Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization dithiopyr CONF33 octanol EM64L-G16RevC.01 25-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 103 103 662 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C15H16F5NO2S2)] C1[X(C15H16F5NO2S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 385.2880159999998 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;6;7;10;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0F0F0F0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8872,1.0385,-1.6812;-3.2279,1.203,-1.1888;2.5421,-2.5184,-1.3442;3.4687,-1.5356,.3291;2.31,-3.315,.6405;-1.9792,-3.704,.2339;-3.2692,-2.1149,-.518;2.9017,1.2848,.9357;-3.3425,.3587,1.2916;.0236,-2.1031,.2182;-.7476,2.8571,1.3387;-.2217,2.1829,.0605;-.1482,.6795,.1092;1.0876,.0181,.0545;-1.2904,-.1212,.204;-.8087,4.3615,1.108;.0991,2.5224,2.5583;1.1105,-1.3675,.0997;-1.1461,-1.5077,.2764;2.3534,.8257,-.0313;-2.6758,.4578,.2921;2.3726,-2.1887,-.0602;-2.3443,-2.4224,.4334;4.3804,2.0194,-1.4363;-4.8649,1.7747,-.7008;.7612,2.6015,-.1577;-.8504,2.4771,-.7818;-1.767,2.5147,1.5327;.1839,4.7718,.9072;-1.2064,4.875,1.9847;-1.4499,4.6111,.2605;-.3153,2.9962,3.4496;.1396,1.4494,2.7538;1.1236,2.8813,2.4429;-2.8119,-2.3419,1.4157;4.7472,2.2795,-2.4278;5.144,1.4451,-.9162;4.1611,2.9352,-.8917;-4.8048,2.4929,.114;-5.2898,2.2687,-1.5731;-5.5063,.9415,-.4228; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4807275/Gau-25515.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4807275/" chk=/home/apulgar/almacen/pesticidas/3_herbicides/dithiopyr/gaussian/octanol/CO #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 dithiopyr CONF33 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 40 41 32 32 19 19 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 2 2 3 4 5 6 7 8 9 10 10 11 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 23 24 24 24 25 25 25 20 24 21 25 22 22 22 23 23 20 21 18 19 12 16 17 28 13 26 27 14 15 18 20 19 21 29 30 31 32 33 34 22 23 35 36 37 38 39 40 41 1.7471 1.8033 1.7473 1.8013 1.3365 1.334 1.3279 1.3475 1.3621 1.2027 1.2055 1.3177 1.3138 1.5378 1.5232 1.5219 1.0928 1.506 1.0904 1.0915 1.4027 1.3982 1.3865 1.5039 1.3959 1.5041 1.0926 1.0911 1.0917 1.0912 1.0915 1.0916 1.5143 1.5156 1.0909 1.0887 1.0879 1.0879 1.0879 1.0888 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 20 21 18 12 12 12 16 16 17 11 11 11 13 13 26 12 12 14 13 13 18 13 13 19 11 11 11 29 29 30 11 11 11 32 32 33 10 10 14 10 10 15 1 1 8 2 2 9 3 3 3 4 4 5 6 6 6 7 7 19 1 1 1 36 36 37 2 2 2 39 39 40 1 2 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 25 19 16 17 28 17 28 28 13 26 27 26 27 27 14 15 15 18 20 20 19 21 21 29 30 31 30 31 31 32 33 34 33 34 34 14 22 22 15 23 23 8 14 14 9 15 15 4 5 18 5 18 18 7 19 35 19 35 35 36 37 38 37 38 38 39 40 41 40 41 41 101.0119 101.1232 119.035 108.7174 112.2964 109.2177 111.1524 107.3954 107.9268 115.3114 107.8343 109.0428 110.2241 108.7963 105.1437 120.8294 122.2754 116.8946 118.9761 119.3722 121.6456 119.202 122.4123 118.3307 111.2365 110.9623 111.5258 107.5847 107.7626 107.5845 110.3515 112.356 111.4153 107.136 107.4597 107.8985 123.1767 113.2169 123.5213 122.6748 115.7851 121.5399 124.9932 112.1099 122.8804 124.263 113.9297 121.7524 107.2757 107.6802 109.9304 107.4588 112.8637 111.4058 107.1722 110.1483 108.6426 109.1639 108.7389 112.8085 106.5789 111.0415 111.0382 108.9684 108.8251 110.275 111.239 106.358 111.2257 108.7843 110.3023 108.7967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 20 20 20 25 25 21 21 21 19 19 18 18 16 16 16 17 17 17 28 28 28 12 12 12 17 17 17 28 28 28 12 12 12 16 16 16 28 28 28 11 11 26 26 27 27 12 12 15 15 12 12 14 14 13 13 20 20 13 13 18 18 13 13 21 21 13 13 19 19 10 10 10 14 14 14 10 10 10 15 15 15 1 1 1 1 1 2 2 2 2 2 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 24 24 24 21 21 25 25 25 18 18 19 19 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 8 14 36 37 38 9 15 39 40 41 14 22 15 23 13 26 27 13 26 27 13 26 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 18 20 18 20 19 21 19 21 10 22 10 22 1 8 1 8 10 23 10 23 2 9 2 9 3 4 5 3 4 5 6 7 35 6 7 35 1.4283 179.9806 -175.2683 66.1832 -56.8938 3.1668 -179.4941 61.2043 179.5067 -62.1833 1.1006 -175.6481 0.6753 -179.1182 -177.9054 58.462 -55.2015 58.678 -64.9546 -178.6181 -61.008 175.3594 61.6959 -61.9607 178.3051 58.3785 62.138 -57.5962 -177.5229 179.9826 60.2484 -59.6783 -178.6173 -59.1221 62.0931 59.3403 178.8355 -59.9493 -58.1819 61.3133 -177.4714 -114.4504 65.8304 7.9128 -171.8064 122.7144 -57.0047 -179.8832 1.001 -0.1495 -179.2652 -178.499 -1.2429 1.7714 179.0274 -1.3521 175.0634 177.7427 -5.8418 -94.5444 84.0435 86.3643 -95.0478 -2.1383 177.6435 -179.5067 0.2752 70.23 -112.3561 -112.4911 64.9227 84.6155 -155.6672 -34.668 -92.1203 27.5969 148.5962 -11.3985 -128.8147 110.181 168.8055 51.3893 -69.615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 687 A 662 A 1056 687 2826.9194303416 41 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= 662 RedAO= T EigKep= 1.07D-06 NBF= 662 NBsUse= 657 1.00D-06 EigRej= 8.86D-07 NBFU= 657 Berny optimization. local minimum Step number 16 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00204 0.00265 0.00325 0.00356 0.00437 0.00480 0.00839 0.00944 0.01092 0.01192 0.01526 0.01634 0.01784 0.01835 0.01935 0.02102 0.02343 0.02373 0.02705 0.03703 0.04588 0.04734 0.05086 0.05364 0.05508 0.05547 0.05628 0.05658 0.05992 0.06100 0.07284 0.09607 0.09761 0.09883 0.10061 0.10314 0.10337 0.10699 0.11426 0.13211 0.14631 0.15736 0.15999 0.15999 0.16000 0.16001 0.16003 0.16007 0.16016 0.16034 0.16081 0.16146 0.16526 0.16791 0.17077 0.21243 0.21720 0.21877 0.23209 0.24017 0.24258 0.24738 0.24986 0.24995 0.25004 0.25008 0.25035 0.25127 0.25232 0.25333 0.25407 0.25933 0.26574 0.26968 0.28264 0.28721 0.29980 0.30220 0.30523 0.30762 0.31203 0.31744 0.31963 0.33084 0.34100 0.34513 0.34591 0.34627 0.34648 0.34656 0.34698 0.34711 0.34757 0.34946 0.34962 0.35039 0.35061 0.35068 0.35084 0.35181 0.35665 0.38294 0.41224 0.44147 0.46407 0.49398 0.53177 0.53547 0.55028 0.56537 0.58277 0.59091 0.61629 0.63915 1.02898 1.03480 -5.10578245e-09 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 A66 A67 A68 A69 A70 A71 A72 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 3.34901 3.44749 3.34314 3.44678 2.56150 2.54953 2.54079 2.57553 2.61503 2.28839 2.29669 2.51111 2.50010 2.93005 2.89446 2.89413 2.06817 2.85660 2.06147 2.06246 2.66617 2.65421 2.63419 2.85804 2.65255 2.85686 2.07052 2.06743 2.06845 2.06736 2.06703 2.06788 2.88083 2.87906 2.05977 2.06106 2.05918 2.05916 2.05908 2.06086 2.05901 1.73974 1.73618 2.06722 1.90232 1.95542 1.89289 1.94176 1.88214 1.88724 1.99384 1.88704 1.89944 1.91968 1.90460 1.85400 2.10940 2.13205 2.04112 2.07453 2.07236 2.13630 2.08019 2.14235 2.05948 1.93476 1.93171 1.94463 1.88135 1.88487 1.88427 1.92558 1.95436 1.93572 1.87918 1.88601 1.88051 2.15592 1.96738 2.15961 2.14698 2.02842 2.10760 2.16909 1.96806 2.14543 2.15350 2.01442 2.11406 1.86727 1.86929 1.93322 1.86867 1.97340 1.94674 1.86211 1.93805 1.89390 1.90688 1.88177 1.97682 1.85543 1.91811 1.91990 1.92013 1.91999 1.92898 1.91930 1.85346 1.92065 1.91963 1.92887 1.92058 0.02464 3.13000 -3.14095 1.06488 -1.06280 0.03573 3.12509 1.04786 3.12412 -1.08094 0.00645 -3.11098 -0.00837 -3.12953 -3.09314 1.04670 -0.96000 1.03336 -1.10999 -3.11668 -1.04838 3.09145 1.08476 -1.08561 3.11089 1.01405 1.07918 -1.00751 -3.10435 -3.13718 1.05932 -1.03752 -3.13009 -1.03739 1.06396 1.01873 3.11143 -1.07041 -1.04503 1.04767 -3.13417 -1.95641 1.14620 0.16911 -3.01148 2.19646 -0.98412 3.07451 -0.06493 -0.03006 3.11369 -3.07567 0.01299 0.02838 3.11704 0.01335 3.12814 -3.13048 -0.01569 -1.63926 1.46666 1.50458 -1.67269 -0.00964 3.11063 -3.10081 0.01945 1.21658 -1.97596 -1.97735 1.11329 1.40081 -2.78674 -0.67955 -1.71656 0.37907 2.48627 -0.10957 -2.15878 2.02656 3.05196 1.00275 -1.09510 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 0.00001 0.00004 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00000 0.00001 0.00001 0.00003 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00000 -0.00001 0.00001 0.00001 -0.00006 0.00004 -0.00001 0.00006 -0.00005 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00003 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00000 0.00001 0.00002 0.00001 0.00013 0.00009 -0.00012 -0.00011 -0.00012 0.00006 0.00005 0.00002 0.00001 0.00000 -0.00005 -0.00008 -0.00006 0.00000 0.00013 0.00013 0.00015 0.00012 0.00011 0.00013 0.00013 0.00013 0.00015 0.00005 0.00004 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 0.00003 -0.00003 -0.00003 -0.00002 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 -0.00005 -0.00003 -0.00006 -0.00002 -0.00005 -0.00007 -0.00017 -0.00008 -0.00017 0.00009 0.00013 0.00012 0.00015 0.00003 -0.00001 0.00000 -0.00004 0.00012 0.00006 0.00021 0.00015 -0.00007 -0.00008 -0.00016 -0.00018 -0.00044 -0.00042 -0.00042 -0.00047 -0.00045 -0.00045 -0.00037 -0.00036 -0.00038 -0.00031 -0.00030 -0.00033 0.00004 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00025 -0.00023 0.00010 0.00009 0.00010 -0.00016 -0.00013 -0.00005 -0.00004 -0.00004 -0.00001 -0.00004 0.00004 -0.00003 0.00004 0.00005 0.00005 0.00006 0.00007 0.00007 0.00005 0.00005 0.00005 0.00013 0.00013 0.00013 0.00011 0.00011 0.00011 0.00012 0.00012 0.00012 0.00014 0.00015 0.00014 0.00016 0.00017 0.00016 0.00015 0.00016 0.00015 0.00007 0.00013 0.00006 0.00013 0.00006 0.00013 0.00005 0.00002 -0.00001 -0.00005 -0.00002 0.00003 0.00004 0.00010 -0.00000 0.00003 0.00003 0.00007 0.00005 0.00006 0.00001 0.00003 -0.00006 0.00002 -0.00011 -0.00004 0.00009 0.00012 0.00014 0.00017 -0.00006 -0.00006 -0.00007 -0.00010 -0.00010 -0.00010 0.00006 0.00005 0.00008 -0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00000 0.00002 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00000 0.00003 0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00004 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00007 0.00005 0.00000 0.00005 -0.00005 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00003 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00011 -0.00014 -0.00002 -0.00001 -0.00002 -0.00010 -0.00008 -0.00003 -0.00004 -0.00004 -0.00006 -0.00013 -0.00001 -0.00003 0.00018 0.00017 0.00019 0.00018 0.00018 0.00020 0.00018 0.00018 0.00020 0.00018 0.00017 0.00017 0.00015 0.00014 0.00015 0.00015 0.00015 0.00015 0.00011 0.00012 0.00012 0.00013 0.00013 0.00013 0.00012 0.00013 0.00013 0.00005 0.00011 0.00004 0.00010 0.00002 0.00008 0.00002 -0.00004 -0.00004 -0.00010 -0.00009 -0.00013 -0.00003 -0.00008 0.00009 0.00016 0.00015 0.00022 0.00008 0.00005 0.00001 -0.00001 0.00006 0.00008 0.00010 0.00012 0.00002 0.00003 -0.00002 -0.00001 -0.00050 -0.00048 -0.00049 -0.00056 -0.00055 -0.00055 -0.00031 -0.00031 -0.00031 -0.00033 -0.00032 -0.00032 3.34905 3.44750 3.34314 3.44680 2.56149 2.54951 2.54079 2.57552 2.61503 2.28839 2.29671 2.51111 2.50007 2.93005 2.89446 2.89412 2.06817 2.85660 2.06148 2.06246 2.66619 2.65421 2.63419 2.85806 2.65259 2.85688 2.07053 2.06743 2.06846 2.06737 2.06703 2.06789 2.88087 2.87908 2.05978 2.06107 2.05918 2.05916 2.05908 2.06086 2.05901 1.73974 1.73618 2.06722 1.90231 1.95539 1.89291 1.94177 1.88213 1.88724 1.99386 1.88701 1.89946 1.91968 1.90460 1.85398 2.10939 2.13205 2.04113 2.07452 2.07236 2.13630 2.08017 2.14238 2.05947 1.93477 1.93171 1.94462 1.88135 1.88487 1.88427 1.92559 1.95436 1.93573 1.87917 1.88600 1.88051 2.15592 1.96735 2.15965 2.14699 2.02841 2.10760 2.16911 1.96799 2.14548 2.15351 2.01447 2.11401 1.86728 1.86929 1.93322 1.86868 1.97342 1.94672 1.86212 1.93803 1.89393 1.90689 1.88178 1.97680 1.85543 1.91810 1.91991 1.92013 1.91999 1.92899 1.91928 1.85346 1.92065 1.91963 1.92888 1.92058 0.02453 3.12986 -3.14097 1.06486 -1.06282 0.03564 3.12501 1.04783 3.12408 -1.08098 0.00639 -3.11110 -0.00838 -3.12956 -3.09296 1.04687 -0.95980 1.03354 -1.10981 -3.11648 -1.04820 3.09163 1.08496 -1.08543 3.11106 1.01422 1.07932 -1.00737 -3.10420 -3.13703 1.05947 -1.03737 -3.12998 -1.03727 1.06407 1.01885 3.11156 -1.07028 -1.04490 1.04780 -3.13404 -1.95636 1.14631 0.16914 -3.01138 2.19648 -0.98404 3.07453 -0.06497 -0.03009 3.11360 -3.07576 0.01286 0.02834 3.11696 0.01344 3.12830 -3.13033 -0.01547 -1.63918 1.46672 1.50459 -1.67270 -0.00958 3.11070 -3.10071 0.01957 1.21659 -1.97593 -1.97738 1.11328 1.40030 -2.78723 -0.68004 -1.71713 0.37853 2.48572 -0.10989 -2.15908 2.02625 3.05163 1.00243 -1.09542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001740 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.881632e-09 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 1 2 2 3 4 5 6 7 8 9 10 10 11 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 23 24 24 24 25 25 25 20 24 21 25 22 22 22 23 23 20 21 18 19 12 16 17 28 13 26 27 14 15 18 20 19 21 29 30 31 32 33 34 22 23 35 36 37 38 39 40 41 1.7722 1.8243 1.7691 1.824 1.3555 1.3492 1.3445 1.3629 1.3838 1.211 1.2154 1.3288 1.323 1.5505 1.5317 1.5315 1.0944 1.5116 1.0909 1.0914 1.4109 1.4045 1.394 1.5124 1.4037 1.5118 1.0957 1.094 1.0946 1.094 1.0938 1.0943 1.5245 1.5235 1.09 1.0907 1.0897 1.0897 1.0896 1.0906 1.0896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 20 21 18 12 12 12 16 16 17 11 11 11 13 13 26 12 12 14 13 13 18 13 13 19 11 11 11 29 29 30 11 11 11 32 32 33 10 10 14 10 10 15 1 1 8 2 2 9 3 3 3 4 4 5 6 6 6 7 7 19 1 1 1 36 36 37 2 2 2 39 39 40 1 2 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 25 19 16 17 28 17 28 28 13 26 27 26 27 27 14 15 15 18 20 20 19 21 21 29 30 31 30 31 31 32 33 34 33 34 34 14 22 22 15 23 23 8 14 14 9 15 15 4 5 18 5 18 18 7 19 35 19 35 35 36 37 38 37 38 38 39 40 41 40 41 41 99.6798 99.476 118.4427 108.9947 112.0374 108.4546 111.2544 107.8386 108.1311 114.2386 108.1192 108.8302 109.9895 109.1257 106.2263 120.8595 122.1574 116.9476 118.8618 118.7372 122.4009 119.1859 122.7476 117.9997 110.8535 110.6788 111.4191 107.7934 107.9953 107.9608 110.3273 111.9767 110.9088 107.6688 108.0604 107.7451 123.5252 112.7226 123.7367 123.0129 116.2201 120.7565 124.2799 112.7616 122.9243 123.3866 115.4179 121.1266 106.9866 107.1024 110.7652 107.0667 113.0677 111.5402 106.6913 111.0421 108.5126 109.2562 107.8177 113.2637 106.308 109.8997 110.0024 110.0154 110.0071 110.5225 109.9675 106.1956 110.0451 109.9865 110.5161 110.0412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 20 20 20 25 25 21 21 21 19 19 18 18 16 16 16 17 17 17 28 28 28 12 12 12 17 17 17 28 28 28 12 12 12 16 16 16 28 28 28 11 11 26 26 27 27 12 12 15 15 12 12 14 14 13 13 20 20 13 13 18 18 13 13 21 21 13 13 19 19 10 10 10 14 14 14 10 10 10 15 15 1 1 1 1 1 2 2 2 2 2 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 20 20 24 24 24 21 21 25 25 25 18 18 19 19 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 8 14 36 37 38 9 15 39 40 41 14 22 15 23 13 26 27 13 26 27 13 26 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 18 20 18 20 19 21 19 21 10 22 10 22 1 8 1 8 10 23 10 23 2 9 2 9 3 4 5 3 4 5 6 7 35 6 7 1.4119 179.3357 -179.963 61.0131 -60.8939 2.0474 179.0545 60.0379 178.9989 -61.9335 0.3697 -178.2458 -0.4795 -179.3089 -177.2237 59.9713 -55.0038 59.2073 -63.5977 -178.5728 -60.0678 177.1272 62.1522 -62.2009 178.241 58.1008 61.8322 -57.7259 -177.866 -179.7472 60.6947 -59.4454 -179.3408 -59.4379 60.9602 58.3688 178.2717 -61.3302 -59.8757 60.0272 -179.5747 -112.0938 65.6723 9.6891 -172.5449 125.8481 -56.3859 176.1562 -3.72 -1.7222 178.4016 -176.2228 0.7443 1.6259 178.593 0.7652 179.2295 -179.3634 -0.899 -93.9226 84.0336 86.2058 -95.838 -0.5522 178.2257 -177.6633 1.1146 69.7047 -113.2145 -113.2941 63.7867 80.2602 -159.6686 -38.9353 -98.3518 21.7193 142.4526 -6.2781 -123.6887 116.1131 174.8642 57.4536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0524048084 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 0 0 385.2880159999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;6;7;10;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0F0F0F0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8871,1.0385,-1.6812;-3.2279,1.203,-1.1888;2.5421,-2.5184,-1.3442;3.4687,-1.5356,.3291;2.31,-3.315,.6405;-1.9792,-3.704,.2339;-3.2692,-2.1149,-.518;2.9017,1.2848,.9357;-3.3425,.3587,1.2916;.0236,-2.1031,.2182;-.7476,2.8571,1.3387;-.2217,2.1829,.0605;-.1482,.6795,.1092;1.0876,.0181,.0545;-1.2904,-.1212,.204;-.8087,4.3615,1.108;.0991,2.5224,2.5583;1.1105,-1.3675,.0997;-1.1461,-1.5077,.2764;2.3534,.8257,-.0313;-2.6758,.4578,.2921;2.3726,-2.1887,-.0602;-2.3443,-2.4224,.4334;4.3804,2.0194,-1.4363;-4.8649,1.7747,-.7008;.7612,2.6015,-.1577;-.8504,2.4771,-.7818;-1.767,2.5147,1.5327;.1839,4.7718,.9072;-1.2064,4.875,1.9847;-1.4499,4.6111,.2605;-.3153,2.9962,3.4496;.1396,1.4494,2.7538;1.1236,2.8813,2.4429;-2.8119,-2.3419,1.4157;4.7472,2.2795,-2.4278;5.144,1.4451,-.9162;4.1611,2.9352,-.8917;-4.8048,2.4929,.114;-5.2898,2.2687,-1.5731;-5.5063,.9415,-.4228; 0.000000 6.137052 0.000000 3.589383 6.867685 0.000000 3.317409 7.392487 2.150477 0.000000 4.967459 7.377464 2.151141 2.146118 0.000000 7.059721 5.259470 4.933325 5.864369 4.325949 0.000000 7.014090 3.385310 5.883533 6.815638 5.823212 2.180515 0.000000 2.628436 6.487874 4.448759 2.940099 4.647106 7.014577 7.193883 0.000000 6.935938 2.622621 7.060605 7.134910 6.772758 4.413912 3.065729 6.322531 0.000000 4.655841 4.845870 2.992690 3.493285 2.621932 2.564071 3.374159 4.502898 4.306140 0.000000 5.063395 3.908491 6.849470 6.171897 6.923240 6.766527 5.875994 3.993980 3.602496 5.143319 0.000000 3.742752 3.399710 5.631461 5.245823 6.080511 6.146064 5.300278 3.365769 3.818661 4.295874 1.537790 0.000000 3.542223 3.382831 4.424482 4.247004 4.720273 4.752198 4.235931 3.217359 3.421176 2.790026 2.571556 1.505951 0.000000 2.700347 4.644732 3.241182 2.856400 3.598201 4.826128 4.884613 2.381619 4.612165 2.378715 3.616238 2.529969 1.402735 0.000000 4.727675 2.728970 4.778214 4.966462 4.832593 3.648533 2.900322 4.481786 2.371466 2.377986 3.233035 2.543910 1.398170 2.386819 0.000000 5.699249 4.593957 8.035789 7.326606 8.299038 8.196788 7.116387 4.823176 4.740963 6.578437 1.523226 2.487644 3.871861 4.855050 4.598290 0.000000 5.286574 5.181750 6.826921 5.726342 6.530052 6.963536 6.504954 3.466852 4.258053 5.184288 1.521941 2.541064 3.074986 3.676663 3.802910 2.511893 0.000000 3.480899 5.204708 2.336421 2.375359 2.350354 3.875986 4.485718 3.307903 4.922263 1.317713 4.778551 3.792265 2.403000 1.386494 2.707094 6.125479 4.711560 0.000000 5.155814 3.718712 4.153363 4.615218 3.917076 2.349367 2.346790 4.961637 3.055793 1.313821 4.509876 3.810719 2.409940 2.714204 1.395889 5.937474 4.795777 2.267815 0.000000 1.747069 5.712523 3.597542 2.636236 4.195079 6.273748 6.363786 1.202688 5.866061 3.750725 3.952109 2.912294 2.509755 1.503917 3.772184 4.878380 3.829648 2.524313 4.217350 0.000000 5.931031 1.747309 6.225815 6.459888 6.262071 4.220094 2.761749 5.675125 1.205515 3.721614 3.251199 3.008653 2.543912 3.796462 1.504068 4.403550 4.135058 4.207651 2.490665 5.052972 0.000000 3.647873 6.644048 1.336454 1.333999 1.327908 4.617447 5.660847 3.652002 6.401452 2.366986 6.095307 5.084878 3.822274 2.556233 4.214540 7.375037 5.849783 1.514278 3.599792 3.014637 5.710915 0.000000 6.619447 4.068870 5.200549 5.881214 4.743660 1.347481 1.362054 6.443334 3.076845 2.399037 5.589473 5.084563 3.814429 4.228198 2.541400 6.988195 5.910719 3.627617 1.515566 5.730132 2.902625 4.748440 0.000000 1.803289 7.655961 4.896834 4.072551 6.087278 8.717266 8.743673 2.890036 8.357126 6.222021 5.890516 4.842173 4.969065 4.131567 6.279400 6.235841 5.876976 4.952021 6.776133 2.740012 7.430711 4.861361 8.273243 0.000000 7.848404 1.801311 8.585293 9.025972 8.898500 6.262362 4.208192 7.952274 2.879659 6.307105 4.720554 4.722848 4.909487 6.252096 4.146083 5.139713 5.985174 6.798456 5.055563 7.311115 2.740841 8.276517 5.025464 9.277720 0.000000 3.046891 4.351070 5.549068 4.968233 6.167727 6.886399 6.214390 2.740635 4.895994 4.776871 2.140312 1.090422 2.142953 2.612586 3.428285 2.676638 2.796648 3.992626 4.551043 2.388391 4.075627 5.054932 5.935740 3.882284 5.712401 0.000000 4.104638 2.727900 6.064671 5.999284 6.749827 6.364933 5.196845 4.295368 3.872610 4.768923 2.156742 1.091520 2.125692 3.240743 2.813701 2.669137 3.472751 4.404918 4.133582 3.681698 2.926262 5.716557 5.264394 5.291433 4.076272 1.732716 0.000000 5.845454 3.355756 7.223299 6.728028 7.169601 6.356395 5.281579 4.864798 2.681121 5.124234 1.092813 2.159942 2.831051 4.070263 2.990025 2.123622 2.129416 5.040279 4.259486 4.719775 2.568220 6.464955 5.090776 6.844778 3.890102 3.042536 2.489704 0.000000 5.286317 5.363734 7.986002 7.134957 8.365857 8.773318 7.834651 4.421143 5.661989 6.911158 2.172460 2.753880 4.182557 4.913406 5.158415 1.092577 2.791518 6.261085 6.449710 4.599887 5.212156 7.360366 7.640158 5.538843 6.087553 2.485477 3.031186 3.048235 0.000000 6.701848 5.257494 8.932778 8.105167 9.013782 8.789886 7.705717 5.555778 5.043855 7.302542 2.167893 3.452491 4.715893 5.707717 5.304712 1.091063 2.750990 6.920242 6.607645 5.756122 4.953385 8.178454 7.546733 7.146344 5.496234 3.691933 3.678353 2.467765 1.761939 0.000000 5.945062 4.108169 8.327077 7.872718 8.780919 8.332000 7.011118 5.518764 4.767412 6.874126 2.175374 2.728508 4.144265 5.251417 4.735343 1.091675 3.470130 6.505760 6.126396 5.373938 4.330591 7.807186 7.092250 6.602150 4.542215 3.017019 2.449425 2.472696 1.764433 1.761209 0.000000 6.357107 5.763098 7.845733 6.677847 7.390190 7.615930 7.112756 4.426951 4.558226 6.046430 2.159182 3.486542 4.068572 4.729079 4.604645 2.755050 1.091171 5.682992 5.571758 4.893796 4.688868 6.813729 6.524979 6.846572 6.278265 3.785141 4.296579 2.452309 3.140881 2.543547 3.750377 0.000000 5.233215 5.190818 6.189383 5.086492 5.645907 6.115286 5.918530 3.310892 3.930964 4.366062 2.184314 2.814639 2.769368 3.199007 3.318576 3.476819 1.091455 3.990179 4.066291 3.611975 3.869076 5.112792 5.152134 5.988827 6.089738 3.192277 3.812736 2.502201 3.801294 3.760042 4.328900 1.756058 0.000000 4.849124 5.911093 6.746142 5.429248 6.561266 7.607414 7.281859 2.825298 5.256848 5.568012 2.172782 2.823706 3.451274 3.728767 4.455863 2.776076 1.091566 4.852081 5.395196 3.443736 4.993445 5.790540 6.647770 5.137909 6.853397 2.640623 3.802483 3.052600 2.610609 3.100580 3.791819 1.759802 1.764963 0.000000 7.314166 4.418456 6.026061 6.424763 5.270885 1.986325 1.999967 6.784513 2.754999 3.087288 5.594416 5.386962 4.234570 4.757004 2.952062 7.003141 5.782878 4.250476 2.183748 6.229618 3.019832 5.392711 1.090876 8.881678 5.063660 6.299227 5.648000 4.969081 7.735492 7.415212 7.178737 6.234226 4.987586 6.620039 0.000000 2.357442 8.142283 5.390401 4.877512 6.830277 9.387840 9.339239 3.963367 9.108590 6.965706 6.686762 5.558025 5.741190 4.966731 7.010223 6.906890 6.820908 5.737145 7.509153 3.686100 8.112806 5.586529 8.976870 1.088717 9.779082 4.598412 5.837985 7.627351 6.177249 7.851930 7.146172 7.790155 6.983427 6.100574 9.657687 0.000000 2.417436 8.379850 4.760537 3.638957 5.754427 8.864317 9.144103 2.912518 8.835983 6.332062 6.464405 5.503567 5.444691 4.408267 6.716411 6.930883 6.219560 5.021182 7.050329 2.992369 7.973955 4.649527 8.535450 1.087864 10.016649 4.595803 6.084106 7.409667 6.244549 7.778608 7.408608 7.160270 6.205851 5.432290 9.114619 1.771639 0.000000 2.417393 7.595136 5.706806 4.685944 6.696219 9.113142 8.991826 2.765719 8.228527 6.613259 5.392182 4.547733 4.965864 4.341793 6.345192 5.543639 5.345308 5.366800 7.019308 2.908294 7.367635 5.490429 8.531129 1.087865 9.102297 3.494193 5.033610 6.418511 4.735776 6.391136 5.968194 6.236074 5.627594 4.511015 9.044083 1.770058 1.785243 0.000000 8.031461 2.418238 9.011992 9.204723 9.199459 6.811815 4.897975 7.843820 2.842572 6.666951 4.253669 4.593871 4.997286 6.391344 4.380955 4.522037 5.479409 7.063535 5.423824 7.351219 2.950643 8.571104 5.506048 9.327137 1.087851 5.573693 4.054616 3.352800 5.541577 4.703434 3.970338 5.615598 5.701271 6.381229 5.389044 9.886751 10.056744 9.032965 0.000000 8.269698 2.352643 9.181875 9.736699 9.686855 7.063932 4.940919 8.623410 3.955579 7.110161 5.427376 5.325541 5.638446 6.956006 4.986479 5.625707 6.795066 7.548757 5.903618 7.929548 3.686644 8.992809 5.891407 9.674368 1.088796 6.223224 4.514149 4.702786 6.509843 6.010372 4.857323 7.106460 6.990799 7.591733 6.027497 10.073369 10.486865 9.498833 1.769661 0.000000 8.487834 2.417913 8.808847 9.340933 8.963442 5.869624 3.788852 8.524028 2.821553 6.345138 5.423894 5.449936 5.390879 6.675384 4.392732 6.009037 6.542765 7.027533 5.049664 7.870312 2.959220 8.485721 4.695428 9.996805 1.087642 6.489063 4.915752 4.503498 6.987039 6.305437 5.512537 6.794445 6.498108 7.478692 4.628234 10.533078 10.673649 9.882003 1.785345 1.769627 0.000000 C15H16F5NO2S2 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 0 0 385.2880159999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;6;7;10;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0F0F0F0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8559,-1.3177,-1.5438;3.2336,-.5585,-1.471;-3.0266,2.2282,-1.0139;-3.6661,1.0312,.6543;-2.7688,2.9505,.9959;1.3699,4.0185,.329;2.8245,2.6879,-.6029;-2.6363,-1.6944,1.0482;3.4057,.1678,1.0432;-.3641,2.1297,.349;1.2281,-2.7013,1.1103;.512,-2.0532,-.0864;.2166,-.5837,.0589;-1.1054,-.1196,.1271;1.2289,.3783,.1262;1.4978,-4.1647,.7845;.4348,-2.5633,2.4017;-1.3334,1.2417,.2584;.883,1.7204,.2926;-2.2378,-1.108,.0767;2.6884,.017,.0861;-2.7134,1.8647,.2335;1.938,2.8004,.425;-4.1615,-2.5289,-1.2605;4.9701,-.8938,-1.129;-.4101,-2.6074,-.2639;1.1128,-2.204,-.9852;2.196,-2.2154,1.2565;.5662,-4.7129,.6256;2.0332,-4.6538,1.5998;2.1038,-4.2691,-.1175;.9818,-3.0114,3.2328;.2478,-1.5207,2.6647;-.5296,-3.0701,2.3332;2.485,2.744,1.3672;-4.5584,-2.7925,-2.2394;-4.9617,-2.1066,-.6565;-3.7663,-3.426,-.7887;5.0804,-1.6527,-.3575;5.3978,-1.2717,-2.0562;5.4976,.0136,-.844; 0.2337484 0.1613124 0.1129467 -88.87730 -88.87651 -24.73159 -24.72775 -24.72774 -24.70438 -24.70320 -19.14490 -19.14439 -14.34909 -10.44488 -10.34950 -10.30762 -10.30729 -10.26179 -10.25586 -10.23928 -10.23218 -10.23011 -10.19983 -10.19966 -10.18201 -10.17800 -10.15270 -10.15002 -7.96478 -7.96406 -5.92818 -5.92749 -5.92379 -5.92311 -5.91992 -5.91912 -1.34708 -1.28030 -1.25501 -1.25196 -1.21994 -1.08822 -1.08768 -1.00494 -0.87760 -0.85393 -0.82042 -0.81944 -0.80795 -0.75926 -0.75169 -0.72046 -0.70006 -0.69291 -0.68367 -0.66960 -0.64731 -0.62151 -0.62068 -0.60389 -0.59644 -0.58264 -0.57286 -0.56459 -0.55681 -0.54475 -0.52838 -0.50566 -0.49785 -0.49350 -0.48811 -0.48641 -0.47680 -0.46991 -0.46315 -0.46304 -0.45677 -0.45116 -0.44588 -0.44474 -0.44245 -0.43603 -0.43233 -0.42842 -0.42557 -0.42049 -0.41672 -0.41260 -0.41209 -0.40505 -0.39388 -0.38356 -0.37498 -0.36880 -0.36629 -0.35952 -0.35020 -0.33663 -0.32689 -0.31616 -0.30686 -0.30505 -0.28614 -0.28403 -0.27443 -0.27112 -0.08250 -0.06762 -0.04976 -0.04179 -0.00524 -0.00046 0.00406 0.01823 0.01958 0.02731 0.03257 0.03410 0.03610 0.03808 0.04167 0.04591 0.04941 0.05432 0.05878 0.05983 0.06085 0.06181 0.06753 0.06965 0.07182 0.08107 0.08625 0.08780 0.08978 0.09172 0.09313 0.09734 0.10020 0.10163 0.10645 0.11334 0.11395 0.11782 0.11927 0.12069 0.12309 0.12757 0.12964 0.13161 0.13383 0.14092 0.14240 0.14636 0.14766 0.15000 0.15294 0.15702 0.15772 0.16374 0.16595 0.17023 0.17467 0.17748 0.18076 0.18313 0.18792 0.18919 0.19315 0.19667 0.20245 0.20364 0.20491 0.20875 0.21286 0.21385 0.21585 0.21847 0.22169 0.22439 0.22634 0.22803 0.23688 0.23909 0.23983 0.24609 0.24693 0.24941 0.25548 0.25997 0.26103 0.26203 0.26549 0.26860 0.27131 0.27334 0.27630 0.28099 0.28757 0.28942 0.29292 0.29378 0.29573 0.30204 0.30486 0.30945 0.31498 0.31657 0.31950 0.32229 0.32694 0.32933 0.33218 0.33793 0.34362 0.34638 0.34738 0.34869 0.35169 0.35765 0.35941 0.36430 0.36833 0.36957 0.37426 0.37625 0.38096 0.38320 0.38577 0.39436 0.39717 0.40197 0.40239 0.40522 0.40875 0.41658 0.42204 0.42690 0.42830 0.43479 0.43759 0.44154 0.44683 0.44954 0.45385 0.46056 0.46863 0.47121 0.48078 0.48641 0.49140 0.49218 0.50136 0.50868 0.51743 0.52115 0.52557 0.54493 0.54693 0.54954 0.55933 0.56282 0.56448 0.57018 0.57306 0.58455 0.58948 0.59598 0.60124 0.60583 0.61133 0.63037 0.63096 0.63874 0.64221 0.64686 0.64914 0.65630 0.65999 0.66696 0.66878 0.67779 0.67880 0.68742 0.68988 0.69226 0.70163 0.70518 0.71038 0.71191 0.71851 0.72193 0.72860 0.73272 0.74066 