Gaussian 16 GINC-HAMILTON32 APULGAR Optimization Mecarbam CONF1063 octanol EM64L-G16RevC.01 2-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 87 87 562 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C10H20NO5PS2)] C1[X(C10H20NO5PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 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 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.538,.118,2.1332;-3.8066,-.9256,-.1054;-1.9544,-.3446,.1082;-1.4698,.9141,-.7774;-.779,-1.338,-.3754;2.6531,-.4244,-1.299;.4341,2.4815,1.3559;2.6304,-.9166,.9144;1.6154,1.004,.0856;.3137,.2163,2.0969;.8078,1.3301,1.179;-2.1535,2.2051,-.6635;-.8292,-2.7594,-.0284;1.7336,1.9847,-1.0103;2.3245,-.1979,-.0239;-1.8707,2.9827,-1.9288;.4932,-3.3659,-.4402;3.5835,-1.5176,-1.5613;5.0113,-1.0758,-1.306;.7084,-.7648,1.8641;.5905,.4765,3.1221;-1.7615,2.7088,.2238;-3.2268,2.0319,-.5376;-1.6705,-3.2102,-.5622;-.999,-2.8604,1.0489;1.1942,1.6236,-1.8873;2.784,2.1349,-1.2625;1.3047,2.9228,-.6697;-.7981,3.1516,-2.056;-2.3686,3.9561,-1.87;-2.2515,2.4496,-2.8051;.464,-4.4459,-.2627;1.3136,-2.939,.1406;.6812,-3.1941,-1.5044;3.411,-1.7544,-2.6125;3.3062,-2.3778,-.9501;5.6963,-1.8874,-1.5728;5.2604,-.1989,-1.9113;5.1605,-.833,-.2501; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6497910/Gau-3932295.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6497910/" oldchk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G1_insectic chk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G1_insecticide #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=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 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=2,14=-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 Mecarbam CONF1063 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 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 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 1.0000000 1.0000000 1.0000000 1.0000000 (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 1 1 2 3 3 4 5 6 6 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 3 10 3 4 5 12 13 15 18 11 15 11 14 15 11 20 21 16 22 23 17 24 25 26 27 28 29 30 31 32 33 34 19 35 36 37 38 39 2.1185 1.8547 1.953 1.6136 1.6131 1.4653 1.464 1.3361 1.4593 1.2234 1.2209 1.3978 1.4754 1.3997 1.5255 1.0828 1.0933 1.5118 1.093 1.0944 1.512 1.0936 1.0953 1.0911 1.0906 1.0863 1.0932 1.095 1.0941 1.0949 1.092 1.0942 1.5162 1.0913 1.0911 1.095 1.0943 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 2 2 4 3 3 15 11 11 14 1 1 1 11 11 20 7 7 9 4 4 4 16 16 22 5 5 5 17 17 24 9 9 9 26 26 27 6 6 8 12 12 12 29 29 30 13 13 13 32 32 33 6 6 6 19 19 35 18 18 18 37 37 38 1 3 3 3 3 3 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 2 4 5 4 5 5 12 13 18 14 15 15 11 20 21 20 21 21 9 10 10 16 22 23 22 23 23 17 24 25 24 25 25 26 27 28 27 28 28 8 9 9 29 30 31 30 31 31 32 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 100.8994 110.8491 107.1721 106.1298 117.1842 118.3682 95.5683 120.2984 120.1237 117.0906 118.1757 123.655 118.1682 111.9551 108.669 104.303 114.4608 107.9636 108.9628 120.6088 120.0786 119.1704 107.5017 107.561 109.0938 112.0451 111.1713 109.3475 107.1551 108.1198 109.1476 111.9942 111.5001 108.8248 109.7176 109.905 108.0304 109.6255 110.0396 109.5013 124.8897 110.173 124.909 111.1236 109.097 110.7704 108.3582 108.8842 108.5384 109.1596 110.8147 110.6206 108.6286 108.4875 109.074 110.6044 103.5844 109.1324 111.9866 112.0044 109.1722 109.3979 110.7739 110.8435 108.4651 108.3227 108.9707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 18 18 15 15 15 14 14 15 15 11 11 11 15 15 15 11 11 14 14 1 1 20 20 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 35 35 35 36 36 36 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 3 3 3 10 10 10 4 4 4 5 5 5 12 12 12 13 13 13 15 15 18 18 18 11 11 11 11 14 14 14 14 14 14 15 15 15 15 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 2 4 5 11 20 21 12 12 12 13 13 13 16 22 23 17 24 25 8 9 19 35 36 7 10 7 10 26 27 28 26 27 28 6 8 6 8 7 9 7 9 7 9 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 39 166.7587 -64.2384 37.0115 62.3444 -65.0608 178.8279 -66.878 58.3953 -175.6789 79.7967 -45.4583 -170.5095 -158.2901 80.8737 -37.6336 -171.7486 67.3597 -50.8706 -8.0468 170.092 -80.4108 159.4347 43.2389 -14.6065 161.0641 165.0005 -19.3288 -108.3314 131.0558 11.6338 72.0397 -48.5732 -167.9952 160.6063 -21.2552 -19.7866 158.3518 56.298 -119.3961 -179.4704 4.8355 -57.9517 126.3543 -60.4273 -179.8382 60.7452 57.5428 -61.868 178.7154 -179.7644 60.8247 -58.5919 -175.8742 64.5312 -56.5723 -57.4681 -177.0627 61.8337 64.7494 -54.8453 -175.9488 -176.2188 -56.7 64.3954 -61.2321 58.2867 179.3821 61.8032 -178.678 -57.5826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 581 A 562 A 886 581 2181.9871963227 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 562 RedAO= T EigKep= 8.12D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 Berny optimization. local minimum Step number 23 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00295 0.00431 0.00560 0.00613 0.00655 0.00804 0.01019 0.01053 0.01253 0.01688 0.01938 0.03078 0.03195 0.03354 0.03608 0.05068 0.05137 0.05543 0.05581 0.05637 0.05660 0.05683 0.05712 0.05728 0.05881 0.05901 0.05952 0.06073 0.06760 0.07470 0.07626 0.08068 0.09259 0.11114 0.11240 0.11661 0.11713 0.12785 0.13539 0.13612 0.13825 0.14462 0.14892 0.15943 0.15974 0.15995 0.15999 0.16001 0.16005 0.16025 0.16043 0.16066 0.16094 0.16183 0.16308 0.16505 0.20438 0.21242 0.22007 0.22201 0.22508 0.22691 0.23076 0.24483 0.24987 0.25056 0.25380 0.25919 0.26076 0.28571 0.30205 0.30832 0.31268 0.31365 0.31825 0.34206 0.34252 0.34263 0.34287 0.34309 0.34326 0.34342 0.34354 0.34390 0.34395 0.34425 0.34435 0.34594 0.34617 0.34672 0.34681 0.34738 0.34993 0.35266 0.35546 0.36168 0.36309 0.36889 0.38724 0.40635 0.42817 0.47200 0.48391 0.48838 0.52480 0.57778 0.68930 0.91264 0.94706 1.02459 -2.38767299e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 4.01791 3.50300 3.68700 3.04051 3.03992 2.77186 2.76918 2.51624 2.76442 2.30465 2.29687 2.63582 2.79048 2.64510 2.87919 2.04251 2.06282 2.85365 2.06279 2.06474 2.85381 2.06325 2.06652 2.05813 2.05907 2.04992 2.06324 2.06746 2.06503 2.06720 2.06125 2.06500 2.86222 2.05834 2.05847 2.06732 2.06545 2.06439 1.75399 1.93271 1.86536 1.85166 2.04764 2.06626 1.67303 2.12054 2.11807 2.05250 2.07200 2.14894 2.06129 1.95812 1.88791 1.82264 1.99955 1.88625 1.90043 2.10667 2.09791 2.07625 1.87744 1.87515 1.90191 1.95690 1.94151 1.90880 1.87139 1.88528 1.90088 1.95424 1.94815 1.90204 1.91579 1.91700 1.89004 1.91402 1.91899 1.90783 2.18018 1.92722 2.17530 1.93932 1.90234 1.93394 1.89104 1.90218 1.89398 1.90262 1.93622 1.93250 1.89398 1.89288 1.90474 1.93151 1.80483 1.90106 1.95404 1.95923 1.90644 1.90485 1.93379 1.93992 1.89166 1.88953 1.90293 2.90238 -1.13139 0.63926 1.13880 -1.08357 -3.10576 -1.18362 0.99757 -3.08258 1.37839 -0.80475 -2.99415 -2.74739 1.42575 -0.64062 -2.99661 1.17744 -0.88599 -0.12896 2.98015 -1.42862 2.75927 0.73323 -0.25935 2.80869 2.83453 -0.38062 -1.95728 2.22017 0.13786 1.22962 -0.87612 -2.95843 2.78751 -0.38645 -0.40153 2.70770 0.96732 -2.10110 3.12859 0.06017 -1.03277 2.18200 -1.04729 -3.12998 1.07018 1.01057 -1.07212 3.12804 -3.12894 1.07155 -1.01148 -3.08664 1.11196 -1.00567 -1.02172 -3.10632 1.05925 1.11609 -0.96851 -3.08613 -3.08291 -1.00124 1.11748 -1.07941 1.00226 3.12099 1.07221 -3.12930 -1.01058 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00001 0.00002 -0.00000 -0.00002 -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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 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 -0.00006 0.00004 0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 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 0.00005 -0.00004 -0.00002 0.00009 0.00003 -0.00003 -0.00000 0.00004 -0.00004 -0.00000 0.00001 -0.00005 0.00004 -0.00003 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00004 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00015 0.00014 0.00016 0.00001 0.00003 0.00003 -0.00022 -0.00028 -0.00031 -0.00052 -0.00051 -0.00053 0.00074 0.00073 0.00077 0.00016 0.00018 0.00019 0.00008 0.00002 -0.00014 -0.00014 -0.00015 -0.00009 -0.00024 -0.00005 -0.00019 0.00019 0.00019 0.00019 0.00015 0.00015 0.00015 -0.00004 -0.00010 0.00001 -0.00005 0.00010 0.00024 0.00007 0.00021 0.00009 0.00023 0.00005 0.00004 0.00003 0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 -0.00007 -0.00008 -0.00007 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00005 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00006 0.00004 -0.00000 -0.00004 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00004 -0.00005 0.00009 -0.00003 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00003 -0.00005 0.00010 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00005 0.00006 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00003 0.00000 0.00003 -0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00004 -0.00009 -0.00011 -0.00012 -0.00003 0.00003 0.00002 0.00014 0.00012 0.00012 0.00010 0.00009 0.00009 0.00001 -0.00001 -0.00003 -0.00014 0.00003 0.00013 0.00014 0.00014 -0.00029 0.00004 -0.00013 0.00020 0.00026 0.00028 0.00027 0.00011 0.00012 0.00012 0.00004 0.00021 0.00020 0.00037 0.00021 -0.00011 0.00022 -0.00010 0.00025 -0.00008 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00004 0.00006 0.00004 0.00004 0.00006 0.00005 0.00005 0.00003 0.00005 0.00004 0.00002 0.00004 0.00003 0.00001 0.00003 -0.00006 0.00004 0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00004 -0.00003 -0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00003 0.00005 0.00004 -0.00004 -0.00002 0.00003 -0.00006 0.00004 -0.00004 0.00004 0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00004 -0.00003 0.00008 0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00003 -0.00000 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00010 0.00013 0.00012 -0.00007 -0.00009 -0.00009 -0.00025 -0.00024 -0.00029 -0.00038 -0.00039 -0.00041 0.00084 0.00082 0.00086 0.00017 0.00017 0.00016 -0.00006 0.00006 -0.00001 -0.00000 -0.00002 -0.00038 -0.00020 -0.00018 0.00001 0.00046 0.00046 0.00046 0.00026 0.00027 0.00027 0.00000 0.00011 0.00020 0.00031 0.00031 0.00012 0.00030 0.00011 0.00034 0.00015 0.00006 0.00005 0.00003 0.00005 0.00005 0.00003 0.00003 0.00003 0.00001 -0.00004 -0.00003 -0.00004 -0.00001 -0.00000 -0.00001 -0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 4.01785 3.50304 3.68702 3.04051 3.03995 2.77185 2.76917 2.51624 2.76442 2.30463 2.29688 2.63586 2.79045 2.64506 2.87919 2.04250 2.06281 2.85366 2.06278 2.06473 2.85380 2.06326 2.06652 2.05813 2.05906 2.04992 2.06324 2.06745 2.06503 2.06720 2.06125 2.06500 2.86221 2.05834 2.05846 2.06731 2.06545 2.06439 1.75398 1.93271 1.86533 1.85171 2.04768 2.06622 1.67301 2.12056 2.11801 2.05254 2.07196 2.14898 2.06130 1.95808 1.88790 1.82263 1.99958 1.88626 1.90044 2.10663 2.09788 2.07633 1.87746 1.87513 1.90192 1.95692 1.94151 1.90878 1.87139 1.88531 1.90088 1.95423 1.94815 1.90203 1.91578 1.91700 1.89004 1.91402 1.91900 1.90783 2.18018 1.92720 2.17532 1.93930 1.90236 1.93393 1.89104 1.90218 1.89399 1.90261 1.93621 1.93250 1.89398 1.89288 1.90475 1.93150 1.80484 1.90107 1.95403 1.95923 1.90644 1.90483 1.93379 1.93993 1.89167 1.88953 1.90294 2.90248 -1.13126 0.63938 1.13872 -1.08365 -3.10585 -1.18387 0.99733 -3.08288 1.37801 -0.80514 -2.99456 -2.74655 1.42657 -0.63976 -2.99644 1.17761 -0.88583 -0.12902 2.98021 -1.42863 2.75927 0.73322 -0.25973 2.80850 2.83434 -0.38061 -1.95683 2.22063 0.13832 1.22988 -0.87585 -2.95816 2.78751 -0.38633 -0.40132 2.70801 0.96763 -2.10097 3.12888 0.06028 -1.03243 2.18215 -1.04723 -3.12993 1.07021 1.01062 -1.07207 3.12806 -3.12891 1.07158 -1.01147 -3.08668 1.11192 -1.00571 -1.02173 -3.10632 1.05924 1.11606 -0.96853 -3.08616 -3.08289 -1.00123 1.11750 -1.07939 1.00227 3.12101 1.07222 -3.12930 -1.01056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.001716 0.000440 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.193841e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 5 6 6 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 3 10 3 4 5 12 13 15 18 11 15 11 14 15 11 20 21 16 22 23 17 24 25 26 27 28 29 30 31 32 33 34 19 35 36 37 38 39 2.1262 1.8537 1.9511 1.609 1.6087 1.4668 1.4654 1.3315 1.4629 1.2196 1.2154 1.3948 1.4767 1.3997 1.5236 1.0808 1.0916 1.5101 1.0916 1.0926 1.5102 1.0918 1.0936 1.0891 1.0896 1.0848 1.0918 1.0941 1.0928 1.0939 1.0908 1.0927 1.5146 1.0892 1.0893 1.094 1.093 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 1 1 1 2 2 4 3 3 15 11 11 14 1 1 1 11 11 20 7 7 9 4 4 4 16 16 22 5 5 5 17 17 24 9 9 9 26 26 27 6 6 8 12 12 12 29 29 30 13 13 13 32 32 33 6 6 6 19 19 35 18 18 18 37 37 38 1 3 3 3 3 3 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 2 4 5 4 5 5 12 13 18 14 15 15 11 20 21 20 21 21 9 10 10 16 22 23 22 23 23 17 24 25 24 25 25 26 27 28 27 28 28 8 9 9 29 30 31 30 31 31 32 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 100.4964 110.7363 106.8773 106.0923 117.3211 118.3882 95.8576 121.4978 121.3567 117.5994 118.717 123.1252 118.1035 112.1919 108.1691 104.4298 114.5658 108.0745 108.8864 120.7032 120.2014 118.9604 107.5695 107.4383 108.9715 112.122 111.2401 109.3664 107.2229 108.0185 108.9124 111.9696 111.621 108.9786 109.7664 109.8361 108.2912 109.6655 109.9501 109.3109 124.915 110.4214 124.6353 111.1146 108.996 110.8065 108.3488 108.9871 108.5173 109.012 110.937 110.7238 108.5169 108.4538 109.1338 110.6673 103.4093 108.9228 111.9582 112.2559 109.2307 109.1401 110.7981 111.149 108.3844 108.2621 109.0301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 18 18 15 15 15 14 14 15 15 11 11 11 15 15 15 11 11 14 14 1 1 20 20 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 35 35 35 36 36 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 3 3 3 10 10 10 4 4 4 5 5 5 12 12 12 13 13 13 15 15 18 18 18 11 11 11 11 14 14 14 14 14 14 15 15 15 15 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 2 4 5 11 20 21 12 12 12 13 13 13 16 22 23 17 24 25 8 9 19 35 36 7 10 7 10 26 27 28 26 27 28 6 8 6 8 7 9 7 9 7 9 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 166.2942 -64.8237 36.6269 65.2482 -62.0839 -177.947 -67.8165 57.1567 -176.619 78.976 -46.1087 -171.5521 -157.4138 81.6893 -36.7046 -171.6933 67.4623 -50.7636 -7.389 170.7502 -81.8538 158.0946 42.0112 -14.8594 160.9263 162.4064 -21.8079 -112.144 127.2064 7.8987 70.4518 -50.1979 -169.5056 159.7126 -22.1419 -23.0058 155.1397 55.4233 -120.3841 179.2549 3.4475 -59.1734 125.0191 -60.0052 -179.3345 61.3165 57.9016 -61.4277 179.2233 -179.2753 61.3954 -57.9536 -176.8513 63.7104 -57.6206 -58.5404 -177.9788 60.6903 63.947 -55.4913 -176.8223 -176.6376 -57.3667 64.0272 -61.8455 57.4255 178.8193 61.4334 -179.2957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0519562470 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.353657 0.000000 2.118476 1.952965 0.000000 3.018285 3.049103 1.613578 0.000000 2.998111 3.067523 1.613074 2.389718 0.000000 5.444180 6.588145 4.818183 4.365963 3.669683 0.000000 3.174829 5.632692 3.904922 3.260706 4.365420 4.518464 0.000000 4.464428 6.517329 4.690102 4.798474 3.669463 2.267627 4.070086 0.000000 3.862824 5.758313 3.816074 3.204871 3.380857 2.243714 2.278611 2.325035 0.000000 1.854661 4.809482 3.068153 3.453871 3.117954 4.173144 2.386342 2.837016 2.521899 0.000000 2.807614 5.294446 3.403099 3.031174 3.471680 3.552981 1.223374 2.905066 1.397843 1.525534 0.000000 3.543523 3.584056 2.671435 1.465333 3.811294 5.515616 3.293958 5.926322 4.026037 4.202669 3.595864 0.000000 3.667985 3.497743 2.667504 3.803403 1.463981 4.380866 5.565833 4.031516 4.489033 3.831132 4.567414 5.177208 0.000000 4.906074 6.323221 4.503123 3.385579 4.213848 2.594762 2.744846 3.595348 1.475416 3.846800 2.465452 3.908827 5.480701 0.000000 4.435230 6.174675 4.283366 4.024987 3.324858 1.336125 3.557540 1.220934 1.399696 2.951662 2.466115 5.122113 4.062817 2.466929 0.000000 4.981684 4.727272 3.902244 2.401112 4.719412 5.698180 4.043833 6.599113 4.486210 5.350765 4.423123 1.511843 6.137350 3.851057 5.598551 0.000000 4.783881 4.955408 3.926730 4.720750 2.394814 3.748926 6.117274 3.521577 4.542167 4.393300 4.977252 6.171817 1.511985 5.521993 3.682802 6.935980 0.000000 6.523395 7.555475 5.901819 5.662487 4.524432 1.459291 5.866977 2.720139 3.597794 5.203907 4.829396 6.897741 4.833609 3.998981 2.385504 7.080650 3.771379 0.000000 7.493048 8.900540 7.145238 6.800241 5.870417 2.446529 6.378888 3.259473 4.218284 5.942726 5.443549 7.906458 6.211031 4.494145 3.103784 8.013770 5.138739 1.516160 0.000000 2.428548 4.928503 3.217098 3.813183 2.748794 3.728617 3.297195 2.149170 2.667187 1.082787 2.206270 4.837294 3.150242 4.107619 2.549004 5.922904 3.481656 4.535048 5.353565 0.000000 2.374258 5.631843 4.029176 4.431974 4.171335 4.961026 2.676543 3.312926 3.247874 1.093347 2.133422 4.984852 4.734145 4.545081 3.654921 6.152256 5.240564 5.904989 6.446723 1.771224 0.000000 3.226157 4.183260 3.061726 2.075672 4.207224 5.623578 2.480712 5.736675 3.785380 3.745325 3.068342 1.093028 5.552817 3.776664 5.020480 2.172753 6.513565 7.044043 7.907853 4.566880 4.349164 0.000000 3.694363 3.044633 2.772041 2.096189 4.168229 6.417626 4.146010 6.716304 4.989168 4.771999 4.440424 1.094378 5.381843 4.983089 6.004336 2.162967 6.556222 7.747732 8.838205 5.392113 5.512215 1.784645 0.000000 4.284814 3.160959 2.956632 4.134867 2.082095 5.195827 6.364272 5.092995 5.382956 4.769565 5.457883 5.437829 1.093624 6.227068 5.032263 6.345072 2.172708 5.609662 7.053705 4.186418 5.681388 5.971712 5.468368 0.000000 3.215143 3.599849 2.850756 4.219529 2.096403 4.978405 5.539336 4.119365 4.764113 3.505400 4.565343 5.470402 1.095324 5.931542 4.391551 6.615784 2.167897 5.442121 6.697307 2.823413 4.237930 5.681439 5.604922 1.780112 0.000000 5.088796 5.889100 4.215348 2.971837 3.866523 2.582400 3.439743 4.045373 2.110387 4.316161 3.104421 3.611532 5.172940 1.091138 2.840326 3.352937 5.242130 3.960057 4.711146 4.473563 5.174362 3.790853 4.640390 5.773043 5.791184 0.000000 5.854703 7.358071 5.520725 4.451938 5.053932 2.562950 3.535180 3.751567 2.112303 4.590013 3.242422 4.974192 6.207342 1.090568 2.680856 4.777905 6.015153 3.750889 3.907890 4.742473 5.175470 4.816587 6.055149 6.993066 6.678829 1.783051 0.000000 4.878965 6.422992 4.680089 3.427016 4.752157 3.663122 2.248454 4.359851 2.085449 3.995151 2.490222 3.531973 6.103450 1.086309 3.346007 3.416484 6.345019 5.070046 5.489331 4.513730 4.568582 3.200917 4.620141 6.817501 6.458113 1.784094 1.777744 0.000000 5.224898 5.429524 4.271370 2.663144 4.793885 5.027107 3.688907 6.093321 3.876061 5.205610 4.044984 2.161508 6.249140 2.977369 5.009874 1.093237 6.837842 6.422215 7.223756 5.742316 5.991393 2.514288 3.075334 6.592884 6.769472 2.516460 3.807157 2.529039 0.000000 5.607744 5.386335 4.751991 3.354889 5.726079 6.688212 4.520617 7.515747 5.330276 6.075943 5.126598 2.137254 7.131531 4.631805 6.533631 1.094976 7.990344 8.092229 8.949902 6.760000 6.766469 2.511660 2.492848 7.318091 7.540634 4.258436 5.498596 4.000215 1.774314 0.000000 5.507446 4.593312 4.047618 2.660851 4.734679 5.880693 4.952460 6.999902 5.039701 5.966306 5.146393 2.157723 6.071716 4.395257 5.973525 1.094060 6.851659 7.164659 8.211153 6.394805 6.863039 3.079207 2.503429 6.115701 6.679682 3.660194 5.275803 4.174988 1.779428 1.776994 0.000000 5.529652 5.536759 4.775562 5.721352 3.349138 4.694422 7.113987 4.305172 5.581003 5.227433 5.963094 7.158761 2.138092 6.597201 4.643676 7.963007 1.094861 4.471336 5.755265 4.258354 5.975180 7.508589 7.460501 2.484432 2.524759 6.325372 7.048971 7.427670 7.907626 9.011099 7.834811 0.000000 4.631090 5.507366 4.172650 4.841091 2.684819 3.192085 5.624213 2.534320 3.954849 3.844821 4.422565 6.255344 2.156882 5.073814 2.926183 7.034747 1.092048 3.173264 4.385958 2.839714 4.591059 6.431217 6.766431 3.077671 2.485844 4.994324 5.465768 5.917559 6.810247 8.071115 7.100902 1.776272 0.000000 5.396905 5.219613 4.203100 4.693919 2.617655 3.406077 6.360369 3.851863 4.585249 4.973413 5.261638 6.155871 2.156062 5.307721 3.724171 6.696624 1.094179 3.352247 4.824502 4.153170 5.906412 6.618001 6.596851 2.533468 3.074694 4.860020 5.733963 6.205052 6.539200 7.782065 6.491811 1.776429 1.780662 0.000000 7.107718 7.685484 6.178705 5.857495 4.768022 2.017033 6.523204 3.708180 4.255860 5.971175 5.537658 7.102127 5.066183 4.400158 3.210008 7.127596 3.978584 1.091251 2.174496 5.321945 6.768850 7.397243 7.918393 5.669630 5.837599 4.104945 4.164395 5.485189 6.488054 8.158678 7.055019 4.631444 3.658114 3.279093 0.000000 6.261089 7.308555 5.738197 5.803128 4.254434 2.088964 6.097401 2.463321 3.920123 4.996784 4.952041 7.133991 4.253963 4.637646 2.563874 7.516125 3.024769 1.091109 2.174607 4.155677 5.666031 7.275487 7.892729 5.060722 4.771146 4.620570 4.553498 5.672819 6.974414 8.553789 7.591565 3.581564 2.339859 2.804332 1.778595 0.000000 8.371982 9.663533 7.983598 7.735204 6.607925 3.387667 7.440035 4.065486 5.269110 6.845702 6.466911 8.899165 6.762143 5.568851 4.077076 9.005714 5.526344 2.144887 1.094996 6.160442 7.327891 8.942653 9.800680 7.552512 7.255830 5.717920 4.975601 6.575677 8.234197 9.963767 9.137522 5.969819 4.821756 5.182963 2.514249 2.518072 0.000000 7.916819 9.273633 7.493464 6.915175 6.334857 2.687726 6.414966 3.926405 4.326710 6.380227 5.631406 7.893217 6.869014 4.244782 3.490255 7.808643 5.909265 2.161718 1.094259 5.940877 6.899159 7.894331 8.882317 7.676261 7.417987 4.456023 3.464168 5.189832 6.924767 8.687186 8.015065 6.615085 5.224470 5.486841 2.516231 3.080586 1.776353 0.000000 7.173188 8.968831 7.140630 6.876899 5.962265 2.748577 5.992008 2.786528 4.006895 5.486438 5.066287 7.930777 6.295735 4.501265 2.915124 8.174094 5.313698 2.162159 1.093688 4.929085 5.828482 7.789984 8.867788 7.239572 6.613469 4.944435 3.934680 5.399071 7.392167 9.069056 8.499490 5.925382 4.403028 5.216538 3.080747 2.512902 1.774298 1.780916 0.000000 C10H20NO5PS2 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 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8332,.2389,1.897;3.5413,1.4807,-.7083;1.8687,.6176,-.187;1.4899,-.7643,-.9289;.4812,1.3651,-.5304;-2.8349,-.1684,-.8746;.2135,-2.4683,1.5408;-2.5825,.4783,1.2842;-1.3768,-1.302,.3994;.0412,-.1673,2.1491;-.3769,-1.4105,1.3702;2.3977,-1.9126,-.8615;.3315,2.7964,-.2613;-1.4773,-2.3649,-.619;-2.293,-.2453,.3443;2.077,-2.815,-2.0313;-1.1215,3.1442,-.4934;-3.9697,.7337,-1.0416;-5.247,.081,-.5506;-.5478,.7155,1.9344;-.0365,-.3955,3.2156;2.2304,-2.4093,.0977;3.431,-1.5553,-.9095;.9961,3.341,-.9378;.6333,3.0012,.7715;-1.1402,-1.9832,-1.584;-2.5104,-2.7047,-.7002;-.847,-3.1921,-.305;1.0434,-3.1681,-1.9848;2.7404,-3.6857,-2.0045;2.2297,-2.2904,-2.9792;-1.2562,4.224,-.3726;-1.7632,2.6301,.2252;-1.4268,2.8678,-1.5071;-3.9931,.9198,-2.1167;-3.7623,1.6696,-.5204;-6.0942,.7465,-.7466;-5.4231,-.8662,-1.0695;-5.1992,-.1068,.5258; 0.4034341 0.2221974 0.1904279 -88.87093 -88.81789 -77.19700 -19.18198 -19.16637 -19.16438 -19.12569 -19.12474 -14.38044 -10.34986 -10.31178 -10.23361 -10.23061 -10.22995 -10.22170 -10.20105 -10.16318 -10.16110 -10.16091 -7.95726 -7.90568 -6.67935 -5.92103 -5.91741 -5.91107 -5.87008 -5.86247 -5.86211 -4.84139 -4.84114 -4.83944 -1.13368 -1.08760 -1.07405 -1.04418 -1.04054 -0.95727 -0.81966 -0.78683 -0.77821 -0.75864 -0.74376 -0.72207 -0.69671 -0.66951 -0.65109 -0.62206 -0.61988 -0.57234 -0.55721 -0.53509 -0.52723 -0.51867 -0.51042 -0.49690 -0.49074 -0.47901 -0.47131 -0.46802 -0.45810 -0.44548 -0.43896 -0.43245 -0.42784 -0.41646 -0.41348 -0.40798 -0.39647 -0.39520 -0.38792 -0.38368 -0.38305 -0.38133 -0.36864 -0.36275 -0.35301 -0.34959 -0.34478 -0.32156 -0.31753 -0.31088 -0.30890 -0.29525 -0.28681 -0.27626 -0.25705 -0.25041 -0.05340 -0.01931 -0.00464 0.00516 0.01112 0.01370 0.01552 0.01820 0.02723 0.02802 0.03219 0.03746 0.03966 0.04094 0.04926 0.05150 0.05522 0.06060 0.06348 0.06405 0.06786 0.07014 0.07476 0.08219 0.08359 0.08797 0.08992 0.09251 0.09341 0.09860 0.10082 0.10400 0.10726 0.10901 0.11366 0.11497 0.11947 0.12577 0.13038 0.13156 0.13389 0.13884 0.14222 0.14358 0.14470 0.14963 0.15478 0.15725 0.16027 0.16533 0.16914 0.17097 0.17503 0.17804 0.18214 0.18401 0.18727 0.18923 0.19316 0.19950 0.20057 0.20391 0.20689 0.21125 0.21447 0.21537 0.21768 0.22056 0.22566 0.22633 0.22956 0.23195 0.23477 0.23885 0.24303 0.24787 0.25316 0.25772 0.26010 0.26052 0.26489 0.26871 0.27169 0.27952 0.28009 0.28367 0.29079 0.29793 0.29902 0.30115 0.30444 0.30976 0.31287 0.32501 0.32801 0.33028 0.33364 0.34197 0.34270 0.34459 0.34911 0.35199 0.35504 0.35784 0.36039 0.36471 0.36973 0.37492 0.37521 0.38465 0.38984 0.39858 0.40212 0.40618 0.41275 0.41635 0.42047 0.42525 0.43125 0.43450 0.44016 0.44621 0.46191 0.47028 0.47620 0.47836 0.49509 0.49965 0.51906 0.52483 0.53096 0.53242 0.53660 0.54636 0.54783 0.56417 0.56564 0.57367 0.57441 0.58330 0.59221 0.60251 0.60969 0.61497 0.62085 0.62782 0.63826 0.63965 0.64956 0.65032 0.65605 0.65842 0.66155 0.67078 0.67743 0.68304 0.69272 0.69454 0.70322 0.70768 0.71176 0.71558 0.72181 0.72388 0.72936 0.73444 0.73707 0.74301 0.74590 0.75172 0.76138 0.76368 0.76555 0.77831 0.78793 0.79726 0.80507 0.81175 0.82313 0.83865 0.85295 0.86317 0.87036 0.87506 0.87774 0.88806 0.89858 0.90630 0.92123 0.92924 0.94324 0.95030 0.95471 0.96372 0.97766 0.98656 0.99518 1.00111 1.00920 1.03543 1.03754 1.04580 1.05483 1.07316 1.07816 1.08963 1.10828 1.11978 1.13199 1.14971 1.16588 1.16815 1.18818 1.19964 1.20809 1.21197 1.22512 1.23562 1.24998 1.25401 1.26711 1.27206 1.28821 1.29063 1.29961 1.31433 1.31754 1.32880 1.33913 1.35756 1.36753 1.37868 1.38531 1.39053 1.39973 1.44405 1.46018 1.47377 