Gaussian 16 GINC-GARGANTA APULGAR Optimization ethalfluralin CONF19 octanol EM64L-G16RevC.01 21-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 86 86 590 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C13H14F3N3O4)] C1[X(C13H14F3N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 319.1520095999998 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0371,-.445,1.1415;3.873,1.527,.2967;4.186,-.1691,-.9858;-1.1995,-2.5564,1.5384;-1.6292,1.6319,-2.1486;-.0174,-3.5746,.075;-.4137,3.1011,-1.1877;-2.1118,-.4671,-.2579;-.4222,-2.5765,.619;-.7792,1.963,-1.3571;-.7519,-.2792,-.2709;-3.0209,.5693,.2112;-2.6935,-1.4576,-1.1653;.1177,-1.3012,.1545;-.0918,.909,-.6304;2.0621,.0669,-.0163;1.4838,-1.1672,.2482;1.2692,1.1052,-.4583;-2.4519,1.4397,1.2989;-3.8143,-2.2913,-.5705;3.5425,.2472,.1119;-1.9306,.7562,2.5269;-2.5021,2.7651,1.1924;-3.8792,.0431,.6398;-3.4189,1.1801,-.6061;-3.0653,-.9367,-2.056;-1.9002,-2.1137,-1.5247;2.0825,-2.0047,.5851;1.705,2.0571,-.7286;-3.5055,-2.8166,.3323;-4.6986,-1.6992,-.335;-4.1211,-3.0383,-1.3033;-2.6644,.048,2.9196;-1.0171,.189,2.3398;-1.7047,1.4795,3.3098;-2.899,3.2561,.312;-2.1544,3.4099,1.9903; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4785754/Gau-38844.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4785754/" chk=/home/apulgar/almacen/pesticidas/3_herbicides/ethalfluralin/gaussian/octano #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization ethalfluralin CONF19 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 5 6 7 8 8 8 9 10 11 11 12 12 12 13 13 13 14 15 16 16 16 17 18 19 19 20 20 20 22 22 22 23 23 21 21 21 9 10 9 10 11 12 13 14 15 14 15 19 24 25 20 26 27 17 18 17 18 21 28 29 22 23 30 31 32 33 34 35 36 37 1.3356 1.3347 1.3388 1.2041 1.2077 1.2067 1.2073 1.3729 1.4562 1.4638 1.4607 1.4531 1.4077 1.406 1.5048 1.0942 1.0952 1.5182 1.0968 1.0904 1.3759 1.3858 1.3883 1.3792 1.4968 1.0832 1.0813 1.4989 1.3306 1.0892 1.0899 1.0905 1.0928 1.0915 1.0895 1.0834 1.0832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 4 4 6 5 5 7 8 8 14 8 8 8 19 19 24 8 8 8 20 20 26 9 9 11 10 10 11 17 17 18 14 14 16 15 15 16 12 12 22 13 13 13 30 30 31 1 1 1 2 2 3 19 19 19 33 33 34 19 19 36 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 12 13 13 6 14 14 7 15 15 14 15 15 19 24 25 24 25 25 20 26 27 26 27 27 11 17 17 11 18 18 18 21 21 16 28 28 16 29 29 22 23 23 30 31 32 31 32 32 2 3 16 3 16 16 33 34 35 34 35 35 36 37 37 121.6019 118.7098 115.6704 125.0693 117.8323 117.0527 124.2965 117.509 118.0553 120.6451 125.6692 113.6271 114.1093 105.8803 112.5405 106.953 110.7503 105.9877 114.9677 108.4681 108.8026 109.1916 109.621 105.3477 120.1072 115.4898 124.2809 121.2498 115.0892 123.295 119.3904 120.1823 120.357 119.1569 119.645 121.0883 119.8616 119.3022 120.7393 117.3847 120.2622 122.2015 112.3485 112.6594 108.6987 108.2359 107.8423 106.8038 107.3648 107.0312 111.7077 107.0177 111.8602 111.5741 110.8773 112.8018 110.9837 106.6668 108.1375 107.1347 122.0317 121.4563 116.5097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 4 4 6 6 5 5 7 7 8 8 15 15 8 8 14 14 8 8 24 24 25 25 8 8 8 26 26 26 27 27 27 9 9 11 11 10 10 11 11 18 18 21 21 17 17 21 21 17 17 17 18 18 18 12 12 12 23 23 23 12 12 22 22 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 14 15 14 15 19 24 25 19 24 25 20 26 27 20 26 27 11 17 11 17 11 18 11 18 9 17 9 17 10 18 10 18 22 23 22 23 22 23 30 31 32 30 31 32 30 31 32 16 28 16 28 16 29 16 29 14 28 14 28 15 29 15 29 1 2 3 1 2 3 33 34 35 33 34 35 36 37 36 37 137.2285 -39.8054 -66.2969 116.6692 -31.7757 -149.1268 95.5251 171.0806 53.7295 -61.6186 139.8033 -97.6619 16.4481 -62.3566 60.1781 174.2881 -57.198 118.954 125.1349 -58.7131 -33.2518 140.0238 150.8515 -35.8729 -0.1508 -175.9466 177.2192 1.4235 -16.156 171.1328 166.6292 -6.082 -54.9411 129.4357 61.7908 -113.8324 176.8409 1.2177 -56.6788 65.8875 -175.9462 -178.8239 -56.2576 61.9087 66.2396 -171.194 -53.0278 -172.1934 4.0372 3.7777 -179.9917 -167.627 8.8219 5.4945 -178.0566 -4.5618 179.2638 178.4752 2.3008 0.1563 -176.2407 177.1138 0.7168 -37.2519 -157.639 82.5109 145.8147 25.4276 -94.4225 -50.0333 69.5259 -170.24 125.4989 -114.9419 5.2922 -3.2627 176.1617 -178.6695 0.755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 613 A 590 A 940 613 2160.7201900268 37 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= 590 RedAO= T EigKep= 2.22D-06 NBF= 590 NBsUse= 586 1.00D-06 EigRej= 6.78D-07 NBFU= 586 Berny optimization. local minimum Step number 27 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00157 0.00428 0.00633 0.00771 0.00902 0.00988 0.01151 0.01338 0.01683 0.01716 0.01808 0.01901 0.02257 0.02323 0.02346 0.02484 0.02527 0.03007 0.03107 0.03349 0.04042 0.04653 0.05330 0.05464 0.05884 0.06559 0.07134 0.07294 0.07885 0.09938 0.10437 0.10589 0.10694 0.10948 0.11223 0.13410 0.13841 0.15535 0.15795 0.15852 0.15955 0.15997 0.16002 0.16013 0.16026 0.16186 0.16269 0.22152 0.22355 0.23250 0.23640 0.24006 0.24297 0.24487 0.24614 0.24884 0.24912 0.24996 0.25043 0.25136 0.25277 0.27852 0.28616 0.29241 0.30496 0.31382 0.31531 0.32415 0.32521 0.33875 0.34246 0.34272 0.34342 0.34504 0.34630 0.34814 0.34860 0.34986 0.35174 0.35442 0.35590 0.35621 0.35643 0.35835 0.35964 0.37012 0.38460 0.40442 0.43133 0.43646 0.45384 0.46674 0.48549 0.50179 0.55800 0.56838 0.57461 0.58314 0.60316 0.84661 0.87961 0.99886 1.01156 1.03088 -2.27358831e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.55949 2.55161 2.57184 2.30733 2.32128 2.31476 2.32028 2.59317 2.77921 2.80038 2.79394 2.76840 2.68607 2.68398 2.85807 2.06577 2.06856 2.88321 2.07465 2.06127 2.60343 2.63458 2.63831 2.61332 2.83419 2.04652 2.04318 2.84534 2.52144 2.06089 2.06375 2.06724 2.07038 2.06736 2.06344 2.05068 2.05125 2.13621 2.08315 2.01480 2.17625 2.05274 2.05301 2.15638 2.06006 2.06459 2.11105 2.19884 1.97252 1.98838 1.83912 1.94690 1.87432 1.94137 1.86497 2.01813 1.86246 1.88938 1.91462 1.92460 1.84602 2.09772 2.00235 2.17735 2.12178 1.99805 2.15342 2.08669 2.08961 2.10557 2.07833 2.08876 2.11409 2.09347 2.07729 2.11052 2.03407 2.10190 2.14598 1.95561 1.95858 1.89175 1.89195 1.89074 1.87230 1.87183 1.85274 1.95554 1.85902 1.96172 1.95605 1.93045 1.94876 1.94007 1.85647 1.89838 1.88688 2.12470 2.11843 2.04005 2.50092 -0.59517 -0.98720 2.19988 -0.68238 -2.73242 1.53339 2.79320 0.74317 -1.27422 2.30495 -1.84363 0.13629 -1.15981 0.97479 2.95471 -0.97808 2.05367 2.21338 -1.03806 -0.54657 2.44881 2.66290 -0.62490 -0.07567 -3.09578 3.02593 0.00582 -0.28325 3.01781 2.90073 -0.08140 -0.93259 2.26073 1.09702 -1.99285 3.13195 0.04208 -1.03686 1.09645 -3.12231 3.13972 -1.01016 1.05427 1.11337 -3.03651 -0.97208 -2.96382 0.11059 0.06219 3.13661 -2.90418 0.17171 0.08821 -3.11908 -0.05740 -3.13081 3.13917 0.06576 -0.01404 -3.08866 3.07206 -0.00256 -0.66819 -2.77753 1.41253 2.52898 0.41965 -1.67348 -0.88089 1.18286 -2.99167 2.20755 -2.01189 0.09677 -0.06392 3.07517 3.13282 -0.01127 0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 -0.00013 -0.00016 -0.00002 -0.00007 -0.00012 -0.00002 0.00020 0.00000 0.00001 0.00016 0.00012 -0.00005 -0.00028 -0.00001 0.00008 0.00000 -0.00009 0.00001 -0.00010 -0.00015 0.00007 0.00013 -0.00005 0.00002 0.00005 0.00000 -0.00003 0.00000 0.00002 0.00002 0.00002 0.00005 -0.00006 -0.00001 0.00001 -0.00000 0.00052 -0.00035 -0.00020 0.00006 -0.00023 0.00017 0.00008 0.00002 -0.00007 -0.00067 0.00056 0.00012 0.00016 -0.00014 -0.00014 0.00002 -0.00012 0.00024 0.00002 0.00013 -0.00012 -0.00013 -0.00009 0.00021 -0.00056 0.00044 0.00016 0.00009 0.00006 -0.00012 0.00011 -0.00041 0.00032 -0.00025 0.00021 0.00004 0.00004 0.00002 -0.00005 0.00005 -0.00001 -0.00004 0.00025 -0.00026 0.00004 -0.00004 -0.00008 0.00008 -0.00007 -0.00011 -0.00012 0.00021 0.00019 -0.00009 -0.00013 0.00007 0.00001 -0.00012 -0.00006 0.00023 0.00003 -0.00000 -0.00003 -0.00010 -0.00042 -0.00024 -0.00056 0.00122 0.00120 0.00107 0.00139 0.00137 0.00124 -0.00184 -0.00190 -0.00165 -0.00184 -0.00189 -0.00164 -0.00357 -0.00315 -0.00349 -0.00307 -0.00038 -0.00016 -0.00077 -0.00055 -0.00083 -0.00130 -0.00054 -0.00101 0.00158 0.00133 0.00131 0.00105 -0.00076 -0.00067 -0.00083 -0.00074 -0.00060 -0.00051 -0.00069 -0.00075 -0.00078 -0.00078 -0.00084 -0.00086 -0.00091 -0.00096 -0.00099 -0.00017 -0.00011 0.00021 0.00028 -0.00056 -0.00046 -0.00032 -0.00022 0.00063 0.00056 0.00029 0.00021 -0.00058 -0.00068 -0.00025 -0.00035 -0.00583 -0.00578 -0.00612 -0.00617 -0.00612 -0.00646 -0.00202 -0.00221 -0.00187 -0.00212 -0.00231 -0.00196 0.00021 0.00029 0.00031 0.00038 -0.00025 0.00017 0.00015 0.00002 0.00005 0.00011 0.00001 -0.00016 0.00001 -0.00002 -0.00016 -0.00012 0.00001 0.00024 0.00001 -0.00008 -0.00001 0.00009 -0.00002 0.00008 0.00017 -0.00012 -0.00015 0.00008 -0.00004 -0.00005 0.00000 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00005 0.00005 0.00000 -0.00001 -0.00000 -0.00050 0.00030 0.00022 -0.00006 0.00023 -0.00017 -0.00005 -0.00002 0.00005 0.00064 -0.00053 -0.00012 -0.00021 0.00009 0.00018 0.00003 0.00011 -0.00020 -0.00001 -0.00012 0.00011 0.00009 0.00008 -0.00018 0.00051 -0.00041 -0.00014 -0.00009 -0.00007 0.00013 -0.00010 0.00047 -0.00039 0.00022 -0.00021 -0.00002 -0.00004 -0.00002 0.00006 -0.00005 0.00002 0.00003 -0.00024 0.00023 -0.00004 0.00005 0.00007 -0.00008 0.00006 0.00014 0.00015 -0.00023 -0.00021 0.00009 0.00013 -0.00010 -0.00001 0.00010 0.00007 -0.00019 -0.00003 -0.00000 0.00004 0.00004 0.00036 0.00014 0.00046 -0.00131 -0.00128 -0.00118 -0.00143 -0.00140 -0.00130 0.00179 0.00181 0.00160 0.00174 0.00177 0.00155 0.00337 0.00301 0.00324 0.00288 0.00020 -0.00001 0.00065 0.00044 0.00085 0.00125 0.00055 0.00096 -0.00149 -0.00124 -0.00121 -0.00096 0.00072 0.00056 0.00072 0.00056 0.00056 0.00040 0.00064 0.00070 0.00072 0.00073 0.00079 0.00081 0.00085 0.00091 0.00093 0.00012 0.00007 -0.00021 -0.00026 0.00047 0.00042 0.00024 0.00018 -0.00062 -0.00056 -0.00019 -0.00013 0.00060 0.00066 0.00020 0.00026 0.00652 0.00648 0.00686 0.00694 0.00690 0.00728 0.00216 0.00231 0.00199 0.00232 0.00247 0.00215 -0.00013 -0.00023 -0.00030 -0.00040 -0.00002 0.00004 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00004 -0.00002 0.00002 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00005 0.00002 0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00001 -0.00005 -0.00005 0.00003 0.00004 -0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00003 -0.00000 0.00003 -0.00004 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00006 -0.00008 -0.00003 0.00000 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00003 -0.00000 -0.00002 0.00000 0.00004 0.00000 -0.00001 0.00001 -0.00006 -0.00006 -0.00011 -0.00010 -0.00009 -0.00008 -0.00012 -0.00003 -0.00003 -0.00006 -0.00006 -0.00008 -0.00005 -0.00010 -0.00012 -0.00009 -0.00020 -0.00014 -0.00024 -0.00019 -0.00018 -0.00017 -0.00012 -0.00011 0.00002 -0.00005 0.00001 -0.00005 0.00009 0.00008 0.00010 0.00009 -0.00005 -0.00011 -0.00011 -0.00017 -0.00004 -0.00011 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00005 -0.00004 0.00000 0.00002 -0.00009 -0.00005 -0.00008 -0.00004 0.00001 0.00000 0.00009 0.00008 0.00002 -0.00002 -0.00005 -0.00009 0.00069 0.00070 0.00074 0.00076 0.00078 0.00082 0.00013 0.00010 0.00013 0.00020 0.00017 0.00019 0.00008 0.00006 0.00001 -0.00001 2.55947 2.55164 2.57183 2.30733 2.32125 2.31476 2.32026 2.59321 2.77922 2.80037 2.79393 2.76840 2.68604 2.68395 2.85807 2.06577 2.06856 2.88321 2.07465 2.06125 2.60345 2.63453 2.63828 2.61335 2.83417 2.04651 2.04318 2.84534 2.52143 2.06089 2.06375 2.06724 2.07038 2.06736 2.06343 2.05068 2.05124 2.13623 2.08309 2.01481 2.17626 2.05273 2.05301 2.15641 2.06006 2.06457 2.11102 2.19886 1.97253 1.98833 1.83907 1.94694 1.87436 1.94136 1.86501 2.01814 1.86247 1.88937 1.91459 1.92459 1.84605 2.09767 2.00238 2.17737 2.12178 1.99804 2.15343 2.08670 2.08967 2.10549 2.07830 2.08877 2.11411 2.09347 2.07729 2.11053 2.03407 2.10191 2.14597 1.95562 1.95855 1.89176 1.89196 1.89073 1.87231 1.87182 1.85277 1.95556 1.85900 1.96170 1.95606 1.93045 1.94874 1.94007 1.85645 1.89839 1.88692 2.12470 2.11843 2.04006 2.50086 -0.59523 -0.98731 2.19978 -0.68247 -2.73250 1.53327 2.79316 0.74314 -1.27428 2.30489 -1.84372 0.13623 -1.15991 0.97466 2.95462 -0.97828 2.05353 2.21313 -1.03824 -0.54675 2.44864 2.66277 -0.62502 -0.07565 -3.09582 3.02594 0.00577 -0.28316 3.01789 2.90083 -0.08131 -0.93264 2.26061 1.09691 -1.99302 3.13191 0.04198 -1.03691 1.09640 -3.12236 3.13967 -1.01021 1.05422 1.11331 -3.03657 -0.97214 -2.96387 0.11055 0.06220 3.13662 -2.90427 0.17167 0.08813 -3.11912 -0.05739 -3.13080 3.13926 0.06584 -0.01401 -3.08868 3.07201 -0.00265 -0.66751 -2.77682 1.41327 2.52975 0.42043 -1.67266 -0.88075 1.18295 -2.99154 2.20775 -2.01172 0.09696 -0.06384 3.07523 3.13283 -0.01128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001431 0.000266 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.131984e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 5 6 7 8 8 8 9 10 11 11 12 12 12 13 13 13 14 15 16 16 16 17 18 19 19 20 20 20 22 22 22 23 23 21 21 21 9 10 9 10 11 12 13 14 15 14 15 19 24 25 20 26 27 17 18 17 18 21 28 29 22 23 30 31 32 33 34 35 36 37 1.3544 1.3503 1.361 1.221 1.2284 1.2249 1.2278 1.3722 1.4707 1.4819 1.4785 1.465 1.4214 1.4203 1.5124 1.0932 1.0946 1.5257 1.0979 1.0908 1.3777 1.3942 1.3961 1.3829 1.4998 1.083 1.0812 1.5057 1.3343 1.0906 1.0921 1.0939 1.0956 1.094 1.0919 1.0852 1.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 4 4 6 5 5 7 8 8 14 8 8 8 19 19 24 8 8 8 20 20 26 9 9 11 10 10 11 17 17 18 14 14 16 15 15 16 12 12 22 13 13 13 30 30 31 1 1 1 2 2 3 19 19 19 33 33 34 19 19 36 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 12 13 13 6 14 14 7 15 15 14 15 15 19 24 25 24 25 25 20 26 27 26 27 27 11 17 17 11 18 18 18 21 21 16 28 28 16 29 29 22 23 23 30 31 32 31 32 32 2 3 16 3 16 16 33 34 35 34 35 35 36 37 37 122.3956 119.3555 115.4393 124.6902 117.6132 117.6286 123.5517 118.0328 118.2924 120.9541 125.984 113.0172 113.9259 105.3736 111.5494 107.3904 111.2321 106.855 115.6304 106.7112 108.2538 109.6997 110.2713 105.7694 120.1902 114.726 124.7531 121.5689 114.4797 123.3819 119.5583 119.7256 120.6401 119.0798 119.6774 121.1282 119.947 119.0197 120.924 116.5438 120.4301 122.9557 112.0481 112.2182 108.3892 108.4007 108.3313 107.2751 107.248 106.1544 112.044 106.5143 112.3985 112.0736 110.6066 111.6558 111.1581 106.3677 108.7692 108.1101 121.7361 121.3773 116.8865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 4 4 6 6 5 5 7 7 8 8 15 15 8 8 14 14 8 8 24 24 25 25 8 8 8 26 26 26 27 27 27 9 9 11 11 10 10 11 11 18 18 21 21 17 17 21 21 17 17 17 18 18 18 12 12 12 23 23 23 12 12 22 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 14 15 14 15 19 24 25 19 24 25 20 26 27 20 26 27 11 17 11 17 11 18 11 18 9 17 9 17 10 18 10 18 22 23 22 23 22 23 30 31 32 30 31 32 30 31 32 16 28 16 28 16 29 16 29 14 28 14 28 15 29 15 29 1 2 3 1 2 3 33 34 35 33 34 35 36 37 36 143.2924 -34.1009 -56.5626 126.0441 -39.0977 -156.5559 87.8565 160.0385 42.5802 -73.0073 132.0639 -105.6325 7.8087 -66.4524 55.8512 169.2924 -56.0398 117.6669 126.8171 -59.4763 -31.3162 140.3067 152.5728 -35.8042 -4.3355 -177.3749 173.3729 0.3335 -16.2289 172.9076 166.1998 -4.6637 -53.4336 129.53 62.8546 -114.1818 179.4475 2.4111 -59.4078 62.8217 -178.8949 179.8927 -57.8778 60.4055 63.7913 -173.9792 -55.6959 -169.8144 6.3366 3.5634 179.7144 -166.3972 9.8385 5.0541 -178.7102 -3.2887 -179.382 179.8612 3.7679 -0.8043 -176.9671 176.0163 -0.1465 -38.2847 -159.1406 80.9322 144.9 24.044 -95.8832 -50.471 67.7727 -171.4101 126.4835 -115.2727 5.5445 -3.6625 176.1944 179.4974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0484197108 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0371,-.445,1.1415;3.873,1.527,.2967;4.186,-.1691,-.9858;-1.1995,-2.5564,1.5384;-1.6292,1.6319,-2.1486;-.0174,-3.5746,.075;-.4137,3.1011,-1.1877;-2.1118,-.4671,-.2579;-.4222,-2.5765,.619;-.7792,1.963,-1.3571;-.7519,-.2792,-.2709;-3.0209,.5693,.2112;-2.6935,-1.4576,-1.1653;.1177,-1.3012,.1544;-.0918,.909,-.6304;2.0621,.0668,-.0163;1.4839,-1.1672,.2482;1.2691,1.1052,-.4583;-2.4519,1.4397,1.2989;-3.8143,-2.2913,-.5705;3.5425,.2472,.1119;-1.9306,.7562,2.5269;-2.5021,2.7651,1.1924;-3.8792,.0431,.6398;-3.4189,1.1801,-.6061;-3.0653,-.9367,-2.056;-1.9002,-2.1137,-1.5247;2.0825,-2.0047,.5851;1.705,2.0571,-.7286;-3.5055,-2.8166,.3323;-4.6986,-1.6992,-.335;-4.1211,-3.0383,-1.3033;-2.6643,.048,2.9196;-1.017,.189,2.3398;-1.7047,1.4795,3.3098;-2.899,3.2561,.312;-2.1544,3.4099,1.9903; 0.000000 2.151531 0.000000 2.150246 2.149323 0.000000 5.660187 6.629200 6.408964 0.000000 6.873499 6.022064 6.197793 5.596487 0.000000 5.231704 6.419560 5.512838 2.139134 5.886482 0.000000 6.148882 4.801778 5.647317 6.328980 2.135278 6.805635 0.000000 6.306138 6.332593 6.346733 2.902450 2.865908 3.762240 4.059520 0.000000 4.969998 5.948993 5.441141 1.204148 5.179519 1.206715 5.958092 2.841396 0.000000 5.936150 4.956675 5.416377 5.383797 1.207699 5.770301 1.207339 2.981454 4.963782 0.000000 4.995665 4.997443 4.990630 2.942690 2.819211 3.393976 3.518700 1.372855 2.485582 2.491583 0.000000 7.190867 6.960588 7.342829 3.853400 2.938490 5.119760 3.894100 1.456225 4.100688 3.070327 2.469924 0.000000 