.04 0.02 0.01 0.01 -0.01 -0.03 -0.03 0.01 0.01 0.06 -0.02 0.03 0.01 -0.01 -0.03 0.01 0.00 -0.16 -0.06 -0.22 0.09 0.06 -0.02 -0.06 -0.04 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.02 -0.00 -0.02 -0.03 0.01 0.02 0.03 -0.01 -0.02 0.01 -0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.00 0.01 0.03 -0.01 -0.02 -0.00 -0.00 0.00 -0.02 0.01 0.00 0.00 -0.01 0.02 0.02 -0.05 -0.01 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -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 0.04 -0.02 -0.00 0.01 0.03 -0.01 -0.03 -0.04 0.01 0.02 0.01 -0.00 -0.01 -0.01 0.00 0.02 0.03 -0.01 -0.01 -0.04 0.01 -0.02 -0.01 0.01 0.04 -0.02 -0.00 0.00 0.00 0.00 0.10 0.09 -0.02 -0.06 -0.04 0.01 0.01 -0.07 0.02 0.00 0.01 -0.01 -0.02 -0.18 0.34 0.01 0.09 -0.17 -0.10 0.15 -0.13 0.13 -0.21 0.20 -0.28 0.26 -0.08 0.00 0.18 -0.29 0.01 -0.10 0.17 0.00 0.00 -0.01 -0.13 0.22 -0.23 0.29 -0.22 0.04 -0.16 0.20 -0.02 -0.33 -0.18 -0.07 0.22 0.11 0.17 -0.12 -0.04 -0.18 0.02 0.01 0.03 0.11 0.03 0.30 -0.19 -0.09 -0.17 0.05 0.01 0.13 0.13 0.07 0.08 -0.11 -0.03 -0.26 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.26 0.15 0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.00 0.03 0.01 -0.01 -0.02 0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.03 -0.01 0.02 0.00 -0.01 -0.03 0.01 0.00 -0.02 0.04 -0.44 -0.10 -0.05 0.02 0.06 0.03 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.05 0.00 0.06 0.08 -0.03 -0.05 -0.08 0.03 0.05 -0.05 0.03 0.01 0.02 -0.05 0.06 0.06 -0.01 -0.05 -0.09 0.03 0.06 0.00 0.00 -0.00 0.06 -0.03 -0.01 0.00 0.03 -0.06 -0.09 0.17 0.00 -0.16 -0.08 -0.06 0.11 0.06 0.06 -0.07 -0.04 -0.04 0.01 0.01 0.01 0.05 0.02 0.09 -0.09 -0.05 -0.05 0.06 0.03 0.01 -0.00 -0.01 0.08 -0.07 -0.03 -0.07 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.11 0.06 0.03 0.05 -0.06 0.01 -0.02 0.06 -0.01 -0.02 -0.05 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 0.01 0.03 -0.01 -0.02 -0.03 0.01 0.01 -0.02 0.00 0.01 -0.03 0.01 0.01 0.02 -0.13 0.13 0.04 -0.02 -0.07 -0.04 0.01 -0.00 0.03 -0.01 -0.01 0.00 0.01 0.15 -0.02 -0.15 -0.25 0.10 0.14 0.25 -0.09 -0.15 0.18 -0.12 -0.01 -0.07 0.16 -0.20 -0.20 0.05 0.14 0.28 -0.10 -0.17 -0.01 0.00 0.01 -0.17 0.10 0.03 0.00 -0.10 0.18 0.23 -0.38 -0.00 -0.07 -0.04 -0.04 0.05 0.03 0.02 -0.04 -0.02 0.00 0.00 0.00 -0.00 0.02 0.01 0.01 -0.04 -0.02 -0.01 0.04 0.03 -0.02 -0.03 -0.03 0.06 -0.05 -0.03 -0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.02 0.13 -0.12 0.00 -0.03 0.13 -0.02 -0.05 -0.14 0.04 -0.03 0.06 -0.01 0.03 -0.07 0.01 0.02 0.07 -0.02 -0.04 -0.07 0.02 0.01 -0.05 0.01 0.06 -0.06 0.00 0.01 0.01 -0.02 0.44 0.29 -0.09 -0.26 -0.16 0.05 -0.10 0.01 0.02 -0.00 0.00 -0.00 -0.05 0.03 0.00 0.10 -0.05 -0.03 -0.07 0.01 0.08 -0.11 0.10 -0.04 0.10 -0.13 0.11 0.12 -0.08 -0.00 -0.13 0.07 0.03 0.01 -0.01 0.00 0.09 -0.08 0.03 -0.05 0.08 -0.08 0.21 -0.52 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.02 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.08 0.04 0.00 0.85 -0.46 -0.04 0.00 -0.02 0.00 -0.01 0.22 -0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.02 0.01 0.02 0.02 -0.06 0.02 0.01 0.03 -0.26 -0.11 -0.33 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.20 -0.22 0.74 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.35 0.22 -0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 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 -0.07 0.19 -0.25 0.05 0.00 -0.07 -0.56 -0.01 0.76 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.03 0.01 0.00 0.00 -0.00 -0.04 -0.02 -0.05 0.43 0.18 0.56 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.57 0.35 -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 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.65 0.34 -0.18 -0.05 -0.03 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 0.00 0.16 -0.08 -0.01 0.00 0.05 -0.01 0.01 -0.61 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 -0.02 -0.02 0.06 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.05 0.03 -0.01 0.01 0.01 -0.05 -0.03 -0.01 -0.03 0.31 0.13 0.39 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.15 -0.16 0.55 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.51 -0.31 0.09 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.27 -0.27 0.92 0.02 0.02 -0.08 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 -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 -0.01 0.00 0.03 0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.05 -0.06 0.22 -0.56 0.72 0.02 -0.00 -0.02 -0.20 -0.00 0.26 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.02 -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 0.57 0.29 -0.16 -0.05 -0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.12 0.06 0.01 0.00 -0.07 0.01 -0.01 0.72 -0.16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.02 -0.00 -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 0.05 0.00 -0.07 -0.59 -0.02 0.80 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 -0.03 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.84 0.47 -0.27 1 6 6 6 6 6 6 1 6 8 9 9 9 1 1 6 6 6 7 6 1 6 1 1 6 8 7 9 6 6 1 6 1 6 6 9 6 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 6 6 6 6 6 6 1 6 8 9 9 9 1 1 6 6 6 7 6 1 6 1 1 6 8 7 9 6 6 1 6 1 6 6 9 6 1 1 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 15.99491 18.99840 18.99840 18.99840 1.00783 1.00783 12.00000 12.00000 12.00000 14.00307 12.00000 1.00783 12.00000 1.00783 1.00783 12.00000 15.99491 14.00307 18.99840 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 12.00000 18.99840 12.00000 1.00783 1.00783 394.07407 0.99996 -0.00577 -0.00638 0.00562 0.99973 -0.02273 0.00651 0.02269 0.99972 asymmetric 1 0.01163 0.00410 0.00348 0.24236 0.08544 0.07247 702458.2 19.39 23.13 34.79 36.76 51.14 61.01 90.76 124.49 158.55 180.21 198.50 243.82 269.10 301.88 342.42 351.60 360.97 445.11 464.53 474.14 491.61 516.75 534.40 558.63 629.23 648.09 654.33 669.94 685.55 726.97 739.39 753.67 770.88 807.92 823.57 838.41 861.96 884.84 890.49 941.49 956.01 1012.74 1018.11 1040.28 1059.54 1065.47 1081.47 1130.47 1164.91 1178.15 1186.98 1199.64 1232.42 1248.67 1312.32 1324.24 1342.94 1354.48 1390.39 1402.66 1422.05 1449.96 1454.28 1464.00 1511.14 1539.31 1562.75 1575.06 1596.81 1605.79 1616.35 1653.13 1657.19 1704.84 1726.25 1752.34 1785.41 1799.54 1830.06 1862.35 1868.02 1879.28 1890.44 1900.49 1931.05 1940.10 2068.25 2077.23 2112.39 2128.48 2181.45 2199.62 2224.59 2308.12 2335.85 2348.26 2356.09 2371.37 2376.60 2404.95 4563.29 4584.84 4590.75 4602.37 4603.85 4613.04 4618.80 4618.98 4620.83 4627.23 5095.11 0.267552 0.290478 0.291422 0.210405 -1490.036676 -1490.013750 -1490.012806 -1490.093822 182.277 87.753 170.513 0.000 0.000 0.000 0.889 2.981 43.806 0.889 2.981 36.614 180.500 81.791 90.093 1 0.593 1.987 7.418 2 0.593 1.986 7.068 3 0.593 1.985 6.258 4 0.593 1.985 6.148 5 0.594 1.982 5.493 6 0.595 1.980 5.143 7 0.597 1.972 4.358 8 0.601 1.959 3.737 9 0.606 1.941 3.265 10 0.610 1.928 3.018 11 0.614 1.915 2.832 12 0.625 1.880 2.441 13 0.632 1.858 2.257 14 0.642 1.826 2.045 15 0.656 1.782 1.818 16 0.660 1.772 1.771 17 0.663 1.761 1.724 18 0.699 1.656 1.366 19 0.708 1.630 1.296 20 0.712 1.616 1.262 21 0.721 1.592 1.204 22 0.734 1.556 1.126 23 0.743 1.531 1.074 24 0.756 1.495 1.007 25 0.798 1.389 0.835 26 0.809 1.360 0.794 27 0.813 1.350 0.781 28 0.823 1.326 0.750 29 0.833 1.302 0.720 30 0.861 1.238 0.645 31 0.869 1.219 0.624 32 0.879 1.197 0.601 33 0.891 1.171 0.574 34 0.917 1.115 0.521 35 0.929 1.091 0.500 36 0.940 1.069 0.480 37 0.957 1.034 0.451 38 0.974 1.000 0.425 39 0.979 0.992 0.418 0.166067e-96 -96.779717 -222.843535 0.193037e+27 26.285641 60.524926 0.280211e+11 10.447484 24.056222 0.100000e+01 0.000000 0.000000 0.307483e+09 8.487821 19.543929 0.224046e+08 7.350336 16.924775 Optimization CONF56 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9533 -0.3712 4.8800 5.7161 -191.8794 -149.1626 -148.3157 -12.3668 -8.4566 -9.6862 -28.7601 13.9566 14.8035 -12.3668 -8.4566 -9.6862 -79.6225 76.4082 5.0241 -61.7692 -13.0471 47.9372 -3.8550 -37.9267 -8.4239 23.2638 -13336.7685 -3515.8518 -1221.8132 177.9783 -320.7359 -59.9450 -58.0346 11.2000 -15.5775 -2930.1532 -2089.6863 -883.0561 -130.6808 20.4564 -10.6169 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1490.3042279 3.281E-9 7.758E-6 0.2675522 0.2904775 -1490.0137503 -1490.0128062 -1490.0938224 -20.814495,9.64439,11.170105,-10.7657434,-5.106377,-7.1724255 C01 [X(C19H11F5N2O2)] -1.0946957 -0.2221271 1.9518574 0.1378502 -0.029567 0.021741 -0.0307667 0.1632646 0.0365987 0.0398242 0.0523968 0.0596787 -0.2415108 -0.195545 0.1887528 -0.0642653 -0.1513693 0.0849773 -0.1331578 -0.0831979 -0.0536785 -0.1207433 0.0471908 -0.1465854 -0.002859 -0.1872768 -0.1878535 -0.2370175 -0.1898669 -0.2226301 2.370002 0.1563654 0.3362979 0.0656095 2.114461 0.1045764 0.3264749 0.2106446 2.3312846 -0.061487 0.0276682 -0.0401351 0.0405632 -0.0949497 -0.0186803 0.1174723 0.0900538 -0.0845356 -0.096411 0.0456388 0.010029 0.0400423 -0.141893 -0.0348529 -0.0626502 -0.0723253 0.1089476 -0.0877191 -0.0474157 0.0223166 -0.0389461 -0.1873517 0.0263498 0.1273622 0.0781969 -0.0328536 0.0730658 -0.0594658 -0.0711838 -0.0522312 0.1635391 -0.0326891 -0.0774943 -0.032635 0.0627814 1.2403073 1.0660681 -0.3356798 0.8682554 0.864461 -0.2421481 -0.1906636 -0.2047646 0.2597476 -1.368753 -0.7764231 0.2751229 -0.9851076 -2.2643425 0.5321726 0.4388231 0.6369345 -0.533279 -0.5658582 -0.0359602 0.1695543 -0.0145051 -0.363941 -0.0170102 0.1790198 -0.0698315 -1.1941299 -1.0957432 0.2967743 -0.2861716 0.3769113 -0.6400378 0.0487111 -0.2430722 -0.0055613 -0.543873 -0.6514128 -0.4084934 -0.1255667 -0.3833363 -1.0873944 -0.0240624 -0.0981989 -0.040768 -0.4614668 