1.47522 1.48195 1.49020 1.50766 1.51284 1.52537 1.53518 1.53729 1.54625 1.55770 1.56125 1.56234 1.57435 1.58149 1.58559 1.59301 1.60176 1.61111 1.61394 1.62312 1.62602 1.64175 1.64499 1.65278 1.65307 1.65987 1.66762 1.67097 1.67657 1.68200 1.68884 1.69335 1.69732 1.70696 1.72515 1.73287 1.73968 1.74552 1.75193 1.75763 1.77857 1.78107 1.79679 1.80091 1.80710 1.81894 1.82215 1.83469 1.84321 1.84847 1.86185 1.87180 1.87574 1.88071 1.88534 1.90719 1.91527 1.93955 1.94834 1.96827 1.97944 1.99011 2.00667 2.01856 2.04210 2.04286 2.06568 2.07351 2.08464 2.09365 2.09962 2.11560 2.12468 2.13493 2.14685 2.16508 2.18671 2.19598 2.20806 2.22501 2.24471 2.26388 2.28781 2.30135 2.30302 2.33782 2.34099 2.35092 2.36664 2.44526 2.45889 2.47065 2.47309 2.48591 2.48924 2.49090 2.50202 2.51212 2.51273 2.52346 2.53729 2.55673 2.56520 2.57166 2.58659 2.59399 2.59906 2.60265 2.60875 2.61426 2.62579 2.63171 2.65198 2.65719 2.66140 2.67916 2.68491 2.69411 2.70816 2.72007 2.73157 2.73882 2.75802 2.78728 2.79694 2.81408 2.82591 2.83371 2.83935 2.85589 2.86728 2.87765 2.88214 2.89254 2.90165 2.90805 2.91439 2.93455 2.94118 2.95599 2.96037 2.96161 2.99765 3.02133 3.02400 3.06387 3.07389 3.10263 3.11625 3.11860 3.16775 3.21378 3.22379 3.25827 3.26415 3.28983 3.30730 3.31489 3.35511 3.36801 3.42101 3.44388 3.47628 3.57982 3.58384 3.67169 3.77274 3.77762 3.80047 3.81379 3.81448 3.81864 3.82207 3.82888 3.82978 3.83346 3.83803 3.85052 3.89013 3.93625 3.99469 4.00431 4.00886 4.04682 4.14002 4.15634 4.23159 4.23937 4.25009 4.84205 4.92465 5.07926 5.08486 5.11516 5.13179 5.16160 5.18745 5.20298 5.22743 5.25534 5.41836 5.44862 5.54048 5.67339 5.83257 5.88645 7.17809 7.93609 7.98111 13.92494 14.00540 14.05234 17.34675 17.35517 17.37181 17.43856 17.48929 17.51927 23.82130 23.82273 23.85452 23.87023 23.87872 23.89731 23.96248 23.97991 23.98231 24.01057 35.55920 49.91314 49.91911 49.93402 50.02198 50.03099 163.31450 189.12870 189.17623 1-A. -7.0364 0.1218 -2.3489 7.4191 -138.0672 -130.3813 -139.0126 -9.7804 7.0500 7.0075 -2.2468 5.4391 -3.1922 -9.7804 7.0500 7.0075 -153.9255 23.0886 6.0395 -24.2224 -39.9222 -38.5232 -16.0936 -1.2708 -33.3036 20.6749 -4814.7909 -2274.3773 -1234.9498 -195.5981 141.9019 -56.8738 68.4697 18.1802 0.6868 -1198.5205 -1076.1447 -639.9367 -3.1120 -9.4893 -16.5289 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5509,.1204,2.1397;-3.8389,-.92,-.0847;-1.9818,-.3551,.1127;-1.4917,.8944,-.7746;-.8214,-1.3613,-.3657;2.6591,-.4049,-1.2711;.4559,2.4691,1.4256;2.672,-.8694,.9395;1.6174,1.0211,.1125;.3009,.1845,2.0852;.8118,1.3226,1.2105;-2.1599,2.1979,-.6977;-.8484,-2.7819,-.0073;1.7607,2.0263,-.9597;2.3444,-.1698,.0012;-1.8659,2.9373,-1.9811;.4728,-3.376,-.4342;3.5935,-1.4959,-1.5477;5.0237,-1.0376,-1.3515;.664,-.7945,1.8062;.5964,.3906,3.1157;-1.7633,2.7178,.1764;-3.2334,2.0397,-.569;-1.6908,-3.2449,-.525;-1.0009,-2.8724,1.0718;1.2804,1.6664,-1.8686;2.8166,2.2134,-1.1525;1.2878,2.9453,-.6302;-.792,3.083,-2.1139;-2.3448,3.9203,-1.9435;-2.2599,2.392,-2.8422;.4626,-4.4508,-.2309;1.2989,-2.9267,.1185;.6355,-3.228,-1.5046;3.3858,-1.7491,-2.5865;3.342,-2.3456,-.9141;5.7018,-1.8523,-1.6221;5.2465,-.1777,-1.9885;5.2117,-.7674,-.3099; 0.000000 3.356332 0.000000 2.126186 1.951078 0.000000 3.015926 3.045839 1.608967 0.000000 3.000760 3.062507 1.608658 2.388484 0.000000 5.443707 6.625497 4.843106 4.377710 3.721383 0.000000 3.170743 5.675519 3.955024 3.333695 4.417228 4.515068 0.000000 4.500341 6.591149 4.754602 4.835919 3.761581 2.258968 4.036442 0.000000 3.867732 5.794636 3.853367 3.235682 3.442731 2.243403 2.273754 2.317417 0.000000 1.853708 4.802713 3.064786 3.449042 3.107436 4.144104 2.382884 2.836480 2.514930 0.000000 2.809115 5.323059 3.438596 3.070799 3.514932 3.543288 1.219567 2.887690 1.394815 1.523600 0.000000 3.569021 3.593840 2.684467 1.466803 3.817060 5.506986 3.380017 5.952892 4.038522 4.225388 3.638453 0.000000 3.677821 3.523645 2.681129 3.810283 1.465387 4.421572 5.597060 4.116694 4.534048 3.807790 4.591941 5.195737 0.000000 4.919913 6.387555 4.563679 3.448667 4.300663 2.610516 2.754672 3.580940 1.476657 3.846392 2.470890 3.933090 5.552763 0.000000 4.453209 6.229231 4.331631 4.055911 3.402452 1.331535 3.543879 1.215449 1.399727 2.940205 2.457348 5.136524 4.125183 2.467197 0.000000 5.001557 4.729449 3.903524 2.401900 4.709435 5.670138 4.149177 6.604113 4.493152 5.367289 4.468044 1.510086 6.135247 3.876217 5.595592 0.000000 4.790054 4.974398 3.930595 4.712894 2.395506 3.782578 6.133786 3.606440 4.576383 4.365112 4.989594 6.169988 1.510169 5.578451 3.737905 6.907966 0.000000 6.532565 7.596897 5.928115 5.671968 4.572397 1.462867 5.865672 2.725433 3.605077 5.182989 4.825905 6.889806 4.874129 4.013871 2.391193 7.046067 3.809641 0.000000 7.533618 8.953477 7.189383 6.820308 5.936524 2.449097 6.393261 3.287539 4.240802 5.967412 5.465759 7.905763 6.271484 4.493153 3.124342 7.978928 5.198148 1.514621 0.000000 2.419502 4.885393 3.171976 3.762999 2.691623 3.688125 3.292271 2.188342 2.659760 1.080850 2.204280 4.816506 3.086389 4.100014 2.544058 5.888189 3.423432 4.508075 5.388668 0.000000 2.374089 5.624152 4.027540 4.443887 4.147167 4.912376 2.682582 3.260574 3.234101 1.091595 2.131885 5.040384 4.680246 4.543145 3.615209 6.206925 5.177209 5.855645 6.449565 1.767381 0.000000 3.262881 4.196336 3.081318 2.074296 4.221373 5.603949 2.558785 5.755229 3.783135 3.784435 3.105968 1.091580 5.578319 3.766594 5.024183 2.171037 6.519711 7.030183 7.905765 4.569948 4.429852 0.000000 3.721797 3.059582 2.786833 2.094600 4.174453 6.418001 4.215856 6.753700 5.003207 4.793496 4.477049 1.092613 5.408535 5.009295 6.026523 2.160934 6.563811 7.750180 8.846575 5.372527 5.564483 1.782231 0.000000 4.294838 3.195908 2.973615 4.151652 2.080684 5.248266 6.408031 5.178978 5.435962 4.747782 5.489702 5.465757 1.091827 6.315624 5.100592 6.353831 2.169425 5.659385 7.116194 4.121187 5.630499 6.004265 5.505395 0.000000 3.224825 3.633650 2.866834 4.223624 2.093328 4.997399 5.547852 4.185669 4.789105 3.473705 4.571976 5.493851 1.093555 5.979186 4.431881 6.619765 2.166445 5.464926 6.748021 2.762053 4.168408 5.712539 5.639602 1.778917 0.000000 5.145146 6.006502 4.318971 3.078494 3.980324 2.558938 3.489340 4.031458 2.110562 4.334475 3.133388 3.672761 5.271002 1.089117 2.828403 3.395130 5.304234 3.931160 4.646676 4.465421 5.190205 3.814594 4.711896 5.895237 5.869469 0.000000 5.856164 7.433303 5.587746 4.521547 5.160703 2.625690 3.504969 3.728456 2.111806 4.574701 3.224345 4.997341 6.300562 1.089613 2.689542 4.810079 6.103319 3.810368 3.934424 4.736586 5.144840 4.795429 6.080548 7.106604 6.736956 1.781055 0.000000 4.869398 6.443650 4.704780 3.457256 4.802656 3.676262 2.268319 4.351139 2.088709 3.996175 2.499582 3.528467 6.144296 1.084770 3.349484 3.430855 6.376592 5.087490 5.508231 4.506835 4.586561 3.164122 4.611366 6.870362 6.479254 1.780202 1.773620 0.000000 5.238936 5.424477 4.265448 2.659569 4.775903 4.978598 3.802937 6.078252 3.874744 5.218076 4.089341 2.158771 6.232081 2.994156 4.989184 1.091818 6.792627 6.365586 7.168244 5.702864 6.043631 2.514382 3.071688 6.586002 6.757180 2.522274 3.834458 2.558504 0.000000 5.634037 5.395878 4.758016 3.354092 5.718868 6.648196 4.615290 7.511444 5.322719 6.098042 5.163288 2.133739 7.134981 4.627059 6.519165 1.094052 7.965675 8.047095 8.900895 6.733690 6.834091 2.505603 2.493048 7.333498 7.552391 4.269351 5.493588 3.983849 1.772309 0.000000 5.521142 4.589846 4.044215 2.666104 4.721240 5.872653 5.059245 7.018743 5.063913 5.975828 5.196464 2.155652 6.066244 4.454472 5.987306 1.092769 6.821725 7.145254 8.187525 6.349121 6.903688 3.076483 2.497885 6.121173 6.679742 3.742718 5.353346 4.217251 1.778364 1.774960 0.000000 5.528922 5.566912 4.781979 5.717165 3.348362 4.719770 7.115327 4.367771 5.602949 5.184257 5.960778 7.162431 2.133916 6.645942 4.682067 7.941601 1.093917 4.501991 5.806038 4.190286 5.886907 7.517213 7.476698 2.485446 2.515964 6.385174 7.127560 7.452663 7.866255 8.993827 7.813766 0.000000 4.635893 5.519537 4.168477 4.815203 2.679666 3.184438 5.615458 2.606118 3.960639 3.813658 4.414300 6.236299 2.155839 5.089969 2.950796 6.986489 1.090767 3.176212 4.427633 2.792460 4.525591 6.421895 6.758678 3.074674 2.490209 5.004505 5.508114 5.919535 6.743319 8.025554 7.051224 1.773222 0.000000 5.410383 5.230932 4.209357 4.695927 2.627518 3.481321 6.408905 3.960298 4.651198 4.964247 5.301869 6.156727 2.154677 5.400923 3.813148 6.670417 1.092750 3.428115 4.906964 4.108996 5.868722 6.628076 6.602398 2.524110 3.072780 4.950045 5.872805 6.268888 6.499036 7.757043 6.461925 1.774127 1.779114 0.000000 7.085437 7.690454 6.167680 5.836261 4.773170 2.016291 6.517249 3.703573 4.252764 5.922916 5.520690 7.064169 5.064335 4.420574 3.205448 7.064717 3.970479 1.089227 2.171240 5.255058 6.698815 7.355306 7.889214 5.679689 5.821385 4.076068 4.252319 5.501496 6.405298 8.086771 7.006343 4.625271 3.613669 3.304836 0.000000 6.272739 7.367882 5.775748 5.820832 4.313189 2.088078 6.081479 2.462495 3.919518 4.964455 4.936709 7.138745 4.309542 4.649299 2.562582 7.494664 3.086180 1.089295 2.174947 4.120399 5.591420 7.272625 7.911117 5.127303 4.804436 4.610564 4.595332 5.682747 6.928179 8.524111 7.585777 3.631789 2.361809 2.907371 1.776112 0.000000 8.405033 9.708653 8.018046 7.746594 6.661235 3.387639 7.448625 4.087520 5.286537 6.860243 6.481942 8.891907 6.810064 5.569102 4.091194 8.963244 5.574540 2.139492 1.093976 6.184815 7.317269 8.935784 9.802778 7.602202 7.295525 5.656073 5.007461 6.594249 8.171253 9.908272 9.104492 6.011437 4.854838 5.251131 2.510884 2.512620 0.000000 7.958369 9.312352 7.529605 6.930146 6.391709 2.694578 6.450674 3.959776 4.361364 6.417582 5.670173 7.884515 6.917711 4.250563 3.518653 7.764682 5.952559 2.159708 1.092991 5.981600 6.928129 7.887223 8.879222 7.724988 7.460373 4.375573 3.510093 5.222024 6.863855 8.626925 7.979904 6.650877 5.251618 5.549772 2.507831 3.079109 1.773596 0.000000 7.247154 9.054664 7.217687 6.921957 6.062516 2.751540 6.008661 2.832212 4.036833 5.546041 5.102804 7.955167 6.393298 4.487415 2.945356 8.161536 5.410844 2.163661 1.092427 5.015979 5.863129 7.812412 8.903166 7.336789 6.703482 4.879392 3.915562 5.411452 7.356993 9.041236 8.498220 6.010617 4.489515 5.331386 3.079085 2.520193 1.771773 1.779516 0.000000 C10H20NO5PS2 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 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8393,.2004,1.8989;3.5997,1.4141,-.6881;1.9,.5964,-.1892;1.4898,-.7686,-.9356;.5413,1.3861,-.5329;-2.8406,-.1315,-.862;.1418,-2.4611,1.6005;-2.613,.4741,1.3024;-1.4047,-1.2919,.4125;.0311,-.1394,2.1258;-.4149,-1.3967,1.3897;2.3569,-1.9513,-.9012;.3973,2.8161,-.247;-1.5399,-2.3772,-.5797;-2.3165,-.2313,.358;2.003,-2.8107,-2.0913;-1.0472,3.1789,-.4973;-3.963,.7889,-1.0442;-5.2622,.1391,-.6153;-.5157,.7544,1.8605;-.08,-.3168,3.1971;2.1736,-2.4638,.045;3.3999,-1.6284,-.9422;1.0756,3.3622,-.9056;.6849,3.0006,.7918;-1.2548,-2.0125,-1.5655;-2.5704,-2.7304,-.6032;-.888,-3.1921,-.2837;.957,-3.1217,-2.0548;2.6295,-3.7076,-2.0817;2.1816,-2.2726,-3.0255;-1.1757,4.2547,-.3464;-1.7068,2.6511,.1927;-1.3345,2.9367,-1.5234;-3.9462,.9993,-2.1127;-3.7598,1.707,-.4944;-6.0902,.8249,-.8175;-5.4362,-.7852,-1.1722;-5.2566,-.085,.4539; 0.4007932 0.2196316 0.1889936 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= 572 572 572 572 572 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 562 RedAO= T EigKep= 8.24D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 572 572 572 572 572 MxSgAt= 39 MxSgA2= 39. 1 -2.76832687e+00 4.79241699e-02 -9.24141018e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000127050 0.000294901 0.001631963 0.001144861 0.000368679 0.000305390 0.001281178 -0.000465302 -0.004098498 -0.001585832 -0.001462754 0.002422059 -0.002491196 0.000570197 0.001416184 -0.001136308 -0.000018344 0.004670566 0.002688059 -0.005736821 -0.000333910 -0.001394606 0.005465546 -0.006996223 -0.000721016 -0.000218111 0.001859524 0.001125573 0.000482985 -0.000318754 -0.001265782 0.003118056 0.000416103 -0.000415739 0.002100553 -0.000644306 0.000717568 -0.002275546 -0.000124025 0.000124928 0.000990046 -0.001299101 0.001192204 -0.003190061 0.003515504 0.000196972 -0.000053191 -0.000174774 0.000022022 0.000166031 0.000003375 0.001515148 -0.002350963 -0.001260725 0.000079952 0.000409632 0.000268168 -0.001102750 0.001291289 0.000221512 -0.000323446 -0.000242895 -0.001009862 -0.000506695 -0.000440353 -0.001008137 0.001057424 0.000087758 -0.000199708 0.001005982 0.000486710 0.000345782 0.000215666 0.000338445 -0.001014118 0.000548080 0.000578263 0.000871201 -0.000939018 -0.000003540 0.000493586 0.000638452 -0.000768876 -0.000909338 -0.000971766 -0.000069986 0.000228465 0.000278181 -0.000606952 0.000017094 0.000149250 0.000417867 0.000662001 -0.000044920 0.000675488 -0.000048570 -0.000842507 -0.000684352 -0.000693967 -0.000218636 -0.000306677 0.000826658 0.000140045 0.000414277 0.001206834 0.000128208 0.001054943 -0.000790691 -0.000637591 0.000476393 0.000141566 -0.000109417 -0.000735406 0.000297468 0.000330422 -0.000157929 -0.000896297 0.006996223 0.001532229 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1962.20320816311 -1962.20320916552 -0.000001002409 -1962.20320916293 0.000000002587 -1962.20320917852 -0.000000015596 -1962.20320917865 -0.000000000122 -1962.20320917881 -0.000000000168 -1962.20320917868 0.000000000136 -1962.20320918 7 1.957216809581e+03 -8.985062247832e+03 2.890040784647e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830464247 LenY= 2830126105 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) PT163269.900S Wed Oct 2 18:30:59 2024 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 S S P O O O O O N 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 H H H H 0.138467 -0.181309 -0.221165 0.030794 0.038708 -0.027884 -0.300941 -0.289295 0.142457 -0.427633 -0.139378 -0.133102 -0.296292 -0.241348 -0.337536 -0.575729 -0.480226 -0.077334 -0.443147 0.258921 0.268447 0.214113 0.203502 0.214239 0.217921 0.196156 0.187982 0.198426 0.160433 0.170333 0.166596 0.169821 0.163732 0.169047 0.185253 0.186688 0.167558 0.159823 0.162903 -0.00000 -88.86970 -88.81732 -77.19688 -19.18135 -19.16619 -19.16407 -19.12542 -19.12394 -14.37865 -10.34860 -10.31012 -10.23418 -10.23081 -10.23070 -10.22078 -10.20130 -10.16311 -10.16150 -10.16086 -7.95596 -7.90517 -6.67918 -5.91971 -5.91613 -5.90978 -5.86955 -5.86196 -5.86161 -4.84120 -4.84099 -4.83928 -1.13511 -1.08797 -1.07519 -1.04428 -1.04204 -0.95697 -0.81899 -0.78808 -0.77922 -0.76016 -0.74356 -0.72246 -0.69613 -0.66900 -0.65228 -0.62243 -0.62084 -0.57215 -0.55760 -0.53499 -0.52793 -0.51897 -0.51073 -0.49688 -0.49086 -0.47901 -0.47194 -0.46827 -0.45919 -0.44598 -0.43917 -0.43233 -0.42775 -0.41679 -0.41437 -0.40842 -0.39663 -0.39560 -0.38842 -0.38459 -0.38360 -0.38146 -0.36889 -0.36316 -0.35340 -0.35015 -0.34447 -0.32197 -0.31841 -0.31154 -0.30885 -0.29484 -0.28590 -0.27556 -0.25676 -0.24992 -0.05142 -0.01936 -0.00359 0.00529 0.01248 0.01379 0.01536 0.01867 0.02717 0.02791 0.03220 0.03750 0.03962 0.04061 0.04919 0.05151 0.05518 0.06069 0.06325 0.06420 0.06793 0.06989 0.07472 0.08213 0.08338 0.08821 0.08971 0.09205 0.09301 0.09790 0.10058 0.10305 0.10698 0.10855 0.11318 0.11439 0.11914 0.12561 0.12967 0.13179 0.13338 0.13906 0.14039 0.14271 0.14421 0.14856 0.15448 0.15746 0.16009 0.16539 0.16810 0.17035 0.17564 0.17781 0.18122 0.18481 0.18693 0.18888 0.19269 0.19926 0.20086 0.20355 0.20606 0.21081 0.21346 0.21481 0.21868 0.22097 0.22545 0.22748 0.22984 0.23122 0.23402 0.24007 0.24326 0.24874 0.25329 0.25733 0.25874 0.26028 0.26470 0.26876 0.27204 0.27924 0.28173 0.28412 0.28976 0.29827 0.30035 0.30177 0.30378 0.30979 0.31428 0.32404 0.32936 0.32979 0.33433 0.34199 0.34231 0.34435 0.34939 0.35160 0.35458 0.35755 0.36123 0.36489 0.36995 0.37497 0.37641 0.38352 0.38815 0.39908 0.40230 0.40691 0.41352 0.41714 0.42162 0.42698 0.43215 0.43612 0.44118 0.44470 0.46215 0.46866 0.47601 0.48006 0.49194 0.49991 0.52299 0.52398 0.53137 0.53170 0.53589 0.54499 0.54841 0.56156 0.56569 0.57110 0.57501 0.58046 0.59165 0.60186 0.60869 0.61414 0.62225 0.62646 0.63800 0.63888 0.64925 0.65030 0.65750 0.65960 0.66225 0.67015 0.67550 0.68314 0.69080 0.69460 0.70098 0.70625 0.70792 0.71700 0.72076 0.72240 0.73061 0.73436 0.73636 0.74077 0.74586 0.75264 0.75798 0.76169 0.76400 0.77678 0.78762 0.79820 0.80598 0.81245 0.82601 0.83909 0.85176 0.86285 0.86864 0.87397 0.87742 0.88708 0.89831 0.90369 0.92146 0.92913 0.94239 0.94887 0.95873 0.96109 0.97954 0.98571 0.99218 0.99893 1.00722 1.03439 1.04112 1.04549 1.05309 1.07166 1.07930 1.08792 1.10741 1.11805 1.13246 1.14881 1.16386 1.17197 1.18773 1.20219 1.20568 1.21132 1.22536 1.23449 1.24997 1.25683 1.26808 1.27568 1.28598 1.29544 1.29628 1.31349 1.31427 1.33099 1.33238 1.35939 1.36876 1.37756 1.38622 1.39084 1.39773 1.43745 1.46167 1.47069 1.47444 1.48183 1.49368 1.50747 1.51058 1.52602 1.53417 1.53899 1.54592 1.55751 1.56049 1.56184 1.57380 1.58064 1.58469 1.59375 1.60137 1.60536 1.60875 1.62275 1.62725 1.64027 1.64519 1.65091 1.65357 1.65863 1.66554 1.67065 1.67653 1.67888 1.68687 1.69347 1.69866 1.70818 1.72612 1.73097 1.73960 1.74648 1.75124 1.75813 1.77515 1.78042 1.79442 1.79990 1.80748 1.81734 1.82191 1.83465 1.84221 1.84690 1.86112 1.86918 1.87309 1.88077 1.88360 1.90502 1.91390 1.94186 1.94698 1.96997 1.97886 1.98811 2.00597 2.02171 2.04312 2.04419 2.06453 2.07278 2.08611 2.09262 2.10075 2.11740 2.12407 2.13427 2.14471 2.16554 2.18595 2.19546 2.20713 2.22856 2.24282 2.26015 2.28848 2.30181 2.30344 2.34028 2.34269 2.35087 2.36695 2.44878 2.46050 2.47142 2.47599 2.48760 2.48976 2.49203 2.50254 2.51284 2.51363 2.52560 2.54076 2.55564 2.56295 2.56830 2.58767 2.59504 2.59881 2.60312 2.61018 2.61669 2.62568 2.63331 2.65331 2.65584 2.66250 2.67437 2.68050 2.69528 2.70562 2.72082 2.72721 2.73489 2.75713 2.78584 2.79747 2.81313 2.82657 2.83127 2.83490 2.85474 2.86832 2.87639 2.88229 2.89175 2.90367 2.90764 2.91302 2.93414 2.94116 2.95086 2.95739 2.96356 2.99349 3.01741 3.02126 3.06059 3.07408 3.10102 3.11586 3.12470 3.16208 3.21272 3.22712 3.25777 3.26626 3.29313 3.30895 3.31758 3.35867 3.37373 3.42483 3.44931 3.48153 3.57892 3.58838 3.67407 3.77335 3.78155 3.80678 3.81546 3.81692 3.82193 3.82404 3.83024 3.83228 3.83591 3.83889 3.85071 3.88889 3.93731 3.99087 4.00404 4.00697 4.05683 4.13635 4.15545 4.23329 4.24154 4.25171 4.84429 4.92979 5.07437 5.08329 5.12069 5.12826 5.15862 5.18582 5.19974 5.22656 5.25004 5.41307 5.44573 5.53834 5.67716 5.83192 5.88866 7.18029 7.93632 7.97964 13.92455 14.00542 14.05158 17.34706 17.35582 17.37144 17.43911 17.48728 17.51898 23.82877 23.83198 23.85818 23.87229 23.88210 23.90443 23.96488 23.98280 23.98553 24.01416 35.56053 49.91282 49.91710 49.93389 50.02404 50.03496 163.31587 189.12859 189.17461 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 S S P O O O O O N 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 H H H H 0.137457 -0.191110 -0.205610 0.020779 0.028930 -0.028925 -0.303825 -0.289360 0.146447 -0.412051 -0.140068 -0.124531 -0.296803 -0.243383 -0.334589 -0.578967 -0.477667 -0.071323 -0.449193 0.253256 0.267305 0.213674 0.202889 0.214694 0.216423 0.196699 0.187791 0.197807 0.160057 0.170722 0.166927 0.170232 0.161883 0.169673 0.185951 0.186524 0.167676 0.160544 0.163064 -0.00000 -2.80939606e+00 1.30614340e-01 -1.05571273e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.1408 0.3320 -2.6834 7.6355 -138.6339 -129.2087 -139.5970 -9.8703 7.1645 7.5725 -2.8207 6.6045 -3.7838 -9.8703 7.1645 7.5725 -159.8778 24.8019 3.1339 -22.9207 -39.1244 -39.5749 -16.0552 0.3231 -35.2072 21.0701 -4874.3389 -2264.2886 -1258.3488 -197.6042 145.1383 -56.3951 72.1391 16.4046 4.8591 -1200.5444 -1087.3891 -645.1236 -5.6851 -9.6191 -17.8067 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1962.2032092 4.96E-9 7.133E-6 -5.8860778,6.5525286,-0.6664508,-6.8785312,-5.3318623,-4.1685301 C01 [X(C10H20N1O5P1S2)] 2.5690072 -0.6136531 -1.4310582 -0.000003827 0.000001023 0.000008248 0.000004724 -0.000006563 -0.000008285 -0.000011143 -0.000006948 -0.000010748 0.000005595 0.000006079 0.000005814 0.000001239 -0.000005051 0.000002025 0.000000595 0.000001470 0.000010603 0.000009941 -0.000027131 -0.000001636 -0.000005409 0.000001866 -0.000008301 0.000024947 -0.000013299 -0.000015168 0.000004819 0.000002342 -0.000002655 -0.000033124 0.000018737 0.000009732 -0.000001056 -0.000004461 -0.000007022 0.000001244 -0.000003354 -0.000005143 -0.000007528 -0.000001541 0.000003051 -0.000002375 0.000020592 0.000012620 -0.000003976 0.000000132 -0.000005885 0.000001040 0.000000904 -0.000002192 0.000006786 -0.000004269 0.000000816 0.000000575 0.000006370 0.000007906 -0.000006142 0.000004227 0.000002667 -0.000006841 0.000000642 -0.000001818 -0.000005260 -0.000002578 -0.000005018 0.000000996 -0.000002147 -0.000003178 0.000005541 -0.000003233 -0.000001820 0.000002154 -0.000000736 -0.000004819 0.000001122 0.000002076 0.000002526 -0.000004825 0.000001157 0.000002530 0.000000376 -0.000000493 -0.000000966 -0.000002668 -0.000002328 -0.000001073 0.000000227 -0.000004522 -0.000003196 0.000001784 -0.000001516 -0.000001372 0.000003208 0.000002081 0.000000552 0.000001271 0.000000460 0.000001471 0.000003742 -0.000001323 0.000001473 0.000005704 0.000003972 0.000005338 0.000002692 0.000006738 -0.000001957 0.000000032 0.000004718 0.000006107 0.000001823 0.000002302 0.000006379 0.000001998 0.000003605 0.000002394 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5509,.1204,2.1397;-3.8389,-.92,-.0847;-1.9818,-.3551,.1127;-1.4917,.8944,-.7746;-.8214,-1.3613,-.3657;2.6592,-.4049,-1.2711;.4559,2.4691,1.4256;2.672,-.8694,.9395;1.6174,1.0211,.1125;.3009,.1845,2.0852;.8118,1.3226,1.2105;-2.1599,2.1979,-.6977;-.8484,-2.7819,-.0073;1.7607,2.0263,-.9597;2.3444,-.1698,.0012;-1.8659,2.9373,-1.9811;.4728,-3.376,-.4342;3.5935,-1.4959,-1.5477;5.0237,-1.0376,-1.3515;.664,-.7945,1.8062;.5964,.3906,3.1157;-1.7633,2.7178,.1764;-3.2334,2.0397,-.569;-1.6908,-3.2449,-.525;-1.0009,-2.8724,1.0718;1.2804,1.6664,-1.8686;2.8166,2.2134,-1.1525;1.2878,2.9453,-.6302;-.792,3.083,-2.1139;-2.3448,3.9203,-1.9435;-2.2599,2.392,-2.8422;.4626,-4.4508,-.2309;1.2989,-2.9267,.1185;.6355,-3.228,-1.5046;3.3858,-1.7491,-2.5865;3.342,-2.3456,-.9141;5.7018,-1.8523,-1.6221;5.2465,-.1777,-1.9885;5.2117,-.7674,-.3099; Gaussian 16 GINC-HAMILTON32 APULGAR Optimization Mecarbam CONF1063 octanol EM64L-G16RevC.01 111 C1[X(C10H20NO5PS2)] 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 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5509,.1204,2.1397;-3.8389,-.92,-.0847;-1.9818,-.3551,.1127;-1.4917,.8944,-.7746;-.8214,-1.3613,-.3657;2.6591,-.4049,-1.2711;.4559,2.4691,1.4256;2.672,-.8694,.9395;1.6174,1.0211,.1125;.3009,.1845,2.0852;.8118,1.3226,1.2105;-2.1599,2.1979,-.6977;-.8484,-2.7819,-.0073;1.7607,2.0263,-.9597;2.3444,-.1698,.0012;-1.8659,2.9373,-1.9811;.4728,-3.376,-.4342;3.5935,-1.4959,-1.5477;5.0237,-1.0376,-1.3515;.664,-.7945,1.8062;.5964,.3906,3.1157;-1.7633,2.7178,.1764;-3.2334,2.0397,-.569;-1.6908,-3.2449,-.525;-1.0009,-2.8724,1.0718;1.2804,1.6664,-1.8686;2.8166,2.2134,-1.1525;1.2878,2.9453,-.6302;-.792,3.083,-2.1139;-2.3448,3.9203,-1.9435;-2.2599,2.392,-2.8422;.4626,-4.4508,-.2309;1.2989,-2.9267,.1185;.6355,-3.228,-1.5046;3.3858,-1.7491,-2.5865;3.342,-2.3456,-.9141;5.7018,-1.8523,-1.6221;5.2465,-.1777,-1.9885;5.2117,-.7674,-.3099; Optimization Mecarbam CONF1063 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 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 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 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G1_insecticides/Mecarbam/neutral/gaussian/octanol/CONF1063/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 1 1 2 3 3 4 5 6 6 7 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 3 10 3 4 5 12 13 15 18 11 15 11 14 15 11 20 21 16 22 23 17 24 25 26 27 28 29 30 31 32 33 34 19 35 36 37 38 39 2.1262 1.8537 1.9511 1.609 1.6087 1.4668 1.4654 1.3315 1.4629 1.2196 1.2154 1.3948 1.4767 1.3997 1.5236 1.0808 1.0916 1.5101 1.0916 1.0926 1.5102 1.0918 1.0936 1.0891 1.0896 1.0848 1.0918 1.0941 1.0928 1.0939 1.0908 1.0927 1.5146 1.0892 1.0893 1.094 1.093 1.0924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 1 1 1 2 2 4 3 3 15 11 11 14 1 1 1 11 11 20 7 7 9 4 4 4 16 16 22 5 5 5 17 17 24 9 9 9 26 26 27 6 6 8 12 12 12 29 29 30 13 13 13 32 32 33 6 6 6 19 19 35 18 18 18 37 37 38 1 3 3 3 3 3 3 4 5 6 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 2 4 5 4 5 5 12 13 18 14 15 15 11 20 21 20 21 21 9 10 10 16 22 23 22 23 23 17 24 25 24 25 25 26 27 28 27 28 28 8 9 9 29 30 31 30 31 31 32 33 34 33 34 34 19 35 36 35 36 36 37 38 39 38 39 39 100.4964 110.7363 106.8773 106.0923 117.3211 118.3882 95.8576 121.4978 121.3567 117.5994 118.717 123.1252 118.1035 112.1919 108.1691 104.4298 114.5658 108.0745 108.8864 120.7032 120.2014 118.9604 107.5695 107.4383 108.9715 112.122 111.2401 109.3664 107.2229 108.0185 108.9124 111.9696 111.621 108.9786 109.7664 109.8361 108.2912 109.6655 109.9501 109.3109 124.915 110.4214 124.6353 111.1146 108.996 110.8065 108.3488 108.9871 108.5173 109.012 110.937 110.7238 108.5169 108.4538 109.1338 110.6673 103.4093 108.9228 111.9582 112.2559 109.2307 109.1401 110.7981 111.149 108.3844 108.2621 109.0301 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 18 18 15 15 15 14 14 15 15 11 11 11 15 15 15 11 11 14 14 1 1 20 20 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 35 35 35 36 36 36 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 3 3 3 10 10 10 4 4 4 5 5 5 12 12 12 13 13 13 15 15 18 18 18 11 11 11 11 14 14 14 14 14 14 15 15 15 15 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 2 4 5 11 20 21 12 12 12 13 13 13 16 22 23 17 24 25 8 9 19 35 36 7 10 7 10 26 27 28 26 27 28 6 8 6 8 7 9 7 9 7 9 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 37 38 39 37 38 39 37 38 39 166.2942 -64.8237 36.6269 65.2482 -62.0839 -177.947 -67.8165 57.1567 -176.619 78.976 -46.1087 -171.5521 -157.4138 81.6893 -36.7046 -171.6933 67.4623 -50.7636 -7.389 170.7502 -81.8538 158.0946 42.0112 -14.8594 160.9263 162.4064 -21.8079 -112.144 127.2064 7.8987 70.4518 -50.1979 -169.5056 159.7126 -22.1419 -23.0058 155.1397 55.4233 -120.3841 179.2549 3.4475 -59.1734 125.0191 -60.0052 -179.3345 61.3165 57.9016 -61.4277 179.2233 -179.2753 61.3954 -57.9536 -176.8513 63.7104 -57.6206 -58.5404 -177.9788 60.6903 63.947 -55.4913 -176.8223 -176.6376 -57.3667 64.0272 -61.8455 57.4255 178.8193 61.4334 -179.2957 -57.9018 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00054 0.00197 0.00254 0.00266 0.00290 0.00349 0.00442 0.00556 0.00603 0.00770 0.00918 0.00977 0.01961 0.02568 0.02976 0.04189 0.04282 0.04326 0.04335 0.04438 0.04456 0.04510 0.04531 0.04546 0.04567 0.04892 0.05159 0.06020 0.06064 0.06088 0.06366 0.06410 0.07529 0.08756 0.09030 0.09467 0.09490 0.09545 0.10481 0.10782 0.11282 0.12258 0.12328 0.12368 0.12403 0.12452 0.12467 0.12556 0.12729 0.13202 0.13246 0.13302 0.14493 0.15579 0.16504 0.16521 0.16576 0.16625 0.17100 0.17447 0.17899 0.18676 0.19636 0.20614 0.22003 0.22274 0.22922 0.23865 0.24108 0.24678 0.26319 0.26440 0.26718 0.27086 0.28136 0.28236 0.29873 0.31315 0.31686 0.32349 0.33060 0.33300 0.33472 0.33484 0.33531 0.33541 0.33586 0.33639 0.33678 0.34065 0.34096 0.34132 0.34216 0.34314 0.34348 0.34478 0.34796 0.34917 0.35239 0.35704 0.35789 0.36203 0.38898 0.44200 0.47411 0.49845 0.51649 0.78954 0.81303 0.81997 0.99624 Angle between quadratic step and forces= 82.75 degrees. 