7.186609 7.359650 7.001457 3.278588 3.412449 3.630686 5.097027 1.463847 3.097536 3.924478 2.440973 2.471903 0.000000 4.131429 4.703312 4.374116 2.286021 4.118158 2.278818 4.632923 2.415905 1.460667 3.707325 1.407726 3.654151 3.109533 0.000000 4.692619 4.118431 4.425898 4.235519 2.278406 4.539397 2.284597 2.472358 3.717348 1.453090 1.405985 3.066417 3.557472 2.354778 0.000000 2.345816 2.347182 2.346561 4.465096 4.541163 4.194413 4.087589 4.214875 3.682727 3.669649 2.846659 5.112842 5.124475 2.383598 2.392886 0.000000 2.799719 3.601247 3.133792 3.285573 4.824010 2.842444 4.886786 3.697981 2.399249 4.182887 2.461031 4.827971 4.419587 1.375894 2.750519 1.388256 0.000000 3.552976 2.743749 3.226455 4.846458 3.396334 4.882616 2.710659 3.734008 4.192311 2.395730 2.456883 4.374880 4.771807 2.737130 1.385770 1.379224 2.389317 0.000000 6.758962 6.404419 7.202093 4.194545 3.549579 5.706857 3.619093 2.484963 4.550991 3.182205 2.882497 1.504753 3.811135 3.927496 3.094175 4.898084 4.836313 4.128701 0.000000 8.245234 8.627057 8.287419 3.369670 4.759911 4.059598 6.404908 2.514767 3.605970 5.284810 3.676478 3.069818 1.518219 4.119055 4.909406 6.356141 5.477628 6.114728 4.389859 0.000000 1.335575 1.334659 1.338797 5.690470 5.811505 5.223034 5.048242 5.711175 4.893701 4.876356 4.343418 6.571969 6.589753 3.758751 3.767902 1.496767 2.501380 2.495833 6.226037 7.812267 0.000000 6.243055 6.264974 7.113979 3.533421 4.766406 5.331873 4.647335 3.047065 4.125822 4.227049 3.207680 2.566327 4.372109 3.749315 3.656950 4.783892 4.533284 4.389999 1.498942 4.735989 6.003844 0.000000 7.284767 6.555686 7.621327 5.489478 3.634307 6.900312 3.184157 3.564029 5.760814 3.179874 3.804184 2.460284 4.840032 4.947260 3.546388 5.438171 5.678199 4.438747 1.330634 5.513282 6.636557 2.478546 0.000000 7.947148 7.900388 8.230145 3.839982 3.919471 5.321744 4.969967 2.046935 4.337499 4.157341 3.273097 1.094227 2.629908 4.244780 4.087463 5.977506 5.511852 5.370223 2.102817 2.630328 7.443204 2.804736 3.100097 0.000000 7.828523 7.355732 7.732956 4.846182 2.405504 5.885696 3.613794 2.131374 4.959126 2.853885 3.058510 1.095191 2.792162 4.386650 3.338143 5.623922 5.502381 4.690938 2.152087 3.494013 7.060155 3.494332 2.566516 1.748405 0.000000 7.804421 7.729497 7.369918 4.361642 2.944305 4.559518 4.908066 2.088757 4.102506 3.758034 2.995106 2.722259 1.096763 3.892351 3.778953 5.608723 5.104615 5.050657 4.156837 2.145372 7.054329 5.015680 4.957080 2.981666 2.590056 0.000000 6.718908 7.064113 6.411979 3.173176 3.806906 2.870196 5.432989 2.088271 2.644619 4.231298 2.501168 3.386436 1.090441 2.747982 3.634082 4.767569 3.935807 4.641409 4.572038 2.146134 6.154209 4.965154 5.616671 3.640542 3.741570 1.739261 0.000000 2.561774 3.970127 3.203438 3.461906 5.871549 2.671020 5.953385 4.546107 2.569295 5.263469 3.426947 5.727967 5.116001 2.130891 3.833387 2.157192 1.083185 3.379567 5.738814 6.015795 2.725152 5.243892 6.643644 6.303832 6.467361 5.883491 4.508275 0.000000 3.898239 2.456161 3.343328 5.904213 3.648847 5.943809 2.406105 4.600077 5.273593 2.564204 3.421135 5.042832 5.647175 3.818053 2.134550 2.143840 3.376273 1.081306 4.666009 7.028233 2.712680 5.050558 4.678736 6.091923 5.199787 5.786237 5.570154 4.285643 0.000000 7.947919 8.562125 8.240487 2.615286 5.428142 3.578781 6.847518 2.794822 3.105926 5.755944 3.792665 3.422581 2.179197 3.931354 5.143916 6.279662 5.255571 6.229146 4.490010 1.089199 7.688221 4.479023 5.735988 2.900403 4.106293 3.071100 2.553293 5.652296 7.212997 0.000000 8.947859 9.180355 9.038827 4.060471 4.879193 5.059540 6.490743 2.866249 4.468495 5.460524 4.194809 2.873867 2.183571 4.857411 5.302057 6.994815 6.232605 6.594924 4.191577 1.089946 8.479529 4.677696 5.204477 2.158058 3.162484 2.492189 3.068914 6.850004 7.434370 1.765598 0.000000 8.902697 9.343849 8.794386 4.104016 5.360482 4.362111 7.172865 3.426548 4.194148 6.015263 4.475461 4.064363 2.134384 4.807290 5.680559 7.037794 6.109316 6.851038 5.441471 1.090457 8.457378 5.819531 6.521358 3.650927 4.332869 2.469359 2.415862 6.566506 7.761214 1.761614 1.750509 0.000000 6.950814 7.197482 7.888388 3.291839 5.409915 5.312412 5.590739 3.266053 4.148238 5.050858 3.734108 2.781024 4.353586 4.148038 4.467846 5.564150 5.081385 5.291535 2.146716 4.356061 6.815228 1.092757 3.223688 2.583236 3.779063 5.087940 5.000820 5.674138 6.036271 3.950631 4.216948 5.429532 0.000000 5.232783 5.465969 6.185427 2.865771 4.754209 4.504834 4.613795 2.894274 3.310991 4.107385 2.665522 2.947979 4.219845 2.878196 3.193177 3.879124 3.531053 3.727655 2.169407 4.737726 5.075033 1.091503 3.187179 3.332099 3.927981 4.978499 4.584330 4.183095 4.507103 4.388145 4.926747 5.772543 1.752047 0.000000 6.432180 6.339662 7.474644 4.436380 5.461090 6.233405 4.952115 4.084541 5.033494 4.782317 4.101478 3.487398 5.443404 4.583636 4.295582 5.219938 5.152182 4.814836 2.145593 5.807417 6.267189 1.089532 2.602347 3.731007 4.285129 6.040002 6.026721 5.822905 5.316746 5.528558 5.687847 6.894201 1.767047 1.754764 0.000000 7.905384 6.989279 7.975811 6.178800 3.210136 7.417491 2.906822 3.847930 6.344144 2.991920 4.177099 2.691446 4.944046 5.467601 3.778514 5.906950 6.227284 4.753254 2.115067 5.691255 7.112379 3.477546 1.083383 3.375152 2.328741 4.818230 5.762467 7.250243 4.869977 6.102975 5.311497 6.612262 4.140871 4.130486 3.683722 0.000000 7.342699 6.537842 7.865586 6.059096 4.535153 7.551100 3.636589 4.481852 6.381046 3.897429 4.548553 3.461870 5.825852 5.543238 4.168544 5.742993 6.100952 4.798795 2.109096 6.466550 6.781269 2.716642 1.083215 4.016668 3.648552 6.007958 6.552073 7.017400 4.910908 6.583584 6.162948 7.502947 3.525064 3.433660 2.381160 1.842468 0.000000 C13H14F3N3O4 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1269,.9035,1.0157;-4.1222,-1.174,.4561;-4.3072,.3451,-1.053;1.2611,2.6326,1.1463;1.3432,-2.0511,-1.9158;.1556,3.5255,-.4526;.0207,-3.2715,-.7665;1.998,.2475,-.3343;.4833,2.5847,.2283;.4736,-2.2005,-1.0912;.6275,.1668,-.3294;2.8251,-.7811,.2809;2.6513,1.0526,-1.3676;-.1572,1.3033,-.0567;-.1255,-1.0046,-.5234;-2.2038,.0814,-.0467;-1.5292,1.2912,.0463;-1.4968,-1.0674,-.3341;2.1948,-1.4434,1.4761;3.8369,1.8709,-.8883;-3.6931,.0374,.0962;1.7346,-.5561,2.5931;2.1403,-2.7705,1.5562;3.7241,-.269,.6371;3.1701,-1.5296,-.4404;2.9768,.3847,-2.1744;1.9102,1.7121,-1.8202;-2.0586,2.2119,.2589;-2.0073,-2.0107,-.4713;3.5746,2.5399,-.0698;4.6731,1.2501,-.5667;4.1979,2.4816,-1.7164;2.5235,.1404,2.8874;.8675,.0492,2.3227;1.4563,-1.1427,3.468;2.4932,-3.4095,.7557;1.7469,-3.268,2.4343; 0.3527930 0.2114720 0.1644887 -24.72922 -24.72878 -24.72604 -19.18719 -19.18704 -19.17957 -19.17782 -14.58090 -14.57545 -14.34521 -10.44465 -10.27152 -10.25824 -10.25671 -10.22810 -10.22634 -10.22516 -10.20770 -10.20609 -10.18651 -10.15974 -10.15912 -10.15643 -1.34456 -1.28201 -1.27528 -1.25302 -1.24971 -1.10368 -1.09596 -0.98362 -0.92009 -0.86275 -0.84007 -0.81582 -0.76836 -0.74832 -0.73550 -0.72937 -0.69354 -0.68661 -0.65857 -0.62631 -0.61882 -0.61792 -0.61452 -0.60452 -0.58549 -0.57600 -0.56159 -0.55573 -0.55358 -0.55036 -0.53825 -0.51403 -0.51230 -0.49516 -0.49246 -0.48613 -0.47567 -0.47046 -0.45711 -0.45008 -0.44769 -0.44114 -0.43289 -0.42691 -0.42362 -0.41193 -0.40844 -0.39812 -0.38589 -0.37434 -0.36866 -0.35734 -0.35211 -0.34666 -0.34554 -0.34455 -0.34083 -0.33861 -0.32855 -0.30569 -0.29796 -0.26170 -0.23502 -0.11014 -0.10516 -0.05324 -0.03837 -0.00364 0.00443 0.01936 0.02222 0.02608 0.02897 0.03814 0.04338 0.04447 0.04847 0.05541 0.05923 0.06170 0.06561 0.07143 0.07571 0.07949 0.08301 0.08687 0.09056 0.09374 0.09833 0.10383 0.10682 0.11036 0.11221 0.11866 0.12216 0.12380 0.12746 0.13008 0.13191 0.13879 0.14405 0.15072 0.15342 0.15634 0.15875 0.16371 0.16490 0.16956 0.17226 0.17757 0.17868 0.18177 0.18377 0.18562 0.18712 0.19305 0.19721 0.19963 0.20242 0.20710 0.21044 0.21387 0.21773 0.21996 0.22244 0.22571 0.22742 0.23047 0.23316 0.23703 0.23844 0.24063 0.24236 0.24853 0.25239 0.25308 0.25678 0.26276 0.26638 0.26777 0.27560 0.27810 0.28343 0.28685 0.28880 0.29180 0.29515 0.29689 0.30659 0.31227 0.31568 0.31702 0.31762 0.32767 0.32875 0.33383 0.33735 0.34074 0.34243 0.34534 0.34971 0.35446 0.35890 0.36024 0.36405 0.36516 0.37321 0.37481 0.37640 0.38109 0.38306 0.38967 0.39730 0.39863 0.40416 0.40525 0.41227 0.41786 0.42150 0.42766 0.43080 0.44174 0.44384 0.45140 0.45299 0.46043 0.46474 0.46633 0.47147 0.48068 0.48375 0.49710 0.50384 0.50451 0.51455 0.52349 0.52810 0.53147 0.54112 0.55066 0.57810 0.58184 0.58694 0.59307 0.60743 0.61151 0.61581 0.61935 0.62488 0.63063 0.64221 0.65098 0.65711 0.65919 0.66932 