0.1144238 -0.0525756 0.0301493 -0.045548 0.1318472 0.0565687 0.0311076 0.0595838 -0.037545 0.1034557 -0.0707926 0.0296846 -0.0676085 0.1284513 0.0179573 0.0267786 0.0206453 0.1502185 0.3244606 -0.1143407 -0.0537917 -0.4490234 0.4752214 -0.0295658 0.0056199 -0.0782808 -0.0489498 -0.7532901 -0.1730131 0.1561603 0.3917662 -0.7642772 0.0611999 -0.0023877 0.1920168 -0.0980828 0.6050982 0.1177277 -0.0991715 0.7103565 2.3685252 -0.5295924 -0.277969 -0.5870895 0.4664519 -0.6193505 0.4188289 -0.0266488 -0.278672 -1.1915437 0.2360793 0.1303628 0.1220499 -0.3756096 0.5895336 -0.1542954 -0.0789208 0.4217751 0.5571982 -0.2037735 -0.2100177 -0.1000616 0.0717856 -0.0354339 0.1176345 0.0083347 0.0546362 0.0399325 0.0115916 0.0204144 -0.0024286 0.138355 -0.7976512 0.1710311 0.0835951 -0.0949006 -0.0750715 -0.0118557 0.1479598 -0.061442 -0.1941421 0.1086164 0.0195202 0.0110305 0.0340476 -0.057217 0.0482621 0.0110218 0.0545462 0.1757433 0.039545 -0.0944646 0.012547 -0.0925116 0.1223157 0.0181221 -0.0000306 0.0093986 0.1230116 2.2892315 0.2047243 -0.2319345 -0.5680174 2.7007103 -0.0950147 -0.0634931 -0.3283943 0.3982308 -1.606212 -0.6307704 0.170544 -0.1356432 -1.3553821 0.094451 0.1280017 0.1815037 -0.5167297 -1.1019387 0.4460719 0.0259787 0.604294 -1.7745137 0.0820096 0.0684955 -0.0297484 -0.4301591 -1.445343 0.8109517 0.1073011 0.7566126 -0.6861094 -0.0069926 0.1111553 -0.0217809 -0.2758632 1.5082664 -0.8555304 -0.1503375 -0.7730235 0.6717298 -0.1165486 -0.2378055 -0.0367548 0.4838035 -0.3474309 0.1308554 -0.0080856 0.0280202 -0.2194072 0.0014779 0.2269017 -0.1696026 -0.1504194 0.1178452 0.0692209 -0.0055211 0.068742 0.1175739 0.0788619 -0.022482 0.0845371 0.0781332 0.0337972 -0.0995414 0.036259 -0.0884886 -0.0259759 -0.1267612 -0.0198815 -0.1029528 0.034492 0.0784109 0.0269667 0.0784799 0.02419 0.1670843 0.0089364 0.0835441 0.0132427 0.0500964 0.7612708 -0.7092063 0.0882422 -0.4408438 0.3212613 0.0313597 -0.1765725 0.2629209 -0.0838344 0.4190994 -0.2075767 0.1367105 -0.3661857 0.6187116 -0.606915 0.216125 -0.6045157 1.2467978 -0.3566708 0.2395161 -0.2567903 0.2682178 -0.5807322 0.5893978 -0.2199812 0.5588313 -1.1310161 -0.3054185 0.1358887 -0.0750736 0.1147773 -0.2625503 0.0697691 -0.0607722 0.0621292 -0.2257629 0.1297779 0.0446309 0.0494518 0.0378902 0.1825011 0.0360195 0.0505925 0.0312164 0.1030745 0.61432 0.121703 -0.0566852 0.0657764 0.2025466 0.0088662 -0.1534096 0.1011539 0.3519265 376.4705169|-13.5364745|334.9044583|-21.4857861|-39.9999948|280.4692518 0.000000047 0.000001409 -0.000000010 -0.000003908 -0.000003699 0.000001267 0.000012827 0.000006477 0.000013869 -0.000005375 -0.000003853 -0.000021835 -0.000004586 -0.000001522 -0.000001875 0.000002009 -0.000003625 0.000009619 0.000006123 0.000001377 0.000008702 0.000003687 -0.000001699 0.000002703 0.000005821 0.000005283 0.000005197 0.000007299 -0.000012765 -0.000010911 -0.000005042 0.000002826 0.000011551 -0.000006946 0.000003412 0.000008716 -0.000001874 -0.000005216 0.000006354 0.000003191 -0.000003442 0.000004310 0.000000786 0.000001016 0.000000122 0.000005748 -0.000004807 -0.000001180 0.000006747 0.000002832 -0.000003760 -0.000014786 0.000006687 0.000014713 0.000001051 -0.000009259 0.000003145 -0.000011969 -0.000001908 0.000006893 -0.000001024 0.000000380 0.000004964 0.000000012 0.000010053 0.000001061 0.000001573 0.000002854 0.000006508 -0.000000452 -0.000003030 0.000004715 0.000002784 0.000030483 0.000011055 0.000003029 0.000007027 -0.000003663 -0.000008964 -0.000023716 -0.000023924 0.000005789 -0.000002727 -0.000012473 0.000001535 -0.000002889 -0.000004322 0.000006863 -0.000003271 -0.000004187 0.000000359 -0.000000794 -0.000005935 -0.000007088 0.000001112 -0.000005168 0.000001222 -0.000002115 -0.000002312 -0.000001063 -0.000008299 0.000009035 0.000008542 0.000012185 -0.000016251 -0.000005223 -0.000005530 -0.000007680 -0.000006712 0.000004251 -0.000009488 -0.000001540 0.000002037 -0.000009055 -0.000000493 0.000002465 0.000009532 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3209,-.3608,-1.1226;-2.5758,-.6856,-.1225;-3.7073,-1.4569,.1301;-4.632,-1.8094,-.9992;-4.0236,-1.8692,1.4268;-3.1917,-1.5063,2.4812;-2.0556,-.732,2.2475;-1.3962,-.4371,3.0548;-1.7679,-.3342,.9505;-.5788,.3618,.7212;-4.0227,-1.7756,-2.207;-5.6883,-.9522,-1.0803;-5.1652,-3.0485,-.8632;-3.4267,-1.8258,3.4894;1.4288,4.2003,-.5357;.5239,3.6793,-.2493;.6031,2.3145,.0348;-.6108,1.6954,.4052;-1.7708,2.3175,.4914;-1.8133,3.6259,.2033;-2.7866,4.0993,.2819;-.6913,4.3511,-.1714;-.7654,5.4075,-.3951;-4.9061,-2.4699,1.6083;1.9573,1.6695,-.0774;2.9595,2.3564,-.2757;2.0224,.3126,.032;6.7413,-2.5802,-.2709;5.584,-1.8709,-.1922;4.8076,-1.9812,.9492;5.1223,-2.6208,1.7639;3.6331,-1.2372,1.0183;3.0114,-1.2857,1.9046;3.2353,-.4133,-.0367;4.0479,-.3646,-1.1699;3.6561,.3759,-2.2308;5.2338,-1.0723,-1.2682;5.8474,-1.0127,-2.1577;1.189,-.1852,.3228; Gaussian 16 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H11F5N2O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3209,-.3608,-1.1226;-2.5758,-.6856,-.1225;-3.7073,-1.4569,.13;-4.632,-1.8094,-.9992;-4.0236,-1.8692,1.4268;-3.1917,-1.5063,2.4812;-2.0556,-.732,2.2475;-1.3962,-.4371,3.0548;-1.7679,-.3342,.9505;-.5788,.3618,.7212;-4.0227,-1.7756,-2.207;-5.6883,-.9522,-1.0803;-5.1652,-3.0485,-.8632;-3.4267,-1.8258,3.4894;1.4288,4.2003,-.5357;.5239,3.6793,-.2493;.6031,2.3145,.0348;-.6108,1.6954,.4052;-1.7708,2.3175,.4914;-1.8133,3.6259,.2033;-2.7866,4.0993,.2819;-.6913,4.3511,-.1714;-.7654,5.4075,-.3951;-4.9061,-2.4699,1.6083;1.9573,1.6695,-.0774;2.9595,2.3564,-.2757;2.0224,.3126,.032;6.7413,-2.5802,-.2709;5.584,-1.8709,-.1922;4.8076,-1.9812,.9492;5.1223,-2.6208,1.7639;3.6331,-1.2372,1.0183;3.0114,-1.2857,1.9046;3.2353,-.4133,-.0367;4.0479,-.3646,-1.1699;3.6561,.3759,-2.2308;5.2338,-1.0723,-1.2682;5.8474,-1.0127,-2.1577;1.189,-.1852,.3228; oldchk=/home/mleiferm/archivo/herbicides/group12/diflufenican/gaussian/octanol/ #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 CONF56 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 12 12 12 12 12 12 1 12 16 19 19 19 1 1 12 12 12 14 12 1 12 1 1 12 16 14 19 12 12 1 12 1 12 12 19 12 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 18.9984033 12.0000000 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 2 0 1 0 1 1 0 0 2 1 0 0 1 0 1 0 0 1 0 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 4.5500000 6.7500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 6.7500000 3.6000000 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 710 A 682 A 682 1096 710 100 100 2495.2988224988 39 39 39 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 -0.0379678409 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.082046 0.000000 2.166254 1.392472 0.000000 2.730351 2.501929 1.501486 0.000000 3.416670 2.428375 1.396956 2.501776 0.000000 3.880488 2.798568 2.407562 3.778825 1.391263 0.000000 3.400867 2.426794 2.781577 4.282460 2.416550 1.394589 0.000000 4.279260 3.398256 3.864625 5.365470 3.406509 2.166981 1.083286 0.000000 2.145750 1.388248 2.386347 3.765659 2.769640 2.396683 1.386813 2.139415 0.000000 2.637619 2.407651 3.666694 4.909421 4.164306 3.662574 2.388870 2.598473 1.396783 0.000000 2.464422 2.761671 2.379637 1.353219 3.634939 4.768883 4.980026 6.031271 4.138945 5.000311 0.000000 3.419145 3.267442 2.375701 1.362798 3.146038 4.384584 4.931448 5.982163 4.458133 5.574845 2.172927 0.000000 3.921850 3.582891 2.375973 1.355759 2.817462 4.178325 4.971139 6.031205 4.711500 5.930902 2.175164 2.171489 0.000000 4.963876 3.881977 3.391191 4.647608 2.147701 1.083413 2.149152 2.498057 3.379761 4.534217 5.727693 5.173021 4.843818 0.000000 5.933684 6.330822 7.669834 8.547802 8.391529 7.938221 6.649377 6.509809 5.743616 4.510466 8.259735 8.803259 9.804750 8.723013 0.000000 5.017770 5.355021 6.665369 7.567792 7.367085 6.939119 5.687448 5.616824 4.774920 3.628178 7.366105 7.793072 8.832085 7.738945 1.082733 0.000000 4.128782 4.373857 5.728179 6.744045 6.391152 5.914715 4.609317 4.548544 3.670947 2.383526 6.569036 7.176075 7.927262 6.731722 2.136202 1.396287 0.000000 3.080093 3.131901 4.427301 5.515998 5.039514 4.606679 3.372475 3.490673 2.399065 1.370949 5.523807 5.915841 6.697474 5.462641 3.364472 2.377328 1.412131 0.000000 3.175090 3.169154 4.257551 5.238311 4.845436 4.538705 3.530528 3.781465 2.691161 2.301901 5.394972 5.339254 6.492382 5.375617 3.851912 2.769245 2.417446 1.319102 0.000000 4.231983 4.390514 5.424722 6.239730 6.047999 5.781735 4.819630 4.981273 4.030209 3.527975 6.314052 6.133709 7.544588 6.566802 3.374427 2.381138 2.754422 2.283260 1.340385 0.000000 4.699121 4.806536 5.633968 6.321350 6.201860 6.035173 5.266785 5.495512 4.597823 4.363031 6.498960 5.982689 7.619695 6.767874 4.295103 3.378998 3.838783 3.244599 2.061591 1.085181 0.000000 5.075666 5.377889 6.551306 7.359786 7.235298 6.899038 5.792201 5.816484 4.936509 4.089444 7.264854 7.343083 8.674584 7.683581 2.156377 1.390621 2.421831 2.718674 2.395816 1.387475 2.158535 0.000000 6.018538 6.362248 7.486729 8.209781 8.178363 7.871546 6.807487 6.816131 5.981888 5.171126 8.092618 8.071596 9.543709 8.630953 2.508269 2.161054 3.409429 3.800535 3.368227 2.151826 2.501053 1.082458 0.000000 4.311577 3.407320 2.156078 2.703754 1.082941 2.151721 3.399194 4.306289 3.852573 5.247026 3.977302 3.184937 2.551532 2.478320 9.445598 8.411199 7.464460 6.103030 5.830698 6.978448 7.028909 8.213265 9.122144 0.000000 4.849559 5.108587 6.473438 7.508123 7.110263 6.568439 5.222608 5.049242 4.353034 2.963079 7.222488 8.144601 8.579475 7.343521 2.625737 2.474638 1.504222 2.613273 3.826604 4.257211 5.342083 3.770245 4.635427 8.190448 0.000000 5.998613 6.317945 7.691022 8.689548 8.337671 