1 2 3 0.00170691 0.00000174 0.00000000 0.00000116 0.00000000 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 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 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 4.01791 3.50300 3.68700 3.04051 3.03992 2.77186 2.76918 2.51624 2.76442 2.30465 2.29687 2.63582 2.79048 2.64510 2.87919 2.04251 2.06282 2.85365 2.06279 2.06474 2.85381 2.06325 2.06652 2.05813 2.05907 2.04992 2.06324 2.06746 2.06503 2.06720 2.06125 2.06500 2.86222 2.05834 2.05847 2.06732 2.06545 2.06439 1.75399 1.93271 1.86536 1.85166 2.04764 2.06626 1.67303 2.12054 2.11807 2.05250 2.07200 2.14894 2.06129 1.95812 1.88791 1.82264 1.99955 1.88625 1.90043 2.10667 2.09791 2.07625 1.87744 1.87515 1.90191 1.95690 1.94151 1.90880 1.87139 1.88528 1.90088 1.95424 1.94815 1.90204 1.91579 1.91700 1.89004 1.91402 1.91899 1.90783 2.18018 1.92722 2.17530 1.93932 1.90234 1.93394 1.89104 1.90218 1.89398 1.90262 1.93622 1.93250 1.89398 1.89288 1.90474 1.93151 1.80483 1.90106 1.95404 1.95923 1.90644 1.90485 1.93379 1.93992 1.89166 1.88953 1.90293 2.90238 -1.13139 0.63926 1.13880 -1.08357 -3.10576 -1.18362 0.99757 -3.08258 1.37839 -0.80475 -2.99415 -2.74739 1.42575 -0.64062 -2.99661 1.17744 -0.88599 -0.12896 2.98015 -1.42862 2.75927 0.73323 -0.25935 2.80869 2.83453 -0.38062 -1.95728 2.22017 0.13786 1.22962 -0.87612 -2.95843 2.78751 -0.38645 -0.40153 2.70770 0.96732 -2.10110 3.12859 0.06017 -1.03277 2.18200 -1.04729 -3.12998 1.07018 1.01057 -1.07212 3.12804 -3.12894 1.07155 -1.01148 -3.08664 1.11196 -1.00567 -1.02172 -3.10632 1.05925 1.11609 -0.96851 -3.08613 -3.08291 -1.00124 1.11748 -1.07941 1.00226 3.12099 1.07221 -3.12930 -1.01058 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00001 0.00002 -0.00000 -0.00002 -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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 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 0.00008 0.00008 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00005 0.00001 0.00010 -0.00002 -0.00010 -0.00005 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00003 0.00005 -0.00007 0.00000 0.00006 -0.00005 -0.00002 0.00019 0.00001 0.00006 -0.00007 0.00001 0.00008 -0.00009 0.00001 -0.00004 0.00006 -0.00002 0.00006 -0.00004 -0.00005 0.00009 0.00003 -0.00013 0.00012 0.00007 -0.00002 -0.00007 0.00001 0.00005 -0.00003 -0.00002 -0.00001 0.00001 -0.00004 0.00004 0.00003 -0.00001 -0.00000 -0.00002 -0.00004 -0.00001 0.00004 -0.00002 0.00004 -0.00002 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00003 0.00000 0.00003 -0.00000 0.00000 0.00000 0.00024 0.00030 0.00026 0.00008 0.00005 -0.00001 -0.00048 -0.00043 -0.00047 -0.00022 -0.00026 -0.00030 0.00327 0.00323 0.00333 -0.00060 -0.00061 -0.00063 -0.00001 0.00001 -0.00008 -0.00007 -0.00007 -0.00077 -0.00075 -0.00037 -0.00035 -0.00029 -0.00028 -0.00030 -0.00067 -0.00065 -0.00067 0.00042 0.00044 0.00082 0.00083 0.00093 0.00092 0.00093 0.00091 0.00104 0.00102 0.00056 0.00055 0.00050 0.00047 0.00045 0.00041 0.00041 0.00039 0.00035 -0.00023 -0.00021 -0.00023 -0.00018 -0.00016 -0.00018 -0.00018 -0.00017 -0.00019 0.00000 -0.00002 0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00005 -0.00002 0.00008 0.00008 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00005 0.00001 0.00010 -0.00002 -0.00010 -0.00005 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00003 0.00005 -0.00007 0.00000 0.00006 -0.00005 -0.00002 0.00019 0.00001 0.00006 -0.00007 0.00001 0.00008 -0.00009 0.00001 -0.00004 0.00006 -0.00002 0.00006 -0.00004 -0.00005 0.00009 0.00003 -0.00013 0.00012 0.00007 -0.00002 -0.00007 0.00001 0.00005 -0.00003 -0.00002 -0.00001 0.00001 -0.00004 0.00004 0.00003 -0.00001 -0.00000 -0.00002 -0.00004 -0.00001 0.00004 -0.00002 0.00004 -0.00002 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00003 0.00000 0.00003 -0.00000 0.00000 0.00000 0.00024 0.00030 0.00026 0.00008 0.00005 -0.00001 -0.00048 -0.00043 -0.00047 -0.00022 -0.00026 -0.00030 0.00327 0.00323 0.00333 -0.00060 -0.00061 -0.00063 -0.00001 0.00001 -0.00008 -0.00007 -0.00007 -0.00077 -0.00075 -0.00037 -0.00035 -0.00029 -0.00028 -0.00030 -0.00067 -0.00065 -0.00067 0.00042 0.00044 0.00082 0.00083 0.00093 0.00092 0.00093 0.00091 0.00104 0.00102 0.00056 0.00055 0.00050 0.00047 0.00045 0.00041 0.00041 0.00039 0.00035 -0.00023 -0.00021 -0.00023 -0.00018 -0.00016 -0.00018 -0.00018 -0.00017 -0.00019 0.00000 -0.00002 0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00005 -0.00002 4.01799 3.50308 3.68699 3.04048 3.03993 2.77185 2.76917 2.51626 2.76441 2.30460 2.29687 2.63592 2.79046 2.64500 2.87914 2.04250 2.06280 2.85366 2.06276 2.06472 2.85379 2.06325 2.06651 2.05811 2.05906 2.04991 2.06325 2.06745 2.06503 2.06720 2.06125 2.06499 2.86221 2.05834 2.05845 2.06731 2.06545 2.06438 1.75396 1.93277 1.86529 1.85166 2.04770 2.06622 1.67301 2.12072 2.11809 2.05255 2.07194 2.14895 2.06137 1.95803 1.88792 1.82261 1.99961 1.88623 1.90049 2.10663 2.09786 2.07634 1.87747 1.87502 1.90203 1.95697 1.94148 1.90873 1.87140 1.88532 1.90085 1.95422 1.94814 1.90205 1.91575 1.91704 1.89007 1.91401 1.91899 1.90782 2.18014 1.92721 2.17534 1.93930 1.90238 1.93392 1.89104 1.90216 1.89401 1.90260 1.93620 1.93251 1.89398 1.89288 1.90476 1.93152 1.80483 1.90107 1.95402 1.95924 1.90643 1.90482 1.93379 1.93995 1.89166 1.88953 1.90294 2.90262 -1.13109 0.63952 1.13888 -1.08352 -3.10577 -1.18410 0.99715 -3.08305 1.37817 -0.80501 -2.99445 -2.74412 1.42898 -0.63729 -2.99722 1.17683 -0.88663 -0.12897 2.98016 -1.42870 2.75921 0.73317 -0.26012 2.80794 2.83415 -0.38097 -1.95758 2.21989 0.13756 1.22895 -0.87677 -2.95910 2.78794 -0.38601 -0.40071 2.70853 0.96825 -2.10018 3.12952 0.06108 -1.03173 2.18302 -1.04673 -3.12943 1.07068 1.01104 -1.07166 3.12844 -3.12854 1.07195 -1.01113 -3.08687 1.11174 -1.00590 -1.02190 -3.10648 1.05907 1.11590 -0.96867 -3.08632 -3.08291 -1.00126 1.11749 -1.07941 1.00224 3.12099 1.07219 -3.12935 -1.01060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.008520 0.001707 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.913516e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 581 A 562 A 562 886 581 87 87 2175.6522299251 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0512191096 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.356332 0.000000 2.126186 1.951078 0.000000 3.015926 3.045839 1.608967 0.000000 3.000760 3.062507 1.608658 2.388484 0.000000 5.443707 6.625497 4.843106 4.377710 3.721383 0.000000 3.170743 5.675519 3.955024 3.333695 4.417228 4.515068 0.000000 4.500341 6.591149 4.754602 4.835919 3.761581 2.258968 4.036442 0.000000 3.867732 5.794636 3.853367 3.235682 3.442731 2.243403 2.273754 2.317417 0.000000 1.853708 4.802713 3.064786 3.449042 3.107436 4.144104 2.382884 2.836480 2.514930 0.000000 2.809115 5.323059 3.438596 3.070799 3.514932 3.543288 1.219567 2.887690 1.394815 1.523600 0.000000 3.569021 3.593840 2.684467 1.466803 3.817060 5.506986 3.380017 5.952892 4.038522 4.225388 3.638453 0.000000 3.677821 3.523645 2.681129 3.810283 1.465387 4.421572 5.597060 4.116694 4.534048 3.807790 4.591941 5.195737 0.000000 4.919913 6.387555 4.563679 3.448667 4.300663 2.610516 2.754672 3.580940 1.476657 3.846392 2.470890 3.933090 5.552763 0.000000 4.453209 6.229231 4.331631 4.055911 3.402452 1.331535 3.543879 1.215449 1.399727 2.940205 2.457348 5.136524 4.125183 2.467197 0.000000 5.001557 4.729449 3.903524 2.401900 4.709435 5.670138 4.149177 6.604113 4.493152 5.367289 4.468044 1.510086 6.135247 3.876217 5.595592 0.000000 4.790054 4.974398 3.930595 4.712894 2.395506 3.782578 6.133786 3.606440 4.576383 4.365112 4.989594 6.169988 1.510169 5.578451 3.737905 6.907966 0.000000 6.532565 7.596897 5.928115 5.671968 4.572397 1.462867 5.865672 2.725433 3.605077 5.182989 4.825905 6.889806 4.874129 4.013871 2.391193 7.046067 3.809641 0.000000 7.533618 8.953477 7.189383 6.820308 5.936524 2.449097 6.393261 3.287539 4.240802 5.967412 5.465759 7.905763 6.271484 4.493153 3.124342 7.978928 5.198148 1.514621 0.000000 2.419502 4.885393 3.171976 3.762999 2.691623 3.688125 3.292271 2.188342 2.659760 1.080850 2.204280 4.816506 3.086389 4.100014 2.544058 5.888189 3.423432 4.508075 5.388668 0.000000 2.374089 5.624152 4.027540 4.443887 4.147167 4.912376 2.682582 3.260574 3.234101 1.091595 2.131885 5.040384 4.680246 4.543145 3.615209 6.206925 5.177209 5.855645 6.449565 1.767381 0.000000 3.262881 4.196336 3.081318 2.074296 4.221373 5.603949 2.558785 5.755229 3.783135 3.784435 3.105968 1.091580 5.578319 3.766594 5.024183 2.171037 6.519711 7.030183 7.905765 4.569948 4.429852 0.000000 3.721797 3.059582 2.786833 2.094600 4.174453 6.418001 4.215856 6.753700 5.003207 4.793496 4.477049 1.092613 5.408535 5.009295 6.026523 2.160934 6.563811 7.750180 8.846575 5.372527 5.564483 1.782231 0.000000 4.294838 3.195908 2.973615 4.151652 2.080684 5.248266 6.408031 5.178978 5.435962 4.747782 5.489702 5.465757 1.091827 6.315624 5.100592 6.353831 2.169425 5.659385 7.116194 4.121187 5.630499 6.004265 5.505395 0.000000 3.224825 3.633650 2.866834 4.223624 2.093328 4.997399 5.547852 4.185669 4.789105 3.473705 4.571976 5.493851 1.093555 5.979186 4.431881 6.619765 2.166445 5.464926 6.748021 2.762053 4.168408 5.712539 5.639602 1.778917 0.000000 5.145146 6.006502 4.318971 3.078494 3.980324 2.558938 3.489340 4.031458 2.110562 4.334475 3.133388 3.672761 5.271002 1.089117 2.828403 3.395130 5.304234 3.931160 4.646676 4.465421 5.190205 3.814594 4.711896 5.895237 5.869469 0.000000 5.856164 7.433303 5.587746 4.521547 5.160703 2.625690 3.504969 3.728456 2.111806 4.574701 3.224345 4.997341 6.300562 1.089613 2.689542 4.810079 6.103319 3.810368 3.934424 4.736586 5.144840 4.795429 6.080548 7.106604 6.736956 1.781055 0.000000 4.869398 6.443650 4.704780 3.457256 4.802656 3.676262 2.268319 4.351139 2.088709 3.996175 2.499582 3.528467 6.144296 1.084770 3.349484 3.430855 6.376592 5.087490 5.508231 4.506835 4.586561 3.164122 4.611366 6.870362 6.479254 1.780202 1.773620 0.000000 5.238936 5.424477 4.265448 2.659569 4.775903 4.978598 3.802937 6.078252 3.874744 5.218076 4.089341 2.158771 6.232081 2.994156 4.989184 1.091818 6.792627 6.365586 7.168244 5.702864 6.043631 2.514382 3.071688 6.586002 6.757180 2.522274 3.834458 2.558504 0.000000 5.634037 5.395878 4.758016 3.354092 5.718868 6.648196 4.615290 7.511444 5.322719 6.098042 5.163288 2.133739 7.134981 4.627059 6.519165 1.094052 7.965675 8.047095 8.900895 6.733690 6.834091 2.505603 2.493048 7.333498 7.552391 4.269351 5.493588 3.983849 1.772309 0.000000 5.521142 4.589846 4.044215 2.666104 4.721240 5.872653 5.059245 7.018743 5.063913 5.975828 5.196464 2.155652 6.066244 4.454472 5.987306 1.092769 6.821725 7.145254 8.187525 6.349121 6.903688 3.076483 2.497885 6.121173 6.679742 3.742718 5.353346 4.217251 1.778364 1.774960 0.000000 5.528922 5.566912 4.781979 5.717165 3.348362 4.719770 7.115327 4.367771 5.602949 5.184257 5.960778 7.162431 2.133916 6.645942 4.682067 7.941601 1.093917 4.501991 5.806038 4.190286 5.886907 7.517213 7.476698 2.485446 2.515964 6.385174 7.127560 7.452663 7.866255 8.993827 7.813766 0.000000 4.635893 5.519537 4.168477 4.815203 2.679666 3.184438 5.615458 2.606118 3.960639 3.813658 4.414300 6.236299 2.155839 5.089969 2.950796 6.986489 1.090767 3.176212 4.427633 2.792460 4.525591 6.421895 6.758678 3.074674 2.490209 5.004505 5.508114 5.919535 6.743319 8.025554 7.051224 1.773222 0.000000 5.410383 5.230932 4.209357 4.695927 2.627518 3.481321 6.408905 3.960298 4.651198 4.964247 5.301869 6.156727 2.154677 5.400923 3.813148 6.670417 1.092750 3.428115 4.906964 4.108996 5.868722 6.628076 6.602398 2.524110 3.072780 4.950045 5.872805 6.268888 6.499036 7.757043 6.461925 1.774127 1.779114 0.000000 7.085437 7.690454 6.167680 5.836261 4.773170 2.016291 6.517249 3.703573 4.252764 5.922916 5.520690 7.064169 5.064335 4.420574 3.205448 7.064717 3.970479 1.089227 2.171240 5.255058 6.698815 7.355306 7.889214 5.679689 5.821385 4.076068 4.252319 5.501496 6.405298 8.086771 7.006343 4.625271 3.613669 3.304836 0.000000 6.272739 7.367882 5.775748 5.820832 4.313189 2.088078 6.081479 2.462495 3.919518 4.964455 4.936709 7.138745 4.309542 4.649299 2.562582 7.494664 3.086180 1.089295 2.174947 4.120399 5.591420 7.272625 7.911117 5.127303 4.804436 4.610564 4.595332 5.682747 6.928179 8.524111 7.585777 3.631789 2.361809 2.907371 1.776112 0.000000 8.405033 9.708653 8.018046 7.746594 6.661235 3.387639 7.448625 4.087520 5.286537 6.860243 6.481942 8.891907 6.810064 5.569102 4.091194 8.963244 5.574540 2.139492 1.093976 6.184815 7.317269 8.935784 9.802778 7.602202 7.295525 5.656073 5.007461 6.594249 8.171253 9.908272 9.104492 6.011437 4.854838 5.251131 2.510884 2.512620 0.000000 7.958369 9.312352 7.529605 6.930146 6.391709 2.694578 6.450674 3.959776 4.361364 6.417582 5.670173 7.884515 6.917711 4.250563 3.518653 7.764682 5.952559 2.159708 1.092991 5.981600 6.928129 7.887223 8.879222 7.724988 7.460373 4.375573 3.510093 5.222024 6.863855 8.626925 7.979904 6.650877 5.251618 5.549772 2.507831 3.079109 1.773596 0.000000 7.247154 9.054664 7.217687 6.921957 6.062516 2.751540 6.008661 2.832212 4.036833 5.546041 5.102804 7.955167 6.393298 4.487415 2.945356 8.161536 5.410844 2.163661 1.092427 5.015979 5.863129 7.812412 8.903166 7.336789 6.703482 4.879392 3.915562 5.411452 7.356993 9.041236 8.498220 6.010617 4.489515 5.331386 3.079085 2.520193 1.771773 1.779516 0.000000 C10H20NO5PS2 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 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8393,.2004,1.8989;3.5997,1.4141,-.6881;1.9,.5964,-.1892;1.4898,-.7686,-.9356;.5413,1.3861,-.5329;-2.8406,-.1315,-.862;.1418,-2.4611,1.6005;-2.613,.4741,1.3024;-1.4047,-1.2919,.4125;.0311,-.1394,2.1258;-.4149,-1.3967,1.3897;2.3569,-1.9513,-.9012;.3973,2.8161,-.247;-1.5399,-2.3772,-.5797;-2.3165,-.2313,.358;2.003,-2.8107,-2.0913;-1.0472,3.1789,-.4973;-3.963,.7889,-1.0442;-5.2622,.1391,-.6153;-.5157,.7544,1.8605;-.08,-.3168,3.1971;2.1736,-2.4638,.045;3.3999,-1.6284,-.9422;1.0756,3.3622,-.9056;.6849,3.0006,.7918;-1.2548,-2.0125,-1.5655;-2.5704,-2.7304,-.6032;-.888,-3.1921,-.2837;.957,-3.1217,-2.0548;2.6295,-3.7076,-2.0817;2.1816,-2.2726,-3.0255;-1.1757,4.2547,-.3464;-1.7068,2.6511,.1927;-1.3345,2.9367,-1.5234;-3.9462,.9993,-2.1127;-3.7598,1.707,-.4944;-6.0902,.8249,-.8175;-5.4362,-.7852,-1.1722;-5.2566,-.085,.4539; 0.4007932 0.2196316 0.1889936 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 562 RedAO= T EigKep= 8.24D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 571 568 568 570 571 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1962.20320917889 -1962.20320917884 0.000000000055 -1962.20320918 2 1.957216809942e+03 -8.985062251896e+03 2.890040788350e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830464247 LenY= 2830126105 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12071 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 810000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.13D-14 1.00D-09 XBig12= 1.91D+02 3.72D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.13D-14 1.00D-09 XBig12= 3.98D+01 9.61D-01. 117 vectors produced by pass 2 Test12= 4.13D-14 1.00D-09 XBig12= 4.51D-01 7.11D-02. 117 vectors produced by pass 3 Test12= 4.13D-14 1.00D-09 XBig12= 3.88D-03 5.46D-03. 117 vectors produced by pass 4 Test12= 4.13D-14 1.00D-09 XBig12= 2.32D-05 4.65D-04. 94 vectors produced by pass 5 Test12= 4.13D-14 1.00D-09 XBig12= 4.89D-08 1.72D-05. 36 vectors produced by pass 6 Test12= 4.13D-14 1.00D-09 XBig12= 6.71D-11 5.61D-07. 3 vectors produced by pass 7 Test12= 4.13D-14 1.00D-09 XBig12= 9.51D-14 3.08D-08. 1 vectors produced by pass 8 Test12= 4.13D-14 1.00D-09 XBig12= 1.39D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.06D-14 Solved reduced A of dimension 719 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.768 -2.706 272.131 -1.435 -5.692 261.544 321.966 1.800 291.698 -5.341 -9.663 300.621 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT67253.100S Wed Oct 2 20:56:00 2024 -88.86970 -88.81732 -77.19688 -19.18135 -19.16619 -19.16407 -19.12542 -19.12394 -14.37865 -10.34860 -10.31012 -10.23418 -10.23081 -10.23070 -10.22078 -10.20130 -10.16311 -10.16150 -10.16086 -7.95596 -7.90517 -6.67918 -5.91971 -5.91613 -5.90978 -5.86955 -5.86196 -5.86161 -4.84120 -4.84099 -4.83928 -1.13511 -1.08797 -1.07519 -1.04428 -1.04204 -0.95697 -0.81899 -0.78808 -0.77922 -0.76016 -0.74356 -0.72246 -0.69613 -0.66900 -0.65228 -0.62243 -0.62084 -0.57215 -0.55760 -0.53499 -0.52793 -0.51897 -0.51073 -0.49688 -0.49086 -0.47901 -0.47194 -0.46827 -0.45919 -0.44598 -0.43917 -0.43233 -0.42775 -0.41679 -0.41437 -0.40842 -0.39663 -0.39560 -0.38842 -0.38459 -0.38360 -0.38146 -0.36889 -0.36316 -0.35340 -0.35015 -0.34447 -0.32197 -0.31841 -0.31154 -0.30885 -0.29484 -0.28590 -0.27556 -0.25676 -0.24992 -0.05142 -0.01936 -0.00359 0.00529 0.01248 0.01379 0.01536 0.01867 0.02717 0.02791 0.03220 0.03750 0.03962 0.04061 0.04919 0.05151 0.05518 0.06069 0.06325 0.06420 0.06793 0.06989 0.07472 0.08213 0.08338 0.08821 0.08971 0.09205 0.09301 0.09790 0.10058 0.10305 0.10698 0.10855 0.11318 0.11439 0.11914 0.12561 0.12967 0.13179 0.13338 0.13906 0.14039 0.14271 0.14421 0.14856 0.15448 0.15746 0.16009 0.16539 0.16810 0.17035 0.17564 0.17781 0.18122 0.18481 0.18693 0.18888 0.19269 0.19926 0.20086 0.20355 0.20606 0.21081 0.21346 0.21481 0.21868 0.22097 0.22545 0.22748 0.22984 0.23122 0.23402 0.24007 0.24326 0.24874 0.25329 0.25733 0.25874 0.26028 0.26470 0.26876 0.27204 0.27924 0.28173 0.28412 0.28976 0.29827 0.30035 0.30177 0.30378 0.30979 0.31428 0.32404 0.32936 0.32979 0.33433 0.34199 0.34231 0.34435 0.34939 0.35160 0.35458 0.35755 0.36123 0.36489 0.36995 0.37497 0.37641 0.38352 0.38815 0.39908 0.40230 0.40691 0.41352 0.41714 0.42162 0.42698 0.43215 0.43612 0.44118 0.44470 0.46215 0.46866 0.47601 0.48006 0.49194 0.49991 0.52299 0.52398 0.53137 0.53170 0.53589 0.54499 0.54841 0.56156 0.56569 0.57110 0.57501 0.58046 0.59165 0.60186 0.60869 0.61414 0.62225 0.62646 0.63800 0.63888 0.64925 0.65030 0.65750 0.65960 0.66225 0.67015 0.67550 0.68314 0.69080 0.69460 0.70098 0.70625 0.70792 0.71700 0.72076 0.72240 0.73061 0.73436 0.73636 0.74077 0.74586 0.75264 0.75798 0.76169 0.76400 0.77678 0.78762 0.79820 0.80598 0.81245 0.82601 0.83909 0.85176 0.86285 0.86864 0.87397 0.87742 0.88708 0.89831 0.90369 0.92146 0.92913 0.94239 0.94887 0.95873 0.96109 0.97954 0.98571 0.99218 0.99893 1.00722 1.03439 1.04112 1.04549 1.05309 1.07166 1.07930 1.08792 1.10741 1.11805 1.13246 1.14881 1.16386 1.17197 1.18773 1.20219 1.20568 1.21132 1.22536 1.23449 1.24997 1.25683 1.26808 1.27568 1.28598 1.29544 1.29628 1.31349 1.31427 1.33099 1.33238 1.35939 1.36876 1.37756 1.38622 1.39084 1.39773 1.43745 1.46167 1.47069 1.47444 1.48183 1.49368 1.50747 1.51058 1.52602 1.53417 1.53899 1.54592 1.55751 1.56049 1.56184 1.57380 1.58064 1.58469 1.59375 1.60137 1.60536 1.60875 1.62275 1.62725 1.64027 1.64519 1.65091 1.65357 1.65863 1.66554 1.67065 1.67653 1.67888 1.68687 1.69347 1.69866 1.70818 1.72612 1.73097 1.73960 1.74648 1.75124 1.75813 1.77515 1.78042 1.79442 1.79990 1.80748 1.81734 1.82191 1.83465 1.84221 1.84690 1.86112 1.86918 1.87309 1.88077 1.88360 1.90502 1.91390 1.94186 1.94698 1.96997 1.97886 1.98811 2.00597 2.02171 2.04312 2.04419 2.06453 2.07278 2.08611 2.09262 2.10075 2.11740 2.12407 2.13427 2.14471 2.16554 2.18595 2.19546 2.20713 2.22856 2.24282 2.26015 2.28848 2.30181 2.30344 2.34028 2.34269 2.35087 2.36695 2.44878 2.46050 2.47142 2.47599 2.48760 2.48976 2.49203 2.50254 2.51284 2.51363 2.52560 2.54076 2.55564 2.56295 2.56830 2.58767 2.59504 2.59881 2.60312 2.61018 2.61669 2.62568 2.63331 2.65331 2.65584 2.66250 2.67437 2.68050 2.69528 2.70562 2.72082 2.72721 2.73489 2.75713 2.78584 2.79747 2.81313 2.82657 2.83127 2.83490 2.85474 2.86832 2.87639 2.88229 2.89175 2.90367 2.90764 2.91302 2.93414 2.94116 2.95086 2.95739 2.96356 2.99349 3.01741 3.02126 3.06059 3.07408 3.10102 3.11586 3.12470 3.16208 3.21272 3.22712 3.25777 3.26626 3.29313 3.30895 3.31758 3.35867 3.37373 3.42483 3.44931 3.48153 3.57892 3.58838 3.67407 3.77335 3.78155 3.80678 3.81546 3.81692 3.82193 3.82404 3.83024 3.83228 3.83591 3.83889 3.85071 3.88889 3.93731 3.99087 4.00404 4.00697 4.05683 4.13635 4.15545 4.23329 4.24154 4.25171 4.84429 4.92979 5.07437 5.08329 5.12069 5.12826 5.15862 5.18582 5.19974 5.22656 5.25004 5.41307 5.44573 5.53834 5.67716 5.83192 5.88866 7.18029 7.93632 7.97964 13.92455 14.00542 14.05158 17.34706 17.35582 17.37144 17.43911 17.48728 17.51898 23.82877 23.83198 23.85818 23.87229 23.88210 23.90443 23.96488 23.98280 23.98553 24.01416 35.56053 49.91282 49.91710 49.93389 50.02404 50.03496 163.31587 189.12859 189.17461 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 S S P O O O O O N 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 H H H H 0.137457 -0.191111 -0.205610 0.020779 0.028930 -0.028925 -0.303825 -0.289360 0.146447 -0.412051 -0.140068 -0.124531 -0.296803 -0.243383 -0.334589 -0.578967 -0.477667 -0.071323 -0.449193 0.253256 0.267305 0.213674 0.202889 0.214694 0.216423 0.196699 0.187791 0.197807 0.160057 0.170722 0.166927 0.170232 0.161883 0.169673 0.185951 0.186524 0.167676 0.160544 0.163064 -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 S S P O O O O O N C C C C C C C C C C 0.137457 -0.191111 -0.205610 0.020779 0.028930 -0.028925 -0.303825 -0.289360 0.146447 0.108511 -0.140068 0.292031 0.134315 0.338914 -0.334589 -0.081261 0.024122 0.301152 0.042091 -0.00000 -2.80939645e+00 1.30613703e-01 -1.05571276e+00 2.98767514e+02 -2.70639016e+00 2.72131241e+02 -1.43509221e+00 -5.69245801e+00 2.61543763e+02 -13.0784 -6.3309 -0.0002 0.0015 0.0022 4.4081 17.1255 38.7838 40.4245 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8976 38.7382 40.3330 53.7246 62.3170 68.4158 78.9704 90.1580 96.6115 100.9281 111.8025 122.8761 135.5741 149.2183 157.8405 178.4611 186.5805 224.6439 237.2509 239.8829 262.3956 268.3656 290.9647 298.0135 315.1572 321.5815 358.1349 362.1126 381.9185 400.5343 411.1966 462.6740 476.2997 482.6858 546.1696 606.4728 628.5863 690.3681 760.7464 764.3670 786.2786 797.9509 801.8874 828.7635 833.6433 848.6200 873.4626 902.3171 933.9431 966.1114 972.3337 1009.3821 1025.1632 1040.1331 1080.6940 1111.8648 1118.6543 1122.5875 1144.3245 1166.3172 1171.7713 1173.3676 1192.1949 1199.7169 1262.4861 1309.6221 1310.3093 1315.9060 1325.0938 1349.8045 1395.4471 1398.3701 1398.9581 1417.0824 1422.4492 1423.7333 1451.3995 1457.2886 1469.4594 1471.4952 1471.7376 1483.6556 1484.0669 1490.7173 1492.0649 1494.1643 1502.3048 1507.7501 1510.2256 1696.8597 1728.4927 3032.9232 3036.0904 3037.8615 3044.9025 3053.9493 3069.9881 3088.1881 3093.6756 3095.3932 3098.4933 3102.2150 3103.6056 3106.1553 3106.3163 3123.6923 3130.5571 3139.5670 3147.8310 3186.7692 3214.1408 4.5325 3.5890 3.5074 4.2164 2.8437 4.0128 6.7443 2.5988 4.5510 2.8985 3.5057 2.7745 7.0655 3.6610 2.0683 2.7282 1.7385 2.3523 2.4384 1.9854 1.6235 3.0922 1.5380 2.9335 3.4328 4.3358 6.3142 3.7277 6.2678 4.1835 3.9772 6.5355 4.2137 7.8987 4.3940 5.0045 14.1886 5.6271 4.3360 4.4510 8.6012 3.6223 2.0567 1.1287 1.1022 2.2918 3.1198 2.0522 8.2675 3.0251 2.4292 2.3966 3.5203 4.6840 2.0945 1.9982 2.0528 2.0567 1.4346 2.8984 1.5271 1.5126 1.4606 1.6179 1.7031 2.0012 1.3127 1.0971 1.1259 2.5500 1.2161 1.2234 1.2407 1.3101 1.2994 1.2928 1.1497 1.1779 1.0379 1.0398 1.0396 1.0531 1.0556 1.0548 1.0682 1.0428 1.1020 1.0853 1.0815 10.8058 11.0002 1.0351 1.0357 1.0364 1.0591 1.0590 1.0346 1.0669 1.0698 1.1061 1.1049 1.0971 1.1024 1.0999 1.1012 1.1067 1.1032 1.1069 1.1103 1.1022 1.0960 0.0007 0.0032 0.0034 0.0072 0.0065 0.0111 0.0248 0.0124 0.0250 0.0174 0.0258 0.0247 0.0765 0.0480 0.0304 0.0512 0.0357 0.0699 0.0809 0.0673 0.0659 0.1312 0.0767 0.1535 0.2009 0.2642 0.4772 0.2880 0.5387 0.3954 0.3962 0.8243 0.5632 1.0843 0.7723 1.0845 3.3031 1.5801 1.4785 1.5322 3.1330 1.3589 0.7792 0.4568 0.4513 0.9724 1.4024 0.9845 4.2488 1.6636 1.3531 1.4386 2.1798 2.9857 1.4412 1.4554 1.5135 1.5271 1.1068 2.3230 1.2354 1.2270 1.2232 1.3721 1.5993 2.0222 1.3278 1.1193 