0.67607 0.67875 0.68440 0.68821 0.69647 0.70089 0.70457 0.70791 0.70908 0.71469 0.72408 0.72795 0.73474 0.74001 0.74290 0.75633 0.75970 0.76505 0.77287 0.78448 0.78915 0.79529 0.80491 0.80902 0.81303 0.82470 0.84138 0.86549 0.87086 0.87613 0.88595 0.89634 0.90655 0.91556 0.92299 0.92907 0.93582 0.93718 0.95040 0.95934 0.96264 0.98387 0.98439 1.00480 1.01398 1.01922 1.03453 1.04256 1.04887 1.05835 1.06484 1.08776 1.09393 1.10272 1.11971 1.12395 1.14050 1.14446 1.15909 1.16670 1.17463 1.18125 1.18831 1.19810 1.21037 1.22134 1.22758 1.23606 1.24522 1.24965 1.26910 1.27708 1.29640 1.30436 1.32469 1.33592 1.34002 1.36167 1.38085 1.39241 1.40393 1.41605 1.42070 1.42621 1.43476 1.43857 1.44457 1.44657 1.46203 1.46842 1.47263 1.47991 1.49533 1.50517 1.50561 1.50847 1.51025 1.52121 1.53367 1.54474 1.55394 1.56100 1.56503 1.57358 1.57784 1.58555 1.59909 1.61069 1.61802 1.62016 1.63190 1.63827 1.63967 1.65372 1.65844 1.67234 1.67804 1.68652 1.68933 1.70240 1.72280 1.72802 1.73464 1.74399 1.74906 1.75250 1.76502 1.77004 1.77440 1.78387 1.79252 1.80932 1.81631 1.82579 1.83915 1.84551 1.84807 1.86427 1.87690 1.88877 1.89134 1.91193 1.91834 1.92194 1.93956 1.94509 1.96079 1.98014 1.99157 1.99735 2.02469 2.03879 2.03918 2.05258 2.06153 2.07320 2.08719 2.11104 2.11974 2.13392 2.14165 2.14846 2.16434 2.18291 2.18869 2.20121 2.21642 2.23109 2.24052 2.25739 2.27449 2.29747 2.30875 2.32924 2.33563 2.35065 2.37091 2.37338 2.38866 2.41047 2.43084 2.43773 2.45841 2.48011 2.48785 2.49127 2.50442 2.51625 2.54125 2.55526 2.56664 2.57553 2.59369 2.60181 2.61303 2.62256 2.62661 2.64169 2.65363 2.66185 2.68011 2.70259 2.70634 2.72157 2.72952 2.74254 2.75216 2.76292 2.77609 2.78484 2.79149 2.80381 2.81720 2.82050 2.82106 2.83773 2.84425 2.85454 2.86634 2.86798 2.88490 2.89490 2.89784 2.90988 2.92900 2.93122 2.93711 2.95492 2.96448 2.97816 2.99891 2.99942 3.02001 3.02929 3.05211 3.06469 3.08607 3.09242 3.15676 3.17834 3.19044 3.21655 3.24359 3.27976 3.31927 3.32186 3.35185 3.35924 3.37345 3.39536 3.40009 3.43319 3.46023 3.48459 3.55799 3.57490 3.59217 3.59590 3.62512 3.66452 3.69943 3.70055 3.72772 3.73356 3.74232 3.75032 3.75929 3.76385 3.77020 3.77265 3.78230 3.79385 3.81022 3.82805 3.83594 3.83942 3.85356 3.86488 3.88998 3.91844 3.92799 3.93395 3.96360 3.96946 3.98985 4.09724 4.12563 4.13407 4.17028 4.19656 4.22618 4.27550 4.29423 4.35321 4.53618 4.55834 4.67623 4.74353 4.76557 4.83156 4.89464 4.92143 4.95047 5.05740 5.06794 5.07834 5.09179 5.09520 5.10864 5.11940 5.20933 5.23318 5.72063 5.75738 6.26968 6.27947 6.32599 6.35135 6.36701 6.37601 6.38870 6.40340 6.47195 6.75453 6.77040 23.51215 23.61777 23.77229 23.89274 23.90354 23.93021 23.96291 24.00087 24.01555 24.02978 24.07926 24.16328 24.28512 35.42567 35.45894 35.65154 49.89370 49.89882 49.98970 50.00571 66.74735 66.75731 66.81070 1-A. 1.8041 0.6344 0.6519 2.0205 -133.2907 -155.7935 -135.5674 0.0808 -1.1724 -7.0106 8.2598 -14.2430 5.9831 0.0808 -1.1724 -7.0106 20.3193 -7.3813 4.9334 -40.8257 10.0503 -12.8351 -19.7466 5.7389 13.4474 -19.5279 -4726.9950 -2981.3187 -1082.8367 45.7512 -56.9600 -34.7432 -25.9277 -15.1915 -13.0772 -1197.3520 -972.8731 -641.0813 1.7726 -15.9193 33.2498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1144,-.5637,1.0397;3.9941,1.4546,.2309;4.2197,-.244,-1.1049;-1.1777,-2.5325,1.5336;-1.5967,1.8102,-2.0911;-.0446,-3.6009,.0276;-.2997,3.2188,-1.0824;-2.0971,-.409,-.2983;-.42,-2.5725,.577;-.7095,2.0793,-1.2852;-.7359,-.235,-.2924;-3.0296,.6578,.0959;-2.6861,-1.5029,-1.1061;.1346,-1.2922,.0881;-.0474,.97,-.5944;2.1084,.0491,-.0598;1.5059,-1.1888,.1718;1.3285,1.128,-.4344;-2.5579,1.4802,1.2743;-3.714,-2.373,-.3891;3.5998,.1788,.0306;-2.1767,.7193,2.5164;-2.5492,2.8128,1.2082;-3.945,.1443,.4014;-3.2923,1.2964,-.7534;-3.1473,-1.0333,-1.9848;-1.8727,-2.1189,-1.4918;2.0908,-2.0481,.4757;1.7772,2.084,-.6664;-3.2944,-2.8608,.4915;-4.594,-1.8041,-.0816;-4.0539,-3.1479,-1.0824;-2.9688,.016,2.7961;-1.2737,.1212,2.3623;-1.9964,1.3965,3.3537;-2.8202,3.341,.2998;-2.2721,3.4194,2.0646; 0.000000 2.177650 0.000000 2.170806 2.172580 0.000000 5.668028 6.658966 6.428927 0.000000 6.932101 6.064258 6.246827 5.672170 0.000000 5.248518 6.473906 5.544052 2.166486 6.014859 0.000000 6.188284 4.824326 5.693534 6.378980 2.164174 6.914168 0.000000 6.355884 6.391885 6.370240 2.951394 2.896437 3.808869 4.123830 0.000000 4.981012 5.985167 5.456928 1.220987 5.264227 1.224921 6.025558 2.873997 0.000000 5.971664 4.981274 5.452272 5.425245 1.228368 5.867729 1.227838 3.015071 5.019054 0.000000 5.040688 5.049958 5.021834 2.967850 2.856405 3.451110 3.569690 1.372249 2.513949 2.518334 0.000000 7.308852 7.070054 7.403196 3.959069 2.857357 5.201085 3.924191 1.470693 4.180453 3.051365 2.491688 0.000000 7.192611 7.426960 7.019633 3.209951 3.624040 3.558735 5.290497 1.481897 3.018670 4.095191 2.464320 2.496259 0.000000 4.156336 4.739325 4.382911 2.313043 4.167887 2.316472 4.680554 2.431046 1.478487 3.737010 1.421409 3.716807 3.070329 0.000000 4.726826 4.153269 4.465676 4.251296 2.312251 4.613063 2.314917 2.488101 3.749742 1.464973 1.420304 3.076948 3.652375 2.369900 0.000000 2.368258 2.369780 2.373963 4.472385 4.577672 4.238659 4.109894 4.237091 3.697499 3.682879 2.867934 5.176234 5.146903 2.390992 2.404378 0.000000 2.819338 3.630788 3.144443 3.295702 4.872425 2.871096 4.925424 3.716243 2.405802 4.208437 2.480112 4.897532 4.393648 1.377676 2.767659 1.396132 0.000000 3.577138 2.766703 3.269676 4.853196 3.430308 4.945912 2.728076 3.757108 4.215965 2.404672 2.477890 4.415369 4.846657 2.748791 1.394158 1.382912 2.401358 0.000000 6.982267 6.634629 7.387076 4.251321 3.515508 5.804196 3.698094 2.500904 4.634789 3.213473 2.952236 1.512423 3.818579 4.042643 3.170962 5.059830 4.985295 4.260027 0.000000 8.160797 8.628429 8.245525 3.186678 4.987928 3.891715 6.588319 2.545564 3.438505 5.445414 3.667320 3.144726 1.525728 4.025844 4.966068 6.314670 5.381770 6.138899 4.353221 0.000000 1.354424 1.350251 1.360960 5.695182 5.845223 5.250596 5.068173 5.736610 4.901799 4.890132 4.367429 6.647001 6.605533 3.764957 3.783984 1.499790 2.505008 2.505174 6.415428 7.757549 0.000000 6.588220 6.621433 7.413181 3.540861 4.770288 5.422557 4.766726 3.033487 4.205122 4.295851 3.297809 2.567068 4.280196 3.909610 3.778078 5.044588 4.764376 4.600077 1.505689 4.512997 6.311851 0.000000 7.472202 6.753955 7.779007 5.528047 3.577392 6.985931 3.236017 3.585244 5.825288 3.184280 3.850801 2.472233 4.898955 5.030813 3.592307 5.562321 5.790609 4.535834 1.334287 5.549816 6.792337 2.496637 0.000000 8.115565 8.048329 8.311548 4.013060 3.808242 5.420232 4.994228 2.051919 4.453890 4.130033 3.305002 1.093157 2.563292 4.336441 4.106686 6.071658 5.616173 5.429205 2.114405 2.648554 7.553988 2.816132 3.117704 0.000000 7.844362 7.354277 7.676325 4.935818 2.220006 5.927979 3.571988 2.131617 4.998846 2.750675 3.015345 1.094637 2.885771 4.376349 3.265141 5.586029 5.482162 4.634852 2.164431 3.711485 7.025980 3.502750 2.588317 1.757025 0.000000 7.880393 7.880287 7.461245 4.301915 3.240597 4.502107 5.196483 2.082533 4.046028 4.015012 3.052263 2.683894 1.097860 3.890345 3.944119 5.700830 5.130962 5.206554 4.157784 2.159264 7.145253 4.926941 5.034445 2.777993 2.639123 0.000000 6.683781 7.082183 6.386150 3.131698 3.984117 2.801256 5.579649 2.097243 2.568324 4.361194 2.505993 3.401325 1.090779 2.684916 3.698426 4.753955 3.879081 4.680647 4.590653 2.161213 6.127467 4.920689 5.662955 3.605591 3.771512 1.745275 0.000000 2.572239 3.993882 3.207033 3.469455 5.922182 2.678130 5.990126 4.563361 2.567015 5.289352 3.444963 5.803799 5.061443 2.132656 3.850380 2.164543 1.082970 3.390669 5.890386 5.877826 2.726575 5.480347 6.759795 6.422026 6.455492 5.875490 4.425562 0.000000 3.922194 2.473073 3.402557 5.906209 3.672553 6.009908 2.402988 4.621741 5.296875 2.562550 3.439945 5.071514 5.742802 3.829608 2.138962 2.149005 3.389290 1.081203 4.787882 7.077748 2.727154 5.256035 4.771109 6.135638 5.131003 5.975465 5.627347 4.298412 0.000000 7.776109 8.474273 8.115321 2.382079 5.600940 3.365151 6.957460 2.840542 2.890093 5.851695 3.749020 3.550599 2.183216 3.792290 5.137828 6.161319 5.093167 6.175706 4.472038 1.090578 7.548656 4.262165 5.766998 3.075944 4.339564 3.081168 2.550546 5.446235 7.177223 0.000000 8.867537 9.190960 9.009082 3.848494 5.107444 4.892596 6.683750 2.868472 4.294967 5.623075 4.170328 2.922349 2.186464 4.759314 5.350796 6.953966 6.136086 6.618070 4.095281 1.092088 8.431141 4.354405 5.211615 2.109703 3.429182 2.511885 3.081117 6.712470 7.486792 1.770290 0.000000 8.826279 9.363702 8.768506 3.936377 5.624820 4.184709 