0.74172 0.74757 0.74869 0.75195 0.76215 0.76677 0.76894 0.78294 0.78901 0.79421 0.80079 0.80403 0.81704 0.83445 0.83730 0.84425 0.84643 0.85799 0.86780 0.88444 0.89287 0.90291 0.91072 0.91555 0.91721 0.93106 0.93730 0.94128 0.94178 0.94628 0.97050 0.97860 0.98674 0.99243 0.99733 1.00973 1.03278 1.03681 1.05236 1.05959 1.07598 1.08236 1.08828 1.09911 1.10411 1.11286 1.11401 1.12125 1.13534 1.13966 1.14583 1.15336 1.15741 1.16251 1.18286 1.19765 1.20494 1.22988 1.23236 1.24336 1.24539 1.25462 1.26619 1.28111 1.28616 1.30181 1.32849 1.33419 1.35089 1.36174 1.38602 1.39127 1.40302 1.41482 1.41718 1.42336 1.43819 1.44271 1.44924 1.45256 1.45537 1.45698 1.46267 1.46753 1.47556 1.47883 1.48253 1.48851 1.49167 1.50018 1.50712 1.50921 1.51365 1.51840 1.52729 1.53417 1.54390 1.55380 1.55583 1.55768 1.56446 1.57120 1.57762 1.57897 1.58451 1.58637 1.60423 1.60818 1.61542 1.61999 1.62342 1.63109 1.63997 1.64822 1.65786 1.67191 1.68157 1.68777 1.69136 1.69405 1.70209 1.71459 1.71685 1.72503 1.73359 1.74587 1.74675 1.75038 1.76384 1.77556 1.78532 1.79870 1.81101 1.81116 1.82111 1.82749 1.84330 1.85108 1.86227 1.86655 1.87020 1.88234 1.88799 1.89101 1.90481 1.91791 1.92495 1.93997 1.94602 1.96212 1.97550 1.98028 1.98419 1.99828 2.01083 2.02710 2.03783 2.04259 2.05000 2.06273 2.06845 2.07448 2.09025 2.09724 2.10532 2.12481 2.14586 2.15932 2.17168 2.18902 2.19690 2.20027 2.20685 2.21474 2.21651 2.23040 2.24201 2.25689 2.26182 2.27214 2.28732 2.33751 2.36806 2.37735 2.39893 2.41086 2.43337 2.44779 2.46478 2.46932 2.48066 2.49691 2.51270 2.51323 2.51993 2.52322 2.54198 2.54294 2.54711 2.55561 2.55923 2.56343 2.57176 2.58038 2.58563 2.60612 2.61822 2.61994 2.62990 2.63503 2.65426 2.67765 2.71478 2.73178 2.73846 2.76738 2.78273 2.79302 2.80290 2.82449 2.83876 2.84337 2.85895 2.87063 2.87212 2.88730 2.90097 2.90665 2.91949 2.94319 2.94994 2.95455 2.96611 2.96999 2.98706 3.00697 3.02013 3.03715 3.05773 3.06415 3.08075 3.09621 3.10502 3.14065 3.16222 3.17803 3.18110 3.21554 3.22413 3.24860 3.26063 3.26908 3.28621 3.31115 3.34389 3.35395 3.42065 3.48776 3.49722 3.51402 3.54530 3.59869 3.61377 3.68343 3.70260 3.72736 3.73709 3.74129 3.74700 3.74797 3.74979 3.75338 3.76300 3.77298 3.77796 3.78497 3.79165 3.80268 3.80326 3.81500 3.83593 3.85180 3.85353 3.88348 3.88721 3.89356 3.90875 3.92256 3.94021 3.95688 3.98858 4.06005 4.07931 4.10446 4.13803 4.15045 4.16941 4.20732 4.22202 4.27274 4.29083 4.32902 4.35947 4.43731 4.48273 4.70893 4.80603 4.93587 4.94015 4.95945 5.11942 5.13990 5.21859 5.22385 5.29095 5.69114 5.70666 6.32952 6.34629 6.36077 6.37228 6.38223 6.38927 6.41461 6.41744 6.43918 6.44971 6.47891 6.59681 6.76517 6.77380 6.79091 8.05295 8.06272 17.35017 17.35296 17.46562 17.46764 17.51741 17.53278 23.53034 23.62403 23.70602 23.81964 23.82250 23.85987 23.88924 23.92314 23.92534 23.93275 23.98754 24.00916 24.01806 24.05710 24.09513 35.71084 49.96613 49.97569 66.75513 66.76419 66.77722 66.81238 66.82141 189.24846 189.25999 1-A. 2.6140 -7.3752 -2.8959 8.3434 -144.2104 -166.8525 -161.3155 2.2441 3.6982 9.9422 13.2491 -9.3930 -3.8560 2.2441 3.6982 9.9422 15.9865 -19.7295 -5.3316 -11.9511 -55.2977 -77.3879 -3.1869 20.3552 -5.3450 -8.9208 -5759.0384 -4452.0752 -1201.3706 41.2513 -94.7275 42.2896 45.4885 -7.8642 45.3048 -1685.4236 -1236.9406 -885.5080 168.9073 97.6252 3.6234 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.2880159999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;6;7;10;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0F0F0F0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9021,1.0176,-1.7829;-3.2656,1.2584,-1.2592;2.5967,-2.6993,-1.157;3.4942,-1.4951,.4147;2.3199,-3.2417,.9277;-2.03,-3.7022,.3275;-3.2309,-2.1626,-.6938;2.9218,1.3599,.8452;-3.3627,.3709,1.226;.0184,-2.1002,.228;-.7237,2.8375,1.3701;-.2048,2.2124,.0494;-.1395,.7022,.0612;1.1012,.0312,.0298;-1.2923,-.0952,.1497;-.8068,4.3578,1.2032;.1511,2.4574,2.5684;1.1166,-1.3594,.1239;-1.1552,-1.4895,.2362;2.3668,.8487,-.1019;-2.6856,.4869,.2234;2.3901,-2.1966,.0847;-2.3795,-2.3857,.374;4.3874,2.0463,-1.53;-4.9306,1.7574,-.7065;.783,2.6268,-.1568;-.8485,2.5361,-.7703;-1.7359,2.4647,1.5555;.184,4.7837,1.01;-1.2004,4.8251,2.1108;-1.4616,4.6333,.3705;-.2461,2.9027,3.4853;.194,1.3746,2.7168;1.1759,2.8165,2.4332;-2.9414,-2.209,1.2911;4.8116,2.2201,-2.5196;5.1044,1.515,-.9049;4.11,2.995,-1.0714;-4.8531,2.434,.1442;-5.3901,2.2719,-1.5512;-5.5158,.8772,-.4422; 0.000000 6.194559 0.000000 3.781637 7.073941 0.000000 3.390338 7.488637 2.173957 0.000000 5.082185 7.498795 2.171869 2.166269 0.000000 7.145335 5.352790 4.961393 5.949419 4.415174 0.000000 6.993834 3.467596 5.870578 6.848524 5.882669 2.203599 0.000000 2.650420 6.536295 4.537838 2.943502 4.641535 7.100220 7.254854 0.000000 6.979929 2.640683 7.114725 7.152487 6.740335 4.378770 3.181424 6.373271 0.000000 4.699018 4.927159 2.987482 3.533077 2.662642 2.602296 3.378119 4.558870 4.305110 0.000000 5.138066 3.983443 6.933057 6.121698 6.812892 6.749854 5.962078 3.968448 3.615120 5.122064 0.000000 3.799679 3.462874 5.781775 5.249955 6.073953 6.196098 5.371309 3.336996 3.840338 4.322102 1.550517 0.000000 3.570915 3.438831 4.532253 4.261141 4.728016 4.800417 4.281871 3.227803 3.443212 2.811848 2.571699 1.511645 0.000000 2.739009 4.715599 3.331816 2.864344 3.606046 4.881761 4.909599 2.396818 4.633888 2.398949 3.605767 2.542355 1.410878 0.000000 4.750405 2.776898 4.859354 4.994116 4.853255 3.685963 2.957007 4.512203 2.379530 2.396696 3.226935 2.553026 1.404549 2.399875 0.000000 5.816306 4.659962 8.182718 7.305956 8.222165 8.199152 7.210423 4.797699 4.735860 6.583105 1.531685 2.509209 3.887457 4.871979 4.601568 0.000000 5.345539 5.268934 6.815541 5.606927 6.314716 6.907939 6.589724 3.442500 4.301456 5.125117 1.531506 2.555697 3.074228 3.637760 3.801215 2.528301 0.000000 3.531908 5.288704 2.372042 2.399159 2.374210 3.928239 4.496118 3.342727 4.926791 1.328822 4.749094 3.809194 2.415022 1.393954 2.720677 6.127888 4.634246 0.000000 5.179163 3.773719 4.181060 4.652858 3.952836 2.381132 2.372063 5.011171 3.051856 1.322994 4.493800 3.826517 2.421954 2.728835 1.403671 5.936888 4.766916 2.278312 0.000000 1.772221 5.764713 3.708669 2.651660 4.218236 6.342470 6.383829 1.210965 5.900824 3.784201 3.959021 2.914792 2.515912 1.512408 3.787317 4.908090 3.824699 2.547515 4.240993 0.000000 5.960643 1.769115 6.321386 6.492727 6.281211 4.241350 2.856262 5.708956 1.215357 3.742260 3.269451 3.026959 2.560368 3.819059 1.511785 4.412923 4.174796 4.227989 2.499650 5.075850 0.000000 3.752576 6.762408 1.355485 1.349153 1.344529 4.675712 5.674752 3.675600 6.402272 2.377971 6.057211 5.116067 3.847411 2.574396 4.240303 7.377735 5.730776 1.524470 3.618259 3.051098 5.743067 0.000000 6.643040 4.090500 5.215812 5.941004 4.808723 1.362912 1.383813 6.508113 3.048178 2.419207 5.569132 5.096824 3.827647 4.251526 2.545330 6.973899 5.888553 3.652217 1.523534 5.763292 2.892752 4.782057 0.000000 1.824332 7.698188 5.085910 4.137804 6.186907 8.813497 8.743703 2.874153 8.394423 6.274745 5.929574 4.859008 4.983059 4.158403 6.298111 6.308172 5.908637 5.003222 6.807419 2.748854 7.452067 4.959742 8.310128 0.000000 7.940856 1.823955 8.759343 9.100255 8.957253 6.268237 4.272685 8.014148 2.848705 6.344083 4.814209 4.807513 4.965667 6.317051 4.171636 5.235884 6.085898 6.853754 5.068031 7.378660 2.742091 8.357817 4.984108 9.358769 0.000000 3.118320 4.413555 5.714646 4.966630 6.162580 6.942907 6.272061 2.680176 4.918199 4.803901 2.155500 1.090884 2.145351 2.621635 3.436618 2.715438 2.802607 4.010016 4.566714 2.381845 4.093356 5.089816 5.950516 3.900481 5.805520 0.000000 4.171100 2.777415 6.279243 6.042749 6.804824 6.443453 5.268773 4.267165 3.872300 4.821199 2.165099 1.091404 2.134791 3.273557 2.822638 2.686049 3.485969 4.453877 4.160841 3.692266 2.926082 5.798144 5.279955 5.313323 4.156223 1.745443 0.000000 5.894900 3.423147 7.266098 6.658517 7.028989 6.294880 5.357867 4.839339 2.671962 5.067358 1.094428 2.162454 2.808507 4.037155 2.954016 2.137958 2.141605 4.981019 4.208736 4.710753 2.566812 6.396459 5.033571 6.869477 3.977845 3.050136 2.490373 0.000000 5.419497 5.429222 8.155465 7.122842 8.305120 8.796443 7.925605 4.386874 5.665566 6.930111 2.177472 2.772176 4.202703 4.938351 5.169411 1.095673 2.800171 6.276348 6.460986 4.635213 5.226474 7.378819 7.640407 5.622522 6.185773 2.524326 3.047420 3.059595 0.000000 6.818182 5.323839 9.039507 8.053624 8.880588 8.751179 7.798509 5.531852 5.029777 7.279403 2.174043 3.473658 4.724828 5.710387 5.297496 1.094037 2.764322 6.896706 6.587094 5.782130 4.958681 8.142506 7.510148 7.224942 5.591269 3.729390 3.696445 2.483233 1.769189 0.000000 6.062348 4.159355 8.518823 7.881620 8.753623 8.354972 7.102637 5.491340 4.744907 6.895706 2.183728 2.746514 4.158951 5.278548 4.736667 1.094578 3.487921 6.528487 6.131900 5.404054 4.325827 7.846329 7.078763 6.671967 4.632981 3.056572 2.464837 2.486397 1.771898 1.770186 0.000000 6.420207 5.859297 7.811260 6.539113 7.133009 7.535192 7.213299 4.402981 4.607392 5.975714 2.169426 3.504756 4.071591 4.690529 4.605252 2.763910 1.094001 5.596632 5.538476 4.890313 4.735787 6.672101 6.496086 6.881588 6.389606 3.794766 4.313619 2.476941 3.138487 2.548568 3.764837 0.000000 5.263848 5.271713 6.113551 4.942254 5.387944 6.035601 5.989493 3.308120 3.985026 4.277696 2.189927 2.824110 2.759554 3.138004 3.310480 3.491673 1.093824 3.879294 4.021999 3.597606 3.911186 4.950111 5.123606 6.005863 6.174723 3.189412 3.820428 2.502285 3.812482 3.770611 4.343410 1.766263 0.000000 4.898072 5.982331 6.732909 5.295155 6.346373 7.563370 7.347744 2.773341 5.295033 5.511460 2.176958 2.820160 3.438949 3.679552 4.447939 2.796332 1.094278 4.772262 5.366740 3.423074 5.022112 5.667496 6.629002 5.158849 6.947560 2.626467 3.799877 3.061446 2.622818 3.128108 3.809447 1.771032 1.767345 0.000000 7.348909 4.316513 6.074839 6.534095 5.373957 1.997238 2.006508 6.878403 2.614866 3.146728 5.512768 5.345983 4.223544 4.790807 2.913808 6.905505 5.741932 4.307127 2.195677 6.282267 2.910851 5.466209 1.089986 8.931756 4.866229 6.273152 5.580834 4.833890 7.664459 7.292526 7.060728 6.181279 4.970401 6.596291 0.000000 2.373854 8.231391 5.564490 4.914169 6.922751 9.486187 9.339425 3.953945 9.179850 7.013596 6.793494 5.636019 5.786063 5.005822 7.052975 7.070820 6.903990 5.784006 7.547097 3.701778 8.169296 5.670484 9.016608 1.090667 9.920368 4.688070 5.932744 7.716015 6.359625 8.023154 7.316445 7.880762 7.032578 6.172908 9.708132 0.000000 2.422569 8.381485 4.910459 3.659875 5.808425 8.923975 9.113038 2.801903 8.805810 6.342012 6.394680 5.439198 5.393757 4.370453 6.680066 6.889738 6.122693 5.022270 7.036447 2.929678 7.938199 4.703514 8.535807 1.089670 10.039963 4.524399 6.041401 7.331130 6.209784 7.733143 7.379953 7.058896 6.103105 5.316942 9.133721 1.786195 0.000000 2.423944 7.579644 5.892638 4.769633 6.789548 9.192901 8.979602 2.785494 8.246576 6.662714 5.417644 4.526163 4.959642 4.364594 6.342387 5.586255 5.404651 5.417627 7.038678 2.930086 7.358540 5.590020 8.553090 1.089661 9.132253 3.469985 4.988803 6.430902 4.790064 6.455660 5.983820 6.304617 5.684284 4.574186 9.076628 1.786098 1.790885 0.000000 8.115551 2.423104 9.140172 9.229779 9.180364 6.756946 4.945905 7.879986 2.765455 6.655591 4.326361 4.654564 5.022332 6.421836 4.367577 4.603803 5.560478 7.073048 5.392240 7.396037 2.914690 8.597040 5.422239 9.398890 1.089617 5.647468 4.108942 3.421971 5.625230 4.788272 4.048510 5.710250 5.763158 6.460233 5.150460 10.027406 10.054727 9.062544 0.000000 8.389675 2.371865 9.415765 9.848169 9.797386 7.107019 5.006157 8.698402 3.928940 7.178600 5.534332 5.427076 5.712486 7.046789 5.028693 5.739710 6.907218 7.637408 5.939426 8.018485 3.694533 9.120004 5.870527 9.780072 1.090559 6.338611 4.615803 4.800224 6.628677 6.122328 4.970136 7.226655 7.085409 7.699614 5.844083 10.247736 10.541629 9.539659 1.785749 0.000000 8.525164 2.424123 8.894672 9.356469 8.957719 5.806419 3.811076 8.548938 2.770361 6.319925 5.485565 5.498369 5.402700 6.687590 4.374230 6.082500 6.608665 7.022295 5.007633 7.890084 2.933504 8.498767 4.598818 10.031127 1.089582 6.543595 4.964255 4.560614 7.061003 6.381775 5.586205 6.877339 6.544382 7.537101 4.376842 10.619620 10.649470 9.876147 1.790707 1.786317 0.000000 C15H16F5NO2S2 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 0 0 385.2880159999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;6;7;10;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0F0F0F0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8625,-1.3019,-1.6603;3.2946,-.6449,-1.4839;-3.0652,2.3963,-.8969;-3.6816,1.0208,.6696;-2.7458,2.9038,1.1905;1.4465,4.0225,.374;2.7956,2.7125,-.7748;-2.6743,-1.7309,.9484;3.4103,.1637,1.0273;-.3487,2.1394,.3193;1.1725,-2.6695,1.2116;.4896,-2.0844,-.0515;.2057,-.6018,.027;-1.1192,-.121,.0914;1.2332,.3541,.0858;1.4662,-4.1544,.977;.3252,-2.4633,2.4706;-1.3315,1.2482,.2443;.8997,1.709,.2379;-2.2577,-1.1118,-.0053;2.6984,-.0176,.0591;-2.7133,1.8886,.3096;1.9864,2.7714,.3462;-4.1641,-2.5469,-1.3701;5.0447,-.9103,-1.044;-.4378,-2.6333,-.2208;1.1233,-2.2818,-.9179;2.1288,-2.1575,1.357;.5382,-4.7155,.8203;1.9774,-4.5884,1.8414;2.103,-4.3021,.099;.8374,-2.8753,3.3451;.1338,-1.4043,2.6663;-.6426,-2.9653,2.3766;2.622,2.6493,1.2232;-4.6172,-2.7484,-2.3415;-4.9121,-2.1486,-.6851;-3.7244,-3.4589,-.9674;5.1178,-1.6189,-.2195;5.5227,-1.3226,-1.9333;5.5101,.0375,-.7754; 0.2296012 0.1579919 0.1118930 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= 682 682 682 682 682 MxSgAt= 41 MxSgA2= 41. 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= 662 RedAO= T EigKep= 1.08D-06 NBF= 662 NBsUse= 657 1.00D-06 EigRej= 9.32D-07 NBFU= 657 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= 682 682 682 682 682 MxSgAt= 41 MxSgA2= 41. 1 1.02841353e+00 -2.90160995e+00 -1.13935285e+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 40 41 16 16 9 9 9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001325638 -0.000973621 -0.011681674 0.001628342 0.002853692 -0.010753915 0.003158552 -0.005555402 -0.016061335 0.012827133 0.006267009 0.004973068 0.000685196 -0.013001001 0.007354401 0.001304158 -0.013897061 -0.001469581 -0.011088259 0.001760446 -0.008943799 0.007416412 0.006621266 0.013374781 -0.009467481 -0.001207857 0.014455345 0.000712929 -0.011359600 0.000548591 -0.002809974 0.000588673 0.001035877 0.001758886 0.001926461 -0.003838812 0.000375037 0.002851161 -0.001833685 0.001819307 0.001670650 0.001719270 -0.001968253 0.001120770 0.001978553 -0.001076317 0.004050754 -0.000200941 0.001624625 -0.000885397 0.004161834 0.001545731 0.002885226 0.000454647 -0.002850216 0.002435934 0.000184887 -0.006344535 -0.003875857 -0.006064990 0.007415658 -0.000036478 -0.007105328 -0.008782994 0.006132300 0.003818972 0.004488805 0.006513239 0.010035811 0.006338968 0.004417457 0.000005661 -0.007639289 0.002559279 0.001282342 0.001266341 -0.000791106 0.000727682 -0.000493336 -0.000299587 0.000314097 -0.001118877 -0.001595663 -0.000564502 0.002147824 0.000376387 -0.000316074 -0.000659870 0.000722160 0.001915717 -0.001187923 0.000211856 -0.001807021 -0.001084027 0.001130352 0.001581050 0.000306443 -0.001812280 -0.000406687 0.001957183 0.000162574 -0.001131315 -0.001289321 0.000330570 0.000007897 0.000055174 -0.000154935 -0.002034703 0.000115196 -0.001601196 0.001660811 -0.001487826 0.000657710 0.001589512 0.001469708 0.000280116 0.001887555 0.000054620 0.000626601 -0.001945925 0.000201904 -0.002105602 0.001091929 0.016061335 0.004884686 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2082.53363995446 -2082.53364137186 -0.000001417397 -2082.53364137208 -0.000000000224 -2082.53364138674 -0.000000014664 -2082.53364138825 -0.000000001508 -2082.53364138857 -0.000000000322 -2082.53364138861 -0.000000000034 -2082.53364138868 -0.000000000069 -2082.53364139 8 2.076766830159e+03 -1.052438118825e+04 3.560986273082e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323663974 LenY= 11323191318 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) PT65067.900S 2023-02-25T09:36:28.000 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 40 41 S S F F F F F O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.042143 0.058811 -0.058226 -0.056356 -0.086856 -0.153489 -0.087637 -0.252170 -0.219148 0.109743 0.075359 -0.279601 0.732769 1.225055 0.704064 -0.689702 -0.661371 -1.329220 -0.555039 -0.903844 -0.576674 1.005835 0.265862 -0.657367 -0.649223 0.169250 0.180256 0.171550 0.148049 0.153757 0.147651 0.157238 0.153668 0.161925 0.251586 0.209395 0.224809 0.218525 0.221138 0.208294 0.219191 -0.00000 -88.87899 -88.87894 -24.73253 -24.72836 -24.72739 -24.70391 -24.70254 -19.14764 -19.14688 -14.35430 -10.44970 -10.35291 -10.31229 -10.31191 -10.26821 -10.26158 -10.24335 -10.23802 -10.23538 -10.20220 -10.20182 -10.18459 -10.18077 -10.15474 -10.15177 -7.96563 -7.96561 -5.92906 -5.92902 -5.92486 -5.92481 -5.92074 -5.92070 -1.33744 -1.27126 -1.25037 -1.24587 -1.21392 -1.08488 -1.08441 -1.00184 -0.87585 -0.85164 -0.81563 -0.81478 -0.80471 -0.75884 -0.75038 -0.71930 -0.69709 -0.69085 -0.68250 -0.66742 -0.64510 -0.61755 -0.61530 -0.60097 -0.59630 -0.58063 -0.56718 -0.56315 -0.55444 -0.54170 -0.52727 -0.50448 -0.49476 -0.49077 -0.48706 -0.48485 -0.47555 -0.46792 -0.46135 -0.46104 -0.45548 -0.44981 -0.44437 -0.44372 -0.44135 -0.43491 -0.43200 -0.42807 -0.42447 -0.41997 -0.41627 -0.41235 -0.41168 -0.40540 -0.39389 -0.38360 -0.37539 -0.37068 -0.36608 -0.36055 -0.34987 -0.33648 -0.32753 -0.31829 -0.30792 -0.30634 -0.28816 -0.28551 -0.27453 -0.27203 -0.08683 -0.07159 -0.05325 -0.04708 -0.00802 -0.00357 0.00259 0.01732 0.01903 0.02473 0.02935 0.03272 0.03429 0.03631 0.04071 0.04368 0.04860 0.05373 0.05634 0.05819 0.05929 0.06073 0.06643 0.06881 0.07094 0.08014 0.08488 0.08701 0.08780 0.08951 0.09146 0.09501 0.09933 0.10130 0.10346 0.10928 0.11148 0.11455 0.11645 0.11859 0.12067 0.12542 0.12761 0.12841 0.13097 0.13834 0.14113 0.14366 0.14634 0.14888 0.15246 0.15489 0.15665 0.16141 0.16425 0.16781 0.17176 0.17371 0.17782 0.18073 0.18332 0.18448 0.18952 0.19485 0.19810 0.19876 0.20060 0.20447 0.20890 0.21084 0.21225 0.21369 0.21951 0.22043 0.22517 0.22754 0.23262 0.23522 0.23773 0.24153 0.24584 0.24865 0.25408 0.25636 0.25879 0.26048 0.26356 0.26427 0.26842 0.26971 0.27541 0.27858 0.28273 0.28505 0.28835 0.29184 0.29323 0.29867 0.30210 0.30509 0.31177 0.31672 0.31713 0.32065 0.32316 0.32760 0.33348 0.33452 0.34087 0.34163 0.34688 0.34868 0.34925 0.35411 0.35829 0.36169 0.36410 0.36764 0.37045 0.37282 0.37665 0.38044 0.38439 0.39217 0.39383 0.39734 0.40079 0.40369 0.40830 0.41297 0.41721 0.42565 0.42846 0.43163 0.43551 0.44056 0.44402 0.44542 0.44886 0.45669 0.46594 0.47053 0.47668 0.48191 0.48845 0.49200 0.49647 0.50302 0.51223 0.51967 0.52437 0.53768 0.54396 0.54649 0.55665 0.55872 0.56132 0.56598 0.57306 0.57868 0.58562 0.59276 0.59765 0.60347 0.60771 0.62549 0.62660 0.63531 0.63961 0.64045 0.64636 0.65443 0.65633 0.66383 0.66409 0.67567 0.67731 0.68201 0.68878 0.69195 0.69706 0.70381 0.70691 0.71049 0.71731 0.72137 0.72668 0.72958 0.73597 0.74192 0.74549 0.74599 0.75137 0.75954 0.76416 0.76588 0.78137 0.78852 0.79424 0.79677 0.80272 0.81614 0.83147 0.83661 0.84305 0.84599 0.85697 0.86934 0.87943 0.89306 0.90219 0.90307 0.91026 0.91480 0.92766 0.93140 0.93412 0.94297 0.94368 0.96510 0.97549 0.98259 0.98996 0.99662 1.00646 1.02618 1.03481 1.05477 1.05963 1.07108 1.07912 1.08216 1.09029 1.10289 1.10683 1.11278 1.11891 1.12786 1.13645 1.14350 1.14995 1.15127 1.16693 1.17905 1.18681 1.20726 1.21954 1.22605 1.23759 1.24071 1.25059 1.26461 1.28393 1.28540 1.29972 1.32505 1.32671 1.34216 1.35498 1.38563 1.39045 1.40192 1.40959 1.41425 1.41938 1.42852 1.43636 1.44260 1.44975 1.45077 1.45313 1.45623 1.46175 1.47192 1.47462 1.48012 1.48334 1.49086 1.49640 1.50279 1.50420 1.51430 1.51872 1.52666 1.53081 1.53762 1.54847 1.55121 1.55594 1.55703 1.56288 1.57245 1.57479 1.58043 1.58222 1.59583 1.60291 1.60819 1.61242 1.61724 1.62633 1.63565 1.64348 1.64963 1.66444 1.67249 1.67877 1.68131 1.68894 1.69552 1.70439 1.71268 1.71750 1.72073 1.73805 1.73891 1.74340 1.75807 1.77068 1.77644 1.79154 1.80499 1.80524 1.81335 1.82752 1.83451 1.84467 1.84770 1.85427 1.86032 1.87102 1.88901 1.88997 1.90375 1.91318 1.91847 1.93316 1.93889 1.95116 1.96565 1.97074 1.97701 1.98607 2.00343 2.01879 2.02320 2.03853 2.04194 2.05607 2.05883 2.06121 2.07985 2.08779 2.09647 2.11974 2.13382 2.14768 2.16047 2.17766 2.18449 2.18934 2.19451 2.20292 2.20663 2.22066 2.24215 2.24571 2.25278 2.26056 2.27823 2.33082 2.35673 2.37007 2.39326 2.40430 2.42457 2.43626 2.46302 2.46786 2.47597 2.48593 2.50578 2.50693 2.51468 2.51527 2.53499 2.54187 2.54672 2.54968 2.55744 2.55853 2.56288 2.56710 2.58100 2.59822 2.61633 2.62103 2.62515 2.63642 2.64928 2.66649 2.69790 2.72483 2.73683 2.75928 2.77265 2.77967 2.78773 2.81590 2.82764 2.83189 2.84934 2.85917 2.86212 2.87924 2.89684 2.90162 2.90764 2.93517 2.93824 2.95270 2.95914 2.96372 2.97891 2.99620 3.00942 3.02205 3.04399 3.04640 3.07308 3.08120 3.09133 3.11904 3.13460 3.15422 3.15929 3.19441 3.20481 3.21890 3.23226 3.24658 3.26438 3.29004 3.32937 3.34179 3.40008 3.47136 3.47963 3.49375 3.52206 3.58523 3.60194 3.68322 3.70411 3.71996 3.73394 3.73459 3.73909 3.73933 3.74696 3.74980 3.76088 3.77175 3.77671 3.78093 3.78471 3.79657 3.79930 3.80621 3.82838 3.84482 3.84693 3.86709 3.87294 3.88601 3.89963 3.90905 3.92235 3.94502 3.97310 4.04207 4.05473 4.08832 4.11684 4.13089 4.14337 4.17406 4.18976 4.25798 4.27602 4.30793 4.33648 4.41742 4.47563 4.68629 4.77971 4.91614 4.92038 4.93446 5.11070 5.13116 5.21686 5.22018 5.26606 5.67918 5.69477 6.32486 6.33414 6.36013 6.36819 6.38167 6.39128 6.41105 6.41865 6.43375 6.44086 6.46867 6.57361 6.73250 6.74383 6.75813 8.03048 8.04014 17.34349 17.34534 17.46161 17.46503 17.50365 17.51857 23.50409 23.60494 23.68553 23.79440 23.79552 23.84005 23.86410 23.91028 23.91486 23.91709 23.97592 23.99120 24.00101 24.02425 24.06326 35.68706 49.95412 49.96291 66.74846 66.76069 66.77559 66.81146 66.82066 189.22378 189.23504 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 40 41 S S F F F F F O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.021349 0.048407 -0.066972 -0.067144 -0.089637 -0.156576 -0.095767 -0.242372 -0.215905 0.118929 0.126534 -0.376669 0.665899 1.368009 0.621170 -0.701208 -0.664305 -1.306163 -0.524990 -0.855894 -0.476536 0.926595 0.190360 -0.631552 -0.631481 0.178133 0.179799 0.169216 0.149667 0.154812 0.148097 0.158314 0.155272 0.163475 0.254733 0.209291 0.223746 0.220724 0.222709 0.207879 0.220054 -0.00000 1.13063482e+00 -3.07766758e+00 -1.07462997e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8738 -7.8227 -2.7314 8.7700 -144.1019 -168.7989 -161.8774 2.1083 4.8548 9.3290 14.1575 -10.5395 -3.6180 2.1083 4.8548 9.3290 29.0429 -25.1719 -3.3040 -12.4746 -57.1054 -74.7686 -7.1341 16.1585 -6.5453 -9.5433 -5820.5506 -4482.9235 -1277.9534 40.1812 -81.3153 32.8306 45.7982 -5.4496 42.5555 -1712.9236 -1262.9378 -904.2055 176.9515 96.2716 5.6965 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2082.5336414 6.164E-9 6.781E-6 10.0424368,-7.3585872,-2.6838496,-1.3114669,-5.3515643,-6.4687327 C01 [X(C15H16F5N1O2S2)] -0.719721 3.2518571 -0.9014595 0.000009090 -0.000000748 -0.000005308 0.000002450 0.000000738 -0.000006062 0.000004946 -0.000001796 0.000002017 0.000002482 0.000001808 0.000007602 -0.000002474 0.000005256 0.000000516 0.000000208 0.000010349 -0.000009800 -0.000001207 0.000000722 -0.000013083 -0.000001173 -0.000001097 0.000006752 -0.000007929 -0.000002692 0.000007918 -0.000001760 0.000001824 -0.000004433 -0.000005066 0.000002439 -0.000000705 0.000000143 0.000001047 0.000007252 0.000000737 -0.000007471 0.000001369 -0.000008940 -0.000001664 0.000001472 0.000005380 0.000005653 -0.000002573 -0.000001025 -0.000003909 -0.000000991 -0.000008001 -0.000002295 -0.000001539 -0.000017163 0.000006522 0.000002606 0.000016109 -0.000004763 0.000001485 0.000009619 0.000007420 0.000022418 -0.000002934 0.000003666 -0.000026585 0.000005117 -0.000011316 0.000014472 -0.000002015 -0.000017021 -0.000003354 -0.000002873 -0.000002434 0.000010862 0.000006002 -0.000001968 -0.000012958 0.000002944 0.000000392 0.000003566 0.000002328 0.000000416 -0.000003888 -0.000002325 0.000001798 -0.000002692 -0.000000582 0.000000872 0.000001107 -0.000003873 -0.000000715 0.000001061 -0.000002167 -0.000000707 -0.000002831 -0.000008654 -0.000001231 0.000002734 -0.000004913 -0.000001970 0.000000148 -0.000003040 0.000001111 0.000004604 -0.000000287 0.000004526 -0.000006514 0.000008331 0.000002300 0.000012035 0.000005486 0.000000132 0.000014761 0.000003694 0.000002562 0.000012353 0.000000257 0.000000918 -0.000009810 0.000002801 0.000001926 -0.000013379 0.000000278 -0.000000597 -0.000012606 385.2880159999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;6;7;10;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0F0F0F0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9021,1.0176,-1.7829;-3.2656,1.2584,-1.2592;2.5967,-2.6993,-1.157;3.4942,-1.4951,.4147;2.3199,-3.2417,.9277;-2.03,-3.7022,.3275;-3.2309,-2.1626,-.6938;2.9218,1.3599,.8452;-3.3627,.3709,1.226;.0184,-2.1002,.228;-.7237,2.8375,1.3701;-.2048,2.2124,.0494;-.1395,.7022,.0612;1.1012,.0312,.0298;-1.2923,-.0952,.1497;-.8068,4.3578,1.2032;.1511,2.4574,2.5684;1.1166,-1.3594,.1239;-1.1552,-1.4895,.2362;2.3668,.8487,-.1019;-2.6856,.4869,.2234;2.3901,-2.1966,.0847;-2.3795,-2.3857,.374;4.3874,2.0463,-1.53;-4.9306,1.7574,-.7065;.783,2.6268,-.1568;-.8485,2.5361,-.7703;-1.7359,2.4647,1.5555;.184,4.7837,1.01;-1.2004,4.8251,2.1108;-1.4616,4.6333,.3705;-.2461,2.9027,3.4853;.194,1.3746,2.7168;1.1759,2.8165,2.4332;-2.9414,-2.209,1.2911;4.8116,2.2201,-2.5196;5.1044,1.515,-.9049;4.11,2.995,-1.0714;-4.8531,2.434,.1442;-5.3901,2.2719,-1.5512;-5.5158,.8772,-.4422; Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization dithiopyr CONF33 octanol EM64L-G16RevC.01 117 C1[X(C15H16F5NO2S2)] 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 0 0 385.2880159999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;6;7;10;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0F0F0F0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9021,1.0176,-1.7829;-3.2656,1.2584,-1.2592;2.5967,-2.6993,-1.157;3.4942,-1.4951,.4147;2.3199,-3.2417,.9277;-2.03,-3.7022,.3275;-3.2309,-2.1626,-.6938;2.9218,1.3599,.8452;-3.3627,.3709,1.226;.0184,-2.1002,.228;-.7237,2.8375,1.3701;-.2048,2.2124,.0494;-.1395,.7022,.0612;1.1012,.0312,.0298;-1.2923,-.0952,.1497;-.8068,4.3578,1.2032;.1511,2.4574,2.5684;1.1166,-1.3594,.1239;-1.1552,-1.4895,.2362;2.3668,.8487,-.1019;-2.6856,.4869,.2234;2.3901,-2.1966,.0847;-2.3795,-2.3857,.374;4.3874,2.0463,-1.53;-4.9306,1.7574,-.7065;.783,2.6268,-.1568;-.8485,2.5361,-.7703;-1.7359,2.4647,1.5555;.184,4.7837,1.01;-1.2004,4.8251,2.1108;-1.4616,4.6333,.3705;-.2461,2.9027,3.4853;.194,1.3746,2.7168;1.1759,2.8165,2.4332;-2.9414,-2.209,1.2911;4.8116,2.2201,-2.5196;5.1044,1.515,-.9049;4.11,2.995,-1.0714;-4.8531,2.434,.1442;-5.3901,2.2719,-1.5512;-5.5158,.8772,-.4422; Optimization dithiopyr CONF33 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 40 41 32 32 19 19 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/3_herbicides/dithiopyr/gaussian/octanol/CONF33/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 1 2 2 3 4 5 6 7 8 9 10 10 11 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 23 24 24 24 25 25 25 20 24 21 25 22 22 22 23 23 20 21 18 19 12 16 17 28 13 26 27 14 15 18 20 19 21 29 30 31 32 33 34 22 23 35 36 37 38 39 40 41 1.7722 1.8243 1.7691 1.824 1.3555 1.3492 1.3445 1.3629 1.3838 1.211 1.2154 1.3288 1.323 1.5505 1.5317 1.5315 1.0944 1.5116 1.0909 1.0914 1.4109 1.4045 1.394 1.5124 1.4037 1.5118 1.0957 1.094 1.0946 1.094 1.0938 1.0943 1.5245 1.5235 1.09 1.0907 1.0897 1.0897 1.0896 1.0906 1.0896 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 20 21 18 12 12 12 16 16 17 11 11 11 13 13 26 12 12 14 13 13 18 13 13 19 11 11 11 29 29 30 11 11 11 32 32 33 10 10 14 10 10 15 1 1 8 2 2 9 3 3 3 4 4 5 6 6 6 7 7 19 1 1 1 36 36 37 2 2 2 39 39 40 1 2 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 25 19 16 17 28 17 28 28 13 26 27 26 27 27 14 15 15 18 20 20 19 21 21 29 30 31 30 31 31 32 33 34 33 34 34 14 22 22 15 23 23 8 14 14 9 15 15 4 5 18 5 18 18 7 19 35 19 35 35 36 37 38 37 38 38 39 40 41 40 41 41 99.6798 99.476 118.4427 108.9947 112.0374 108.4546 111.2544 107.8386 108.1311 114.2386 108.1192 108.8302 109.9895 109.1257 106.2263 120.8595 122.1574 116.9476 118.8618 118.7372 122.4009 119.1859 122.7476 117.9997 110.8535 110.6788 111.4191 107.7934 107.9953 107.9608 110.3273 111.9767 110.9088 107.6688 108.0604 107.7451 123.5252 112.7226 123.7367 123.0129 116.2201 120.7565 124.2799 112.7616 122.9243 123.3866 115.4179 121.1266 106.9866 107.1024 110.7652 107.0667 113.0677 111.5402 106.6913 111.0421 108.5126 109.2562 107.8177 113.2637 106.308 109.8997 110.0024 110.0154 110.0071 110.5225 109.9675 106.1956 110.0451 109.9865 110.5161 110.0412 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 24 24 20 20 20 25 25 21 21 21 19 19 18 18 16 16 16 17 17 17 28 28 28 12 12 12 17 17 17 28 28 28 12 12 12 16 16 16 28 28 28 11 11 26 26 27 27 12 12 15 15 12 12 14 14 13 13 20 20 13 13 18 18 13 13 21 21 13 13 19 19 10 10 10 14 14 14 10 10 10 15 15 15 1 1 1 1 1 2 2 2 2 2 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 24 24 24 21 21 25 25 25 18 18 19 19 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 8 14 36 37 38 9 15 39 40 41 14 22 15 23 13 26 27 13 26 27 13 26 27 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 18 20 18 20 19 21 19 21 10 22 10 22 1 8 1 8 10 23 10 23 2 9 2 9 3 4 5 3 4 5 6 7 35 6 7 35 1.4119 179.3357 -179.963 61.0131 -60.8939 2.0474 179.0545 60.0379 178.9989 -61.9335 0.3697 -178.2458 -0.4795 -179.3089 -177.2237 59.9713 -55.0038 59.2073 -63.5977 -178.5728 -60.0678 177.1272 62.1522 -62.2009 178.241 58.1008 61.8322 -57.7259 -177.866 -179.7472 60.6947 -59.4454 -179.3408 -59.4379 60.9602 58.3688 178.2717 -61.3302 -59.8757 60.0272 -179.5747 -112.0938 65.6723 9.6891 -172.5449 125.8481 -56.3859 176.1562 -3.72 -1.7222 178.4016 -176.2228 0.7443 1.6259 178.593 0.7652 179.2295 -179.3634 -0.899 -93.9226 84.0336 86.2058 -95.838 -0.5522 178.2257 -177.6633 1.1146 69.7047 -113.2145 -113.2941 63.7867 80.2602 -159.6686 -38.9353 -98.3518 21.7193 142.4526 -6.2781 -123.6887 116.1131 174.8642 57.4536 -62.7446 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00122 0.00166 0.00188 0.00271 0.00275 0.00309 0.00334 0.00504 0.00763 0.01087 0.01348 0.01808 0.01853 0.02022 0.02169 0.02465 0.02586 0.02677 0.02904 0.03209 0.03794 0.04160 0.04336 0.04461 0.04506 0.04543 0.04660 0.04687 0.04944 0.06044 0.06254 0.07514 0.07530 0.07556 0.07747 0.07752 0.07938 0.10601 0.10618 0.11374 0.11952 0.12205 0.12256 0.12357 0.12733 0.13359 0.13587 0.13711 0.13755 0.14302 0.14341 0.14535 0.14585 0.14628 0.15008 0.15482 0.16163 0.17112 0.17380 0.17983 0.18267 0.18577 0.19342 0.19515 0.20477 0.20809 0.21021 0.21120 0.21840 0.22220 0.22825 0.23205 0.23898 0.24161 0.24413 0.24583 0.26324 0.28018 0.28044 0.28581 0.29111 0.29660 0.31022 0.31253 0.32531 0.32706 0.32804 0.32991 0.33016 0.33093 0.33178 0.33263 0.33543 0.33879 0.33908 0.34117 0.34203 0.34253 0.34286 0.34424 0.34645 0.34701 0.34993 0.35004 0.35817 0.37001 0.38079 0.41987 0.46680 0.47776 0.49464 0.51086 0.55743 0.56444 0.57874 0.78218 0.80102 Angle between quadratic step and forces= 79.78 degrees. 