1.1648 2.7373 1.3952 1.4095 1.4306 1.5500 1.5491 1.5439 1.4270 1.4738 1.3205 1.3265 1.3267 1.3658 1.3698 1.3810 1.4011 1.3716 1.4654 1.4536 1.4533 18.3316 19.3636 5.6097 5.6249 5.6354 5.7855 5.8191 5.7450 5.9948 6.0327 6.2441 6.2499 6.2209 6.2562 6.2522 6.2602 6.3624 6.3703 6.4285 6.4818 6.5948 6.6707 0.8885 0.2343 4.6265 0.1957 1.2421 4.7599 0.4363 3.6712 1.9302 1.5258 6.6118 5.4424 8.0140 7.9879 2.5715 4.7006 0.4062 3.6632 0.3049 7.6003 4.6656 22.4210 0.9300 4.0869 15.1160 1.7254 15.2627 25.7200 34.0433 6.6673 4.5142 8.7523 5.7401 81.1317 28.5670 40.5582 310.7317 25.6486 27.2635 23.0733 44.0275 241.4822 81.0470 7.2267 3.0534 11.3223 31.8820 19.9085 864.0473 96.6746 23.7940 243.4538 134.5492 26.1225 313.5014 28.8204 3.1381 21.9861 85.6321 601.7650 9.5385 21.3302 114.6342 75.5904 16.3583 288.7451 69.5694 1.3515 44.5243 443.4078 7.7495 14.7843 32.8696 18.3522 28.1917 19.2404 23.9350 45.1840 8.4167 9.5208 23.7461 0.1464 6.1967 7.7705 79.3504 24.7577 57.0015 6.3908 16.1661 644.6654 537.7721 17.0180 18.5967 17.1723 24.0230 19.5482 28.2083 11.4661 1.5054 13.1428 8.9330 44.1449 17.3625 31.1188 27.2890 40.2219 18.6081 15.8809 23.8861 1.2902 6.3725 0.01 -0.00 0.00 -0.05 -0.05 -0.06 -0.05 -0.01 -0.00 -0.11 0.01 0.01 -0.04 0.03 0.04 0.11 -0.04 -0.02 -0.03 -0.01 0.17 0.04 0.03 -0.04 0.04 -0.02 0.07 0.02 0.01 0.07 0.00 -0.01 0.11 -0.14 -0.01 -0.05 -0.01 0.03 0.07 0.06 -0.05 0.10 0.06 -0.00 -0.00 -0.05 0.14 -0.19 0.01 0.08 0.04 0.12 -0.04 -0.10 0.10 -0.03 -0.15 0.01 0.01 0.07 0.06 0.03 0.08 -0.25 -0.12 -0.13 -0.13 -0.04 0.09 0.03 0.02 0.11 -0.03 -0.01 0.09 0.05 -0.06 0.09 0.07 -0.07 0.11 0.09 -0.02 0.11 -0.07 0.18 -0.34 -0.09 0.11 -0.22 0.08 0.24 -0.11 0.04 0.08 0.07 -0.02 0.07 0.00 0.04 0.12 0.02 0.18 -0.05 -0.10 0.09 -0.03 -0.10 0.11 -0.04 -0.21 0.13 -0.04 -0.15 0.05 -0.02 -0.15 -0.02 0.02 0.02 0.08 -0.07 0.05 0.04 -0.01 0.02 0.00 0.01 0.01 0.06 0.03 -0.02 -0.10 -0.08 -0.01 -0.05 0.04 0.05 -0.01 0.03 -0.05 -0.00 0.02 -0.03 -0.03 0.06 -0.02 -0.03 0.04 0.01 -0.04 -0.02 -0.02 0.05 0.01 0.01 0.05 0.02 -0.03 -0.03 -0.01 -0.03 0.07 0.12 -0.16 0.07 0.02 -0.09 -0.12 -0.10 0.01 -0.09 -0.06 0.18 -0.01 0.06 -0.07 -0.07 0.09 -0.02 -0.16 -0.12 -0.10 -0.02 -0.06 0.14 0.10 0.04 0.07 -0.03 -0.02 0.03 -0.03 0.05 -0.03 0.08 -0.07 0.01 0.13 0.07 -0.06 0.04 0.19 -0.33 0.01 0.08 -0.17 0.22 0.21 -0.08 0.05 0.01 -0.06 0.01 -0.01 -0.16 0.14 0.06 -0.12 -0.22 -0.19 -0.01 -0.08 -0.05 -0.09 -0.10 -0.08 0.19 -0.13 -0.11 0.28 0.00 0.03 0.20 -0.00 -0.01 0.01 -0.06 -0.01 -0.04 -0.04 -0.04 -0.00 -0.01 -0.06 0.03 -0.05 -0.07 -0.00 0.04 0.11 0.02 -0.06 -0.01 0.03 -0.02 -0.03 0.07 0.04 0.07 -0.03 -0.00 -0.01 0.06 -0.01 0.01 0.03 0.01 -0.05 0.07 -0.04 -0.05 -0.09 0.13 0.14 -0.12 0.02 0.04 0.02 0.20 0.03 -0.05 -0.06 -0.07 -0.04 0.00 0.08 0.07 0.02 0.01 0.02 -0.01 -0.00 0.09 0.04 -0.04 0.05 -0.13 -0.12 0.00 0.01 -0.04 0.25 -0.08 -0.10 -0.16 0.01 0.02 -0.12 0.16 0.25 -0.08 0.15 0.10 -0.20 0.15 0.15 -0.16 0.19 0.04 -0.25 0.19 0.03 -0.01 0.35 0.10 0.02 -0.04 -0.06 -0.13 -0.02 -0.01 0.04 -0.11 -0.15 -0.01 0.01 0.15 0.08 -0.03 0.05 0.13 0.00 -0.01 0.05 0.06 0.04 -0.04 0.02 -0.06 0.00 -0.03 0.09 -0.02 0.07 -0.08 -0.03 0.03 -0.01 -0.04 0.00 -0.02 0.01 0.07 0.02 -0.09 -0.03 0.02 0.02 0.03 0.08 0.02 -0.13 -0.11 0.07 -0.02 0.01 0.01 -0.03 0.10 -0.05 -0.01 0.06 -0.00 -0.01 -0.03 0.01 0.05 0.00 0.02 0.02 0.01 -0.00 -0.07 -0.04 0.04 0.02 -0.00 -0.02 -0.00 -0.04 0.28 -0.03 0.01 0.03 -0.05 -0.06 -0.15 -0.03 0.08 -0.12 -0.07 0.16 -0.05 -0.05 -0.04 -0.01 -0.00 -0.04 0.05 -0.07 0.06 -0.06 0.22 -0.04 -0.02 0.04 0.03 0.01 0.03 -0.01 -0.03 0.04 0.02 0.01 0.01 0.02 -0.07 0.00 -0.01 -0.01 0.07 0.01 -0.00 -0.03 -0.06 0.39 0.13 -0.13 0.34 -0.16 0.03 0.31 0.05 0.12 0.05 -0.09 -0.04 0.14 -0.05 -0.06 -0.14 0.02 -0.00 -0.26 -0.13 -0.17 -0.17 -0.03 0.02 -0.01 -0.02 0.02 0.00 -0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 -0.02 -0.02 -0.10 -0.01 0.02 -0.02 0.03 -0.01 -0.05 -0.03 -0.01 -0.07 0.01 -0.02 -0.01 -0.02 -0.00 -0.03 0.01 0.01 0.00 0.03 0.02 0.01 -0.09 0.01 -0.09 0.03 -0.02 -0.07 -0.02 0.09 0.03 -0.02 -0.02 -0.01 0.09 0.08 0.02 -0.05 0.01 0.26 0.10 -0.03 -0.02 -0.05 -0.04 0.02 -0.02 -0.05 -0.02 0.00 0.01 0.01 0.10 -0.07 -0.03 -0.21 0.16 0.08 -0.14 0.00 -0.09 0.02 0.02 -0.11 0.03 0.03 -0.07 0.03 0.09 0.04 -0.10 0.09 0.02 0.01 0.16 0.05 0.01 -0.01 -0.00 0.05 0.08 0.02 0.21 -0.16 -0.07 0.14 0.05 -0.10 -0.07 0.24 0.05 -0.16 0.10 0.36 0.06 -0.16 0.22 0.21 0.03 0.39 0.12 0.01 -0.03 -0.03 -0.03 0.01 -0.07 -0.02 0.00 -0.03 -0.01 -0.01 -0.03 -0.02 0.02 0.01 -0.00 -0.02 -0.08 -0.09 -0.01 0.05 0.06 0.08 -0.12 0.04 0.05 -0.07 0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.02 -0.02 0.10 0.01 -0.00 0.15 0.06 0.04 -0.07 0.04 0.04 -0.09 0.05 -0.10 0.15 0.01 0.06 0.23 -0.04 -0.06 -0.06 0.01 -0.06 0.12 0.02 0.02 0.00 0.03 0.00 -0.01 -0.08 0.05 0.13 -0.02 -0.03 0.14 0.00 0.05 0.19 0.04 -0.11 0.17 0.04 0.06 -0.07 0.08 0.00 -0.06 0.10 0.06 -0.08 0.04 -0.10 0.10 0.04 -0.10 0.26 0.11 -0.17 0.12 0.05 0.05 0.35 0.01 0.00 0.18 -0.02 0.18 0.20 -0.15 -0.16 -0.08 -0.02 -0.01 -0.16 -0.02 -0.10 0.13 -0.01 -0.12 0.22 0.11 0.04 0.14 -0.05 0.17 0.09 -0.03 -0.15 -0.07 -0.05 -0.02 0.06 -0.13 -0.07 0.20 -0.03 0.00 0.02 0.06 0.00 -0.05 0.21 0.04 -0.21 -0.00 -0.05 -0.03 0.04 -0.01 -0.05 -0.02 -0.02 0.02 0.09 0.00 -0.10 -0.02 -0.00 0.01 -0.02 -0.00 0.07 0.09 0.03 -0.11 0.03 -0.02 -0.04 -0.11 0.02 0.02 0.01 0.04 -0.02 0.04 -0.01 -0.03 0.07 0.04 0.12 -0.10 -0.04 0.08 -0.04 -0.12 0.00 0.16 -0.06 0.02 -0.06 0.09 -0.12 0.04 0.01 0.14 -0.10 -0.06 0.10 0.23 0.04 -0.06 0.07 0.11 -0.24 -0.01 -0.02 -0.05 -0.06 -0.13 0.18 0.02 0.11 -0.14 -0.34 0.11 0.03 0.03 0.04 0.01 -0.06 0.03 -0.09 0.08 0.09 -0.05 -0.04 -0.09 -0.05 0.09 0.03 -0.12 0.06 0.03 0.12 0.02 -0.00 0.21 0.14 0.13 0.14 0.02 0.00 -0.01 -0.01 -0.00 -0.08 0.01 -0.00 -0.01 0.01 -0.02 0.02 -0.00 -0.01 0.01 -0.07 -0.05 0.04 0.04 0.01 -0.04 0.00 0.01 0.02 -0.03 -0.02 0.02 0.02 0.00 -0.02 0.01 0.00 -0.02 0.03 -0.01 0.06 -0.04 -0.04 0.19 -0.05 -0.02 0.03 -0.04 -0.02 0.03 0.15 0.02 0.01 0.02 0.02 -0.07 -0.01 0.02 0.01 -0.08 0.09 -0.09 0.02 0.01 -0.02 0.01 0.01 -0.02 -0.05 -0.03 0.03 0.03 0.01 0.17 0.11 0.05 0.42 -0.26 -0.21 0.28 -0.05 -0.03 0.03 -0.05 -0.02 0.04 -0.05 -0.03 0.03 0.14 0.03 -0.10 0.14 0.01 0.06 0.25 0.03 0.04 0.01 0.00 0.04 -0.13 -0.05 -0.27 0.23 0.16 -0.16 0.07 0.06 0.02 0.01 -0.01 0.05 -0.02 0.15 -0.11 -0.11 0.12 -0.14 -0.15 0.05 -0.10 0.04 0.00 0.06 -0.03 0.01 -0.02 0.01 -0.04 0.05 0.03 -0.06 0.08 -0.02 -0.10 0.07 -0.06 -0.03 -0.01 0.04 0.05 -0.08 0.11 0.22 -0.10 -0.03 0.05 0.02 0.03 0.02 0.02 0.02 0.05 -0.03 0.10 -0.01 -0.07 -0.02 -0.08 -0.05 -0.11 0.00 0.08 0.01 0.09 -0.03 0.05 0.06 -0.11 -0.07 -0.14 0.14 -0.06 -0.03 -0.06 -0.06 -0.02 -0.06 0.04 0.04 0.04 0.00 -0.01 0.01 0.19 -0.09 -0.09 0.08 0.05 -0.12 -0.14 -0.12 -0.21 0.13 0.03 -0.11 -0.11 -0.07 0.05 -0.13 0.06 0.13 -0.14 -0.01 0.11 0.07 0.00 -0.04 0.10 0.09 -0.23 -0.05 0.15 -0.08 -0.06 -0.12 0.02 0.05 -0.06 0.31 -0.23 -0.27 0.22 -0.04 -0.05 -0.06 -0.07 -0.02 -0.07 -0.06 -0.03 -0.09 -0.05 -0.04 -0.04 -0.07 0.00 -0.06 0.01 -0.02 0.01 -0.01 -0.01 -0.03 -0.01 0.02 0.02 -0.05 0.02 0.05 0.00 0.05 0.04 -0.02 -0.00 0.01 0.04 -0.05 -0.11 0.05 0.02 0.00 -0.03 -0.03 -0.01 0.02 -0.06 -0.02 0.02 -0.04 -0.05 -0.10 -0.02 0.14 0.09 0.10 -0.13 -0.10 -0.04 0.01 0.00 -0.00 0.00 0.07 0.05 0.05 0.07 0.11 0.01 -0.03 -0.02 0.04 -0.02 -0.09 -0.03 0.01 -0.06 0.01 0.01 -0.10 -0.02 -0.28 -0.04 0.09 -0.08 -0.06 0.33 0.03 -0.02 -0.28 0.23 0.22 -0.19 -0.09 -0.08 0.00 -0.12 0.01 0.03 -0.13 -0.07 0.01 0.03 0.14 -0.16 -0.01 -0.00 0.14 0.30 0.06 0.10 0.12 0.13 -0.05 0.13 0.17 0.12 -0.05 0.05 0.06 -0.01 0.05 0.05 -0.07 -0.04 0.10 -0.04 -0.11 0.00 0.03 -0.06 -0.10 -0.03 -0.17 -0.05 0.04 -0.03 0.02 -0.02 0.01 -0.02 0.00 0.00 0.03 -0.02 0.01 0.02 -0.00 0.01 0.07 -0.14 -0.15 0.05 -0.00 -0.00 0.04 0.06 0.01 -0.01 0.06 0.02 -0.03 0.03 -0.00 0.03 0.02 0.01 0.02 -0.02 0.01 -0.02 0.05 0.04 -0.05 0.19 0.08 -0.11 -0.01 -0.04 0.01 -0.12 -0.03 0.04 0.04 0.04 -0.01 -0.04 -0.03 0.02 -0.15 0.07 -0.13 0.04 0.00 0.03 0.03 -0.01 0.03 0.07 0.04 0.01 -0.02 0.01 -0.12 0.02 -0.04 -0.14 0.11 0.13 -0.09 0.09 0.21 -0.09 0.25 -0.10 -0.09 0.33 0.16 -0.20 -0.10 -0.07 0.15 -0.08 -0.01 -0.00 -0.23 -0.05 0.01 0.06 0.05 -0.08 0.06 0.09 0.06 -0.01 -0.03 0.02 0.06 0.04 0.04 0.00 -0.09 0.10 -0.05 0.18 -0.13 -0.21 0.14 -0.23 -0.25 -0.03 -0.15 -0.05 0.00 -0.01 -0.05 -0.01 0.00 -0.05 -0.03 -0.01 -0.00 -0.04 -0.01 -0.03 -0.01 -0.02 -0.00 -0.00 0.02 -0.02 -0.01 0.03 -0.02 0.01 0.02 -0.03 -0.01 0.04 -0.04 -0.01 0.04 -0.03 -0.01 0.04 0.16 0.06 -0.10 0.11 0.01 -0.03 -0.00 0.01 0.02 -0.02 0.00 0.03 0.12 -0.02 -0.02 0.14 0.17 0.01 -0.01 -0.02 0.01 -0.01 -0.04 -0.00 -0.05 -0.02 0.06 -0.01 -0.02 0.04 0.35 0.07 -0.06 0.11 0.21 -0.25 0.14 -0.06 -0.05 0.15 -0.01 -0.04 0.10 0.00 0.04 -0.02 0.06 -0.07 -0.07 -0.03 0.06 0.19 -0.25 0.17 0.31 0.11 -0.12 -0.16 -0.00 -0.06 0.25 0.17 0.09 0.09 0.18 -0.02 0.10 0.27 -0.00 -0.01 -0.02 0.01 -0.03 -0.01 0.01 -0.02 -0.06 -0.01 0.02 -0.05 -0.00 -0.01 -0.04 -0.00 -0.06 0.08 -0.09 0.06 -0.10 0.19 -0.08 0.01 -0.08 -0.05 0.02 -0.12 -0.02 0.05 -0.22 -0.04 -0.07 0.08 0.08 -0.06 -0.07 0.20 0.18 -0.02 0.02 -0.01 0.07 0.02 -0.12 0.13 0.04 -0.06 0.04 -0.05 0.01 0.01 -0.09 0.01 -0.01 0.05 0.05 -0.01 0.07 0.04 0.05 0.06 -0.06 0.02 -0.10 0.00 0.04 0.02 -0.01 0.05 -0.03 0.02 -0.05 -0.11 -0.14 0.34 0.20 -0.28 0.13 -0.13 0.06 0.02 -0.05 0.01 0.08 -0.10 0.12 0.08 -0.11 -0.13 0.02 0.15 0.09 0.04 0.03 0.10 -0.11 -0.02 0.00 0.00 0.05 -0.05 -0.06 0.05 -0.06 0.15 0.16 -0.12 0.01 -0.12 -0.02 0.17 -0.08 -0.09 -0.02 -0.10 0.12 0.01 0.09 0.03 0.06 0.02 -0.04 0.09 0.01 0.07 -0.05 -0.05 0.06 -0.11 -0.09 -0.04 -0.06 -0.00 -0.00 -0.01 -0.06 0.12 0.07 -0.01 -0.05 -0.01 0.04 -0.03 -0.08 -0.03 -0.08 0.00 0.01 -0.02 0.02 0.14 0.10 -0.08 -0.06 0.01 0.02 -0.03 0.01 0.06 -0.01 0.05 0.01 0.03 0.05 -0.00 -0.09 -0.13 0.00 0.07 -0.07 0.01 0.06 0.05 -0.00 -0.03 0.00 0.04 -0.06 -0.07 -0.05 0.10 0.05 0.01 0.00 -0.04 -0.06 0.01 -0.01 0.00 0.00 0.06 -0.00 -0.02 0.06 0.01 -0.26 -0.12 -0.03 -0.05 -0.25 0.13 0.11 -0.11 0.02 0.08 -0.10 0.01 0.32 0.05 0.07 0.03 0.18 -0.23 -0.10 -0.03 0.12 -0.13 0.12 -0.21 -0.23 -0.19 0.05 0.18 -0.11 -0.03 0.18 0.05 0.07 0.05 0.07 -0.02 0.09 0.13 -0.00 -0.00 -0.14 -0.07 0.00 0.01 -0.14 -0.00 -0.05 -0.11 0.04 -0.09 0.12 -0.02 0.13 0.03 0.03 -0.08 -0.01 0.04 -0.05 -0.03 0.01 0.02 0.00 -0.03 0.04 -0.03 0.01 0.05 0.05 0.00 -0.02 0.01 0.02 0.02 -0.02 -0.06 0.03 0.02 -0.07 -0.02 0.07 0.01 0.01 0.00 -0.01 0.01 0.02 -0.00 0.06 0.00 -0.03 0.05 -0.01 0.04 0.06 -0.02 -0.04 0.00 0.04 0.04 0.01 0.03 -0.05 -0.03 -0.01 -0.00 -0.04 -0.07 0.00 -0.00 0.00 0.04 0.02 -0.02 0.01 0.04 0.00 0.01 0.08 0.02 -0.01 0.09 -0.00 -0.06 0.05 -0.05 -0.02 0.11 -0.02 0.50 0.03 0.10 -0.04 0.32 -0.43 -0.27 -0.12 0.19 0.07 -0.09 0.06 0.12 0.07 0.03 -0.04 0.01 0.02 -0.10 -0.03 -0.08 -0.02 -0.01 0.04 -0.06 -0.12 0.01 -0.01 -0.15 -0.09 -0.00 0.01 -0.16 -0.01 -0.05 -0.14 0.04 -0.10 0.15 -0.03 0.18 0.04 -0.03 0.08 0.02 0.01 0.08 -0.05 0.05 0.02 -0.00 0.05 -0.02 0.08 0.06 -0.01 -0.08 -0.01 -0.02 0.01 -0.10 -0.10 0.05 0.05 0.03 -0.01 -0.05 -0.05 0.02 -0.01 -0.07 0.01 -0.04 -0.08 0.02 0.00 -0.05 0.02 0.03 -0.03 0.00 -0.00 0.01 -0.05 0.01 -0.01 0.00 -0.07 0.04 -0.03 0.03 -0.04 0.01 -0.00 0.00 0.03 -0.01 -0.00 0.00 -0.06 -0.09 0.05 0.03 -0.09 0.01 -0.01 -0.09 -0.00 0.01 -0.09 0.02 0.03 0.02 0.05 0.01 -0.08 0.02 0.47 -0.05 0.06 -0.10 0.32 -0.44 -0.36 -0.19 0.17 -0.07 0.06 0.00 -0.09 0.03 -0.13 -0.11 0.11 0.01 0.01 -0.05 0.09 0.03 -0.10 -0.04 0.05 0.03 -0.02 0.01 0.04 0.04 0.00 -0.02 0.06 0.00 0.04 0.08 -0.04 0.05 -0.07 0.01 -0.09 -0.02 0.00 0.03 0.01 0.01 0.01 -0.03 0.02 0.01 -0.00 0.03 -0.00 0.02 0.02 0.01 -0.03 0.01 0.00 0.03 -0.03 -0.07 -0.04 -0.07 0.00 0.04 -0.01 0.03 0.03 0.02 -0.08 0.08 -0.00 -0.04 0.02 0.02 -0.00 0.01 0.02 -0.00 -0.01 -0.03 0.06 -0.01 -0.03 0.02 0.04 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.04 -0.09 -0.01 0.01 -0.02 -0.04 -0.08 0.19 0.12 -0.18 0.07 0.02 -0.01 0.00 0.02 -0.01 -0.01 0.01 0.01 -0.01 0.02 -0.01 -0.01 -0.31 0.17 -0.05 0.03 -0.13 0.20 0.19 0.16 -0.20 -0.04 0.08 -0.01 -0.07 -0.03 0.01 0.03 0.00 0.00 0.00 -0.01 0.04 0.02 -0.03 -0.01 0.01 0.02 -0.00 0.00 -0.20 -0.12 -0.02 0.04 -0.22 -0.03 -0.13 -0.36 0.14 -0.20 0.28 -0.13 0.37 0.06 0.07 -0.03 -0.05 -0.02 0.03 0.08 -0.02 -0.01 -0.01 -0.08 -0.05 0.11 0.00 0.00 -0.09 -0.01 0.02 0.01 -0.02 0.00 0.03 0.03 -0.04 0.03 0.04 0.02 -0.05 0.06 0.03 -0.08 0.03 0.02 -0.03 -0.04 -0.02 0.06 -0.00 -0.01 -0.02 -0.02 -0.02 -0.00 0.02 -0.00 -0.00 -0.00 0.04 0.01 -0.00 0.01 0.00 -0.02 0.01 -0.00 -0.03 0.01 -0.01 0.11 0.04 -0.14 0.01 0.09 -0.08 -0.02 -0.08 0.03 -0.05 0.02 0.07 -0.00 0.02 0.01 -0.01 -0.07 -0.01 0.02 -0.08 -0.01 -0.04 0.05 0.00 -0.08 -0.05 0.05 0.10 -0.28 0.14 0.27 0.22 -0.24 -0.32 0.23 0.06 -0.01 -0.02 0.17 -0.01 -0.10 -0.08 0.01 0.16 -0.04 -0.01 -0.02 -0.00 -0.03 0.02 -0.02 -0.05 -0.11 -0.32 0.13 -0.14 0.19 -0.17 0.28 0.04 0.03 0.09 0.00 0.01 -0.04 0.02 -0.01 -0.00 0.00 0.03 0.02 -0.06 -0.05 -0.03 0.10 -0.03 0.01 -0.01 -0.06 -0.03 0.03 -0.00 -0.08 0.01 0.11 0.06 -0.11 0.04 -0.02 0.03 0.03 0.01 -0.02 0.01 0.00 -0.04 -0.01 -0.01 0.02 -0.04 -0.04 0.03 0.03 -0.00 -0.04 0.01 -0.04 -0.02 -0.00 0.04 -0.00 -0.05 0.01 0.01 -0.07 0.02 -0.02 0.00 -0.02 0.11 0.10 -0.11 0.02 -0.01 0.02 -0.03 0.02 -0.02 -0.03 -0.00 -0.07 -0.02 -0.00 0.05 0.00 0.22 -0.28 0.02 -0.14 0.26 -0.08 -0.33 -0.19 0.25 -0.03 0.09 -0.09 -0.10 -0.11 0.11 0.17 -0.13 -0.04 0.07 0.07 -0.17 -0.02 0.18 0.09 -0.03 -0.10 0.04 -0.04 0.02 0.02 -0.04 0.00 0.02 -0.07 -0.06 -0.29 0.06 -0.10 0.15 -0.21 0.25 0.03 -0.07 0.00 0.02 -0.00 -0.01 -0.02 0.00 -0.00 0.01 0.02 0.01 -0.02 -0.00 -0.00 0.02 0.00 0.02 0.04 0.01 0.01 0.03 0.14 0.03 0.02 -0.04 -0.07 0.01 -0.07 0.05 -0.10 -0.02 -0.02 -0.02 0.01 0.01 -0.02 -0.00 0.00 0.01 0.02 -0.02 -0.06 0.03 -0.02 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.02 0.03 0.06 0.02 -0.01 -0.01 -0.01 0.03 -0.26 -0.19 0.19 -0.09 0.02 0.02 -0.01 0.02 0.00 -0.04 0.00 -0.00 0.01 -0.01 0.01 0.01 -0.02 0.06 -0.04 0.04 -0.09 -0.07 0.08 0.01 -0.11 -0.03 0.09 -0.04 -0.09 -0.07 0.08 0.10 -0.07 -0.02 0.00 0.01 -0.06 -0.00 0.04 0.03 -0.01 -0.06 0.01 0.05 0.08 0.07 -0.00 0.01 0.11 -0.05 -0.23 -0.46 0.32 -0.24 0.26 -0.20 0.35 0.07 0.00 -0.07 0.02 -0.02 -0.02 -0.01 -0.02 0.01 0.02 0.02 -0.01 0.05 -0.01 -0.00 -0.08 -0.00 0.01 -0.01 0.02 0.03 0.01 0.00 -0.02 -0.00 0.04 0.02 -0.02 -0.00 0.01 0.03 0.01 0.02 0.00 0.08 0.03 -0.01 -0.02 -0.00 -0.06 0.01 -0.01 0.02 0.01 0.00 -0.01 -0.03 0.05 0.02 -0.02 0.03 0.00 -0.01 0.01 0.01 -0.02 0.01 -0.00 0.02 0.02 0.03 -0.02 -0.00 0.02 0.16 0.02 0.01 0.07 0.06 -0.09 -0.03 0.01 -0.06 -0.00 -0.02 -0.06 0.10 -0.08 0.02 -0.01 0.07 -0.02 -0.07 -0.05 0.10 -0.15 0.42 -0.09 -0.35 -0.17 0.18 0.27 -0.09 -0.01 -0.06 -0.03 0.38 -0.02 -0.22 -0.18 0.00 0.38 -0.09 -0.01 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.04 -0.00 -0.00 0.02 -0.04 0.04 0.00 0.09 0.07 -0.06 0.02 -0.03 0.06 -0.02 0.01 -0.01 0.00 -0.04 0.08 -0.09 -0.06 0.04 0.01 -0.02 0.02 -0.06 -0.06 0.02 -0.02 0.02 0.02 -0.09 -0.06 0.06 0.08 0.03 -0.15 0.00 -0.03 -0.02 0.07 0.02 -0.00 -0.05 -0.04 0.01 -0.03 0.05 -0.07 -0.03 -0.01 0.04 -0.02 0.04 0.01 -0.02 0.09 0.01 0.03 -0.03 -0.05 0.03 -0.01 0.00 0.11 0.01 -0.27 0.00 0.16 -0.13 0.17 -0.01 0.01 0.06 0.06 -0.09 -0.03 -0.09 -0.01 -0.04 -0.03 0.00 -0.07 0.21 -0.03 -0.00 -0.02 -0.11 0.04 0.07 -0.19 -0.12 0.35 -0.07 -0.30 -0.15 0.14 0.22 -0.08 -0.01 0.13 0.12 -0.11 -0.08 0.25 0.09 -0.09 0.02 0.04 0.03 -0.10 -0.06 0.03 0.00 -0.10 0.05 0.05 0.18 -0.07 0.06 -0.09 0.14 -0.14 -0.02 0.02 0.04 0.03 0.01 -0.01 -0.00 0.01 -0.00 0.02 0.02 0.03 -0.06 -0.03 -0.03 0.10 0.01 0.00 0.01 -0.02 -0.02 0.00 0.01 0.01 0.01 -0.02 -0.02 0.01 0.01 0.01 -0.03 0.00 -0.01 -0.01 -0.04 -0.02 -0.02 -0.01 0.01 -0.06 -0.02 0.01 -0.02 -0.00 -0.00 0.01 0.02 -0.04 -0.02 -0.03 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.00 -0.00 0.02 -0.00 -0.07 -0.02 0.03 -0.03 -0.10 0.00 -0.02 -0.02 -0.06 0.03 -0.04 -0.06 -0.15 0.03 0.11 -0.09 -0.05 0.05 -0.02 -0.01 -0.01 -0.01 0.00 0.01 -0.06 0.06 -0.19 0.01 0.14 0.04 -0.05 -0.08 -0.01 -0.02 -0.13 -0.09 0.53 -0.01 -0.39 -0.29 0.04 0.49 -0.14 0.01 -0.03 -0.02 -0.00 0.01 -0.03 0.01 0.02 0.04 -0.02 0.02 -0.01 0.03 -0.02 -0.00 -0.03 -0.04 -0.01 0.07 -0.03 -0.03 0.02 0.04 -0.01 0.17 0.03 -0.02 -0.10 -0.09 -0.01 -0.00 0.00 -0.01 0.03 0.02 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.03 -0.01 0.03 -0.01 0.01 0.01 0.02 -0.06 0.10 -0.10 -0.07 -0.03 0.03 -0.02 0.01 -0.00 -0.00 -0.01 -0.06 0.09 0.02 -0.06 0.15 0.02 -0.00 0.01 0.02 -0.00 -0.00 0.00 -0.04 0.00 0.08 0.01 -0.04 0.03 -0.14 -0.05 0.07 0.07 -0.20 0.19 -0.07 -0.11 -0.03 -0.08 -0.08 -0.03 0.02 -0.02 0.01 0.03 -0.04 0.02 0.04 0.00 0.03 -0.01 -0.08 0.16 0.09 0.19 -0.32 -0.34 0.33 0.11 0.20 0.19 -0.02 -0.15 0.33 0.07 -0.16 0.19 0.03 -0.00 0.05 0.03 0.00 -0.00 0.05 -0.01 -0.03 -0.05 0.04 -0.02 0.02 -0.03 0.03 0.01 -0.07 -0.03 0.04 -0.01 -0.01 -0.02 -0.00 0.00 0.01 0.04 0.00 -0.02 0.01 0.02 -0.05 0.02 -0.06 0.12 -0.02 -0.01 0.01 0.09 -0.03 0.15 0.13 0.09 -0.09 -0.05 0.05 -0.07 0.03 0.01 -0.04 0.00 -0.03 -0.00 -0.02 0.02 0.00 -0.12 0.09 -0.04 0.06 0.03 0.09 0.01 -0.02 -0.02 -0.03 0.04 0.01 0.05 -0.13 -0.11 0.02 0.00 -0.02 0.01 0.03 -0.22 -0.19 0.17 -0.07 -0.05 -0.03 -0.01 0.01 -0.06 0.03 -0.02 0.05 0.03 -0.03 -0.01 0.01 -0.12 0.01 -0.07 -0.18 0.28 0.04 -0.24 -0.02 -0.06 0.02 -0.07 0.00 0.05 0.01 -0.06 -0.04 0.02 -0.01 0.02 0.05 -0.08 -0.04 0.12 0.06 -0.05 -0.03 0.03 0.09 -0.35 -0.16 0.04 -0.01 -0.30 0.10 0.17 0.21 -0.22 0.10 -0.11 0.16 -0.14 -0.05 -0.03 0.02 -0.05 -0.02 -0.03 0.00 -0.02 -0.00 -0.00 -0.04 0.11 -0.10 -0.06 -0.14 0.02 0.00 -0.02 0.02 -0.00 0.01 0.00 0.03 -0.01 0.03 0.03 0.02 -0.02 -0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.03 0.20 0.09 0.13 -0.18 0.00 -0.02 0.02 -0.02 0.01 0.00 0.02 -0.05 0.21 0.12 0.16 -0.17 0.00 0.02 -0.02 -0.02 0.01 -0.00 -0.00 -0.03 0.01 0.02 0.02 -0.00 -0.01 -0.04 0.25 0.12 -0.03 0.20 0.09 0.16 -0.23 -0.02 0.16 -0.18 -0.00 -0.02 0.01 -0.02 -0.04 0.07 -0.01 -0.06 -0.01 -0.02 -0.05 0.24 0.17 -0.07 0.20 0.04 -0.10 0.26 0.14 0.09 -0.19 0.07 0.17 -0.26 -0.06 0.21 -0.12 -0.02 0.02 -0.06 -0.02 0.02 -0.01 -0.04 0.02 0.02 0.03 -0.03 0.01 -0.02 0.03 -0.02 -0.01 0.13 0.01 0.24 -0.01 -0.01 -0.03 0.01 0.01 0.07 -0.06 0.12 -0.13 0.01 -0.08 -0.27 0.00 0.04 -0.03 -0.02 -0.03 0.01 -0.01 -0.01 -0.02 -0.05 -0.05 0.03 0.06 0.00 -0.02 0.02 -0.02 -0.01 -0.12 0.12 -0.07 -0.05 -0.16 -0.05 -0.00 -0.02 -0.02 -0.02 -0.01 -0.02 0.04 -0.04 0.00 -0.00 0.07 0.02 -0.04 0.02 -0.01 -0.03 0.00 0.00 0.14 0.01 -0.16 -0.15 0.09 -0.03 -0.16 0.17 -0.05 -0.12 0.10 -0.03 -0.01 -0.05 0.07 -0.06 -0.32 -0.01 -0.01 0.04 -0.00 0.02 -0.07 -0.04 0.04 -0.00 -0.06 0.08 -0.19 -0.05 0.16 0.04 0.19 0.05 -0.17 -0.07 0.28 0.13 -0.12 -0.09 0.33 0.14 -0.14 0.02 0.07 -0.05 0.01 -0.02 -0.04 0.02 -0.02 -0.03 0.00 0.01 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.02 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.02 0.08 0.22 -0.01 0.06 -0.01 0.04 0.13 -0.04 0.09 -0.04 -0.08 0.03 -0.01 -0.03 -0.01 -0.00 -0.04 0.01 0.00 -0.00 0.00 0.01 0.00 0.00 0.10 -0.10 0.03 0.03 0.03 0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.17 -0.02 -0.15 -0.18 0.03 -0.02 -0.01 -0.03 0.00 0.01 -0.03 -0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.02 0.02 -0.00 0.11 -0.08 0.04 0.14 -0.21 -0.02 0.17 -0.03 0.06 -0.01 0.01 0.00 -0.02 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.02 0.01 0.01 0.01 0.01 -0.03 0.01 -0.21 -0.28 -0.20 -0.28 0.14 -0.38 -0.09 0.19 0.15 -0.42 0.11 -0.07 -0.08 -0.03 -0.03 -0.09 -0.04 -0.02 0.20 0.11 -0.02 0.10 0.03 -0.06 -0.27 -0.03 0.16 -0.06 -0.14 0.08 -0.00 -0.02 0.02 -0.00 0.03 -0.02 0.02 -0.01 0.03 0.03 0.03 -0.03 -0.07 -0.01 0.04 -0.03 0.02 -0.00 -0.12 0.10 -0.08 -0.06 -0.15 -0.04 0.00 -0.00 0.02 0.01 0.01 0.01 0.06 -0.07 -0.02 -0.02 0.06 0.01 0.02 -0.01 -0.00 0.02 -0.00 -0.00 -0.10 -0.00 0.14 0.02 -0.09 0.04 0.10 0.04 -0.07 -0.17 0.27 -0.18 -0.05 -0.21 -0.08 -0.02 -0.08 -0.06 0.01 -0.06 0.00 -0.00 0.02 0.04 -0.01 -0.00 0.06 0.06 -0.11 -0.15 0.08 -0.06 0.31 0.23 -0.29 -0.11 0.21 0.08 0.10 -0.11 0.15 -0.01 -0.10 0.21 -0.01 0.03 -0.03 -0.00 0.02 -0.01 -0.01 0.02 0.00 0.01 0.01 0.00 -0.00 0.02 -0.01 -0.00 0.07 0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.01 -0.00 0.01 0.00 0.01 -0.01 -0.07 -0.03 0.01 -0.05 0.19 0.02 0.17 -0.11 0.08 -0.13 -0.08 -0.05 -0.00 0.04 0.18 -0.12 0.13 -0.02 0.01 -0.01 -0.01 0.00 0.01 -0.00 -0.10 -0.05 -0.13 -0.05 -0.08 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.03 0.03 -0.08 0.09 -0.02 -0.01 0.00 0.15 0.57 0.24 -0.33 0.14 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 -0.11 0.03 -0.11 -0.10 -0.05 -0.15 -0.09 -0.06 -0.18 0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 -0.02 0.01 0.01 0.01 0.00 -0.02 0.00 0.03 -0.03 -0.09 0.05 0.05 -0.12 -0.00 -0.11 0.09 0.14 -0.04 0.01 0.22 -0.04 -0.01 -0.00 -0.01 -0.01 0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.01 0.08 0.02 -0.08 0.19 0.04 0.20 -0.04 -0.02 -0.09 0.02 -0.07 0.04 -0.01 -0.01 0.05 0.06 -0.05 0.07 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.22 0.12 -0.15 0.06 -0.02 -0.05 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.05 0.06 -0.11 0.02 0.00 -0.03 -0.02 0.07 0.04 -0.02 0.05 0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.31 0.29 -0.12 -0.27 0.27 -0.09 -0.27 -0.03 -0.42 0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.07 0.03 0.07 -0.04 -0.08 0.11 0.00 0.13 -0.10 -0.19 0.03 0.01 -0.25 0.06 0.01 -0.01 -0.03 -0.10 -0.01 -0.05 -0.02 -0.07 0.23 0.15 0.13 0.12 0.18 -0.15 -0.03 -0.07 -0.01 0.00 0.01 0.03 0.01 0.04 -0.02 0.02 -0.00 0.01 0.01 -0.01 0.02 -0.02 -0.04 0.02 -0.01 -0.02 -0.09 -0.04 -0.10 0.08 -0.06 0.01 -0.00 0.00 0.00 -0.01 0.01 0.01 0.03 -0.18 -0.11 0.12 -0.10 0.01 -0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.01 0.03 0.10 -0.06 -0.04 -0.12 -0.12 -0.15 -0.04 -0.18 -0.06 0.12 -0.09 0.03 0.10 -0.13 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 0.09 -0.38 -0.19 0.19 -0.07 0.15 0.09 -0.34 -0.19 -0.01 -0.11 -0.03 0.16 -0.16 0.00 0.17 -0.18 0.01 0.00 -0.00 -0.01 -0.00 0.02 -0.01 -0.01 -0.02 0.01 0.02 -0.00 -0.00 0.03 -0.01 -0.00 0.02 -0.00 0.03 0.02 -0.00 0.00 -0.03 0.04 -0.04 0.01 -0.00 0.02 -0.05 0.00 -0.00 0.22 -0.01 -0.06 -0.16 0.03 -0.17 0.04 -0.04 -0.00 -0.06 -0.00 0.04 -0.02 0.09 0.05 -0.09 0.09 0.01 0.01 -0.02 -0.00 0.02 0.01 0.01 -0.00 0.02 0.02 0.08 -0.02 -0.01 0.00 -0.01 -0.01 0.03 -0.03 0.00 0.08 -0.21 0.14 -0.12 0.02 0.01 0.03 0.12 0.05 -0.04 0.08 0.05 0.00 -0.02 -0.01 0.01 -0.02 -0.00 0.03 -0.01 0.01 0.03 -0.01 0.01 -0.02 0.06 0.04 0.01 -0.02 0.01 0.03 0.04 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 -0.01 -0.04 -0.03 -0.02 0.05 -0.06 -0.00 0.06 -0.07 0.00 0.02 -0.05 0.17 0.05 -0.25 0.22 0.19 0.33 -0.21 -0.37 0.07 0.01 -0.46 0.10 0.03 -0.03 0.04 -0.21 -0.11 -0.02 -0.02 0.13 -0.12 0.27 -0.00 0.07 -0.02 0.24 -0.02 -0.02 0.09 -0.01 -0.00 -0.04 0.03 -0.03 -0.01 0.01 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.02 -0.04 0.03 -0.03 -0.07 0.09 -0.03 -0.09 -0.08 -0.05 0.01 -0.00 0.01 0.03 0.01 0.01 0.01 0.00 0.01 -0.10 0.11 0.00 0.04 -0.09 0.06 -0.04 0.01 0.01 -0.07 0.03 0.19 0.26 -0.14 -0.02 -0.05 0.07 -0.03 -0.06 0.06 -0.03 -0.14 0.02 -0.02 -0.14 -0.01 -0.05 0.01 0.00 0.01 0.02 -0.02 0.01 0.03 0.02 0.02 0.03 -0.07 -0.02 0.07 0.05 0.13 0.04 -0.08 -0.03 0.22 0.14 0.07 -0.21 0.28 0.02 -0.25 0.27 0.00 0.02 -0.03 0.08 0.03 -0.10 0.09 0.09 0.14 -0.09 -0.15 0.03 0.00 -0.19 0.04 0.01 0.00 0.01 -0.04 -0.01 -0.00 -0.00 0.01 0.00 0.03 0.01 0.01 0.02 0.01 -0.01 0.00 -0.07 -0.03 -0.12 0.00 -0.10 -0.13 0.14 -0.17 -0.00 0.03 0.03 0.12 -0.03 0.09 0.08 -0.04 -0.05 0.22 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 -0.03 0.17 0.12 0.03 -0.06 -0.10 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.07 0.09 -0.07 0.01 0.00 -0.00 0.03 0.01 -0.33 -0.13 0.55 0.14 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.07 0.24 0.14 -0.06 0.24 0.12 -0.08 0.08 -0.02 0.01 -0.03 -0.01 0.02 0.01 0.02 0.01 -0.02 -0.01 0.02 0.01 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.09 0.14 -0.06 -0.00 0.04 -0.01 -0.12 -0.13 0.06 0.11 -0.04 0.03 0.14 0.00 -0.00 -0.13 -0.03 0.05 -0.02 -0.01 0.01 0.02 0.01 -0.03 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.04 -0.10 -0.06 0.04 0.07 0.07 -0.11 0.02 -0.09 0.01 0.13 0.24 -0.08 -0.17 0.16 0.11 -0.18 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.17 0.15 0.01 -0.00 -0.06 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.06 -0.05 0.27 0.32 -0.53 -0.23 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.26 0.18 0.04 0.09 0.06 0.04 0.17 0.09 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 0.01 -0.00 -0.00 0.01 -0.00 -0.04 0.12 0.01 0.04 -0.06 0.08 -0.02 -0.02 -0.00 0.01 -0.01 0.03 0.02 0.02 0.01 0.01 0.02 -0.05 0.33 0.16 -0.12 -0.27 -0.18 0.32 -0.11 -0.11 -0.20 -0.20 0.03 -0.13 0.00 -0.02 -0.03 -0.01 0.01 0.02 0.01 -0.03 0.01 -0.02 0.01 0.02 0.03 -0.03 -0.07 0.01 0.00 -0.05 0.09 -0.09 0.04 0.04 0.14 0.03 0.01 0.05 0.05 -0.00 0.02 -0.02 0.00 0.02 0.02 0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 -0.00 0.01 0.10 -0.08 -0.07 0.09 -0.03 0.07 0.05 0.06 0.04 0.11 0.08 0.05 0.05 0.01 0.05 0.02 0.06 0.06 0.02 0.03 0.03 0.02 0.06 0.04 -0.05 0.20 0.09 -0.14 -0.08 -0.24 -0.05 0.18 0.11 -0.30 -0.04 -0.07 0.14 -0.18 -0.00 0.13 -0.18 0.01 -0.01 0.03 0.01 0.02 -0.03 0.03 0.01 0.01 -0.01 -0.01 -0.00 0.01 -0.01 0.01 0.00 -0.12 -0.03 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 0.08 -0.11 -0.09 -0.09 -0.06 0.05 -0.08 0.08 -0.10 0.05 0.30 0.28 0.12 0.18 0.08 0.06 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.15 -0.14 0.03 -0.10 0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.06 -0.01 -0.02 0.00 -0.00 0.15 0.21 0.15 0.34 0.31 0.13 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.08 -0.01 -0.10 -0.07 -0.00 -0.10 -0.09 -0.27 -0.30 -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 -0.13 -0.05 -0.07 0.16 -0.16 -0.10 -0.08 0.04 0.08 0.01 -0.04 0.03 -0.05 -0.02 0.04 -0.00 -0.01 -0.00 -0.00 0.00 -0.05 0.14 0.03 -0.14 -0.03 -0.11 0.13 0.05 0.06 0.00 -0.00 0.06 -0.05 -0.03 0.00 -0.02 -0.02 -0.05 0.02 -0.06 0.06 -0.17 0.04 0.03 0.11 0.04 -0.11 0.12 -0.13 0.06 -0.03 -0.15 -0.04 0.01 0.03 0.04 0.08 -0.01 -0.01 0.02 -0.06 -0.02 0.03 -0.05 -0.00 -0.02 0.04 0.00 -0.01 0.01 0.00 -0.18 0.06 0.11 -0.18 -0.15 -0.00 0.14 -0.04 0.10 0.07 0.02 0.02 -0.09 -0.08 -0.03 -0.06 -0.05 -0.04 -0.00 0.11 0.07 -0.00 0.06 0.02 -0.01 -0.02 -0.05 -0.05 0.17 0.03 -0.16 -0.19 -0.39 -0.06 0.18 0.10 0.40 -0.02 0.08 -0.10 0.14 0.02 -0.09 0.14 -0.01 -0.01 -0.12 -0.03 -0.01 0.11 -0.12 -0.07 -0.06 0.01 0.08 0.02 -0.05 -0.01 -0.06 -0.01 -0.06 0.00 0.02 0.00 -0.00 -0.00 -0.04 0.09 0.02 -0.09 -0.02 -0.07 0.10 0.04 0.04 0.01 0.01 -0.10 0.08 0.03 -0.00 0.04 0.04 0.07 -0.02 0.10 -0.10 0.24 -0.06 -0.04 -0.15 -0.07 0.16 0.07 -0.08 0.04 -0.02 -0.11 -0.03 -0.01 -0.03 -0.05 -0.16 -0.02 0.04 0.01 -0.04 -0.02 0.02 -0.04 -0.00 0.04 -0.07 -0.01 0.02 -0.01 -0.00 0.25 -0.08 -0.16 0.23 0.26 0.02 0.09 -0.02 0.07 0.04 0.01 0.01 -0.06 -0.06 -0.02 -0.05 -0.03 -0.03 0.01 -0.18 -0.10 0.00 -0.08 -0.01 0.01 0.04 0.09 -0.03 0.11 0.02 -0.10 -0.12 -0.25 -0.03 0.11 0.06 0.30 -0.01 0.06 -0.07 0.11 0.02 -0.07 0.11 -0.01 0.02 0.21 0.05 -0.00 -0.18 0.21 0.11 0.10 -0.01 -0.14 -0.03 0.09 0.03 0.11 0.02 -0.02 0.00 0.01 -0.01 -0.01 0.00 0.03 0.02 0.01 -0.04 -0.01 -0.03 -0.02 0.00 -0.01 -0.09 -0.14 0.02 0.03 0.02 -0.02 -0.14 -0.10 0.13 -0.09 -0.05 0.06 0.10 0.03 -0.02 -0.14 -0.05 0.07 0.02 -0.03 0.01 0.00 0.00 0.00 -0.02 -0.14 -0.10 0.45 0.50 -0.17 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.04 -0.01 0.00 -0.01 0.14 0.07 0.04 0.17 0.12 0.00 0.05 0.01 0.04 0.01 0.01 -0.02 0.00 0.01 0.00 0.01 -0.00 0.00 0.05 -0.06 -0.05 0.01 -0.21 -0.18 0.07 -0.05 -0.05 -0.01 0.04 -0.01 -0.04 -0.04 -0.10 -0.00 0.06 0.04 -0.03 -0.01 0.01 0.01 -0.01 -0.01 0.02 -0.00 -0.00 0.08 0.21 0.00 0.02 -0.12 0.16 -0.07 -0.05 0.07 -0.03 -0.06 0.10 0.17 0.08 0.00 -0.01 0.00 0.00 -0.05 -0.02 0.01 0.17 0.06 0.05 -0.13 -0.04 -0.09 -0.15 -0.06 -0.07 -0.01 0.03 0.05 0.01 0.03 -0.01 0.00 -0.01 -0.06 0.02 0.01 -0.02 0.03 -0.03 -0.04 -0.08 -0.01 0.05 0.05 -0.07 0.05 0.03 0.10 0.02 0.00 0.03 0.02 -0.00 -0.05 -0.01 0.02 -0.04 -0.00 -0.01 0.05 0.00 0.01 0.01 0.05 0.01 0.01 0.01 0.02 -0.02 0.01 0.14 -0.01 -0.02 0.20 0.04 0.13 0.01 0.05 -0.11 0.11 0.05 0.06 0.02 -0.01 0.04 -0.00 0.02 0.02 -0.01 0.05 0.03 -0.01 0.01 0.01 -0.03 0.12 -0.07 -0.09 -0.12 -0.30 0.02 0.21 0.14 -0.37 0.01 -0.07 0.14 -0.15 -0.00 0.07 -0.15 0.02 -0.10 -0.31 -0.02 0.07 0.17 -0.25 0.02 -0.01 -0.09 0.15 0.08 -0.16 -0.19 -0.15 -0.02 0.01 -0.00 -0.01 -0.02 -0.01 0.00 0.06 0.02 0.02 -0.04 -0.01 -0.03 -0.06 -0.02 -0.03 0.03 -0.03 -0.08 -0.01 -0.06 0.02 0.01 0.04 0.07 -0.00 0.01 0.01 -0.06 0.06 0.06 0.11 0.01 -0.06 0.01 -0.02 0.02 0.01 0.04 0.01 -0.00 -0.03 -0.02 -0.07 0.01 0.05 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.02 -0.01 -0.07 -0.02 -0.01 -0.02 -0.06 0.05 0.03 -0.09 0.02 0.05 0.08 0.02 0.05 -0.00 0.02 -0.05 0.03 0.02 0.01 0.03 0.00 0.01 -0.00 -0.04 -0.03 0.00 -0.03 -0.02 0.00 -0.02 -0.01 -0.01 0.03 -0.04 -0.02 -0.03 -0.09 0.01 0.08 0.05 -0.15 0.01 -0.04 0.03 -0.05 -0.01 0.05 -0.06 0.01 0.16 0.49 0.03 -0.12 -0.27 0.39 -0.02 0.03 0.15 -0.25 -0.14 0.27 0.30 0.25 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 0.00 -0.04 -0.00 0.00 -0.02 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.06 0.02 -0.03 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.37 -0.20 -0.24 0.08 -0.00 0.50 0.02 0.00 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 0.01 0.15 0.47 -0.15 -0.12 0.05 -0.28 -0.27 -0.24 -0.04 -0.00 0.00 0.03 -0.02 0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.01 0.01 0.01 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 -0.03 -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 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.07 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.04 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 -0.01 0.00 0.00 0.02 -0.38 -0.04 -0.33 0.48 0.14 -0.10 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.02 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.03 0.03 -0.17 -0.38 0.07 -0.26 0.47 -0.01 -0.10 0.01 0.00 0.00 -0.02 -0.00 0.00 0.01 0.01 0.00 -0.01 -0.00 0.01 0.01 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 0.01 0.12 -0.02 0.07 -0.04 -0.02 -0.01 -0.09 0.08 -0.04 0.01 0.01 -0.06 -0.10 -0.12 0.01 0.06 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.02 0.03 0.07 -0.09 0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.04 -0.07 -0.05 -0.01 -0.04 -0.03 -0.03 0.07 0.14 -0.14 -0.10 0.01 0.01 0.01 -0.00 -0.00 -0.02 0.03 0.00 0.03 -0.04 -0.01 0.01 -0.04 0.10 0.05 -0.03 0.14 0.06 -0.04 -0.06 -0.09 -0.00 -0.01 -0.02 0.01 0.00 -0.00 0.01 0.01 0.01 0.02 -0.00 0.01 0.02 0.00 0.02 -0.04 0.00 0.01 0.34 0.27 -0.01 -0.25 -0.09 0.23 -0.15 -0.05 0.24 -0.24 -0.16 0.28 0.40 0.24 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 0.17 -0.17 -0.11 -0.01 0.03 -0.02 -0.01 0.06 0.09 0.05 0.01 0.02 -0.01 -0.03 -0.05 -0.05 0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.04 -0.04 -0.00 -0.02 0.10 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.05 0.17 -0.03 -0.15 0.03 0.05 -0.01 -0.01 0.03 0.04 -0.08 -0.05 0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.00 -0.03 0.04 0.01 -0.01 -0.04 -0.01 -0.03 -0.02 0.04 0.01 -0.03 -0.07 -0.08 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.02 0.04 0.00 -0.01 -0.14 0.01 -0.06 0.32 0.14 -0.14 -0.50 -0.39 0.08 0.35 0.05 -0.15 -0.11 -0.28 -0.02 0.02 -0.01 0.03 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.01 0.00 -0.01 0.00 -0.02 0.05 -0.09 -0.00 0.01 0.01 0.02 0.01 0.00 -0.03 -0.06 0.20 -0.12 -0.06 -0.09 0.03 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.03 0.02 -0.03 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 -0.35 0.23 0.55 0.56 -0.29 -0.14 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.02 -0.01 0.01 0.01 -0.00 0.02 0.01 0.05 0.05 0.00 -0.01 -0.00 0.01 0.01 0.02 0.00 -0.01 -0.00 0.02 -0.00 0.01 -0.00 0.01 0.00 -0.01 0.01 -0.00 -0.04 -0.00 0.00 0.01 -0.01 -0.00 0.05 0.03 -0.03 0.00 0.02 -0.02 -0.04 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.07 -0.18 -0.03 -0.06 0.40 0.13 -0.23 0.31 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.16 -0.13 0.06 -0.04 -0.18 -0.05 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.01 -0.12 -0.06 0.08 -0.08 0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.00 -0.01 0.23 0.19 0.09 0.03 0.03 -0.19 0.09 -0.01 -0.07 0.02 -0.06 -0.01 0.02 0.00 -0.00 0.01 -0.00 -0.01 -0.03 -0.03 -0.03 0.04 -0.09 -0.09 -0.19 -0.38 0.01 0.12 0.07 0.36 -0.05 0.04 -0.06 0.06 -0.02 0.02 0.05 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.02 -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 -0.07 -0.02 -0.03 -0.02 0.17 0.06 0.13 -0.16 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.01 -0.01 0.00 -0.02 0.00 0.01 0.01 0.05 0.03 0.07 0.09 0.03 0.03 0.00 -0.01 -0.00 0.00 0.00 0.00 0.02 -0.13 -0.08 -0.11 0.11 -0.01 -0.01 -0.00 0.00 0.02 0.00 -0.00 -0.04 -0.01 0.03 0.01 -0.04 -0.02 -0.02 0.21 0.15 0.01 0.14 0.12 0.21 -0.15 0.01 0.19 -0.11 0.02 -0.01 0.01 0.00 -0.01 0.02 -0.00 -0.01 -0.03 -0.03 -0.05 0.09 -0.06 -0.15 -0.24 -0.43 -0.08 0.09 0.02 -0.54 0.06 -0.09 0.01 -0.11 -0.05 -0.02 -0.11 0.01 -0.04 0.00 0.00 -0.02 -0.00 0.00 0.04 0.03 -0.02 0.00 0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.01 -0.00 -0.04 -0.01 -0.07 -0.04 0.04 -0.03 -0.00 0.03 0.05 0.11 -0.01 0.11 -0.05 -0.07 -0.09 0.01 0.07 0.08 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.03 -0.10 -0.03 -0.01 0.01 0.03 -0.00 0.01 0.01 0.01 -0.01 0.00 -0.13 -0.02 0.01 0.15 0.01 -0.01 -0.14 -0.11 0.00 0.04 -0.15 -0.09 0.00 -0.02 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.02 0.01 -0.00 -0.12 0.18 0.03 -0.07 0.22 0.01 -0.10 -0.33 -0.38 0.00 -0.01 0.01 0.01 0.02 0.04 0.00 -0.01 -0.00 0.04 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.34 0.04 0.02 -0.17 -0.03 0.04 0.40 0.26 -0.19 -0.03 0.10 -0.10 -0.11 0.08 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.05 -0.05 0.02 -0.01 -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 -0.05 0.17 0.09 -0.11 0.14 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.12 -0.09 0.11 -0.09 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.02 0.22 0.13 -0.06 0.22 0.16 -0.17 0.17 -0.02 -0.22 0.19 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.06 0.12 -0.06 -0.17 -0.25 -0.42 -0.14 0.05 -0.03 0.48 -0.05 0.10 0.04 0.11 0.09 0.03 0.12 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.13 0.12 -0.05 -0.02 0.01 -0.02 0.02 -0.01 0.01 0.03 0.05 0.09 -0.05 -0.05 -0.08 0.08 0.07 0.11 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.02 -0.10 -0.04 -0.04 0.04 -0.04 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.28 -0.07 -0.02 -0.16 -0.03 0.03 -0.28 -0.16 0.00 0.10 -0.12 -0.08 0.00 -0.02 -0.01 0.01 -0.02 -0.02 -0.01 0.00 -0.01 -0.00 0.01 0.00 -0.07 0.11 0.01 -0.05 0.10 -0.03 -0.06 -0.24 -0.26 0.00 -0.01 0.01 0.01 0.02 0.03 0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.00 0.30 0.03 -0.01 0.36 -0.05 -0.06 -0.36 -0.25 0.14 -0.00 -0.11 0.10 -0.04 -0.16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 0.10 -0.20 -0.02 -0.07 0.22 0.03 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.10 0.23 0.09 0.14 -0.24 -0.02 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.10 -0.09 -0.12 0.07 -0.01 0.02 -0.00 -0.00 -0.01 -0.00 0.00 0.03 0.00 -0.01 -0.00 0.02 0.01 0.01 0.18 0.11 -0.09 0.24 0.16 0.16 -0.16 0.04 0.23 -0.23 -0.04 -0.01 0.04 0.02 -0.01 0.03 -0.00 -0.01 -0.04 -0.05 -0.05 0.08 -0.07 -0.14 -0.19 -0.30 -0.15 -0.01 -0.08 -0.39 0.04 -0.09 -0.11 -0.08 -0.11 -0.07 -0.09 0.01 0.03 0.00 -0.00 0.03 -0.00 -0.01 -0.03 -0.02 0.01 -0.00 -0.01 0.01 -0.01 -0.02 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 -0.01 0.01 -0.00 0.03 -0.02 0.02 -0.02 0.01 -0.01 0.01 -0.02 -0.02 -0.07 0.10 0.03 -0.04 -0.03 -0.06 0.12 0.07 0.13 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.07 0.00 -0.11 0.05 -0.05 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.06 -0.01 0.03 0.03 0.04 -0.03 -0.43 -0.28 -0.06 0.17 -0.02 -0.03 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.11 -0.37 -0.20 0.05 -0.35 -0.05 0.08 0.30 0.39 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.08 0.02 -0.12 0.02 -0.01 -0.03 -0.02 0.04 0.08 0.01 0.01 0.14 0.04 -0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.05 0.03 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.02 0.01 -0.00 -0.01 -0.01 0.02 0.01 0.02 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.02 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.01 0.00 0.07 0.19 -0.07 -0.02 -0.18 0.07 -0.08 -0.06 -0.02 0.04 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.02 -0.08 -0.05 0.01 -0.06 -0.00 0.01 0.05 0.07 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 -0.01 0.00 0.02 -0.01 0.00 0.07 0.11 -0.09 -0.01 0.22 -0.09 0.38 0.27 -0.14 -0.56 -0.04 0.02 -0.48 0.06 0.12 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -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 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.10 0.03 0.16 -0.11 -0.03 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.11 0.03 -0.13 0.08 0.06 0.03 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.13 -0.01 0.15 0.10 0.03 0.13 -0.10 -0.03 -0.02 -0.11 -0.05 -0.04 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.40 -0.21 0.11 0.17 0.31 0.07 -0.37 -0.32 -0.23 0.03 -0.05 0.21 -0.18 -0.02 0.23 -0.19 0.05 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.02 0.01 -0.02 -0.04 -0.02 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.07 0.01 0.10 0.17 0.06 0.06 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.07 0.02 -0.08 -0.13 -0.10 -0.05 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.09 -0.02 0.09 0.06 0.02 0.07 0.16 0.07 0.04 0.17 0.08 0.06 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.01 -0.25 -0.12 0.07 0.11 0.20 0.05 -0.23 -0.20 0.37 -0.04 0.08 -0.34 0.29 0.04 -0.35 0.31 -0.08 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 0.01 -0.00 -0.02 -0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.02 -0.01 0.01 -0.01 -0.01 0.02 0.01 -0.03 -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 0.10 0.09 -0.05 0.04 -0.01 0.03 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.04 0.02 0.01 0.01 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.24 -0.48 -0.36 0.01 0.31 0.57 -0.24 -0.09 0.21 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.06 0.07 -0.01 0.02 -0.03 0.01 -0.00 -0.01 -0.02 0.02 0.01 -0.02 -0.04 -0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.10 0.06 -0.08 -0.03 0.04 -0.02 -0.05 0.05 0.02 0.07 -0.13 -0.08 0.01 -0.01 -0.01 0.01 0.00 0.05 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.09 0.06 0.05 0.17 -0.10 0.16 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.05 -0.04 -0.10 0.01 0.00 0.06 0.04 0.02 0.02 -0.13 -0.10 -0.03 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.01 0.03 0.02 -0.01 -0.04 -0.00 0.25 0.10 0.16 0.05 -0.32 -0.24 0.19 0.34 0.20 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 0.01 0.01 0.00 -0.02 -0.03 0.00 -0.02 0.02 -0.00 0.00 -0.28 0.36 -0.04 0.04 -0.15 0.09 0.03 -0.03 -0.14 0.06 0.08 -0.10 -0.22 -0.16 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.04 -0.01 -0.00 -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 -0.10 -0.08 0.07 0.02 0.02 -0.07 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.08 0.05 -0.05 -0.01 -0.01 0.05 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 -0.01 0.40 -0.21 0.11 -0.24 0.30 -0.27 0.06 0.21 0.12 -0.09 -0.23 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.07 0.11 0.36 -0.16 -0.12 0.11 -0.20 -0.17 -0.22 0.03 0.02 -0.11 -0.16 0.02 -0.08 0.19 0.01 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -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 0.02 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 -0.04 0.04 -0.03 -0.04 0.14 -0.00 0.00 0.00 0.01 -0.00 0.01 0.04 0.03 -0.03 0.03 0.02 -0.10 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.20 -0.10 0.06 -0.12 0.15 -0.14 -0.12 -0.39 -0.24 0.17 0.43 0.00 0.01 0.01 0.01 0.00 -0.02 -0.02 0.01 0.02 0.01 0.03 0.06 0.18 -0.08 -0.06 0.06 -0.10 -0.09 -0.12 -0.07 -0.03 0.21 0.33 -0.04 0.16 -0.36 -0.03 0.03 -0.02 0.01 -0.00 0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 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 0.03 0.00 0.08 -0.01 0.02 0.01 0.01 -0.01 -0.01 -0.02 -0.02 -0.03 -0.02 -0.03 0.01 0.02 0.01 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.03 -0.04 0.03 -0.04 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.03 -0.10 0.01 0.03 0.08 -0.27 -0.23 -0.14 0.51 0.39 0.13 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.07 0.04 -0.00 0.05 -0.03 -0.01 -0.06 -0.09 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 0.04 0.26 -0.04 0.08 -0.25 0.20 -0.00 -0.06 -0.17 0.18 0.14 -0.17 -0.20 -0.19 0.03 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.07 -0.02 0.03 -0.00 -0.02 0.03 0.04 0.00 -0.08 -0.07 -0.02 -0.03 0.02 0.02 0.00 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 0.05 0.03 -0.00 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.03 0.10 -0.01 -0.03 -0.08 -0.23 -0.21 -0.14 0.53 0.41 0.14 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.02 0.11 0.09 0.00 0.02 -0.05 0.02 -0.00 -0.06 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.04 -0.26 0.05 -0.03 0.22 -0.19 -0.00 0.05 0.16 -0.17 -0.14 0.17 0.20 0.18 -0.03 -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 -0.03 0.02 -0.02 0.01 -0.01 0.01 0.01 -0.02 -0.03 0.03 0.08 0.11 -0.09 -0.05 -0.01 -0.03 -0.02 -0.09 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.04 -0.07 0.03 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 0.60 0.37 0.00 0.55 0.27 0.10 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 0.07 -0.03 -0.03 -0.01 -0.07 0.05 0.03 0.09 0.15 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 -0.07 0.05 -0.00 -0.05 0.01 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 -0.02 0.00 -0.03 0.02 -0.00 0.02 -0.00 -0.01 -0.02 -0.09 0.13 0.00 0.04 0.04 0.03 -0.04 -0.06 -0.07 -0.00 0.00 0.00 0.01 0.00 -0.01 0.05 -0.07 -0.00 0.11 -0.08 0.09 -0.00 -0.00 0.00 -0.01 -0.01 0.05 0.03 -0.00 -0.02 0.01 0.01 0.01 -0.36 -0.21 -0.00 -0.11 0.08 0.02 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.28 -0.36 -0.02 -0.29 0.35 0.01 -0.14 0.21 0.06 -0.06 0.26 0.05 -0.00 -0.12 -0.05 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 -0.07 -0.15 0.00 -0.07 0.15 0.01 0.00 -0.10 0.08 -0.01 -0.25 0.07 -0.02 -0.02 -0.03 -0.02 -0.01 0.01 0.00 -0.05 -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 -0.01 0.03 -0.01 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.01 -0.02 -0.04 0.07 0.00 0.02 0.02 0.01 -0.02 -0.03 -0.04 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.02 -0.03 -0.00 0.05 -0.04 0.05 -0.01 -0.00 0.01 0.02 0.01 -0.07 0.01 0.00 -0.01 0.00 -0.00 -0.01 -0.18 -0.11 0.00 -0.06 0.04 0.01 0.02 -0.07 -0.04 -0.02 0.07 0.04 -0.38 0.49 0.02 0.38 -0.46 -0.02 -0.07 0.10 0.03 -0.03 0.12 0.03 0.00 -0.05 -0.02 -0.01 -0.01 -0.03 0.01 0.01 -0.01 0.01 0.01 0.02 -0.02 -0.01 0.10 0.19 -0.01 0.08 -0.22 -0.02 0.01 -0.15 0.06 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -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 -0.02 -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 0.01 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.05 0.04 -0.04 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.03 -0.00 -0.01 0.01 0.00 -0.17 0.59 0.29 0.15 -0.56 -0.28 -0.03 0.04 0.00 0.03 -0.04 -0.00 -0.00 0.01 0.00 -0.00 0.01 0.01 0.00 0.00 0.01 0.05 0.06 0.20 -0.07 -0.05 0.06 -0.11 -0.10 -0.15 -0.00 -0.00 0.01 0.02 -0.00 0.01 -0.02 -0.00 -0.00 -0.03 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -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 0.05 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 0.01 0.02 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 -0.01 -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 -0.03 -0.06 -0.06 -0.04 -0.00 -0.02 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.06 -0.07 -0.00 -0.06 0.06 0.00 0.01 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 0.02 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.01 -0.00 0.06 0.01 -0.01 -0.62 0.13 0.01 0.68 -0.16 0.00 0.02 0.04 0.07 -0.12 -0.09 0.08 0.13 0.13 -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 -0.02 0.02 -0.03 -0.01 0.03 0.01 0.02 -0.01 -0.00 0.17 -0.04 0.16 0.08 0.04 0.03 -0.13 -0.05 -0.15 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.01 -0.09 -0.06 0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 0.01 -0.56 -0.35 0.02 -0.19 0.19 0.04 -0.00 -0.03 -0.02 -0.02 0.05 0.01 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.27 -0.08 -0.02 0.02 -0.22 0.19 0.04 0.22 0.28 0.00 -0.02 -0.01 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.02 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.01 -0.00 0.22 -0.07 0.01 -0.02 0.01 -0.01 0.02 0.02 -0.01 0.05 0.01 -0.02 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.02 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.06 0.05 -0.00 0.00 -0.01 -0.00 0.02 -0.01 0.01 0.01 0.01 0.02 -0.09 0.00 -0.02 -0.03 -0.00 0.00 -0.02 -0.02 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.02 -0.08 -0.04 0.03 -0.08 -0.04 0.28 -0.33 0.03 0.30 -0.32 -0.04 -0.01 0.03 0.01 -0.01 0.03 0.01 0.01 0.01 0.02 0.01 -0.03 -0.07 -0.04 -0.03 -0.07 -0.03 -0.06 -0.03 0.41 0.04 0.11 0.26 -0.14 0.19 0.32 -0.11 -0.10 0.20 -0.02 0.00 0.16 -0.02 -0.03 0.11 0.11 -0.06 0.11 0.02 -0.09 0.11 0.06 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.01 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 0.01 -0.05 -0.03 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.02 -0.02 0.01 -0.04 -0.04 -0.08 -0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 -0.03 0.02 0.01 0.01 0.00 0.00 -0.00 0.00 -0.06 0.33 0.16 -0.10 0.33 0.20 -0.02 0.02 -0.00 -0.02 0.03 0.00 -0.03 0.05 0.01 -0.01 0.03 -0.00 0.00 0.00 0.04 -0.07 0.15 0.31 0.19 0.13 0.35 0.14 0.29 0.15 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.23 -0.01 0.00 0.21 -0.03 -0.04 0.16 0.18 -0.08 0.17 0.02 -0.12 0.18 0.09 0.04 -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 -0.01 0.02 -0.02 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 0.02 0.03 -0.02 0.00 0.00 -0.01 -0.00 0.03 -0.02 0.01 0.02 0.02 0.05 0.04 -0.00 0.01 -0.05 0.00 0.00 -0.06 -0.05 0.03 0.02 0.01 0.00 0.01 -0.00 0.00 0.03 -0.19 -0.09 0.06 -0.19 -0.11 -0.13 0.16 -0.02 -0.15 0.16 0.02 -0.02 0.05 0.01 -0.02 0.06 0.01 0.02 0.01 0.03 0.04 -0.08 -0.18 -0.11 -0.08 -0.21 -0.08 -0.17 -0.09 -0.19 -0.02 -0.06 -0.12 0.07 -0.08 -0.13 0.06 0.04 0.33 -0.02 0.00 0.31 -0.04 -0.06 0.24 0.27 -0.13 0.27 0.03 -0.18 0.27 0.13 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 -0.01 0.02 -0.02 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.00 0.00 -0.01 -0.01 0.03 -0.02 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 -0.10 -0.01 0.02 0.11 0.01 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.05 0.06 -0.01 -0.06 0.07 0.01 -0.03 0.08 0.02 -0.02 0.07 0.02 0.02 0.03 0.07 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.01 0.01 0.00 0.02 -0.01 0.01 0.03 -0.01 -0.01 0.48 -0.07 0.02 0.45 -0.09 -0.07 -0.22 -0.33 0.12 -0.41 0.08 0.03 -0.37 0.05 -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 -0.02 -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 -0.04 -0.03 0.08 -0.05 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.05 0.04 -0.09 0.06 -0.01 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 -0.06 0.22 0.09 -0.08 0.23 0.11 -0.23 0.32 -0.01 -0.25 0.31 0.04 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.06 -0.17 -0.09 -0.12 -0.04 -0.18 0.05 -0.17 -0.08 0.35 0.08 0.13 0.20 -0.25 0.03 0.24 -0.29 -0.02 -0.06 0.01 -0.00 -0.06 0.01 0.01 0.02 0.03 -0.01 0.04 -0.01 0.00 0.03 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 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 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.07 -0.06 -0.05 0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.07 0.06 0.05 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 -0.00 -0.10 0.38 0.16 -0.14 0.39 0.19 0.15 -0.20 0.01 0.16 -0.20 -0.02 0.01 0.01 0.01 -0.01 0.02 0.02 0.01 0.01 0.00 0.09 -0.28 -0.13 -0.19 -0.06 -0.29 0.09 -0.28 -0.12 -0.20 -0.05 -0.07 -0.11 0.15 -0.01 -0.13 0.17 0.01 0.02 -0.00 0.00 0.03 -0.01 -0.00 -0.01 -0.01 0.00 -0.02 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 0.01 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.01 0.01 0.01 -0.03 -0.02 -0.01 0.04 0.03 -0.00 0.02 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 -0.05 -0.02 0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.01 0.00 -0.00 0.06 -0.07 -0.43 0.18 -0.38 -0.02 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.02 0.45 0.14 -0.10 0.24 0.25 0.08 0.19 0.45 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.01 0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.07 -0.04 -0.01 -0.06 -0.01 0.05 -0.00 0.01 0.00 0.02 -0.01 0.02 0.01 -0.02 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 0.00 -0.02 -0.00 -0.00 0.00 0.01 -0.00 -0.03 -0.03 0.00 -0.06 -0.05 0.03 0.04 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.03 -0.02 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.03 0.13 0.59 -0.25 0.48 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.06 0.33 0.09 -0.07 0.18 0.13 0.05 0.14 0.34 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.04 0.01 -0.02 0.00 -0.01 0.03 -0.00 -0.05 -0.04 -0.01 -0.04 -0.01 0.04 0.00 0.01 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -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 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.02 0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.02 0.01 0.04 -0.02 -0.00 -0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.07 0.02 -0.01 0.01 -0.03 -0.06 -0.03 -0.01 0.05 -0.15 0.45 0.12 0.48 0.33 -0.38 0.22 -0.42 -0.17 -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 -0.00 0.00 0.01 0.02 0.01 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -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 0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.03 0.03 -0.16 0.07 -0.10 0.01 -0.03 0.12 -0.01 0.05 0.07 -0.01 0.01 -0.02 -0.02 0.08 0.28 0.60 0.43 -0.20 0.16 -0.48 0.08 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.01 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.04 -0.02 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.07 -0.01 0.03 -0.01 -0.03 -0.02 -0.02 0.01 -0.00 -0.00 0.01 -0.01 0.00 0.01 0.02 0.01 -0.02 -0.00 -0.02 -0.01 0.01 -0.00 0.01 0.01 -0.11 -0.10 0.65 -0.29 0.38 -0.03 0.12 -0.49 0.06 0.02 0.02 0.00 0.01 -0.00 -0.01 0.02 0.07 0.15 0.11 -0.05 0.03 -0.12 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 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 0.00 0.03 0.02 -0.02 0.00 -0.04 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.04 0.02 0.02 0.00 -0.00 0.04 0.04 0.00 0.04 0.05 0.02 -0.02 0.06 -0.03 0.01 -0.01 0.02 0.04 0.03 0.01 -0.05 -0.02 0.06 -0.08 0.03 0.02 0.03 -0.09 -0.01 -0.02 0.06 0.01 -0.01 -0.04 -0.07 -0.10 -0.08 -0.07 0.04 -0.12 -0.30 -0.07 -0.09 -0.15 0.29 -0.14 -0.14 0.20 0.03 0.25 -0.46 -0.05 0.56 0.13 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.03 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.03 0.01 -0.03 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 -0.20 -0.13 -0.11 -0.00 -0.00 -0.26 0.01 0.00 0.01 0.01 0.00 -0.00 -0.03 0.07 0.02 0.05 -0.13 