7.391116 3.456225 4.036099 6.208810 4.485341 4.113491 2.139537 4.728366 5.766078 7.017180 6.026784 6.904650 5.404746 1.093937 8.419367 5.606262 6.560531 3.612715 4.521058 2.471405 2.446263 6.433899 7.845217 1.771016 1.760368 0.000000 7.320738 7.558618 8.182906 3.361028 5.383926 5.412721 5.694246 3.242822 4.256877 5.100830 3.819332 2.776033 4.196902 4.321584 4.576061 5.825405 5.325539 5.489968 2.151418 4.050628 7.128930 1.095596 3.243424 2.589145 3.787213 4.897959 4.913754 5.936700 6.228177 3.700344 3.772958 5.121513 0.000000 5.590179 5.837034 6.506303 2.781695 4.773865 4.562423 4.733848 2.835133 3.342462 4.178097 2.731898 2.916735 4.081945 3.025420 3.311536 4.160565 3.773653 3.950520 2.163260 4.443628 5.402906 1.094002 3.194350 3.313788 3.894001 4.872436 4.497857 4.425477 4.725833 4.058947 4.550180 5.502930 1.752910 0.000000 6.821994 6.755917 7.823717 4.406828 5.475140 6.312484 5.087083 4.075246 5.093975 4.862303 4.188640 3.496626 5.363997 4.736590 4.423621 5.506114 5.392117 5.047495 2.155515 5.582820 6.621489 1.091923 2.629631 3.752488 4.307888 5.977370 5.987704 6.070737 5.556473 5.291643 5.365953 6.675636 1.778333 1.769685 0.000000 7.992673 7.070938 8.024024 6.222384 3.091336 7.481200 2.877137 3.865609 6.388080 2.925567 4.181164 2.699088 5.045544 5.499301 3.756281 5.937715 6.264998 4.758999 2.116878 5.824368 7.161581 3.493005 1.085174 3.390388 2.347860 4.945807 5.823876 7.293193 4.863068 6.222825 5.455689 6.748191 4.160476 4.124661 3.713002 0.000000 7.596245 6.818250 8.099944 6.074916 4.507259 7.641748 3.719387 4.502294 6.445648 3.931760 4.611882 3.475055 5.869723 5.647856 4.244901 5.921184 6.252311 4.945683 2.113477 6.453804 7.008415 2.739338 1.085473 4.036255 3.672755 6.081993 6.593937 7.173051 5.063443 6.554405 6.105993 7.497185 3.550196 3.458850 2.414526 1.849656 0.000000 C13H14F3N3O4 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1637,.9173,1.0629;-4.1777,-1.1924,.5233;-4.362,.3285,-1.0172;1.238,2.6324,1.1422;1.3006,-2.1604,-1.8907;.109,3.5586,-.4582;-.0311,-3.351,-.6689;1.9796,.2409,-.4203;.4497,2.5906,.2107;.4299,-2.2723,-1.0314;.6123,.146,-.3526;2.8687,-.8165,.084;2.5955,1.1858,-1.3814;-.1879,1.291,-.0897;-.1485,-1.0473,-.4738;-2.2329,.055,-.0035;-1.5588,1.2767,.046;-1.5241,-1.1055,-.2551;2.3972,-1.4513,1.3732;3.6922,2.0824,-.8146;-3.7249,.0223,.1458;2.1007,-.5154,2.5149;2.3168,-2.7786,1.4831;3.8199,-.3201,.293;3.0673,-1.5737,-.6812;2.9999,.5811,-2.2036;1.8021,1.7914,-1.8213;-2.087,2.1996,.251;-2.03,-2.0567,-.3465;3.3304,2.7031,.0059;4.5519,1.5096,-.4603;4.0471,2.7404,-1.6132;2.9379,.1725,2.6769;1.2252,.1075,2.3094;1.9155,-1.0671,3.4388;2.5273,-3.4346,.6447;2.0392,-3.2524,2.4194; 0.3465462 0.2087046 0.1595438 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= 611 611 611 611 611 MxSgAt= 37 MxSgA2= 37. 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= 590 RedAO= T EigKep= 2.22D-06 NBF= 590 NBsUse= 586 1.00D-06 EigRej= 6.18D-07 NBFU= 586 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= 611 611 611 611 611 MxSgAt= 37 MxSgA2= 37. 1 7.09806649e-01 2.49605233e-01 2.56480897e-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 9 9 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006908170 -0.008862317 0.011824630 0.004725059 0.014690432 0.001780753 0.009550333 -0.005485368 -0.013516388 -0.017941099 0.000016057 0.020173012 -0.022888300 -0.007446954 -0.018690785 0.009159957 -0.024350801 -0.012813051 0.007805722 0.027811392 0.003631163 -0.000688036 -0.000804547 -0.000007693 0.003538264 0.013236032 -0.003507911 0.007674673 -0.011437182 0.009072248 -0.000264916 -0.000848208 -0.000410343 -0.005929903 0.003519272 0.001164934 -0.001159848 -0.005608215 -0.003945934 0.004699889 0.003963896 -0.003869720 0.003864856 -0.001480563 0.004163087 -0.001640843 0.000636072 0.000002567 0.003201138 -0.004991288 0.002357426 0.003765123 0.004932637 -0.001116785 -0.001374149 0.001113464 0.001247624 -0.003170313 -0.002517445 0.001304871 -0.014356585 -0.000256433 0.000101379 0.001714363 -0.000971412 0.003880989 -0.000537999 0.004145488 -0.000489751 -0.000224830 -0.000928916 0.000303853 0.001632375 0.000580045 -0.002413638 -0.000080216 0.002316912 -0.001027019 0.001422603 -0.000389055 0.000659563 -0.000055248 -0.000012352 0.000105041 -0.000297857 0.000290381 0.000180023 0.002053134 -0.000381060 0.002012320 -0.000847151 0.001610125 0.000362322 -0.000431247 -0.001631029 -0.001877443 -0.001180649 -0.001665953 -0.000180633 0.000663571 -0.001306770 -0.001352633 0.000090968 0.001656847 0.001137173 0.000199341 0.000099672 -0.001673960 0.000399651 0.000757143 0.001428705 0.027811392 0.006857955 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1268.68745912478 -1268.68753806019 -0.000078935416 -1268.68753859736 -0.000000537163 -1268.68753872732 -0.000000129958 -1268.68753895446 -0.000000227148 -1268.68753897992 -0.000000025453 -1268.68753898054 -0.000000000621 -1268.68753898074 -0.000000000204 -1268.68753898064 0.000000000105 -1268.68753898083 -0.000000000195 -1268.68753898070 0.000000000133 -1268.68753898 11 1.264150852966e+03 -7.259404600110e+03 2.584115659382e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323857732 LenY= 11323481350 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) PT93152.700S 2023-02-21T19:12:26.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.106820 -0.123849 -0.061321 0.019338 0.025449 0.020578 -0.016741 0.579036 -0.228190 -0.330738 -0.291167 -0.343351 -0.065676 -0.145887 0.083127 -1.089975 -0.200471 -0.316257 0.351048 -0.459326 1.379363 -0.657594 -0.454789 0.193247 0.174349 0.172219 0.191190 0.201338 0.201797 0.163753 0.155828 0.162558 0.175563 0.173814 0.159852 0.157452 0.151251 -0.00000 -24.72962 -24.72785 -24.72391 -19.19045 -19.18985 -19.18091 -19.17829 -14.58149 -14.57402 -14.35607 -10.44786 -10.27874 -10.26276 -10.26174 -10.23140 -10.22932 -10.22869 -10.21325 -10.20960 -10.18894 -10.16171 -10.16072 -10.15953 -1.33293 -1.26750 -1.25688 -1.24737 -1.24138 -1.09308 -1.08140 -0.98237 -0.91770 -0.85884 -0.83809 -0.81425 -0.76868 -0.74634 -0.73517 -0.72857 -0.69298 -0.68642 -0.65614 -0.62467 -0.61973 -0.61171 -0.61106 -0.60260 -0.57933 -0.56874 -0.55948 -0.55261 -0.55134 -0.54694 -0.53498 -0.51391 -0.51072 -0.49147 -0.48901 -0.48246 -0.47637 -0.46999 -0.45337 -0.44864 -0.44741 -0.44292 -0.43152 -0.42685 -0.42471 -0.41393 -0.40747 -0.40002 -0.38863 -0.37627 -0.37001 -0.36161 -0.35145 -0.34669 -0.34490 -0.34366 -0.33848 -0.33727 -0.32656 -0.31059 -0.29933 -0.26241 -0.23840 -0.11529 -0.11171 -0.05567 -0.04327 -0.00503 0.00410 0.01920 0.02150 0.02511 0.02832 0.03760 0.04207 0.04437 0.04742 0.05303 0.05781 0.06168 0.06580 0.06749 0.07498 0.07752 0.08162 0.08434 0.08907 0.09321 0.09448 0.10143 0.10622 0.10923 0.11216 0.11500 0.11714 0.12072 0.12561 0.12867 0.13087 0.13591 0.14209 0.14824 0.15268 0.15440 0.15676 0.16143 0.16496 0.16683 0.16844 0.17196 0.17356 0.17816 0.18005 0.18260 0.18467 0.18822 0.19129 0.19709 0.19888 0.20270 0.20612 0.21070 0.21398 0.21628 0.22001 0.22195 0.22255 0.22873 0.23052 0.23345 0.23508 0.23557 0.23844 0.24178 0.24797 0.25105 0.25269 0.25846 0.26252 0.26732 0.27122 0.27303 0.28156 0.28473 0.28577 0.28704 0.29197 0.29574 0.30425 0.30658 0.31066 0.31199 0.31616 0.32367 0.32608 0.32768 0.33313 0.33787 0.33969 0.34205 0.34445 0.34891 0.35415 0.35688 0.35739 0.35969 0.36746 0.36845 0.37210 0.38049 0.38163 0.38496 0.39291 0.39665 0.39939 0.40171 0.40782 0.41213 0.41614 0.42550 0.42810 0.43912 0.44255 0.44663 0.45113 0.45743 0.46005 0.46608 0.46824 0.47242 0.48354 0.49175 0.49409 0.50031 0.51470 0.51955 0.52286 0.53755 0.54595 0.54704 0.57269 0.57678 0.58420 0.58830 0.60618 0.60836 0.60986 0.61422 0.62343 0.62924 0.63837 0.64044 0.65105 0.65347 0.67003 0.67053 0.67652 0.67889 0.68600 0.69042 0.69437 0.69988 0.70049 0.70880 0.71574 0.72014 0.72830 0.72987 0.73563 0.74542 0.74809 0.75902 0.76611 0.77202 0.78125 0.78599 0.79054 0.79662 0.80526 0.81164 0.82610 0.84528 0.85988 0.87084 0.87366 0.88614 0.89957 0.90023 0.91223 0.92228 0.92624 0.93454 0.93763 0.94934 0.95663 0.95984 0.97813 0.98826 0.99301 1.01084 1.01559 1.03478 1.03705 1.04358 1.05946 1.06543 1.08822 1.09155 1.09893 1.10601 1.11905 1.13270 1.15092 1.15449 1.15583 1.16057 1.17703 1.18241 1.19670 1.20650 1.21638 1.21922 1.23296 1.23815 1.24973 1.25634 1.26720 1.28896 1.29875 1.32000 1.34282 1.35464 1.36106 1.37517 1.38264 1.39877 1.40970 1.41611 1.42479 1.42780 1.43311 1.43460 1.44374 1.45441 1.46460 1.46978 1.47953 1.49217 1.49438 1.50087 1.50774 1.50884 1.51538 1.52334 1.54158 1.54819 1.54958 1.56236 1.57488 1.57878 1.58091 1.59691 1.59867 