1 2 0.00042945 0.00000010 0.00000008 0.00000000 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 A66 A67 A68 A69 A70 A71 A72 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 3.34901 3.44749 3.34314 3.44678 2.56150 2.54953 2.54079 2.57553 2.61503 2.28839 2.29669 2.51111 2.50010 2.93005 2.89446 2.89413 2.06817 2.85660 2.06147 2.06246 2.66617 2.65421 2.63419 2.85804 2.65255 2.85686 2.07052 2.06743 2.06845 2.06736 2.06703 2.06788 2.88083 2.87906 2.05977 2.06106 2.05918 2.05916 2.05908 2.06086 2.05901 1.73974 1.73618 2.06722 1.90232 1.95542 1.89289 1.94176 1.88214 1.88724 1.99384 1.88704 1.89944 1.91968 1.90460 1.85400 2.10940 2.13205 2.04112 2.07453 2.07236 2.13630 2.08019 2.14235 2.05948 1.93476 1.93171 1.94463 1.88135 1.88487 1.88427 1.92558 1.95436 1.93572 1.87918 1.88601 1.88051 2.15592 1.96738 2.15961 2.14698 2.02842 2.10760 2.16909 1.96806 2.14543 2.15350 2.01442 2.11406 1.86727 1.86929 1.93322 1.86867 1.97340 1.94674 1.86211 1.93805 1.89390 1.90688 1.88177 1.97682 1.85543 1.91811 1.91990 1.92013 1.91999 1.92898 1.91930 1.85346 1.92065 1.91963 1.92887 1.92058 0.02464 3.13000 -3.14095 1.06488 -1.06280 0.03573 3.12509 1.04786 3.12412 -1.08094 0.00645 -3.11098 -0.00837 -3.12953 -3.09314 1.04670 -0.96000 1.03336 -1.10999 -3.11668 -1.04838 3.09145 1.08476 -1.08561 3.11089 1.01405 1.07918 -1.00751 -3.10435 -3.13718 1.05932 -1.03752 -3.13009 -1.03739 1.06396 1.01873 3.11143 -1.07041 -1.04503 1.04767 -3.13417 -1.95641 1.14620 0.16911 -3.01148 2.19646 -0.98412 3.07451 -0.06493 -0.03006 3.11369 -3.07567 0.01299 0.02838 3.11704 0.01335 3.12814 -3.13048 -0.01569 -1.63926 1.46666 1.50458 -1.67269 -0.00964 3.11063 -3.10081 0.01945 1.21658 -1.97596 -1.97735 1.11329 1.40081 -2.78674 -0.67955 -1.71656 0.37907 2.48627 -0.10957 -2.15878 2.02656 3.05196 1.00275 -1.09510 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00002 -0.00003 -0.00001 0.00001 -0.00000 -0.00001 -0.00004 0.00001 -0.00002 0.00003 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00002 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00004 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00006 0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00007 0.00006 0.00002 0.00005 -0.00007 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00005 0.00003 0.00000 -0.00005 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00008 -0.00008 0.00011 0.00010 0.00010 -0.00006 -0.00002 -0.00001 -0.00001 -0.00001 -0.00008 -0.00014 -0.00002 0.00002 0.00037 0.00037 0.00038 0.00038 0.00038 0.00039 0.00038 0.00037 0.00038 0.00038 0.00038 0.00038 0.00035 0.00034 0.00035 0.00036 0.00035 0.00036 0.00034 0.00036 0.00035 0.00036 0.00038 0.00037 0.00036 0.00038 0.00037 0.00008 0.00014 0.00008 0.00014 0.00005 0.00011 0.00003 -0.00006 -0.00002 -0.00012 -0.00012 -0.00019 -0.00007 -0.00013 0.00010 0.00017 0.00020 0.00027 0.00003 0.00002 -0.00007 -0.00007 0.00009 0.00005 0.00015 0.00011 0.00004 0.00008 -0.00002 0.00002 -0.00054 -0.00052 -0.00052 -0.00060 -0.00058 -0.00058 -0.00049 -0.00049 -0.00047 -0.00045 -0.00045 -0.00043 0.00008 -0.00002 -0.00003 -0.00001 0.00001 -0.00000 -0.00001 -0.00004 0.00001 -0.00002 0.00003 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00002 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00004 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00006 0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00007 0.00006 0.00002 0.00005 -0.00007 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00005 0.00003 0.00000 -0.00005 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00008 -0.00008 0.00011 0.00010 0.00010 -0.00006 -0.00002 -0.00001 -0.00001 -0.00001 -0.00008 -0.00014 -0.00002 0.00002 0.00037 0.00037 0.00038 0.00038 0.00038 0.00039 0.00038 0.00037 0.00038 0.00038 0.00038 0.00038 0.00035 0.00034 0.00035 0.00036 0.00035 0.00036 0.00034 0.00036 0.00035 0.00036 0.00038 0.00037 0.00036 0.00038 0.00037 0.00008 0.00014 0.00008 0.00014 0.00005 0.00011 0.00003 -0.00006 -0.00002 -0.00012 -0.00012 -0.00019 -0.00007 -0.00013 0.00010 0.00017 0.00020 0.00027 0.00003 0.00002 -0.00007 -0.00007 0.00009 0.00005 0.00015 0.00011 0.00004 0.00008 -0.00002 0.00002 -0.00054 -0.00052 -0.00052 -0.00060 -0.00058 -0.00058 -0.00049 -0.00049 -0.00047 -0.00045 -0.00045 -0.00043 3.34910 3.44747 3.34311 3.44677 2.56150 2.54953 2.54078 2.57549 2.61504 2.28837 2.29672 2.51111 2.50007 2.93004 2.89445 2.89412 2.06816 2.85661 2.06148 2.06246 2.66618 2.65420 2.63418 2.85808 2.65258 2.85689 2.07053 2.06744 2.06846 2.06737 2.06703 2.06789 2.88087 2.87909 2.05978 2.06107 2.05919 2.05917 2.05908 2.06086 2.05902 1.73972 1.73619 2.06721 1.90231 1.95539 1.89292 1.94177 1.88213 1.88725 1.99387 1.88702 1.89947 1.91967 1.90458 1.85399 2.10939 2.13205 2.04113 2.07452 2.07237 2.13629 2.08017 2.14237 2.05947 1.93477 1.93171 1.94461 1.88135 1.88488 1.88428 1.92559 1.95437 1.93572 1.87918 1.88600 1.88050 2.15593 1.96732 2.15966 2.14699 2.02840 2.10761 2.16910 1.96799 2.14549 2.15352 2.01448 2.11399 1.86727 1.86929 1.93322 1.86867 1.97343 1.94671 1.86211 1.93803 1.89395 1.90691 1.88178 1.97677 1.85544 1.91813 1.91991 1.92012 1.91997 1.92897 1.91929 1.85347 1.92066 1.91962 1.92886 1.92058 0.02456 3.12992 -3.14084 1.06498 -1.06270 0.03567 3.12507 1.04785 3.12411 -1.08095 0.00638 -3.11112 -0.00839 -3.12951 -3.09276 1.04707 -0.95962 1.03375 -1.10961 -3.11629 -1.04800 3.09183 1.08514 -1.08523 3.11127 1.01443 1.07952 -1.00716 -3.10400 -3.13682 1.05967 -1.03716 -3.12975 -1.03703 1.06431 1.01909 3.11181 -1.07004 -1.04467 1.04805 -3.13380 -1.95633 1.14634 0.16918 -3.01134 2.19651 -0.98401 3.07454 -0.06498 -0.03008 3.11358 -3.07579 0.01280 0.02831 3.11691 0.01345 3.12832 -3.13029 -0.01542 -1.63923 1.46669 1.50451 -1.67276 -0.00954 3.11068 -3.10066 0.01957 1.21662 -1.97588 -1.97738 1.11331 1.40027 -2.78726 -0.68007 -1.71717 0.37849 2.48568 -0.11006 -2.15926 2.02608 3.05150 1.00231 -1.09553 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.002390 0.000429 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.060042e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 687 A 662 A 662 1056 687 103 103 2804.1442189619 41 41 41 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 -0.0523279206 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.194559 0.000000 3.781637 7.073941 0.000000 3.390338 7.488637 2.173957 0.000000 5.082185 7.498795 2.171869 2.166269 0.000000 7.145335 5.352790 4.961393 5.949419 4.415174 0.000000 6.993834 3.467596 5.870578 6.848524 5.882669 2.203599 0.000000 2.650420 6.536295 4.537838 2.943502 4.641535 7.100220 7.254854 0.000000 6.979929 2.640683 7.114725 7.152487 6.740335 4.378770 3.181424 6.373271 0.000000 4.699018 4.927159 2.987482 3.533077 2.662642 2.602296 3.378119 4.558870 4.305110 0.000000 5.138066 3.983443 6.933057 6.121698 6.812892 6.749854 5.962078 3.968448 3.615120 5.122064 0.000000 3.799679 3.462874 5.781775 5.249955 6.073953 6.196098 5.371309 3.336996 3.840338 4.322102 1.550517 0.000000 3.570915 3.438831 4.532253 4.261141 4.728016 4.800417 4.281871 3.227803 3.443212 2.811848 2.571699 1.511645 0.000000 2.739009 4.715599 3.331816 2.864344 3.606046 4.881761 4.909599 2.396818 4.633888 2.398949 3.605767 2.542355 1.410878 0.000000 4.750405 2.776898 4.859354 4.994116 4.853255 3.685963 2.957007 4.512203 2.379530 2.396696 3.226935 2.553026 1.404549 2.399875 0.000000 5.816306 4.659962 8.182718 7.305956 8.222165 8.199152 7.210423 4.797699 4.735860 6.583105 1.531685 2.509209 3.887457 4.871979 4.601568 0.000000 5.345539 5.268934 6.815541 5.606927 6.314716 6.907939 6.589724 3.442500 4.301456 5.125117 1.531506 2.555697 3.074228 3.637760 3.801215 2.528301 0.000000 3.531908 5.288704 2.372042 2.399159 2.374210 3.928239 4.496118 3.342727 4.926791 1.328822 4.749094 3.809194 2.415022 1.393954 2.720677 6.127888 4.634246 0.000000 5.179163 3.773719 4.181060 4.652858 3.952836 2.381132 2.372063 5.011171 3.051856 1.322994 4.493800 3.826517 2.421954 2.728835 1.403671 5.936888 4.766916 2.278312 0.000000 1.772221 5.764713 3.708669 2.651660 4.218236 6.342470 6.383829 1.210965 5.900824 3.784201 3.959021 2.914792 2.515912 1.512408 3.787317 4.908090 3.824699 2.547515 4.240993 0.000000 5.960643 1.769115 6.321386 6.492727 6.281211 4.241350 2.856262 5.708956 1.215357 3.742260 3.269451 3.026959 2.560368 3.819059 1.511785 4.412923 4.174796 4.227989 2.499650 5.075850 0.000000 3.752576 6.762408 1.355485 1.349153 1.344529 4.675712 5.674752 3.675600 6.402272 2.377971 6.057211 5.116067 3.847411 2.574396 4.240303 7.377735 5.730776 1.524470 3.618259 3.051098 5.743067 0.000000 6.643040 4.090500 5.215812 5.941004 4.808723 1.362912 1.383813 6.508113 3.048178 2.419207 5.569132 5.096824 3.827647 4.251526 2.545330 6.973899 5.888553 3.652217 1.523534 5.763292 2.892752 4.782057 0.000000 1.824332 7.698188 5.085910 4.137804 6.186907 8.813497 8.743703 2.874153 8.394423 6.274745 5.929574 4.859008 4.983059 4.158403 6.298111 6.308172 5.908637 5.003222 6.807419 2.748854 7.452067 4.959742 8.310128 0.000000 7.940856 1.823955 8.759343 9.100255 8.957253 6.268237 4.272685 8.014148 2.848705 6.344083 4.814209 4.807513 4.965667 6.317051 4.171636 5.235884 6.085898 6.853754 5.068031 7.378660 2.742091 8.357817 4.984108 9.358769 0.000000 3.118320 4.413555 5.714646 4.966630 6.162580 6.942907 6.272061 2.680176 4.918199 4.803901 2.155500 1.090884 2.145351 2.621635 3.436618 2.715438 2.802607 4.010016 4.566714 2.381845 4.093356 5.089816 5.950516 3.900481 5.805520 0.000000 4.171100 2.777415 6.279243 6.042749 6.804824 6.443453 5.268773 4.267165 3.872300 4.821199 2.165099 1.091404 2.134791 3.273557 2.822638 2.686049 3.485969 4.453877 4.160841 3.692266 2.926082 5.798144 5.279955 5.313323 4.156223 1.745443 0.000000 5.894900 3.423147 7.266098 6.658517 7.028989 6.294880 5.357867 4.839339 2.671962 5.067358 1.094428 2.162454 2.808507 4.037155 2.954016 2.137958 2.141605 4.981019 4.208736 4.710753 2.566812 6.396459 5.033571 6.869477 3.977845 3.050136 2.490373 0.000000 5.419497 5.429222 8.155465 7.122842 8.305120 8.796443 7.925605 4.386874 5.665566 6.930111 2.177472 2.772176 4.202703 4.938351 5.169411 1.095673 2.800171 6.276348 6.460986 4.635213 5.226474 7.378819 7.640407 5.622522 6.185773 2.524326 3.047420 3.059595 0.000000 6.818182 5.323839 9.039507 8.053624 8.880588 8.751179 7.798509 5.531852 5.029777 7.279403 2.174043 3.473658 4.724828 5.710387 5.297496 1.094037 2.764322 6.896706 6.587094 5.782130 4.958681 8.142506 7.510148 7.224942 5.591269 3.729390 3.696445 2.483233 1.769189 0.000000 6.062348 4.159355 8.518823 7.881620 8.753623 8.354972 7.102637 5.491340 4.744907 6.895706 2.183728 2.746514 4.158951 5.278548 4.736667 1.094578 3.487921 6.528487 6.131900 5.404054 4.325827 7.846329 7.078763 6.671967 4.632981 3.056572 2.464837 2.486397 1.771898 1.770186 0.000000 6.420207 5.859297 7.811260 6.539113 7.133009 7.535192 7.213299 4.402981 4.607392 5.975714 2.169426 3.504756 4.071591 4.690529 4.605252 2.763910 1.094001 5.596632 5.538476 4.890313 4.735787 6.672101 6.496086 6.881588 6.389606 3.794766 4.313619 2.476941 3.138487 2.548568 3.764837 0.000000 5.263848 5.271713 6.113551 4.942254 5.387944 6.035601 5.989493 3.308120 3.985026 4.277696 2.189927 2.824110 2.759554 3.138004 3.310480 3.491673 1.093824 3.879294 4.021999 3.597606 3.911186 4.950111 5.123606 6.005863 6.174723 3.189412 3.820428 2.502285 3.812482 3.770611 4.343410 1.766263 0.000000 4.898072 5.982331 6.732909 5.295155 6.346373 7.563370 7.347744 2.773341 5.295033 5.511460 2.176958 2.820160 3.438949 3.679552 4.447939 2.796332 1.094278 4.772262 5.366740 3.423074 5.022112 5.667496 6.629002 5.158849 6.947560 2.626467 3.799877 3.061446 2.622818 3.128108 3.809447 1.771032 1.767345 0.000000 7.348909 4.316513 6.074839 6.534095 5.373957 1.997238 2.006508 6.878403 2.614866 3.146728 5.512768 5.345983 4.223544 4.790807 2.913808 6.905505 5.741932 4.307127 2.195677 6.282267 2.910851 5.466209 1.089986 8.931756 4.866229 6.273152 5.580834 4.833890 7.664459 7.292526 7.060728 6.181279 4.970401 6.596291 0.000000 2.373854 8.231391 5.564490 4.914169 6.922751 9.486187 9.339425 3.953945 9.179850 7.013596 6.793494 5.636019 5.786063 5.005822 7.052975 7.070820 6.903990 5.784006 7.547097 3.701778 8.169296 5.670484 9.016608 1.090667 9.920368 4.688070 5.932744 7.716015 6.359625 8.023154 7.316445 7.880762 7.032578 6.172908 9.708132 0.000000 2.422569 8.381485 4.910459 3.659875 5.808425 8.923975 9.113038 2.801903 8.805810 6.342012 6.394680 5.439198 5.393757 4.370453 6.680066 6.889738 6.122693 5.022270 7.036447 2.929678 7.938199 4.703514 8.535807 1.089670 10.039963 4.524399 6.041401 7.331130 6.209784 7.733143 7.379953 7.058896 6.103105 5.316942 9.133721 1.786195 0.000000 2.423944 7.579644 5.892638 4.769633 6.789548 9.192901 8.979602 2.785494 8.246576 6.662714 5.417644 4.526163 4.959642 4.364594 6.342387 5.586255 5.404651 5.417627 7.038678 2.930086 7.358540 5.590020 8.553090 1.089661 9.132253 3.469985 4.988803 6.430902 4.790064 6.455660 5.983820 6.304617 5.684284 4.574186 9.076628 1.786098 1.790885 0.000000 8.115551 2.423104 9.140172 9.229779 9.180364 6.756946 4.945905 7.879986 2.765455 6.655591 4.326361 4.654564 5.022332 6.421836 4.367577 4.603803 5.560478 7.073048 5.392240 7.396037 2.914690 8.597040 5.422239 9.398890 1.089617 5.647468 4.108942 3.421971 5.625230 4.788272 4.048510 5.710250 5.763158 6.460233 5.150460 10.027406 10.054727 9.062544 0.000000 8.389675 2.371865 9.415765 9.848169 9.797386 7.107019 5.006157 8.698402 3.928940 7.178600 5.534332 5.427076 5.712486 7.046789 5.028693 5.739710 6.907218 7.637408 5.939426 8.018485 3.694533 9.120004 5.870527 9.780072 1.090559 6.338611 4.615803 4.800224 6.628677 6.122328 4.970136 7.226655 7.085409 7.699614 5.844083 10.247736 10.541629 9.539659 1.785749 0.000000 8.525164 2.424123 8.894672 9.356469 8.957719 5.806419 3.811076 8.548938 2.770361 6.319925 5.485565 5.498369 5.402700 6.687590 4.374230 6.082500 6.608665 7.022295 5.007633 7.890084 2.933504 8.498767 4.598818 10.031127 1.089582 6.543595 4.964255 4.560614 7.061003 6.381775 5.586205 6.877339 6.544382 7.537101 4.376842 10.619620 10.649470 9.876147 1.790707 1.786317 0.000000 C15H16F5NO2S2 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 0 0 385.2880159999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;6;7;10;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0F0F0F0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8625,-1.3019,-1.6603;3.2946,-.6449,-1.4839;-3.0652,2.3963,-.8969;-3.6816,1.0208,.6696;-2.7458,2.9038,1.1905;1.4465,4.0225,.374;2.7956,2.7125,-.7748;-2.6743,-1.7309,.9484;3.4103,.1637,1.0273;-.3487,2.1394,.3193;1.1725,-2.6695,1.2116;.4896,-2.0844,-.0515;.2057,-.6018,.027;-1.1192,-.121,.0914;1.2332,.3541,.0858;1.4662,-4.1544,.977;.3252,-2.4633,2.4706;-1.3315,1.2482,.2443;.8997,1.709,.2379;-2.2577,-1.1118,-.0053;2.6984,-.0176,.0591;-2.7133,1.8886,.3096;1.9864,2.7714,.3462;-4.1641,-2.5469,-1.3701;5.0447,-.9103,-1.044;-.4378,-2.6333,-.2208;1.1233,-2.2818,-.9179;2.1288,-2.1575,1.357;.5382,-4.7155,.8203;1.9774,-4.5884,1.8414;2.103,-4.3021,.099;.8374,-2.8753,3.3451;.1338,-1.4043,2.6663;-.6426,-2.9653,2.3766;2.622,2.6493,1.2232;-4.6172,-2.7484,-2.3415;-4.9121,-2.1486,-.6851;-3.7244,-3.4589,-.9674;5.1178,-1.6189,-.2195;5.5227,-1.3226,-1.9333;5.5101,.0375,-.7754; 0.2296012 0.1579919 0.1118930 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= 662 RedAO= T EigKep= 1.08D-06 NBF= 662 NBsUse= 657 1.00D-06 EigRej= 9.32D-07 NBFU= 657 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= 682 682 682 682 682 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2082.53364138872 -2082.53364139 1 2.076766830536e+03 -1.052438119177e+04 3.560986276226e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323663974 LenY= 11323191318 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12709 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= 770000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 5.71D-14 1.00D-09 XBig12= 2.43D+02 6.01D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.71D-14 1.00D-09 XBig12= 8.02D+01 1.51D+00. 123 vectors produced by pass 2 Test12= 5.71D-14 1.00D-09 XBig12= 1.49D+00 8.76D-02. 123 vectors produced by pass 3 Test12= 5.71D-14 1.00D-09 XBig12= 6.54D-03 7.20D-03. 123 vectors produced by pass 4 Test12= 5.71D-14 1.00D-09 XBig12= 1.85D-05 2.59D-04. 112 vectors produced by pass 5 Test12= 5.71D-14 1.00D-09 XBig12= 2.98D-08 1.03D-05. 51 vectors produced by pass 6 Test12= 5.71D-14 1.00D-09 XBig12= 4.10D-11 4.81D-07. 3 vectors produced by pass 7 Test12= 5.71D-14 1.00D-09 XBig12= 5.41D-14 2.93D-08. 3 vectors produced by pass 8 Test12= 5.71D-14 1.00D-09 XBig12= 9.53D-17 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 784 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 312.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.243 7.053 312.032 2.187 13.668 268.321 376.619 6.141 348.540 3.472 17.474 339.716 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT49373.200S 2023-02-25T11:19:29.000 -88.87899 -88.87894 -24.73253 -24.72836 -24.72739 -24.70391 -24.70254 -19.14764 -19.14688 -14.35430 -10.44970 -10.35291 -10.31229 -10.31191 -10.26821 -10.26158 -10.24335 -10.23802 -10.23538 -10.20220 -10.20182 -10.18459 -10.18077 -10.15474 -10.15177 -7.96563 -7.96561 -5.92906 -5.92902 -5.92486 -5.92481 -5.92074 -5.92070 -1.33744 -1.27126 -1.25037 -1.24587 -1.21392 -1.08488 -1.08441 -1.00184 -0.87585 -0.85164 -0.81563 -0.81478 -0.80471 -0.75884 -0.75038 -0.71930 -0.69709 -0.69085 -0.68250 -0.66742 -0.64510 -0.61755 -0.61530 -0.60097 -0.59630 -0.58063 -0.56718 -0.56315 -0.55444 -0.54170 -0.52727 -0.50448 -0.49476 -0.49077 -0.48706 -0.48485 -0.47555 -0.46792 -0.46135 -0.46104 -0.45548 -0.44981 -0.44437 -0.44372 -0.44135 -0.43491 -0.43200 -0.42807 -0.42447 -0.41997 -0.41627 -0.41235 -0.41168 -0.40540 -0.39389 -0.38360 -0.37539 -0.37068 -0.36608 -0.36055 -0.34987 -0.33648 -0.32753 -0.31829 -0.30792 -0.30634 -0.28816 -0.28551 -0.27453 -0.27203 -0.08683 -0.07159 -0.05325 -0.04708 -0.00802 -0.00357 0.00259 0.01732 0.01903 0.02473 0.02935 0.03272 0.03429 0.03631 0.04071 0.04368 0.04860 0.05373 0.05634 0.05819 0.05929 0.06073 0.06643 0.06881 0.07094 0.08014 0.08488 0.08701 0.08780 0.08951 0.09146 0.09501 0.09933 0.10130 0.10346 0.10928 0.11148 0.11455 0.11645 0.11859 0.12067 0.12542 0.12761 0.12841 0.13097 0.13834 0.14113 0.14366 0.14634 0.14888 0.15246 0.15489 0.15665 0.16141 0.16425 0.16781 0.17176 0.17371 0.17782 0.18073 0.18332 0.18448 0.18952 0.19485 0.19810 0.19876 0.20060 0.20447 0.20890 0.21084 0.21225 0.21369 0.21951 0.22043 0.22517 0.22754 0.23262 0.23522 0.23773 0.24153 0.24584 0.24865 0.25408 0.25636 0.25879 0.26048 0.26356 0.26427 0.26842 0.26971 0.27541 0.27858 0.28273 0.28505 0.28835 0.29184 0.29323 0.29867 0.30210 0.30509 0.31177 0.31672 0.31713 0.32065 0.32316 0.32760 0.33348 0.33452 0.34087 0.34163 0.34688 0.34868 0.34925 0.35411 0.35829 0.36169 0.36410 0.36764 0.37045 0.37282 0.37665 0.38044 0.38439 0.39217 0.39383 0.39734 0.40079 0.40369 0.40830 0.41297 0.41721 0.42565 0.42846 0.43163 0.43551 0.44056 0.44402 0.44542 0.44886 0.45669 0.46594 0.47053 0.47668 0.48191 0.48845 0.49200 0.49647 0.50302 0.51223 0.51967 0.52437 0.53768 0.54396 0.54649 0.55665 0.55872 0.56132 0.56598 0.57306 0.57868 0.58562 0.59276 0.59765 0.60347 0.60771 0.62549 0.62660 0.63531 0.63961 0.64045 0.64636 0.65443 0.65633 0.66383 0.66409 0.67567 0.67731 0.68201 0.68878 0.69195 0.69706 0.70381 0.70691 0.71049 0.71731 0.72137 0.72668 0.72958 0.73597 0.74192 0.74549 0.74599 0.75137 0.75954 0.76416 0.76588 0.78137 0.78852 0.79424 0.79677 0.80272 0.81614 0.83147 0.83661 0.84305 0.84599 0.85697 0.86934 0.87943 0.89306 0.90219 0.90307 0.91026 0.91480 0.92766 0.93140 0.93412 0.94297 0.94368 0.96510 0.97549 0.98259 0.98996 0.99662 1.00646 1.02618 1.03481 1.05477 1.05963 1.07108 1.07912 1.08216 1.09029 1.10289 1.10683 1.11278 1.11891 1.12786 1.13645 1.14350 1.14995 1.15127 1.16693 1.17905 1.18681 1.20726 1.21954 1.22605 1.23759 1.24071 1.25059 1.26461 1.28393 1.28540 1.29972 1.32505 1.32671 1.34216 1.35498 1.38563 1.39045 1.40192 1.40959 1.41425 1.41938 1.42852 1.43636 1.44260 1.44975 1.45077 1.45313 1.45623 1.46175 1.47192 1.47462 1.48012 1.48334 1.49086 1.49640 1.50279 1.50420 1.51430 1.51872 1.52666 1.53081 1.53762 1.54847 1.55121 1.55594 1.55703 1.56288 1.57245 1.57479 1.58043 1.58222 1.59583 1.60291 1.60819 1.61242 1.61724 1.62633 1.63565 1.64348 1.64963 1.66444 1.67249 1.67877 1.68131 1.68894 1.69552 1.70439 1.71268 1.71750 1.72073 1.73805 1.73891 1.74340 1.75807 1.77068 1.77644 1.79154 1.80499 1.80524 1.81335 1.82752 1.83451 1.84467 1.84770 1.85427 1.86032 1.87102 1.88901 1.88997 1.90375 1.91318 1.91847 1.93316 1.93889 1.95116 1.96565 1.97074 1.97701 1.98607 2.00343 2.01879 2.02320 2.03853 2.04194 2.05607 2.05883 2.06121 2.07985 2.08779 2.09647 2.11974 2.13382 2.14768 2.16047 2.17766 2.18449 2.18934 2.19451 2.20292 2.20663 2.22066 2.24215 2.24571 2.25278 2.26056 2.27823 2.33082 2.35673 2.37007 2.39326 2.40430 2.42457 2.43626 2.46302 2.46786 2.47597 2.48593 2.50578 2.50693 2.51468 2.51527 2.53499 2.54187 2.54672 2.54968 2.55744 2.55853 2.56288 2.56710 2.58100 2.59822 2.61633 2.62103 2.62515 2.63642 2.64928 2.66649 2.69790 2.72483 2.73683 2.75928 2.77265 2.77967 2.78773 2.81590 2.82764 2.83189 2.84934 2.85917 2.86212 2.87924 2.89684 2.90162 2.90764 2.93517 2.93824 2.95270 2.95914 2.96372 2.97891 2.99620 3.00942 3.02205 3.04399 3.04640 3.07308 3.08120 3.09133 3.11904 3.13460 3.15422 3.15929 3.19441 3.20481 3.21890 3.23226 3.24658 3.26438 3.29004 3.32937 3.34179 3.40008 3.47136 3.47963 3.49375 3.52206 3.58523 3.60194 3.68322 3.70411 3.71996 3.73394 3.73459 3.73909 3.73933 3.74696 3.74980 3.76088 3.77175 3.77671 3.78093 3.78471 3.79657 3.79930 3.80621 3.82838 3.84482 3.84693 3.86709 3.87294 3.88601 3.89963 3.90905 3.92235 3.94502 3.97310 4.04207 4.05473 4.08832 4.11684 4.13089 4.14337 4.17406 4.18976 4.25798 4.27602 4.30793 4.33648 4.41742 4.47563 4.68629 4.77971 4.91614 4.92038 4.93446 5.11070 5.13116 5.21686 5.22018 5.26606 5.67918 5.69477 6.32486 6.33414 6.36013 6.36819 6.38167 6.39128 6.41105 6.41865 6.43375 6.44086 6.46867 6.57361 6.73250 6.74383 6.75813 8.03048 8.04014 17.34349 17.34534 17.46161 17.46503 17.50365 17.51857 23.50409 23.60494 23.68553 23.79440 23.79552 23.84005 23.86410 23.91028 23.91486 23.91709 23.97592 23.99120 24.00101 24.02425 24.06326 35.68706 49.95412 49.96291 66.74846 66.76069 66.77559 66.81146 66.82066 189.22378 189.23504 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 40 41 S S F F F F F O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.021349 0.048407 -0.066972 -0.067144 -0.089637 -0.156576 -0.095767 -0.242373 -0.215905 0.118929 0.126534 -0.376669 0.665900 1.368009 0.621171 -0.701208 -0.664305 -1.306164 -0.524990 -0.855894 -0.476536 0.926595 0.190359 -0.631552 -0.631481 0.178133 0.179799 0.169216 0.149667 0.154812 0.148097 0.158314 0.155272 0.163475 0.254733 0.209291 0.223746 0.220724 0.222709 0.207879 0.220054 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 S S F F F F F O O N C C C C C C C C C C C C C C C 0.021349 0.048407 -0.066972 -0.067144 -0.089637 -0.156576 -0.095767 -0.242373 -0.215905 0.118929 0.295751 -0.018737 0.665900 1.368009 0.621171 -0.248633 -0.187244 -1.306164 -0.524990 -0.855894 -0.476536 0.926595 0.445092 0.022209 0.019160 -0.00000 1.13063607e+00 -3.07766813e+00 -1.07462959e+00 3.58243214e+02 7.05346733e+00 3.12031875e+02 2.18695507e+00 1.36682031e+01 2.68320933e+02 -6.4841 -0.0012 0.0010 0.0014 4.6262 7.1744 23.3672 26.2191 33.8792 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3159 25.9262 33.8738 40.2063 46.7226 50.7277 57.1417 65.1043 72.8839 92.1927 93.5792 124.3016 130.8944 137.3382 140.5050 140.5922 167.2890 173.6633 184.6995 210.2258 217.8791 231.8884 234.4333 245.4103 262.5293 268.6029 278.3350 297.8245 326.3048 341.1541 389.0453 405.2212 433.5213 444.9021 456.1113 484.2883 508.3789 530.2244 550.9041 557.5430 564.0540 586.3094 596.5016 663.0265 676.6926 693.7196 695.1821 712.1031 743.0212 746.3837 781.0544 813.4505 839.6424 887.5535 905.8411 913.6892 940.0917 947.5412 971.0091 979.2349 985.3513 987.5798 993.3750 999.3441 1014.7854 1043.5432 1079.2500 1109.5805 1130.0853 1133.6627 1141.5227 1187.1042 1192.2864 1238.1197 1250.0641 1283.0121 1326.9735 1347.9149 1358.4425 1359.6750 1360.6202 1364.4069 1384.2483 1393.1325 1403.1987 1420.5985 1430.3878 1437.6390 1448.9031 1449.8294 1457.3558 1457.4389 1474.5806 1482.8804 1489.0622 1496.5062 1502.8696 1583.3695 1597.6785 1677.6861 1701.6957 3012.0629 3021.1847 3041.3567 3054.3470 3055.3615 3069.9428 3074.9034 3081.9114 3084.8800 3088.5793 3109.1957 3124.1797 3150.7608 3151.5589 3152.4583 3153.5947 12.3076 7.9616 6.0640 2.6297 10.0065 5.0801 4.7665 4.3286 5.8507 4.9990 4.5500 7.6220 9.9799 5.5470 1.1634 1.0908 7.3619 8.8893 5.9765 8.9529 4.4472 1.1582 4.8470 1.6350 3.6111 3.9457 3.4561 9.1275 4.4382 5.7377 3.5256 3.6691 2.7184 4.0041 8.6176 8.6079 10.7289 12.5399 10.9290 9.7042 9.4996 11.2623 5.9546 9.1806 10.5616 6.7770 6.7093 9.6711 9.8461 7.4727 8.6634 4.9916 4.4346 3.1016 5.8003 2.5074 1.8002 1.7387 1.9795 1.9698 1.1929 1.1958 1.4983 1.3199 7.2652 4.5908 12.7784 7.0585 4.0407 3.1816 2.0046 4.1144 2.5100 10.4239 2.1301 1.8893 1.4149 2.7798 1.1587 1.1558 1.3569 1.4423 1.4652 1.5746 1.2578 1.2418 8.2988 3.8771 1.0623 1.0535 1.0501 