7.769013 6.407440 6.153695 5.575948 4.182306 8.339906 9.293975 9.775922 8.511775 2.410507 2.771808 2.377120 3.694276 4.792264 4.961849 6.030389 4.161398 4.816430 9.418629 1.231043 0.000000 4.544378 4.707841 5.997539 7.060286 6.577201 6.041021 4.757059 4.624574 3.953326 2.691422 6.776197 7.892515 7.985006 6.798518 3.973490 3.695842 2.453986 2.997585 4.315032 5.071439 6.125969 4.869718 5.823414 7.631001 1.362797 2.269315 0.000000 9.368824 9.508904 10.516432 11.422592 10.921056 10.362964 9.335023 9.048341 8.885005 7.951303 10.966236 12.561823 11.930375 10.867273 8.617909 8.822607 7.856803 8.531831 9.850145 10.579270 11.649091 10.163414 10.962181 11.798563 6.401827 6.218723 5.543287 0.000000 8.101477 8.245708 9.306087 10.247988 9.743000 9.181079 8.100111 7.830848 7.597240 6.618088 9.816134 11.344462 10.834288 9.733922 7.365003 7.510849 6.509885 7.172977 8.491396 9.224449 10.292428 8.836952 9.660799 10.660370 5.069511 4.976470 4.183642 1.359654 0.000000 7.598324 7.572424 8.570271 9.640111 8.844773 8.158481 7.095703 6.730915 6.778686 5.878350 9.379650 10.739717 10.192180 8.618629 7.199503 7.199210 6.080107 6.570647 7.871784 8.708169 9.751381 8.461144 9.351960 9.748333 4.744011 4.871472 3.722963 2.363625 1.384858 0.000000 8.297057 8.158652 9.054600 10.170488 9.182878 8.418943 7.437939 6.994712 7.305173 6.518067 10.005627 11.302306 10.626233 8.757581 8.090549 8.055395 6.911592 7.303726 8.574463 9.463520 10.483578 9.281632 10.187217 10.030781 5.640337 5.797409 4.605819 2.600621 2.145158 1.082437 0.000000 6.387714 6.336913 7.397260 8.527031 7.693595 6.985024 5.841870 5.484705 5.476479 4.515025 8.324908 9.559000 9.177783 7.502968 6.069639 5.953695 4.771090 5.194964 6.489751 7.346925 8.380514 7.165489 8.093029 8.647953 3.529540 3.878443 2.443213 3.623037 2.381748 1.392017 2.165108 0.000000 6.201094 5.973759 6.951215 8.193157 7.075275 6.233711 5.108639 4.633585 4.965672 4.123596 8.162328 9.203558 8.810511 6.652271 6.209315 5.956359 4.717803 4.925018 6.152247 7.091923 8.077579 7.056338 8.021949 8.011096 3.711111 4.245139 2.653199 4.507879 3.370074 2.150100 2.501638 1.083726 0.000000 5.661584 5.818078 7.022565 8.047958 7.546675 6.988595 5.771676 5.568576 5.100301 3.965147 7.697010 9.000527 8.842821 7.668849 4.979712 4.913877 3.791363 4.408479 5.726914 6.469956 7.531761 6.175323 7.072160 8.556790 2.443895 2.793630 1.415172 4.128257 2.768618 2.429571 3.417020 1.396521 2.140109 0.000000 6.368978 6.713634 7.938859 8.800949 8.611284 8.188085 7.004645 6.891390 6.190342 5.050726 8.258347 9.754275 9.600928 8.928241 5.300967 5.442351 4.527179 5.331817 6.618989 7.222359 8.291167 6.759709 7.555463 9.608581 3.114677 3.064006 2.450619 3.601596 2.363139 2.771516 3.853768 2.391981 3.372706 1.395227 0.000000 6.123393 6.663971 7.946866 8.659426 8.797477 8.522780 7.342034 7.356932 6.328103 5.162256 7.974572 9.508176 9.560997 9.366681 4.739223 4.964816 4.267523 5.186187 6.374312 6.811828 7.853988 6.240381 6.945225 9.805592 3.032491 2.868792 2.791592 4.700843 3.594529 4.122442 5.204517 3.627565 4.503111 2.369328 1.351795 0.000000 7.589552 7.902639 9.057929 9.896946 9.674520 9.232262 8.100014 7.940321 7.381828 6.308753 9.330507 10.924351 10.592843 9.909941 6.543307 6.767498 5.883153 6.679842 7.978208 8.596454 9.668196 8.106890 8.873562 10.632299 4.435113 4.232438 3.731127 2.353905 1.384969 2.434078 3.406399 2.795944 3.879589 2.438189 1.384518 2.347965 0.000000 8.259427 8.671755 9.834805 10.573306 10.536496 10.171913 9.052130 8.942679 8.253148 7.174495 9.899653 11.586050 11.273748 10.888535 7.023600 7.348273 6.586371 7.457322 8.726164 9.261578 10.326172 8.687328 9.383772 11.486726 5.162780 4.820085 4.602361 2.610707 2.160769 3.416444 4.300014 3.878178 4.961827 3.417738 2.152713 2.595276 1.082259 0.000000 3.799962 3.823892 5.062401 6.186232 5.587941 5.059065 3.811887 3.769706 3.026485 1.892899 6.007536 7.060721 7.069687 5.832984 4.475218 3.962890 2.583622 2.604460 3.879821 4.853114 5.844995 4.935339 5.967762 6.634968 2.047080 3.154816 1.013438 6.075873 4.735250 4.088068 4.845546 2.750313 2.652221 2.090109 3.230071 3.594759 4.436032 5.342120 0.000000 C19H11F5N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3423,-.1863,-1.1358;-2.6418,-.4858,-.1401;-3.8146,-1.2013,.0868;-4.7202,-1.5264,-1.0659;-4.1883,-1.5815,1.378;-3.3727,-1.2428,2.4531;-2.1957,-.5243,2.245;-1.548,-.249,3.0686;-1.8513,-.1573,.9528;-.625,.4807,.7518;-4.0739,-1.5364,-2.2548;-5.733,-.6231,-1.1896;-5.3135,-2.738,-.9316;-3.6523,-1.5378,3.4573;1.5935,4.2068,-.4887;.6575,3.7314,-.224;.6654,2.3683,.0786;-.5863,1.8101,.4191;-1.7186,2.4855,.4622;-1.6922,3.7905,.1574;-2.6447,4.3087,.2005;-.5273,4.4587,-.1913;-.5461,5.5144,-.4298;-5.1026,-2.1389,1.5396;1.9913,1.6608,.0157;3.0294,2.2987,-.16;1.9907,.304,.1432;6.5787,-2.8046,.0194;5.4534,-2.0423,.0542;4.6388,-2.1019,1.1726;4.8992,-2.7442,2.004;3.4982,-1.3043,1.1968;2.8485,-1.3126,2.0641;3.1705,-.4773,.1203;4.0181,-.4807,-.9879;3.6928,.2627,-2.0691;5.1727,-1.2429,-1.0414;5.8149,-1.2232,-1.9124;1.1269,-.1515,.4142; 0.2423604 0.0854413 0.0724659 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= 682 RedAO= T EigKep= 1.20D-06 NBF= 682 NBsUse= 680 1.00D-06 EigRej= 9.79D-07 NBFU= 680 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= 684 684 684 684 684 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1490.30422788416 -1490.30422788 1 1.484928292695e+03 -8.488927936628e+03 3.018431487354e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323599494 LenY= 11323094684 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. PT384.400S Mon Feb 6 12:32:53 2023 -24.72396 -24.72253 -24.71894 -24.70488 -24.70214 -19.19128 -19.10622 -14.35714 -14.32913 -10.43987 -10.29854 -10.29545 -10.27949 -10.27553 -10.25736 -10.23529 -10.22556 -10.21631 -10.21044 -10.20407 -10.20148 -10.19913 -10.19726 -10.19654 -10.19538 -10.19441 -10.19187 -10.18680 -1.32679 -1.24455 -1.24108 -1.23947 -1.23584 -1.11661 -1.05932 -0.96598 -0.95318 -0.89020 -0.88000 -0.83096 -0.80923 -0.79108 -0.77765 -0.76951 -0.75961 -0.72055 -0.68211 -0.67486 -0.65419 -0.64926 -0.64324 -0.62467 -0.61002 -0.60571 -0.60098 -0.58950 -0.57669 -0.56417 -0.55076 -0.53890 -0.53493 -0.51693 -0.51134 -0.50401 -0.49821 -0.49136 -0.48582 -0.48327 -0.48290 -0.47728 -0.46198 -0.45853 -0.45775 -0.45289 -0.45007 -0.44595 -0.43934 -0.43769 -0.43267 -0.42547 -0.42337 -0.41728 -0.41255 -0.40016 -0.39468 -0.38887 -0.38678 -0.38225 -0.37710 -0.37203 -0.35914 -0.30810 -0.30325 -0.30202 -0.28334 -0.28253 -0.27335 -0.27275 -0.25944 -0.25005 -0.06906 -0.04609 -0.03601 -0.03282 -0.02737 -0.01868 0.00054 0.01214 0.01509 0.01877 0.02418 0.02837 0.03182 0.03503 0.03867 0.04070 0.04210 0.04545 0.05038 0.05433 0.05538 0.05774 0.06195 0.07001 0.07436 0.07791 0.07868 0.08105 0.08531 0.08791 0.09403 0.09820 0.10224 0.10513 0.11178 0.11244 0.11312 0.11567 0.12004 0.12220 0.12404 0.12823 0.12867 0.13039 0.13414 0.13678 0.14236 0.14530 0.14675 0.14828 0.15022 0.15404 0.15638 0.15909 0.16239 0.16559 0.16825 0.17116 0.17336 0.17561 0.17909 0.18170 0.18441 0.18684 0.18939 0.19139 0.19436 0.19802 0.20021 0.20155 0.20404 0.20720 0.20960 0.21118 0.21361 0.21663 0.21804 0.22027 0.22451 0.22633 0.22743 0.22996 0.23387 0.23676 0.23755 0.23973 0.24044 0.24417 0.24925 0.25352 0.25436 0.25733 0.26017 0.26240 0.26689 0.27110 0.27392 0.27487 0.27955 0.28100 0.28280 0.28464 0.28944 0.29047 0.29573 0.29725 0.30273 0.30523 0.30564 0.31073 0.31382 0.31896 0.32047 0.32522 0.32932 0.33294 0.33739 0.33883 0.34473 0.34748 0.34880 0.35286 0.35591 0.36188 0.36379 0.36767 0.36954 0.37438 0.37922 0.38196 0.38615 0.39001 0.39649 0.39731 0.39898 0.40199 0.40803 0.41079 0.41304 0.42206 0.42578 0.43247 0.43963 0.44135 0.44476 0.44680 0.45255 0.45937 0.46820 0.47005 0.47491 0.48015 0.48766 0.49213 0.50692 0.51842 0.51942 0.52297 0.53009 0.53300 0.53691 0.54235 0.55005 0.55617 0.56824 0.56888 0.57177 0.57560 0.57933 0.58928 0.59310 0.59420 0.60339 0.60799 0.61498 0.61978 0.62471 0.62713 0.63153 0.63540 0.64252 0.64726 0.65033 0.65525 0.66124 0.66880 0.67297 0.67893 0.68430 0.68986 0.69579 0.69866 0.70533 0.71031 0.71344 0.72045 0.72294 0.72471 0.73262 0.73797 0.73895 0.74438 0.74784 0.75808 0.76364 0.76822 0.77330 0.78038 0.78763 0.78899 0.80825 0.81361 0.81859 0.83019 0.83280 0.83535 0.84369 0.84630 0.84954 0.85691 0.85966 0.88543 0.88830 0.90117 0.90660 0.91000 0.91703 0.91904 0.92737 0.93181 0.93619 0.94326 0.95024 0.95845 0.96013 0.96331 0.96936 0.98097 0.99724 1.00315 1.01608 1.01955 1.02901 1.03811 1.03983 1.04782 1.04800 1.05476 1.05972 1.06582 1.07150 1.07784 1.08245 1.09371 1.10849 1.11320 1.11827 1.12553 1.13741 1.14910 1.15278 1.16272 1.16340 1.17461 1.19563 1.20050 1.21193 1.22481 1.24358 1.25787 1.26840 1.28215 1.30450 1.30880 1.32474 1.33469 1.34598 1.35986 1.37327 1.38137 1.39574 1.40958 1.41074 1.41685 1.42433 1.42692 1.43299 1.43756 1.43996 1.44783 1.46337 1.46586 1.47752 1.48268 1.48691 1.49471 1.50046 1.51115 1.51410 1.51636 1.52059 1.52508 1.52928 1.53292 1.54213 1.54568 1.55776 1.55964 1.56386 1.56675 1.57311 1.58361 1.58982 1.59580 1.59935 1.60138 1.61797 1.62718 1.63039 1.63844 1.65660 1.67058 1.67809 1.68385 1.69479 1.69956 1.71246 1.72321 1.73792 1.74309 1.74666 1.75573 1.75837 1.77233 1.78576 1.79517 1.80675 1.80881 1.81780 1.82908 1.83720 1.85239 1.86527 1.88298 1.89324 1.90829 1.91308 1.91591 1.92488 1.92621 1.92920 1.93373 1.94454 1.94581 1.96598 1.96720 1.97270 1.97941 1.99485 2.00048 2.00742 2.01239 2.01733 2.01875 2.02437 2.03572 2.04058 2.06126 2.06477 2.07234 2.08630 2.09536 2.10224 2.11619 2.12508 2.14432 2.15060 2.15561 2.17832 2.18568 2.19349 2.22396 2.22617 2.25163 2.26182 2.27893 2.30620 2.33044 2.33459 2.34335 2.37017 