1.61131 1.62176 1.62537 1.63084 1.63143 1.64342 1.64947 1.66642 1.67329 1.67968 1.68722 1.69436 1.71186 1.72031 1.73075 1.74122 1.74412 1.75071 1.76058 1.76412 1.77046 1.77940 1.79381 1.80127 1.81289 1.82053 1.82851 1.83250 1.84179 1.84999 1.86622 1.88051 1.88271 1.90313 1.90677 1.90947 1.92964 1.93268 1.95341 1.97001 1.98181 1.99864 2.01951 2.02636 2.03375 2.04924 2.05668 2.07006 2.07801 2.10719 2.11522 2.12676 2.13673 2.14708 2.15162 2.17498 2.18145 2.19158 2.20058 2.22045 2.22616 2.24408 2.26975 2.29027 2.29471 2.30547 2.33304 2.33755 2.35620 2.35994 2.36914 2.40443 2.41431 2.44095 2.44907 2.46974 2.47141 2.48590 2.49781 2.50770 2.52597 2.54460 2.55704 2.56849 2.58317 2.59011 2.61057 2.61476 2.61940 2.62975 2.63892 2.65467 2.67014 2.68836 2.70264 2.71256 2.72872 2.73737 2.74645 2.75602 2.76265 2.77485 2.79279 2.79320 2.80625 2.81425 2.82208 2.82568 2.83195 2.84762 2.86001 2.86458 2.87434 2.88278 2.89079 2.89665 2.91091 2.92371 2.93306 2.93944 2.94461 2.95654 2.97910 2.98672 3.00194 3.01106 3.03392 3.03972 3.06801 3.07598 3.13204 3.14970 3.17149 3.19216 3.21846 3.24722 3.28337 3.31279 3.32092 3.32878 3.34207 3.36184 3.37754 3.40159 3.43765 3.44986 3.54124 3.54802 3.56449 3.56922 3.59339 3.62867 3.67978 3.70416 3.70652 3.72387 3.73759 3.74431 3.75421 3.75944 3.76230 3.76970 3.77423 3.77652 3.79907 3.81766 3.82100 3.82839 3.83619 3.85931 3.88229 3.90149 3.91172 3.91899 3.94964 3.95812 3.97659 4.08665 4.10856 4.11766 4.14292 4.15947 4.19314 4.25199 4.27646 4.34770 4.51267 4.52923 4.64915 4.71338 4.72996 4.80836 4.85331 4.90153 4.92487 5.04932 5.05703 5.06887 5.07986 5.09021 5.10251 5.11843 5.19464 5.21010 5.68555 5.72370 6.23757 6.24494 6.31897 6.34731 6.36289 6.37649 6.38622 6.40415 6.46385 6.71711 6.73746 23.48598 23.60335 23.76004 23.86912 23.87643 23.92030 23.93894 23.97363 23.98791 24.01954 24.06037 24.13726 24.26807 35.38076 35.41618 35.62715 49.88079 49.88775 49.96628 49.97871 66.74483 66.75536 66.80923 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 F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.112176 -0.127857 -0.075127 0.004572 0.019218 0.020981 -0.011848 0.552254 -0.206506 -0.355028 -0.213137 -0.410313 -0.101453 -0.145038 0.051622 -0.949359 -0.204633 -0.373338 0.400132 -0.449831 1.330807 -0.613226 -0.500523 0.190488 0.185719 0.177491 0.198091 0.205399 0.206194 0.169060 0.156384 0.164921 0.174329 0.167515 0.160705 0.160941 0.152571 -0.00000 1.06922131e+00 4.19232325e-01 1.77626693e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7177 1.0656 0.4515 2.9538 -133.6540 -157.2957 -135.7690 1.0587 -1.6692 -7.5734 8.5856 -15.0562 6.4706 1.0587 -1.6692 -7.5734 32.8094 -2.5837 6.1483 -38.6619 12.3430 -14.0253 -16.2714 5.8102 13.7554 -20.3675 -4886.3487 -3127.0129 -1027.5275 63.3226 -68.1433 -25.6877 -32.0727 -16.0074 -19.8842 -1234.4668 -979.7766 -650.6742 -0.8113 -16.8259 28.4615 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1268.687539 3.81E-9 6.962E-6 6.2904399,-9.3060731,3.0156332,2.031313,0.6178275,7.504498 C01 [X(C13H14F3N3O4)] -1.0384098 -0.4473458 0.2685666 0.000001715 0.000011978 0.000001742 -0.000000839 0.000020953 0.000005235 -0.000001531 0.000015925 0.000001414 0.000011077 0.000001836 -0.000008190 0.000014847 0.000000750 0.000008756 0.000003503 0.000009747 0.000002383 -0.000003889 -0.000008235 0.000000199 0.000004923 0.000005845 0.000007213 -0.000000437 -0.000010136 0.000004749 -0.000023566 0.000007226 -0.000004515 0.000010891 0.000004303 -0.000009418 -0.000020725 0.000000202 -0.000008860 0.000008519 -0.000014667 -0.000005007 0.000007893 0.000004546 0.000002424 0.000000184 -0.000002341 0.000004202 0.000005176 -0.000001128 0.000008627 0.000002452 0.000008004 0.000001325 -0.000010633 0.000002507 -0.000009659 -0.000000954 -0.000003937 0.000001505 0.000009580 -0.000007379 -0.000000876 -0.000007592 -0.000001379 -0.000007596 0.000004764 0.000000823 0.000003966 -0.000005274 -0.000004625 -0.000000287 0.000004707 -0.000013255 0.000000670 0.000001342 -0.000003805 0.000002490 -0.000001063 -0.000004618 0.000002768 0.000000434 0.000003815 0.000002898 0.000004360 0.000006667 0.000001874 -0.000004748 0.000009817 0.000001204 0.000004718 -0.000007252 -0.000001970 0.000002240 -0.000005615 -0.000004354 0.000008067 -0.000007767 -0.000000176 -0.000000907 -0.000006728 -0.000000126 -0.000005476 -0.000001688 -0.000002741 -0.000007455 -0.000002582 -0.000001885 -0.000008790 -0.000004177 0.000000641 -0.000007515 -0.000003627 -0.000000624 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1144,-.5637,1.0397;3.9941,1.4546,.2309;4.2197,-.244,-1.1049;-1.1777,-2.5325,1.5336;-1.5967,1.8102,-2.0911;-.0446,-3.6009,.0276;-.2997,3.2188,-1.0824;-2.0971,-.409,-.2983;-.42,-2.5725,.577;-.7095,2.0793,-1.2852;-.7359,-.235,-.2924;-3.0296,.6578,.0959;-2.6861,-1.5029,-1.1061;.1346,-1.2922,.0881;-.0474,.97,-.5944;2.1084,.0491,-.0598;1.5059,-1.1888,.1718;1.3285,1.128,-.4344;-2.5579,1.4802,1.2743;-3.714,-2.373,-.3891;3.5998,.1788,.0306;-2.1767,.7193,2.5164;-2.5492,2.8128,1.2082;-3.945,.1443,.4014;-3.2923,1.2964,-.7534;-3.1473,-1.0333,-1.9848;-1.8727,-2.1189,-1.4918;2.0908,-2.0481,.4757;1.7772,2.084,-.6664;-3.2944,-2.8608,.4915;-4.594,-1.8041,-.0816;-4.0539,-3.1479,-1.0824;-2.9688,.016,2.7961;-1.2737,.1212,2.3623;-1.9964,1.3965,3.3537;-2.8202,3.341,.2998;-2.2721,3.4194,2.0646; Gaussian 16 GINC-GARGANTA APULGAR Optimization ethalfluralin CONF19 octanol EM64L-G16RevC.01 105 C1[X(C13H14F3N3O4)] 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1144,-.5637,1.0397;3.9941,1.4546,.2309;4.2197,-.244,-1.1049;-1.1777,-2.5325,1.5336;-1.5967,1.8102,-2.0911;-.0446,-3.6009,.0276;-.2997,3.2188,-1.0824;-2.0971,-.409,-.2983;-.42,-2.5725,.577;-.7095,2.0793,-1.2852;-.7359,-.235,-.2924;-3.0296,.6578,.0959;-2.6861,-1.5029,-1.1061;.1346,-1.2922,.0881;-.0474,.97,-.5944;2.1084,.0491,-.0598;1.5059,-1.1888,.1718;1.3285,1.128,-.4344;-2.5579,1.4802,1.2743;-3.714,-2.373,-.3891;3.5998,.1788,.0306;-2.1767,.7193,2.5164;-2.5492,2.8128,1.2082;-3.945,.1443,.4014;-3.2923,1.2964,-.7534;-3.1473,-1.0333,-1.9848;-1.8727,-2.1189,-1.4918;2.0908,-2.0481,.4757;1.7772,2.084,-.6664;-3.2944,-2.8608,.4915;-4.594,-1.8041,-.0816;-4.0539,-3.1479,-1.0824;-2.9688,.016,2.7961;-1.2737,.1212,2.3623;-1.9964,1.3965,3.3537;-2.8202,3.341,.2998;-2.2721,3.4194,2.0646; Optimization ethalfluralin CONF19 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 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/3_herbicides/ethalfluralin/gaussian/octanol/CONF19/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 4 5 6 7 8 8 8 9 10 11 11 12 12 12 13 13 13 14 15 16 16 16 17 18 19 19 20 20 20 22 22 22 23 23 21 21 21 9 10 9 10 11 12 13 14 15 14 15 19 24 25 20 26 27 17 18 17 18 21 28 29 22 23 30 31 32 33 34 35 36 37 1.3544 1.3503 1.361 1.221 1.2284 1.2249 1.2278 1.3722 1.4707 1.4819 1.4785 1.465 1.4214 1.4203 1.5124 1.0932 1.0946 1.5257 1.0979 1.0908 1.3777 1.3942 1.3961 1.3829 1.4998 1.083 1.0812 1.5057 1.3343 1.0906 1.0921 1.0939 1.0956 1.094 1.0919 1.0852 1.0855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 12 4 4 6 5 5 7 8 8 14 8 8 8 19 19 24 8 8 8 20 20 26 9 9 11 10 10 11 17 17 18 14 14 16 15 15 16 12 12 22 13 13 13 30 30 31 1 1 1 2 2 3 19 19 19 33 33 34 19 19 36 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 12 13 13 6 14 14 7 15 15 14 15 15 19 24 25 24 25 25 20 26 27 26 27 27 11 17 17 11 18 18 18 21 21 16 28 28 16 29 29 22 23 23 30 31 32 31 32 32 2 3 16 3 16 16 33 34 35 34 35 35 36 37 37 122.3956 119.3555 115.4393 124.6902 117.6132 117.6286 123.5517 118.0328 118.2924 120.9541 125.984 113.0172 113.9259 105.3736 111.5494 107.3904 111.2321 106.855 115.6304 106.7112 108.2538 109.6997 110.2713 105.7694 120.1902 114.726 124.7531 121.5689 114.4797 123.3819 119.5583 119.7256 120.6401 119.0798 119.6774 121.1282 119.947 119.0197 120.924 116.5438 120.4301 122.9557 112.0481 112.2182 108.3892 108.4007 108.3313 107.2751 107.248 106.1544 112.044 106.5143 112.3985 112.0736 110.6066 111.6558 111.1581 106.3677 108.7692 108.1101 121.7361 121.3773 116.8865 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 12 12 13 13 11 11 11 13 13 13 11 11 11 12 12 12 4 4 6 6 5 5 7 7 8 8 15 15 8 8 14 14 8 8 24 24 25 25 8 8 8 26 26 26 27 27 27 9 9 11 11 10 10 11 11 18 18 21 21 17 17 21 21 17 17 17 18 18 18 12 12 12 23 23 23 12 12 22 22 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 14 15 14 15 19 24 25 19 24 25 20 26 27 20 26 27 11 17 11 17 11 18 11 18 9 17 9 17 10 18 10 18 22 23 22 23 22 23 30 31 32 30 31 32 30 31 32 16 28 16 28 16 29 16 29 14 28 14 28 15 29 15 29 1 2 3 1 2 3 33 34 35 33 34 35 36 37 36 37 143.2924 -34.1009 -56.5626 