0.01 -0.13 -0.09 0.04 0.09 -0.31 0.49 -0.14 -0.08 -0.23 0.58 0.04 0.11 0.01 0.00 -0.00 -0.01 -0.02 -0.02 -0.02 -0.01 0.01 -0.02 -0.04 -0.01 -0.01 -0.02 0.04 -0.03 -0.03 0.04 0.00 0.05 -0.09 -0.01 0.11 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 0.01 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 0.04 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.03 -0.02 0.01 0.00 -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 -0.20 -0.06 -0.27 -0.29 -0.16 0.11 -0.03 -0.00 -0.01 0.00 0.00 -0.03 -0.00 0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.27 -0.06 0.05 0.19 0.33 0.46 0.38 0.29 -0.20 -0.04 -0.04 -0.01 -0.06 -0.01 0.05 -0.03 -0.03 0.05 0.02 0.06 -0.11 -0.01 0.13 0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.04 0.01 -0.03 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.03 0.00 -0.03 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.02 0.02 0.03 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.02 -0.02 -0.01 0.01 0.64 0.06 0.20 -0.00 -0.07 0.63 -0.01 -0.10 -0.33 -0.02 0.06 0.03 0.05 0.04 -0.03 0.03 -0.03 -0.01 -0.02 -0.01 0.01 0.01 0.03 0.03 0.02 0.01 -0.01 0.01 0.05 0.01 0.01 0.02 -0.04 0.01 0.01 0.00 0.00 -0.01 0.02 -0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 -0.03 -0.03 0.02 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.04 -0.03 -0.02 -0.00 -0.00 -0.06 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.13 -0.34 -0.07 -0.20 0.53 -0.07 0.54 0.35 -0.22 0.01 -0.04 0.14 0.00 0.01 -0.07 0.16 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.01 0.00 -0.02 0.04 0.01 0.02 -0.01 0.01 -0.02 0.04 -0.00 -0.04 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 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 -0.01 -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 -0.01 -0.00 -0.02 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.03 0.00 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.01 -0.00 0.01 -0.02 0.01 0.01 0.03 0.03 0.02 -0.01 -0.01 0.00 -0.01 -0.03 0.07 -0.01 0.06 0.06 0.03 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.02 -0.00 0.01 -0.02 0.60 0.15 -0.08 0.30 -0.52 -0.09 -0.11 0.08 -0.01 0.15 -0.27 0.01 0.31 0.07 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 0.02 -0.05 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.65 0.03 0.11 0.10 -0.35 0.54 -0.03 -0.04 -0.07 -0.05 -0.06 0.03 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.04 -0.11 0.18 -0.06 -0.03 -0.10 0.22 0.01 0.04 0.02 0.01 -0.00 -0.02 -0.03 -0.04 -0.03 -0.03 0.02 -0.00 0.03 0.01 -0.00 0.01 -0.02 -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 -0.00 -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 -0.01 0.00 -0.01 -0.05 -0.05 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.09 0.00 0.01 0.01 -0.05 0.07 0.21 0.29 0.50 0.36 0.45 -0.21 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.03 -0.01 -0.00 -0.02 0.03 0.00 0.01 -0.16 -0.04 0.01 0.11 0.18 0.25 0.21 0.17 -0.11 -0.01 -0.02 -0.01 -0.02 -0.01 0.02 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.05 0.19 -0.38 0.06 0.04 -0.10 -0.15 -0.01 -0.06 -0.06 0.02 -0.04 -0.00 -0.27 0.62 -0.05 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.01 -0.01 0.15 0.30 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.16 -0.20 -0.17 0.03 0.02 0.00 0.06 -0.02 -0.00 0.01 -0.03 0.04 0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 -0.13 -0.04 0.05 -0.10 -0.04 -0.06 -0.06 -0.12 -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 -0.02 -0.00 0.00 0.01 -0.00 0.08 -0.12 -0.02 0.05 -0.03 0.07 0.02 0.01 -0.02 -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 0.01 -0.03 -0.05 -0.10 0.18 -0.04 0.10 -0.25 -0.32 -0.01 -0.06 -0.07 -0.01 0.02 -0.01 0.18 -0.26 0.10 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.03 -0.01 -0.18 0.43 0.52 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.03 0.01 0.00 -0.01 0.00 -0.01 0.03 0.04 -0.04 -0.06 -0.02 -0.02 0.01 0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.04 0.15 0.06 -0.05 0.13 0.13 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 -0.02 0.01 -0.02 -0.00 0.00 0.01 -0.00 0.14 -0.20 -0.03 0.10 -0.04 0.12 0.05 0.03 -0.04 -0.02 -0.00 -0.00 0.03 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.05 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 0.01 0.00 -0.00 -0.00 -0.46 0.38 -0.11 -0.08 -0.49 -0.30 0.01 -0.11 0.53 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 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 0.00 -0.00 0.00 0.00 0.00 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 0.04 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.47 0.13 -0.03 -0.37 0.52 -0.01 -0.10 -0.30 0.50 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.02 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 -0.04 -0.04 0.05 -0.01 -0.01 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.07 0.64 0.09 -0.26 -0.22 0.29 -0.15 -0.14 -0.57 0.00 -0.00 0.01 -0.00 -0.02 -0.02 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 -0.03 -0.01 0.00 0.33 0.27 -0.35 0.20 0.12 0.79 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.03 -0.03 0.04 -0.03 -0.03 -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 -0.05 -0.00 -0.04 -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 -0.11 -0.27 0.49 0.77 0.25 -0.04 0.01 0.01 -0.01 0.01 0.01 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.09 -0.03 0.01 -0.04 0.05 -0.00 0.01 0.03 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.04 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.18 -0.23 0.58 0.62 0.21 0.00 -0.23 0.29 -0.11 -0.02 -0.00 0.00 -0.01 0.02 -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 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 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 0.05 -0.02 0.02 -0.04 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.02 -0.02 -0.01 -0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.06 -0.01 -0.03 -0.02 0.03 0.00 0.00 0.02 -0.01 -0.11 0.61 -0.12 -0.53 -0.34 -0.26 0.22 -0.06 0.03 0.17 0.11 0.00 0.03 -0.17 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 -0.07 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.13 0.22 -0.08 -0.08 -0.16 0.94 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.03 -0.03 0.03 0.01 0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 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 -0.03 -0.03 0.07 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.07 -0.00 -0.01 0.01 -0.01 -0.00 0.00 0.47 0.37 -0.46 -0.12 -0.07 -0.42 0.00 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 -0.01 -0.02 0.20 0.02 -0.14 -0.12 0.14 0.09 0.08 0.32 0.00 0.01 -0.03 0.00 0.02 0.01 0.03 -0.02 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.03 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.06 -0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.08 0.20 -0.38 0.35 0.11 -0.01 0.01 0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.16 -0.03 -0.00 0.28 -0.40 -0.00 -0.11 -0.31 0.54 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -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 -0.02 0.02 0.03 -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 -0.01 -0.01 0.01 0.01 0.01 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.13 0.02 0.03 0.02 -0.03 0.02 0.02 0.09 0.00 0.07 -0.35 0.03 0.13 0.08 -0.44 0.35 -0.11 0.11 0.58 0.35 0.01 -0.03 0.10 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.07 -0.04 -0.00 0.00 -0.01 0.00 0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.12 -0.10 0.12 0.07 0.04 0.24 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 -0.08 0.66 0.09 0.15 0.11 -0.17 0.14 0.11 0.52 -0.00 -0.02 0.11 0.00 0.01 0.01 -0.01 0.01 0.00 -0.02 -0.14 -0.08 -0.00 0.04 -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 -0.01 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 0.01 -0.03 0.01 -0.08 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 -0.05 0.02 0.01 -0.00 -0.04 -0.03 0.04 0.02 0.01 0.07 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 -0.02 0.00 -0.04 0.06 -0.00 0.00 0.01 -0.02 -0.01 0.12 0.02 0.02 0.01 -0.02 0.03 0.03 0.12 -0.00 -0.01 0.04 -0.06 -0.28 -0.17 0.31 -0.26 0.06 0.04 0.24 0.13 0.00 -0.15 0.75 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 0.02 -0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.07 0.03 -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 -0.09 -0.23 0.42 -0.20 -0.06 0.01 -0.01 -0.01 0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 0.03 0.01 0.00 -0.00 0.00 -0.00 0.55 0.17 -0.03 0.32 -0.48 0.00 -0.04 -0.07 0.14 -0.00 0.02 0.00 0.01 0.00 -0.01 0.01 0.00 0.02 -0.00 -0.00 0.01 -0.01 -0.03 -0.02 0.03 -0.03 0.01 0.00 0.03 0.02 0.00 -0.02 0.09 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.03 0.04 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.06 -0.03 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 0.09 0.23 -0.43 0.37 0.12 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.02 0.05 0.02 0.00 0.00 -0.00 0.00 0.59 0.17 -0.02 0.03 -0.06 0.01 0.07 0.22 -0.39 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -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 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.04 -0.07 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 -0.17 -0.13 0.17 0.05 0.03 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 0.03 -0.18 -0.04 -0.49 -0.40 0.51 0.11 0.10 0.37 0.00 0.02 -0.12 -0.01 -0.03 -0.02 -0.01 0.01 -0.00 -0.01 -0.03 -0.02 0.00 0.01 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -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 0.05 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 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.17 0.24 -0.63 0.67 0.22 0.02 0.01 -0.03 0.02 -0.05 -0.01 0.00 -0.01 0.01 -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 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -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 -0.04 -0.08 -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 -0.02 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.01 -0.07 -0.06 0.07 0.01 0.01 0.03 -0.02 -0.13 0.66 0.13 0.56 0.34 0.00 -0.00 -0.00 0.03 0.16 0.09 -0.00 -0.04 0.19 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 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 0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.09 0.09 -0.25 -0.22 -0.08 0.01 -0.56 0.69 -0.25 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 -0.07 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 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.48 0.80 -0.25 0.03 0.03 -0.24 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 16 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 16 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.97207 31.97207 30.97376 15.99491 15.99491 15.99491 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 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 1.00783 1.00783 1.00783 1.00783 329.05205 4502.92380 8217.12763 9549.22037 0.9994 -0.03452 0.00386 0.03427 0.99804 0.05228 -0.00566 -0.05212 0.99863 asymmetric 1 0.01924 0.01054 0.00907 0.40079 0.21963 0.18899 817251.1 22.87 55.74 58.03 77.30 89.66 98.44 113.62 129.72 139.00 145.21 160.86 176.79 195.06 214.69 227.10 256.77 268.45 323.21 341.35 345.14 377.53 386.12 418.63 428.77 453.44 462.68 515.28 521.00 549.50 576.28 591.62 665.68 685.29 694.48 785.82 872.58 904.40 993.29 1094.54 1099.75 1131.28 1148.07 1153.74 1192.41 1199.43 1220.97 1256.72 1298.23 1343.74 1390.02 1398.97 1452.28 1474.98 1496.52 1554.88 1599.73 1609.49 1615.15 1646.43 1678.07 1685.92 1688.21 1715.30 1726.13 1816.44 1884.25 1885.24 1893.30 1906.51 1942.07 2007.74 2011.94 2012.79 2038.87 2046.59 2048.43 2088.24 2096.71 2114.22 2117.15 2117.50 2134.65 2135.24 2144.81 2146.75 2149.77 2161.48 2169.32 2172.88 2441.40 2486.92 4363.70 4368.26 4370.81 4380.94 4393.95 4417.03 4443.21 4451.11 4453.58 4458.04 4463.40 4465.40 4469.06 4469.30 4494.30 4504.17 4517.14 4529.03 4585.05 4624.43 0.311274 0.335134 0.336078 0.255864 -1961.891935 -1961.868075 -1961.867131 -1961.947345 210.300 83.436 168.825 0.000 0.000 0.000 0.889 2.981 43.268 0.889 2.981 34.223 208.522 77.474 91.334 1 0.593 1.986 7.090 2 0.594 1.981 5.323 3 0.594 1.981 5.243 4 0.596 1.976 4.675 5 0.597 1.972 4.382 6 0.598 1.969 4.198 7 0.600 1.963 3.916 8 0.602 1.956 3.657 9 0.603 1.952 3.522 10 0.604 1.948 3.436 11 0.607 1.940 3.237 12 0.610 1.930 3.055 13 0.613 1.918 2.865 14 0.618 1.904 2.682 15 0.621 1.894 2.576 16 0.629 1.869 2.344 17 0.632 1.858 2.262 18 0.649 1.804 1.921 19 0.656 1.784 1.823 20 0.657 1.779 1.804 21 0.670 1.742 1.646 22 0.673 1.731 1.607 23 0.687 1.691 1.468 24 0.691 1.677 1.428 25 0.703 1.645 1.335 26 0.707 1.632 1.302 27 0.733 1.559 1.130 28 0.736 1.550 1.113 29 0.751 1.509 1.032 30 0.766 1.469 0.961 31 0.775 1.446 0.922 32 0.820 1.333 0.758 33 0.833 1.303 0.720 34 0.839 1.288 0.703 35 0.901 1.148 0.552 36 0.965 1.018 0.439 0.307008e+26 25.487149 58.686330 0.194474e+11 10.288861 23.690979 0.100000e+01 0.000000 0.000000 0.234612e+09 8.370351 19.273445 0.672879e+07 6.827937 15.721906 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.1408 0.3320 -2.6834 7.6355 -138.6339 -129.2087 -139.5970 -9.8703 7.1645 7.5725 -2.8207 6.6045 -3.7838 -9.8703 7.1645 7.5725 -159.8778 24.8019 3.1339 -22.9207 -39.1244 -39.5749 -16.0552 0.3231 -35.2072 21.0701 -4874.3390 -2264.2886 -1258.3488 -197.6042 145.1384 -56.3951 72.1391 16.4046 4.8591 -1200.5444 -1087.3891 -645.1236 -5.6851 -9.6191 -17.8067 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1962.2032092 3.637E-9 7.137E-6 0.3112745 0.335134 -1961.8680752 -1961.867131 -1961.9473454 -5.8860838,6.5525324,-0.6664486,-6.8785308,-5.3318618,-4.1685275 C01 [X(C10H20N1O5P1S2)] 2.5690077 -0.6136526 -1.4310583 -0.3654178 -0.0948635 -0.2491114 -0.0706689 -0.3144957 -0.05807 -0.2524889 -0.0252024 -0.5624566 -1.4920189 -0.2892819 -0.2196248 -0.3086918 -0.6566898 -0.0709697 -0.3109484 -0.0981819 -0.6027912 3.3020798 0.2413552 0.1898267 0.3481018 2.58811 -0.0132017 0.5476186 0.0596586 2.3991339 -1.0037302 -0.0382963 0.0773088 -0.00782 -2.1848829 0.6710267 -0.0634924 0.551596 -1.1101632 -1.35676 0.6632405 0.2099588 0.5499292 -2.0567008 -0.2094247 0.0323187 -0.1844455 -0.8407694 -1.0323289 0.4831664 0.4472451 0.6251749 -0.9435336 -0.4367472 0.80077 -0.5390736 -1.5710712 -0.8500535 0.2650321 0.2806041 0.3112357 -1.7274731 -0.5221212 0.2954794 -0.1709037 -0.7516353 -0.8358846 0.3259727 -0.1656045 0.3751794 -1.1634442 0.3514488 -0.0150847 0.4390689 -1.2842116 -1.2683234 0.8360832 0.6107994 0.620216 -1.3935502 -0.1997233 0.8830529 -0.4826587 -1.1039238 0.2485532 -0.0684522 0.0487077 -0.071181 -0.1037386 0.0117742 0.0625581 0.0460055 -0.2528828 1.2342908 -0.460896 -0.9030493 -0.1676695 1.8822184 0.6212276 -1.3551151 0.5555044 1.3803395 0.399977 -0.4368616 0.1747846 -0.1613187 1.2788197 -0.3468583 0.0340638 -0.0824584 0.3696425 0.4120334 -0.0868452 0.0091139 -0.3782504 1.3731659 0.0660334 0.0780484 -0.1975743 0.3426323 0.2561325 0.0281971 -0.0134645 0.2274831 0.317057 -0.2947766 0.0906626 -0.2841161 0.353307 1.3658856 -1.0617677 -0.1869026 -1.3240975 2.2384509 0.1179569 -0.6581032 0.1580331 2.4534551 0.0958211 0.0186535 0.0091751 0.0072857 -0.0452307 0.1151332 0.0035673 0.1092533 -0.0058269 -0.0426245 0.0870532 0.0059559 0.0901089 -0.04667 -0.0424437 0.0183727 -0.0111837 0.0877983 0.9095645 -0.3258042 -0.2300854 -0.4484788 0.7290071 0.33578 -0.1946619 0.156272 0.4578957 -0.1506896 0.0302482 0.0202973 -0.0070708 0.010193 -0.10031 -0.0093532 -0.0361621 0.0651266 0.04076 -0.00646 -0.0220716 -0.0722018 0.0316603 -0.0062868 0.0233339 -0.0085246 0.1393323 -0.014628 -0.0536739 -0.0730696 -0.0577942 0.1079496 -0.0165425 0.0254298 -0.0061102 0.0624616 0.0814573 -0.0062355 -0.0800364 -0.0055382 -0.0355764 0.0250944 -0.0319387 -0.0721868 -0.0601015 -0.1011524 0.0416988 0.022588 -0.069412 0.0119811 0.0483978 0.0323384 0.0072382 0.0633178 -0.068688 -0.0889601 -0.0634535 0.0193969 -0.0470682 -0.0188812 -0.0941975 -0.0212785 0.0414548 0.0577036 -0.0088743 0.0392257 0.0584611 -0.0085169 -0.0545035 0.0461006 0.0531088 -0.1179985 0.0750376 -0.0540011 -0.0766139 -0.1178378 0.0602691 -0.0144415 -0.0322872 0.0276337 -0.0647072 -0.1129868 -0.0678026 0.0494256 -0.0160451 0.0769024 0.0686213 0.0021043 0.0745776 0.0464948 0.1167035 0.0747597 0.0040528 0.0480817 -0.0017751 0.0326615 0.0162315 -0.0396582 0.1071285 -0.1314292 -0.0561231 0.0552323 -0.0235423 0.0926861 0.0050679 0.0147455 0.0324316 0.0434564 0.0596138 0.0973471 0.0129663 0.0918514 -0.1097318 0.0257302 0.0286519 0.0128568 0.0594853 0.059362 -0.0623742 -0.0576464 -0.0596896 0.0243728 -0.1121898 -0.0527614 -0.0396395 -0.0841611 0.0571318 0.0088113 0.02647 0.0198001 -0.1474917 0.0345136 0.0215876 0.0451955 0.1029876 -0.0453996 -0.0137542 -0.0381673 -0.0595341 0.0836485 -0.0490515 -0.0710234 -0.064976 0.0244551 0.0462182 0.037609 0.0244289 -0.0015867 0.1016956 0.0594526 0.0652387 0.0169027 -0.1323599 -0.0001121 0.0071537 -0.0578002 0.043756 0.0573763 -0.0465431 -0.0336625 -0.0882041 -0.0931329 -0.0122228 -0.0205175 0.0708924 0.0165307 -0.0613744 0.0004928 0.0481997 0.1028402 0.0414828 -0.0370007 0.106681 0.0631371 0.1090416 -0.0396718 -0.0503304 0.0379126 -0.0521558 0.1018593 0.0429974 -0.0269876 -0.00308 -0.0854908 -0.0573676 0.1192236 0.0189741 0.1218069 0.0089665 0.0601279 -0.0242297 -0.0124152 -0.0477143 0.0794195 -0.0462201 -0.0522424 -0.0652898 -0.1140207 297.2447973|-5.7626953|274.0721587|-2.8893267|5.7647806|261.1255617 -0.000003826 0.000001026 0.000008253 0.000004732 -0.000006559 -0.000008278 -0.000011141 -0.000006951 -0.000010787 0.000005591 0.000006058 0.000005830 0.000001234 -0.000005038 0.000002034 0.000000594 0.000001464 0.000010611 0.000009956 -0.000027162 -0.000001643 -0.000005397 0.000001850 -0.000008279 0.000024959 -0.000013314 -0.000015174 0.000004827 0.000002335 -0.000002649 -0.000033141 0.000018792 0.000009756 -0.000001053 -0.000004464 -0.000007015 0.000001239 -0.000003354 -0.000005148 -0.000007527 -0.000001544 0.000003050 -0.000002401 0.000020625 0.000012581 -0.000003975 0.000000135 -0.000005889 0.000001042 0.000000900 -0.000002195 0.000006783 -0.000004267 0.000000817 0.000000577 0.000006372 0.000007906 -0.000006146 0.000004225 0.000002667 -0.000006845 0.000000639 -0.000001826 -0.000005261 -0.000002577 -0.000005019 0.000000991 -0.000002146 -0.000003177 0.000005544 -0.000003234 -0.000001817 0.000002155 -0.000000735 -0.000004819 0.000001121 0.000002076 0.000002525 -0.000004824 0.000001157 0.000002529 0.000000376 -0.000000493 -0.000000966 -0.000002667 -0.000002329 -0.000001073 0.000000227 -0.000004522 -0.000003196 0.000001783 -0.000001516 -0.000001373 0.000003208 0.000002082 0.000000553 0.000001273 0.000000462 0.000001472 0.000003741 -0.000001323 0.000001473 0.000005704 0.000003971 0.000005336 0.000002692 0.000006736 -0.000001955 0.000000033 0.000004717 0.000006107 0.000001823 0.000002301 0.000006380 0.000001998 0.000003605 0.000002396 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5509,.1204,2.1397;-3.8389,-.92,-.0847;-1.9818,-.3551,.1127;-1.4917,.8944,-.7746;-.8214,-1.3613,-.3657;2.6592,-.4049,-1.2711;.4559,2.4691,1.4256;2.672,-.8694,.9395;1.6174,1.0211,.1125;.3009,.1845,2.0852;.8118,1.3226,1.2105;-2.1599,2.1979,-.6977;-.8484,-2.7819,-.0073;1.7607,2.0263,-.9597;2.3444,-.1698,.0012;-1.8659,2.9373,-1.9811;.4728,-3.376,-.4342;3.5935,-1.4959,-1.5477;5.0237,-1.0376,-1.3515;.664,-.7945,1.8062;.5964,.3906,3.1157;-1.7633,2.7178,.1764;-3.2334,2.0397,-.569;-1.6908,-3.2449,-.525;-1.0009,-2.8724,1.0718;1.2804,1.6664,-1.8686;2.8166,2.2134,-1.1525;1.2878,2.9453,-.6302;-.792,3.083,-2.1139;-2.3448,3.9203,-1.9435;-2.2599,2.392,-2.8422;.4626,-4.4508,-.2309;1.2989,-2.9267,.1185;.6355,-3.228,-1.5046;3.3858,-1.7491,-2.5865;3.342,-2.3456,-.9141;5.7018,-1.8523,-1.6221;5.2465,-.1777,-1.9885;5.2117,-.7674,-.3099; Gaussian 16 2-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C10H20NO5PS2)] 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 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5509,.1204,2.1397;-3.8389,-.92,-.0847;-1.9818,-.3551,.1127;-1.4917,.8944,-.7746;-.8214,-1.3613,-.3657;2.6591,-.4049,-1.2711;.4559,2.4691,1.4256;2.672,-.8694,.9395;1.6174,1.0211,.1125;.3009,.1845,2.0852;.8118,1.3226,1.2105;-2.1599,2.1979,-.6977;-.8484,-2.7819,-.0073;1.7607,2.0263,-.9597;2.3444,-.1698,.0012;-1.8659,2.9373,-1.9811;.4728,-3.376,-.4342;3.5935,-1.4959,-1.5477;5.0237,-1.0376,-1.3515;.664,-.7945,1.8062;.5964,.3906,3.1157;-1.7633,2.7178,.1764;-3.2334,2.0397,-.569;-1.6908,-3.2449,-.525;-1.0009,-2.8724,1.0718;1.2804,1.6664,-1.8686;2.8166,2.2134,-1.1525;1.2878,2.9453,-.6302;-.792,3.083,-2.1139;-2.3448,3.9203,-1.9435;-2.2599,2.392,-2.8422;.4626,-4.4508,-.2309;1.2989,-2.9267,.1185;.6355,-3.228,-1.5046;3.3858,-1.7491,-2.5865;3.342,-2.3456,-.9141;5.7018,-1.8523,-1.6221;5.2465,-.1777,-1.9885;5.2117,-.7674,-.3099; oldchk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G1_insectic #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 Mecarbam CONF1063 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 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 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 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 581 A 562 A 562 886 581 87 87 2175.6522299251 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0512191096 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.356332 0.000000 2.126186 1.951078 0.000000 3.015926 3.045839 1.608967 0.000000 3.000760 3.062507 1.608658 2.388484 0.000000 5.443707 6.625497 4.843106 4.377710 3.721383 0.000000 3.170743 5.675519 3.955024 3.333695 4.417228 4.515068 0.000000 4.500341 6.591149 4.754602 4.835919 3.761581 2.258968 4.036442 0.000000 3.867732 5.794636 3.853367 3.235682 3.442731 2.243403 2.273754 2.317417 0.000000 1.853708 4.802713 3.064786 3.449042 3.107436 4.144104 2.382884 2.836480 2.514930 0.000000 2.809115 5.323059 3.438596 3.070799 3.514932 3.543288 1.219567 2.887690 1.394815 1.523600 0.000000 3.569021 3.593840 2.684467 1.466803 3.817060 5.506986 3.380017 5.952892 4.038522 4.225388 3.638453 0.000000 3.677821 3.523645 2.681129 3.810283 1.465387 4.421572 5.597060 4.116694 4.534048 3.807790 4.591941 5.195737 0.000000 4.919913 6.387555 4.563679 3.448667 4.300663 2.610516 2.754672 3.580940 1.476657 3.846392 2.470890 3.933090 5.552763 0.000000 4.453209 6.229231 4.331631 4.055911 3.402452 1.331535 3.543879 1.215449 1.399727 2.940205 2.457348 5.136524 4.125183 2.467197 0.000000 5.001557 4.729449 3.903524 2.401900 4.709435 5.670138 4.149177 6.604113 4.493152 5.367289 4.468044 1.510086 6.135247 3.876217 5.595592 0.000000 4.790054 4.974398 3.930595 4.712894 2.395506 3.782578 6.133786 3.606440 4.576383 4.365112 4.989594 6.169988 1.510169 5.578451 3.737905 6.907966 0.000000 6.532565 7.596897 5.928115 5.671968 4.572397 1.462867 5.865672 2.725433 3.605077 5.182989 4.825905 6.889806 4.874129 4.013871 2.391193 7.046067 3.809641 0.000000 7.533618 8.953477 7.189383 6.820308 5.936524 2.449097 6.393261 3.287539 4.240802 5.967412 5.465759 7.905763 6.271484 4.493153 3.124342 7.978928 5.198148 1.514621 0.000000 2.419502 4.885393 3.171976 3.762999 2.691623 3.688125 3.292271 2.188342 2.659760 1.080850 2.204280 4.816506 3.086389 4.100014 2.544058 5.888189 3.423432 4.508075 5.388668 0.000000 2.374089 5.624152 4.027540 4.443887 4.147167 4.912376 2.682582 3.260574 3.234101 1.091595 2.131885 5.040384 4.680246 4.543145 3.615209 6.206925 5.177209 5.855645 6.449565 1.767381 0.000000 3.262881 4.196336 3.081318 2.074296 4.221373 5.603949 2.558785 5.755229 3.783135 3.784435 3.105968 1.091580 5.578319 3.766594 5.024183 2.171037 6.519711 7.030183 7.905765 4.569948 4.429852 0.000000 3.721797 3.059582 2.786833 2.094600 4.174453 6.418001 4.215856 6.753700 5.003207 4.793496 4.477049 1.092613 5.408535 5.009295 6.026523 2.160934 6.563811 7.750180 8.846575 5.372527 5.564483 1.782231 0.000000 4.294838 3.195908 2.973615 4.151652 2.080684 5.248266 6.408031 5.178978 5.435962 4.747782 5.489702 5.465757 1.091827 6.315624 5.100592 6.353831 2.169425 5.659385 7.116194 4.121187 5.630499 6.004265 5.505395 0.000000 3.224825 3.633650 2.866834 4.223624 2.093328 4.997399 5.547852 4.185669 4.789105 3.473705 4.571976 5.493851 1.093555 5.979186 4.431881 6.619765 2.166445 5.464926 6.748021 2.762053 4.168408 5.712539 5.639602 1.778917 0.000000 5.145146 6.006502 4.318971 3.078494 3.980324 2.558938 3.489340 4.031458 2.110562 4.334475 3.133388 3.672761 5.271002 1.089117 2.828403 3.395130 5.304234 3.931160 4.646676 4.465421 5.190205 3.814594 4.711896 5.895237 5.869469 0.000000 5.856164 7.433303 5.587746 4.521547 5.160703 2.625690 3.504969 3.728456 2.111806 4.574701 3.224345 4.997341 6.300562 1.089613 2.689542 4.810079 6.103319 3.810368 3.934424 4.736586 5.144840 4.795429 6.080548 7.106604 6.736956 1.781055 0.000000 4.869398 6.443650 4.704780 3.457256 4.802656 3.676262 2.268319 4.351139 2.088709 3.996175 2.499582 3.528467 6.144296 1.084770 3.349484 3.430855 6.376592 5.087490 5.508231 4.506835 4.586561 3.164122 4.611366 6.870362 6.479254 1.780202 1.773620 0.000000 5.238936 5.424477 4.265448 2.659569 4.775903 4.978598 3.802937 6.078252 3.874744 5.218076 4.089341 2.158771 6.232081 2.994156 4.989184 1.091818 6.792627 6.365586 7.168244 5.702864 6.043631 2.514382 3.071688 6.586002 6.757180 2.522274 3.834458 2.558504 0.000000 5.634037 5.395878 4.758016 3.354092 5.718868 6.648196 4.615290 7.511444 5.322719 6.098042 5.163288 2.133739 7.134981 4.627059 6.519165 1.094052 7.965675 8.047095 8.900895 6.733690 6.834091 2.505603 2.493048 7.333498 7.552391 4.269351 5.493588 3.983849 1.772309 0.000000 5.521142 4.589846 4.044215 2.666104 4.721240 5.872653 5.059245 7.018743 5.063913 5.975828 5.196464 2.155652 6.066244 4.454472 5.987306 1.092769 6.821725 7.145254 