2.38032 2.40166 2.40972 2.42155 2.44404 2.46588 2.47325 2.48634 2.51097 2.54608 2.55820 2.56983 2.58439 2.61032 2.64447 2.65371 2.66085 2.68021 2.68761 2.70473 2.70905 2.71438 2.71769 2.71941 2.73230 2.73728 2.74033 2.75110 2.75377 2.76122 2.76414 2.76778 2.77105 2.78014 2.78175 2.78374 2.79038 2.79450 2.80238 2.82632 2.83948 2.84069 2.85525 2.86457 2.87035 2.87485 2.88184 2.89092 2.90908 2.92267 2.94237 2.94858 2.95631 2.97415 2.98510 3.01920 3.02706 3.03367 3.04805 3.07754 3.08712 3.09792 3.09974 3.12504 3.14620 3.16300 3.17407 3.18305 3.19009 3.24137 3.27125 3.31078 3.32979 3.34579 3.35144 3.35683 3.37660 3.39947 3.41375 3.42751 3.48473 3.49375 3.49979 3.51297 3.52703 3.57410 3.61075 3.62924 3.63980 3.65579 3.67369 3.70984 3.73785 3.74209 3.74745 3.74957 3.76254 3.77064 3.77363 3.77641 3.78297 3.79336 3.84084 3.85130 3.89457 3.90695 3.91867 3.94552 3.94689 3.95410 3.96681 3.96747 3.97730 3.99821 4.01226 4.03375 4.09069 4.09916 4.10757 4.11428 4.11956 4.15095 4.15570 4.16204 4.16624 4.19062 4.21046 4.31289 4.45031 4.52431 4.69332 4.82402 4.83364 4.84449 4.87019 4.90136 4.91271 4.92557 5.08365 5.10278 5.15993 5.20167 5.28034 5.51330 5.79255 5.90391 6.31298 6.31786 6.34453 6.34556 6.36328 6.37799 6.39107 6.40597 6.43094 6.46150 6.48636 6.70334 6.71505 6.73546 6.78018 23.49709 23.53209 23.64292 23.68170 23.86742 23.88043 23.90422 23.93207 23.94354 23.95294 23.97475 24.03698 24.04963 24.06656 24.08190 24.08479 24.13866 24.17268 24.17845 35.65790 35.69049 49.96480 50.04766 66.74681 66.76157 66.78430 66.80476 66.81207 1-A. Mulliken charges: 1 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 H C C C C C C H C O F F F H H C C C N C H C H H C O N F C C H C H C C F C H H 0.184660 0.312821 -0.480208 0.824153 0.106468 -0.236754 0.314891 0.174888 -1.137573 0.104186 -0.139316 -0.088839 -0.123979 0.175605 0.183342 0.053821 1.366760 -0.603232 0.102033 -0.100477 0.173480 -0.363101 0.171000 0.178473 -1.281584 -0.423010 0.021582 -0.208223 -0.227631 -0.040567 0.177386 -0.100298 0.178151 0.105860 -0.226442 -0.186374 0.480228 0.185211 0.392610 -0.00000 -2.9533 -0.3712 4.8800 5.7161 -191.8794 -149.1626 -148.3157 -12.3669 -8.4566 -9.6862 -28.7601 13.9566 14.8035 -12.3669 -8.4566 -9.6862 -79.6225 76.4081 5.0241 -61.7692 -13.0471 47.9372 -3.8550 -37.9267 -8.4239 23.2638 -13336.7685 -3515.8519 -1221.8132 177.9781 -320.7359 -59.9450 -58.0346 11.2000 -15.5775 -2930.1532 -2089.6863 -883.0561 -130.6808 20.4564 -10.6169 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS MLEIFERM 2023-02-06T00:00:00.000 0 Wavefunction CONF56 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1490.3042279 RMSD=3.807e-09 Dipole=-1.094696,-0.2221271,1.9518573 Quadrupole=-20.8144926,9.6443886,11.1701041,-10.7657489,-5.1063761,-7.1724248 PG=C01 [X(C19H11F5N2O2)] 0 -2.3209366842 -0.3608022669 -1.1226461347 0 -2.5757858613 -0.6855938118 -0.122453701 0 -3.7072993513 -1.4568893433 0.1300500327 0 -4.6319952183 -1.8094473271 -0.99915373 0 -4.0235590204 -1.8691710736 1.4267728964 0 -3.1916622328 -1.5062820857 2.4812268543 0 -2.0555616273 -0.7320013652 2.2474703528 0 -1.3962173874 -0.437082738 3.0548100266 0 -1.7679428218 -0.334173749 0.9504513641 0 -0.5787924323 0.3617954318 0.7212135048 0 -4.0226852128 -1.7756118979 -2.2069612474 0 -5.6882831291 -0.9521906518 -1.0802962799 0 -5.1651871726 -3.0485206302 -0.8631866246 0 -3.4267188299 -1.8257756279 3.489421278 0 1.4287740658 4.2003098961 -0.5356806245 0 0.5238598611 3.6793055329 -0.2493326304 0 0.603084038 2.3145220366 0.034756824 0 -0.6108411104 1.6954464517 0.4052245927 0 -1.7708435918 2.3175407998 0.491378189 0 -1.81325688 3.6259100269 0.2032757081 0 -2.7865883299 4.0992635219 0.2818896381 0 -0.6912537771 4.3510551567 -0.1713719848 0 -0.7653690591 5.4075369685 -0.3951315855 0 -4.9061401953 -2.4698780749 1.6083279033 0 1.9573438679 1.6694785174 -0.0774207675 0 2.9594718472 2.3564236315 -0.2756934874 0 2.0224151444 0.3126386039 0.0319707567 0 6.7412730666 -2.5802227888 -0.2709488572 0 5.5839877842 -1.8708921674 -0.1922056102 0 4.8076027021 -1.9812259012 0.9492340045 0 5.1222999878 -2.6207526601 1.763876099 0 3.6331481882 -1.2371849952 1.0183157861 0 3.0114023873 -1.2856526192 1.9046253227 0 3.2352836322 -0.4132692176 -0.0367377463 0 4.0478653129 -0.3646002719 -1.1698751649 0 3.6561217289 0.3759359953 -2.230767106 0 5.2337915865 -1.0722759894 -1.2681762651 0 5.8474065397 -1.0127277962 -2.1576794172 0 1.1889936402 -0.185247773 0.3227876974 Gaussian 16 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H11F5N2O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3209,-.3608,-1.1226;-2.5758,-.6856,-.1225;-3.7073,-1.4569,.13;-4.632,-1.8094,-.9992;-4.0236,-1.8692,1.4268;-3.1917,-1.5063,2.4812;-2.0556,-.732,2.2475;-1.3962,-.4371,3.0548;-1.7679,-.3342,.9505;-.5788,.3618,.7212;-4.0227,-1.7756,-2.207;-5.6883,-.9522,-1.0803;-5.1652,-3.0485,-.8632;-3.4267,-1.8258,3.4894;1.4288,4.2003,-.5357;.5239,3.6793,-.2493;.6031,2.3145,.0348;-.6108,1.6954,.4052;-1.7708,2.3175,.4914;-1.8133,3.6259,.2033;-2.7866,4.0993,.2819;-.6913,4.3511,-.1714;-.7654,5.4075,-.3951;-4.9061,-2.4699,1.6083;1.9573,1.6695,-.0774;2.9595,2.3564,-.2757;2.0224,.3126,.032;6.7413,-2.5802,-.2709;5.584,-1.8709,-.1922;4.8076,-1.9812,.9492;5.1223,-2.6208,1.7639;3.6331,-1.2372,1.0183;3.0114,-1.2857,1.9046;3.2353,-.4133,-.0367;4.0479,-.3646,-1.1699;3.6561,.3759,-2.2308;5.2338,-1.0723,-1.2682;5.8474,-1.0127,-2.1577;1.189,-.1852,.3228; oldchk=/home/mleiferm/archivo/herbicides/group12/diflufenican/gaussian/octanol/ #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 CONF56 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 12 12 12 12 12 12 1 12 16 19 19 19 1 1 12 12 12 14 12 1 12 1 1 12 16 14 19 12 12 1 12 1 12 12 19 12 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 18.9984033 12.0000000 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 2 0 1 0 1 1 0 0 2 1 0 0 1 0 1 0 0 1 0 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 4.5500000 6.7500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 6.7500000 3.6000000 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 710 A 682 A 682 1096 710 100 100 2495.2988224988 39 39 39 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 -0.0379678409 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.082046 0.000000 2.166254 1.392472 0.000000 2.730351 2.501929 1.501486 0.000000 3.416670 2.428375 1.396956 2.501776 0.000000 3.880488 2.798568 2.407562 3.778825 1.391263 0.000000 3.400867 2.426794 2.781577 4.282460 2.416550 1.394589 0.000000 4.279260 3.398256 3.864625 5.365470 3.406509 2.166981 1.083286 0.000000 2.145750 1.388248 2.386347 3.765659 2.769640 2.396683 1.386813 2.139415 0.000000 2.637619 2.407651 3.666694 4.909421 4.164306 3.662574 2.388870 2.598473 1.396783 0.000000 2.464422 2.761671 2.379637 1.353219 3.634939 4.768883 4.980026 6.031271 4.138945 5.000311 0.000000 3.419145 3.267442 2.375701 1.362798 3.146038 4.384584 4.931448 5.982163 4.458133 5.574845 2.172927 0.000000 3.921850 3.582891 2.375973 1.355759 2.817462 4.178325 4.971139 6.031205 4.711500 5.930902 2.175164 2.171489 0.000000 4.963876 3.881977 3.391191 4.647608 2.147701 1.083413 2.149152 2.498057 3.379761 4.534217 5.727693 5.173021 4.843818 0.000000 5.933684 6.330822 7.669834 8.547802 8.391529 7.938221 6.649377 6.509809 5.743616 4.510466 8.259735 8.803259 9.804750 8.723013 0.000000 5.017770 5.355021 6.665369 7.567792 7.367085 6.939119 5.687448 5.616824 4.774920 3.628178 7.366105 7.793072 8.832085 7.738945 1.082733 0.000000 4.128782 4.373857 5.728179 6.744045 6.391152 5.914715 4.609317 4.548544 3.670947 2.383526 6.569036 7.176075 7.927262 6.731722 2.136202 1.396287 0.000000 3.080093 3.131901 4.427301 5.515998 5.039514 4.606679 3.372475 3.490673 2.399065 1.370949 5.523807 5.915841 6.697474 5.462641 3.364472 2.377328 1.412131 0.000000 3.175090 3.169154 4.257551 5.238311 4.845436 4.538705 3.530528 3.781465 2.691161 2.301901 5.394972 5.339254 6.492382 5.375617 3.851912 2.769245 2.417446 1.319102 0.000000 4.231983 4.390514 5.424722 6.239730 6.047999 5.781735 4.819630 4.981273 4.030209 3.527975 6.314052 6.133709 7.544588 6.566802 3.374427 2.381138 2.754422 2.283260 1.340385 0.000000 4.699121 4.806536 5.633968 6.321350 6.201860 6.035173 5.266785 5.495512 4.597823 4.363031 6.498960 5.982689 7.619695 6.767874 4.295103 3.378998 3.838783 3.244599 2.061591 1.085181 0.000000 5.075666 5.377889 6.551306 7.359786 7.235298 6.899038 5.792201 5.816484 4.936509 4.089444 7.264854 7.343083 8.674584 7.683581 2.156377 1.390621 2.421831 2.718674 2.395816 1.387475 2.158535 0.000000 6.018538 6.362248 7.486729 8.209781 8.178363 7.871546 6.807487 6.816131 5.981888 5.171126 8.092618 8.071596 9.543709 8.630953 2.508269 2.161054 3.409429 3.800535 3.368227 2.151826 2.501053 1.082458 0.000000 4.311577 3.407320 2.156078 2.703754 1.082941 2.151721 3.399194 4.306289 3.852573 5.247026 3.977302 3.184937 2.551532 2.478320 9.445598 8.411199 7.464460 6.103030 5.830698 6.978448 7.028909 8.213265 9.122144 0.000000 4.849559 5.108587 6.473438 7.508123 7.110263 6.568439 5.222608 5.049242 4.353034 2.963079 7.222488 8.144601 8.579475 7.343521 2.625737 2.474638 1.504222 2.613273 3.826604 4.257211 5.342083 3.770245 4.635427 8.190448 0.000000 5.998613 6.317945 7.691022 8.689548 8.337671 7.769013 6.407440 6.153695 5.575948 4.182306 8.339906 9.293975 9.775922 8.511775 2.410507 2.771808 2.377120 3.694276 4.792264 4.961849 6.030389 4.161398 4.816430 9.418629 1.231043 0.000000 4.544378 4.707841 5.997539 7.060286 6.577201 6.041021 4.757059 4.624574 3.953326 2.691422 6.776197 7.892515 7.985006 6.798518 3.973490 3.695842 2.453986 2.997585 4.315032 5.071439 6.125969 4.869718 5.823414 7.631001 1.362797 