126.0441 -39.0977 -156.5559 87.8565 160.0385 42.5802 -73.0073 132.0639 -105.6325 7.8087 -66.4524 55.8512 169.2924 -56.0398 117.6669 126.8171 -59.4763 -31.3162 140.3067 152.5728 -35.8042 -4.3355 -177.3749 173.3729 0.3335 -16.2289 172.9076 166.1998 -4.6637 -53.4336 129.53 62.8546 -114.1818 179.4475 2.4111 -59.4078 62.8217 -178.8949 179.8927 -57.8778 60.4055 63.7913 -173.9792 -55.6959 -169.8144 6.3366 3.5634 179.7144 -166.3972 9.8385 5.0541 -178.7102 -3.2887 -179.382 179.8612 3.7679 -0.8043 -176.9671 176.0163 -0.1465 -38.2847 -159.1406 80.9322 144.9 24.044 -95.8832 -50.471 67.7727 -171.4101 126.4835 -115.2727 5.5445 -3.6625 176.1944 179.4974 -0.6458 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00084 0.00116 0.00183 0.00292 0.00335 0.00648 0.00731 0.00836 0.01101 0.01334 0.01654 0.01761 0.01766 0.01930 0.01977 0.02150 0.02668 0.02925 0.03100 0.03447 0.03953 0.04015 0.04281 0.04471 0.04579 0.05086 0.05375 0.05531 0.05749 0.07316 0.08412 0.09020 0.10405 0.11237 0.11342 0.11554 0.12004 0.12104 0.12245 0.12248 0.12298 0.12499 0.12706 0.13418 0.14039 0.14600 0.14966 0.16015 0.17325 0.17444 0.18279 0.18726 0.19337 0.19753 0.20813 0.21434 0.21863 0.21987 0.22983 0.23171 0.23445 0.23689 0.24265 0.25059 0.25768 0.26843 0.27430 0.28670 0.30280 0.30653 0.31724 0.31828 0.32488 0.32643 0.32992 0.33295 0.33442 0.33622 0.33660 0.33823 0.33872 0.34282 0.34555 0.35090 0.35490 0.35571 0.35857 0.36324 0.36595 0.37463 0.39458 0.40885 0.41615 0.44066 0.46147 0.47764 0.50207 0.51155 0.53825 0.55229 0.58696 0.61719 0.74688 0.77583 0.85749 Angle between quadratic step and forces= 79.17 degrees. 1 2 0.00065713 0.00000051 0.00000048 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.55949 2.55161 2.57184 2.30733 2.32128 2.31476 2.32028 2.59317 2.77921 2.80038 2.79394 2.76840 2.68607 2.68398 2.85807 2.06577 2.06856 2.88321 2.07465 2.06127 2.60343 2.63458 2.63831 2.61332 2.83419 2.04652 2.04318 2.84534 2.52144 2.06089 2.06375 2.06724 2.07038 2.06736 2.06344 2.05068 2.05125 2.13621 2.08315 2.01480 2.17625 2.05274 2.05301 2.15638 2.06006 2.06459 2.11105 2.19884 1.97252 1.98838 1.83912 1.94690 1.87432 1.94137 1.86497 2.01813 1.86246 1.88938 1.91462 1.92460 1.84602 2.09772 2.00235 2.17735 2.12178 1.99805 2.15342 2.08669 2.08961 2.10557 2.07833 2.08876 2.11409 2.09347 2.07729 2.11052 2.03407 2.10190 2.14598 1.95561 1.95858 1.89175 1.89195 1.89074 1.87230 1.87183 1.85274 1.95554 1.85902 1.96172 1.95605 1.93045 1.94876 1.94007 1.85647 1.89838 1.88688 2.12470 2.11843 2.04005 2.50092 -0.59517 -0.98720 2.19988 -0.68238 -2.73242 1.53339 2.79320 0.74317 -1.27422 2.30495 -1.84363 0.13629 -1.15981 0.97479 2.95471 -0.97808 2.05367 2.21338 -1.03806 -0.54657 2.44881 2.66290 -0.62490 -0.07567 -3.09578 3.02593 0.00582 -0.28325 3.01781 2.90073 -0.08140 -0.93259 2.26073 1.09702 -1.99285 3.13195 0.04208 -1.03686 1.09645 -3.12231 3.13972 -1.01016 1.05427 1.11337 -3.03651 -0.97208 -2.96382 0.11059 0.06219 3.13661 -2.90418 0.17171 0.08821 -3.11908 -0.05740 -3.13081 3.13917 0.06576 -0.01404 -3.08866 3.07206 -0.00256 -0.66819 -2.77753 1.41253 2.52898 0.41965 -1.67348 -0.88089 1.18286 -2.99167 2.20755 -2.01189 0.09677 -0.06392 3.07517 3.13282 -0.01127 0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00008 -0.00001 -0.00002 -0.00004 -0.00002 -0.00002 0.00003 0.00002 0.00003 0.00003 0.00002 -0.00003 -0.00004 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00003 0.00001 -0.00004 -0.00002 0.00004 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00008 -0.00007 -0.00002 0.00002 -0.00004 0.00002 0.00004 -0.00001 -0.00003 -0.00006 0.00006 0.00000 -0.00004 -0.00006 0.00001 0.00004 -0.00002 0.00009 0.00003 -0.00001 -0.00003 -0.00006 0.00002 0.00004 -0.00009 0.00006 0.00004 0.00002 -0.00000 -0.00001 -0.00000 0.00015 -0.00016 -0.00004 0.00000 0.00004 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00006 -0.00004 -0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00005 0.00006 -0.00006 -0.00005 0.00002 -0.00001 -0.00001 -0.00000 -0.00003 -0.00001 0.00006 0.00001 -0.00000 -0.00000 -0.00010 -0.00009 -0.00011 -0.00010 0.00003 0.00004 -0.00003 0.00005 0.00006 -0.00001 -0.00028 -0.00034 -0.00032 -0.00027 -0.00033 -0.00031 -0.00048 -0.00044 -0.00053 -0.00049 -0.00022 -0.00019 -0.00017 -0.00014 -0.00011 -0.00015 -0.00012 -0.00016 0.00024 0.00020 0.00025 0.00021 -0.00010 -0.00015 -0.00018 -0.00023 -0.00006 -0.00011 0.00015 0.00019 0.00015 0.00018 0.00022 0.00019 0.00016 0.00020 0.00016 0.00001 0.00002 0.00004 0.00005 -0.00019 -0.00011 -0.00016 -0.00008 0.00003 0.00003 0.00018 0.00018 0.00003 -0.00006 -0.00011 -0.00020 0.00182 0.00184 0.00193 0.00197 0.00198 0.00208 -0.00009 -0.00014 -0.00007 -0.00003 -0.00009 -0.00002 0.00009 0.00008 0.00004 0.00003 -0.00005 0.00008 -0.00001 -0.00002 -0.00004 -0.00002 -0.00002 0.00003 0.00002 0.00003 0.00003 0.00002 -0.00003 -0.00004 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00003 0.00001 -0.00004 -0.00002 0.00004 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00008 -0.00007 -0.00002 0.00002 -0.00004 0.00002 0.00004 -0.00001 -0.00003 -0.00006 0.00006 0.00000 -0.00004 -0.00006 0.00001 0.00004 -0.00002 0.00009 0.00003 -0.00001 -0.00003 -0.00006 0.00002 0.00004 -0.00009 0.00006 0.00004 0.00002 -0.00000 -0.00001 -0.00000 0.00015 -0.00016 -0.00004 0.00000 0.00004 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00006 -0.00004 -0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00005 0.00006 -0.00006 -0.00005 0.00002 -0.00001 -0.00001 -0.00000 -0.00003 -0.00001 0.00006 0.00001 -0.00000 -0.00000 -0.00010 -0.00009 -0.00011 -0.00010 0.00003 0.00004 -0.00003 0.00005 0.00006 -0.00001 -0.00028 -0.00034 -0.00032 -0.00027 -0.00033 -0.00031 -0.00048 -0.00044 -0.00053 -0.00049 -0.00022 -0.00019 -0.00017 -0.00014 -0.00011 -0.00015 -0.00012 -0.00016 0.00024 0.00020 0.00025 0.00021 -0.00010 -0.00015 -0.00018 -0.00023 -0.00006 -0.00011 0.00015 0.00019 0.00015 0.00018 0.00022 0.00019 0.00016 0.00020 0.00016 0.00001 0.00002 0.00004 0.00005 -0.00019 -0.00011 -0.00016 -0.00008 0.00003 0.00003 0.00018 0.00018 0.00003 -0.00006 -0.00011 -0.00020 0.00182 0.00184 0.00193 0.00197 0.00198 0.00208 -0.00009 -0.00014 -0.00007 -0.00003 -0.00009 -0.00002 0.00009 0.00008 0.00004 0.00003 2.55944 2.55169 2.57183 2.30731 2.32124 2.31474 2.32026 2.59320 2.77923 2.80041 2.79396 2.76842 2.68605 2.68394 2.85808 2.06577 2.06856 2.88321 2.07465 2.06125 2.60344 2.63454 2.63829 2.61336 2.83418 2.04651 2.04319 2.84534 2.52144 2.06089 2.06376 2.06724 2.07038 2.06735 2.06343 2.05068 2.05125 2.13629 2.08308 2.01478 2.17627 2.05270 2.05303 2.15642 2.06005 2.06456 2.11099 2.19889 1.97253 1.98834 1.83906 1.94691 1.87435 1.94134 1.86506 2.01817 1.86245 1.88936 1.91456 1.92462 1.84606 2.09762 2.00240 2.17739 2.12180 1.99804 2.15341 2.08668 2.08976 2.10541 2.07829 2.08876 2.11413 2.09349 2.07726 2.11053 2.03408 2.10190 2.14597 1.95567 1.95854 1.89174 1.89197 1.89071 1.87230 1.87182 1.85279 1.95560 1.85897 1.96167 1.95607 1.93044 1.94875 1.94007 1.85644 1.89837 1.88694 2.12470 2.11843 2.04005 2.50083 -0.59526 -0.98731 2.19979 -0.68236 -2.73237 1.53335 2.79325 0.74323 -1.27423 2.30467 -1.84398 0.13597 -1.16009 0.97445 2.95440 -0.97856 2.05323 2.21285 -1.03855 -0.54679 2.44862 2.66273 -0.62504 -0.07578 -3.09592 3.02581 0.00567 -0.28301 3.01801 2.90098 -0.08118 -0.93270 2.26057 1.09684 -1.99307 3.13189 0.04197 -1.03671 1.09664 -3.12215 3.13990 -1.00993 1.05446 1.11353 -3.03631 -0.97192 -2.96381 0.11062 0.06223 3.13666 -2.90437 0.17161 0.08805 -3.11916 -0.05737 -3.13078 3.13935 0.06594 -0.01401 -3.08872 3.07195 -0.00276 -0.66637 -2.77569 1.41447 2.53095 0.42163 -1.67140 -0.88097 1.18272 -2.99174 2.20752 -2.01197 0.09675 -0.06383 3.07525 3.13286 -0.01125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.003807 0.000657 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.583421e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 613 A 590 A 590 940 613 86 86 2142.4899558415 37 37 37 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 -0.0481303693 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.177650 0.000000 2.170806 2.172580 0.000000 5.668028 6.658966 6.428927 0.000000 6.932101 6.064258 6.246827 5.672170 0.000000 5.248518 6.473906 5.544052 2.166486 6.014859 0.000000 6.188284 4.824326 5.693534 6.378980 2.164174 6.914168 0.000000 6.355884 6.391885 6.370240 2.951394 2.896437 3.808869 4.123830 0.000000 4.981012 5.985167 5.456928 1.220987 5.264227 1.224921 6.025558 2.873997 0.000000 5.971664 4.981274 5.452272 5.425245 1.228368 5.867729 1.227838 3.015071 5.019054 0.000000 5.040688 5.049958 