8.187525 6.349121 6.903688 3.076483 2.497885 6.121173 6.679742 3.742718 5.353346 4.217251 1.778364 1.774960 0.000000 5.528922 5.566912 4.781979 5.717165 3.348362 4.719770 7.115327 4.367771 5.602949 5.184257 5.960778 7.162431 2.133916 6.645942 4.682067 7.941601 1.093917 4.501991 5.806038 4.190286 5.886907 7.517213 7.476698 2.485446 2.515964 6.385174 7.127560 7.452663 7.866255 8.993827 7.813766 0.000000 4.635893 5.519537 4.168477 4.815203 2.679666 3.184438 5.615458 2.606118 3.960639 3.813658 4.414300 6.236299 2.155839 5.089969 2.950796 6.986489 1.090767 3.176212 4.427633 2.792460 4.525591 6.421895 6.758678 3.074674 2.490209 5.004505 5.508114 5.919535 6.743319 8.025554 7.051224 1.773222 0.000000 5.410383 5.230932 4.209357 4.695927 2.627518 3.481321 6.408905 3.960298 4.651198 4.964247 5.301869 6.156727 2.154677 5.400923 3.813148 6.670417 1.092750 3.428115 4.906964 4.108996 5.868722 6.628076 6.602398 2.524110 3.072780 4.950045 5.872805 6.268888 6.499036 7.757043 6.461925 1.774127 1.779114 0.000000 7.085437 7.690454 6.167680 5.836261 4.773170 2.016291 6.517249 3.703573 4.252764 5.922916 5.520690 7.064169 5.064335 4.420574 3.205448 7.064717 3.970479 1.089227 2.171240 5.255058 6.698815 7.355306 7.889214 5.679689 5.821385 4.076068 4.252319 5.501496 6.405298 8.086771 7.006343 4.625271 3.613669 3.304836 0.000000 6.272739 7.367882 5.775748 5.820832 4.313189 2.088078 6.081479 2.462495 3.919518 4.964455 4.936709 7.138745 4.309542 4.649299 2.562582 7.494664 3.086180 1.089295 2.174947 4.120399 5.591420 7.272625 7.911117 5.127303 4.804436 4.610564 4.595332 5.682747 6.928179 8.524111 7.585777 3.631789 2.361809 2.907371 1.776112 0.000000 8.405033 9.708653 8.018046 7.746594 6.661235 3.387639 7.448625 4.087520 5.286537 6.860243 6.481942 8.891907 6.810064 5.569102 4.091194 8.963244 5.574540 2.139492 1.093976 6.184815 7.317269 8.935784 9.802778 7.602202 7.295525 5.656073 5.007461 6.594249 8.171253 9.908272 9.104492 6.011437 4.854838 5.251131 2.510884 2.512620 0.000000 7.958369 9.312352 7.529605 6.930146 6.391709 2.694578 6.450674 3.959776 4.361364 6.417582 5.670173 7.884515 6.917711 4.250563 3.518653 7.764682 5.952559 2.159708 1.092991 5.981600 6.928129 7.887223 8.879222 7.724988 7.460373 4.375573 3.510093 5.222024 6.863855 8.626925 7.979904 6.650877 5.251618 5.549772 2.507831 3.079109 1.773596 0.000000 7.247154 9.054664 7.217687 6.921957 6.062516 2.751540 6.008661 2.832212 4.036833 5.546041 5.102804 7.955167 6.393298 4.487415 2.945356 8.161536 5.410844 2.163661 1.092427 5.015979 5.863129 7.812412 8.903166 7.336789 6.703482 4.879392 3.915562 5.411452 7.356993 9.041236 8.498220 6.010617 4.489515 5.331386 3.079085 2.520193 1.771773 1.779516 0.000000 C10H20NO5PS2 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 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8393,.2004,1.8989;3.5997,1.4141,-.6881;1.9,.5964,-.1892;1.4898,-.7686,-.9356;.5413,1.3861,-.5329;-2.8406,-.1315,-.862;.1418,-2.4611,1.6005;-2.613,.4741,1.3024;-1.4047,-1.2919,.4125;.0311,-.1394,2.1258;-.4149,-1.3967,1.3897;2.3569,-1.9513,-.9012;.3973,2.8161,-.247;-1.5399,-2.3772,-.5797;-2.3165,-.2313,.358;2.003,-2.8107,-2.0913;-1.0472,3.1789,-.4973;-3.963,.7889,-1.0442;-5.2622,.1391,-.6153;-.5157,.7544,1.8605;-.08,-.3168,3.1971;2.1736,-2.4638,.045;3.3999,-1.6284,-.9422;1.0756,3.3622,-.9056;.6849,3.0006,.7918;-1.2548,-2.0125,-1.5655;-2.5704,-2.7304,-.6032;-.888,-3.1921,-.2837;.957,-3.1217,-2.0548;2.6295,-3.7076,-2.0817;2.1816,-2.2726,-3.0255;-1.1757,4.2547,-.3464;-1.7068,2.6511,.1927;-1.3345,2.9367,-1.5234;-3.9462,.9993,-2.1127;-3.7598,1.707,-.4944;-6.0902,.8249,-.8175;-5.4362,-.7852,-1.1722;-5.2566,-.085,.4539; 0.4007932 0.2196316 0.1889936 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 562 RedAO= T EigKep= 8.24D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 571 568 568 568 571 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1962.20320917874 -1962.20320918 1 1.957216809357e+03 -8.985062253742e+03 2.890040790781e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830464247 LenY= 2830126105 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. PT1143.400S Wed Oct 2 20:58:41 2024 -88.86970 -88.81732 -77.19688 -19.18135 -19.16619 -19.16407 -19.12542 -19.12394 -14.37865 -10.34860 -10.31012 -10.23418 -10.23081 -10.23070 -10.22078 -10.20130 -10.16311 -10.16150 -10.16086 -7.95596 -7.90517 -6.67918 -5.91971 -5.91613 -5.90978 -5.86955 -5.86196 -5.86161 -4.84120 -4.84099 -4.83928 -1.13511 -1.08797 -1.07519 -1.04428 -1.04204 -0.95697 -0.81899 -0.78808 -0.77922 -0.76016 -0.74356 -0.72246 -0.69613 -0.66900 -0.65228 -0.62243 -0.62084 -0.57215 -0.55760 -0.53499 -0.52793 -0.51897 -0.51073 -0.49688 -0.49086 -0.47901 -0.47194 -0.46827 -0.45919 -0.44598 -0.43917 -0.43233 -0.42775 -0.41679 -0.41437 -0.40842 -0.39663 -0.39560 -0.38842 -0.38459 -0.38360 -0.38146 -0.36889 -0.36316 -0.35340 -0.35015 -0.34447 -0.32197 -0.31841 -0.31154 -0.30885 -0.29484 -0.28590 -0.27556 -0.25676 -0.24992 -0.05142 -0.01936 -0.00359 0.00529 0.01248 0.01379 0.01536 0.01867 0.02717 0.02791 0.03220 0.03750 0.03962 0.04061 0.04919 0.05151 0.05518 0.06069 0.06325 0.06420 0.06793 0.06989 0.07472 0.08213 0.08338 0.08821 0.08971 0.09205 0.09301 0.09790 0.10058 0.10305 0.10698 0.10855 0.11318 0.11439 0.11914 0.12561 0.12967 0.13179 0.13338 0.13906 0.14039 0.14271 0.14421 0.14856 0.15448 0.15746 0.16009 0.16539 0.16810 0.17035 0.17564 0.17781 0.18122 0.18481 0.18693 0.18888 0.19269 0.19926 0.20086 0.20355 0.20606 0.21081 0.21346 0.21481 0.21868 0.22097 0.22545 0.22748 0.22984 0.23122 0.23402 0.24007 0.24326 0.24874 0.25329 0.25733 0.25874 0.26028 0.26470 0.26876 0.27204 0.27924 0.28173 0.28412 0.28976 0.29827 0.30035 0.30177 0.30378 0.30979 0.31428 0.32404 0.32936 0.32979 0.33433 0.34199 0.34231 0.34435 0.34939 0.35160 0.35458 0.35755 0.36123 0.36489 0.36995 0.37497 0.37641 0.38352 0.38815 0.39908 0.40230 0.40691 0.41352 0.41714 0.42162 0.42698 0.43215 0.43612 0.44118 0.44470 0.46215 0.46866 0.47601 0.48006 0.49194 0.49991 0.52299 0.52398 0.53137 0.53170 0.53589 0.54499 0.54841 0.56156 0.56569 0.57110 0.57501 0.58046 0.59165 0.60186 0.60869 0.61414 0.62225 0.62646 0.63800 0.63888 0.64925 0.65030 0.65750 0.65960 0.66225 0.67015 0.67550 0.68314 0.69080 0.69460 0.70098 0.70625 0.70792 0.71700 0.72076 0.72240 0.73061 0.73436 0.73636 0.74077 0.74586 0.75264 0.75798 0.76169 0.76400 0.77678 0.78762 0.79820 0.80598 0.81245 0.82601 0.83909 0.85176 0.86285 0.86864 0.87397 0.87742 0.88708 0.89831 0.90369 0.92146 0.92913 0.94239 0.94887 0.95873 0.96109 0.97954 0.98571 0.99218 0.99893 1.00722 1.03439 1.04112 1.04549 1.05309 1.07166 1.07930 1.08792 1.10741 1.11805 1.13246 1.14881 1.16386 1.17197 1.18773 1.20219 1.20568 1.21132 1.22536 1.23449 1.24997 1.25683 1.26808 1.27568 1.28598 1.29544 1.29628 1.31349 1.31427 1.33099 1.33238 1.35939 1.36876 1.37756 1.38622 1.39084 1.39773 1.43745 1.46167 1.47069 1.47444 1.48183 1.49368 1.50747 1.51058 1.52602 1.53417 1.53899 1.54592 1.55751 1.56049 1.56184 1.57380 1.58064 1.58469 1.59375 1.60137 1.60536 1.60875 1.62275 1.62725 1.64027 1.64519 1.65091 1.65357 1.65863 1.66554 1.67065 1.67653 1.67888 1.68687 1.69347 1.69866 1.70818 1.72612 1.73097 1.73960 1.74648 1.75124 1.75813 1.77515 1.78042 1.79442 1.79990 1.80748 1.81734 1.82191 1.83465 1.84221 1.84690 1.86112 1.86918 1.87309 1.88077 1.88360 1.90502 1.91390 1.94186 1.94698 1.96997 1.97886 1.98811 2.00597 2.02171 2.04312 2.04419 2.06453 2.07278 2.08611 2.09262 2.10075 2.11740 2.12407 2.13427 2.14471 2.16554 2.18595 2.19546 2.20713 2.22856 2.24282 2.26015 2.28848 2.30181 2.30344 2.34028 2.34269 2.35087 2.36695 2.44878 2.46050 2.47142 2.47599 2.48760 2.48976 2.49203 2.50254 2.51284 2.51363 2.52560 2.54076 2.55564 2.56295 2.56830 2.58767 2.59504 2.59881 2.60312 2.61018 2.61669 2.62568 2.63331 2.65331 2.65584 2.66250 2.67437 2.68050 2.69528 2.70562 2.72082 2.72721 2.73489 2.75713 2.78584 2.79747 2.81313 2.82657 2.83127 2.83490 2.85474 2.86832 2.87639 2.88229 2.89175 2.90367 2.90764 2.91302 2.93414 2.94116 2.95086 2.95739 2.96356 2.99349 3.01741 3.02126 3.06059 3.07408 3.10102 3.11586 3.12470 3.16208 3.21272 3.22712 3.25777 3.26626 3.29313 3.30895 3.31758 3.35867 3.37373 3.42483 3.44931 3.48153 3.57892 3.58838 3.67407 3.77335 3.78155 3.80678 3.81546 3.81692 3.82193 3.82404 3.83024 3.83228 3.83591 3.83889 3.85071 3.88889 3.93731 3.99087 4.00404 4.00697 4.05683 4.13635 4.15545 4.23329 4.24154 4.25171 4.84429 4.92979 5.07437 5.08329 5.12069 5.12826 5.15862 5.18582 5.19974 5.22656 5.25004 5.41307 5.44573 5.53834 5.67716 5.83192 5.88866 7.18029 7.93632 7.97964 13.92455 14.00542 14.05158 17.34706 17.35582 17.37144 17.43911 17.48728 17.51898 23.82877 23.83198 23.85818 23.87229 23.88210 23.90443 23.96488 23.98280 23.98553 24.01416 35.56053 49.91282 49.91710 49.93389 50.02404 50.03496 163.31587 189.12859 189.17461 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 S S P O O O O O N 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 H H H H 0.137457 -0.191111 -0.205610 0.020779 0.028930 -0.028925 -0.303824 -0.289360 0.146447 -0.412051 -0.140068 -0.124531 -0.296803 -0.243383 -0.334589 -0.578967 -0.477667 -0.071323 -0.449193 0.253256 0.267305 0.213674 0.202889 0.214694 0.216423 0.196699 0.187791 0.197807 0.160057 0.170722 0.166927 0.170232 0.161883 0.169673 0.185951 0.186524 0.167676 0.160544 0.163064 -0.00000 -7.1408 0.3320 -2.6834 7.6355 -138.6339 -129.2087 -139.5970 -9.8703 7.1645 7.5725 -2.8207 6.6045 -3.7838 -9.8703 7.1645 7.5725 -159.8778 24.8019 3.1339 -22.9207 -39.1244 -39.5749 -16.0552 0.3231 -35.2072 21.0701 -4874.3390 -2264.2886 -1258.3488 -197.6042 145.1384 -56.3951 72.1391 16.4046 4.8591 -1200.5444 -1087.3891 -645.1236 -5.6851 -9.6191 -17.8067 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON32 APULGAR 2024-10-02T00:00:00.000 0 Wavefunction Mecarbam CONF1063 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1962.2032092 RMSD=1.709e-09 Dipole=2.5690074,-0.6136523,-1.4310585 Quadrupole=-5.8860837,6.5525326,-0.6664489,-6.8785305,-5.3318632,-4.1685273 PG=C01 [X(C10H20N1O5P1S2)] 0 -1.550887232 0.1203580998 2.1397183224 0 -3.8388678703 -0.9199682906 -0.0846534084 0 -1.9817946265 -0.3551292375 0.1126771775 0 -1.4917131163 0.8944188803 -0.7745800545 0 -0.8213872908 -1.3613126878 -0.3656837816 0 2.65915003 -0.4048707925 -1.271097048 0 0.4559177917 2.4690546094 1.4255963215 0 2.6720233169 -0.8694323651 0.9395481899 0 1.6174261673 1.021115523 0.1124602153 0 0.300907742 0.1845412514 2.0852235224 0 0.8117929317 1.3225775858 1.2104511406 0 -2.1599434141 2.1979006498 -0.6976709087 0 -0.8483543606 -2.7819335813 -0.0072600072 0 1.7606518278 2.0262926644 -0.9597441851 0 2.3444338875 -0.1698136098 0.0011798122 0 -1.8659092793 2.9373165979 -1.9810915386 0 0.4728072482 -3.3759631228 -0.4341929488 0 3.5935392429 -1.4959252391 -1.5476797343 0 5.0237475883 -1.0375506378 -1.3515307627 0 0.6640121239 -0.7945130492 1.8062186456 0 0.596391178 0.3905567901 3.1156734667 0 -1.7633107159 2.7177727077 0.1763780532 0 -3.2333610181 2.0397324132 -0.568982471 0 -1.6907526316 -3.2449431289 -0.5250172846 0 -1.000910847 -2.8724011575 1.0718157475 0 1.2803572029 1.6663899756 -1.8685686884 0 2.8166339298 2.2134063198 -1.1524784741 0 1.2878006845 2.9452925477 -0.6302338343 0 -0.7920381701 3.0830271984 -2.1138913715 0 -2.3447996371 3.9202719577 -1.9435067257 0 -2.259893233 2.3920181982 -2.8422369077 0 0.4625938673 -4.4507692558 -0.2308665351 0 1.2989409647 -2.9266934515 0.1184665131 0 0.6354656179 -3.2279508328 -1.504583711 0 3.3858330458 -1.7491433797 -2.5865030072 0 3.3420365077 -2.3455628262 -0.9140974594 0 5.701832746 -1.8522716383 -1.6221119125 0 5.2465299824 -0.1777188116 -1.988466659 0 5.2117091205 -0.7674033038 -0.3098549397 Gaussian 16 2-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C10H20NO5PS2)] 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 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5509,.1204,2.1397;-3.8389,-.92,-.0847;-1.9818,-.3551,.1127;-1.4917,.8944,-.7746;-.8214,-1.3613,-.3657;2.6591,-.4049,-1.2711;.4559,2.4691,1.4256;2.672,-.8694,.9395;1.6174,1.0211,.1125;.3009,.1845,2.0852;.8118,1.3226,1.2105;-2.1599,2.1979,-.6977;-.8484,-2.7819,-.0073;1.7607,2.0263,-.9597;2.3444,-.1698,.0012;-1.8659,2.9373,-1.9811;.4728,-3.376,-.4342;3.5935,-1.4959,-1.5477;5.0237,-1.0376,-1.3515;.664,-.7945,1.8062;.5964,.3906,3.1157;-1.7633,2.7178,.1764;-3.2334,2.0397,-.569;-1.6908,-3.2449,-.525;-1.0009,-2.8724,1.0718;1.2804,1.6664,-1.8686;2.8166,2.2134,-1.1525;1.2878,2.9453,-.6302;-.792,3.083,-2.1139;-2.3448,3.9203,-1.9435;-2.2599,2.392,-2.8422;.4626,-4.4508,-.2309;1.2989,-2.9267,.1185;.6355,-3.228,-1.5046;3.3858,-1.7491,-2.5865;3.342,-2.3456,-.9141;5.7018,-1.8523,-1.6221;5.2465,-.1777,-1.9885;5.2117,-.7674,-.3099; oldchk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G1_insectic #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 Mecarbam CONF1063 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 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 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 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 581 A 562 A 562 886 581 87 87 2175.6522299251 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0512191096 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.356332 0.000000 2.126186 1.951078 0.000000 3.015926 3.045839 1.608967 0.000000 3.000760 3.062507 1.608658 2.388484 0.000000 5.443707 6.625497 4.843106 4.377710 3.721383 0.000000 3.170743 5.675519 3.955024 3.333695 4.417228 4.515068 0.000000 4.500341 6.591149 4.754602 4.835919 3.761581 2.258968 4.036442 0.000000 3.867732 5.794636 3.853367 3.235682 3.442731 2.243403 2.273754 2.317417 0.000000 1.853708 4.802713 3.064786 3.449042 3.107436 4.144104 2.382884 2.836480 2.514930 0.000000 2.809115 5.323059 3.438596 3.070799 3.514932 3.543288 1.219567 2.887690 1.394815 1.523600 0.000000 3.569021 3.593840 2.684467 1.466803 3.817060 5.506986 3.380017 5.952892 4.038522 4.225388 3.638453 0.000000 3.677821 3.523645 2.681129 3.810283 1.465387 4.421572 5.597060 4.116694 4.534048 3.807790 4.591941 5.195737 0.000000 4.919913 6.387555 4.563679 3.448667 4.300663 2.610516 2.754672 3.580940 1.476657 3.846392 2.470890 3.933090 5.552763 0.000000 4.453209 6.229231 4.331631 4.055911 3.402452 1.331535 3.543879 1.215449 1.399727 2.940205 2.457348 5.136524 4.125183 2.467197 0.000000 5.001557 4.729449 3.903524 2.401900 4.709435 5.670138 4.149177 6.604113 4.493152 5.367289 4.468044 1.510086 6.135247 3.876217 5.595592 0.000000 4.790054 4.974398 3.930595 4.712894 2.395506 3.782578 6.133786 3.606440 4.576383 4.365112 4.989594 6.169988 1.510169 5.578451 3.737905 6.907966 0.000000 6.532565 7.596897 5.928115 5.671968 4.572397 1.462867 5.865672 2.725433 3.605077 5.182989 4.825905 6.889806 4.874129 4.013871 2.391193 7.046067 3.809641 0.000000 7.533618 8.953477 7.189383 6.820308 5.936524 2.449097 6.393261 3.287539 4.240802 5.967412 5.465759 7.905763 6.271484 4.493153 3.124342 7.978928 5.198148 1.514621 0.000000 2.419502 4.885393 3.171976 3.762999 2.691623 3.688125 3.292271 2.188342 2.659760 1.080850 2.204280 4.816506 3.086389 4.100014 2.544058 5.888189 3.423432 4.508075 5.388668 0.000000 2.374089 5.624152 4.027540 4.443887 4.147167 4.912376 2.682582 3.260574 3.234101 1.091595 2.131885 5.040384 4.680246 4.543145 3.615209 6.206925 5.177209 5.855645 6.449565 1.767381 0.000000 3.262881 4.196336 3.081318 2.074296 4.221373 5.603949 2.558785 5.755229 3.783135 3.784435 3.105968 1.091580 5.578319 3.766594 5.024183 2.171037 6.519711 7.030183 7.905765 4.569948 4.429852 0.000000 3.721797 3.059582 2.786833 2.094600 4.174453 6.418001 4.215856 6.753700 5.003207 4.793496 4.477049 1.092613 5.408535 5.009295 6.026523 2.160934 6.563811 7.750180 8.846575 5.372527 5.564483 1.782231 0.000000 4.294838 3.195908 2.973615 4.151652 2.080684 5.248266 6.408031 5.178978 5.435962 4.747782 5.489702 5.465757 1.091827 6.315624 5.100592 6.353831 2.169425 5.659385 7.116194 4.121187 5.630499 6.004265 5.505395 0.000000 3.224825 3.633650 2.866834 4.223624 2.093328 4.997399 5.547852 4.185669 4.789105 3.473705 4.571976 5.493851 1.093555 5.979186 4.431881 6.619765 2.166445 5.464926 6.748021 2.762053 4.168408 5.712539 5.639602 1.778917 0.000000 5.145146 6.006502 4.318971 3.078494 3.980324 2.558938 3.489340 4.031458 2.110562 4.334475 3.133388 3.672761 5.271002 1.089117 2.828403 3.395130 5.304234 3.931160 4.646676 4.465421 5.190205 3.814594 4.711896 5.895237 5.869469 0.000000 5.856164 7.433303 5.587746 4.521547 5.160703 2.625690 3.504969 3.728456 2.111806 4.574701 3.224345 4.997341 6.300562 1.089613 2.689542 4.810079 6.103319 3.810368 3.934424 4.736586 5.144840 4.795429 6.080548 7.106604 6.736956 1.781055 0.000000 4.869398 6.443650 4.704780 3.457256 4.802656 3.676262 2.268319 4.351139 2.088709 3.996175 2.499582 3.528467 6.144296 1.084770 3.349484 3.430855 6.376592 5.087490 5.508231 4.506835 4.586561 3.164122 4.611366 6.870362 6.479254 1.780202 1.773620 0.000000 5.238936 5.424477 4.265448 2.659569 4.775903 4.978598 3.802937 6.078252 3.874744 5.218076 4.089341 2.158771 6.232081 2.994156 4.989184 1.091818 6.792627 6.365586 7.168244 5.702864 6.043631 2.514382 3.071688 6.586002 6.757180 2.522274 3.834458 2.558504 0.000000 5.634037 5.395878 4.758016 3.354092 5.718868 6.648196 4.615290 7.511444 5.322719 6.098042 5.163288 2.133739 7.134981 4.627059 6.519165 1.094052 7.965675 8.047095 8.900895 6.733690 6.834091 2.505603 2.493048 7.333498 7.552391 4.269351 5.493588 3.983849 1.772309 0.000000 5.521142 4.589846 4.044215 2.666104 4.721240 5.872653 5.059245 7.018743 5.063913 5.975828 5.196464 2.155652 6.066244 4.454472 5.987306 1.092769 6.821725 7.145254 8.187525 6.349121 6.903688 3.076483 2.497885 6.121173 6.679742 3.742718 5.353346 4.217251 1.778364 1.774960 0.000000 5.528922 5.566912 4.781979 5.717165 3.348362 4.719770 7.115327 4.367771 5.602949 5.184257 5.960778 7.162431 2.133916 6.645942 4.682067 7.941601 1.093917 4.501991 5.806038 4.190286 5.886907 7.517213 7.476698 2.485446 2.515964 6.385174 7.127560 7.452663 7.866255 8.993827 7.813766 0.000000 4.635893 5.519537 4.168477 4.815203 2.679666 3.184438 5.615458 2.606118 3.960639 3.813658 4.414300 6.236299 2.155839 5.089969 2.950796 6.986489 1.090767 3.176212 4.427633 2.792460 4.525591 6.421895 6.758678 3.074674 2.490209 5.004505 5.508114 5.919535 6.743319 8.025554 7.051224 1.773222 0.000000 5.410383 5.230932 4.209357 4.695927 2.627518 3.481321 6.408905 3.960298 4.651198 4.964247 5.301869 6.156727 2.154677 5.400923 3.813148 6.670417 1.092750 3.428115 4.906964 4.108996 5.868722 6.628076 6.602398 2.524110 3.072780 4.950045 5.872805 6.268888 6.499036 7.757043 6.461925 1.774127 1.779114 0.000000 7.085437 7.690454 6.167680 5.836261 4.773170 2.016291 6.517249 3.703573 4.252764 5.922916 5.520690 7.064169 5.064335 4.420574 3.205448 7.064717 3.970479 1.089227 2.171240 5.255058 6.698815 7.355306 7.889214 5.679689 5.821385 4.076068 4.252319 5.501496 6.405298 8.086771 7.006343 4.625271 3.613669 3.304836 0.000000 6.272739 7.367882 5.775748 5.820832 4.313189 2.088078 6.081479 2.462495 3.919518 4.964455 4.936709 7.138745 4.309542 4.649299 2.562582 7.494664 3.086180 1.089295 2.174947 4.120399 5.591420 7.272625 7.911117 5.127303 4.804436 4.610564 4.595332 5.682747 6.928179 8.524111 7.585777 3.631789 2.361809 2.907371 1.776112 0.000000 8.405033 9.708653 8.018046 7.746594 6.661235 3.387639 7.448625 4.087520 5.286537 6.860243 6.481942 8.891907 6.810064 5.569102 4.091194 8.963244 5.574540 2.139492 1.093976 6.184815 7.317269 8.935784 9.802778 7.602202 7.295525 5.656073 5.007461 6.594249 8.171253 9.908272 9.104492 6.011437 4.854838 5.251131 2.510884 2.512620 0.000000 7.958369 9.312352 7.529605 6.930146 6.391709 2.694578 6.450674 3.959776 4.361364 6.417582 5.670173 7.884515 6.917711 4.250563 3.518653 7.764682 5.952559 2.159708 1.092991 5.981600 6.928129 7.887223 8.879222 7.724988 7.460373 4.375573 3.510093 5.222024 6.863855 8.626925 7.979904 6.650877 5.251618 5.549772 2.507831 3.079109 1.773596 0.000000 7.247154 9.054664 7.217687 6.921957 6.062516 2.751540 6.008661 2.832212 4.036833 5.546041 5.102804 7.955167 6.393298 4.487415 2.945356 8.161536 5.410844 2.163661 1.092427 5.015979 5.863129 7.812412 8.903166 7.336789 6.703482 4.879392 3.915562 5.411452 7.356993 9.041236 8.498220 6.010617 4.489515 5.331386 3.079085 2.520193 1.771773 1.779516 0.000000 C10H20NO5PS2 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 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8393,.2004,1.8989;3.5997,1.4141,-.6881;1.9,.5964,-.1892;1.4898,-.7686,-.9356;.5413,1.3861,-.5329;-2.8406,-.1315,-.862;.1418,-2.4611,1.6005;-2.613,.4741,1.3024;-1.4047,-1.2919,.4125;.0311,-.1394,2.1258;-.4149,-1.3967,1.3897;2.3569,-1.9513,-.9012;.3973,2.8161,-.247;-1.5399,-2.3772,-.5797;-2.3165,-.2313,.358;2.003,-2.8107,-2.0913;-1.0472,3.1789,-.4973;-3.963,.7889,-1.0442;-5.2622,.1391,-.6153;-.5157,.7544,1.8605;-.08,-.3168,3.1971;2.1736,-2.4638,.045;3.3999,-1.6284,-.9422;1.0756,3.3622,-.9056;.6849,3.0006,.7918;-1.2548,-2.0125,-1.5655;-2.5704,-2.7304,-.6032;-.888,-3.1921,-.2837;.957,-3.1217,-2.0548;2.6295,-3.7076,-2.0817;2.1816,-2.2726,-3.0255;-1.1757,4.2547,-.3464;-1.7068,2.6511,.1927;-1.3345,2.9367,-1.5234;-3.9462,.9993,-2.1127;-3.7598,1.707,-.4944;-6.0902,.8249,-.8175;-5.4362,-.7852,-1.1722;-5.2566,-.085,.4539; 0.4007932 0.2196316 0.1889936 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 562 RedAO= T EigKep= 8.24D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 571 568 568 568 571 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1962.20320917874 -1962.20320918 1 1.957216809357e+03 -8.985062253742e+03 2.890040790781e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830464247 LenY= 2830126105 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 4.6324 267.64 0.0042 0.000 85 88 0.18225 86 88 0.13087 87 88 0.65401 -1962.03296983 2 Singlet-A 4.9526 250.34 0.0146 0.000 83 88 0.26772 85 88 0.19705 86 88 0.57518 87 88 -0.20843 3 Singlet-A 5.0342 246.28 0.0145 0.000 82 88 -0.11580 83 88 0.50928 84 88 0.10441 85 88 0.24538 86 88 -0.37366 4 Singlet-A 5.1891 238.93 0.0052 0.000 85 88 -0.12067 86 89 0.12028 87 89 0.65651 5 Singlet-A 5.3753 230.66 0.0124 0.000 83 88 -0.33213 85 88 0.56684 87 88 -0.10642 87 89 0.18139 6 Singlet-A 5.4580 227.16 0.0140 0.000 84 88 -0.11465 86 89 0.66802 87 89 -0.11059 7 Singlet-A 5.5176 224.71 0.1273 0.000 81 88 0.19530 84 88 0.62881 85 88 -0.12247 86 89 0.12206 8 Singlet-A 5.7591 215.28 0.0315 0.000 85 89 0.34823 87 90 0.56486 9 Singlet-A 5.9214 209.38 0.0325 0.000 81 88 0.22091 85 89 0.38884 86 90 0.23147 86 92 -0.12837 87 90 -0.24576 87 92 0.24691 87 93 -0.11571 87 95 0.11979 10 Singlet-A 5.9758 207.48 0.0735 0.000 81 88 0.54032 82 88 -0.15356 84 88 -0.20813 85 89 -0.26075 87 90 0.11611 PT26479.200S Wed Oct 2 21:53:15 2024 -88.86970 -88.81732 -77.19688 -19.18135 -19.16619 -19.16407 -19.12542 -19.12394 -14.37865 -10.34860 -10.31012 -10.23418 -10.23081 -10.23070 -10.22078 -10.20130 -10.16311 -10.16150 -10.16086 -7.95596 -7.90517 -6.67918 -5.91971 -5.91613 -5.90978 -5.86955 -5.86196 -5.86161 -4.84120 -4.84099 -4.83928 -1.13511 -1.08797 -1.07519 -1.04428 -1.04204 -0.95697 -0.81899 -0.78808 -0.77922 -0.76016 -0.74356 -0.72246 -0.69613 -0.66900 -0.65228 -0.62243 -0.62084 -0.57215 -0.55760 -0.53499 -0.52793 -0.51897 -0.51073 -0.49688 -0.49086 -0.47901 -0.47194 -0.46827 -0.45919 -0.44598 -0.43917 -0.43233 -0.42775 -0.41679 -0.41437 -0.40842 -0.39663 -0.39560 -0.38842 -0.38459 -0.38360 -0.38146 -0.36889 -0.36316 -0.35340 -0.35015 -0.34447 -0.32197 -0.31841 -0.31154 -0.30885 -0.29484 -0.28590 -0.27556 -0.25676 -0.24992 -0.05142 -0.01936 -0.00359 0.00529 0.01248 0.01379 0.01536 0.01867 0.02717 0.02791 0.03220 0.03750 0.03962 0.04061 0.04919 0.05151 0.05518 0.06069 0.06325 0.06420 0.06793 0.06989 0.07472 0.08213 0.08338 0.08821 0.08971 0.09205 0.09301 0.09790 0.10058 0.10305 0.10698 0.10855 0.11318 0.11439 0.11914 0.12561 0.12967 0.13179 0.13338 0.13906 0.14039 0.14271 0.14421 0.14856 0.15448 0.15746 0.16009 0.16539 0.16810 0.17035 0.17564 0.17781 0.18122 0.18481 0.18693 0.18888 0.19269 0.19926 0.20086 0.20355 0.20606 0.21081 0.21346 0.21481 0.21868 0.22097 0.22545 0.22748 0.22984 0.23122 0.23402 0.24007 0.24326 0.24874 0.25329 0.25733 0.25874 0.26028 0.26470 0.26876 0.27204 0.27924 0.28173 0.28412 0.28976 0.29827 0.30035 0.30177 0.30378 0.30979 0.31428 0.32404 0.32936 0.32979 0.33433 0.34199 0.34231 0.34435 0.34939 0.35160 0.35458 0.35755 0.36123 0.36489 0.36995 0.37497 0.37641 0.38352 0.38815 0.39908 0.40230 0.40691 0.41352 0.41714 0.42162 0.42698 0.43215 0.43612 0.44118 0.44470 0.46215 0.46866 0.47601 0.48006 0.49194 0.49991 0.52299 0.52398 0.53137 0.53170 0.53589 0.54499 0.54841 0.56156 0.56569 0.57110 0.57501 0.58046 0.59165 0.60186 0.60869 0.61414 0.62225 0.62646 0.63800 0.63888 0.64925 0.65030 0.65750 0.65960 0.66225 0.67015 0.67550 0.68314 0.69080 0.69460 0.70098 0.70625 0.70792 0.71700 0.72076 0.72240 0.73061 0.73436 0.73636 0.74077 0.74586 0.75264 0.75798 0.76169 0.76400 0.77678 0.78762 0.79820 0.80598 0.81245 0.82601 0.83909 0.85176 0.86285 0.86864 0.87397 0.87742 0.88708 0.89831 0.90369 0.92146 0.92913 0.94239 0.94887 0.95873 0.96109 0.97954 0.98571 0.99218 0.99893 1.00722 1.03439 1.04112 1.04549 1.05309 1.07166 1.07930 1.08792 1.10741 1.11805 1.13246 1.14881 1.16386 1.17197 1.18773 1.20219 1.20568 1.21132 1.22536 1.23449 1.24997 1.25683 1.26808 1.27568 1.28598 1.29544 1.29628 1.31349 1.31427 1.33099 1.33238 1.35939 1.36876 1.37756 1.38622 1.39084 1.39773 1.43745 1.46167 1.47069 1.47444 1.48183 1.49368 1.50747 1.51058 1.52602 1.53417 1.53899 1.54592 1.55751 1.56049 1.56184 1.57380 1.58064 1.58469 1.59375 1.60137 1.60536 1.60875 1.62275 1.62725 1.64027 1.64519 1.65091 1.65357 1.65863 1.66554 1.67065 1.67653 1.67888 1.68687 1.69347 