1.0498 1.0494 1.0458 1.0588 1.0604 1.1050 10.7474 9.3578 12.4394 12.6206 1.0355 1.0355 1.0831 1.0285 1.0285 1.0605 1.1016 1.1023 1.1017 1.1013 1.1021 1.0881 1.1065 1.1062 1.1088 1.1088 0.0039 0.0032 0.0041 0.0025 0.0129 0.0077 0.0092 0.0108 0.0183 0.0250 0.0235 0.0694 0.1007 0.0616 0.0135 0.0127 0.1214 0.1580 0.1201 0.2331 0.1244 0.0367 0.1569 0.0580 0.1466 0.1677 0.1577 0.4770 0.2784 0.3934 0.3144 0.3550 0.3010 0.4670 1.0563 1.1895 1.6337 2.0771 1.9543 1.7773 1.7807 2.2810 1.2483 2.3778 2.8495 1.9216 1.9104 2.8894 3.2027 2.4527 3.1139 1.9460 1.8420 1.4395 2.8042 1.2333 0.9374 0.9197 1.0996 1.1129 0.6824 0.6871 0.8711 0.7767 4.4080 2.9455 8.7694 5.1201 3.0404 2.4092 1.5390 3.4161 2.1023 9.4147 1.9612 1.8323 1.4680 2.9757 1.2598 1.2590 1.4800 1.5820 1.6542 1.8005 1.4592 1.4765 10.0039 4.7212 1.3140 1.3048 1.3141 1.3138 1.3444 1.3550 1.3832 1.3992 1.4704 15.8752 14.0735 20.6286 21.5324 5.5349 5.5686 5.9029 5.6532 5.6568 5.8886 6.1367 6.1685 6.1773 6.1899 6.2773 6.2572 6.4717 6.4733 6.4926 6.4969 0.2309 0.2296 0.9722 0.1477 2.3897 1.3800 2.0014 1.7498 1.3425 0.7989 0.2213 1.1215 1.2362 0.3061 0.2716 0.0444 6.3750 4.6772 8.2592 1.5344 2.4408 0.8257 6.3528 1.7333 4.5363 6.9574 2.9740 12.0823 1.8698 10.6462 1.8310 5.6945 3.5291 8.3138 21.9430 19.4582 2.8966 6.7030 11.4173 9.1548 16.4143 1.2837 12.9585 13.9214 22.6284 2.5609 1.3261 2.7637 3.3514 3.1165 11.7068 21.8986 65.6556 164.4594 116.8918 160.9258 42.9766 38.9095 28.6999 61.8664 4.8126 4.9519 42.6010 18.1810 348.3188 264.2005 389.3480 212.4854 358.4392 194.6719 19.7333 214.8867 63.2039 126.2626 17.5932 1.5534 10.3999 90.8887 10.7365 8.5342 16.6902 33.0743 26.5498 116.5707 10.6604 6.4783 25.1192 43.2328 20.8715 22.3662 13.3765 14.6066 0.9997 3.5203 6.6349 7.8447 35.5923 52.1999 40.1831 461.1529 603.9343 47.2940 24.7203 5.3457 9.0748 8.9612 11.6915 44.5199 22.8735 72.1049 75.1093 37.4006 4.9388 1.3688 1.3262 1.5644 1.5013 0.11 -0.10 -0.05 -0.05 -0.01 -0.05 0.18 0.40 0.16 -0.08 -0.03 -0.32 -0.03 -0.23 0.35 -0.01 -0.00 -0.05 -0.03 -0.01 -0.06 -0.06 0.03 -0.01 0.01 0.00 -0.06 -0.01 -0.01 0.00 -0.03 0.04 0.10 -0.00 -0.01 0.06 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.04 0.03 0.17 -0.06 0.10 0.07 -0.01 -0.01 0.01 -0.01 -0.00 -0.02 -0.00 -0.01 -0.01 -0.01 -0.00 -0.04 0.01 0.02 0.05 -0.01 -0.00 -0.04 0.10 -0.09 -0.07 -0.04 -0.01 -0.10 0.00 -0.02 0.06 0.02 -0.04 0.08 -0.04 0.04 0.10 -0.04 0.03 0.18 -0.06 0.07 0.20 -0.02 -0.01 0.19 -0.08 0.13 0.10 -0.06 0.11 0.02 -0.06 0.11 0.07 0.01 0.01 -0.05 0.16 -0.14 -0.09 0.05 -0.07 -0.14 0.08 -0.07 -0.01 -0.01 -0.00 -0.09 -0.06 -0.01 -0.10 -0.03 -0.00 -0.12 0.04 -0.06 0.01 -0.09 0.08 -0.14 0.06 -0.08 -0.13 0.00 0.03 -0.06 -0.01 0.07 -0.16 0.05 -0.04 0.32 -0.04 0.09 0.07 -0.02 0.03 0.03 0.07 -0.10 -0.08 0.02 -0.01 0.04 -0.04 0.01 0.10 0.01 -0.02 0.06 0.01 -0.02 0.03 0.01 -0.01 0.01 0.01 -0.02 0.03 -0.06 -0.00 0.16 -0.06 0.08 0.08 0.02 -0.00 -0.00 0.02 -0.02 0.07 0.01 -0.00 0.02 0.01 -0.03 -0.05 0.02 0.01 -0.09 0.03 -0.04 0.13 0.04 -0.05 0.02 -0.06 0.05 -0.28 0.01 -0.02 0.04 0.04 -0.04 0.09 -0.03 0.00 0.10 -0.07 0.01 0.17 -0.08 0.02 0.19 -0.05 -0.05 0.18 -0.09 0.09 0.10 -0.04 0.09 0.04 -0.07 0.10 0.07 0.09 -0.16 0.07 0.06 -0.08 0.02 0.02 -0.03 -0.01 0.03 -0.04 0.06 -0.00 -0.00 -0.33 -0.12 0.12 -0.34 -0.04 0.04 -0.24 0.04 0.12 -0.09 -0.00 0.00 -0.03 -0.10 -0.12 0.09 0.05 -0.07 0.19 0.03 -0.02 0.05 -0.01 -0.00 -0.08 -0.01 -0.03 -0.06 0.01 -0.10 -0.12 0.03 -0.01 -0.03 0.00 -0.02 0.02 -0.05 0.04 0.13 0.03 -0.02 0.06 0.02 -0.02 0.01 0.02 -0.02 0.00 0.01 -0.01 -0.01 -0.07 0.02 0.23 -0.10 0.13 0.08 0.01 -0.03 0.03 0.01 -0.01 -0.01 0.02 -0.02 -0.07 0.01 -0.00 -0.02 0.00 -0.05 0.09 0.00 -0.00 -0.05 0.02 0.11 -0.21 0.01 0.02 -0.06 0.04 -0.02 0.02 0.09 -0.04 0.11 -0.05 0.03 0.14 -0.07 0.03 0.23 -0.11 0.06 0.28 -0.04 -0.05 0.26 -0.15 0.16 0.13 -0.08 0.14 0.02 -0.11 0.15 0.07 0.01 0.03 -0.06 0.03 0.20 -0.24 0.02 0.06 -0.19 0.01 0.07 -0.29 0.03 0.02 -0.07 -0.00 0.03 -0.07 0.00 0.03 -0.07 -0.02 -0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.02 -0.00 -0.01 -0.02 0.01 -0.01 -0.00 0.03 0.01 0.01 0.04 0.02 -0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.00 0.00 0.04 0.00 -0.07 -0.01 0.00 -0.04 0.00 0.00 -0.03 -0.00 -0.00 -0.03 -0.00 0.00 -0.02 -0.19 -0.06 0.01 0.20 0.21 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.03 -0.00 -0.02 0.01 0.01 -0.02 0.03 -0.02 0.01 0.01 -0.05 -0.01 -0.07 0.13 -0.12 -0.21 -0.28 0.05 0.19 -0.12 -0.05 -0.03 -0.33 -0.21 -0.07 0.22 0.17 -0.02 0.40 0.25 -0.03 0.11 0.36 0.13 -0.02 -0.01 0.04 -0.02 -0.02 0.01 0.00 -0.03 0.02 0.01 -0.02 -0.00 -0.01 -0.02 0.04 0.02 -0.03 0.04 0.01 -0.02 0.04 0.02 -0.02 -0.00 -0.08 -0.01 -0.06 -0.01 -0.02 -0.02 -0.02 0.01 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.29 0.33 -0.22 0.42 -0.03 0.02 0.01 0.02 0.06 -0.08 -0.02 0.00 0.05 0.01 0.03 0.00 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.02 0.01 0.01 0.04 0.04 0.00 0.01 0.01 0.01 -0.02 0.01 0.03 -0.02 0.01 0.04 -0.01 0.00 0.01 -0.02 0.02 -0.04 -0.02 0.00 -0.00 -0.03 0.01 0.14 0.03 -0.04 -0.01 -0.04 0.11 -0.16 -0.02 0.01 0.03 -0.04 0.00 -0.00 -0.00 0.05 -0.01 0.05 0.01 0.01 0.06 0.05 0.00 0.04 0.05 0.00 0.03 0.03 0.01 -0.01 0.01 0.01 0.03 -0.01 0.02 -0.32 0.18 0.38 0.05 -0.06 -0.02 0.01 -0.04 -0.03 0.04 -0.03 0.01 0.06 0.13 -0.15 -0.07 0.12 -0.18 -0.08 0.14 -0.21 -0.06 -0.04 0.04 0.11 0.16 -0.02 -0.00 0.02 0.02 0.02 -0.01 0.00 0.04 -0.03 0.02 0.02 -0.01 -0.07 0.06 -0.04 0.00 0.05 -0.00 0.03 -0.05 -0.12 0.08 0.02 -0.01 -0.04 -0.11 -0.04 0.01 0.02 -0.01 -0.05 0.01 -0.01 -0.04 0.01 -0.01 -0.03 0.01 -0.01 -0.03 -0.19 -0.06 0.03 -0.18 0.01 -0.05 0.02 -0.01 -0.03 0.02 -0.01 -0.04 0.01 -0.02 0.01 0.01 -0.02 0.01 0.02 -0.01 0.00 0.02 -0.02 -0.03 -0.05 -0.04 0.12 0.10 0.22 0.02 0.04 -0.00 -0.17 0.12 0.02 0.01 -0.09 -0.09 0.07 -0.21 -0.01 -0.01 -0.26 -0.09 0.06 -0.15 -0.11 0.07 -0.27 -0.03 -0.02 -0.13 0.02 -0.06 -0.21 0.07 -0.12 -0.01 -0.00 -0.01 -0.09 -0.06 0.15 -0.02 -0.02 0.15 -0.03 -0.03 0.13 0.12 0.12 -0.06 0.17 0.36 -0.01 0.03 0.21 0.16 0.12 -0.09 -0.02 -0.01 0.03 -0.02 -0.06 -0.03 0.05 0.02 0.04 0.13 0.01 0.08 0.01 0.02 0.03 -0.03 0.00 0.01 -0.02 -0.04 0.08 0.02 -0.03 -0.05 0.01 0.00 0.04 0.02 -0.07 -0.00 -0.04 -0.03 0.04 -0.04 -0.02 0.04 -0.02 -0.01 0.05 0.01 -0.01 0.04 -0.02 -0.11 -0.01 -0.07 -0.09 -0.00 -0.05 -0.00 0.05 0.03 -0.00 0.04 -0.00 0.00 0.03 0.01 -0.02 0.01 -0.01 -0.01 0.04 0.06 0.01 0.03 -0.02 0.24 -0.23 -0.05 -0.05 -0.15 0.04 -0.03 0.05 -0.07 -0.01 0.05 -0.03 -0.06 -0.03 -0.01 -0.13 0.03 -0.10 -0.14 -0.04 -0.07 -0.11 -0.01 -0.06 -0.12 -0.04 -0.05 -0.06 -0.00 -0.03 -0.10 0.03 -0.08 0.01 0.03 -0.02 0.32 -0.32 -0.06 0.16 -0.29 -0.11 0.33 -0.16 0.01 -0.15 -0.18 0.02 -0.06 -0.18 0.05 0.03 -0.20 0.08 0.08 0.01 -0.00 -0.04 0.00 0.04 0.05 -0.00 -0.02 -0.02 0.06 0.00 -0.00 0.06 -0.03 0.02 -0.03 -0.07 -0.07 -0.08 -0.11 -0.10 0.03 0.02 0.00 -0.01 0.04 0.00 -0.01 0.03 0.02 -0.08 -0.02 -0.05 -0.03 0.05 -0.03 -0.02 0.09 -0.02 -0.00 0.08 -0.02 -0.03 0.08 -0.07 -0.09 -0.08 0.12 -0.07 0.05 -0.01 0.00 0.06 -0.00 -0.03 0.04 -0.03 0.01 0.04 -0.02 -0.03 0.06 0.00 0.03 0.00 0.01 -0.03 -0.06 0.06 0.01 -0.10 0.03 0.27 -0.08 -0.07 -0.01 0.09 -0.11 -0.01 -0.00 0.06 -0.13 -0.08 -0.11 -0.04 -0.01 -0.01 -0.14 -0.13 -0.15 -0.10 -0.14 0.16 -0.13 -0.00 0.20 -0.06 0.09 0.09 -0.01 0.10 0.07 -0.00 -0.10 0.14 0.01 -0.14 0.01 0.00 -0.16 0.04 0.01 -0.07 0.20 0.27 -0.09 0.04 0.36 -0.11 -0.11 0.34 -0.09 0.03 0.06 0.02 -0.02 0.22 -0.05 0.03 -0.01 -0.04 -0.02 -0.03 -0.07 -0.06 -0.02 -0.02 -0.02 0.03 -0.13 0.00 -0.04 -0.02 0.02 -0.05 0.01 -0.03 -0.23 0.11 -0.02 0.01 0.00 0.07 -0.03 0.02 0.04 0.01 0.06 0.01 0.00 0.08 0.01 -0.01 0.06 -0.00 0.02 0.06 0.03 -0.03 -0.02 0.13 -0.04 0.06 -0.01 -0.01 0.02 -0.01 0.02 0.01 0.02 -0.01 0.04 -0.01 -0.01 0.05 -0.01 -0.02 -0.03 -0.02 0.03 -0.04 -0.02 0.10 -0.03 -0.11 -0.23 0.00 0.04 0.00 0.07 0.02 0.04 0.04 0.09 -0.06 -0.00 0.01 -0.01 0.01 0.06 -0.06 -0.06 -0.02 -0.03 -0.06 0.15 -0.08 0.03 0.17 -0.04 0.09 0.11 -0.01 0.09 -0.03 0.08 -0.02 -0.02 0.15 -0.04 -0.01 0.10 -0.02 -0.06 0.06 -0.07 -0.31 -0.41 -0.13 -0.14 -0.16 -0.05 0.08 -0.39 0.22 -0.07 -0.03 -0.05 0.01 0.05 -0.01 -0.08 0.07 0.04 -0.00 0.07 0.07 0.08 0.04 0.02 0.08 -0.06 0.06 0.03 -0.07 0.00 -0.07 0.03 -0.05 -0.10 -0.15 0.06 -0.00 -0.01 -0.07 0.08 0.08 0.01 -0.05 -0.02 0.02 -0.06 -0.02 -0.04 -0.06 0.00 -0.07 -0.05 -0.04 -0.04 0.22 0.10 0.06 0.13 0.07 0.04 -0.02 0.01 -0.07 -0.01 -0.04 -0.05 -0.07 0.01 -0.06 -0.05 -0.06 0.01 -0.01 0.05 0.01 0.03 -0.09 -0.00 0.01 -0.12 -0.04 0.00 0.08 0.05 -0.05 -0.06 0.13 -0.11 -0.05 -0.02 0.04 0.16 -0.06 0.28 -0.01 0.12 0.30 0.20 0.06 0.20 0.13 0.04 0.22 0.18 0.04 0.02 0.06 -0.01 0.18 -0.05 0.13 0.02 -0.16 -0.00 0.03 -0.16 -0.04 -0.02 -0.17 -0.05 0.08 -0.08 -0.03 -0.00 -0.03 -0.05 0.07 0.23 0.02 -0.06 0.06 0.21 -0.14 0.14 0.04 -0.05 -0.02 0.02 0.02 0.05 -0.03 0.00 0.02 -0.06 -0.01 0.01 -0.01 0.03 0.01 -0.00 0.00 -0.01 -0.01 0.18 -0.18 -0.04 0.01 0.01 0.01 0.01 0.02 -0.02 -0.02 -0.02 0.02 -0.01 0.01 0.03 -0.01 0.01 0.04 -0.01 0.02 0.00 -0.00 0.01 0.04 -0.03 -0.01 -0.01 -0.02 -0.04 0.03 0.00 0.02 -0.02 0.00 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.00 0.03 0.00 0.03 -0.03 0.01 0.00 -0.00 0.18 -0.20 -0.01 -0.03 0.01 -0.04 -0.01 0.01 0.01 -0.00 0.02 0.03 -0.02 -0.02 0.03 -0.04 -0.00 -0.02 -0.04 -0.04 -0.02 -0.03 -0.00 -0.01 -0.01 -0.05 0.02 -0.02 -0.04 0.05 -0.01 -0.04 0.03 0.02 0.00 -0.01 0.04 -0.07 0.04 0.23 -0.53 0.24 0.46 -0.20 -0.31 0.02 0.03 -0.03 -0.05 0.01 -0.05 -0.03 0.03 -0.07 -0.02 0.07 0.06 0.13 0.01 -0.09 0.22 -0.07 -0.05 -0.10 0.07 -0.04 -0.09 0.07 -0.03 -0.02 -0.05 -0.03 -0.09 -0.12 -0.03 -0.07 -0.03 0.05 -0.05 0.01 -0.10 -0.01 -0.06 0.26 -0.01 0.08 -0.06 -0.00 -0.01 -0.10 -0.03 -0.02 -0.06 -0.03 -0.03 0.09 -0.02 -0.03 -0.09 0.07 0.08 0.05 -0.04 0.14 -0.09 -0.02 -0.04 0.22 -0.02 -0.05 0.09 -0.04 -0.01 0.07 -0.01 -0.00 -0.13 0.00 0.00 0.05 -0.02 -0.05 0.01 0.05 -0.04 -0.06 0.07 -0.01 0.15 0.02 -0.04 -0.11 0.03 0.01 -0.08 -0.03 0.12 -0.07 0.10 0.02 0.08 0.08 0.17 0.09 0.09 0.05 0.07 -0.05 0.20 -0.05 -0.07 0.14 -0.16 -0.03 0.11 -0.08 0.03 -0.00 -0.01 -0.01 0.10 -0.07 0.08 -0.19 0.06 0.12 -0.09 -0.25 -0.05 -0.04 0.13 0.20 0.02 0.20 0.04 -0.02 0.25 0.01 -0.02 -0.03 -0.08 -0.00 0.06 -0.08 -0.10 -0.01 0.04 -0.21 -0.07 -0.26 -0.09 0.02 0.36 0.02 0.04 -0.02 -0.24 -0.12 0.08 0.06 -0.03 0.01 -0.00 0.06 0.01 0.08 0.12 -0.02 0.10 -0.06 -0.01 0.08 -0.06 -0.00 0.07 -0.02 0.01 0.09 -0.04 -0.00 0.06 0.07 0.02 0.11 -0.04 -0.05 0.11 -0.08 0.01 0.08 0.04 0.01 0.05 0.11 0.04 0.06 -0.05 -0.01 0.02 0.07 -0.06 -0.06 0.00 0.14 -0.07 -0.01 -0.01 0.04 0.11 -0.06 0.03 -0.03 -0.01 0.08 -0.06 -0.01 0.09 -0.06 -0.03 0.12 -0.04 0.04 0.09 -0.07 0.01 0.13 -0.03 0.05 0.13 -0.03 -0.06 0.13 -0.06 -0.06 0.11 -0.09 -0.04 0.10 -0.09 0.24 -0.15 -0.09 0.02 -0.12 0.13 -0.03 0.16 0.02 -0.03 0.10 0.28 0.00 0.09 0.01 -0.11 -0.02 -0.04 -0.04 0.05 -0.12 -0.08 -0.09 -0.10 -0.05 0.07 0.06 0.10 0.01 0.01 0.01 0.09 0.05 0.11 0.06 -0.01 -0.09 0.00 -0.09 -0.10 -0.05 -0.03 0.03 0.00 -0.12 0.08 0.03 0.08 0.02 -0.04 0.16 0.02 0.01 -0.02 0.04 -0.01 -0.04 0.03 -0.01 -0.02 0.02 -0.02 -0.09 0.03 -0.01 0.12 0.02 0.01 0.02 -0.01 0.05 -0.05 0.02 -0.03 0.05 0.02 -0.02 0.15 0.01 -0.02 -0.14 0.04 0.02 0.10 0.06 0.03 0.03 -0.02 0.03 0.02 -0.08 -0.06 0.09 -0.04 -0.04 -0.09 0.05 -0.01 -0.07 0.06 0.01 -0.03 0.01 0.01 -0.01 0.03 -0.00 0.02 0.01 0.03 0.04 0.04 -0.02 0.04 -0.04 0.05 -0.03 0.00 0.05 -0.07 -0.02 0.06 -0.06 0.04 0.16 -0.01 -0.14 -0.15 0.13 -0.04 0.01 0.10 -0.07 -0.03 0.15 -0.04 0.22 0.14 -0.22 -0.43 -0.01 0.16 -0.03 -0.47 0.00 -0.02 -0.02 -0.02 -0.03 0.02 0.01 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 -0.02 0.01 -0.01 -0.02 0.01 -0.00 0.01 0.01 -0.02 0.02 0.01 0.00 0.00 -0.00 0.02 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.00 0.01 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 -0.00 -0.01 0.01 -0.01 0.01 0.00 0.01 0.01 0.00 0.02 0.01 0.00 -0.02 0.01 -0.00 0.02 0.01 0.00 0.00 -0.00 0.02 0.00 -0.01 0.00 0.02 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.01 -0.01 -0.00 0.01 0.00 0.01 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.01 -0.02 0.01 0.04 -0.00 -0.12 0.10 0.05 0.08 -0.03 0.13 -0.00 -0.05 -0.10 0.05 -0.43 -0.37 0.10 0.52 -0.20 -0.17 -0.08 0.49 -0.03 0.03 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 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.02 -0.02 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -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 -0.00 -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 0.00 -0.00 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 0.39 -0.44 -0.09 -0.29 0.15 -0.42 -0.02 0.20 0.51 0.01 -0.11 -0.09 0.03 0.13 -0.04 -0.04 -0.02 0.13 -0.04 -0.05 -0.04 0.03 0.15 -0.05 -0.03 0.04 0.01 -0.02 0.05 0.02 0.05 0.02 -0.00 0.17 -0.03 0.05 0.01 -0.14 -0.02 -0.03 -0.04 -0.05 0.06 0.38 -0.15 -0.02 -0.00 -0.00 -0.00 -0.08 0.08 0.00 -0.03 0.09 -0.01 -0.03 0.05 -0.02 -0.02 -0.01 -0.02 -0.00 0.01 -0.08 -0.09 0.01 0.04 -0.14 0.11 -0.02 -0.01 -0.03 -0.03 -0.01 0.01 -0.03 -0.03 -0.04 0.01 0.15 -0.07 -0.01 0.02 -0.01 0.04 -0.08 0.01 -0.06 -0.04 -0.02 -0.05 -0.07 0.13 0.00 -0.03 0.07 0.02 -0.02 0.10 0.02 -0.11 0.07 -0.12 -0.04 0.03 -0.07 -0.15 -0.03 -0.12 -0.10 -0.02 0.06 -0.20 0.07 0.06 -0.15 0.18 0.03 -0.12 0.12 0.05 -0.15 -0.01 -0.07 -0.03 -0.02 -0.04 -0.02 -0.01 -0.07 -0.04 -0.02 -0.24 -0.23 0.01 0.05 0.05 0.13 0.00 -0.17 0.38 -0.15 0.12 -0.06 0.09 0.02 -0.02 -0.00 -0.10 -0.00 0.06 -0.15 -0.03 -0.09 -0.11 0.03 -0.07 0.01 -0.04 0.01 0.07 -0.00 -0.28 0.37 -0.02 0.09 0.00 -0.02 0.05 -0.01 0.06 0.01 -0.05 0.05 -0.02 -0.03 0.07 0.03 -0.01 0.02 0.03 0.02 -0.06 0.05 -0.02 0.02 -0.00 -0.06 0.03 0.06 -0.09 0.09 0.05 0.00 0.01 0.05 -0.01 0.03 -0.10 0.17 -0.07 0.08 -0.01 -0.00 0.01 -0.08 0.00 0.01 0.04 -0.00 0.10 -0.13 0.07 0.09 -0.05 -0.05 -0.06 0.01 0.12 -0.06 -0.08 0.05 0.02 -0.06 0.03 -0.01 -0.05 0.05 0.02 -0.07 0.01 -0.03 -0.05 0.01 0.10 -0.09 0.06 0.04 -0.09 0.11 0.07 -0.11 0.12 0.02 0.10 -0.00 0.01 -0.18 0.13 0.12 -0.30 0.19 0.34 -0.05 -0.02 0.08 -0.07 -0.06 0.05 -0.05 -0.07 0.13 -0.07 -0.04 -0.02 0.06 0.10 -0.06 0.08 0.09 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.11 -0.07 -0.01 0.02 -0.06 0.02 0.01 -0.04 -0.00 -0.12 0.06 0.13 0.04 0.17 0.08 -0.00 -0.04 -0.15 0.01 0.02 -0.10 0.04 -0.04 -0.13 0.02 -0.05 -0.03 0.01 -0.07 0.03 0.01 -0.04 0.06 0.05 0.01 0.03 -0.07 0.13 -0.17 0.01 -0.06 -0.06 -0.00 -0.04 -0.03 -0.05 -0.02 0.11 0.03 0.05 0.11 0.03 -0.05 -0.03 0.01 -0.06 -0.01 0.02 -0.03 -0.14 -0.04 -0.06 -0.10 0.04 -0.05 -0.15 0.05 0.00 -0.12 -0.00 0.04 -0.09 0.07 -0.03 0.06 0.05 0.10 0.08 0.08 -0.05 0.06 -0.17 0.14 -0.11 -0.01 0.15 -0.24 -0.09 0.19 -0.23 -0.00 -0.08 -0.01 0.14 0.05 -0.22 -0.08 -0.15 -0.18 0.03 -0.05 -0.20 -0.01 -0.15 -0.18 -0.16 -0.02 -0.19 0.05 -0.12 -0.06 -0.07 -0.05 -0.02 -0.17 0.02 -0.00 0.29 -0.14 -0.01 0.13 -0.08 0.02 0.04 -0.04 0.03 0.09 0.08 -0.01 0.17 0.21 -0.02 -0.08 -0.04 -0.03 -0.14 0.02 -0.01 0.05 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.00 -0.03 0.03 -0.05 0.03 -0.05 -0.00 -0.01 0.00 0.00 -0.01 0.01 0.08 -0.03 0.10 0.05 0.06 -0.10 -0.05 -0.03 -0.01 -0.12 0.02 -0.02 0.13 -0.07 0.07 0.09 0.07 -0.08 -0.08 -0.06 -0.06 -0.22 0.12 0.19 -0.01 -0.00 0.02 -0.01 -0.03 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.00 -0.01 0.01 0.01 -0.02 0.01 0.04 0.01 -0.05 -0.05 -0.04 -0.08 -0.10 -0.07 -0.07 -0.09 -0.07 -0.07 -0.30 0.18 0.25 -0.06 0.09 0.29 -0.32 0.16 0.21 0.09 0.10 -0.02 -0.09 0.02 -0.03 -0.02 0.00 -0.01 0.03 -0.01 -0.01 0.08 -0.04 -0.01 -0.09 -0.07 0.00 -0.05 -0.07 0.01 0.03 0.06 -0.04 -0.03 0.02 -0.05 -0.00 -0.01 -0.03 0.00 -0.04 -0.03 -0.01 -0.06 -0.04 0.01 -0.05 -0.02 0.03 -0.00 -0.02 -0.02 -0.04 0.01 0.03 -0.04 0.05 -0.01 0.01 -0.05 0.01 -0.01 -0.05 -0.02 -0.04 0.02 0.06 0.06 -0.03 -0.05 -0.00 -0.03 0.02 -0.02 -0.03 -0.04 -0.05 0.02 0.16 0.09 0.22 -0.13 0.07 0.16 -0.02 -0.05 -0.02 -0.03 -0.07 -0.05 -0.01 -0.02 -0.05 0.04 -0.08 0.13 0.07 0.04 0.07 0.01 -0.09 0.04 -0.01 0.07 -0.02 -0.04 0.01 -0.11 0.01 -0.03 -0.03 -0.03 -0.02 0.02 0.03 -0.04 0.31 0.25 0.15 0.29 0.25 0.16 0.28 -0.23 0.11 0.20 0.01 0.05 0.24 -0.20 0.09 0.19 0.01 -0.00 0.01 0.00 0.01 0.01 0.01 -0.00 -0.00 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 0.03 0.01 0.02 -0.01 0.02 0.01 0.01 -0.00 0.01 -0.03 0.01 -0.01 -0.05 -0.01 -0.01 -0.01 -0.00 -0.02 0.00 0.01 -0.01 -0.00 -0.01 -0.01 -0.04 0.00 -0.02 0.03 0.01 0.03 0.01 0.00 -0.00 0.01 -0.01 0.00 0.01 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 -0.02 0.00 -0.01 -0.01 -0.06 0.01 0.02 -0.07 -0.04 -0.01 -0.03 0.01 -0.04 -0.03 0.06 -0.30 -0.30 -0.08 0.10 0.19 0.03 0.15 0.29 0.42 0.07 -0.36 -0.02 -0.21 0.21 -0.40 0.27 0.00 0.00 0.00 0.01 0.02 -0.02 -0.01 0.00 -0.02 -0.02 -0.00 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.05 0.03 -0.05 0.04 0.03 0.07 0.09 -0.04 0.01 -0.09 0.05 0.03 -0.07 0.03 0.02 0.04 -0.02 0.03 0.10 0.06 -0.01 -0.07 -0.10 -0.11 -0.12 0.10 0.10 -0.03 -0.01 -0.06 -0.02 -0.01 -0.02 -0.05 -0.03 -0.01 -0.03 -0.03 -0.02 -0.03 -0.02 0.07 -0.03 -0.02 -0.09 0.01 -0.02 0.02 0.00 -0.01 -0.00 -0.03 -0.02 0.08 -0.03 -0.01 -0.14 -0.01 -0.01 -0.03 -0.01 0.03 0.03 -0.03 -0.01 0.06 0.01 -0.04 -0.06 0.08 0.05 0.20 0.08 -0.08 -0.17 -0.05 -0.03 0.01 -0.06 -0.04 -0.02 -0.03 0.01 -0.04 0.01 -0.06 0.16 0.12 0.05 -0.01 -0.08 -0.04 -0.04 0.06 0.08 0.00 -0.08 -0.02 -0.06 0.04 -0.10 0.06 -0.05 -0.13 -0.03 -0.04 -0.08 0.29 0.18 0.13 0.26 0.15 0.11 0.27 0.18 -0.14 -0.23 -0.09 -0.05 -0.28 0.19 -0.12 -0.20 0.01 -0.02 0.01 0.01 0.02 0.00 0.00 0.01 0.00 0.07 -0.04 -0.01 -0.03 0.02 -0.00 -0.05 -0.03 -0.01 0.01 0.02 -0.00 0.06 0.00 0.02 -0.00 0.03 0.00 0.03 0.01 0.02 -0.06 0.01 -0.02 -0.10 -0.02 -0.01 -0.03 -0.00 -0.02 -0.01 0.03 -0.02 -0.00 -0.03 0.00 0.00 0.01 0.02 -0.02 -0.03 0.01 0.02 0.03 -0.00 0.02 -0.02 0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.02 0.02 -0.00 0.01 -0.01 0.00 -0.02 0.00 -0.04 0.01 -0.01 -0.01 -0.12 0.00 0.02 -0.12 -0.05 -0.03 -0.08 0.05 -0.06 -0.00 -0.12 0.54 0.47 0.19 -0.17 -0.40 -0.03 -0.27 0.07 0.07 0.00 -0.14 -0.05 -0.02 0.03 -0.15 0.08 0.02 0.02 -0.00 0.00 0.03 -0.05 -0.03 0.00 -0.05 -0.05 -0.02 -0.05 -0.00 -0.02 -0.01 -0.01 -0.01 -0.01 0.03 -0.02 -0.00 0.01 -0.01 -0.01 0.02 0.03 -0.01 0.01 0.02 -0.00 0.12 -0.07 -0.01 -0.01 0.01 -0.01 -0.08 -0.10 -0.00 0.02 0.01 -0.01 -0.08 -0.11 -0.06 0.08 0.02 -0.03 0.05 -0.01 -0.06 -0.06 0.09 0.01 -0.11 0.04 0.05 -0.06 0.01 0.07 -0.05 0.01 0.08 0.00 -0.06 0.07 -0.01 0.14 -0.14 -0.02 0.09 0.04 0.02 0.02 -0.00 0.04 -0.06 0.00 -0.05 -0.02 0.02 0.02 -0.03 0.02 0.04 0.02 -0.01 0.02 -0.05 -0.01 0.01 0.01 0.06 0.01 -0.01 0.02 -0.12 0.04 0.12 -0.17 0.02 0.01 -0.06 0.11 -0.01 0.02 0.16 -0.44 -0.19 -0.02 -0.12 0.17 0.31 -0.04 -0.12 -0.16 -0.02 0.25 0.11 0.19 -0.15 0.35 -0.04 0.02 -0.02 -0.01 -0.03 -0.02 0.08 0.04 0.04 0.07 0.01 0.02 0.08 -0.03 -0.01 0.02 0.02 -0.02 0.03 0.03 -0.02 0.03 -0.01 -0.01 -0.01 -0.00 -0.00 -0.02 -0.07 0.03 0.01 -0.06 0.03 -0.00 -0.07 0.03 -0.00 0.05 0.04 -0.02 0.06 0.08 -0.01 -0.12 -0.10 -0.06 0.21 -0.07 -0.07 0.01 -0.01 -0.06 0.01 -0.03 -0.07 0.02 -0.01 -0.05 0.01 -0.00 0.09 -0.01 -0.03 0.10 0.04 -0.02 0.14 0.01 -0.05 0.05 -0.02 0.04 -0.11 -0.02 -0.00 0.02 0.03 0.00 0.02 -0.03 -0.04 0.01 0.07 -0.03 0.03 -0.05 0.02 -0.00 0.04 0.04 -0.02 -0.01 -0.01 0.04 -0.02 0.03 0.09 0.02 0.00 -0.08 0.02 0.07 -0.06 0.01 -0.02 -0.07 0.00 -0.09 0.26 0.15 0.07 0.03 -0.11 -0.14 -0.03 0.11 0.42 -0.00 -0.35 0.02 -0.36 0.13 -0.29 0.03 0.04 0.03 -0.02 -0.03 -0.04 0.06 0.01 0.00 0.05 0.01 0.00 0.06 -0.08 0.05 0.12 0.06 0.02 0.14 -0.06 0.04 0.11 0.00 0.02 0.00 0.01 -0.02 -0.01 0.04 -0.06 -0.02 -0.04 0.00 -0.01 0.18 -0.10 0.00 0.05 0.08 0.01 -0.07 -0.07 0.02 -0.08 -0.04 -0.02 0.01 -0.04 -0.00 -0.05 -0.01 -0.04 -0.04 0.09 0.04 0.01 0.08 0.03 0.02 0.04 0.01 0.00 -0.04 0.03 0.00 0.05 0.00 -0.07 0.12 -0.12 -0.02 0.01 0.07 -0.01 -0.06 -0.03 -0.04 0.04 0.02 -0.01 -0.03 0.01 0.00 0.02 -0.01 0.02 -0.07 -0.02 -0.04 0.04 0.03 0.02 0.01 0.04 0.02 0.00 -0.01 0.02 0.08 -0.01 0.05 0.07 0.06 -0.04 0.09 0.06 -0.12 0.12 0.19 0.25 0.08 -0.33 -0.40 0.19 -0.36 0.13 0.19 0.07 -0.26 -0.02 0.00 0.09 -0.23 0.17 -0.04 0.02 0.03 0.00 -0.02 0.05 0.03 0.01 0.05 0.05 0.02 0.05 0.04 0.00 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.01 0.02 0.04 -0.04 -0.02 -0.08 0.14 -0.00 0.32 -0.15 -0.05 0.06 0.06 -0.07 0.04 0.14 -0.02 -0.13 -0.06 0.03 -0.21 -0.17 -0.08 -0.22 0.03 0.03 0.01 0.06 0.08 0.07 -0.08 -0.04 0.08 -0.01 -0.03 -0.03 0.01 0.05 -0.05 -0.01 0.13 -0.06 0.06 -0.05 0.04 -0.12 0.12 0.02 -0.03 -0.09 0.03 0.05 -0.03 -0.00 0.07 0.11 -0.09 -0.04 0.06 -0.09 0.02 -0.06 0.10 0.07 -0.08 -0.02 0.10 0.08 0.00 -0.00 0.06 0.07 -0.04 -0.08 0.10 -0.03 -0.09 0.09 0.10 -0.04 0.08 -0.10 -0.02 0.03 -0.11 0.12 -0.05 -0.02 0.22 0.10 -0.27 0.19 0.00 0.09 -0.03 -0.08 -0.03 -0.19 0.06 -0.12 -0.10 0.02 0.17 0.07 -0.02 -0.02 0.07 0.02 0.01 0.07 0.01 0.01 0.07 0.12 -0.06 -0.10 0.00 -0.02 -0.12 0.09 -0.04 -0.11 -0.02 -0.00 -0.01 -0.02 -0.02 0.01 0.11 0.04 0.02 0.09 -0.02 0.06 -0.15 0.09 0.01 -0.10 -0.11 0.05 -0.03 -0.12 0.01 -0.03 0.03 -0.01 0.02 -0.02 0.00 -0.02 0.03 -0.15 0.10 0.04 0.06 0.24 0.08 0.00 0.04 0.03 -0.00 0.02 0.00 0.01 0.01 0.04 -0.02 -0.06 0.02 -0.03 -0.00 -0.02 0.00 0.00 0.02 -0.00 -0.03 0.00 -0.10 0.01 0.00 -0.01 0.01 0.02 0.00 0.02 0.05 0.05 -0.05 -0.08 -0.01 -0.02 -0.02 -0.01 -0.03 0.01 0.01 0.33 -0.02 -0.20 0.41 0.20 0.11 0.13 -0.03 0.16 -0.15 0.14 0.12 0.05 -0.07 -0.14 -0.24 -0.02 -0.16 0.02 0.13 0.06 -0.23 -0.05 -0.08 0.11 -0.23 -0.03 -0.07 -0.11 0.01 -0.01 -0.02 -0.01 -0.02 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 0.01 -0.01 0.02 0.01 -0.05 0.02 0.01 -0.00 0.01 0.02 -0.03 -0.00 0.00 -0.20 0.05 0.01 -0.06 0.01 -0.09 0.06 -0.01 -0.05 -0.04 -0.14 -0.03 0.14 0.11 -0.07 -0.05 -0.00 0.00 -0.12 0.05 0.04 0.07 -0.08 0.24 0.07 0.05 0.08 0.19 0.05 0.02 0.02 -0.02 0.01 0.02 -0.04 0.01 0.01 -0.03 -0.04 -0.05 0.06 -0.09 -0.02 0.02 0.02 0.02 -0.03 0.04 0.08 -0.06 0.07 0.00 -0.03 0.01 -0.03 -0.01 -0.02 -0.03 0.00 -0.05 0.12 -0.05 -0.05 0.01 0.00 0.01 -0.04 0.00 -0.01 0.28 -0.06 -0.15 0.35 0.14 0.12 0.09 -0.00 0.16 -0.13 0.16 0.00 0.07 -0.09 -0.25 -0.23 0.11 -0.23 -0.01 0.17 0.08 -0.19 0.01 -0.07 0.06 -0.13 0.00 0.17 -0.01 -0.08 0.02 -0.00 0.01 0.01 -0.01 0.01 0.03 0.01 0.01 -0.04 0.00 -0.01 -0.04 0.00 -0.00 -0.04 0.00 -0.01 -0.02 -0.02 -0.05 0.03 -0.01 -0.04 0.02 -0.05 -0.02 -0.01 0.01 -0.00 0.04 -0.04 0.03 -0.02 -0.02 0.01 0.01 -0.01 0.00 0.10 0.06 0.01 -0.08 0.03 -0.01 -0.01 0.05 -0.02 0.09 -0.08 0.04 -0.01 -0.00 0.16 -0.03 -0.00 0.21 -0.01 0.04 0.07 -0.04 -0.00 0.07 0.05 -0.09 -0.08 -0.08 0.13 -0.12 -0.00 0.04 0.01 -0.02 0.02 -0.01 0.01 0.06 -0.02 -0.05 -0.01 -0.02 0.00 -0.01 -0.00 -0.01 -0.02 -0.01 -0.03 -0.02 -0.02 0.04 -0.02 -0.01 -0.04 0.01 0.29 -0.17 0.05 0.03 0.11 -0.11 0.06 0.03 -0.06 -0.06 0.13 -0.17 -0.17 -0.03 0.00 -0.15 -0.25 0.39 0.11 -0.16 0.17 -0.45 -0.04 0.08 -0.19 -0.02 -0.03 -0.01 -0.03 -0.01 -0.02 -0.02 -0.01 -0.02 -0.03 -0.02 -0.02 0.04 -0.02 -0.02 0.03 -0.02 -0.02 0.05 -0.02 -0.02 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 -0.01 -0.09 -0.03 -0.04 0.01 -0.04 0.10 -0.06 0.05 -0.08 -0.10 0.02 0.05 -0.02 -0.03 0.02 -0.02 -0.02 -0.01 -0.01 -0.01 0.01 0.09 -0.01 0.05 0.09 -0.10 -0.01 0.12 -0.05 -0.04 0.09 0.08 -0.04 0.08 0.08 -0.02 0.05 0.05 -0.06 0.05 0.15 0.06 -0.13 -0.08 0.01 0.08 0.03 0.00 0.04 0.01 -0.03 0.06 0.01 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.03 -0.04 -0.02 -0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.09 -0.04 -0.05 0.21 -0.09 0.05 0.09 -0.10 -0.13 0.15 0.19 -0.24 0.18 0.32 0.02 -0.26 0.26 0.10 -0.31 -0.18 -0.03 -0.20 0.18 0.11 -0.21 -0.19 0.05 -0.03 -0.03 -0.02 0.00 -0.01 -0.02 -0.00 -0.01 -0.04 -0.03 -0.01 0.03 -0.01 -0.01 0.01 -0.00 -0.02 0.03 -0.01 -0.01 -0.00 0.00 0.03 -0.02 0.02 0.05 -0.02 0.02 0.02 0.01 -0.02 -0.02 0.01 0.02 -0.03 -0.02 -0.01 0.03 0.01 -0.04 -0.00 -0.04 -0.03 -0.03 0.08 -0.05 -0.00 -0.02 -0.01 0.09 0.13 0.04 0.01 -0.08 -0.01 0.12 0.05 0.02 -0.05 0.03 -0.01 -0.04 0.05 0.05 -0.15 -0.03 0.01 0.01 -0.02 -0.02 -0.09 -0.00 -0.02 0.02 -0.02 0.02 -0.09 0.02 -0.03 -0.00 0.07 0.06 -0.02 0.00 -0.00 0.00 -0.03 -0.01 -0.03 -0.00 -0.00 0.00 -0.02 0.01 0.01 -0.21 0.08 0.55 -0.42 -0.25 -0.08 0.13 0.02 0.00 -0.13 0.15 0.05 -0.08 -0.07 -0.00 -0.09 -0.10 -0.01 -0.18 -0.02 -0.00 -0.14 -0.04 -0.11 0.03 -0.08 -0.31 -0.06 -0.05 -0.01 0.02 0.01 -0.01 -0.02 -0.02 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.03 0.02 0.00 -0.03 0.02 0.01 0.01 0.02 -0.01 0.02 -0.00 -0.05 0.05 0.04 -0.01 0.01 0.01 0.07 -0.07 -0.01 -0.01 0.08 0.06 -0.06 -0.04 0.08 0.02 0.04 0.02 0.05 -0.06 0.05 0.01 0.01 -0.10 -0.06 0.16 0.14 0.00 0.00 -0.02 0.05 -0.06 -0.06 -0.00 -0.04 -0.05 -0.08 -0.03 -0.11 0.11 -0.10 0.12 0.03 0.01 -0.07 -0.09 -0.02 -0.05 -0.08 0.03 -0.08 0.09 -0.02 -0.03 -0.01 -0.05 -0.10 0.03 -0.01 -0.00 -0.01 0.01 0.02 0.05 0.03 0.03 0.01 0.02 -0.01 -0.00 0.00 -0.09 0.29 -0.15 -0.07 -0.05 0.16 0.12 0.01 -0.26 0.37 0.07 -0.21 -0.01 0.04 -0.17 -0.09 0.01 -0.10 -0.17 -0.07 -0.18 -0.14 0.06 0.10 -0.19 -0.37 0.03 0.06 0.04 0.00 -0.01 0.03 0.05 0.03 0.02 0.05 0.04 0.02 -0.02 -0.01 -0.00 0.03 -0.02 0.01 0.03 -0.02 0.00 0.01 -0.02 0.12 -0.01 -0.01 -0.07 -0.01 -0.11 -0.08 -0.10 0.18 0.05 -0.13 -0.10 0.14 -0.09 -0.01 -0.00 -0.05 -0.08 -0.02 -0.14 -0.12 -0.15 -0.12 0.06 0.10 0.19 0.08 -0.12 0.02 -0.04 0.04 -0.03 -0.02 0.06 0.09 0.04 -0.12 0.08 0.07 -0.09 0.11 0.02 -0.06 0.03 -0.05 -0.02 -0.02 0.02 0.00 0.13 0.11 -0.17 0.20 0.02 0.15 0.01 0.02 -0.00 0.03 -0.00 -0.00 0.01 0.03 -0.02 0.15 0.08 0.12 -0.02 -0.02 -0.00 -0.04 0.01 0.00 -0.12 0.07 0.26 -0.18 -0.21 -0.01 0.03 -0.06 0.04 0.03 -0.06 -0.02 0.07 -0.09 -0.07 -0.00 0.01 -0.06 -0.09 0.08 0.07 -0.01 0.04 -0.10 -0.03 0.05 -0.02 0.29 0.30 0.05 0.07 0.08 -0.07 -0.07 -0.05 -0.04 -0.08 -0.06 -0.04 -0.08 0.03 0.02 0.05 0.01 0.05 -0.08 0.03 0.02 -0.06 -0.00 -0.11 -0.02 -0.04 -0.13 -0.07 0.05 0.12 -0.06 -0.03 -0.07 -0.02 0.09 -0.10 -0.04 0.06 0.05 -0.02 -0.09 0.00 0.03 0.09 0.04 -0.15 0.08 0.19 0.08 -0.09 -0.15 -0.07 0.06 -0.08 -0.09 -0.01 -0.03 0.19 -0.00 0.11 0.18 -0.09 0.28 0.17 0.00 -0.00 -0.03 0.09 0.02 0.01 -0.02 -0.01 0.07 -0.10 0.15 0.10 -0.01 -0.03 0.18 -0.07 0.02 0.10 0.04 0.01 0.00 -0.04 0.04 0.00 0.06 0.01 -0.05 -0.05 -0.02 -0.06 0.02 0.01 -0.22 0.16 0.14 -0.25 -0.16 -0.12 -0.09 0.10 -0.12 -0.01 0.05 0.04 -0.06 0.17 0.08 0.00 0.04 0.06 0.10 -0.12 -0.11 0.01 -0.05 0.14 0.01 -0.03 0.03 0.01 0.10 0.01 -0.07 -0.09 -0.01 -0.05 -0.06 -0.01 -0.01 -0.03 -0.01 -0.14 0.06 0.05 0.12 0.01 0.11 -0.15 0.05 0.05 0.01 0.01 0.08 0.02 -0.05 -0.09 0.14 0.25 -0.08 0.00 -0.04 0.30 -0.06 -0.16 -0.15 -0.04 -0.12 0.03 0.15 0.01 -0.08 -0.07 0.03 -0.05 -0.06 -0.01 0.08 -0.16 -0.02 0.13 -0.11 -0.03 -0.08 -0.08 0.11 0.01 0.09 0.10 0.15 0.06 -0.06 -0.11 0.02 0.16 0.13 0.02 -0.02 0.03 0.01 0.00 -0.01 -0.08 -0.09 -0.16 -0.09 0.09 0.09 0.10 -0.11 -0.07 0.02 0.16 -0.00 -0.06 -0.10 -0.12 0.04 -0.03 -0.07 0.01 0.01 0.00 0.03 -0.00 -0.00 -0.16 0.25 0.01 -0.16 0.10 -0.05 -0.11 -0.01 -0.11 0.11 -0.17 0.04 0.03 0.16 0.11 0.10 -0.03 0.09 0.11 -0.01 -0.07 0.08 0.01 0.01 -0.03 0.04 0.12 0.10 -0.08 -0.12 0.07 0.04 -0.03 -0.03 -0.03 -0.02 0.01 -0.00 -0.02 0.01 0.01 0.01 0.10 0.01 0.03 -0.03 0.02 0.01 0.04 -0.02 0.27 0.03 -0.06 -0.18 0.03 -0.08 0.19 -0.05 -0.16 -0.18 0.11 0.21 -0.06 0.04 -0.02 -0.01 0.01 0.04 0.02 -0.05 0.02 -0.29 -0.02 0.08 0.15 -0.09 0.06 -0.03 0.02 -0.00 0.02 0.01 -0.01 0.00 -0.01 -0.01 -0.04 0.01 0.08 -0.24 -0.03 -0.04 0.24 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.05 0.02 0.09 -0.11 -0.00 -0.05 0.05 0.10 -0.20 0.01 -0.04 0.17 -0.02 -0.02 0.15 -0.09 -0.06 -0.06 0.00 0.00 -0.00 0.02 -0.01 0.00 0.03 -0.04 0.01 0.03 -0.01 0.01 0.03 -0.01 0.02 -0.01 0.02 -0.00 -0.00 -0.03 -0.01 -0.01 -0.00 -0.01 -0.02 0.00 0.02 -0.01 -0.00 -0.01 0.00 -0.00 -0.02 -0.17 -0.18 -0.02 0.21 0.22 -0.15 -0.12 -0.08 -0.09 -0.12 -0.09 -0.09 -0.08 0.03 0.04 0.20 -0.03 0.10 -0.05 0.02 0.05 0.02 0.02 -0.06 0.02 -0.00 -0.05 0.02 -0.03 0.08 -0.03 -0.05 -0.06 0.02 0.08 -0.02 -0.23 0.21 0.24 0.26 -0.26 -0.16 -0.00 -0.06 0.17 0.02 0.04 0.00 0.02 -0.06 0.02 0.03 -0.02 0.03 0.00 0.03 0.03 -0.11 0.04 -0.09 -0.15 -0.05 -0.23 -0.05 0.02 0.12 0.01 -0.04 -0.00 -0.00 0.00 0.00 -0.02 -0.04 -0.04 0.08 0.09 0.02 -0.15 -0.11 0.05 -0.06 -0.09 0.09 0.00 -0.01 0.06 0.09 0.23 -0.15 0.07 0.06 0.01 0.03 -0.01 0.00 0.03 -0.02 0.03 0.00 0.03 0.03 0.04 -0.05 0.04 0.01 -0.03 -0.00 0.02 -0.06 -0.01 0.01 -0.04 -0.01 -0.05 0.03 0.04 -0.00 0.01 -0.05 -0.00 0.01 -0.03 0.19 0.36 -0.22 -0.06 -0.07 0.10 0.15 0.11 0.07 0.13 0.11 0.07 -0.00 -0.01 0.00 0.05 -0.02 0.02 0.04 -0.01 0.01 -0.01 -0.01 -0.00 0.01 0.04 0.14 0.09 0.08 0.22 -0.19 -0.16 0.01 0.05 0.07 -0.22 -0.03 -0.09 -0.05 -0.00 0.02 -0.03 -0.00 0.00 -0.03 -0.06 -0.08 -0.23 0.02 0.13 -0.21 0.03 -0.01 0.04 -0.01 -0.05 -0.00 0.02 -0.00 -0.12 0.06 0.00 0.05 -0.07 0.07 0.05 0.00 -0.01 -0.01 -0.01 0.00 0.02 0.06 0.00 0.00 0.06 0.07 0.25 0.03 0.03 0.01 -0.17 0.03 -0.15 -0.04 -0.14 0.08 0.18 0.03 0.13 -0.02 -0.02 -0.00 0.06 -0.01 -0.00 -0.06 -0.00 0.17 -0.11 -0.21 -0.04 0.03 -0.00 0.04 -0.02 0.02 -0.02 0.01 -0.07 -0.05 -0.03 0.01 -0.04 -0.06 0.01 0.05 -0.02 0.01 -0.01 -0.01 0.01 -0.02 0.34 0.20 0.03 0.00 0.00 -0.02 -0.03 -0.02 -0.01 -0.03 -0.02 -0.01 0.19 -0.07 -0.06 -0.18 0.00 -0.15 0.18 -0.05 -0.07 -0.01 0.03 -0.16 0.00 -0.06 -0.12 0.03 -0.08 0.04 0.01 -0.04 -0.08 0.05 0.10 0.05 0.07 -0.21 -0.12 -0.05 0.13 0.02 -0.04 -0.09 0.25 0.05 0.01 0.18 -0.09 0.08 -0.05 0.02 -0.05 0.04 -0.02 0.07 0.05 0.00 0.12 -0.20 -0.07 -0.00 -0.11 0.02 0.14 0.01 0.04 -0.10 -0.00 -0.02 0.01 0.02 -0.06 0.03 -0.05 -0.06 0.06 0.15 -0.10 -0.16 0.16 0.11 0.17 0.09 -0.01 0.03 0.06 0.06 -0.10 0.11 0.04 0.04 0.01 -0.00 0.00 0.00 -0.09 0.15 0.20 -0.15 -0.11 -0.01 0.04 -0.09 0.06 0.06 -0.13 0.00 0.06 -0.08 -0.01 0.04 -0.06 -0.01 -0.09 0.06 0.09 0.01 0.03 -0.08 -0.03 0.04 -0.00 0.13 -0.11 0.06 -0.14 -0.16 0.14 0.15 0.10 0.09 0.14 0.12 0.09 -0.06 0.04 0.04 0.17 0.01 0.09 -0.10 0.04 0.04 0.02 -0.03 -0.04 -0.01 -0.01 -0.08 0.09 0.17 0.03 -0.17 -0.15 0.17 0.06 -0.14 -0.23 0.00 0.04 -0.01 -0.07 -0.01 0.04 0.06 -0.09 -0.00 0.10 0.09 0.17 0.12 0.06 0.06 0.05 -0.02 0.04 0.04 0.04 0.00 -0.10 0.03 -0.09 -0.11 0.17 0.10 0.05 -0.09 -0.20 0.02 -0.05 -0.00 0.00 0.00 0.01 0.03 0.11 0.05 0.08 -0.05 -0.13 -0.27 0.32 0.12 0.15 -0.15 0.15 -0.07 -0.13 -0.05 -0.01 0.01 0.02 -0.02 -0.02 -0.00 -0.08 0.02 -0.00 0.12 -0.07 -0.12 0.16 0.14 0.07 0.06 -0.05 0.07 -0.00 -0.01 -0.01 0.01 -0.08 -0.02 0.00 -0.04 -0.01 -0.06 0.04 0.06 -0.01 0.01 -0.06 0.01 0.00 -0.05 -0.06 0.03 0.06 -0.07 0.00 0.02 0.02 0.05 0.01 -0.06 -0.03 0.01 -0.19 0.06 0.05 0.12 -0.01 0.12 -0.15 0.04 0.06 0.00 0.01 0.03 -0.01 0.03 0.06 0.04 -0.04 0.09 -0.05 -0.05 -0.04 -0.00 0.07 -0.02 0.04 -0.02 -0.04 -0.09 0.01 0.04 -0.01 0.01 0.02 -0.03 0.02 -0.05 0.10 -0.21 -0.00 -0.07 -0.04 -0.07 -0.03 0.29 0.10 -0.04 0.17 0.20 -0.08 0.00 -0.15 0.09 0.00 -0.12 0.03 -0.07 0.02 0.01 0.00 -0.04 -0.02 -0.04 -0.12 0.12 -0.06 -0.08 0.00 -0.08 -0.05 0.01 -0.10 -0.06 -0.00 -0.01 0.06 0.02 -0.01 0.07 0.03 0.03 0.00 -0.04 0.01 -0.00 0.01 0.30 -0.12 0.01 0.50 0.08 -0.04 -0.11 -0.02 0.13 -0.24 0.06 0.04 0.16 0.13 0.13 -0.11 0.10 0.07 0.05 -0.05 0.07 0.02 -0.10 -0.01 0.03 0.07 0.01 0.01 0.08 0.03 0.02 0.01 0.03 0.02 0.00 0.04 0.04 0.00 -0.03 -0.00 -0.01 -0.09 0.00 -0.02 -0.01 -0.00 -0.01 0.01 -0.03 0.00 -0.00 -0.04 0.02 0.02 -0.06 0.15 -0.03 0.03 -0.05 -0.05 0.05 -0.03 0.00 0.02 0.01 0.00 -0.01 -0.00 0.05 -0.07 0.01 -0.02 -0.10 0.07 0.04 -0.02 0.06 -0.04 0.03 -0.04 0.00 -0.17 -0.02 0.01 -0.18 0.28 -0.01 -0.05 -0.12 0.00 -0.01 -0.00 -0.04 0.10 -0.00 0.01 -0.00 -0.04 0.09 -0.02 -0.25 0.01 -0.03 -0.02 -0.28 0.21 0.04 0.14 0.45 -0.17 0.07 -0.03 0.04 -0.00 0.01 0.00 0.06 0.05 -0.01 -0.03 0.00 -0.00 0.07 -0.23 -0.24 0.19 0.07 0.06 -0.08 0.13 -0.12 -0.06 0.14 -0.02 -0.06 0.06 -0.01 -0.05 0.10 -0.01 0.09 -0.04 -0.10 0.01 -0.02 0.04 0.02 -0.02 0.01 -0.00 0.03 0.00 0.01 0.05 0.02 0.08 0.08 0.00 0.02 0.04 0.01 0.03 0.02 0.00 -0.00 0.05 -0.01 -0.09 0.04 -0.02 -0.01 0.02 -0.06 -0.04 0.02 -0.03 -0.01 -0.01 0.16 -0.05 0.11 -0.02 -0.06 -0.07 -0.12 0.01 -0.03 -0.02 -0.10 0.00 0.07 -0.12 -0.08 0.12 0.01 0.05 -0.05 0.10 0.33 0.20 -0.05 0.01 -0.04 0.01 -0.08 0.01 0.07 -0.08 0.13 0.14 0.03 -0.20 -0.06 -0.01 0.09 -0.02 0.07 0.00 0.01 -0.00 -0.03 0.23 0.12 -0.11 0.00 0.10 -0.27 0.10 -0.23 0.09 -0.13 -0.21 0.11 0.12 -0.09 0.00 -0.07 -0.06 -0.04 0.00 0.01 -0.00 0.14 -0.02 0.02 0.01 -0.05 -0.07 0.04 -0.01 0.01 -0.06 0.03 -0.06 -0.01 0.05 0.00 -0.02 0.11 0.02 -0.01 0.08 0.01 0.09 -0.04 -0.10 0.03 -0.01 0.04 0.01 -0.02 0.03 -0.23 -0.19 0.06 -0.08 -0.11 0.06 0.05 0.01 0.04 0.08 0.06 0.04 0.08 -0.03 0.02 0.11 -0.05 0.02 0.14 -0.03 0.03 -0.12 -0.12 0.03 -0.17 0.03 -0.03 -0.03 0.02 -0.00 0.03 0.05 0.00 -0.02 -0.05 -0.03 0.00 -0.01 -0.01 -0.02 -0.00 0.01 0.03 0.01 -0.01 0.00 -0.01 -0.00 0.03 -0.06 -0.05 0.01 -0.00 0.01 0.00 0.05 -0.00 -0.01 0.04 -0.05 -0.03 -0.03 0.03 -0.00 0.03 0.00 0.01 -0.03 -0.00 -0.01 0.00 0.01 0.02 -0.05 0.13 0.03 0.01 -0.03 -0.06 0.04 -0.04 -0.01 0.05 0.00 0.04 -0.01 -0.02 0.02 0.00 0.02 0.27 0.25 -0.04 0.37 -0.06 0.07 -0.02 0.07 0.05 -0.04 -0.01 -0.02 0.01 -0.02 0.02 0.01 -0.04 0.00 0.01 -0.01 0.00 0.01 -0.03 0.00 -0.02 0.01 0.02 -0.00 0.00 -0.01 -0.01 0.01 0.01 0.01 0.00 0.02 0.29 0.28 -0.06 0.17 0.16 -0.10 0.14 0.17 -0.09 0.24 -0.03 0.11 0.39 -0.06 0.09 0.23 -0.00 0.10 0.14 0.12 -0.01 -0.18 0.03 -0.03 0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.00 0.02 0.01 0.00 0.01 0.00 0.01 -0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.01 0.00 0.00 -0.09 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.00 0.01 -0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.02 -0.03 -0.05 0.01 -0.02 0.01 -0.03 0.07 0.02 0.00 0.05 -0.01 -0.01 0.01 0.01 0.00 0.00 -0.00 -0.29 -0.27 0.05 0.37 -0.06 0.07 0.00 0.03 -0.01 0.01 0.03 0.01 0.00 -0.01 0.01 0.01 -0.02 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 0.01 0.01 -0.00 -0.30 -0.27 0.05 -0.18 -0.16 0.09 -0.18 -0.20 0.09 0.23 -0.03 0.11 0.39 -0.06 0.09 0.22 -0.00 0.10 0.07 0.03 0.01 0.08 -0.02 0.01 -0.10 0.00 0.15 0.13 0.25 -0.05 -0.11 -0.18 -0.15 0.02 -0.04 -0.01 -0.03 0.01 0.03 0.06 -0.03 -0.01 -0.03 -0.01 -0.04 0.01 -0.10 -0.07 0.01 -0.01 0.01 -0.00 0.16 0.01 0.02 0.11 -0.14 -0.03 -0.09 -0.08 -0.01 0.08 0.20 0.02 -0.07 -0.00 -0.02 0.00 0.03 0.10 -0.18 0.27 0.00 0.06 -0.06 -0.22 0.15 -0.02 -0.08 0.05 -0.00 0.21 -0.09 -0.04 -0.05 -0.03 -0.03 -0.08 -0.08 0.02 -0.13 0.02 -0.03 -0.11 0.29 0.23 -0.19 -0.05 -0.08 0.04 -0.08 0.07 0.06 -0.13 0.02 0.04 0.00 0.02 0.05 -0.08 0.02 -0.03 0.03 0.05 -0.01 0.01 -0.00 -0.02 0.02 0.03 -0.12 -0.13 0.01 -0.11 -0.07 0.03 -0.02 -0.01 0.04 -0.06 -0.06 0.04 -0.03 -0.01 -0.06 -0.20 0.02 -0.07 -0.03 -0.01 -0.06 0.03 0.05 0.02 0.01 -0.03 0.01 -0.03 0.08 -0.14 -0.07 -0.08 0.06 0.05 -0.06 -0.01 -0.01 0.02 -0.01 -0.08 -0.02 0.05 -0.04 0.04 0.05 -0.02 -0.08 0.03 0.21 0.04 -0.08 0.04 0.00 0.03 -0.05 -0.03 0.00 -0.18 -0.02 0.00 -0.14 0.08 -0.19 -0.04 -0.08 0.16 0.01 -0.02 -0.00 0.01 0.00 0.00 0.06 0.11 0.37 0.15 -0.05 -0.18 0.09 -0.29 -0.12 0.06 0.36 -0.11 -0.05 0.02 -0.01 0.05 0.01 0.03 -0.04 -0.03 0.01 -0.02 -0.00 -0.00 0.10 -0.24 -0.19 0.14 0.18 0.10 0.02 0.06 -0.04 -0.04 0.06 -0.01 -0.02 -0.11 -0.02 -0.02 -0.04 -0.02 -0.08 0.01 0.06 -0.03 0.00 -0.04 0.02 0.00 -0.09 -0.01 0.07 0.09 -0.07 -0.11 0.04 0.00 -0.02 0.05 0.04 0.02 0.04 0.05 -0.00 -0.00 -0.03 0.04 -0.03 -0.04 0.01 -0.03 -0.02 -0.02 -0.04 -0.00 0.01 0.04 0.01 0.04 -0.14 -0.07 -0.13 0.04 0.05 0.08 0.09 0.02 0.02 0.02 -0.00 0.00 0.03 -0.04 -0.12 0.04 -0.14 -0.00 -0.09 0.07 -0.06 0.04 -0.01 0.00 -0.01 0.06 0.05 -0.04 0.22 0.06 -0.07 0.15 0.08 -0.13 0.17 -0.04 0.31 0.00 -0.01 -0.00 -0.02 0.00 0.03 0.01 0.03 0.02 0.02 -0.06 -0.07 -0.11 0.16 0.18 -0.03 -0.02 -0.14 -0.10 0.05 0.01 -0.15 -0.06 -0.11 0.03 0.02 -0.01 0.01 0.00 0.01 -0.13 0.29 0.23 -0.19 -0.26 -0.16 0.01 -0.05 0.06 0.03 -0.06 0.01 0.03 0.02 0.00 0.01 0.00 0.00 0.03 -0.01 -0.00 -0.01 0.00 0.07 -0.03 0.00 0.09 -0.28 -0.21 -0.04 -0.04 -0.01 0.03 0.05 0.05 0.00 0.01 0.02 0.01 0.07 -0.04 -0.03 -0.12 0.01 -0.06 0.07 -0.02 -0.03 0.03 0.01 0.02 0.02 0.00 -0.02 -0.04 0.06 -0.17 -0.02 -0.09 0.03 0.03 0.09 0.10 -0.02 -0.11 -0.04 -0.08 -0.01 0.02 0.05 -0.01 0.01 0.04 0.03 -0.02 -0.05 0.00 -0.04 -0.09 -0.02 -0.05 0.07 -0.14 0.06 0.12 -0.07 0.17 0.03 -0.17 -0.14 -0.04 0.17 -0.08 -0.04 0.11 0.01 0.02 -0.01 -0.08 0.03 -0.16 0.19 0.05 0.24 -0.16 -0.23 0.09 -0.06 -0.11 -0.13 0.13 -0.05 0.03 0.01 0.23 0.09 0.16 -0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.03 0.00 0.10 0.02 -0.21 0.04 -0.09 -0.02 -0.03 0.02 0.01 -0.00 -0.00 0.19 0.02 -0.01 0.18 0.02 0.18 -0.02 -0.18 0.10 -0.01 -0.03 -0.00 0.00 0.09 0.30 0.15 0.13 -0.05 -0.03 0.03 0.03 0.03 0.02 -0.00 0.00 0.03 -0.01 -0.00 -0.01 -0.02 -0.02 -0.00 0.03 -0.02 -0.00 0.00 0.00 -0.01 -0.02 0.01 0.02 -0.02 0.01 -0.00 0.03 0.03 -0.01 0.00 -0.04 -0.02 0.00 0.04 0.01 0.06 0.01 -0.03 -0.03 -0.03 0.02 -0.03 0.01 0.01 -0.05 0.10 -0.12 -0.12 -0.05 -0.01 0.02 -0.00 0.22 0.05 -0.03 0.02 0.04 0.06 -0.16 0.06 -0.07 -0.11 -0.06 0.11 0.01 0.09 -0.05 -0.17 -0.02 0.02 0.20 -0.07 -0.09 0.22 -0.01 0.00 0.04 0.09 -0.07 -0.07 0.00 -0.01 0.00 -0.08 -0.04 -0.04 0.00 0.00 -0.01 0.01 -0.00 0.00 0.10 -0.04 -0.10 0.27 0.06 0.39 -0.09 -0.09 -0.01 0.08 -0.12 0.02 0.02 0.31 0.07 0.05 0.21 0.07 0.17 0.02 -0.19 0.22 -0.00 -0.28 0.03 0.03 -0.02 -0.05 -0.02 -0.07 -0.04 -0.03 0.02 0.02 0.02 0.01 0.01 0.02 0.02 -0.02 0.01 0.02 0.04 -0.00 0.02 -0.03 0.01 0.02 0.01 0.01 0.01 -0.02 0.02 0.02 -0.01 0.00 -0.00 0.02 0.02 -0.00 0.00 -0.02 -0.01 -0.00 0.00 0.00 0.02 0.01 -0.02 -0.00 -0.01 0.03 -0.02 0.02 0.01 -0.05 0.09 -0.07 0.11 0.06 -0.04 -0.00 -0.01 -0.21 0.04 -0.01 0.22 -0.01 0.01 -0.15 0.08 -0.01 -0.12 0.06 -0.08 -0.01 -0.10 0.06 0.17 -0.02 -0.00 0.12 -0.04 -0.01 0.11 -0.08 -0.05 -0.05 0.11 -0.12 -0.08 0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.08 0.05 0.04 -0.25 0.06 -0.41 0.06 0.13 -0.04 -0.09 0.17 -0.00 -0.04 -0.28 -0.06 -0.05 -0.23 -0.07 -0.12 -0.04 0.14 -0.24 0.00 0.34 -0.04 -0.04 0.06 0.01 0.00 -0.02 -0.06 -0.06 0.03 0.05 0.03 0.03 0.04 0.03 0.03 -0.06 0.02 0.02 0.07 -0.01 0.04 -0.05 0.01 0.03 -0.02 -0.01 -0.03 -0.00 0.00 0.00 0.01 -0.01 0.03 0.05 0.04 -0.02 0.00 -0.04 -0.03 -0.00 -0.02 -0.01 -0.01 -0.01 -0.01 -0.04 -0.04 -0.02 -0.01 0.00 -0.01 -0.07 -0.11 -0.01 0.04 -0.00 0.04 -0.14 -0.07 -0.02 0.01 0.02 0.03 0.06 0.09 -0.10 0.04 0.03 0.03 0.03 -0.00 0.02 0.04 -0.00 0.01 -0.11 -0.00 0.05 -0.01 0.04 -0.07 0.13 0.10 0.16 -0.01 -0.02 -0.00 -0.03 0.01 0.00 0.08 0.05 0.08 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.15 -0.50 0.25 0.18 0.21 -0.01 0.16 -0.22 -0.09 0.21 -0.03 -0.04 -0.24 -0.06 -0.07 -0.02 -0.05 -0.22 0.01 0.17 -0.08 -0.01 -0.09 0.07 -0.01 -0.27 0.13 0.09 0.05 0.03 0.04 -0.02 -0.04 -0.03 -0.03 -0.05 -0.04 -0.02 0.01 -0.01 -0.00 -0.03 0.00 -0.01 0.01 -0.00 -0.01 0.01 0.01 0.02 -0.03 0.02 0.04 0.03 -0.03 0.07 0.05 0.04 -0.02 0.01 -0.06 -0.05 -0.00 -0.04 -0.01 -0.02 -0.01 -0.01 0.03 0.03 0.02 -0.08 0.03 0.01 -0.06 0.01 0.05 -0.03 -0.08 0.07 0.08 -0.13 -0.06 0.01 0.10 -0.04 -0.15 0.06 0.10 0.16 -0.00 0.16 -0.03 0.10 0.06 0.03 -0.05 -0.08 -0.17 0.07 -0.05 0.01 0.08 -0.13 -0.08 -0.10 -0.13 0.21 -0.14 -0.20 -0.04 0.02 -0.01 0.07 0.05 0.08 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.09 0.16 -0.05 -0.36 -0.10 -0.05 -0.07 0.20 -0.01 0.09 -0.06 0.05 -0.06 -0.08 -0.08 0.35 -0.02 0.13 0.06 -0.08 0.23 0.01 -0.22 -0.05 0.06 0.13 0.10 0.05 0.06 -0.05 -0.06 0.03 0.05 0.03 0.03 0.05 0.04 0.03 -0.09 0.03 0.03 0.08 -0.01 0.04 -0.07 0.02 0.04 -0.01 -0.00 -0.02 0.01 -0.01 -0.01 0.01 -0.02 0.03 0.03 0.02 -0.01 0.01 -0.04 -0.03 -0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.03 -0.02 -0.01 0.02 -0.01 0.00 -0.01 -0.07 -0.01 -0.02 0.00 -0.06 0.16 -0.02 -0.01 -0.02 -0.02 0.05 -0.01 0.10 -0.07 -0.06 -0.04 -0.03 -0.02 0.01 -0.02 -0.07 0.01 -0.00 -0.09 0.05 0.04 -0.01 -0.05 -0.03 0.11 0.04 0.10 -0.05 0.06 0.04 -0.04 0.02 0.00 0.06 0.02 0.05 0.00 0.00 0.01 -0.00 0.00 0.00 0.04 0.02 0.48 -0.26 -0.15 -0.29 -0.00 -0.11 0.25 0.04 -0.10 0.03 0.01 0.17 0.04 0.04 -0.02 0.03 0.28 -0.01 -0.21 0.10 0.01 0.15 -0.11 0.01 0.37 0.10 0.09 0.03 0.04 0.03 -0.02 -0.04 -0.03 -0.02 -0.03 -0.03 -0.02 0.02 -0.01 -0.01 -0.02 0.00 -0.01 0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.00 0.00 0.02 -0.00 -0.00 0.00 0.02 -0.00 -0.01 0.04 -0.05 -0.02 0.02 -0.09 0.04 -0.02 -0.02 -0.07 0.00 0.04 0.04 -0.01 0.02 -0.01 -0.00 0.06 -0.04 0.04 0.09 0.03 -0.00 -0.09 -0.02 0.02 0.01 0.01 0.03 0.01 0.06 0.00 -0.01 -0.00 -0.06 0.02 0.05 0.01 0.01 -0.00 -0.06 -0.02 -0.06 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.06 0.03 -0.05 -0.07 -0.01 -0.11 -0.13 0.15 0.23 -0.17 0.44 0.06 -0.11 -0.17 -0.01 -0.13 -0.07 -0.06 0.02 0.20 0.10 0.36 0.05 -0.41 -0.18 0.19 0.27 -0.10 -0.07 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 -0.05 0.00 -0.02 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.04 -0.05 -0.02 -0.01 -0.03 0.07 0.01 -0.04 -0.08 0.01 0.04 0.05 -0.02 0.04 -0.01 0.00 0.06 -0.04 -0.07 0.01 0.08 0.06 0.04 -0.03 -0.01 0.03 0.01 0.03 0.01 0.05 0.00 -0.01 -0.01 -0.06 0.02 0.05 -0.00 0.02 -0.00 -0.05 -0.01 -0.05 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.05 0.02 0.02 -0.07 -0.09 -0.12 0.12 -0.22 -0.11 0.14 -0.25 -0.20 0.20 -0.15 -0.16 -0.02 0.62 0.01 -0.04 -0.13 -0.05 -0.19 -0.05 0.15 0.17 -0.14 -0.29 -0.08 -0.06 -0.04 -0.02 -0.02 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.04 -0.02 -0.02 -0.05 0.00 -0.02 0.05 -0.01 -0.01 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 -0.01 0.01 -0.02 0.00 -0.00 0.00 0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 -0.05 -0.01 -0.05 0.11 -0.02 0.01 -0.10 0.09 0.01 0.04 -0.01 -0.03 0.03 0.02 0.03 0.06 -0.00 0.07 -0.11 -0.00 -0.04 0.06 -0.08 -0.02 0.02 -0.00 0.03 0.04 0.04 -0.01 -0.02 -0.02 -0.02 -0.01 0.01 -0.01 0.02 -0.00 -0.05 0.00 -0.06 -0.00 0.00 -0.01 -0.00 0.01 0.01 0.06 -0.15 -0.03 0.16 -0.10 0.20 -0.17 0.31 0.04 -0.09 0.16 -0.02 -0.04 -0.36 -0.07 -0.08 -0.23 -0.09 0.34 -0.14 -0.39 -0.03 -0.01 0.32 0.02 -0.09 0.17 -0.08 -0.06 -0.04 -0.03 -0.03 0.01 0.02 0.01 0.01 0.02 0.02 0.01 0.03 -0.02 -0.02 -0.07 0.00 -0.03 0.05 -0.01 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.01 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.02 -0.02 0.01 -0.02 0.00 -0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.03 -0.05 -0.01 0.02 -0.01 -0.09 0.03 -0.11 0.04 0.02 0.04 0.01 -0.03 0.05 0.02 0.04 0.06 -0.01 -0.03 0.05 -0.10 -0.01 -0.00 0.11 -0.04 0.04 0.00 0.03 0.03 0.03 -0.02 -0.03 -0.03 -0.03 -0.01 0.02 -0.02 0.03 -0.01 -0.04 0.01 -0.05 -0.01 0.01 -0.02 -0.00 0.01 0.03 0.06 -0.14 -0.01 0.12 -0.16 0.11 0.10 -0.11 -0.26 0.04 -0.11 0.15 -0.10 0.52 0.19 0.14 -0.30 0.09 -0.27 0.05 0.28 -0.12 0.01 -0.05 -0.01 0.04 -0.13 -0.07 -0.05 -0.04 -0.08 -0.10 0.04 0.06 0.02 0.04 0.07 0.07 0.03 0.09 -0.05 -0.03 -0.14 0.01 -0.05 0.09 -0.02 -0.04 0.00 -0.00 0.00 0.01 0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.03 -0.11 0.04 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 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 -0.01 -0.01 0.00 0.00 -0.00 0.01 0.01 0.01 0.00 0.67 0.09 0.16 0.03 0.24 -0.09 -0.54 0.24 -0.29 0.02 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 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 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.08 0.09 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.14 -0.23 -0.03 -0.29 -0.56 0.16 0.59 0.33 -0.19 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.01 -0.02 0.01 0.01 0.03 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 0.00 0.03 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 -0.02 -0.01 0.00 -0.00 -0.02 0.01 -0.04 0.01 -0.03 0.02 0.00 -0.03 -0.01 -0.02 -0.02 0.04 0.01 -0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.00 0.03 0.04 0.03 0.02 0.01 0.02 0.01 -0.02 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.07 0.01 -0.00 0.08 0.00 -0.04 -0.10 0.03 -0.07 0.03 0.01 -0.03 0.00 0.02 -0.03 -0.02 0.01 -0.03 0.02 -0.01 0.08 0.02 0.02 -0.03 0.01 -0.02 -0.00 0.02 -0.02 0.00 0.01 -0.00 -0.00 -0.00 -0.04 -0.05 -0.06 0.31 0.28 -0.13 -0.25 -0.16 -0.11 -0.13 -0.17 -0.14 -0.26 0.18 0.11 0.52 -0.04 0.19 -0.37 0.08 0.12 -0.01 -0.01 0.03 0.01 0.00 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.02 0.01 0.01 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 0.01 -0.03 0.01 0.01 -0.01 0.00 -0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.11 0.00 -0.03 -0.08 -0.01 0.01 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.41 -0.38 0.16 0.32 0.19 0.14 0.18 0.22 0.18 -0.23 0.14 0.08 0.42 -0.04 0.15 -0.27 0.05 0.11 0.00 0.00 -0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.01 -0.00 -0.00 -0.00 0.06 -0.08 -0.02 0.15 -0.00 -0.27 -0.00 -0.00 0.01 0.00 -0.01 -0.02 0.07 -0.03 0.00 -0.00 0.00 -0.01 0.00 -0.03 0.00 0.01 0.02 0.01 -0.00 0.03 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.06 0.03 0.01 -0.00 -0.01 -0.05 -0.03 -0.03 -0.03 -0.07 0.02 0.05 0.03 0.02 0.00 -0.39 0.13 0.44 0.00 -0.00 0.02 0.00 -0.02 -0.06 -0.00 -0.01 -0.01 0.03 -0.03 0.02 -0.01 0.01 -0.03 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.00 -0.03 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.01 -0.36 0.02 0.41 0.08 0.07 -0.03 -0.06 -0.03 -0.02 -0.03 -0.04 -0.03 -0.18 0.09 0.05 0.29 -0.04 0.11 -0.16 0.02 0.09 0.01 0.01 -0.00 0.02 -0.00 0.00 0.03 -0.03 0.05 0.04 0.02 -0.01 0.01 -0.04 -0.03 -0.04 0.09 -0.01 -0.00 0.00 -0.01 0.01 -0.00 0.05 0.01 -0.02 -0.05 0.01 0.03 0.01 -0.05 0.01 0.00 -0.00 0.04 0.01 0.19 -0.01 0.01 0.07 0.06 0.04 0.07 -0.08 -0.04 0.04 -0.01 0.01 0.04 0.00 0.00 -0.13 0.08 0.01 -0.05 -0.13 -0.04 -0.18 -0.10 -0.14 -0.19 0.10 0.12 -0.11 0.07 -0.04 0.11 -0.11 0.04 0.01 -0.00 0.06 0.00 -0.02 -0.06 -0.14 0.32 -0.13 0.11 -0.18 0.14 -0.09 0.14 -0.16 -0.06 0.15 0.01 -0.05 -0.14 -0.01 -0.05 -0.10 -0.04 -0.10 -0.01 0.08 -0.05 -0.00 -0.05 0.05 0.00 -0.16 0.15 0.03 0.03 0.22 0.21 -0.08 -0.15 -0.07 -0.07 -0.08 -0.11 -0.09 -0.12 0.09 0.05 0.28 -0.03 0.10 -0.14 0.02 0.07 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.08 0.12 -0.27 0.08 0.08 -0.09 0.01 -0.08 -0.14 -0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.01 -0.03 0.00 0.03 0.03 0.01 -0.00 0.06 0.04 0.03 -0.01 -0.01 0.01 0.01 0.00 -0.00 0.01 0.01 -0.03 0.04 -0.13 -0.01 -0.03 0.02 -0.03 -0.02 -0.03 -0.04 0.02 0.03 0.01 -0.22 0.87 0.02 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.02 0.02 -0.06 0.01 -0.01 0.01 -0.06 -0.01 0.04 -0.00 -0.01 -0.02 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.02 -0.00 0.02 0.01 -0.01 -0.02 0.03 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.01 0.03 0.02 -0.00 -0.02 0.01 0.01 0.05 -0.01 0.02 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.00 0.02 0.07 0.05 -0.02 0.01 0.01 0.01 0.12 -0.25 0.04 -0.04 -0.02 0.09 0.00 -0.00 0.02 0.00 -0.01 -0.01 0.01 0.06 0.01 0.01 0.03 0.03 -0.03 0.11 -0.01 0.06 -0.13 -0.01 0.05 0.02 0.01 0.03 -0.17 -0.03 -0.01 -0.02 -0.00 0.01 -0.01 -0.01 -0.09 0.02 -0.00 0.03 -0.00 0.01 -0.05 -0.03 -0.04 -0.05 0.05 0.03 -0.16 -0.10 -0.01 -0.10 0.47 -0.17 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.03 0.12 -0.01 -0.03 0.13 -0.02 0.00 0.02 0.11 0.03 -0.08 0.00 0.02 0.02 0.00 0.03 -0.01 0.02 0.01 0.03 0.00 0.05 0.00 -0.05 -0.01 0.02 0.00 -0.02 0.63 -0.22 0.03 0.03 -0.01 -0.02 -0.01 -0.01 -0.01 -0.02 -0.01 0.01 0.00 0.00 0.02 0.00 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.07 -0.07 0.01 -0.00 -0.09 -0.06 0.01 -0.03 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 -0.01 -0.00 -0.11 0.13 0.10 0.04 0.06 -0.07 0.01 -0.07 0.05 -0.01 -0.05 -0.02 -0.06 -0.01 -0.01 0.00 -0.08 -0.05 0.11 -0.04 -0.02 -0.00 0.01 -0.01 -0.02 0.01 0.00 0.03 0.01 0.02 0.04 -0.02 -0.02 0.14 0.33 0.09 -0.00 0.06 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.10 0.24 0.14 0.04 -0.39 0.04 -0.20 0.27 0.16 0.03 -0.17 0.06 -0.03 0.03 0.03 0.05 -0.22 0.01 -0.17 0.08 0.19 0.04 -0.00 -0.30 0.08 0.08 -0.30 0.02 0.09 -0.03 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.03 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.04 -0.05 0.01 0.00 -0.07 -0.05 0.01 -0.02 0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.04 0.00 -0.00 0.12 -0.13 -0.10 -0.06 0.02 0.08 0.02 -0.04 -0.06 0.06 -0.04 0.02 0.04 -0.00 0.01 0.00 0.08 0.06 -0.11 0.04 0.02 -0.01 0.02 -0.00 -0.01 -0.01 -0.00 -0.03 -0.01 -0.02 -0.01 0.00 0.01 0.08 0.26 0.06 0.00 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 0.06 -0.10 -0.17 -0.08 0.50 -0.05 0.20 -0.27 -0.17 -0.04 0.19 -0.07 0.04 -0.07 -0.04 -0.06 0.23 -0.02 0.16 -0.07 -0.19 -0.04 0.00 0.29 -0.08 -0.07 0.30 0.03 0.09 -0.04 0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 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 0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.02 -0.01 -0.00 0.10 0.09 0.12 -0.12 -0.02 -0.06 0.00 -0.01 0.01 0.07 0.00 0.00 0.07 0.04 -0.00 -0.08 -0.05 -0.07 -0.03 -0.03 -0.05 -0.00 0.02 0.00 0.02 0.00 -0.00 -0.04 -0.02 -0.03 -0.03 0.00 0.02 -0.03 0.02 0.01 0.00 -0.04 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.08 -0.36 -0.06 0.04 0.24 -0.01 0.12 -0.03 0.46 0.13 -0.41 0.06 0.05 0.33 0.06 0.18 -0.05 0.12 0.18 0.07 -0.12 0.18 0.01 -0.03 -0.06 0.02 0.18 -0.00 -0.05 0.01 0.02 0.02 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.02 -0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.02 -0.03 -0.08 -0.04 0.02 -0.03 0.05 0.04 0.01 -0.02 0.00 -0.01 -0.00 0.02 -0.01 -0.00 0.01 -0.00 -0.01 -0.01 -0.04 -0.03 -0.00 0.00 -0.12 0.13 -0.03 -0.04 -0.05 0.05 0.10 0.02 -0.06 0.16 0.01 0.05 -0.08 -0.01 0.03 0.06 -0.08 0.01 0.09 -0.05 0.00 -0.04 -0.01 -0.14 -0.06 -0.02 -0.00 -0.03 -0.01 -0.04 0.03 0.03 0.32 -0.08 -0.04 0.05 0.07 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.08 0.07 -0.12 0.06 -0.17 0.04 0.03 -0.19 0.22 -0.07 0.14 0.20 -0.15 0.24 0.13 0.07 -0.29 0.01 0.12 -0.18 -0.23 -0.13 -0.00 0.28 0.16 -0.19 -0.08 0.16 0.18 -0.07 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.03 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.02 -0.04 -0.02 0.01 -0.01 0.02 0.02 0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.03 -0.02 -0.00 0.04 0.15 -0.13 0.03 -0.04 0.04 0.02 0.06 0.00 0.00 0.08 0.01 0.05 -0.04 -0.01 -0.06 -0.07 0.08 -0.03 -0.11 0.04 0.01 -0.01 -0.00 -0.07 -0.04 -0.01 -0.01 -0.02 -0.01 -0.03 0.01 0.02 0.16 -0.04 -0.02 0.03 0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.11 -0.20 0.09 0.04 0.04 0.03 0.02 0.20 -0.23 0.10 -0.24 -0.23 0.19 -0.20 -0.14 -0.04 0.33 0.01 -0.08 0.23 0.23 0.19 0.01 -0.30 -0.21 0.23 0.17 0.09 0.10 -0.04 0.01 0.01 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.02 -0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.02 0.00 0.00 -0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.02 -0.04 0.09 0.02 0.02 0.06 -0.01 -0.32 -0.04 -0.03 -0.01 -0.01 0.02 0.05 0.03 -0.02 -0.17 -0.04 0.41 0.31 0.06 -0.40 0.14 0.04 0.01 0.00 0.01 0.02 0.01 0.01 0.08 0.21 0.02 -0.10 0.08 0.01 -0.18 -0.13 -0.18 0.19 -0.12 -0.13 0.04 -0.08 -0.02 0.02 0.01 0.00 0.00 -0.00 0.02 0.00 0.01 0.02 -0.01 0.11 0.01 -0.12 0.25 -0.11 -0.06 0.02 0.04 -0.01 0.04 0.00 -0.02 -0.03 0.01 -0.02 -0.01 -0.02 -0.03 -0.02 0.02 -0.04 -0.00 -0.02 0.03 -0.01 -0.08 0.11 -0.07 -0.07 0.07 0.07 -0.03 -0.01 0.03 -0.02 0.02 -0.01 -0.02 -0.02 -0.03 -0.01 -0.10 0.01 -0.03 -0.01 0.02 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.02 0.10 -0.00 -0.00 0.12 0.02 0.02 -0.05 0.04 -0.01 0.11 -0.05 0.01 -0.09 0.04 -0.00 -0.11 -0.06 -0.00 -0.04 -0.01 0.00 -0.08 -0.02 -0.02 -0.06 -0.05 -0.01 -0.03 0.10 0.02 0.02 0.00 0.01 0.04 -0.01 -0.03 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.20 0.40 -0.27 0.23 -0.40 0.29 0.18 -0.01 -0.25 0.04 -0.10 -0.02 0.08 0.07 -0.03 0.07 0.08 0.06 0.14 0.08 -0.10 0.15 0.01 0.07 -0.11 0.01 0.26 -0.08 -0.21 0.04 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 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 -0.00 0.00 0.00 -0.02 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.08 0.01 -0.00 -0.04 -0.00 -0.01 0.02 -0.02 0.04 0.09 -0.07 -0.04 -0.06 0.06 0.01 0.01 -0.09 -0.01 -0.00 -0.01 -0.00 0.05 0.01 0.02 -0.08 -0.07 -0.01 -0.01 0.15 0.03 0.01 -0.01 0.00 -0.01 0.01 0.00 0.03 0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.08 -0.12 -0.02 -0.29 0.59 -0.33 -0.18 0.17 0.26 0.00 -0.03 0.00 -0.02 0.02 0.02 -0.01 0.01 -0.01 -0.07 -0.04 0.06 -0.08 0.00 -0.06 0.07 0.00 -0.16 -0.14 -0.39 0.07 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 0.00 -0.00 0.00 0.00 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 0.01 0.01 0.00 0.06 -0.02 0.02 0.05 -0.09 0.06 0.01 0.06 -0.01 -0.02 -0.03 -0.00 -0.04 0.04 0.01 -0.05 -0.02 -0.02 -0.00 0.01 0.00 0.02 0.00 0.00 -0.02 -0.07 -0.02 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.16 0.40 -0.39 -0.25 0.19 -0.24 -0.22 0.49 0.01 0.01 -0.12 0.02 0.05 0.16 0.01 0.09 0.08 0.07 0.02 -0.01 -0.02 0.03 0.01 0.02 0.03 -0.04 -0.02 0.15 0.30 -0.09 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 0.00 -0.02 -0.00 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.02 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.00 0.00 0.01 0.00 0.02 -0.00 -0.00 0.00 0.01 0.00 0.01 0.12 0.03 0.00 -0.02 0.00 -0.06 -0.05 -0.03 -0.02 0.08 0.18 0.02 0.01 0.02 0.00 -0.13 -0.05 0.00 0.01 0.01 0.02 0.03 0.01 0.01 0.07 -0.15 -0.02 -0.14 -0.02 -0.02 -0.01 -0.00 -0.00 0.03 -0.01 -0.02 -0.12 0.08 0.02 -0.04 -0.01 0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.14 -0.42 0.13 0.11 -0.01 0.10 0.03 -0.22 0.42 0.01 0.02 -0.04 -0.00 -0.07 -0.02 -0.06 -0.03 -0.03 -0.08 -0.02 0.06 -0.10 -0.01 0.02 0.01 0.03 -0.02 0.42 0.30 -0.28 0.01 0.01 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 -0.04 -0.01 0.00 -0.04 0.01 -0.03 -0.03 0.02 -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 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.11 0.02 -0.02 -0.00 0.01 -0.03 -0.01 -0.01 -0.00 -0.00 0.00 0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.01 -0.02 0.05 0.06 -0.04 0.04 0.07 0.01 0.07 0.04 0.01 0.55 0.01 -0.07 0.51 -0.02 0.32 0.48 -0.26 0.03 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -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 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.08 -0.08 0.01 0.02 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.02 -0.02 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.02 0.00 0.01 0.36 0.39 -0.28 0.30 0.45 0.09 0.50 0.24 0.05 -0.08 -0.00 0.01 -0.07 0.00 -0.05 -0.07 0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 0.06 -0.08 -0.11 -0.03 0.03 -0.01 -0.01 0.01 0.01 0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.04 -0.01 0.02 0.03 0.04 0.01 -0.01 0.01 -0.00 0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.05 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.05 0.04 0.17 -0.26 0.20 -0.27 0.36 0.53 -0.01 -0.01 -0.10 0.11 0.09 -0.02 -0.00 0.14 0.02 -0.16 -0.07 0.08 -0.16 -0.02 0.12 0.05 -0.02 0.05 -0.37 0.01 0.29 0.01 0.02 -0.01 0.01 0.02 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -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 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 -0.00 0.03 -0.04 -0.04 -0.01 0.05 -0.01 -0.01 -0.09 -0.00 -0.04 -0.00 -0.00 0.06 0.02 0.00 -0.02 -0.01 0.01 0.01 0.02 0.00 -0.00 0.05 0.01 0.02 0.04 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 0.02 -0.02 -0.00 -0.08 -0.02 0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.08 0.10 -0.11 0.11 -0.13 0.20 0.18 -0.01 0.01 -0.05 0.05 0.05 -0.00 -0.00 0.08 0.01 -0.08 -0.03 0.04 -0.06 -0.01 0.06 0.02 -0.01 0.03 0.68 -0.21 -0.55 0.01 0.01 -0.01 0.01 0.02 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.02 0.08 -0.07 -0.02 -0.03 0.04 0.03 -0.06 -0.01 -0.04 -0.03 -0.00 -0.01 0.05 0.01 0.03 0.00 0.02 0.02 -0.01 0.02 -0.06 0.06 0.01 0.03 -0.01 -0.01 0.01 0.01 0.01 0.01 -0.01 0.00 0.05 -0.03 -0.01 -0.02 -0.04 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.12 0.24 -0.34 -0.08 -0.02 -0.02 0.21 -0.51 0.55 0.02 0.05 -0.09 0.02 -0.08 -0.02 -0.08 -0.07 -0.05 0.00 0.05 0.05 -0.09 -0.02 -0.03 -0.04 0.11 -0.07 -0.00 0.31 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 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.02 0.00 0.02 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.05 0.00 -0.00 -0.00 -0.04 0.03 -0.02 0.05 -0.03 0.07 -0.07 -0.01 -0.05 -0.01 -0.00 -0.02 0.06 0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.08 0.02 0.00 0.00 0.02 -0.01 0.01 0.01 0.01 0.01 -0.02 -0.00 0.04 -0.03 -0.00 -0.03 -0.11 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.11 -0.27 0.33 0.10 0.15 0.04 -0.09 0.20 -0.25 0.00 -0.02 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 -0.02 -0.03 -0.01 0.02 0.01 -0.00 0.02 -0.05 0.03 -0.05 0.76 0.10 0.01 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.03 -0.01 -0.01 0.02 -0.01 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.03 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 