2.269315 0.000000 9.368824 9.508904 10.516432 11.422592 10.921056 10.362964 9.335023 9.048341 8.885005 7.951303 10.966236 12.561823 11.930375 10.867273 8.617909 8.822607 7.856803 8.531831 9.850145 10.579270 11.649091 10.163414 10.962181 11.798563 6.401827 6.218723 5.543287 0.000000 8.101477 8.245708 9.306087 10.247988 9.743000 9.181079 8.100111 7.830848 7.597240 6.618088 9.816134 11.344462 10.834288 9.733922 7.365003 7.510849 6.509885 7.172977 8.491396 9.224449 10.292428 8.836952 9.660799 10.660370 5.069511 4.976470 4.183642 1.359654 0.000000 7.598324 7.572424 8.570271 9.640111 8.844773 8.158481 7.095703 6.730915 6.778686 5.878350 9.379650 10.739717 10.192180 8.618629 7.199503 7.199210 6.080107 6.570647 7.871784 8.708169 9.751381 8.461144 9.351960 9.748333 4.744011 4.871472 3.722963 2.363625 1.384858 0.000000 8.297057 8.158652 9.054600 10.170488 9.182878 8.418943 7.437939 6.994712 7.305173 6.518067 10.005627 11.302306 10.626233 8.757581 8.090549 8.055395 6.911592 7.303726 8.574463 9.463520 10.483578 9.281632 10.187217 10.030781 5.640337 5.797409 4.605819 2.600621 2.145158 1.082437 0.000000 6.387714 6.336913 7.397260 8.527031 7.693595 6.985024 5.841870 5.484705 5.476479 4.515025 8.324908 9.559000 9.177783 7.502968 6.069639 5.953695 4.771090 5.194964 6.489751 7.346925 8.380514 7.165489 8.093029 8.647953 3.529540 3.878443 2.443213 3.623037 2.381748 1.392017 2.165108 0.000000 6.201094 5.973759 6.951215 8.193157 7.075275 6.233711 5.108639 4.633585 4.965672 4.123596 8.162328 9.203558 8.810511 6.652271 6.209315 5.956359 4.717803 4.925018 6.152247 7.091923 8.077579 7.056338 8.021949 8.011096 3.711111 4.245139 2.653199 4.507879 3.370074 2.150100 2.501638 1.083726 0.000000 5.661584 5.818078 7.022565 8.047958 7.546675 6.988595 5.771676 5.568576 5.100301 3.965147 7.697010 9.000527 8.842821 7.668849 4.979712 4.913877 3.791363 4.408479 5.726914 6.469956 7.531761 6.175323 7.072160 8.556790 2.443895 2.793630 1.415172 4.128257 2.768618 2.429571 3.417020 1.396521 2.140109 0.000000 6.368978 6.713634 7.938859 8.800949 8.611284 8.188085 7.004645 6.891390 6.190342 5.050726 8.258347 9.754275 9.600928 8.928241 5.300967 5.442351 4.527179 5.331817 6.618989 7.222359 8.291167 6.759709 7.555463 9.608581 3.114677 3.064006 2.450619 3.601596 2.363139 2.771516 3.853768 2.391981 3.372706 1.395227 0.000000 6.123393 6.663971 7.946866 8.659426 8.797477 8.522780 7.342034 7.356932 6.328103 5.162256 7.974572 9.508176 9.560997 9.366681 4.739223 4.964816 4.267523 5.186187 6.374312 6.811828 7.853988 6.240381 6.945225 9.805592 3.032491 2.868792 2.791592 4.700843 3.594529 4.122442 5.204517 3.627565 4.503111 2.369328 1.351795 0.000000 7.589552 7.902639 9.057929 9.896946 9.674520 9.232262 8.100014 7.940321 7.381828 6.308753 9.330507 10.924351 10.592843 9.909941 6.543307 6.767498 5.883153 6.679842 7.978208 8.596454 9.668196 8.106890 8.873562 10.632299 4.435113 4.232438 3.731127 2.353905 1.384969 2.434078 3.406399 2.795944 3.879589 2.438189 1.384518 2.347965 0.000000 8.259427 8.671755 9.834805 10.573306 10.536496 10.171913 9.052130 8.942679 8.253148 7.174495 9.899653 11.586050 11.273748 10.888535 7.023600 7.348273 6.586371 7.457322 8.726164 9.261578 10.326172 8.687328 9.383772 11.486726 5.162780 4.820085 4.602361 2.610707 2.160769 3.416444 4.300014 3.878178 4.961827 3.417738 2.152713 2.595276 1.082259 0.000000 3.799962 3.823892 5.062401 6.186232 5.587941 5.059065 3.811887 3.769706 3.026485 1.892899 6.007536 7.060721 7.069687 5.832984 4.475218 3.962890 2.583622 2.604460 3.879821 4.853114 5.844995 4.935339 5.967762 6.634968 2.047080 3.154816 1.013438 6.075873 4.735250 4.088068 4.845546 2.750313 2.652221 2.090109 3.230071 3.594759 4.436032 5.342120 0.000000 C19H11F5N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3423,-.1863,-1.1358;-2.6418,-.4858,-.1401;-3.8146,-1.2013,.0868;-4.7202,-1.5264,-1.0659;-4.1883,-1.5815,1.378;-3.3727,-1.2428,2.4531;-2.1957,-.5243,2.245;-1.548,-.249,3.0686;-1.8513,-.1573,.9528;-.625,.4807,.7518;-4.0739,-1.5364,-2.2548;-5.733,-.6231,-1.1896;-5.3135,-2.738,-.9316;-3.6523,-1.5378,3.4573;1.5935,4.2068,-.4887;.6575,3.7314,-.224;.6654,2.3683,.0786;-.5863,1.8101,.4191;-1.7186,2.4855,.4622;-1.6922,3.7905,.1574;-2.6447,4.3087,.2005;-.5273,4.4587,-.1913;-.5461,5.5144,-.4298;-5.1026,-2.1389,1.5396;1.9913,1.6608,.0157;3.0294,2.2987,-.16;1.9907,.304,.1432;6.5787,-2.8046,.0194;5.4534,-2.0423,.0542;4.6388,-2.1019,1.1726;4.8992,-2.7442,2.004;3.4982,-1.3043,1.1968;2.8485,-1.3126,2.0641;3.1705,-.4773,.1203;4.0181,-.4807,-.9879;3.6928,.2627,-2.0691;5.1727,-1.2429,-1.0414;5.8149,-1.2232,-1.9124;1.1269,-.1515,.4142; 0.2423604 0.0854413 0.0724659 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= 682 RedAO= T EigKep= 1.20D-06 NBF= 682 NBsUse= 680 1.00D-06 EigRej= 9.79D-07 NBFU= 680 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= 684 684 684 684 684 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1490.30422788416 -1490.30422788 1 1.484928292695e+03 -8.488927936628e+03 3.018431487354e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323599494 LenY= 11323094684 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.3543 284.74 0.3100 0.000 99 101 -0.14600 100 101 0.68150 -1490.14421107 2 Singlet-A 4.4808 276.70 0.0195 0.000 95 101 -0.12831 96 101 -0.30856 98 101 -0.27855 99 101 0.51402 100 101 0.17009 3 Singlet-A 4.6299 267.79 0.0647 0.000 95 101 0.17184 96 101 0.39025 98 101 0.31353 99 101 0.42880 4 Singlet-A 4.8972 253.17 0.0373 0.000 92 101 0.10673 93 101 0.18818 94 101 0.10242 96 101 -0.16401 97 101 0.51477 98 101 0.31632 100 104 0.11445 5 Singlet-A 4.9617 249.88 0.0161 0.000 95 101 0.10897 96 101 0.27955 97 101 0.26078 97 106 0.13545 98 101 -0.34533 100 102 -0.11893 100 103 0.11035 100 104 0.35615 6 Singlet-A 5.0496 245.53 0.0437 0.000 95 103 0.12419 99 102 0.51080 100 102 -0.39808 7 Singlet-A 5.1335 241.52 0.0117 0.000 95 103 0.10140 97 101 0.13180 98 102 -0.13189 99 102 0.31305 100 102 0.53988 8 Singlet-A 5.1918 238.81 0.0357 0.000 96 101 -0.20636 97 101 -0.29478 97 106 0.15717 98 101 0.20135 99 102 0.11497 100 102 0.15538 100 103 0.25185 100 104 0.39440 9 Singlet-A 5.2573 235.83 0.0275 0.000 93 101 -0.30569 95 101 0.33764 96 101 -0.15827 97 101 0.17452 99 103 -0.26157 100 103 0.27476 100 104 -0.21705 100 105 -0.11957 10 Singlet-A 5.2881 234.46 0.0536 0.000 92 101 0.16234 93 101 0.32779 94 101 0.19746 95 101 -0.14721 96 101 0.16437 98 101 -0.14280 99 103 -0.16870 100 103 0.40508 100 104 -0.11242 100 105 -0.11124 PT18182.700S Mon Feb 6 13:10:53 2023 -24.72396 -24.72253 -24.71894 -24.70488 -24.70214 -19.19128 -19.10622 -14.35714 -14.32913 -10.43987 -10.29854 -10.29545 -10.27949 -10.27553 -10.25736 -10.23529 -10.22556 -10.21631 -10.21044 -10.20407 -10.20148 -10.19913 -10.19726 -10.19654 -10.19538 -10.19441 -10.19187 -10.18680 -1.32679 -1.24455 -1.24108 -1.23947 -1.23584 -1.11661 -1.05932 -0.96598 -0.95318 -0.89020 -0.88000 -0.83096 -0.80923 -0.79108 -0.77765 -0.76951 -0.75961 -0.72055 -0.68211 -0.67486 -0.65419 -0.64926 -0.64324 -0.62467 -0.61002 -0.60571 -0.60098 -0.58950 -0.57669 -0.56417 -0.55076 -0.53890 -0.53493 -0.51693 -0.51134 -0.50401 -0.49821 -0.49136 -0.48582 -0.48327 -0.48290 -0.47728 -0.46198 -0.45853 -0.45775 -0.45289 -0.45007 -0.44595 -0.43934 -0.43769 -0.43267 -0.42547 -0.42337 -0.41728 -0.41255 -0.40016 -0.39468 -0.38887 -0.38678 -0.38225 -0.37710 -0.37203 -0.35914 -0.30810 -0.30325 -0.30202 -0.28334 -0.28253 -0.27335 -0.27275 -0.25944 -0.25005 -0.06906 -0.04609 -0.03601 -0.03282 -0.02737 -0.01868 0.00054 0.01214 0.01509 0.01877 0.02418 0.02837 0.03182 0.03503 0.03867 0.04070 0.04210 0.04545 0.05038 0.05433 0.05538 0.05774 0.06195 0.07001 0.07436 0.07791 0.07868 0.08105 0.08531 0.08791 0.09403 0.09820 0.10224 0.10513 0.11178 0.11244 0.11312 0.11567 0.12004 0.12220 0.12404 0.12823 0.12867 0.13039 0.13414 0.13678 0.14236 0.14530 0.14675 0.14828 0.15022 0.15404 0.15638 0.15909 0.16239 0.16559 0.16825 0.17116 0.17336 0.17561 0.17909 0.18170 0.18441 0.18684 0.18939 0.19139 0.19436 0.19802 0.20021 0.20155 0.20404 0.20720 0.20960 0.21118 0.21361 0.21663 0.21804 0.22027 0.22451 0.22633 0.22743 0.22996 0.23387 0.23676 0.23755 0.23973 0.24044 0.24417 0.24925 0.25352 0.25436 0.25733 0.26017 0.26240 0.26689 0.27110 0.27392 0.27487 0.27955 0.28100 0.28280 0.28464 0.28944 0.29047 0.29573 0.29725 0.30273 0.30523 0.30564 0.31073 0.31382 0.31896 0.32047 0.32522 0.32932 0.33294 0.33739 0.33883 0.34473 0.34748 0.34880 0.35286 0.35591 0.36188 0.36379 0.36767 0.36954 0.37438 0.37922 0.38196 0.38615 0.39001 0.39649 0.39731 0.39898 0.40199 0.40803 0.41079 0.41304 0.42206 0.42578 0.43247 0.43963 0.44135 0.44476 0.44680 0.45255 0.45937 0.46820 0.47005 0.47491 0.48015 0.48766 0.49213 0.50692 0.51842 0.51942 0.52297 0.53009 0.53300 0.53691 0.54235 0.55005 0.55617 0.56824 0.56888 0.57177 0.57560 0.57933 0.58928 0.59310 0.59420 0.60339 0.60799 0.61498 0.61978 0.62471 0.62713 0.63153 0.63540 0.64252 0.64726 0.65033 0.65525 0.66124 0.66880 0.67297 0.67893 0.68430 0.68986 0.69579 0.69866 0.70533 0.71031 0.71344 0.72045 0.72294 0.72471 0.73262 0.73797 0.73895 0.74438 0.74784 0.75808 0.76364 0.76822 0.77330 0.78038 0.78763 0.78899 0.80825 0.81361 0.81859 0.83019 0.83280 0.83535 0.84369 0.84630 0.84954 0.85691 0.85966 0.88543 0.88830 0.90117 0.90660 0.91000 0.91703 0.91904 0.92737 0.93181 0.93619 0.94326 0.95024 0.95845 0.96013 0.96331 0.96936 0.98097 0.99724 1.00315 1.01608 1.01955 1.02901 1.03811 1.03983 1.04782 1.04800 1.05476 1.05972 1.06582 1.07150 1.07784 1.08245 1.09371 1.10849 1.11320 1.11827 1.12553 1.13741 1.14910 1.15278 1.16272 1.16340 1.17461 1.19563 1.20050 1.21193 1.22481 1.24358 1.25787 1.26840 1.28215 1.30450 1.30880 1.32474 1.33469 