1.69866 1.70818 1.72612 1.73097 1.73960 1.74648 1.75124 1.75813 1.77515 1.78042 1.79442 1.79990 1.80748 1.81734 1.82191 1.83465 1.84221 1.84690 1.86112 1.86918 1.87309 1.88077 1.88360 1.90502 1.91390 1.94186 1.94698 1.96997 1.97886 1.98811 2.00597 2.02171 2.04312 2.04419 2.06453 2.07278 2.08611 2.09262 2.10075 2.11740 2.12407 2.13427 2.14471 2.16554 2.18595 2.19546 2.20713 2.22856 2.24282 2.26015 2.28848 2.30181 2.30344 2.34028 2.34269 2.35087 2.36695 2.44878 2.46050 2.47142 2.47599 2.48760 2.48976 2.49203 2.50254 2.51284 2.51363 2.52560 2.54076 2.55564 2.56295 2.56830 2.58767 2.59504 2.59881 2.60312 2.61018 2.61669 2.62568 2.63331 2.65331 2.65584 2.66250 2.67437 2.68050 2.69528 2.70562 2.72082 2.72721 2.73489 2.75713 2.78584 2.79747 2.81313 2.82657 2.83127 2.83490 2.85474 2.86832 2.87639 2.88229 2.89175 2.90367 2.90764 2.91302 2.93414 2.94116 2.95086 2.95739 2.96356 2.99349 3.01741 3.02126 3.06059 3.07408 3.10102 3.11586 3.12470 3.16208 3.21272 3.22712 3.25777 3.26626 3.29313 3.30895 3.31758 3.35867 3.37373 3.42483 3.44931 3.48153 3.57892 3.58838 3.67407 3.77335 3.78155 3.80678 3.81546 3.81692 3.82193 3.82404 3.83024 3.83228 3.83591 3.83889 3.85071 3.88889 3.93731 3.99087 4.00404 4.00697 4.05683 4.13635 4.15545 4.23329 4.24154 4.25171 4.84429 4.92979 5.07437 5.08329 5.12069 5.12826 5.15862 5.18582 5.19974 5.22656 5.25004 5.41307 5.44573 5.53834 5.67716 5.83192 5.88866 7.18029 7.93632 7.97964 13.92455 14.00542 14.05158 17.34706 17.35582 17.37144 17.43911 17.48728 17.51898 23.82877 23.83198 23.85818 23.87229 23.88210 23.90443 23.96488 23.98280 23.98553 24.01416 35.56053 49.91282 49.91710 49.93389 50.02404 50.03496 163.31587 189.12859 189.17461 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 S S P O O O O O N 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 H H H H 0.137457 -0.191111 -0.205610 0.020779 0.028930 -0.028925 -0.303824 -0.289360 0.146447 -0.412051 -0.140068 -0.124531 -0.296803 -0.243383 -0.334589 -0.578967 -0.477667 -0.071323 -0.449193 0.253256 0.267305 0.213674 0.202889 0.214694 0.216423 0.196699 0.187791 0.197807 0.160057 0.170722 0.166927 0.170232 0.161883 0.169673 0.185951 0.186524 0.167676 0.160544 0.163064 -0.00000 -7.1408 0.3320 -2.6834 7.6355 -138.6339 -129.2087 -139.5970 -9.8703 7.1645 7.5725 -2.8207 6.6045 -3.7838 -9.8703 7.1645 7.5725 -159.8778 24.8019 3.1339 -22.9207 -39.1244 -39.5749 -16.0552 0.3231 -35.2072 21.0701 -4874.3390 -2264.2886 -1258.3488 -197.6042 145.1384 -56.3951 72.1391 16.4046 4.8591 -1200.5444 -1087.3891 -645.1236 -5.6851 -9.6191 -17.8067 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON32 APULGAR 2024-10-02T00:00:00.000 0 Electronic spectrum Mecarbam CONF1063 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1962.2032092 RMSD=1.723e-09 PG=C01 [X(C10H20N1O5P1S2)] 0 -1.550887232 0.1203580998 2.1397183224 0 -3.8388678703 -0.9199682906 -0.0846534084 0 -1.9817946265 -0.3551292375 0.1126771775 0 -1.4917131163 0.8944188803 -0.7745800545 0 -0.8213872908 -1.3613126878 -0.3656837816 0 2.65915003 -0.4048707925 -1.271097048 0 0.4559177917 2.4690546094 1.4255963215 0 2.6720233169 -0.8694323651 0.9395481899 0 1.6174261673 1.021115523 0.1124602153 0 0.300907742 0.1845412514 2.0852235224 0 0.8117929317 1.3225775858 1.2104511406 0 -2.1599434141 2.1979006498 -0.6976709087 0 -0.8483543606 -2.7819335813 -0.0072600072 0 1.7606518278 2.0262926644 -0.9597441851 0 2.3444338875 -0.1698136098 0.0011798122 0 -1.8659092793 2.9373165979 -1.9810915386 0 0.4728072482 -3.3759631228 -0.4341929488 0 3.5935392429 -1.4959252391 -1.5476797343 0 5.0237475883 -1.0375506378 -1.3515307627 0 0.6640121239 -0.7945130492 1.8062186456 0 0.596391178 0.3905567901 3.1156734667 0 -1.7633107159 2.7177727077 0.1763780532 0 -3.2333610181 2.0397324132 -0.568982471 0 -1.6907526316 -3.2449431289 -0.5250172846 0 -1.000910847 -2.8724011575 1.0718157475 0 1.2803572029 1.6663899756 -1.8685686884 0 2.8166339298 2.2134063198 -1.1524784741 0 1.2878006845 2.9452925477 -0.6302338343 0 -0.7920381701 3.0830271984 -2.1138913715 0 -2.3447996371 3.9202719577 -1.9435067257 0 -2.259893233 2.3920181982 -2.8422369077 0 0.4625938673 -4.4507692558 -0.2308665351 0 1.2989409647 -2.9266934515 0.1184665131 0 0.6354656179 -3.2279508328 -1.504583711 0 3.3858330458 -1.7491433797 -2.5865030072 0 3.3420365077 -2.3455628262 -0.9140974594 0 5.701832746 -1.8522716383 -1.6221119125 0 5.2465299824 -0.1777188116 -1.988466659 0 5.2117091205 -0.7674033038 -0.3098549397 Gaussian 16 2-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C10H20NO5PS2)] 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 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5509,.1204,2.1397;-3.8389,-.92,-.0847;-1.9818,-.3551,.1127;-1.4917,.8944,-.7746;-.8214,-1.3613,-.3657;2.6591,-.4049,-1.2711;.4559,2.4691,1.4256;2.672,-.8694,.9395;1.6174,1.0211,.1125;.3009,.1845,2.0852;.8118,1.3226,1.2105;-2.1599,2.1979,-.6977;-.8484,-2.7819,-.0073;1.7607,2.0263,-.9597;2.3444,-.1698,.0012;-1.8659,2.9373,-1.9811;.4728,-3.376,-.4342;3.5935,-1.4959,-1.5477;5.0237,-1.0376,-1.3515;.664,-.7945,1.8062;.5964,.3906,3.1157;-1.7633,2.7178,.1764;-3.2334,2.0397,-.569;-1.6908,-3.2449,-.525;-1.0009,-2.8724,1.0718;1.2804,1.6664,-1.8686;2.8166,2.2134,-1.1525;1.2878,2.9453,-.6302;-.792,3.083,-2.1139;-2.3448,3.9203,-1.9435;-2.2599,2.392,-2.8422;.4626,-4.4508,-.2309;1.2989,-2.9267,.1185;.6355,-3.228,-1.5046;3.3858,-1.7491,-2.5865;3.342,-2.3456,-.9141;5.7018,-1.8523,-1.6221;5.2465,-.1777,-1.9885;5.2117,-.7674,-.3099; oldchk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G1_insectic #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 Mecarbam CONF1063 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 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 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 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 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 1059 A 945 A 945 1364 1059 87 87 2175.6522299251 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0512191096 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.356332 0.000000 2.126186 1.951078 0.000000 3.015926 3.045839 1.608967 0.000000 3.000760 3.062507 1.608658 2.388484 0.000000 5.443707 6.625497 4.843106 4.377710 3.721383 0.000000 3.170743 5.675519 3.955024 3.333695 4.417228 4.515068 0.000000 4.500341 6.591149 4.754602 4.835919 3.761581 2.258968 4.036442 0.000000 3.867732 5.794636 3.853367 3.235682 3.442731 2.243403 2.273754 2.317417 0.000000 1.853708 4.802713 3.064786 3.449042 3.107436 4.144104 2.382884 2.836480 2.514930 0.000000 2.809115 5.323059 3.438596 3.070799 3.514932 3.543288 1.219567 2.887690 1.394815 1.523600 0.000000 3.569021 3.593840 2.684467 1.466803 3.817060 5.506986 3.380017 5.952892 4.038522 4.225388 3.638453 0.000000 3.677821 3.523645 2.681129 3.810283 1.465387 4.421572 5.597060 4.116694 4.534048 3.807790 4.591941 5.195737 0.000000 4.919913 6.387555 4.563679 3.448667 4.300663 2.610516 2.754672 3.580940 1.476657 3.846392 2.470890 3.933090 5.552763 0.000000 4.453209 6.229231 4.331631 4.055911 3.402452 1.331535 3.543879 1.215449 1.399727 2.940205 2.457348 5.136524 4.125183 2.467197 0.000000 5.001557 4.729449 3.903524 2.401900 4.709435 5.670138 4.149177 6.604113 4.493152 5.367289 4.468044 1.510086 6.135247 3.876217 5.595592 0.000000 4.790054 4.974398 3.930595 4.712894 2.395506 3.782578 6.133786 3.606440 4.576383 4.365112 4.989594 6.169988 1.510169 5.578451 3.737905 6.907966 0.000000 6.532565 7.596897 5.928115 5.671968 4.572397 1.462867 5.865672 2.725433 3.605077 5.182989 4.825905 6.889806 4.874129 4.013871 2.391193 7.046067 3.809641 0.000000 7.533618 8.953477 7.189383 6.820308 5.936524 2.449097 6.393261 3.287539 4.240802 5.967412 5.465759 7.905763 6.271484 4.493153 3.124342 7.978928 5.198148 1.514621 0.000000 2.419502 4.885393 3.171976 3.762999 2.691623 3.688125 3.292271 2.188342 2.659760 1.080850 2.204280 4.816506 3.086389 4.100014 2.544058 5.888189 3.423432 4.508075 5.388668 0.000000 2.374089 5.624152 4.027540 4.443887 4.147167 4.912376 2.682582 3.260574 3.234101 1.091595 2.131885 5.040384 4.680246 4.543145 3.615209 6.206925 5.177209 5.855645 6.449565 1.767381 0.000000 3.262881 4.196336 3.081318 2.074296 4.221373 5.603949 2.558785 5.755229 3.783135 3.784435 3.105968 1.091580 5.578319 3.766594 5.024183 2.171037 6.519711 7.030183 7.905765 4.569948 4.429852 0.000000 3.721797 3.059582 2.786833 2.094600 4.174453 6.418001 4.215856 6.753700 5.003207 4.793496 4.477049 1.092613 5.408535 5.009295 6.026523 2.160934 6.563811 7.750180 8.846575 5.372527 5.564483 1.782231 0.000000 4.294838 3.195908 2.973615 4.151652 2.080684 5.248266 6.408031 5.178978 5.435962 4.747782 5.489702 5.465757 1.091827 6.315624 5.100592 6.353831 2.169425 5.659385 7.116194 4.121187 5.630499 6.004265 5.505395 0.000000 3.224825 3.633650 2.866834 4.223624 2.093328 4.997399 5.547852 4.185669 4.789105 3.473705 4.571976 5.493851 1.093555 5.979186 4.431881 6.619765 2.166445 5.464926 6.748021 2.762053 4.168408 5.712539 5.639602 1.778917 0.000000 5.145146 6.006502 4.318971 3.078494 3.980324 2.558938 3.489340 4.031458 2.110562 4.334475 3.133388 3.672761 5.271002 1.089117 2.828403 3.395130 5.304234 3.931160 4.646676 4.465421 5.190205 3.814594 4.711896 5.895237 5.869469 0.000000 5.856164 7.433303 5.587746 4.521547 5.160703 2.625690 3.504969 3.728456 2.111806 4.574701 3.224345 4.997341 6.300562 1.089613 2.689542 4.810079 6.103319 3.810368 3.934424 4.736586 5.144840 4.795429 6.080548 7.106604 6.736956 1.781055 0.000000 4.869398 6.443650 4.704780 3.457256 4.802656 3.676262 2.268319 4.351139 2.088709 3.996175 2.499582 3.528467 6.144296 1.084770 3.349484 3.430855 6.376592 5.087490 5.508231 4.506835 4.586561 3.164122 4.611366 6.870362 6.479254 1.780202 1.773620 0.000000 5.238936 5.424477 4.265448 2.659569 4.775903 4.978598 3.802937 6.078252 3.874744 5.218076 4.089341 2.158771 6.232081 2.994156 4.989184 1.091818 6.792627 6.365586 7.168244 5.702864 6.043631 2.514382 3.071688 6.586002 6.757180 2.522274 3.834458 2.558504 0.000000 5.634037 5.395878 4.758016 3.354092 5.718868 6.648196 4.615290 7.511444 5.322719 6.098042 5.163288 2.133739 7.134981 4.627059 6.519165 1.094052 7.965675 8.047095 8.900895 6.733690 6.834091 2.505603 2.493048 7.333498 7.552391 4.269351 5.493588 3.983849 1.772309 0.000000 5.521142 4.589846 4.044215 2.666104 4.721240 5.872653 5.059245 7.018743 5.063913 5.975828 5.196464 2.155652 6.066244 4.454472 5.987306 1.092769 6.821725 7.145254 8.187525 6.349121 6.903688 3.076483 2.497885 6.121173 6.679742 3.742718 5.353346 4.217251 1.778364 1.774960 0.000000 5.528922 5.566912 4.781979 5.717165 3.348362 4.719770 7.115327 4.367771 5.602949 5.184257 5.960778 7.162431 2.133916 6.645942 4.682067 7.941601 1.093917 4.501991 5.806038 4.190286 5.886907 7.517213 7.476698 2.485446 2.515964 6.385174 7.127560 7.452663 7.866255 8.993827 7.813766 0.000000 4.635893 5.519537 4.168477 4.815203 2.679666 3.184438 5.615458 2.606118 3.960639 3.813658 4.414300 6.236299 2.155839 5.089969 2.950796 6.986489 1.090767 3.176212 4.427633 2.792460 4.525591 6.421895 6.758678 3.074674 2.490209 5.004505 5.508114 5.919535 6.743319 8.025554 7.051224 1.773222 0.000000 5.410383 5.230932 4.209357 4.695927 2.627518 3.481321 6.408905 3.960298 4.651198 4.964247 5.301869 6.156727 2.154677 5.400923 3.813148 6.670417 1.092750 3.428115 4.906964 4.108996 5.868722 6.628076 6.602398 2.524110 3.072780 4.950045 5.872805 6.268888 6.499036 7.757043 6.461925 1.774127 1.779114 0.000000 7.085437 7.690454 6.167680 5.836261 4.773170 2.016291 6.517249 3.703573 4.252764 5.922916 5.520690 7.064169 5.064335 4.420574 3.205448 7.064717 3.970479 1.089227 2.171240 5.255058 6.698815 7.355306 7.889214 5.679689 5.821385 4.076068 4.252319 5.501496 6.405298 8.086771 7.006343 4.625271 3.613669 3.304836 0.000000 6.272739 7.367882 5.775748 5.820832 4.313189 2.088078 6.081479 2.462495 3.919518 4.964455 4.936709 7.138745 4.309542 4.649299 2.562582 7.494664 3.086180 1.089295 2.174947 4.120399 5.591420 7.272625 7.911117 5.127303 4.804436 4.610564 4.595332 5.682747 6.928179 8.524111 7.585777 3.631789 2.361809 2.907371 1.776112 0.000000 8.405033 9.708653 8.018046 7.746594 6.661235 3.387639 7.448625 4.087520 5.286537 6.860243 6.481942 8.891907 6.810064 5.569102 4.091194 8.963244 5.574540 2.139492 1.093976 6.184815 7.317269 8.935784 9.802778 7.602202 7.295525 5.656073 5.007461 6.594249 8.171253 9.908272 9.104492 6.011437 4.854838 5.251131 2.510884 2.512620 0.000000 7.958369 9.312352 7.529605 6.930146 6.391709 2.694578 6.450674 3.959776 4.361364 6.417582 5.670173 7.884515 6.917711 4.250563 3.518653 7.764682 5.952559 2.159708 1.092991 5.981600 6.928129 7.887223 8.879222 7.724988 7.460373 4.375573 3.510093 5.222024 6.863855 8.626925 7.979904 6.650877 5.251618 5.549772 2.507831 3.079109 1.773596 0.000000 7.247154 9.054664 7.217687 6.921957 6.062516 2.751540 6.008661 2.832212 4.036833 5.546041 5.102804 7.955167 6.393298 4.487415 2.945356 8.161536 5.410844 2.163661 1.092427 5.015979 5.863129 7.812412 8.903166 7.336789 6.703482 4.879392 3.915562 5.411452 7.356993 9.041236 8.498220 6.010617 4.489515 5.331386 3.079085 2.520193 1.771773 1.779516 0.000000 C10H20NO5PS2 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 0 309.21446099999986 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;9;4;5;6;7;8;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8393,.2004,1.8989;3.5997,1.4141,-.6881;1.9,.5964,-.1892;1.4898,-.7686,-.9356;.5413,1.3861,-.5329;-2.8406,-.1315,-.862;.1418,-2.4611,1.6005;-2.613,.4741,1.3024;-1.4047,-1.2919,.4125;.0311,-.1394,2.1258;-.4149,-1.3967,1.3897;2.3569,-1.9513,-.9012;.3973,2.8161,-.247;-1.5399,-2.3772,-.5797;-2.3165,-.2313,.358;2.003,-2.8107,-2.0913;-1.0472,3.1789,-.4973;-3.963,.7889,-1.0442;-5.2622,.1391,-.6153;-.5157,.7544,1.8605;-.08,-.3168,3.1971;2.1736,-2.4638,.045;3.3999,-1.6284,-.9422;1.0756,3.3622,-.9056;.6849,3.0006,.7918;-1.2548,-2.0125,-1.5655;-2.5704,-2.7304,-.6032;-.888,-3.1921,-.2837;.957,-3.1217,-2.0548;2.6295,-3.7076,-2.0817;2.1816,-2.2726,-3.0255;-1.1757,4.2547,-.3464;-1.7068,2.6511,.1927;-1.3345,2.9367,-1.5234;-3.9462,.9993,-2.1127;-3.7598,1.707,-.4944;-6.0902,.8249,-.8175;-5.4362,-.7852,-1.1722;-5.2566,-.085,.4539; 0.4007932 0.2196316 0.1889936 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= 945 RedAO= T EigKep= 4.71D-06 NBF= 945 NBsUse= 945 1.00D-06 EigRej= -1.00D+00 NBFU= 945 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= 1032 1031 1031 1031 1032 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1962.20843608553 -1962.29674106909 -0.088304983559 -1962.29282266780 0.003918401289 -1962.29929187379 -0.006469205988 -1962.29939489894 -0.000103025148 -1962.29940501277 -0.000010113835 -1962.29940667355 -0.000001660785 -1962.29940676740 -0.000000093846 -1962.29940678509 -0.000000017689 -1962.29940678591 -0.000000000825 -1962.29940678570 0.000000000216 -1962.29940679 11 1.956872721923e+03 -8.985436348544e+03 2.890662775410e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828885431 LenY= 2827762891 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. PT25103.400S Wed Oct 2 22:44:24 2024 -88.86668 -88.81387 -77.18312 -19.18052 -19.16392 -19.16177 -19.12314 -19.12197 -14.37674 -10.34451 -10.30653 -10.23125 -10.22890 -10.22786 -10.21733 -10.19957 -10.16170 -10.15973 -10.15919 -7.95195 -7.90118 -6.66166 -5.91532 -5.91201 -5.90669 -5.86457 -5.85856 -5.85830 -4.82404 -4.82389 -4.82203 -1.13090 -1.08013 -1.07063 -1.03822 -1.03771 -0.95402 -0.81334 -0.78397 -0.77710 -0.75813 -0.73784 -0.71843 -0.69344 -0.66488 -0.64866 -0.62022 -0.61860 -0.56868 -0.55607 -0.53243 -0.52346 -0.51720 -0.50886 -0.49384 -0.48877 -0.47676 -0.47009 -0.46592 -0.45764 -0.44384 -0.43758 -0.43025 -0.42594 -0.41569 -0.41236 -0.40666 -0.39551 -0.39433 -0.38710 -0.38334 -0.38274 -0.38081 -0.36698 -0.36103 -0.35131 -0.34933 -0.34251 -0.32114 -0.31726 -0.30997 -0.30688 -0.29328 -0.28511 -0.27378 -0.25530 -0.24881 -0.04974 -0.01617 -0.00419 0.00421 0.01160 0.01341 0.01450 0.01771 0.02588 0.02740 0.03117 0.03605 0.03782 0.03953 0.04769 0.05043 0.05364 0.05912 0.06198 0.06278 0.06567 0.06831 0.07244 0.08066 0.08109 0.08630 0.08775 0.08939 0.09002 0.09595 0.09800 0.10082 0.10392 0.10562 0.10950 0.11222 0.11699 0.12233 0.12666 0.12854 0.13075 0.13460 0.13657 0.13904 0.14113 0.14499 0.15112 0.15304 0.15601 0.16148 0.16264 0.16373 0.17043 0.17391 0.17498 0.17749 0.18129 0.18305 0.18710 0.19261 0.19446 0.19553 0.20016 0.20427 0.20628 0.20768 0.21100 0.21205 0.21671 0.21757 0.21981 0.22263 0.22579 0.22986 0.23288 0.23491 0.23922 0.24311 0.24597 0.24809 0.25116 0.25382 0.25797 0.25888 0.26220 0.26709 0.26846 0.27294 0.27671 0.28557 0.28663 0.29073 0.29391 0.29536 0.30097 0.30349 0.30867 0.31144 0.31430 0.31736 0.32107 0.32414 0.32677 0.32967 0.33244 0.33373 0.33520 0.33917 0.34182 0.34612 0.35076 0.35137 0.35458 0.35889 0.36188 0.36340 0.37185 0.37664 0.38199 0.38354 0.38815 0.38941 0.39381 0.39734 0.40230 0.40357 0.41463 0.41815 0.42233 0.42746 0.43065 0.43539 0.43787 0.44664 0.45120 0.45732 0.46151 0.46288 0.46905 0.46947 0.47818 0.48073 0.48725 0.49447 0.49653 0.50097 0.50232 0.51173 0.51443 0.51746 0.51971 0.52344 0.52590 0.53056 0.53827 0.54059 0.54445 0.55016 0.55366 0.55837 0.56520 0.56589 0.57007 0.57312 0.57485 0.58380 0.58934 0.59474 0.60187 0.60677 0.60931 0.61373 0.61794 0.62072 0.62408 0.62978 0.63614 0.63764 0.64000 0.64484 0.64718 0.65287 0.65983 0.66397 0.67257 0.67390 0.68489 0.68708 0.68965 0.69594 0.69802 0.70073 0.70401 0.71267 0.71583 0.72276 0.72844 0.72921 0.73587 0.74248 0.74443 0.74954 0.74960 0.75579 0.76264 0.76638 0.76907 0.77736 0.78656 0.78866 0.79647 0.80004 0.80767 0.81345 0.81510 0.82759 0.83038 0.84189 0.84701 0.84862 0.85428 0.86146 0.87481 0.87701 0.88275 0.88356 0.88796 0.89690 0.90189 0.90966 0.91461 0.92146 0.92559 0.94007 0.94407 0.94846 0.95395 0.95945 0.96784 0.97307 0.97654 0.97858 0.98357 0.99504 1.00158 1.00219 1.00860 1.01433 1.01940 1.02497 1.03515 1.03808 1.04344 1.05441 1.05642 1.06269 1.06349 1.06607 1.07273 1.08399 1.08563 1.09046 1.09535 1.09809 1.10334 1.10940 1.11386 1.11615 1.12624 1.12857 1.13469 1.13474 1.13835 1.14258 1.14773 1.15176 1.15663 1.15896 1.16690 1.17042 1.17248 1.17614 1.18247 1.18587 1.19210 1.19352 1.19891 1.20222 1.20627 1.21707 1.21926 1.22193 1.23197 1.23294 1.23348 1.24466 1.24757 1.25000 1.25694 1.26230 1.27096 1.27709 1.28123 1.28629 1.29191 1.29813 1.30029 1.30772 1.30916 1.31290 1.31420 1.31694 1.32248 1.32939 1.33840 1.33883 1.34332 1.34817 1.35032 1.36037 1.36510 1.37251 1.37438 1.37770 1.38652 1.39331 1.39972 1.40119 1.41406 1.41798 1.42241 1.42562 1.43601 1.43801 1.44167 1.45321 1.46284 1.46523 1.46896 1.48166 1.48712 1.49000 1.49391 1.49644 1.50508 1.50815 1.51183 1.52306 1.53191 1.54699 1.54946 1.55616 1.55999 1.56646 1.57504 1.59065 1.59637 1.60297 1.60699 1.61934 1.62343 1.63480 1.64600 1.65887 1.66958 1.67106 1.68398 1.68775 1.69179 1.69482 1.71045 1.71759 1.72725 1.73423 1.74153 1.75145 1.75695 1.75718 1.76811 1.77652 1.77882 1.79309 1.79612 1.80301 1.80967 1.81735 1.83596 1.84288 1.84710 1.86196 1.87050 1.88163 1.88542 1.88709 1.90308 1.90888 1.92726 1.93378 1.94402 1.95095 1.95673 1.95736 1.96959 1.97587 1.99056 2.00530 2.00996 2.02138 2.02296 2.03303 2.03630 2.04306 2.05005 2.05947 2.06801 2.08326 2.09256 2.10725 2.11161 2.11645 2.11912 2.13412 2.15000 2.15463 2.15929 2.17279 2.18422 2.18540 2.19793 2.20634 2.21266 2.23016 2.23672 2.24717 2.25299 2.25746 2.26598 2.27537 2.27952 2.28556 2.28938 2.30635 2.31561 2.33382 2.33536 2.35073 2.35785 2.37451 2.37997 2.39884 2.41555 2.42515 2.43943 2.45080 2.47642 2.48076 2.50042 2.51104 2.51445 2.54696 2.56772 2.57130 2.58833 2.62862 2.68717 2.70120 2.71155 2.71757 2.73119 2.74559 2.74911 2.76559 2.82785 2.83526 2.84163 2.84898 2.85531 2.87556 2.87774 2.90466 2.90789 2.91022 2.92586 2.92867 2.93681 2.94392 2.94908 2.96147 2.97324 2.98275 2.98819 2.99423 3.00902 3.02166 3.02365 3.02985 3.03369 3.04238 3.04352 3.06455 3.06991 3.08075 3.08437 3.09155 3.10776 3.11597 3.12804 3.13771 3.14200 3.14632 3.15922 3.16739 3.17073 3.19539 3.20158 3.20870 3.21754 3.22154 3.22776 3.23444 3.24899 3.25387 3.25642 3.26698 3.28788 3.29589 3.29887 3.31513 3.31834 3.32821 3.33584 3.34319 3.34732 3.35473 3.36210 3.37772 3.38341 3.38646 3.39073 3.40177 3.42037 3.42565 3.44372 3.45342 3.46444 3.48453 3.52585 3.54724 3.55629 3.56009 3.56691 3.58556 3.59331 3.60731 3.61120 3.63264 3.64720 3.65083 3.66753 3.67539 3.68094 3.69590 3.70100 3.70608 3.71427 3.72768 3.74928 3.76325 3.77716 3.78194 3.79937 3.81013 3.83711 3.84588 3.85646 3.86531 3.86888 3.88426 3.88939 3.90332 3.92619 3.93497 3.94558 3.95417 3.95796 3.97554 3.99559 4.00596 4.06579 4.08240 4.08587 4.09557 4.10557 4.10845 4.11601 4.11892 4.14179 4.16787 4.17742 4.20854 4.21297 4.22763 4.24677 4.25334 4.27238 4.27903 4.29889 4.30614 4.31335 4.31846 4.32398 4.32821 4.34210 4.34505 4.35176 4.35440 4.36594 4.36778 4.38383 4.39275 4.40674 4.41859 4.42707 4.43405 4.44059 4.45374 4.45432 4.47052 4.47924 4.48977 4.49887 4.51095 4.51994 4.52618 4.54179 4.54944 4.56603 4.57295 4.57807 4.58255 4.59263 4.60568 4.60867 4.61303 4.63415 4.64194 4.64868 4.65476 4.65660 4.68389 4.69071 4.70030 4.70200 4.70928 4.71482 4.72485 4.72917 4.74083 4.77015 4.78882 4.79642 4.81486 4.83094 4.84615 4.85143 4.85874 4.86903 4.87360 4.88931 4.92827 4.97339 5.00138 5.10000 5.10678 5.13684 5.14721 5.14906 5.15034 5.19161 5.21427 5.23414 5.24018 5.25670 5.26285 5.27438 5.29455 5.31914 5.32743 5.34918 5.38611 5.39178 5.42663 5.46265 5.48380 5.49311 5.50365 5.51651 5.52524 5.54059 5.54373 5.55568 5.57116 5.57276 5.58505 5.59692 5.61714 5.62446 5.63213 5.64576 5.65804 5.66469 5.69108 5.70703 5.72498 5.75121 5.75785 5.76443 5.77063 5.77271 5.78900 5.80872 5.81906 5.83243 5.84100 5.84410 5.86509 5.87488 5.88446 5.90900 5.91423 5.92739 6.00308 6.01336 6.07367 6.10238 6.17966 6.28188 6.31629 6.33656 6.36657 6.39064 6.45444 6.60483 6.66996 6.83792 7.07090 7.12268 7.17861 7.21466 7.22129 7.22600 7.22912 7.24139 7.24283 7.27802 7.30192 7.35481 7.38218 7.40436 7.41688 7.43187 7.44063 7.44910 7.45748 7.46229 7.47525 7.49032 7.63497 7.67671 7.68568 7.73022 7.73903 7.76106 7.76737 7.89346 7.89499 7.90219 7.93160 7.94460 7.96048 7.97344 7.97866 7.98704 8.05896 8.09917 8.16974 8.17994 8.21569 8.23758 8.24281 8.24574 8.27201 8.27394 8.28571 8.30216 8.34890 8.38967 8.40238 8.46684 8.50568 10.55714 10.62747 10.89449 11.29027 11.38737 14.21805 14.31279 14.34153 14.39155 14.42536 14.43945 14.44497 14.45371 14.45585 14.46782 14.47464 14.48501 14.49380 14.49677 14.53002 14.60163 14.68258 14.69616 14.74810 14.80346 14.81368 14.82227 14.88100 14.96150 14.97530 15.09384 15.12326 15.21654 17.46576 17.49060 17.54811 17.79575 17.83525 17.93718 24.24292 24.25186 24.26405 24.30038 24.38040 24.50276 24.52119 24.52570 25.06868 25.20051 36.11043 50.17404 50.17943 50.24552 50.46857 50.51163 164.12833 189.33838 189.40817 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 S S P O O O O O N 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 H H H H -0.584092 -0.676092 1.365095 -0.355086 -0.413217 -0.469522 -0.759442 -0.695097 -0.637418 -0.213441 0.787732 0.061957 0.012736 -0.232797 0.869202 -0.649651 -0.637474 0.042021 -0.452746 0.229287 0.179871 0.196977 0.185706 0.190731 0.188674 0.188489 0.177059 0.194952 0.178868 0.163129 0.160821 0.165434 0.209157 0.163292 0.167588 0.201150 0.162259 0.159883 0.174005 -0.00000 -7.1827 0.2315 -2.7404 7.6912 -138.3221 -129.0531 -138.6203 -9.6142 7.3634 7.5023 -2.9903 6.2787 -3.2884 -9.6142 7.3634 7.5023 -156.0576 23.9953 3.3933 -22.3900 -38.8294 -38.4104 -15.3988 0.5924 -34.1996 20.6343 -4865.2191 -2266.9800 -1254.6404 -190.2887 144.7194 -53.5175 69.9979 16.7876 4.3994 -1199.1030 -1082.6495 -643.3295 -5.4946 -9.0653 -17.0767 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON32 APULGAR 2024-10-02T00:00:00.000 0 Single Point Mecarbam CONF1063 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1962.2994068 RMSD=5.251e-09 Dipole=2.587589,-0.5782247,-1.4582026 Quadrupole=-5.989746,6.2626007,-0.2728547,-6.7077091,-5.4065563,-4.0889563 PG=C01 [X(C10H20N1O5P1S2)] 0 -1.550887232 0.1203580998 2.1397183224 0 -3.8388678703 -0.9199682906 -0.0846534084 0 -1.9817946265 -0.3551292375 0.1126771775 0 -1.4917131163 0.8944188803 -0.7745800545 0 -0.8213872908 -1.3613126878 -0.3656837816 0 2.65915003 -0.4048707925 -1.271097048 0 0.4559177917 2.4690546094 1.4255963215 0 2.6720233169 -0.8694323651 0.9395481899 0 1.6174261673 1.021115523 0.1124602153 0 0.300907742 0.1845412514 2.0852235224 0 0.8117929317 1.3225775858 1.2104511406 0 -2.1599434141 2.1979006498 -0.6976709087 0 -0.8483543606 -2.7819335813 -0.0072600072 0 1.7606518278 2.0262926644 -0.9597441851 0 2.3444338875 -0.1698136098 0.0011798122 0 -1.8659092793 2.9373165979 -1.9810915386 0 0.4728072482 -3.3759631228 -0.4341929488 0 3.5935392429 -1.4959252391 -1.5476797343 0 5.0237475883 -1.0375506378 -1.3515307627 0 0.6640121239 -0.7945130492 1.8062186456 0 0.596391178 0.3905567901 3.1156734667 0 -1.7633107159 2.7177727077 0.1763780532 0 -3.2333610181 2.0397324132 -0.568982471 0 -1.6907526316 -3.2449431289 -0.5250172846 0 -1.000910847 -2.8724011575 1.0718157475 0 1.2803572029 1.6663899756 -1.8685686884 0 2.8166339298 2.2134063198 -1.1524784741 0 1.2878006845 2.9452925477 -0.6302338343 0 -0.7920381701 3.0830271984 -2.1138913715 0 -2.3447996371 3.9202719577 -1.9435067257 0 -2.259893233 2.3920181982 -2.8422369077 0 0.4625938673 -4.4507692558 -0.2308665351 0 1.2989409647 -2.9266934515 0.1184665131 0 0.6354656179 -3.2279508328 -1.504583711 0 3.3858330458 -1.7491433797 -2.5865030072 0 3.3420365077 -2.3455628262 -0.9140974594 0 5.701832746 -1.8522716383 -1.6221119125 0 5.2465299824 -0.1777188116 -1.988466659 0 5.2117091205 -0.7674033038 -0.3098549397