0.03 -0.12 -0.02 0.04 -0.02 -0.06 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.03 -0.03 0.06 -0.09 -0.07 -0.29 0.41 0.08 -0.02 0.39 0.25 0.04 0.46 -0.10 -0.21 0.11 0.15 -0.15 -0.10 0.22 -0.08 0.14 0.28 -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 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.02 0.01 -0.01 0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 0.07 0.00 0.06 -0.01 -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 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.04 -0.01 -0.03 0.07 -0.04 -0.00 0.01 -0.08 0.18 -0.27 0.03 -0.05 -0.27 -0.14 -0.01 -0.29 0.06 -0.39 0.09 0.23 -0.23 -0.14 0.36 -0.08 0.14 0.49 0.01 -0.03 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 0.01 -0.00 0.01 -0.02 -0.01 -0.00 -0.02 0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.02 0.00 -0.02 -0.02 -0.16 -0.02 -0.01 0.02 -0.00 0.00 0.05 0.01 0.06 -0.22 -0.02 -0.30 0.10 0.01 0.23 0.09 0.01 0.00 0.01 0.01 0.02 -0.01 -0.02 0.45 0.08 0.01 -0.37 0.04 0.01 0.06 -0.02 0.01 -0.02 -0.02 0.02 -0.20 0.04 0.01 0.12 0.02 -0.02 -0.01 0.01 0.00 0.01 0.01 -0.01 -0.04 0.13 -0.05 -0.05 0.08 -0.04 0.03 -0.06 0.02 0.04 -0.05 -0.02 -0.02 -0.06 -0.02 -0.03 -0.07 -0.01 -0.08 0.03 0.06 -0.08 -0.04 0.07 -0.04 0.07 0.10 -0.25 0.23 0.28 0.10 -0.08 -0.04 0.07 0.03 0.07 -0.03 -0.03 -0.05 0.02 -0.02 -0.02 -0.05 -0.10 0.01 -0.06 0.02 0.07 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.01 -0.00 -0.01 -0.01 0.01 0.00 -0.01 -0.00 -0.12 -0.02 0.00 0.01 0.00 -0.01 0.04 -0.00 0.02 -0.14 -0.01 0.01 0.08 0.17 0.02 0.09 -0.18 -0.02 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.09 -0.16 -0.02 0.13 0.23 0.01 -0.02 -0.03 -0.02 -0.03 0.04 0.01 -0.05 0.05 0.01 -0.07 -0.17 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 -0.06 0.24 -0.21 -0.07 -0.24 -0.01 0.01 -0.01 0.05 0.01 -0.01 -0.04 0.05 -0.01 -0.04 0.01 -0.05 0.02 -0.01 0.03 0.02 0.00 -0.01 0.04 -0.00 0.00 0.01 0.04 0.71 0.01 0.02 -0.06 0.01 0.00 0.01 0.00 -0.02 -0.03 -0.05 -0.07 0.07 0.08 0.01 0.14 -0.07 0.06 -0.03 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -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 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.06 0.02 0.01 -0.02 0.01 0.00 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.31 0.24 0.28 0.16 0.67 -0.23 0.35 -0.12 -0.30 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 -0.04 -0.01 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 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -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 -0.48 0.54 0.11 -0.32 -0.16 -0.31 0.23 0.23 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 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -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 -0.02 -0.06 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.02 0.23 0.49 0.38 -0.28 -0.01 -0.19 0.05 -0.22 0.63 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 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 -0.01 0.01 -0.06 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.22 0.19 -0.18 0.22 -0.44 0.46 -0.32 0.11 0.56 0.01 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.03 0.02 -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 0.03 -0.04 -0.01 -0.01 -0.04 0.01 -0.02 0.03 -0.01 -0.09 0.02 0.40 0.00 -0.21 -0.14 0.33 0.13 0.21 0.30 0.02 -0.13 -0.44 -0.08 -0.05 -0.22 0.46 -0.14 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -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 -0.02 0.02 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 -0.03 -0.01 0.00 0.02 0.03 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.05 0.05 0.06 0.04 0.08 0.01 0.05 -0.09 -0.03 -0.16 0.25 -0.09 0.44 0.04 -0.24 0.30 -0.17 0.26 -0.20 -0.41 -0.08 -0.07 0.06 -0.33 0.05 -0.12 0.29 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -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 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.04 -0.01 0.02 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.06 -0.06 -0.13 -0.09 -0.12 -0.02 0.02 -0.04 0.07 -0.02 -0.12 0.54 -0.31 -0.29 0.02 0.17 0.32 0.04 -0.24 -0.18 0.05 0.23 0.08 -0.13 0.15 -0.31 0.16 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 0.01 -0.00 -0.00 -0.03 -0.01 -0.01 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.03 0.00 -0.00 -0.02 -0.01 -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 0.00 0.15 -0.18 -0.14 -0.17 -0.15 -0.08 -0.03 -0.03 0.01 -0.14 0.19 0.03 0.31 -0.05 -0.22 0.29 -0.10 0.24 0.00 0.41 0.17 0.32 -0.02 0.37 0.08 -0.15 -0.22 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 -0.01 0.01 -0.03 -0.00 -0.07 -0.04 -0.00 0.01 -0.01 -0.01 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.02 -0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.31 0.35 0.42 0.40 0.42 0.17 0.00 -0.05 0.11 -0.05 0.02 0.18 -0.00 -0.10 -0.06 0.14 0.07 0.09 0.00 0.20 0.09 0.17 -0.00 0.17 0.05 -0.09 -0.13 -0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.02 0.01 -0.02 0.01 -0.00 0.01 0.13 -0.15 -0.02 0.01 -0.01 0.01 0.01 -0.04 -0.02 -0.11 0.23 0.02 0.16 -0.43 -0.05 0.08 -0.35 -0.04 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.44 0.05 -0.29 0.36 0.04 -0.02 0.03 0.04 -0.04 0.04 -0.01 0.04 -0.07 -0.01 0.02 -0.07 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.09 0.09 0.07 0.10 0.03 0.05 0.00 0.03 -0.01 0.00 -0.01 -0.01 -0.01 0.04 0.02 -0.01 0.00 -0.01 0.03 -0.02 -0.03 -0.02 0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.28 0.06 0.01 -0.02 -0.00 0.01 0.01 0.01 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.37 -0.09 0.00 -0.01 -0.00 0.01 -0.05 0.00 0.00 0.42 0.15 0.00 -0.23 -0.06 -0.00 -0.26 -0.22 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.23 0.24 0.02 0.32 0.02 -0.00 0.02 0.02 -0.00 0.01 0.02 -0.01 -0.02 -0.02 -0.00 -0.04 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.20 -0.44 -0.01 -0.09 0.12 -0.06 -0.01 0.01 -0.03 -0.01 0.02 -0.02 0.03 0.03 -0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.03 -0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 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 0.03 -0.33 -0.08 -0.43 0.01 -0.01 0.00 0.00 -0.00 0.01 0.00 0.01 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.06 -0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.03 0.01 0.02 0.03 -0.04 0.52 0.10 0.58 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 0.02 -0.01 -0.05 -0.04 -0.06 -0.02 -0.01 0.04 -0.02 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.05 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.08 0.03 0.05 -0.17 0.01 -0.08 -0.08 0.04 0.05 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.20 0.29 -0.43 -0.02 -0.00 -0.03 -0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.00 0.04 0.06 -0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.00 0.02 -0.00 -0.00 -0.32 -0.44 0.57 0.04 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 0.01 0.05 0.03 0.03 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.02 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.02 -0.01 -0.01 -0.02 0.01 0.11 0.12 -0.06 0.06 0.05 0.05 0.06 0.04 0.05 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.05 -0.01 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.00 -0.01 -0.01 -0.01 -0.00 0.55 0.32 0.09 -0.23 0.18 -0.39 -0.32 0.06 0.44 0.07 -0.05 0.10 -0.02 0.12 0.02 -0.12 -0.06 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -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 -0.00 -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 0.02 0.01 0.00 -0.02 0.00 0.02 0.01 0.01 -0.00 -0.13 -0.08 -0.02 0.05 -0.04 0.08 0.08 -0.02 -0.10 0.27 -0.21 0.44 -0.09 0.53 0.09 -0.51 -0.27 -0.06 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.07 -0.04 -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 0.03 0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.12 -0.07 -0.02 0.00 0.00 -0.01 0.81 0.44 0.12 -0.17 -0.10 -0.03 -0.05 0.05 -0.10 -0.09 0.02 0.13 -0.04 0.04 -0.07 0.02 -0.08 -0.01 -0.13 -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 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.38 0.44 0.24 -0.21 -0.46 0.24 0.52 0.14 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 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 0.01 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.23 0.10 0.51 0.39 -0.23 -0.36 -0.25 0.48 -0.21 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.04 -0.06 -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 0.55 0.31 0.08 -0.46 0.13 0.59 0.06 0.03 0.01 -0.04 -0.02 -0.01 -0.04 0.03 -0.06 -0.02 0.01 0.02 -0.01 0.01 -0.02 0.01 -0.04 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -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 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.08 -0.02 0.02 0.02 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.02 -0.01 -0.05 0.02 0.07 0.19 0.10 0.03 0.57 0.34 0.10 0.07 -0.08 0.15 0.35 -0.08 -0.50 -0.07 0.06 -0.11 0.02 -0.07 -0.01 -0.18 -0.09 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -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 -0.08 0.03 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 -0.02 0.00 0.02 0.00 0.00 0.00 0.13 0.08 0.00 0.36 -0.30 0.60 -0.30 0.07 0.39 -0.14 0.12 -0.24 -0.01 0.11 0.03 -0.17 -0.09 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 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 0.03 -0.08 0.03 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.06 -0.04 -0.00 -0.11 0.09 -0.19 0.07 -0.02 -0.09 -0.29 0.22 -0.48 -0.12 0.71 0.13 0.10 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 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 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 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 -0.06 -0.04 -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 -0.06 -0.04 -0.01 -0.07 0.02 0.10 0.22 0.12 0.03 0.15 0.10 0.02 0.12 -0.10 0.20 -0.01 0.00 0.01 0.19 -0.17 0.33 -0.07 0.33 0.05 0.63 0.33 0.06 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.08 -0.02 0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -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 0.64 0.37 0.12 0.36 -0.12 -0.49 0.13 0.07 0.02 0.05 0.03 0.01 0.01 -0.01 0.02 0.03 -0.01 -0.04 0.02 -0.01 0.03 -0.01 0.03 0.01 0.06 0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.01 -0.07 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.59 -0.10 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 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 -0.08 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.15 0.15 -0.35 0.30 0.65 0.23 0.49 0.12 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 0.01 -0.09 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.33 0.15 0.72 -0.20 0.11 0.16 0.21 -0.43 0.18 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 0.08 -0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.04 -0.51 0.60 -0.08 0.09 0.16 -0.24 -0.51 -0.15 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.06 -0.07 -0.03 -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 0.07 0.01 0.12 -0.52 0.28 0.48 -0.26 0.52 -0.24 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 16 16 9 9 9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 9 9 9 9 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.97207 31.97207 18.99840 18.99840 18.99840 18.99840 18.99840 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 401.05426 0.99996 0.00405 0.00754 -0.00395 0.9999 -0.01351 -0.0076 0.01348 0.99988 asymmetric 1 0.01102 0.00758 0.00537 0.22960 0.15799 0.11189 769999.3 33.55 37.30 48.74 57.85 67.22 72.99 82.21 93.67 104.86 132.64 134.64 178.84 188.33 197.60 202.16 202.28 240.69 249.86 265.74 302.47 313.48 333.64 337.30 353.09 377.72 386.46 400.46 428.50 469.48 490.84 559.75 583.02 623.74 640.11 656.24 696.78 731.44 762.87 792.63 802.18 811.55 843.57 858.23 953.95 973.61 998.11 1000.21 1024.56 1069.04 1073.88 1123.76 1170.37 1208.06 1276.99 1303.30 1314.59 1352.58 1363.30 1397.07 1408.90 1417.70 1420.91 1429.25 1437.83 1460.05 1501.43 1552.80 1596.44 1625.94 1631.09 1642.40 1707.98 1715.43 1781.38 1798.56 1845.97 1909.22 1939.35 1954.50 1956.27 1957.63 1963.08 1991.62 2004.41 2018.89 2043.92 2058.01 2068.44 2084.65 2085.98 2096.81 2096.93 2121.59 2133.53 2142.43 2153.14 2162.29 2278.12 2298.70 2413.82 2448.36 4333.69 4346.81 4375.83 4394.52 4395.98 4416.96 4424.10 4434.18 4438.45 4443.78 4473.44 4495.00 4533.24 4534.39 4535.68 4537.32 0.293277 0.320380 0.321324 0.232867 -2082.240364 -2082.213261 -2082.212317 -2082.300775 201.042 95.818 186.174 0.000 0.000 0.000 0.889 2.981 43.858 0.889 2.981 35.625 199.264 89.856 106.691 1 0.593 1.985 6.330 2 0.593 1.985 6.119 3 0.594 1.983 5.589 4 0.594 1.981 5.249 5 0.595 1.979 4.951 6 0.595 1.977 4.789 7 0.596 1.975 4.554 8 0.597 1.971 4.296 9 0.599 1.967 4.074 10 0.602 1.955 3.613 11 0.603 1.954 3.584 12 0.610 1.929 3.032 13 0.612 1.922 2.933 14 0.614 1.916 2.841 15 0.615 1.913 2.797 16 0.615 1.913 2.796 17 0.624 1.883 2.466 18 0.627 1.875 2.395 19 0.631 1.861 2.280 20 0.642 1.825 2.042 21 0.646 1.814 1.977 22 0.653 1.792 1.864 23 0.654 1.788 1.845 24 0.660 1.770 1.763 25 0.670 1.741 1.645 26 0.673 1.731 1.605 27 0.679 1.714 1.544 28 0.691 1.678 1.429 29 0.710 1.623 1.278 30 0.721 1.593 1.207 31 0.757 1.494 1.004 32 0.770 1.459 0.944 33 0.794 1.397 0.847 34 0.804 1.372 0.811 35 0.814 1.347 0.778 36 0.840 1.285 0.699 37 0.864 1.231 0.638 38 0.885 1.183 0.587 39 0.906 1.138 0.542 40 0.913 1.123 0.529 41 0.920 1.109 0.516 42 0.943 1.061 0.474 43 0.954 1.039 0.456 0.612161e+28 27.786865 63.981622 0.142346e+13 12.153345 27.984111 0.100000e+01 0.000000 0.000000 0.315688e+09 8.499259 19.570266 0.136227e+08 7.134262 16.427246 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8738 -7.8227 -2.7314 8.7700 -144.1019 -168.7989 -161.8774 2.1083 4.8548 9.3290 14.1575 -10.5395 -3.6180 2.1083 4.8548 9.3290 29.0429 -25.1719 -3.3040 -12.4746 -57.1054 -74.7686 -7.1342 16.1585 -6.5453 -9.5433 -5820.5506 -4482.9236 -1277.9534 40.1813 -81.3153 32.8306 45.7982 -5.4496 42.5555 -1712.9237 -1262.9378 -904.2055 176.9515 96.2716 5.6965 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2082.5336414 5.249E-9 6.776E-6 0.2932772 0.3203801 -2082.2132613 -2082.2123171 -2082.3007746 10.0424392,-7.3585927,-2.6838465,-1.3114651,-5.3515704,-6.4687321 C01 [X(C15H16F5N1O2S2)] -0.7197222 3.2518579 -0.901459 -0.2279274 -0.0468946 0.2998404 -0.0739435 -0.0955112 0.1146457 0.3968256 0.1369726 -0.8090048 -0.2746428 0.1797391 -0.2849471 0.2097257 -0.222734 0.3271173 -0.3998924 0.3589024 -0.5961995 -0.5896554 0.2433036 0.1562066 0.2485373 -0.6656184 -0.2857813 0.2242303 -0.3639191 -0.9476377 -1.0632529 -0.1897371 -0.1623441 -0.2147198 -0.6749672 -0.0427894 -0.1313597 -0.0536251 -0.3947962 -0.4837037 0.1772769 -0.0245027 0.155988 -1.0285296 0.4148753 -0.0011952 0.4184358 -0.6454321 -0.4146287 0.0683884 -0.0323228 0.0283052 -1.3102952 0.110645 -0.0048668 -0.0804806 -0.3169994 -0.8543112 -0.0677943 -0.3051389 -0.018671 -0.5309674 0.0418193 -0.5233756 0.0457352 -0.715491 -0.8330924 -0.2760768 -0.4392476 -0.2560829 -0.6044401 -0.5007124 0.0682317 -0.1478078 -1.7432276 -0.9766234 -0.0420079 0.5868523 0.1224383 -0.5833892 0.258419 0.0511038 0.4631616 -1.6867702 -0.799001 -0.0443626 0.059724 0.0301567 -0.7801791 0.0435255 0.0038771 -0.0017261 -0.2770115 0.1940955 -0.1274827 0.0275822 -0.0343879 0.2051551 0.0477013 -0.0225308 0.2397252 0.2804093 0.0939549 0.1809286 0.012156 0.0793485 -0.1989768 -0.0655208 0.0596722 -0.1559062 -0.0515543 0.2150405 -0.0534521 0.0289387 -0.0368199 0.6360001 0.1693041 -0.037666 0.015544 -0.0197974 -0.3117311 0.1114435 -0.0067442 -0.0112784 -0.3785768 -0.0639533 0.1598319 0.1003003 -0.1200235 -0.3420045 -0.1303027 0.0540399 0.0989171 -0.4364531 -0.017952 -0.1122101 0.1133618 -0.0884417 0.1422471 0.066698 -0.0207384 0.0318691 -0.0122724 0.0128926 0.0046231 -0.0833344 0.0568757 0.0780076 0.0599917 -0.0587046 0.0459447 0.0215431 0.0181517 -0.056151 -0.0011042 -0.0156993 0.056237 0.2068284 -0.0052596 0.0473368 0.4281046 -0.0246317 -0.0369569 0.0420632 0.0039274 0.2164387 -0.0704328 -0.0666638 -0.0140033 0.4436514 -0.0115382 0.0838848 0.0157774 0.0506399 1.17054 0.4804777 -0.0531713 0.5150813 0.5809318 0.2945892 -0.6388418 -0.0926322 2.5500112 1.4116066 -0.3306788 -0.1751152 -0.6171721 0.6978635 -0.6403964 0.4732455 -0.8558264 2.1569718 2.2975581 -0.3359134 0.02694 -0.2190103 2.3723305 -0.0757056 -0.0355542 0.0063859 1.9886178 1.3928632 0.1051603 0.3023334 0.0696895 1.8951057 -0.1702046 0.4975645 0.03791 1.0611849 0.2027621 0.1084967 0.0201392 0.1314553 0.1147698 0.0043197 0.0367494 0.0068245 -0.0044176 0.2728406 -0.0698224 -0.0571557 -0.0589167 0.0355474 0.0212387 -0.0512044 0.0135268 0.0180845 -0.1164632 -0.0766861 0.0661303 -0.0654676 0.0135054 0.0024114 0.0103794 -0.0109662 0.0828415 0.0617352 0.0277267 -0.1018593 0.0442818 0.0161362 -0.0138785 -0.0845506 0.0196529 -0.0375176 -0.1670614 -0.0607797 0.0103862 -0.0806673 -0.0246468 0.0175151 0.0159042 -0.0084023 0.0074305 -0.1579762 -0.1349299 0.0480768 -0.0467284 0.0022569 0.0115673 0.0412514 0.0343133 0.0822274 0.0564325 0.0585542 0.0875088 0.0420342 -0.0576174 -0.0854936 0.0908256 -0.1212253 -0.1078518 -0.0174691 0.0619969 -0.1336036 0.0311864 0.019503 0.0393145 -0.1448758 0.0933368 -0.0917111 0.0384847 0.0498521 0.0926677 0.0464595 0.0441642 -0.1167871 0.0524782 -0.1128342 -0.1525091 0.0648203 0.0112798 -0.0299817 0.026161 -0.2046925 0.0511251 -0.0325468 0.0445402 0.0703577 -0.1380399 -0.0784052 -0.0107328 -0.0997397 0.0557842 0.0257988 0.0394053 0.0394051 0.0473909 -0.0436098 -0.0544749 0.0536292 -0.0681391 0.0090104 0.0068895 -0.0439018 -0.061061 0.0321393 0.0182123 -0.0655586 0.0629243 -0.078473 0.0972831 0.0270727 0.0258744 0.0048831 0.0031655 -0.0456506 -0.0329978 -0.0246109 -0.0433049 0.0157701 0.0700309 -0.0903172 0.0277683 0.0727708 -0.0256867 -0.0223264 0.0466721 -0.0392697 -0.0308014 -0.040383 -0.0160333 -0.0843888 0.0962447 -0.0458238 0.0403561 -0.0253402 0.0215896 0.054173 -0.0672738 0.0451749 -0.0976506 0.0226181 -0.0043175 0.0682915 -0.0407513 0.0641698 0.0914767 0.058299 -0.0049376 0.0463076 0.0270905 -0.0512043 0.0043265 0.0161879 -0.0138803 -0.0093976 0.0337326 0.0878346 0.0080567 0.111094 358.5701594|-0.3636489|312.0087825|-9.1353394|-11.3700113|268.0170805 0.000009090 -0.000000746 -0.000005296 0.000002456 0.000000748 -0.000006077 0.000004945 -0.000001799 0.000001996 0.000002481 0.000001814 0.000007600 -0.000002479 0.000005259 0.000000511 0.000000211 0.000010318 -0.000009801 -0.000001210 0.000000717 -0.000013087 -0.000001168 -0.000001089 0.000006769 -0.000007905 -0.000002680 0.000007861 -0.000001774 0.000001792 -0.000004429 -0.000005070 0.000002430 -0.000000724 0.000000139 0.000001045 0.000007251 0.000000691 -0.000007480 0.000001386 -0.000008983 -0.000001638 0.000001478 0.000005425 0.000005675 -0.000002602 -0.000001029 -0.000003915 -0.000000991 -0.000008001 -0.000002296 -0.000001535 -0.000017145 0.000006485 0.000002611 0.000016075 -0.000004703 0.000001477 0.000009643 0.000007429 0.000022390 -0.000002932 0.000003628 -0.000026487 0.000005121 -0.000011329 0.000014496 -0.000001982 -0.000017001 -0.000003364 -0.000002881 -0.000002440 0.000010861 0.000005983 -0.000001965 -0.000012950 0.000002940 0.000000392 0.000003567 0.000002333 0.000000414 -0.000003879 -0.000002316 0.000001802 -0.000002693 -0.000000582 0.000000872 0.000001107 -0.000003873 -0.000000713 0.000001061 -0.000002167 -0.000000707 -0.000002831 -0.000008654 -0.000001230 0.000002736 -0.000004913 -0.000001967 0.000000147 -0.000003038 0.000001112 0.000004604 -0.000000287 0.000004523 -0.000006513 0.000008332 0.000002301 0.000012034 0.000005488 0.000000133 0.000014762 0.000003696 0.000002563 0.000012354 0.000000259 0.000000917 -0.000009812 0.000002801 0.000001926 -0.000013380 0.000000281 -0.000000594 -0.000012608 385.2880159999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;6;7;10;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0F0F0F0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9021,1.0176,-1.7829;-3.2656,1.2584,-1.2592;2.5967,-2.6993,-1.157;3.4942,-1.4951,.4147;2.3199,-3.2417,.9277;-2.03,-3.7022,.3275;-3.2309,-2.1626,-.6938;2.9218,1.3599,.8452;-3.3627,.3709,1.226;.0184,-2.1002,.228;-.7237,2.8375,1.3701;-.2048,2.2124,.0494;-.1395,.7022,.0612;1.1012,.0312,.0298;-1.2923,-.0952,.1497;-.8068,4.3578,1.2032;.1511,2.4574,2.5684;1.1166,-1.3594,.1239;-1.1552,-1.4895,.2362;2.3668,.8487,-.1019;-2.6856,.4869,.2234;2.3901,-2.1966,.0847;-2.3795,-2.3857,.374;4.3874,2.0463,-1.53;-4.9306,1.7574,-.7065;.783,2.6268,-.1568;-.8485,2.5361,-.7703;-1.7359,2.4647,1.5555;.184,4.7837,1.01;-1.2004,4.8251,2.1108;-1.4616,4.6333,.3705;-.2461,2.9027,3.4853;.194,1.3746,2.7168;1.1759,2.8165,2.4332;-2.9414,-2.209,1.2911;4.8116,2.2201,-2.5196;5.1044,1.515,-.9049;4.11,2.995,-1.0714;-4.8531,2.434,.1442;-5.3901,2.2719,-1.5512;-5.5158,.8772,-.4422; Gaussian 16 25-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H16F5NO2S2)] 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 0 0 385.2880159999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;6;7;10;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0F0F0F0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9021,1.0176,-1.7829;-3.2656,1.2584,-1.2592;2.5967,-2.6993,-1.157;3.4942,-1.4951,.4147;2.3199,-3.2417,.9277;-2.03,-3.7022,.3275;-3.2309,-2.1626,-.6938;2.9218,1.3599,.8452;-3.3627,.3709,1.226;.0184,-2.1002,.228;-.7237,2.8375,1.3701;-.2048,2.2124,.0494;-.1395,.7022,.0612;1.1012,.0312,.0298;-1.2923,-.0952,.1497;-.8068,4.3578,1.2032;.1511,2.4574,2.5684;1.1166,-1.3594,.1239;-1.1552,-1.4895,.2362;2.3668,.8487,-.1019;-2.6856,.4869,.2234;2.3901,-2.1966,.0847;-2.3795,-2.3857,.374;4.3874,2.0463,-1.53;-4.9306,1.7574,-.7065;.783,2.6268,-.1568;-.8485,2.5361,-.7703;-1.7359,2.4647,1.5555;.184,4.7837,1.01;-1.2004,4.8251,2.1108;-1.4616,4.6333,.3705;-.2461,2.9027,3.4853;.194,1.3746,2.7168;1.1759,2.8165,2.4332;-2.9414,-2.209,1.2911;4.8116,2.2201,-2.5196;5.1044,1.515,-.9049;4.11,2.995,-1.0714;-4.8531,2.434,.1442;-5.3901,2.2719,-1.5512;-5.5158,.8772,-.4422; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/dithiopyr/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 dithiopyr CONF33 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 40 41 32 32 19 19 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 687 A 662 A 662 1056 687 103 103 2804.1442189619 41 41 41 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 -0.0523279206 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.194559 0.000000 3.781637 7.073941 0.000000 3.390338 7.488637 2.173957 0.000000 5.082185 7.498795 2.171869 2.166269 0.000000 7.145335 5.352790 4.961393 5.949419 4.415174 0.000000 6.993834 3.467596 5.870578 6.848524 5.882669 2.203599 0.000000 2.650420 6.536295 4.537838 2.943502 4.641535 7.100220 7.254854 0.000000 6.979929 2.640683 7.114725 7.152487 6.740335 4.378770 3.181424 6.373271 0.000000 4.699018 4.927159 2.987482 3.533077 2.662642 2.602296 3.378119 4.558870 4.305110 0.000000 5.138066 3.983443 6.933057 6.121698 6.812892 6.749854 5.962078 3.968448 3.615120 5.122064 0.000000 3.799679 3.462874 5.781775 5.249955 6.073953 6.196098 5.371309 3.336996 3.840338 4.322102 1.550517 0.000000 3.570915 3.438831 4.532253 4.261141 4.728016 4.800417 4.281871 3.227803 3.443212 2.811848 2.571699 1.511645 0.000000 2.739009 4.715599 3.331816 2.864344 3.606046 4.881761 4.909599 2.396818 4.633888 2.398949 3.605767 2.542355 1.410878 0.000000 4.750405 2.776898 4.859354 4.994116 4.853255 3.685963 2.957007 4.512203 2.379530 2.396696 3.226935 2.553026 1.404549 2.399875 0.000000 5.816306 4.659962 8.182718 7.305956 8.222165 8.199152 7.210423 4.797699 4.735860 6.583105 1.531685 2.509209 3.887457 4.871979 4.601568 0.000000 5.345539 5.268934 6.815541 5.606927 6.314716 6.907939 6.589724 3.442500 4.301456 5.125117 1.531506 2.555697 3.074228 3.637760 3.801215 2.528301 0.000000 3.531908 5.288704 2.372042 2.399159 2.374210 3.928239 4.496118 3.342727 4.926791 1.328822 4.749094 3.809194 2.415022 1.393954 2.720677 6.127888 4.634246 0.000000 5.179163 3.773719 4.181060 4.652858 3.952836 2.381132 2.372063 5.011171 3.051856 1.322994 4.493800 3.826517 2.421954 2.728835 1.403671 5.936888 4.766916 2.278312 0.000000 1.772221 5.764713 3.708669 2.651660 4.218236 6.342470 6.383829 1.210965 5.900824 3.784201 3.959021 2.914792 2.515912 1.512408 3.787317 4.908090 3.824699 2.547515 4.240993 0.000000 5.960643 1.769115 6.321386 6.492727 6.281211 4.241350 2.856262 5.708956 1.215357 3.742260 3.269451 3.026959 2.560368 3.819059 1.511785 4.412923 4.174796 4.227989 2.499650 5.075850 0.000000 3.752576 6.762408 1.355485 1.349153 1.344529 4.675712 5.674752 3.675600 6.402272 2.377971 6.057211 5.116067 3.847411 2.574396 4.240303 7.377735 5.730776 1.524470 3.618259 3.051098 5.743067 0.000000 6.643040 4.090500 5.215812 5.941004 4.808723 1.362912 1.383813 6.508113 3.048178 2.419207 5.569132 5.096824 3.827647 4.251526 2.545330 6.973899 5.888553 3.652217 1.523534 5.763292 2.892752 4.782057 0.000000 1.824332 7.698188 5.085910 4.137804 6.186907 8.813497 8.743703 2.874153 8.394423 6.274745 5.929574 4.859008 4.983059 4.158403 6.298111 6.308172 5.908637 5.003222 6.807419 2.748854 7.452067 4.959742 8.310128 0.000000 7.940856 1.823955 8.759343 9.100255 8.957253 6.268237 4.272685 8.014148 2.848705 6.344083 4.814209 4.807513 4.965667 6.317051 4.171636 5.235884 6.085898 6.853754 5.068031 7.378660 2.742091 8.357817 4.984108 9.358769 0.000000 3.118320 4.413555 5.714646 4.966630 6.162580 6.942907 6.272061 2.680176 4.918199 4.803901 2.155500 1.090884 2.145351 2.621635 3.436618 2.715438 2.802607 4.010016 4.566714 2.381845 4.093356 5.089816 5.950516 3.900481 5.805520 0.000000 4.171100 2.777415 6.279243 6.042749 6.804824 6.443453 5.268773 4.267165 3.872300 4.821199 2.165099 1.091404 2.134791 3.273557 2.822638 2.686049 3.485969 4.453877 4.160841 3.692266 2.926082 5.798144 5.279955 5.313323 4.156223 1.745443 0.000000 5.894900 3.423147 7.266098 6.658517 7.028989 6.294880 5.357867 4.839339 2.671962 5.067358 1.094428 2.162454 2.808507 4.037155 2.954016 2.137958 2.141605 4.981019 4.208736 4.710753 2.566812 6.396459 5.033571 6.869477 3.977845 3.050136 2.490373 0.000000 5.419497 5.429222 8.155465 7.122842 8.305120 8.796443 7.925605 4.386874 5.665566 6.930111 2.177472 2.772176 4.202703 4.938351 5.169411 1.095673 2.800171 6.276348 6.460986 4.635213 5.226474 7.378819 7.640407 5.622522 6.185773 2.524326 3.047420 3.059595 0.000000 6.818182 5.323839 9.039507 8.053624 8.880588 8.751179 7.798509 5.531852 5.029777 7.279403 2.174043 3.473658 4.724828 5.710387 5.297496 1.094037 2.764322 6.896706 6.587094 5.782130 4.958681 8.142506 7.510148 7.224942 5.591269 3.729390 3.696445 2.483233 1.769189 0.000000 6.062348 4.159355 8.518823 7.881620 8.753623 8.354972 7.102637 5.491340 4.744907 6.895706 2.183728 2.746514 4.158951 5.278548 4.736667 1.094578 3.487921 6.528487 6.131900 5.404054 4.325827 7.846329 7.078763 6.671967 4.632981 3.056572 2.464837 2.486397 1.771898 1.770186 0.000000 6.420207 5.859297 7.811260 6.539113 7.133009 7.535192 7.213299 4.402981 4.607392 5.975714 2.169426 3.504756 4.071591 4.690529 4.605252 2.763910 1.094001 5.596632 5.538476 4.890313 4.735787 6.672101 6.496086 6.881588 6.389606 3.794766 4.313619 2.476941 3.138487 2.548568 3.764837 0.000000 5.263848 5.271713 6.113551 4.942254 5.387944 6.035601 5.989493 3.308120 3.985026 4.277696 2.189927 2.824110 2.759554 3.138004 3.310480 3.491673 1.093824 3.879294 4.021999 3.597606 3.911186 4.950111 5.123606 6.005863 6.174723 3.189412 3.820428 2.502285 3.812482 3.770611 4.343410 1.766263 0.000000 4.898072 5.982331 6.732909 5.295155 6.346373 7.563370 7.347744 2.773341 5.295033 5.511460 2.176958 2.820160 3.438949 3.679552 4.447939 2.796332 1.094278 4.772262 5.366740 3.423074 5.022112 5.667496 6.629002 5.158849 6.947560 2.626467 3.799877 3.061446 2.622818 3.128108 3.809447 1.771032 1.767345 0.000000 7.348909 4.316513 6.074839 6.534095 5.373957 1.997238 2.006508 6.878403 2.614866 3.146728 5.512768 5.345983 4.223544 4.790807 2.913808 6.905505 5.741932 4.307127 2.195677 6.282267 2.910851 5.466209 1.089986 8.931756 4.866229 6.273152 5.580834 4.833890 7.664459 7.292526 7.060728 6.181279 4.970401 6.596291 0.000000 2.373854 8.231391 5.564490 4.914169 6.922751 9.486187 9.339425 3.953945 9.179850 7.013596 6.793494 5.636019 