1.34598 1.35986 1.37327 1.38137 1.39574 1.40958 1.41074 1.41685 1.42433 1.42692 1.43299 1.43756 1.43996 1.44783 1.46337 1.46586 1.47752 1.48268 1.48691 1.49471 1.50046 1.51115 1.51410 1.51636 1.52059 1.52508 1.52928 1.53292 1.54213 1.54568 1.55776 1.55964 1.56386 1.56675 1.57311 1.58361 1.58982 1.59580 1.59935 1.60138 1.61797 1.62718 1.63039 1.63844 1.65660 1.67058 1.67809 1.68385 1.69479 1.69956 1.71246 1.72321 1.73792 1.74309 1.74666 1.75573 1.75837 1.77233 1.78576 1.79517 1.80675 1.80881 1.81780 1.82908 1.83720 1.85239 1.86527 1.88298 1.89324 1.90829 1.91308 1.91591 1.92488 1.92621 1.92920 1.93373 1.94454 1.94581 1.96598 1.96720 1.97270 1.97941 1.99485 2.00048 2.00742 2.01239 2.01733 2.01875 2.02437 2.03572 2.04058 2.06126 2.06477 2.07234 2.08630 2.09536 2.10224 2.11619 2.12508 2.14432 2.15060 2.15561 2.17832 2.18568 2.19349 2.22396 2.22617 2.25163 2.26182 2.27893 2.30620 2.33044 2.33459 2.34335 2.37017 2.38032 2.40166 2.40972 2.42155 2.44404 2.46588 2.47325 2.48634 2.51097 2.54608 2.55820 2.56983 2.58439 2.61032 2.64447 2.65371 2.66085 2.68021 2.68761 2.70473 2.70905 2.71438 2.71769 2.71941 2.73230 2.73728 2.74033 2.75110 2.75377 2.76122 2.76414 2.76778 2.77105 2.78014 2.78175 2.78374 2.79038 2.79450 2.80238 2.82632 2.83948 2.84069 2.85525 2.86457 2.87035 2.87485 2.88184 2.89092 2.90908 2.92267 2.94237 2.94858 2.95631 2.97415 2.98510 3.01920 3.02706 3.03367 3.04805 3.07754 3.08712 3.09792 3.09974 3.12504 3.14620 3.16300 3.17407 3.18305 3.19009 3.24137 3.27125 3.31078 3.32979 3.34579 3.35144 3.35683 3.37660 3.39947 3.41375 3.42751 3.48473 3.49375 3.49979 3.51297 3.52703 3.57410 3.61075 3.62924 3.63980 3.65579 3.67369 3.70984 3.73785 3.74209 3.74745 3.74957 3.76254 3.77064 3.77363 3.77641 3.78297 3.79336 3.84084 3.85130 3.89457 3.90695 3.91867 3.94552 3.94689 3.95410 3.96681 3.96747 3.97730 3.99821 4.01226 4.03375 4.09069 4.09916 4.10757 4.11428 4.11956 4.15095 4.15570 4.16204 4.16624 4.19062 4.21046 4.31289 4.45031 4.52431 4.69332 4.82402 4.83364 4.84449 4.87019 4.90136 4.91271 4.92557 5.08365 5.10278 5.15993 5.20167 5.28034 5.51330 5.79255 5.90391 6.31298 6.31786 6.34453 6.34556 6.36328 6.37799 6.39107 6.40597 6.43094 6.46150 6.48636 6.70334 6.71505 6.73546 6.78018 23.49709 23.53209 23.64292 23.68170 23.86742 23.88043 23.90422 23.93207 23.94354 23.95294 23.97475 24.03698 24.04963 24.06656 24.08190 24.08479 24.13866 24.17268 24.17845 35.65790 35.69049 49.96480 50.04766 66.74681 66.76157 66.78430 66.80476 66.81207 1-A. Mulliken charges: 1 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 H C C C C C C H C O F F F H H C C C N C H C H H C O N F C C H C H C C F C H H 0.184660 0.312821 -0.480208 0.824153 0.106468 -0.236754 0.314891 0.174888 -1.137573 0.104186 -0.139316 -0.088839 -0.123979 0.175605 0.183342 0.053821 1.366760 -0.603232 0.102033 -0.100477 0.173480 -0.363101 0.171000 0.178473 -1.281584 -0.423010 0.021582 -0.208223 -0.227631 -0.040567 0.177386 -0.100298 0.178151 0.105860 -0.226442 -0.186374 0.480228 0.185211 0.392610 -0.00000 -2.9533 -0.3712 4.8800 5.7161 -191.8794 -149.1626 -148.3157 -12.3669 -8.4566 -9.6862 -28.7601 13.9566 14.8035 -12.3669 -8.4566 -9.6862 -79.6225 76.4081 5.0241 -61.7692 -13.0471 47.9372 -3.8550 -37.9267 -8.4239 23.2638 -13336.7685 -3515.8519 -1221.8132 177.9781 -320.7359 -59.9450 -58.0346 11.2000 -15.5775 -2930.1532 -2089.6863 -883.0561 -130.6808 20.4564 -10.6169 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS MLEIFERM 2023-02-06T00:00:00.000 0 Electronic spectrum CONF56 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1490.3042279 RMSD=5.031e-09 PG=C01 [X(C19H11F5N2O2)] 0 -2.3209366842 -0.3608022669 -1.1226461347 0 -2.5757858613 -0.6855938118 -0.122453701 0 -3.7072993513 -1.4568893433 0.1300500327 0 -4.6319952183 -1.8094473271 -0.99915373 0 -4.0235590204 -1.8691710736 1.4267728964 0 -3.1916622328 -1.5062820857 2.4812268543 0 -2.0555616273 -0.7320013652 2.2474703528 0 -1.3962173874 -0.437082738 3.0548100266 0 -1.7679428218 -0.334173749 0.9504513641 0 -0.5787924323 0.3617954318 0.7212135048 0 -4.0226852128 -1.7756118979 -2.2069612474 0 -5.6882831291 -0.9521906518 -1.0802962799 0 -5.1651871726 -3.0485206302 -0.8631866246 0 -3.4267188299 -1.8257756279 3.489421278 0 1.4287740658 4.2003098961 -0.5356806245 0 0.5238598611 3.6793055329 -0.2493326304 0 0.603084038 2.3145220366 0.034756824 0 -0.6108411104 1.6954464517 0.4052245927 0 -1.7708435918 2.3175407998 0.491378189 0 -1.81325688 3.6259100269 0.2032757081 0 -2.7865883299 4.0992635219 0.2818896381 0 -0.6912537771 4.3510551567 -0.1713719848 0 -0.7653690591 5.4075369685 -0.3951315855 0 -4.9061401953 -2.4698780749 1.6083279033 0 1.9573438679 1.6694785174 -0.0774207675 0 2.9594718472 2.3564236315 -0.2756934874 0 2.0224151444 0.3126386039 0.0319707567 0 6.7412730666 -2.5802227888 -0.2709488572 0 5.5839877842 -1.8708921674 -0.1922056102 0 4.8076027021 -1.9812259012 0.9492340045 0 5.1222999878 -2.6207526601 1.763876099 0 3.6331481882 -1.2371849952 1.0183157861 0 3.0114023873 -1.2856526192 1.9046253227 0 3.2352836322 -0.4132692176 -0.0367377463 0 4.0478653129 -0.3646002719 -1.1698751649 0 3.6561217289 0.3759359953 -2.230767106 0 5.2337915865 -1.0722759894 -1.2681762651 0 5.8474065397 -1.0127277962 -2.1576794172 0 1.1889936402 -0.185247773 0.3227876974 Gaussian 16 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H11F5N2O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3209,-.3608,-1.1226;-2.5758,-.6856,-.1225;-3.7073,-1.4569,.13;-4.632,-1.8094,-.9992;-4.0236,-1.8692,1.4268;-3.1917,-1.5063,2.4812;-2.0556,-.732,2.2475;-1.3962,-.4371,3.0548;-1.7679,-.3342,.9505;-.5788,.3618,.7212;-4.0227,-1.7756,-2.207;-5.6883,-.9522,-1.0803;-5.1652,-3.0485,-.8632;-3.4267,-1.8258,3.4894;1.4288,4.2003,-.5357;.5239,3.6793,-.2493;.6031,2.3145,.0348;-.6108,1.6954,.4052;-1.7708,2.3175,.4914;-1.8133,3.6259,.2033;-2.7866,4.0993,.2819;-.6913,4.3511,-.1714;-.7654,5.4075,-.3951;-4.9061,-2.4699,1.6083;1.9573,1.6695,-.0774;2.9595,2.3564,-.2757;2.0224,.3126,.032;6.7413,-2.5802,-.2709;5.584,-1.8709,-.1922;4.8076,-1.9812,.9492;5.1223,-2.6208,1.7639;3.6331,-1.2372,1.0183;3.0114,-1.2857,1.9046;3.2353,-.4133,-.0367;4.0479,-.3646,-1.1699;3.6561,.3759,-2.2308;5.2338,-1.0723,-1.2682;5.8474,-1.0127,-2.1577;1.189,-.1852,.3228; oldchk=/home/mleiferm/archivo/herbicides/group12/diflufenican/gaussian/octanol/ #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 CONF56 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 12 12 12 12 12 12 1 12 16 19 19 19 1 1 12 12 12 14 12 1 12 1 1 12 16 14 19 12 12 1 12 1 12 12 19 12 1 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 18.9984033 12.0000000 1.0078250 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 2 0 1 0 1 1 0 0 2 1 0 0 1 0 1 0 0 1 0 1 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 4.5500000 6.7500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 6.7500000 3.6000000 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 1359 A 1191 A 1191 1745 1359 100 100 2495.2988224988 39 39 39 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 -0.0379678409 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.082046 0.000000 2.166254 1.392472 0.000000 2.730351 2.501929 1.501486 0.000000 3.416670 2.428375 1.396956 2.501776 0.000000 3.880488 2.798568 2.407562 3.778825 1.391263 0.000000 3.400867 2.426794 2.781577 4.282460 2.416550 1.394589 0.000000 4.279260 3.398256 3.864625 5.365470 3.406509 2.166981 1.083286 0.000000 2.145750 1.388248 2.386347 3.765659 2.769640 2.396683 1.386813 2.139415 0.000000 2.637619 2.407651 3.666694 4.909421 4.164306 3.662574 2.388870 2.598473 1.396783 0.000000 2.464422 2.761671 2.379637 1.353219 3.634939 4.768883 4.980026 6.031271 4.138945 5.000311 0.000000 3.419145 3.267442 2.375701 1.362798 3.146038 4.384584 4.931448 5.982163 4.458133 5.574845 2.172927 0.000000 3.921850 3.582891 2.375973 1.355759 2.817462 4.178325 4.971139 6.031205 4.711500 5.930902 2.175164 2.171489 0.000000 4.963876 3.881977 3.391191 4.647608 2.147701 1.083413 2.149152 2.498057 3.379761 4.534217 5.727693 5.173021 4.843818 0.000000 5.933684 6.330822 7.669834 8.547802 8.391529 7.938221 6.649377 6.509809 5.743616 4.510466 8.259735 8.803259 9.804750 8.723013 0.000000 5.017770 5.355021 6.665369 7.567792 7.367085 6.939119 5.687448 5.616824 4.774920 3.628178 7.366105 7.793072 8.832085 7.738945 1.082733 0.000000 4.128782 4.373857 5.728179 6.744045 6.391152 5.914715 4.609317 4.548544 3.670947 2.383526 6.569036 7.176075 7.927262 6.731722 2.136202 1.396287 0.000000 3.080093 3.131901 4.427301 5.515998 5.039514 4.606679 3.372475 3.490673 2.399065 1.370949 5.523807 5.915841 6.697474 5.462641 3.364472 2.377328 1.412131 0.000000 3.175090 3.169154 4.257551 5.238311 4.845436 4.538705 3.530528 3.781465 2.691161 2.301901 5.394972 5.339254 6.492382 5.375617 3.851912 2.769245 2.417446 1.319102 0.000000 4.231983 4.390514 5.424722 6.239730 6.047999 5.781735 4.819630 4.981273 4.030209 3.527975 6.314052 6.133709 7.544588 6.566802 3.374427 2.381138 2.754422 2.283260 1.340385 0.000000 4.699121 4.806536 5.633968 6.321350 6.201860 6.035173 5.266785 5.495512 4.597823 4.363031 6.498960 5.982689 7.619695 6.767874 4.295103 3.378998 3.838783 3.244599 2.061591 1.085181 0.000000 5.075666 5.377889 6.551306 7.359786 7.235298 6.899038 5.792201 5.816484 4.936509 4.089444 7.264854 7.343083 8.674584 7.683581 2.156377 1.390621 2.421831 2.718674 2.395816 1.387475 2.158535 0.000000 6.018538 6.362248 7.486729 8.209781 8.178363 7.871546 6.807487 6.816131 5.981888 5.171126 8.092618 8.071596 9.543709 8.630953 2.508269 2.161054 3.409429 3.800535 3.368227 2.151826 2.501053 1.082458 0.000000 4.311577 3.407320 2.156078 2.703754 1.082941 2.151721 3.399194 4.306289 