5.786063 5.005822 7.052975 7.070820 6.903990 5.784006 7.547097 3.701778 8.169296 5.670484 9.016608 1.090667 9.920368 4.688070 5.932744 7.716015 6.359625 8.023154 7.316445 7.880762 7.032578 6.172908 9.708132 0.000000 2.422569 8.381485 4.910459 3.659875 5.808425 8.923975 9.113038 2.801903 8.805810 6.342012 6.394680 5.439198 5.393757 4.370453 6.680066 6.889738 6.122693 5.022270 7.036447 2.929678 7.938199 4.703514 8.535807 1.089670 10.039963 4.524399 6.041401 7.331130 6.209784 7.733143 7.379953 7.058896 6.103105 5.316942 9.133721 1.786195 0.000000 2.423944 7.579644 5.892638 4.769633 6.789548 9.192901 8.979602 2.785494 8.246576 6.662714 5.417644 4.526163 4.959642 4.364594 6.342387 5.586255 5.404651 5.417627 7.038678 2.930086 7.358540 5.590020 8.553090 1.089661 9.132253 3.469985 4.988803 6.430902 4.790064 6.455660 5.983820 6.304617 5.684284 4.574186 9.076628 1.786098 1.790885 0.000000 8.115551 2.423104 9.140172 9.229779 9.180364 6.756946 4.945905 7.879986 2.765455 6.655591 4.326361 4.654564 5.022332 6.421836 4.367577 4.603803 5.560478 7.073048 5.392240 7.396037 2.914690 8.597040 5.422239 9.398890 1.089617 5.647468 4.108942 3.421971 5.625230 4.788272 4.048510 5.710250 5.763158 6.460233 5.150460 10.027406 10.054727 9.062544 0.000000 8.389675 2.371865 9.415765 9.848169 9.797386 7.107019 5.006157 8.698402 3.928940 7.178600 5.534332 5.427076 5.712486 7.046789 5.028693 5.739710 6.907218 7.637408 5.939426 8.018485 3.694533 9.120004 5.870527 9.780072 1.090559 6.338611 4.615803 4.800224 6.628677 6.122328 4.970136 7.226655 7.085409 7.699614 5.844083 10.247736 10.541629 9.539659 1.785749 0.000000 8.525164 2.424123 8.894672 9.356469 8.957719 5.806419 3.811076 8.548938 2.770361 6.319925 5.485565 5.498369 5.402700 6.687590 4.374230 6.082500 6.608665 7.022295 5.007633 7.890084 2.933504 8.498767 4.598818 10.031127 1.089582 6.543595 4.964255 4.560614 7.061003 6.381775 5.586205 6.877339 6.544382 7.537101 4.376842 10.619620 10.649470 9.876147 1.790707 1.786317 0.000000 C15H16F5NO2S2 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 0 0 385.2880159999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;6;7;10;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0F0F0F0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8625,-1.3019,-1.6603;3.2946,-.6449,-1.4839;-3.0652,2.3963,-.8969;-3.6816,1.0208,.6696;-2.7458,2.9038,1.1905;1.4465,4.0225,.374;2.7956,2.7125,-.7748;-2.6743,-1.7309,.9484;3.4103,.1637,1.0273;-.3487,2.1394,.3193;1.1725,-2.6695,1.2116;.4896,-2.0844,-.0515;.2057,-.6018,.027;-1.1192,-.121,.0914;1.2332,.3541,.0858;1.4662,-4.1544,.977;.3252,-2.4633,2.4706;-1.3315,1.2482,.2443;.8997,1.709,.2379;-2.2577,-1.1118,-.0053;2.6984,-.0176,.0591;-2.7133,1.8886,.3096;1.9864,2.7714,.3462;-4.1641,-2.5469,-1.3701;5.0447,-.9103,-1.044;-.4378,-2.6333,-.2208;1.1233,-2.2818,-.9179;2.1288,-2.1575,1.357;.5382,-4.7155,.8203;1.9774,-4.5884,1.8414;2.103,-4.3021,.099;.8374,-2.8753,3.3451;.1338,-1.4043,2.6663;-.6426,-2.9653,2.3766;2.622,2.6493,1.2232;-4.6172,-2.7484,-2.3415;-4.9121,-2.1486,-.6851;-3.7244,-3.4589,-.9674;5.1178,-1.6189,-.2195;5.5227,-1.3226,-1.9333;5.5101,.0375,-.7754; 0.2296012 0.1579919 0.1118930 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= 662 RedAO= T EigKep= 1.08D-06 NBF= 662 NBsUse= 657 1.00D-06 EigRej= 9.32D-07 NBFU= 657 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= 682 682 682 682 682 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2082.53364138857 -2082.53364138886 -0.000000000294 -2082.53364139 2 2.076766830305e+03 -1.052438119286e+04 3.560986277539e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323663974 LenY= 11323191318 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. PT649.600S 2023-02-25T11:20:51.000 -88.87899 -88.87894 -24.73253 -24.72836 -24.72739 -24.70391 -24.70254 -19.14764 -19.14688 -14.35430 -10.44970 -10.35291 -10.31229 -10.31191 -10.26821 -10.26158 -10.24335 -10.23802 -10.23538 -10.20220 -10.20182 -10.18459 -10.18077 -10.15474 -10.15177 -7.96563 -7.96561 -5.92906 -5.92902 -5.92486 -5.92481 -5.92074 -5.92070 -1.33744 -1.27126 -1.25037 -1.24587 -1.21392 -1.08488 -1.08441 -1.00184 -0.87585 -0.85164 -0.81563 -0.81478 -0.80471 -0.75884 -0.75038 -0.71930 -0.69709 -0.69085 -0.68250 -0.66742 -0.64510 -0.61755 -0.61530 -0.60097 -0.59630 -0.58063 -0.56718 -0.56315 -0.55444 -0.54170 -0.52727 -0.50448 -0.49476 -0.49077 -0.48706 -0.48485 -0.47555 -0.46792 -0.46135 -0.46104 -0.45548 -0.44981 -0.44437 -0.44372 -0.44135 -0.43491 -0.43200 -0.42807 -0.42447 -0.41997 -0.41627 -0.41235 -0.41168 -0.40540 -0.39389 -0.38360 -0.37539 -0.37068 -0.36608 -0.36055 -0.34987 -0.33648 -0.32753 -0.31829 -0.30792 -0.30634 -0.28816 -0.28551 -0.27453 -0.27203 -0.08683 -0.07159 -0.05325 -0.04708 -0.00802 -0.00357 0.00259 0.01732 0.01903 0.02473 0.02935 0.03272 0.03429 0.03631 0.04071 0.04368 0.04860 0.05373 0.05634 0.05819 0.05929 0.06073 0.06643 0.06881 0.07094 0.08014 0.08488 0.08701 0.08780 0.08951 0.09146 0.09501 0.09933 0.10130 0.10346 0.10928 0.11148 0.11455 0.11645 0.11859 0.12067 0.12542 0.12761 0.12841 0.13097 0.13834 0.14113 0.14366 0.14634 0.14888 0.15246 0.15489 0.15665 0.16141 0.16425 0.16781 0.17176 0.17371 0.17782 0.18073 0.18332 0.18448 0.18952 0.19485 0.19810 0.19876 0.20060 0.20447 0.20890 0.21084 0.21225 0.21369 0.21951 0.22043 0.22517 0.22754 0.23262 0.23522 0.23773 0.24153 0.24584 0.24865 0.25408 0.25636 0.25879 0.26048 0.26356 0.26427 0.26842 0.26971 0.27541 0.27858 0.28273 0.28505 0.28835 0.29184 0.29323 0.29867 0.30210 0.30509 0.31177 0.31672 0.31713 0.32065 0.32316 0.32760 0.33348 0.33452 0.34087 0.34163 0.34688 0.34868 0.34925 0.35411 0.35829 0.36169 0.36410 0.36764 0.37045 0.37282 0.37665 0.38044 0.38439 0.39217 0.39383 0.39734 0.40079 0.40369 0.40830 0.41297 0.41721 0.42565 0.42846 0.43163 0.43551 0.44056 0.44402 0.44542 0.44886 0.45669 0.46594 0.47053 0.47668 0.48191 0.48845 0.49200 0.49647 0.50302 0.51223 0.51967 0.52437 0.53768 0.54396 0.54649 0.55665 0.55872 0.56132 0.56598 0.57306 0.57868 0.58562 0.59276 0.59765 0.60347 0.60771 0.62549 0.62660 0.63531 0.63961 0.64045 0.64636 0.65443 0.65633 0.66383 0.66409 0.67567 0.67731 0.68201 0.68878 0.69195 0.69706 0.70381 0.70691 0.71049 0.71731 0.72137 0.72668 0.72958 0.73597 0.74192 0.74549 0.74599 0.75137 0.75954 0.76416 0.76588 0.78137 0.78852 0.79424 0.79677 0.80272 0.81614 0.83147 0.83661 0.84305 0.84599 0.85697 0.86934 0.87943 0.89306 0.90219 0.90307 0.91026 0.91480 0.92766 0.93140 0.93412 0.94297 0.94368 0.96510 0.97549 0.98259 0.98996 0.99662 1.00646 1.02618 1.03481 1.05477 1.05963 1.07108 1.07912 1.08216 1.09029 1.10289 1.10683 1.11278 1.11891 1.12786 1.13645 1.14350 1.14995 1.15127 1.16693 1.17905 1.18681 1.20726 1.21954 1.22605 1.23759 1.24071 1.25059 1.26461 1.28393 1.28540 1.29972 1.32505 1.32671 1.34216 1.35498 1.38563 1.39045 1.40192 1.40959 1.41425 1.41938 1.42852 1.43636 1.44260 1.44975 1.45077 1.45313 1.45623 1.46175 1.47192 1.47462 1.48012 1.48334 1.49086 1.49640 1.50279 1.50420 1.51430 1.51872 1.52666 1.53081 1.53762 1.54847 1.55121 1.55594 1.55703 1.56288 1.57245 1.57479 1.58043 1.58222 1.59583 1.60291 1.60819 1.61242 1.61724 1.62633 1.63565 1.64348 1.64963 1.66444 1.67249 1.67877 1.68131 1.68894 1.69552 1.70439 1.71268 1.71750 1.72073 1.73805 1.73891 1.74340 1.75807 1.77068 1.77644 1.79154 1.80499 1.80524 1.81335 1.82752 1.83451 1.84467 1.84770 1.85427 1.86032 1.87102 1.88901 1.88997 1.90375 1.91318 1.91847 1.93316 1.93889 1.95116 1.96565 1.97074 1.97701 1.98607 2.00343 2.01879 2.02320 2.03853 2.04194 2.05607 2.05883 2.06121 2.07985 2.08779 2.09647 2.11974 2.13382 2.14768 2.16047 2.17766 2.18449 2.18934 2.19451 2.20292 2.20663 2.22066 2.24215 2.24571 2.25278 2.26056 2.27823 2.33082 2.35673 2.37007 2.39326 2.40430 2.42457 2.43626 2.46302 2.46786 2.47597 2.48593 2.50578 2.50693 2.51468 2.51527 2.53499 2.54187 2.54672 2.54968 2.55744 2.55853 2.56288 2.56710 2.58100 2.59822 2.61633 2.62103 2.62515 2.63642 2.64928 2.66649 2.69790 2.72483 2.73683 2.75928 2.77265 2.77967 2.78773 2.81590 2.82764 2.83189 2.84934 2.85917 2.86212 2.87924 2.89684 2.90162 2.90764 2.93517 2.93824 2.95270 2.95914 2.96372 2.97891 2.99620 3.00942 3.02205 3.04399 3.04640 3.07308 3.08120 3.09133 3.11904 3.13460 3.15422 3.15929 3.19441 3.20481 3.21890 3.23226 3.24658 3.26438 3.29004 3.32937 3.34179 3.40008 3.47136 3.47963 3.49375 3.52206 3.58523 3.60194 3.68322 3.70411 3.71996 3.73394 3.73459 3.73909 3.73933 3.74696 3.74980 3.76088 3.77175 3.77671 3.78093 3.78471 3.79657 3.79930 3.80621 3.82838 3.84482 3.84693 3.86709 3.87294 3.88601 3.89963 3.90905 3.92235 3.94502 3.97310 4.04207 4.05473 4.08832 4.11684 4.13089 4.14337 4.17406 4.18976 4.25798 4.27602 4.30793 4.33648 4.41742 4.47563 4.68629 4.77971 4.91614 4.92038 4.93446 5.11070 5.13116 5.21686 5.22018 5.26606 5.67918 5.69477 6.32486 6.33414 6.36013 6.36819 6.38167 6.39128 6.41105 6.41865 6.43375 6.44086 6.46867 6.57361 6.73250 6.74383 6.75813 8.03048 8.04014 17.34349 17.34534 17.46161 17.46503 17.50365 17.51857 23.50409 23.60494 23.68553 23.79440 23.79552 23.84005 23.86410 23.91028 23.91486 23.91709 23.97592 23.99120 24.00101 24.02425 24.06326 35.68706 49.95412 49.96291 66.74846 66.76069 66.77559 66.81146 66.82066 189.22378 189.23504 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 40 41 S S F F F F F O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.021349 0.048407 -0.066972 -0.067144 -0.089637 -0.156576 -0.095767 -0.242372 -0.215905 0.118929 0.126534 -0.376669 0.665899 1.368009 0.621170 -0.701208 -0.664305 -1.306163 -0.524990 -0.855894 -0.476536 0.926595 0.190360 -0.631552 -0.631481 0.178133 0.179799 0.169216 0.149667 0.154812 0.148097 0.158314 0.155272 0.163475 0.254733 0.209291 0.223746 0.220724 0.222709 0.207879 0.220054 -0.00000 2.8738 -7.8227 -2.7314 8.7700 -144.1019 -168.7989 -161.8774 2.1083 4.8548 9.3290 14.1575 -10.5395 -3.6180 2.1083 4.8548 9.3290 29.0429 -25.1719 -3.3040 -12.4746 -57.1054 -74.7686 -7.1342 16.1585 -6.5453 -9.5433 -5820.5506 -4482.9235 -1277.9534 40.1813 -81.3153 32.8306 45.7982 -5.4496 42.5555 -1712.9237 -1262.9378 -904.2055 176.9515 96.2716 5.6965 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-02-25T00:00:00.000 0 Wavefunction dithiopyr CONF33 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2082.5336414 RMSD=4.644e-09 Dipole=-0.7197214,3.2518574,-0.9014593 Quadrupole=10.0424377,-7.3585893,-2.6838484,-1.3114661,-5.3515664,-6.4687323 PG=C01 [X(C15H16F5N1O2S2)] 0 2.9020594684 1.0176464694 -1.7829389006 0 -3.2656219953 1.2584249294 -1.2592095694 0 2.5966759971 -2.6993092445 -1.1570320666 0 3.4942310919 -1.495121054 0.4147237982 0 2.3199086068 -3.2416929896 0.9277308861 0 -2.0299646155 -3.7022096708 0.3274911831 0 -3.2309361304 -2.1625927551 -0.693828487 0 2.9218048646 1.3599109794 0.8452148322 0 -3.3627354977 0.3708859817 1.2259562498 0 0.0183634827 -2.1002082482 0.228042554 0 -0.723731071 2.837457378 1.3700996699 0 -0.2047744514 2.2124335338 0.0494441634 0 -0.1394919293 0.702244375 0.0612198812 0 1.1012155303 0.0312475361 0.0298348743 0 -1.2923274929 -0.0951888797 0.1496912626 0 -0.8068199847 4.3577578411 1.2032435059 0 0.1510629903 2.4574361915 2.5683611438 0 1.1166308376 -1.3594430356 0.1239081512 0 -1.1551963154 -1.4894666814 0.2361659967 0 2.3668498591 0.8486732572 -0.1019369414 0 -2.6856262213 0.4868611013 0.2233765511 0 2.3900528565 -2.1966217918 0.0847213978 0 -2.3795014293 -2.3857026826 0.3739814557 0 4.3873509464 2.0463027659 -1.5300319461 0 -4.9306354332 1.7574451779 -0.7064685872 0 0.7830455245 2.626801893 -0.1568025608 0 -0.8485113845 2.5361484343 -0.7702967697 0 -1.7358850387 2.4647165146 1.5555195022 0 0.1840166992 4.7836560037 1.0099737931 0 -1.2003644263 4.8250835518 2.1107931604 0 -1.4616210776 4.6332976486 0.3705281357 0 -0.2461422346 2.9027407297 3.485296074 0 0.1940259628 1.374577317 2.7167557495 0 1.175889042 2.8164656187 2.4331841133 0 -2.9413511034 -2.2089802868 1.2911306164 0 4.8116465145 2.2201184978 -2.5196359413 0 5.1044383528 1.5149691199 -0.904850613 0 4.1100060754 2.9950465106 -1.0714187121 0 -4.8530987144 2.433963238 0.1441650783 0 -5.3900962118 2.2718803927 -1.551200217 0 -5.5158425367 0.8771738636 -0.4421873937 Gaussian 16 25-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H16F5NO2S2)] 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 0 0 385.2880159999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;6;7;10;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0F0F0F0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9021,1.0176,-1.7829;-3.2656,1.2584,-1.2592;2.5967,-2.6993,-1.157;3.4942,-1.4951,.4147;2.3199,-3.2417,.9277;-2.03,-3.7022,.3275;-3.2309,-2.1626,-.6938;2.9218,1.3599,.8452;-3.3627,.3709,1.226;.0184,-2.1002,.228;-.7237,2.8375,1.3701;-.2048,2.2124,.0494;-.1395,.7022,.0612;1.1012,.0312,.0298;-1.2923,-.0952,.1497;-.8068,4.3578,1.2032;.1511,2.4574,2.5684;1.1166,-1.3594,.1239;-1.1552,-1.4895,.2362;2.3668,.8487,-.1019;-2.6856,.4869,.2234;2.3901,-2.1966,.0847;-2.3795,-2.3857,.374;4.3874,2.0463,-1.53;-4.9306,1.7574,-.7065;.783,2.6268,-.1568;-.8485,2.5361,-.7703;-1.7359,2.4647,1.5555;.184,4.7837,1.01;-1.2004,4.8251,2.1108;-1.4616,4.6333,.3705;-.2461,2.9027,3.4853;.194,1.3746,2.7168;1.1759,2.8165,2.4332;-2.9414,-2.209,1.2911;4.8116,2.2201,-2.5196;5.1044,1.515,-.9049;4.11,2.995,-1.0714;-4.8531,2.434,.1442;-5.3901,2.2719,-1.5512;-5.5158,.8772,-.4422; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/dithiopyr/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 dithiopyr CONF33 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 40 41 32 32 19 19 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 687 A 662 A 662 1056 687 103 103 2804.1442189619 41 41 41 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 -0.0523279206 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.194559 0.000000 3.781637 7.073941 0.000000 3.390338 7.488637 2.173957 0.000000 5.082185 7.498795 2.171869 2.166269 0.000000 7.145335 5.352790 4.961393 5.949419 4.415174 0.000000 6.993834 3.467596 5.870578 6.848524 5.882669 2.203599 0.000000 2.650420 6.536295 4.537838 2.943502 4.641535 7.100220 7.254854 0.000000 6.979929 2.640683 7.114725 7.152487 6.740335 4.378770 3.181424 6.373271 0.000000 4.699018 4.927159 2.987482 3.533077 2.662642 2.602296 3.378119 4.558870 4.305110 0.000000 5.138066 3.983443 6.933057 6.121698 6.812892 6.749854 5.962078 3.968448 3.615120 5.122064 0.000000 3.799679 3.462874 5.781775 5.249955 6.073953 6.196098 5.371309 3.336996 3.840338 4.322102 1.550517 0.000000 3.570915 3.438831 4.532253 4.261141 4.728016 4.800417 4.281871 3.227803 3.443212 2.811848 2.571699 1.511645 0.000000 2.739009 4.715599 3.331816 2.864344 3.606046 4.881761 4.909599 2.396818 4.633888 2.398949 3.605767 2.542355 1.410878 0.000000 4.750405 2.776898 4.859354 4.994116 4.853255 3.685963 2.957007 4.512203 2.379530 2.396696 3.226935 2.553026 1.404549 2.399875 0.000000 5.816306 4.659962 8.182718 7.305956 8.222165 8.199152 7.210423 4.797699 4.735860 6.583105 1.531685 2.509209 3.887457 4.871979 4.601568 0.000000 5.345539 5.268934 6.815541 5.606927 6.314716 6.907939 6.589724 3.442500 4.301456 5.125117 1.531506 2.555697 3.074228 3.637760 3.801215 2.528301 0.000000 3.531908 5.288704 2.372042 2.399159 2.374210 3.928239 4.496118 3.342727 4.926791 1.328822 4.749094 3.809194 2.415022 1.393954 2.720677 6.127888 4.634246 0.000000 5.179163 3.773719 4.181060 4.652858 3.952836 2.381132 2.372063 5.011171 3.051856 1.322994 4.493800 3.826517 2.421954 2.728835 1.403671 5.936888 4.766916 2.278312 0.000000 1.772221 5.764713 3.708669 2.651660 4.218236 6.342470 6.383829 1.210965 5.900824 3.784201 3.959021 2.914792 2.515912 1.512408 3.787317 4.908090 3.824699 2.547515 4.240993 0.000000 5.960643 1.769115 6.321386 6.492727 6.281211 4.241350 2.856262 5.708956 1.215357 3.742260 3.269451 3.026959 2.560368 3.819059 1.511785 4.412923 4.174796 4.227989 2.499650 5.075850 0.000000 3.752576 6.762408 1.355485 1.349153 1.344529 4.675712 5.674752 3.675600 6.402272 2.377971 6.057211 5.116067 3.847411 2.574396 4.240303 7.377735 5.730776 1.524470 3.618259 3.051098 5.743067 0.000000 6.643040 4.090500 5.215812 5.941004 4.808723 1.362912 1.383813 6.508113 3.048178 2.419207 5.569132 5.096824 3.827647 4.251526 2.545330 6.973899 5.888553 3.652217 1.523534 5.763292 2.892752 4.782057 0.000000 1.824332 7.698188 5.085910 4.137804 6.186907 8.813497 8.743703 2.874153 8.394423 6.274745 5.929574 4.859008 4.983059 4.158403 6.298111 6.308172 5.908637 5.003222 6.807419 2.748854 7.452067 4.959742 8.310128 0.000000 7.940856 1.823955 8.759343 9.100255 8.957253 6.268237 4.272685 8.014148 2.848705 6.344083 4.814209 4.807513 4.965667 6.317051 4.171636 5.235884 6.085898 6.853754 5.068031 7.378660 2.742091 8.357817 4.984108 9.358769 0.000000 3.118320 4.413555 5.714646 4.966630 6.162580 6.942907 6.272061 2.680176 4.918199 4.803901 2.155500 1.090884 2.145351 2.621635 3.436618 2.715438 2.802607 4.010016 4.566714 2.381845 4.093356 5.089816 5.950516 3.900481 5.805520 0.000000 4.171100 2.777415 6.279243 6.042749 6.804824 6.443453 5.268773 4.267165 3.872300 4.821199 2.165099 1.091404 2.134791 3.273557 2.822638 2.686049 3.485969 4.453877 4.160841 3.692266 2.926082 5.798144 5.279955 5.313323 4.156223 1.745443 0.000000 5.894900 3.423147 7.266098 6.658517 7.028989 6.294880 5.357867 4.839339 2.671962 5.067358 1.094428 2.162454 2.808507 4.037155 2.954016 2.137958 2.141605 4.981019 4.208736 4.710753 2.566812 6.396459 5.033571 6.869477 3.977845 3.050136 2.490373 0.000000 5.419497 5.429222 8.155465 7.122842 8.305120 8.796443 7.925605 4.386874 5.665566 6.930111 2.177472 2.772176 4.202703 4.938351 5.169411 1.095673 2.800171 6.276348 6.460986 4.635213 5.226474 7.378819 7.640407 5.622522 6.185773 2.524326 3.047420 3.059595 0.000000 6.818182 5.323839 9.039507 8.053624 8.880588 8.751179 7.798509 5.531852 5.029777 7.279403 2.174043 3.473658 4.724828 5.710387 5.297496 1.094037 2.764322 6.896706 6.587094 5.782130 4.958681 8.142506 7.510148 7.224942 5.591269 3.729390 3.696445 2.483233 1.769189 0.000000 6.062348 4.159355 8.518823 7.881620 8.753623 8.354972 7.102637 5.491340 4.744907 6.895706 2.183728 2.746514 4.158951 5.278548 4.736667 1.094578 3.487921 6.528487 6.131900 5.404054 4.325827 7.846329 7.078763 6.671967 4.632981 3.056572 2.464837 2.486397 1.771898 1.770186 0.000000 6.420207 5.859297 7.811260 6.539113 7.133009 7.535192 7.213299 4.402981 4.607392 5.975714 2.169426 3.504756 4.071591 4.690529 4.605252 2.763910 1.094001 5.596632 5.538476 4.890313 4.735787 6.672101 6.496086 6.881588 6.389606 3.794766 4.313619 2.476941 3.138487 2.548568 3.764837 0.000000 5.263848 5.271713 6.113551 4.942254 5.387944 6.035601 5.989493 3.308120 3.985026 4.277696 2.189927 2.824110 2.759554 3.138004 3.310480 3.491673 1.093824 3.879294 4.021999 3.597606 3.911186 4.950111 5.123606 6.005863 6.174723 3.189412 3.820428 2.502285 3.812482 3.770611 4.343410 1.766263 0.000000 4.898072 5.982331 6.732909 5.295155 6.346373 7.563370 7.347744 2.773341 5.295033 5.511460 2.176958 2.820160 3.438949 3.679552 4.447939 2.796332 1.094278 4.772262 5.366740 3.423074 5.022112 5.667496 6.629002 5.158849 6.947560 2.626467 3.799877 3.061446 2.622818 3.128108 3.809447 1.771032 1.767345 0.000000 7.348909 4.316513 6.074839 6.534095 5.373957 1.997238 2.006508 6.878403 2.614866 3.146728 5.512768 5.345983 4.223544 4.790807 2.913808 6.905505 5.741932 4.307127 2.195677 6.282267 2.910851 5.466209 1.089986 8.931756 4.866229 6.273152 5.580834 4.833890 7.664459 7.292526 7.060728 6.181279 4.970401 6.596291 0.000000 2.373854 8.231391 5.564490 4.914169 6.922751 9.486187 9.339425 3.953945 9.179850 7.013596 6.793494 5.636019 5.786063 5.005822 7.052975 7.070820 6.903990 5.784006 7.547097 3.701778 8.169296 5.670484 9.016608 1.090667 9.920368 4.688070 5.932744 7.716015 6.359625 8.023154 7.316445 7.880762 7.032578 6.172908 9.708132 0.000000 2.422569 8.381485 4.910459 3.659875 5.808425 8.923975 9.113038 2.801903 8.805810 6.342012 6.394680 5.439198 5.393757 4.370453 6.680066 6.889738 6.122693 5.022270 7.036447 2.929678 7.938199 4.703514 8.535807 1.089670 10.039963 4.524399 6.041401 7.331130 6.209784 7.733143 7.379953 7.058896 6.103105 5.316942 9.133721 1.786195 0.000000 2.423944 7.579644 5.892638 4.769633 6.789548 9.192901 8.979602 2.785494 8.246576 6.662714 5.417644 4.526163 4.959642 4.364594 6.342387 5.586255 5.404651 5.417627 7.038678 2.930086 7.358540 5.590020 8.553090 1.089661 9.132253 3.469985 4.988803 6.430902 4.790064 6.455660 5.983820 6.304617 5.684284 4.574186 9.076628 1.786098 1.790885 0.000000 8.115551 2.423104 9.140172 9.229779 9.180364 6.756946 4.945905 7.879986 2.765455 6.655591 4.326361 4.654564 5.022332 6.421836 4.367577 4.603803 5.560478 7.073048 5.392240 7.396037 2.914690 8.597040 5.422239 9.398890 1.089617 5.647468 4.108942 3.421971 5.625230 4.788272 4.048510 5.710250 5.763158 6.460233 5.150460 10.027406 10.054727 9.062544 0.000000 8.389675 2.371865 9.415765 9.848169 9.797386 7.107019 5.006157 8.698402 3.928940 7.178600 5.534332 5.427076 5.712486 7.046789 5.028693 5.739710 6.907218 7.637408 5.939426 8.018485 3.694533 9.120004 5.870527 9.780072 1.090559 6.338611 4.615803 4.800224 6.628677 6.122328 4.970136 7.226655 7.085409 7.699614 5.844083 10.247736 10.541629 9.539659 1.785749 0.000000 8.525164 2.424123 8.894672 9.356469 8.957719 5.806419 3.811076 8.548938 2.770361 6.319925 5.485565 5.498369 5.402700 6.687590 4.374230 6.082500 6.608665 7.022295 5.007633 7.890084 2.933504 8.498767 4.598818 10.031127 1.089582 6.543595 4.964255 4.560614 7.061003 6.381775 5.586205 6.877339 6.544382 7.537101 4.376842 10.619620 10.649470 9.876147 1.790707 1.786317 0.000000 C15H16F5NO2S2 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 0 0 385.2880159999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;6;7;10;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0F0F0F0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8625,-1.3019,-1.6603;3.2946,-.6449,-1.4839;-3.0652,2.3963,-.8969;-3.6816,1.0208,.6696;-2.7458,2.9038,1.1905;1.4465,4.0225,.374;2.7956,2.7125,-.7748;-2.6743,-1.7309,.9484;3.4103,.1637,1.0273;-.3487,2.1394,.3193;1.1725,-2.6695,1.2116;.4896,-2.0844,-.0515;.2057,-.6018,.027;-1.1192,-.121,.0914;1.2332,.3541,.0858;1.4662,-4.1544,.977;.3252,-2.4633,2.4706;-1.3315,1.2482,.2443;.8997,1.709,.2379;-2.2577,-1.1118,-.0053;2.6984,-.0176,.0591;-2.7133,1.8886,.3096;1.9864,2.7714,.3462;-4.1641,-2.5469,-1.3701;5.0447,-.9103,-1.044;-.4378,-2.6333,-.2208;1.1233,-2.2818,-.9179;2.1288,-2.1575,1.357;.5382,-4.7155,.8203;1.9774,-4.5884,1.8414;2.103,-4.3021,.099;.8374,-2.8753,3.3451;.1338,-1.4043,2.6663;-.6426,-2.9653,2.3766;2.622,2.6493,1.2232;-4.6172,-2.7484,-2.3415;-4.9121,-2.1486,-.6851;-3.7244,-3.4589,-.9674;5.1178,-1.6189,-.2195;5.5227,-1.3226,-1.9333;5.5101,.0375,-.7754; 0.2296012 0.1579919 0.1118930 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= 662 RedAO= T EigKep= 1.08D-06 NBF= 662 NBsUse= 657 1.00D-06 EigRej= 9.32D-07 NBFU= 657 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= 682 682 682 682 682 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2082.53364138858 -2082.53364138884 -0.000000000266 -2082.53364139 2 2.076766830305e+03 -1.052438119286e+04 3.560986277540e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323663974 LenY= 11323191318 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 4.2640 290.77 0.0206 0.000 100 104 0.52203 100 107 0.17755 101 104 -0.16709 101 107 -0.10834 102 104 -0.19322 103 104 0.31499 -2082.37694396 2 Singlet-A 4.3479 285.16 0.0244 0.000 100 104 -0.20274 100 107 -0.13967 101 104 0.24607 103 104 0.59715 3 Singlet-A 4.4289 279.94 0.0149 0.000 101 104 -0.32467 101 106 -0.13694 102 104 0.56991 103 104 0.15358 4 Singlet-A 4.5029 275.35 0.0150 0.000 100 104 0.30463 101 104 0.41276 101 106 0.24253 101 107 -0.12642 102 104 0.35332 103 104 -0.10389 5 Singlet-A 4.7171 262.84 0.0005 0.000 100 105 0.17221 101 106 -0.11036 102 105 -0.20002 103 105 0.62686 6 Singlet-A 4.7252 262.39 0.0023 0.000 97 104 0.16584 100 104 -0.13251 100 106 0.18298 101 104 -0.24435 101 105 0.11994 101 106 0.48799 101 107 -0.10413 102 105 -0.23795 7 Singlet-A 4.7711 259.86 0.0033 0.000 98 104 -0.10150 100 105 -0.14920 101 106 0.17402 102 105 0.56624 103 105 0.27900 8 Singlet-A 4.9020 252.93 0.0015 0.000 97 105 -0.13131 100 105 0.39731 101 105 0.46141 102 105 0.26704 103 105 -0.11330 9 Singlet-A 4.9768 249.13 0.0030 0.000 98 104 -0.26119 100 105 0.47054 101 105 -0.42175 10 Singlet-A 5.0409 245.96 0.0184 0.000 97 104 0.30784 98 104 -0.22347 99 104 0.24189 99 105 0.12890 100 107 0.34949 101 104 0.20980 101 105 0.11231 101 106 -0.18021 101 107 -0.14446 PT18599.500S 2023-02-25T11:59:41.000 -88.87899 -88.87894 -24.73253 -24.72836 -24.72739 -24.70391 -24.70254 -19.14764 -19.14688 -14.35430 -10.44970 -10.35291 -10.31229 -10.31191 -10.26821 -10.26158 -10.24335 -10.23802 -10.23538 -10.20220 -10.20182 -10.18459 -10.18077 -10.15474 -10.15177 -7.96563 -7.96561 -5.92906 -5.92902 -5.92486 -5.92481 -5.92074 -5.92070 -1.33744 -1.27126 -1.25037 -1.24587 -1.21392 -1.08488 -1.08441 -1.00184 -0.87585 -0.85164 -0.81563 -0.81478 -0.80471 -0.75884 -0.75038 -0.71930 -0.69709 -0.69085 -0.68250 -0.66742 -0.64510 -0.61755 -0.61530 -0.60097 -0.59630 -0.58063 -0.56718 -0.56315 -0.55444 -0.54170 -0.52727 -0.50448 -0.49476 -0.49077 -0.48706 -0.48485 -0.47555 -0.46792 -0.46135 -0.46104 -0.45548 -0.44981 -0.44437 -0.44372 -0.44135 -0.43491 -0.43200 -0.42807 -0.42447 -0.41997 -0.41627 -0.41235 -0.41168 -0.40540 -0.39389 -0.38360 -0.37539 -0.37068 -0.36608 -0.36055 -0.34987 -0.33648 -0.32753 -0.31829 -0.30792 -0.30634 -0.28816 -0.28551 -0.27453 -0.27203 -0.08683 -0.07159 -0.05325 -0.04708 -0.00802 -0.00357 0.00259 0.01732 0.01903 0.02473 0.02935 0.03272 0.03429 0.03631 0.04071 0.04368 0.04860 0.05373 0.05634 0.05819 0.05929 0.06073 0.06643 0.06881 0.07094 0.08014 0.08488 0.08701 0.08780 0.08951 0.09146 0.09501 0.09933 0.10130 0.10346 0.10928 0.11148 0.11455 0.11645 0.11859 0.12067 0.12542 0.12761 0.12841 0.13097 0.13834 0.14113 0.14366 0.14634 0.14888 0.15246 0.15489 0.15665 0.16141 0.16425 0.16781 0.17176 0.17371 0.17782 0.18073 0.18332 0.18448 0.18952 0.19485 0.19810 0.19876 0.20060 0.20447 0.20890 0.21084 0.21225 0.21369 0.21951 0.22043 0.22517 0.22754 0.23262 0.23522 0.23773 0.24153 0.24584 0.24865 0.25408 0.25636 0.25879 0.26048 0.26356 0.26427 0.26842 0.26971 0.27541 0.27858 0.28273 0.28505 0.28835 0.29184 0.29323 0.29867 0.30210 0.30509 0.31177 0.31672 0.31713 0.32065 0.32316 0.32760 0.33348 0.33452 0.34087 0.34163 0.34688 0.34868 0.34925 0.35411 0.35829 0.36169 0.36410 0.36764 0.37045 0.37282 0.37665 0.38044 0.38439 0.39217 0.39383 0.39734 0.40079 0.40369 0.40830 0.41297 0.41721 0.42565 0.42846 0.43163 0.43551 0.44056 0.44402 0.44542 0.44886 0.45669 0.46594 0.47053 0.47668 0.48191 0.48845 0.49200 0.49647 0.50302 0.51223 0.51967 0.52437 0.53768 0.54396 0.54649 0.55665 0.55872 0.56132 0.56598 0.57306 0.57868 0.58562 0.59276 0.59765 0.60347 0.60771 0.62549 0.62660 0.63531 0.63961 0.64045 0.64636 0.65443 0.65633 0.66383 0.66409 0.67567 0.67731 0.68201 0.68878 0.69195 0.69706 0.70381 0.70691 0.71049 0.71731 0.72137 0.72668 0.72958 0.73597 0.74192 0.74549 0.74599 0.75137 0.75954 0.76416 0.76588 0.78137 0.78852 0.79424 0.79677 0.80272 0.81614 0.83147 0.83661 0.84305 0.84599 0.85697 0.86934 0.87943 0.89306 0.90219 0.90307 0.91026 0.91480 0.92766 0.93140 0.93412 0.94297 0.94368 0.96510 0.97549 0.98259 0.98996 0.99662 1.00646 1.02618 1.03481 1.05477 1.05963 1.07108 1.07912 1.08216 1.09029 1.10289 1.10683 1.11278 1.11891 1.12786 1.13645 1.14350 1.14995 1.15127 1.16693 1.17905 1.18681 1.20726 1.21954 1.22605 1.23759 1.24071 1.25059 1.26461 1.28393 1.28540 1.29972 1.32505 1.32671 1.34216 1.35498 1.38563 1.39045 1.40192 1.40959 1.41425 1.41938 1.42852 1.43636 1.44260 1.44975 1.45077 1.45313 1.45623 1.46175 1.47192 1.47462 1.48012 1.48334 1.49086 1.49640 1.50279 1.50420 1.51430 1.51872 1.52666 1.53081 1.53762 1.54847 1.55121 1.55594 1.55703 1.56288 1.57245 1.57479 1.58043 1.58222 1.59583 1.60291 1.60819 1.61242 1.61724 1.62633 1.63565 1.64348 1.64963 1.66444 1.67249 1.67877 1.68131 1.68894 1.69552 1.70439 1.71268 1.71750 1.72073 1.73805 1.73891 1.74340 1.75807 1.77068 1.77644 1.79154 1.80499 1.80524 1.81335 1.82752 1.83451 1.84467 1.84770 1.85427 1.86032 1.87102 1.88901 1.88997 1.90375 1.91318 1.91847 1.93316 1.93889 1.95116 1.96565 1.97074 1.97701 1.98607 2.00343 2.01879 2.02320 2.03853 2.04194 2.05607 2.05883 2.06121 2.07985 2.08779 2.09647 2.11974 2.13382 2.14768 2.16047 2.17766 2.18449 2.18934 2.19451 2.20292 2.20663 2.22066 2.24215 2.24571 2.25278 2.26056 2.27823 2.33082 2.35673 2.37007 2.39326 2.40430 2.42457 2.43626 2.46302 2.46786 2.47597 2.48593 2.50578 2.50693 2.51468 2.51527 2.53499 2.54187 2.54672 2.54968 2.55744 2.55853 2.56288 2.56710 2.58100 2.59822 2.61633 2.62103 2.62515 2.63642 2.64928 2.66649 2.69790 2.72483 2.73683 2.75928 2.77265 2.77967 2.78773 2.81590 2.82764 2.83189 2.84934 2.85917 2.86212 2.87924 2.89684 2.90162 2.90764 2.93517 2.93824 2.95270 2.95914 2.96372 2.97891 2.99620 3.00942 3.02205 3.04399 3.04640 3.07308 3.08120 3.09133 3.11904 3.13460 3.15422 3.15929 3.19441 3.20481 3.21890 3.23226 3.24658 3.26438 3.29004 3.32937 3.34179 3.40008 3.47136 3.47963 3.49375 3.52206 3.58523 3.60194 3.68322 3.70411 3.71996 3.73394 3.73459 3.73909 3.73933 3.74696 3.74980 3.76088 3.77175 3.77671 3.78093 3.78471 3.79657 3.79930 3.80621 3.82838 3.84482 3.84693 3.86709 3.87294 3.88601 3.89963 3.90905 3.92235 3.94502 3.97310 4.04207 4.05473 4.08832 4.11684 4.13089 4.14337 4.17406 4.18976 4.25798 4.27602 4.30793 4.33648 4.41742 4.47563 4.68629 4.77971 4.91614 4.92038 4.93446 5.11070 5.13116 5.21686 5.22018 5.26606 5.67918 5.69477 6.32486 6.33414 6.36013 6.36819 6.38167 6.39128 6.41105 6.41865 6.43375 6.44086 6.46867 6.57361 6.73250 6.74383 6.75813 8.03048 8.04014 17.34349 17.34534 17.46161 17.46503 17.50365 17.51857 23.50409 23.60494 23.68553 23.79440 23.79552 23.84005 23.86410 23.91028 23.91486 23.91709 23.97592 23.99120 24.00101 24.02425 24.06326 35.68706 49.95412 49.96291 66.74846 66.76069 66.77559 66.81146 66.82066 189.22378 189.23504 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 40 41 S S F F F F F O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.021349 0.048407 -0.066972 -0.067144 -0.089637 -0.156576 -0.095767 -0.242372 -0.215905 0.118929 0.126534 -0.376669 0.665899 1.368009 0.621170 -0.701208 -0.664305 -1.306163 -0.524990 -0.855894 -0.476536 0.926595 0.190360 -0.631552 -0.631481 0.178133 0.179799 0.169216 0.149667 0.154812 0.148097 0.158314 0.155272 0.163475 0.254733 0.209291 0.223746 0.220724 0.222709 0.207879 0.220054 -0.00000 2.8738 -7.8227 -2.7314 8.7700 -144.1019 -168.7989 -161.8774 2.1083 4.8548 9.3290 14.1575 -10.5395 -3.6180 2.1083 4.8548 9.3290 29.0429 -25.1719 -3.3040 -12.4746 -57.1054 -74.7686 -7.1342 16.1585 -6.5453 -9.5433 -5820.5506 -4482.9235 -1277.9534 40.1813 -81.3153 32.8306 45.7982 -5.4496 42.5555 -1712.9237 -1262.9378 -904.2055 176.9515 96.2716 5.6965 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-02-25T00:00:00.000 0 Electronic spectrum dithiopyr CONF33 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2082.5336414 RMSD=4.631e-09 PG=C01 [X(C15H16F5N1O2S2)] 0 2.9020594684 1.0176464694 -1.7829389006 0 -3.2656219953 1.2584249294 -1.2592095694 0 2.5966759971 -2.6993092445 -1.1570320666 0 3.4942310919 -1.495121054 0.4147237982 0 2.3199086068 -3.2416929896 0.9277308861 0 -2.0299646155 -3.7022096708 0.3274911831 0 -3.2309361304 -2.1625927551 -0.693828487 0 2.9218048646 1.3599109794 0.8452148322 0 -3.3627354977 0.3708859817 1.2259562498 0 0.0183634827 -2.1002082482 0.228042554 0 -0.723731071 2.837457378 1.3700996699 0 -0.2047744514 2.2124335338 0.0494441634 0 -0.1394919293 0.702244375 0.0612198812 0 1.1012155303 0.0312475361 0.0298348743 0 -1.2923274929 -0.0951888797 0.1496912626 0 -0.8068199847 4.3577578411 1.2032435059 0 0.1510629903 2.4574361915 2.5683611438 0 1.1166308376 -1.3594430356 0.1239081512 0 -1.1551963154 -1.4894666814 0.2361659967 0 2.3668498591 0.8486732572 -0.1019369414 0 -2.6856262213 0.4868611013 0.2233765511 0 2.3900528565 -2.1966217918 0.0847213978 0 -2.3795014293 -2.3857026826 0.3739814557 0 4.3873509464 2.0463027659 -1.5300319461 0 -4.9306354332 1.7574451779 -0.7064685872 0 0.7830455245 2.626801893 -0.1568025608 0 -0.8485113845 2.5361484343 -0.7702967697 0 -1.7358850387 2.4647165146 1.5555195022 0 0.1840166992 4.7836560037 1.0099737931 0 -1.2003644263 4.8250835518 2.1107931604 0 -1.4616210776 4.6332976486 0.3705281357 0 -0.2461422346 2.9027407297 3.485296074 0 0.1940259628 1.374577317 2.7167557495 0 1.175889042 2.8164656187 2.4331841133 0 -2.9413511034 -2.2089802868 1.2911306164 0 4.8116465145 2.2201184978 -2.5196359413 0 5.1044383528 1.5149691199 -0.904850613 0 4.1100060754 2.9950465106 -1.0714187121 0 -4.8530987144 2.433963238 0.1441650783 0 -5.3900962118 2.2718803927 -1.551200217 0 -5.5158425367 0.8771738636 -0.4421873937 Gaussian 16 25-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H16F5NO2S2)] 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 0 0 385.2880159999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;6;7;10;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0F0F0F0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9021,1.0176,-1.7829;-3.2656,1.2584,-1.2592;2.5967,-2.6993,-1.157;3.4942,-1.4951,.4147;2.3199,-3.2417,.9277;-2.03,-3.7022,.3275;-3.2309,-2.1626,-.6938;2.9218,1.3599,.8452;-3.3627,.3709,1.226;.0184,-2.1002,.228;-.7237,2.8375,1.3701;-.2048,2.2124,.0494;-.1395,.7022,.0612;1.1012,.0312,.0298;-1.2923,-.0952,.1497;-.8068,4.3578,1.2032;.1511,2.4574,2.5684;1.1166,-1.3594,.1239;-1.1552,-1.4895,.2362;2.3668,.8487,-.1019;-2.6856,.4869,.2234;2.3901,-2.1966,.0847;-2.3795,-2.3857,.374;4.3874,2.0463,-1.53;-4.9306,1.7574,-.7065;.783,2.6268,-.1568;-.8485,2.5361,-.7703;-1.7359,2.4647,1.5555;.184,4.7837,1.01;-1.2004,4.8251,2.1108;-1.4616,4.6333,.3705;-.2461,2.9027,3.4853;.194,1.3746,2.7168;1.1759,2.8165,2.4332;-2.9414,-2.209,1.2911;4.8116,2.2201,-2.5196;5.1044,1.515,-.9049;4.11,2.995,-1.0714;-4.8531,2.434,.1442;-5.3901,2.2719,-1.5512;-5.5158,.8772,-.4422; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/dithiopyr/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 dithiopyr CONF33 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 40 41 32 32 19 19 19 19 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1285 A 1135 A 1135 1654 1285 103 103 2804.1442189619 41 41 41 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 -0.0523279206 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.194559 0.000000 3.781637 7.073941 0.000000 3.390338 7.488637 2.173957 0.000000 5.082185 7.498795 2.171869 2.166269 0.000000 7.145335 5.352790 4.961393 5.949419 4.415174 0.000000 6.993834 3.467596 5.870578 6.848524 5.882669 2.203599 0.000000 2.650420 6.536295 4.537838 2.943502 4.641535 7.100220 7.254854 0.000000 6.979929 2.640683 7.114725 7.152487 6.740335 4.378770 3.181424 6.373271 0.000000 4.699018 4.927159 2.987482 3.533077 2.662642 2.602296 3.378119 4.558870 4.305110 0.000000 5.138066 3.983443 6.933057 6.121698 6.812892 6.749854 5.962078 3.968448 3.615120 5.122064 0.000000 3.799679 3.462874 5.781775 5.249955 6.073953 6.196098 5.371309 3.336996 3.840338 4.322102 1.550517 0.000000 3.570915 3.438831 4.532253 4.261141 4.728016 4.800417 4.281871 3.227803 3.443212 2.811848 2.571699 1.511645 0.000000 2.739009 4.715599 3.331816 2.864344 3.606046 4.881761 4.909599 2.396818 4.633888 2.398949 3.605767 2.542355 1.410878 0.000000 4.750405 2.776898 4.859354 4.994116 4.853255 3.685963 2.957007 4.512203 2.379530 2.396696 3.226935 2.553026 1.404549 2.399875 0.000000 5.816306 4.659962 8.182718 7.305956 8.222165 8.199152 7.210423 4.797699 4.735860 6.583105 1.531685 2.509209 3.887457 4.871979 4.601568 0.000000 5.345539 5.268934 6.815541 5.606927 6.314716 6.907939 6.589724 3.442500 4.301456 5.125117 1.531506 2.555697 3.074228 3.637760 3.801215 2.528301 0.000000 3.531908 5.288704 2.372042 2.399159 2.374210 3.928239 4.496118 3.342727 4.926791 1.328822 4.749094 3.809194 2.415022 1.393954 2.720677 6.127888 4.634246 0.000000 5.179163 3.773719 4.181060 4.652858 3.952836 2.381132 2.372063 5.011171 3.051856 1.322994 4.493800 3.826517 2.421954 2.728835 1.403671 5.936888 4.766916 2.278312 0.000000 1.772221 5.764713 3.708669 2.651660 4.218236 6.342470 6.383829 1.210965 5.900824 3.784201 3.959021 2.914792 2.515912 1.512408 3.787317 4.908090 3.824699 2.547515 4.240993 0.000000 5.960643 1.769115 6.321386 6.492727 6.281211 4.241350 2.856262 5.708956 1.215357 3.742260 3.269451 3.026959 2.560368 3.819059 1.511785 4.412923 4.174796 4.227989 2.499650 5.075850 0.000000 3.752576 6.762408 1.355485 1.349153 1.344529 4.675712 5.674752 3.675600 6.402272 2.377971 6.057211 5.116067 3.847411 2.574396 4.240303 7.377735 5.730776 1.524470 3.618259 3.051098 5.743067 0.000000 6.643040 4.090500 5.215812 5.941004 4.808723 1.362912 1.383813 6.508113 3.048178 2.419207 5.569132 5.096824 3.827647 4.251526 2.545330 6.973899 5.888553 3.652217 1.523534 5.763292 2.892752 4.782057 0.000000 1.824332 7.698188 5.085910 4.137804 6.186907 8.813497 8.743703 2.874153 8.394423 6.274745 5.929574 4.859008 4.983059 4.158403 6.298111 6.308172 5.908637 5.003222 6.807419 2.748854 7.452067 4.959742 8.310128 0.000000 7.940856 1.823955 8.759343 9.100255 8.957253 6.268237 4.272685 8.014148 2.848705 6.344083 4.814209 4.807513 4.965667 6.317051 4.171636 5.235884 6.085898 6.853754 5.068031 7.378660 2.742091 8.357817 4.984108 9.358769 0.000000 3.118320 4.413555 5.714646 4.966630 6.162580 6.942907 6.272061 2.680176 4.918199 4.803901 2.155500 1.090884 2.145351 2.621635 3.436618 2.715438 2.802607 4.010016 4.566714 2.381845 4.093356 5.089816 5.950516 3.900481 5.805520 0.000000 4.171100 2.777415 6.279243 6.042749 6.804824 6.443453 5.268773 4.267165 3.872300 4.821199 2.165099 1.091404 2.134791 3.273557 2.822638 2.686049 3.485969 4.453877 4.160841 3.692266 2.926082 5.798144 5.279955 5.313323 4.156223 1.745443 0.000000 5.894900 3.423147 7.266098 6.658517 7.028989 6.294880 5.357867 4.839339 2.671962 5.067358 1.094428 2.162454 2.808507 4.037155 2.954016 2.137958 2.141605 4.981019 4.208736 4.710753 2.566812 6.396459 5.033571 6.869477 3.977845 3.050136 2.490373 0.000000 5.419497 5.429222 8.155465 7.122842 8.305120 8.796443 7.925605 4.386874 5.665566 6.930111 2.177472 2.772176 4.202703 4.938351 5.169411 1.095673 2.800171 6.276348 6.460986 4.635213 5.226474 7.378819 7.640407 5.622522 6.185773 2.524326 3.047420 3.059595 0.000000 6.818182 5.323839 9.039507 8.053624 8.880588 8.751179 7.798509 5.531852 5.029777 7.279403 2.174043 3.473658 4.724828 5.710387 5.297496 1.094037 2.764322 6.896706 6.587094 5.782130 4.958681 8.142506 7.510148 7.224942 5.591269 3.729390 3.696445 2.483233 1.769189 0.000000 6.062348 4.159355 8.518823 7.881620 8.753623 8.354972 7.102637 5.491340 4.744907 6.895706 2.183728 2.746514 4.158951 5.278548 4.736667 1.094578 3.487921 6.528487 6.131900 5.404054 4.325827 7.846329 7.078763 6.671967 4.632981 3.056572 2.464837 2.486397 1.771898 1.770186 0.000000 6.420207 5.859297 7.811260 6.539113 7.133009 7.535192 7.213299 4.402981 4.607392 5.975714 2.169426 3.504756 4.071591 4.690529 4.605252 2.763910 1.094001 5.596632 5.538476 4.890313 4.735787 6.672101 6.496086 6.881588 6.389606 3.794766 4.313619 2.476941 3.138487 2.548568 3.764837 0.000000 5.263848 5.271713 6.113551 4.942254 5.387944 6.035601 5.989493 3.308120 3.985026 4.277696 2.189927 2.824110 2.759554 3.138004 3.310480 3.491673 1.093824 3.879294 4.021999 3.597606 3.911186 4.950111 5.123606 6.005863 6.174723 3.189412 3.820428 2.502285 3.812482 3.770611 4.343410 1.766263 0.000000 4.898072 5.982331 6.732909 5.295155 6.346373 7.563370 7.347744 2.773341 5.295033 5.511460 2.176958 2.820160 3.438949 3.679552 4.447939 2.796332 1.094278 4.772262 5.366740 3.423074 5.022112 5.667496 6.629002 5.158849 6.947560 2.626467 3.799877 3.061446 2.622818 3.128108 3.809447 1.771032 1.767345 0.000000 7.348909 4.316513 6.074839 6.534095 5.373957 1.997238 2.006508 6.878403 2.614866 3.146728 5.512768 5.345983 4.223544 4.790807 2.913808 6.905505 5.741932 4.307127 2.195677 6.282267 2.910851 5.466209 1.089986 8.931756 4.866229 6.273152 5.580834 4.833890 7.664459 7.292526 7.060728 6.181279 4.970401 6.596291 0.000000 2.373854 8.231391 5.564490 4.914169 6.922751 9.486187 9.339425 3.953945 9.179850 7.013596 6.793494 5.636019 5.786063 5.005822 7.052975 7.070820 6.903990 5.784006 7.547097 3.701778 8.169296 5.670484 9.016608 1.090667 9.920368 4.688070 5.932744 7.716015 6.359625 8.023154 7.316445 7.880762 7.032578 6.172908 9.708132 0.000000 2.422569 8.381485 4.910459 3.659875 5.808425 8.923975 9.113038 2.801903 8.805810 6.342012 6.394680 5.439198 5.393757 4.370453 6.680066 6.889738 6.122693 5.022270 7.036447 2.929678 7.938199 4.703514 8.535807 1.089670 10.039963 4.524399 6.041401 7.331130 6.209784 7.733143 7.379953 7.058896 6.103105 5.316942 9.133721 1.786195 0.000000 2.423944 7.579644 5.892638 4.769633 6.789548 9.192901 8.979602 2.785494 8.246576 6.662714 5.417644 4.526163 4.959642 4.364594 6.342387 5.586255 5.404651 5.417627 7.038678 2.930086 7.358540 5.590020 8.553090 1.089661 9.132253 3.469985 4.988803 6.430902 4.790064 6.455660 5.983820 6.304617 5.684284 4.574186 9.076628 1.786098 1.790885 0.000000 8.115551 2.423104 9.140172 9.229779 9.180364 6.756946 4.945905 7.879986 2.765455 6.655591 4.326361 4.654564 5.022332 6.421836 4.367577 4.603803 5.560478 7.073048 5.392240 7.396037 2.914690 8.597040 5.422239 9.398890 1.089617 5.647468 4.108942 3.421971 5.625230 4.788272 4.048510 5.710250 5.763158 6.460233 5.150460 10.027406 10.054727 9.062544 0.000000 8.389675 2.371865 9.415765 9.848169 9.797386 7.107019 5.006157 8.698402 3.928940 7.178600 5.534332 5.427076 5.712486 7.046789 5.028693 5.739710 6.907218 7.637408 5.939426 8.018485 3.694533 9.120004 5.870527 9.780072 1.090559 6.338611 4.615803 4.800224 6.628677 6.122328 4.970136 7.226655 7.085409 7.699614 5.844083 10.247736 10.541629 9.539659 1.785749 0.000000 8.525164 2.424123 8.894672 9.356469 8.957719 5.806419 3.811076 8.548938 2.770361 6.319925 5.485565 5.498369 5.402700 6.687590 4.374230 6.082500 6.608665 7.022295 5.007633 7.890084 2.933504 8.498767 4.598818 10.031127 1.089582 6.543595 4.964255 4.560614 7.061003 6.381775 5.586205 6.877339 6.544382 7.537101 4.376842 10.619620 10.649470 9.876147 1.790707 1.786317 0.000000 C15H16F5NO2S2 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 0 0 385.2880159999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;6;7;10;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0S0F0F0F0F0F0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8625,-1.3019,-1.6603;3.2946,-.6449,-1.4839;-3.0652,2.3963,-.8969;-3.6816,1.0208,.6696;-2.7458,2.9038,1.1905;1.4465,4.0225,.374;2.7956,2.7125,-.7748;-2.6743,-1.7309,.9484;3.4103,.1637,1.0273;-.3487,2.1394,.3193;1.1725,-2.6695,1.2116;.4896,-2.0844,-.0515;.2057,-.6018,.027;-1.1192,-.121,.0914;1.2332,.3541,.0858;1.4662,-4.1544,.977;.3252,-2.4633,2.4706;-1.3315,1.2482,.2443;.8997,1.709,.2379;-2.2577,-1.1118,-.0053;2.6984,-.0176,.0591;-2.7133,1.8886,.3096;1.9864,2.7714,.3462;-4.1641,-2.5469,-1.3701;5.0447,-.9103,-1.044;-.4378,-2.6333,-.2208;1.1233,-2.2818,-.9179;2.1288,-2.1575,1.357;.5382,-4.7155,.8203;1.9774,-4.5884,1.8414;2.103,-4.3021,.099;.8374,-2.8753,3.3451;.1338,-1.4043,2.6663;-.6426,-2.9653,2.3766;2.622,2.6493,1.2232;-4.6172,-2.7484,-2.3415;-4.9121,-2.1486,-.6851;-3.7244,-3.4589,-.9674;5.1178,-1.6189,-.2195;5.5227,-1.3226,-1.9333;5.5101,.0375,-.7754; 0.2296012 0.1579919 0.1118930 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= 1135 RedAO= T EigKep= 1.33D-06 NBF= 1135 NBsUse= 1129 1.00D-06 EigRej= 5.84D-07 NBFU= 1129 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= 1274 1274 1274 1274 1274 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2082.53771876830 -2082.62843793410 -0.090719165805 -2082.62825827790 0.000179656204 -2082.62927015721 -0.001011879309 -2082.62936063419 -0.000090476980 -2082.62936823406 -0.000007599867 -2082.62937031735 -0.000002083292 -2082.62937035195 -0.000000034597 -2082.62937036289 -0.000000010945 -2082.62937036307 -0.000000000176 -2082.62937036302 0.000000000046 -2082.62937036277 0.000000000248 -2082.62937036 12 2.076306187622e+03 -1.052476247584e+04 3.561732474231e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321296526 LenY= 11319644016 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. PT19824.500S 2023-02-25T12:41:03.000 -88.87742 -88.87726 -24.72975 -24.72588 -24.72494 -24.70253 -24.70131 -19.14524 -19.14439 -14.35106 -10.44395 -10.34877 -10.30832 -10.30805 -10.26385 -10.25758 -10.24020 -10.23448 -10.23194 -10.19984 -10.19947 -10.18240 -10.17938 -10.15347 -10.15046 -7.96290 -7.96281 -5.92599 -5.92592 -5.92219 -5.92213 -5.91873 -5.91858 -1.33086 -1.26661 -1.24514 -1.24091 -1.21021 -1.07954 -1.07914 -0.99694 -0.87215 -0.84736 -0.81255 -0.81101 -0.80239 -0.75504 -0.74703 -0.71682 -0.69450 -0.68748 -0.68181 -0.66420 -0.64181 -0.61362 -0.61130 -0.59729 -0.59327 -0.57796 -0.56442 -0.56053 -0.55186 -0.53845 -0.52443 -0.50207 -0.49218 -0.48825 -0.48453 -0.48236 -0.47301 -0.46610 -0.45932 -0.45903 -0.45351 -0.44808 -0.44300 -0.44236 -0.44020 -0.43334 -0.43044 -0.42669 -0.42275 -0.41822 -0.41480 -0.41084 -0.41006 -0.40327 -0.39248 -0.38296 -0.37432 -0.36876 -0.36463 -0.35891 -0.34870 -0.33573 -0.32697 -0.31612 -0.30584 -0.30394 -0.28605 -0.28344 -0.27356 -0.27099 -0.08498 -0.06990 -0.05216 -0.04607 -0.01082 -0.00590 0.00179 0.01657 0.01754 0.02333 0.02757 0.03077 0.03334 0.03521 0.03952 0.04224 0.04806 0.05253 0.05556 0.05652 0.05806 0.05908 0.06477 0.06657 0.06944 0.07748 0.08233 0.08497 0.08625 0.08810 0.09087 0.09428 0.09781 0.09945 0.10241 0.10845 0.10915 0.11241 0.11473 0.11583 0.11872 0.12324 0.12570 0.12633 0.12896 0.13568 0.13694 0.14025 0.14364 0.14443 0.14929 0.15126 0.15276 0.15724 0.16099 0.16419 0.16935 0.17222 0.17389 0.17524 0.17935 0.18066 0.18456 0.18829 0.19337 0.19365 0.19559 0.19888 0.20200 0.20323 0.20783 0.21060 0.21583 0.21605 0.21848 0.22388 0.22623 0.22906 0.23200 0.23285 0.23912 0.24070 0.24467 0.24886 0.25100 0.25207 0.25388 0.25501 0.25787 0.26111 0.26216 0.26408 0.26803 0.27065 0.27402 0.27751 0.27833 0.28054 0.28206 0.28688 0.29041 0.29858 0.29901 0.30000 0.30578 0.30715 0.30836 0.31207 0.31505 0.31780 0.31883 0.32565 0.32853 0.32964 0.33343 0.33460 0.33719 0.33940 0.34260 0.34438 0.34897 0.35161 0.35397 0.36058 0.36692 0.36822 0.37086 0.37358 0.37609 0.37871 0.38151 0.38440 0.38890 0.39048 0.39307 0.39610 0.39893 0.40212 0.40558 0.41066 0.41478 0.41731 0.41792 0.42585 0.42874 0.43145 0.43481 0.43879 0.44466 0.44782 0.45417 0.45781 0.45936 0.46195 0.46304 0.47189 0.47433 0.47834 0.48516 0.48744 0.49181 0.49548 0.49790 0.50125 0.50178 0.50708 0.50993 0.51080 0.51432 0.52196 0.52531 0.53240 0.53670 0.54093 0.54349 0.54721 0.55095 0.55786 0.56114 0.56771 0.57083 0.57834 0.58276 0.58625 0.58954 0.59177 0.59615 0.60053 0.60556 0.61122 0.61348 0.61824 0.61873 0.62133 0.62836 0.63159 0.63490 0.63749 0.63952 0.64389 0.64852 0.65153 0.65560 0.65856 0.66155 0.66846 0.67379 0.67532 0.68213 0.68517 0.68984 0.69323 0.69614 0.69753 0.70168 0.70383 0.70857 0.71384 0.71519 0.71937 0.72332 0.72447 0.72697 0.73220 0.74085 0.74269 0.74826 0.75550 0.75673 0.75987 0.76437 0.77234 0.77946 0.78126 0.78548 0.78983 0.79874 0.80061 0.80458 0.81116 0.81328 0.81775 0.82349 0.82679 0.82949 0.83466 0.83831 0.84736 0.85267 0.85615 0.86076 0.86204 0.86871 0.87765 0.88097 0.88629 0.89135 0.89401 0.90163 0.91148 0.92076 0.92378 0.92468 0.94195 0.94416 0.95067 0.95943 0.96023 0.96757 0.97900 0.98050 0.99759 1.00615 1.01008 1.02057 1.02304 1.02448 1.02705 1.03361 1.04165 1.04898 1.05157 1.06205 1.06513 1.07210 1.08148 1.08814 1.09192 1.09320 1.09824 1.09995 1.10217 1.10435 1.10978 1.11222 1.11473 1.11599 1.12235 1.12592 1.12981 1.13239 1.13780 1.14080 1.14387 1.14545 1.14815 1.15063 1.15342 1.16579 1.17195 1.17406 1.17923 1.18419 1.19040 1.19402 1.20408 1.20676 1.20962 1.21042 1.21395 1.21824 1.22491 1.22877 1.23342 1.23572 1.24427 1.25089 1.25539 1.25832 1.25856 1.26421 1.27518 1.27780 1.28340 1.28542 1.28768 1.29847 1.30140 1.30765 1.31516 1.31578 1.32077 1.32271 1.33175 1.33558 1.34451 1.34577 1.35131 1.35304 1.35587 1.36224 1.36783 1.37021 1.37368 1.37446 1.38148 1.38629 1.38765 1.39078 1.39544 1.40187 1.40370 1.40812 1.41426 1.41755 1.42686 1.43196 1.43686 1.44000 1.44054 1.44246 1.44788 1.45600 1.46007 1.46333 1.47333 1.47474 1.48581 1.49057 1.49536 1.49955 1.50550 1.50907 1.51232 1.51992 1.52347 1.52463 1.52714 1.53330 1.54118 1.54650 1.55012 1.55396 1.56024 1.56573 1.57023 1.57540 1.57984 1.58432 1.59765 1.59991 1.61098 1.61687 1.62131 1.62486 1.63217 1.63777 1.63869 1.64916 1.65484 1.65744 1.66209 1.66760 1.68179 1.68305 1.68931 1.69542 1.69714 1.70839 1.71216 1.71978 1.72819 1.72924 1.73518 1.74089 1.74665 1.75717 1.76135 1.76908 1.77552 1.79040 1.79673 1.80981 1.81628 1.81776 1.82903 1.84091 1.84709 1.85063 1.85459 1.85639 1.86491 1.87591 1.88266 1.88588 1.89353 1.90171 1.90426 1.91628 1.92083 1.92684 1.93297 1.94690 1.94847 1.96463 1.96864 1.97386 1.98050 1.98663 1.99771 2.01341 2.01992 2.02728 2.03374 2.04472 2.05512 2.06042 2.06266 2.07021 2.07633 2.07938 2.08272 2.08578 2.09970 2.10621 2.10976 2.11508 2.11802 2.12548 2.13302 2.14322 2.14887 2.16389 2.17341 2.17824 2.18384 2.18854 2.19952 2.20082 2.20577 2.21776 2.22902 2.23924 2.24537 2.24886 2.26124 2.27012 2.27449 2.27836 2.30053 2.30770 2.31203 2.32126 2.32543 2.34539 2.35323 2.35576 2.36954 2.37125 2.38860 2.41345 2.41482 2.42573 2.43354 2.44333 2.44786 2.47003 2.48461 2.48917 2.50823 2.51497 2.53424 2.54884 2.54976 2.58002 2.58991 2.61891 2.62581 2.62892 2.64608 2.66835 2.68635 2.69903 2.73653 2.74788 2.76818 2.76991 2.78432 2.78642 2.79243 2.79909 2.80165 2.81794 2.82675 2.82851 2.83270 2.85210 2.86167 2.87453 2.87941 2.90066 2.90548 2.91492 2.92674 2.93249 2.93849 2.94398 2.94872 2.95106 2.96223 2.97263 2.98244 2.98589 2.99656 3.00558 3.01802 3.03718 3.04368 3.05698 3.06427 3.08349 3.09223 3.10257 3.10426 3.11635 3.12004 3.12282 3.12637 3.13342 3.13356 3.13926 3.14783 3.15376 3.15916 3.16278 3.17271 3.17550 3.18482 3.19424 3.19776 3.20530 3.20879 3.21092 3.22479 3.23058 3.23445 3.24426 3.24698 3.25244 3.25740 3.26721 3.27877 3.28333 3.29408 3.29831 3.29892 3.31959 3.32516 3.33008 3.34084 3.36032 3.36135 3.36945 3.38015 3.38670 3.38908 3.39790 3.40342 3.40603 3.41624 3.42558 3.43169 3.44308 3.45375 3.45618 3.47078 3.47580 3.49535 3.50180 3.50512 3.51931 3.52982 3.53622 3.54850 3.56785 3.56843 3.58814 3.59049 3.60274 3.60795 3.61457 3.62198 3.62320 3.62823 3.64800 3.65619 3.66577 3.68681 3.69576 3.70126 3.70991 3.71911 3.72461 3.73815 3.75909 3.76644 3.78644 3.79461 3.80196 3.81627 3.82635 3.84164 3.85220 3.86696 3.87651 3.88638 3.89074 3.91025 3.91884 3.93026 3.94826 3.95470 3.96209 3.97160 3.98899 3.99409 4.01964 4.06254 4.09013 4.10120 4.11554 4.12679 4.13926 4.17049 4.18614 4.19053 4.21672 4.22419 4.23907 4.24968 4.25535 4.25788 4.26305 4.26663 4.28842 4.30239 4.31370 4.32006 4.33115 4.33771 4.34578 4.35461 4.36259 4.37773 4.38432 4.39916 4.40581 4.41174 4.41454 4.41712 4.43564 4.44649 4.44808 4.46946 4.47635 4.48023 4.49798 4.50056 4.50979 4.52082 4.53377 4.54122 4.54980 4.56058 4.58354 4.59491 4.60034 4.61383 4.62736 4.63304 4.64427 4.65250 4.65836 4.66533 4.68266 4.69465 4.69968 4.70559 4.71322 4.71731 4.72362 4.73154 4.74054 4.74809 4.75032 4.76108 4.76397 4.76887 4.77939 4.78417 4.79518 4.79820 4.80656 4.82694 4.83221 4.84121 4.84673 4.85460 4.86409 4.87252 4.88379 4.89142 4.90396 4.90472 4.91966 4.93384 4.93450 4.95134 4.97469 4.98991 4.99870 5.03940 5.04625 5.05559 5.09023 5.10685 5.13084 5.13620 5.14820 5.16064 5.16430 5.17843 5.18065 5.19156 5.19657 5.21776 5.26652 5.34703 5.38911 5.41829 5.43183 5.43536 5.47080 5.48902 5.49447 5.49788 5.52364 5.53978 5.55668 5.58164 5.59791 5.61536 5.62563 5.65999 5.68556 5.69001 5.69088 5.72192 5.72741 5.73802 5.74865 5.76622 5.79251 5.80665 5.81576 5.82714 5.84815 5.85465 5.86546 5.96597 6.15726 6.29731 6.31265 6.42021 6.45553 6.46013 6.46229 6.49412 6.50099 6.51146 6.53140 6.53808 6.54802 6.56959 6.58893 6.59193 6.60139 6.60283 6.60883 6.62041 6.62441 6.63327 6.63527 6.64497 6.64808 6.66929 6.67489 6.68777 6.69581 6.69999 6.71786 6.72085 6.73712 6.75187 6.77160 6.78735 6.79839 6.80084 6.81987 6.83753 6.84924 6.85708 6.87747 6.90019 6.91447 6.96606 6.98797 7.05699 7.09205 7.15955 7.16061 7.18033 7.18289 7.18574 7.19920 7.20750 7.21279 7.23901 7.26163 7.27012 7.27558 7.29873 7.30510 7.31465 7.31796 7.32963 7.33809 7.38094 7.38292 7.39087 7.41024 7.42252 7.43223 7.44463 7.45836 7.47395 7.48048 7.49550 7.49784 7.52345 7.56306 7.58842 7.61497 7.62707 7.63028 7.63403 7.66143 7.67878 7.69287 7.69506 7.70364 7.71777 7.74028 7.76517 7.77751 7.79118 7.79465 7.80005 7.81272 7.83910 7.84527 7.85252 7.86096 7.86720 7.91789 7.95998 7.97963 8.00394 8.01619 8.01833 8.05319 8.08386 8.11460 8.11970 8.15614 8.18338 8.25016 8.26817 8.29026 8.36145 8.39668 8.42915 8.45106 8.51377 8.57096 8.58895 8.62078 8.69398 8.88958 8.90162 8.94279 9.01658 9.04673 9.09129 9.15671 10.38961 10.51933 10.72856 11.20120 11.52047 14.40344 14.41141 14.44000 14.44386 14.66117 14.67053 14.76106 14.77252 15.03636 15.04578 17.50667 17.51958 17.92159 17.93494 17.95830 17.97278 19.29205 19.30832 19.31074 19.32978 19.34436 19.34532 19.35329 19.35645 19.35802 19.36456 19.37468 19.39498 19.40076 19.41457 19.42355 19.44654 19.45596 19.46318 19.46433 19.47009 19.62723 19.68386 19.80580 19.85099 19.87507 24.16997 24.17219 24.29647 24.32465 24.38816 24.41517 24.42293 24.51619 24.53464 24.83514 24.88426 24.93019 25.12262 25.37343 25.57089 36.35833 50.43058 50.43362 66.97452 67.02110 67.04782 67.05357 67.06246 189.58035 189.58542 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 40 41 S S F F F F F O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.350060 -0.316303 -0.458937 -0.493903 -0.477604 -0.480897 -0.442854 -0.743011 -0.720103 -1.362291 -0.401219 -0.224730 0.816418 0.735552 0.816877 -0.471572 -0.502708 -0.040914 -0.016647 0.204341 0.225668 1.759079 0.826331 -0.370233 -0.416567 0.175210 0.191581 0.178325 0.156989 0.155566 0.154942 0.155633 0.154272 0.168266 0.220171 0.187772 0.203474 0.201218 0.205089 0.191117 0.206664 -0.00000 2.7848 -7.6475 -2.8266 8.6157 -142.9426 -167.6322 -160.8551 2.0538 4.6381 9.1580 14.2007 -10.4889 -3.7118 2.0538 4.6381 9.1580 27.9103 -20.5737 -3.9105 -13.4682 -56.3866 -75.0510 -7.6766 17.0102 -6.9077 -9.9563 -5780.5491 -4457.3707 -1274.2156 41.3786 -82.6089 33.4170 47.1050 -6.3311 42.6613 -1704.3655 -1255.6630 -900.2815 173.6856 93.6202 5.5289 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-02-25T00:00:00.000 0 Single Point dithiopyrCONF33 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2082.6293704 RMSD=3.447e-09 Dipole=-0.6973667,3.1802245,-0.9432191 Quadrupole=10.0819354,-7.3181701,-2.7637653,-1.3510475,-5.1808858,-6.3594788 PG=C01 [X(C15H16F5N1O2S2)] 0 2.9020594684 1.0176464694 -1.7829389006 0 -3.2656219953 1.2584249294 -1.2592095694 0 2.5966759971 -2.6993092445 -1.1570320666 0 3.4942310919 -1.495121054 0.4147237982 0 2.3199086068 -3.2416929896 0.9277308861 0 -2.0299646155 -3.7022096708 0.3274911831 0 -3.2309361304 -2.1625927551 -0.693828487 0 2.9218048646 1.3599109794 0.8452148322 0 -3.3627354977 0.3708859817 1.2259562498 0 0.0183634827 -2.1002082482 0.228042554 0 -0.723731071 2.837457378 1.3700996699 0 -0.2047744514 2.2124335338 0.0494441634 0 -0.1394919293 0.702244375 0.0612198812 0 1.1012155303 0.0312475361 0.0298348743 0 -1.2923274929 -0.0951888797 0.1496912626 0 -0.8068199847 4.3577578411 1.2032435059 0 0.1510629903 2.4574361915 2.5683611438 0 1.1166308376 -1.3594430356 0.1239081512 0 -1.1551963154 -1.4894666814 0.2361659967 0 2.3668498591 0.8486732572 -0.1019369414 0 -2.6856262213 0.4868611013 0.2233765511 0 2.3900528565 -2.1966217918 0.0847213978 0 -2.3795014293 -2.3857026826 0.3739814557 0 4.3873509464 2.0463027659 -1.5300319461 0 -4.9306354332 1.7574451779 -0.7064685872 0 0.7830455245 2.626801893 -0.1568025608 0 -0.8485113845 2.5361484343 -0.7702967697 0 -1.7358850387 2.4647165146 1.5555195022 0 0.1840166992 4.7836560037 1.0099737931 0 -1.2003644263 4.8250835518 2.1107931604 0 -1.4616210776 4.6332976486 0.3705281357 0 -0.2461422346 2.9027407297 3.485296074 0 0.1940259628 1.374577317 2.7167557495 0 1.175889042 2.8164656187 2.4331841133 0 -2.9413511034 -2.2089802868 1.2911306164 0 4.8116465145 2.2201184978 -2.5196359413 0 5.1044383528 1.5149691199 -0.904850613 0 4.1100060754 2.9950465106 -1.0714187121 0 -4.8530987144 2.433963238 0.1441650783 0 -5.3900962118 2.2718803927 -1.551200217 0 -5.5158425367 0.8771738636 -0.4421873937