3.852573 5.247026 3.977302 3.184937 2.551532 2.478320 9.445598 8.411199 7.464460 6.103030 5.830698 6.978448 7.028909 8.213265 9.122144 0.000000 4.849559 5.108587 6.473438 7.508123 7.110263 6.568439 5.222608 5.049242 4.353034 2.963079 7.222488 8.144601 8.579475 7.343521 2.625737 2.474638 1.504222 2.613273 3.826604 4.257211 5.342083 3.770245 4.635427 8.190448 0.000000 5.998613 6.317945 7.691022 8.689548 8.337671 7.769013 6.407440 6.153695 5.575948 4.182306 8.339906 9.293975 9.775922 8.511775 2.410507 2.771808 2.377120 3.694276 4.792264 4.961849 6.030389 4.161398 4.816430 9.418629 1.231043 0.000000 4.544378 4.707841 5.997539 7.060286 6.577201 6.041021 4.757059 4.624574 3.953326 2.691422 6.776197 7.892515 7.985006 6.798518 3.973490 3.695842 2.453986 2.997585 4.315032 5.071439 6.125969 4.869718 5.823414 7.631001 1.362797 2.269315 0.000000 9.368824 9.508904 10.516432 11.422592 10.921056 10.362964 9.335023 9.048341 8.885005 7.951303 10.966236 12.561823 11.930375 10.867273 8.617909 8.822607 7.856803 8.531831 9.850145 10.579270 11.649091 10.163414 10.962181 11.798563 6.401827 6.218723 5.543287 0.000000 8.101477 8.245708 9.306087 10.247988 9.743000 9.181079 8.100111 7.830848 7.597240 6.618088 9.816134 11.344462 10.834288 9.733922 7.365003 7.510849 6.509885 7.172977 8.491396 9.224449 10.292428 8.836952 9.660799 10.660370 5.069511 4.976470 4.183642 1.359654 0.000000 7.598324 7.572424 8.570271 9.640111 8.844773 8.158481 7.095703 6.730915 6.778686 5.878350 9.379650 10.739717 10.192180 8.618629 7.199503 7.199210 6.080107 6.570647 7.871784 8.708169 9.751381 8.461144 9.351960 9.748333 4.744011 4.871472 3.722963 2.363625 1.384858 0.000000 8.297057 8.158652 9.054600 10.170488 9.182878 8.418943 7.437939 6.994712 7.305173 6.518067 10.005627 11.302306 10.626233 8.757581 8.090549 8.055395 6.911592 7.303726 8.574463 9.463520 10.483578 9.281632 10.187217 10.030781 5.640337 5.797409 4.605819 2.600621 2.145158 1.082437 0.000000 6.387714 6.336913 7.397260 8.527031 7.693595 6.985024 5.841870 5.484705 5.476479 4.515025 8.324908 9.559000 9.177783 7.502968 6.069639 5.953695 4.771090 5.194964 6.489751 7.346925 8.380514 7.165489 8.093029 8.647953 3.529540 3.878443 2.443213 3.623037 2.381748 1.392017 2.165108 0.000000 6.201094 5.973759 6.951215 8.193157 7.075275 6.233711 5.108639 4.633585 4.965672 4.123596 8.162328 9.203558 8.810511 6.652271 6.209315 5.956359 4.717803 4.925018 6.152247 7.091923 8.077579 7.056338 8.021949 8.011096 3.711111 4.245139 2.653199 4.507879 3.370074 2.150100 2.501638 1.083726 0.000000 5.661584 5.818078 7.022565 8.047958 7.546675 6.988595 5.771676 5.568576 5.100301 3.965147 7.697010 9.000527 8.842821 7.668849 4.979712 4.913877 3.791363 4.408479 5.726914 6.469956 7.531761 6.175323 7.072160 8.556790 2.443895 2.793630 1.415172 4.128257 2.768618 2.429571 3.417020 1.396521 2.140109 0.000000 6.368978 6.713634 7.938859 8.800949 8.611284 8.188085 7.004645 6.891390 6.190342 5.050726 8.258347 9.754275 9.600928 8.928241 5.300967 5.442351 4.527179 5.331817 6.618989 7.222359 8.291167 6.759709 7.555463 9.608581 3.114677 3.064006 2.450619 3.601596 2.363139 2.771516 3.853768 2.391981 3.372706 1.395227 0.000000 6.123393 6.663971 7.946866 8.659426 8.797477 8.522780 7.342034 7.356932 6.328103 5.162256 7.974572 9.508176 9.560997 9.366681 4.739223 4.964816 4.267523 5.186187 6.374312 6.811828 7.853988 6.240381 6.945225 9.805592 3.032491 2.868792 2.791592 4.700843 3.594529 4.122442 5.204517 3.627565 4.503111 2.369328 1.351795 0.000000 7.589552 7.902639 9.057929 9.896946 9.674520 9.232262 8.100014 7.940321 7.381828 6.308753 9.330507 10.924351 10.592843 9.909941 6.543307 6.767498 5.883153 6.679842 7.978208 8.596454 9.668196 8.106890 8.873562 10.632299 4.435113 4.232438 3.731127 2.353905 1.384969 2.434078 3.406399 2.795944 3.879589 2.438189 1.384518 2.347965 0.000000 8.259427 8.671755 9.834805 10.573306 10.536496 10.171913 9.052130 8.942679 8.253148 7.174495 9.899653 11.586050 11.273748 10.888535 7.023600 7.348273 6.586371 7.457322 8.726164 9.261578 10.326172 8.687328 9.383772 11.486726 5.162780 4.820085 4.602361 2.610707 2.160769 3.416444 4.300014 3.878178 4.961827 3.417738 2.152713 2.595276 1.082259 0.000000 3.799962 3.823892 5.062401 6.186232 5.587941 5.059065 3.811887 3.769706 3.026485 1.892899 6.007536 7.060721 7.069687 5.832984 4.475218 3.962890 2.583622 2.604460 3.879821 4.853114 5.844995 4.935339 5.967762 6.634968 2.047080 3.154816 1.013438 6.075873 4.735250 4.088068 4.845546 2.750313 2.652221 2.090109 3.230071 3.594759 4.436032 5.342120 0.000000 C19H11F5N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 383.2075159999998 AuxInfo=1/0/N:2;3;4;5;6;7;9;16;17;18;20;22;25;29;30;32;34;35;37;11;12;13;28;36;19;27;10;26;1;8;14;15;21;23;24;31;33;38;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0H0C0C0C0N0C0H0C0H0H0C0O0N0F0C0C0H0C0H0C0C0F0C0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3423,-.1863,-1.1358;-2.6418,-.4858,-.1401;-3.8146,-1.2013,.0868;-4.7202,-1.5264,-1.0659;-4.1883,-1.5815,1.378;-3.3727,-1.2428,2.4531;-2.1957,-.5243,2.245;-1.548,-.249,3.0686;-1.8513,-.1573,.9528;-.625,.4807,.7518;-4.0739,-1.5364,-2.2548;-5.733,-.6231,-1.1896;-5.3135,-2.738,-.9316;-3.6523,-1.5378,3.4573;1.5935,4.2068,-.4887;.6575,3.7314,-.224;.6654,2.3683,.0786;-.5863,1.8101,.4191;-1.7186,2.4855,.4622;-1.6922,3.7905,.1574;-2.6447,4.3087,.2005;-.5273,4.4587,-.1913;-.5461,5.5144,-.4298;-5.1026,-2.1389,1.5396;1.9913,1.6608,.0157;3.0294,2.2987,-.16;1.9907,.304,.1432;6.5787,-2.8046,.0194;5.4534,-2.0423,.0542;4.6388,-2.1019,1.1726;4.8992,-2.7442,2.004;3.4982,-1.3043,1.1968;2.8485,-1.3126,2.0641;3.1705,-.4773,.1203;4.0181,-.4807,-.9879;3.6928,.2627,-2.0691;5.1727,-1.2429,-1.0414;5.8149,-1.2232,-1.9124;1.1269,-.1515,.4142; 0.2423604 0.0854413 0.0724659 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= 1191 RedAO= T EigKep= 1.01D-06 NBF= 1191 NBsUse= 1186 1.00D-06 EigRej= 9.83D-07 NBFU= 1186 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= 1287 1287 1287 1287 1287 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1490.30785141495 -1490.40363531182 -0.095783896872 -1490.40363690864 -0.000001596820 -1490.40431144518 -0.000674536537 -1490.40436229369 -0.000050848514 -1490.40436600152 -0.000003707823 -1490.40436690853 -0.000000907016 -1490.40436696476 -0.000000056230 -1490.40436697262 -0.000000007855 -1490.40436697321 -0.000000000593 -1490.40436697301 0.000000000205 -1490.40436697298 0.000000000021 -1490.40436697 12 1.484399870366e+03 -8.489099930232e+03 3.019031764197e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320904242 LenY= 11319056002 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. PT18891S Mon Feb 6 13:50:19 2023 -24.72173 -24.72034 -24.71694 -24.70444 -24.70183 -19.19018 -19.10459 -14.35519 -14.32717 -10.43474 -10.29506 -10.29256 -10.27656 -10.27278 -10.25466 -10.23222 -10.22336 -10.21368 -10.20807 -10.20206 -10.19908 -10.19689 -10.19502 -10.19384 -10.19318 -10.19249 -10.18932 -10.18459 -1.32071 -1.24116 -1.23632 -1.23626 -1.23135 -1.11301 -1.05516 -0.96245 -0.95028 -0.88732 -0.87687 -0.82818 -0.80622 -0.78841 -0.77495 -0.76678 -0.75696 -0.71747 -0.67953 -0.67207 -0.65176 -0.64611 -0.64065 -0.62194 -0.60761 -0.60210 -0.59771 -0.58676 -0.57469 -0.56161 -0.54847 -0.53633 -0.53248 -0.51506 -0.50915 -0.50181 -0.49613 -0.49035 -0.48380 -0.48127 -0.48088 -0.47651 -0.46039 -0.45722 -0.45562 -0.45139 -0.44838 -0.44436 -0.43758 -0.43601 -0.43092 -0.42417 -0.42112 -0.41571 -0.41077 -0.39856 -0.39312 -0.38693 -0.38531 -0.38035 -0.37561 -0.37089 -0.35767 -0.30706 -0.30209 -0.30099 -0.28234 -0.28134 -0.27215 -0.27164 -0.25834 -0.24869 -0.06828 -0.04521 -0.03529 -0.03222 -0.02654 -0.01751 -0.00047 0.01120 0.01383 0.01788 0.02323 0.02722 0.03188 0.03413 0.03760 0.03984 0.04112 0.04430 0.04925 0.05374 0.05463 0.05659 0.06096 0.06896 0.07381 0.07634 0.07777 0.08015 0.08457 0.08833 0.09362 0.09881 0.10144 0.10544 0.11108 0.11212 0.11247 0.11520 0.11916 0.12091 0.12244 0.12740 0.12870 0.12976 0.13395 0.13565 0.14087 0.14383 0.14456 0.14677 0.14856 0.15118 0.15436 0.15747 0.16008 0.16298 0.16591 0.16882 0.17150 0.17265 0.17704 0.17818 0.18057 0.18401 0.18634 0.18873 0.19022 0.19502 0.19664 0.19734 0.19862 0.20021 0.20332 0.20504 0.20930 0.21069 0.21492 0.21554 0.22053 0.22204 0.22297 0.22355 0.22874 0.23014 0.23323 0.23688 0.23730 0.23947 0.24414 0.24732 0.24937 0.25088 0.25617 0.26025 0.26145 0.26609 0.26811 0.26993 0.27116 0.27441 0.27590 0.28125 0.28378 0.28490 0.28740 0.28843 0.29219 0.29430 0.30276 0.30353 0.30737 0.30885 0.31520 0.31702 0.31987 0.32691 0.32971 0.33059 0.33541 0.33751 0.33929 0.34185 0.34271 0.35036 0.35155 0.35394 0.35544 0.35936 0.36430 0.36580 0.36755 0.36957 0.37298 0.37556 0.37782 0.37919 0.38231 0.38571 0.38851 0.39075 0.39273 0.39485 0.39651 0.40242 0.40793 0.41206 0.41339 0.41826 0.42090 0.42369 0.42479 0.43225 0.43294 0.43557 0.43651 0.44074 0.44374 0.45016 0.45345 0.45610 0.45741 0.46253 0.46722 0.46870 0.46915 0.47851 0.48230 0.48496 0.48890 0.49412 0.49844 0.50026 0.50932 0.51150 0.51350 0.51452 0.51975 0.52515 0.52987 0.53293 0.53625 0.54069 0.54819 0.55025 0.55330 0.55450 0.56130 0.56397 0.56642 0.56973 0.57357 0.57444 0.57589 0.57775 0.58230 0.58684 0.58922 0.59040 0.59526 0.59822 0.60171 0.60477 0.60778 0.61320 0.61505 0.61814 0.62293 0.62795 0.63010 0.63187 0.63872 0.64397 0.64626 0.64998 0.65186 0.65862 0.65985 0.66428 0.66630 0.67004 0.67354 0.67990 0.68362 0.68665 0.69030 0.69284 0.69850 0.70097 0.70486 0.71579 0.71739 0.72219 0.72713 0.73188 0.73403 0.73652 0.74161 0.74385 0.75012 0.75271 0.75617 0.76254 0.76727 0.77035 0.77287 0.77431 0.78747 0.78892 0.79276 0.79464 0.79805 0.80407 0.81005 0.81280 0.81587 0.82175 0.82594 0.83069 0.83356 0.83714 0.84125 0.85126 0.85413 0.85521 0.86716 0.87224 0.88120 0.88429 0.88985 0.89460 0.89773 0.90938 0.91403 0.92329 0.92856 0.93273 0.93625 0.94352 0.95295 0.95744 0.96081 0.96825 0.97208 0.97667 0.98337 0.98964 0.99154 0.99796 1.00172 1.00492 1.01589 1.02044 1.02704 1.03054 1.04275 1.05383 1.05643 1.06220 1.07017 1.07605 1.08487 1.09235 1.09838 1.10313 1.10394 1.11403 1.11690 1.12392 1.12574 1.13068 1.13550 1.14115 1.14569 1.14741 1.15541 1.16001 1.16187 1.16581 1.16823 1.16993 1.17161 1.17948 1.18500 1.18696 1.19012 1.19643 1.19911 1.20624 1.20699 1.21395 1.21861 1.22053 1.22423 1.22813 1.23135 1.23439 1.23682 1.24457 1.24768 1.25152 1.25370 1.25967 1.26238 1.26503 1.26995 1.27609 1.28019 1.28660 1.28928 1.29379 1.29571 1.29810 1.30140 1.30442 1.31032 1.31353 1.31616 1.32195 1.32439 1.32888 1.33125 1.33558 1.33751 1.34358 1.34674 1.34965 1.35325 1.35578 1.36410 1.36609 1.37338 1.37662 1.38144 1.38413 1.38738 1.38928 1.39178 1.39446 1.39804 1.40503 1.40968 1.41418 1.42017 1.42316 1.42641 1.43115 1.43455 1.43824 1.43839 1.44487 1.44671 1.45102 1.45322 1.45750 1.46439 1.47075 1.47399 1.47554 1.47953 1.48350 1.48529 1.49153 1.49943 1.50427 1.50533 1.51102 1.51898 1.52339 1.52454 1.53078 1.53614 1.53953 1.54671 1.54906 1.55508 1.55749 1.56107 1.56911 1.57380 1.58037 1.59085 1.59472 1.59736 1.60506 1.60618 1.61725 1.62505 1.63162 1.63981 1.64409 1.65481 1.65621 1.66047 1.66529 1.67828 1.68406 1.69495 1.70163 1.71136 1.71422 1.72245 1.72713 1.73108 1.74482 1.75366 1.75769 1.76341 1.76814 1.77466 1.78536 1.79044 1.79934 1.80698 1.81810 1.82836 1.83304 1.84284 1.84734 1.85408 1.86036 1.86826 1.87295 1.88049 1.89311 1.90403 1.90828 1.91758 1.92632 1.93709 1.94057 1.95649 1.96117 1.97236 1.97942 1.98266 1.99713 1.99850 2.00720 2.01071 2.01724 2.02497 2.03078 2.04001 2.04523 2.05016 2.06619 2.07124 2.08057 2.08568 2.08961 2.10524 2.10706 2.12024 2.13113 2.13448 2.14314 2.16006 2.16849 2.17414 2.18589 2.19876 2.20122 2.20379 2.21750 2.23382 2.23866 2.24893 2.25410 2.26913 2.29309 2.29743 2.30355 2.32083 2.33803 2.34088 2.34478 2.35821 2.37642 2.38218 2.38916 2.39676 2.40788 2.41640 2.42757 2.43503 2.45175 2.45883 2.46969 2.48242 2.50093 2.51035 2.51833 2.52293 2.53471 2.53872 2.54542 2.55737 2.56550 2.59515 2.60492 2.62020 2.62854 2.62990 2.63841 2.66081 2.66633 2.67328 2.68725 2.69352 2.70323 2.70763 2.71711 2.71943 2.73034 2.74268 2.74930 2.76691 2.77434 2.78603 2.79348 2.80471 2.80780 2.81023 2.81330 2.81757 2.82254 2.83045 2.83660 2.84228 2.84477 2.84879 2.85533 2.86261 2.87011 2.87065 2.87887 2.88705 2.89231 2.89976 2.90446 2.90561 2.90895 2.91396 2.92157 2.92869 2.93723 2.95095 2.95754 2.96285 2.96645 2.97725 2.99620 3.00189 3.00303 3.01209 3.02016 3.03384 3.04166 3.04796 3.05563 3.07175 3.07533 3.08191 3.09009 3.10748 3.11003 3.12636 3.13652 3.14433 3.15228 3.15963 3.16411 3.16920 3.18527 3.18986 3.19625 3.20399 3.20775 3.22354 3.22400 3.23444 3.23479 3.24600 3.25388 3.25656 3.26316 3.27090 3.27352 3.28367 3.28711 3.28740 3.29339 3.31484 3.31725 3.31929 3.33482 3.34482 3.34897 3.36099 3.36962 3.37419 3.38363 3.38502 3.39312 3.39630 3.40564 3.40813 3.41070 3.41789 3.42256 3.43069 3.43409 3.44419 3.45496 3.47115 3.47210 3.47557 3.49319 3.49736 3.50823 3.52152 3.52675 3.53855 3.55901 3.56141 3.56862 3.57975 3.58226 3.59589 3.60240 3.60974 3.61380 3.62341 3.63498 3.64544 3.64980 3.65817 3.66177 3.67516 3.68461 3.68632 3.69834 3.70558 3.71071 3.71524 3.72869 3.73189 3.73435 3.75510 3.76495 3.78296 3.79288 3.80298 3.81014 3.82228 3.82796 3.84109 3.85005 3.85477 3.86260 3.87696 3.90413 3.91801 3.92923 3.93534 3.95304 3.97631 3.99279 4.00696 4.03300 4.05332 4.06522 4.08885 4.09447 4.11179 4.11530 4.12460 4.13183 4.15168 4.15956 4.17230 4.17786 4.19022 4.20419 4.20827 4.22335 4.23458 4.24186 4.24920 4.25726 4.26795 4.27222 4.28224 4.28751 4.30373 4.31035 4.31840 4.32883 4.33019 4.33268 4.34112 4.35249 4.35754 4.36925 4.37062 4.37786 4.38727 4.39642 4.40158 4.41221 4.42055 4.43147 4.44260 4.44436 4.45265 4.46577 4.46883 4.48240 4.48710 4.49536 4.50746 4.51438 4.54447 4.55576 4.56609 4.57880 4.60101 4.61163 4.62228 4.63046 4.64395 4.64759 4.66127 4.66866 4.67443 4.68629 4.69380 4.69587 4.70194 4.70616 4.70970 4.71715 4.71933 4.72794 4.73669 4.73976 4.74356 4.74837 4.76627 4.77297 4.78442 4.79267 4.80442 4.81586 4.82449 4.83114 4.84417 4.85264 4.86141 4.88550 4.90906 4.91054 4.92059 4.92555 4.93637 4.94749 4.95692 4.97384 4.98576 4.99777 5.02285 5.05545 5.09838 5.12175 5.14537 5.15985 5.17402 5.18153 5.18817 5.19942 5.22945 5.25468 5.26019 5.31227 5.34149 5.35860 5.38822 5.39435 5.41886 5.42739 5.44814 5.49969 5.53732 5.58012 5.59592 5.61765 5.66204 5.68312 5.69876 5.70052 5.75911 5.80034 5.83450 5.84139 5.87992 5.89537 5.90725 5.92241 5.94764 5.97943 5.99025 6.02207 6.04008 6.06539 6.13024 6.13537 6.24732 6.29038 6.31013 6.37826 6.39853 6.43321 6.47296 6.47401 6.48253 6.50011 6.51484 6.51905 6.52802 6.53229 6.58532 6.59005 6.59687 6.60774 6.61654 6.61914 6.62200 6.63506 6.63899 6.64556 6.66136 6.66804 6.67835 6.71925 6.72179 6.72429 6.73405 6.74228 6.74416 6.74994 6.75687 6.76323 6.77721 6.81909 6.82705 6.83266 6.84345 6.85274 6.85846 6.87589 6.89508 6.91162 6.91887 6.92599 6.93815 6.94838 7.04268 7.05919 7.07805 7.08614 7.09865 7.11066 7.11852 7.14596 7.15384 7.16620 7.17043 7.18116 7.19098 7.22550 7.23601 7.25682 7.26186 7.27138 7.27271 7.30231 7.30605 7.32047 7.32236 7.32675 7.33758 7.34262 7.34567 7.35535 7.35677 7.37338 7.37746 7.39056 7.40138 7.40620 7.43840 7.44188 7.45419 7.46066 7.46418 7.46965 7.47730 7.48049 7.51700 7.52155 7.54020 7.54418 7.58315 7.58876 7.59464 7.59692 7.61016 7.63157 7.63331 7.64377 7.64791 7.67329 7.69910 7.71247 7.71850 7.72017 7.73173 7.75064 7.76571 7.76975 7.83404 7.85423 7.86003 7.90661 7.91957 7.94804 7.95480 7.96438 7.96624 7.98600 7.99158 8.00996 8.02273 8.08616 8.08765 8.10004 8.13117 8.15496 8.18348 8.19612 8.22884 8.26987 8.28310 8.28869 8.29915 8.32866 8.33922 8.41106 8.41746 8.42837 8.45833 8.48520 8.52356 8.63460 8.81054 8.86838 8.87720 8.92990 8.97160 9.08918 9.12036 9.36418 9.38891 10.40183 10.42076 10.55883 10.66732 10.71132 10.85179 11.17134 11.23038 11.37348 11.49280 14.43623 14.45801 14.49009 14.61904 14.62323 14.67434 14.85882 15.04391 15.10137 15.14072 19.28486 19.29350 19.31206 19.32237 19.33740 19.34359 19.35015 19.35126 19.35427 19.36566 19.37004 19.37174 19.38718 19.39613 19.39844 19.44555 19.45377 19.45759 19.47250 19.50006 19.61568 19.73026 19.76406 19.84151 19.85631 24.06125 24.10106 24.34032 24.41296 24.94328 24.96663 24.97720 25.00290 25.00642 25.13654 25.21429 25.38224 25.39676 25.39890 25.41377 25.42886 25.67637 25.80816 25.80986 36.16500 36.37307 50.31282 50.45584 66.95844 67.01554 67.02868 67.04645 67.04758 1-A. Mulliken charges: 1 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 H C C C C C C H C O F F F H H C C C N C H C H H C O N F C C H C H C C F C H H 0.176315 -0.364785 0.557531 1.599972 -0.536514 0.072121 -0.488473 0.169769 0.488098 -0.605197 -0.533128 -0.464151 -0.503961 0.159374 0.179838 0.198915 0.991692 0.015583 -0.940496 0.119047 0.161311 -0.223106 0.158470 0.159082 0.312655 -0.887047 -0.817002 -0.567400 0.527501 -0.330394 0.169910 0.385591 0.168365 0.369586 0.476630 -0.595561 -0.303676 0.178387 0.365148 -0.00000 -2.9050 -0.4729 4.6929 5.5395 -189.9793 -148.8877 -147.8521 -12.3634 -8.2968 -9.3852 -27.7396 13.3520 14.3876 -12.3634 -8.2968 -9.3852 -76.6846 71.1139 2.5645 -60.5768 -15.8904 45.2465 -3.8062 -37.2378 -9.0208 22.6344 -13200.0588 -3517.5195 -1220.0050 156.7722 -308.4372 -57.6678 -53.8521 14.1307 -12.8747 -2902.5028 -2085.2625 -881.2466 -126.3586 20.9139 -8.6801 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS MLEIFERM 2023-02-06T00:00:00.000 0 Single Point CONF56 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1490.404367 RMSD=3.068e-09 Dipole=-1.0761745,-0.2603508,1.8771812 Quadrupole=-20.0528271,9.1922337,10.8605933,-10.7020886,-5.0299719,-6.9469982 PG=C01 [X(C19H11F5N2O2)] 0 -2.3209366842 -0.3608022669 -1.1226461347 0 -2.5757858613 -0.6855938118 -0.122453701 0 -3.7072993513 -1.4568893433 0.1300500327 0 -4.6319952183 -1.8094473271 -0.99915373 0 -4.0235590204 -1.8691710736 1.4267728964 0 -3.1916622328 -1.5062820857 2.4812268543 0 -2.0555616273 -0.7320013652 2.2474703528 0 -1.3962173874 -0.437082738 3.0548100266 0 -1.7679428218 -0.334173749 0.9504513641 0 -0.5787924323 0.3617954318 0.7212135048 0 -4.0226852128 -1.7756118979 -2.2069612474 0 -5.6882831291 -0.9521906518 -1.0802962799 0 -5.1651871726 -3.0485206302 -0.8631866246 0 -3.4267188299 -1.8257756279 3.489421278 0 1.4287740658 4.2003098961 -0.5356806245 0 0.5238598611 3.6793055329 -0.2493326304 0 0.603084038 2.3145220366 0.034756824 0 -0.6108411104 1.6954464517 0.4052245927 0 -1.7708435918 2.3175407998 0.491378189 0 -1.81325688 3.6259100269 0.2032757081 0 -2.7865883299 4.0992635219 0.2818896381 0 -0.6912537771 4.3510551567 -0.1713719848 0 -0.7653690591 5.4075369685 -0.3951315855 0 -4.9061401953 -2.4698780749 1.6083279033 0 1.9573438679 1.6694785174 -0.0774207675 0 2.9594718472 2.3564236315 -0.2756934874 0 2.0224151444 0.3126386039 0.0319707567 0 6.7412730666 -2.5802227888 -0.2709488572 0 5.5839877842 -1.8708921674 -0.1922056102 0 4.8076027021 -1.9812259012 0.9492340045 0 5.1222999878 -2.6207526601 1.763876099 0 3.6331481882 -1.2371849952 1.0183157861 0 3.0114023873 -1.2856526192 1.9046253227 0 3.2352836322 -0.4132692176 -0.0367377463 0 4.0478653129 -0.3646002719 -1.1698751649 0 3.6561217289 0.3759359953 -2.230767106 0 5.2337915865 -1.0722759894 -1.2681762651 0 5.8474065397 -1.0127277962 -2.1576794172 0 1.1889936402 -0.185247773 0.3227876974