5.021834 2.967850 2.856405 3.451110 3.569690 1.372249 2.513949 2.518334 0.000000 7.308852 7.070054 7.403196 3.959069 2.857357 5.201085 3.924191 1.470693 4.180453 3.051365 2.491688 0.000000 7.192611 7.426960 7.019633 3.209951 3.624040 3.558735 5.290497 1.481897 3.018670 4.095191 2.464320 2.496259 0.000000 4.156336 4.739325 4.382911 2.313043 4.167887 2.316472 4.680554 2.431046 1.478487 3.737010 1.421409 3.716807 3.070329 0.000000 4.726826 4.153269 4.465676 4.251296 2.312251 4.613063 2.314917 2.488101 3.749742 1.464973 1.420304 3.076948 3.652375 2.369900 0.000000 2.368258 2.369780 2.373963 4.472385 4.577672 4.238659 4.109894 4.237091 3.697499 3.682879 2.867934 5.176234 5.146903 2.390992 2.404378 0.000000 2.819338 3.630788 3.144443 3.295702 4.872425 2.871096 4.925424 3.716243 2.405802 4.208437 2.480112 4.897532 4.393648 1.377676 2.767659 1.396132 0.000000 3.577138 2.766703 3.269676 4.853196 3.430308 4.945912 2.728076 3.757108 4.215965 2.404672 2.477890 4.415369 4.846657 2.748791 1.394158 1.382912 2.401358 0.000000 6.982267 6.634629 7.387076 4.251321 3.515508 5.804196 3.698094 2.500904 4.634789 3.213473 2.952236 1.512423 3.818579 4.042643 3.170962 5.059830 4.985295 4.260027 0.000000 8.160797 8.628429 8.245525 3.186678 4.987928 3.891715 6.588319 2.545564 3.438505 5.445414 3.667320 3.144726 1.525728 4.025844 4.966068 6.314670 5.381770 6.138899 4.353221 0.000000 1.354424 1.350251 1.360960 5.695182 5.845223 5.250596 5.068173 5.736610 4.901799 4.890132 4.367429 6.647001 6.605533 3.764957 3.783984 1.499790 2.505008 2.505174 6.415428 7.757549 0.000000 6.588220 6.621433 7.413181 3.540861 4.770288 5.422557 4.766726 3.033487 4.205122 4.295851 3.297809 2.567068 4.280196 3.909610 3.778078 5.044588 4.764376 4.600077 1.505689 4.512997 6.311851 0.000000 7.472202 6.753955 7.779007 5.528047 3.577392 6.985931 3.236017 3.585244 5.825288 3.184280 3.850801 2.472233 4.898955 5.030813 3.592307 5.562321 5.790609 4.535834 1.334287 5.549816 6.792337 2.496637 0.000000 8.115565 8.048329 8.311548 4.013060 3.808242 5.420232 4.994228 2.051919 4.453890 4.130033 3.305002 1.093157 2.563292 4.336441 4.106686 6.071658 5.616173 5.429205 2.114405 2.648554 7.553988 2.816132 3.117704 0.000000 7.844362 7.354277 7.676325 4.935818 2.220006 5.927979 3.571988 2.131617 4.998846 2.750675 3.015345 1.094637 2.885771 4.376349 3.265141 5.586029 5.482162 4.634852 2.164431 3.711485 7.025980 3.502750 2.588317 1.757025 0.000000 7.880393 7.880287 7.461245 4.301915 3.240597 4.502107 5.196483 2.082533 4.046028 4.015012 3.052263 2.683894 1.097860 3.890345 3.944119 5.700830 5.130962 5.206554 4.157784 2.159264 7.145253 4.926941 5.034445 2.777993 2.639123 0.000000 6.683781 7.082183 6.386150 3.131698 3.984117 2.801256 5.579649 2.097243 2.568324 4.361194 2.505993 3.401325 1.090779 2.684916 3.698426 4.753955 3.879081 4.680647 4.590653 2.161213 6.127467 4.920689 5.662955 3.605591 3.771512 1.745275 0.000000 2.572239 3.993882 3.207033 3.469455 5.922182 2.678130 5.990126 4.563361 2.567015 5.289352 3.444963 5.803799 5.061443 2.132656 3.850380 2.164543 1.082970 3.390669 5.890386 5.877826 2.726575 5.480347 6.759795 6.422026 6.455492 5.875490 4.425562 0.000000 3.922194 2.473073 3.402557 5.906209 3.672553 6.009908 2.402988 4.621741 5.296875 2.562550 3.439945 5.071514 5.742802 3.829608 2.138962 2.149005 3.389290 1.081203 4.787882 7.077748 2.727154 5.256035 4.771109 6.135638 5.131003 5.975465 5.627347 4.298412 0.000000 7.776109 8.474273 8.115321 2.382079 5.600940 3.365151 6.957460 2.840542 2.890093 5.851695 3.749020 3.550599 2.183216 3.792290 5.137828 6.161319 5.093167 6.175706 4.472038 1.090578 7.548656 4.262165 5.766998 3.075944 4.339564 3.081168 2.550546 5.446235 7.177223 0.000000 8.867537 9.190960 9.009082 3.848494 5.107444 4.892596 6.683750 2.868472 4.294967 5.623075 4.170328 2.922349 2.186464 4.759314 5.350796 6.953966 6.136086 6.618070 4.095281 1.092088 8.431141 4.354405 5.211615 2.109703 3.429182 2.511885 3.081117 6.712470 7.486792 1.770290 0.000000 8.826279 9.363702 8.768506 3.936377 5.624820 4.184709 7.391116 3.456225 4.036099 6.208810 4.485341 4.113491 2.139537 4.728366 5.766078 7.017180 6.026784 6.904650 5.404746 1.093937 8.419367 5.606262 6.560531 3.612715 4.521058 2.471405 2.446263 6.433899 7.845217 1.771016 1.760368 0.000000 7.320738 7.558618 8.182906 3.361028 5.383926 5.412721 5.694246 3.242822 4.256877 5.100830 3.819332 2.776033 4.196902 4.321584 4.576061 5.825405 5.325539 5.489968 2.151418 4.050628 7.128930 1.095596 3.243424 2.589145 3.787213 4.897959 4.913754 5.936700 6.228177 3.700344 3.772958 5.121513 0.000000 5.590179 5.837034 6.506303 2.781695 4.773865 4.562423 4.733848 2.835133 3.342462 4.178097 2.731898 2.916735 4.081945 3.025420 3.311536 4.160565 3.773653 3.950520 2.163260 4.443628 5.402906 1.094002 3.194350 3.313788 3.894001 4.872436 4.497857 4.425477 4.725833 4.058947 4.550180 5.502930 1.752910 0.000000 6.821994 6.755917 7.823717 4.406828 5.475140 6.312484 5.087083 4.075246 5.093975 4.862303 4.188640 3.496626 5.363997 4.736590 4.423621 5.506114 5.392117 5.047495 2.155515 5.582820 6.621489 1.091923 2.629631 3.752488 4.307888 5.977370 5.987704 6.070737 5.556473 5.291643 5.365953 6.675636 1.778333 1.769685 0.000000 7.992673 7.070938 8.024024 6.222384 3.091336 7.481200 2.877137 3.865609 6.388080 2.925567 4.181164 2.699088 5.045544 5.499301 3.756281 5.937715 6.264998 4.758999 2.116878 5.824368 7.161581 3.493005 1.085174 3.390388 2.347860 4.945807 5.823876 7.293193 4.863068 6.222825 5.455689 6.748191 4.160476 4.124661 3.713002 0.000000 7.596245 6.818250 8.099944 6.074916 4.507259 7.641748 3.719387 4.502294 6.445648 3.931760 4.611882 3.475055 5.869723 5.647856 4.244901 5.921184 6.252311 4.945683 2.113477 6.453804 7.008415 2.739338 1.085473 4.036255 3.672755 6.081993 6.593937 7.173051 5.063443 6.554405 6.105993 7.497185 3.550196 3.458850 2.414526 1.849656 0.000000 C13H14F3N3O4 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1637,.9173,1.0629;-4.1777,-1.1924,.5233;-4.362,.3285,-1.0172;1.238,2.6324,1.1422;1.3006,-2.1604,-1.8907;.109,3.5586,-.4582;-.0311,-3.351,-.6689;1.9796,.2409,-.4203;.4497,2.5906,.2107;.4299,-2.2723,-1.0314;.6123,.146,-.3526;2.8687,-.8165,.084;2.5955,1.1858,-1.3814;-.1879,1.291,-.0897;-.1485,-1.0473,-.4738;-2.2329,.055,-.0035;-1.5588,1.2767,.046;-1.5241,-1.1055,-.2551;2.3972,-1.4513,1.3732;3.6922,2.0824,-.8146;-3.7249,.0223,.1458;2.1007,-.5154,2.5149;2.3168,-2.7786,1.4831;3.8199,-.3201,.293;3.0673,-1.5737,-.6812;2.9999,.5811,-2.2036;1.8021,1.7914,-1.8213;-2.087,2.1996,.251;-2.03,-2.0567,-.3465;3.3304,2.7031,.0059;4.5519,1.5096,-.4603;4.0471,2.7404,-1.6132;2.9379,.1725,2.6769;1.2252,.1075,2.3094;1.9155,-1.0671,3.4388;2.5273,-3.4346,.6447;2.0392,-3.2524,2.4194; 0.3465462 0.2087046 0.1595438 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= 590 RedAO= T EigKep= 2.22D-06 NBF= 590 NBsUse= 586 1.00D-06 EigRej= 6.18D-07 NBFU= 586 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= 611 611 611 611 611 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1268.68753898094 -1268.68753898 1 1.264150853561e+03 -7.259404594688e+03 2.584115653363e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323857732 LenY= 11323481350 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11475 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.30D-14 1.00D-09 XBig12= 2.96D+02 8.66D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.30D-14 1.00D-09 XBig12= 1.07D+02 1.99D+00. 111 vectors produced by pass 2 Test12= 4.30D-14 1.00D-09 XBig12= 8.05D-01 1.13D-01. 111 vectors produced by pass 3 Test12= 4.30D-14 1.00D-09 XBig12= 5.05D-03 7.93D-03. 111 vectors produced by pass 4 Test12= 4.30D-14 1.00D-09 XBig12= 1.46D-05 2.68D-04. 102 vectors produced by pass 5 Test12= 4.30D-14 1.00D-09 XBig12= 2.27D-08 9.67D-06. 53 vectors produced by pass 6 Test12= 4.30D-14 1.00D-09 XBig12= 3.92D-11 5.82D-07. 3 vectors produced by pass 7 Test12= 4.30D-14 1.00D-09 XBig12= 6.06D-14 2.50D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 713 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.756 5.304 323.518 -11.047 1.389 205.654 359.043 10.786 366.971 -13.262 -7.310 245.134 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT37223.600S 2023-02-21T20:30:06.000 -24.72962 -24.72785 -24.72391 -19.19045 -19.18985 -19.18091 -19.17829 -14.58149 -14.57402 -14.35607 -10.44786 -10.27874 -10.26276 -10.26174 -10.23140 -10.22932 -10.22869 -10.21325 -10.20960 -10.18894 -10.16171 -10.16072 -10.15953 -1.33293 -1.26750 -1.25688 -1.24737 -1.24138 -1.09308 -1.08140 -0.98237 -0.91770 -0.85884 -0.83809 -0.81425 -0.76868 -0.74634 -0.73517 -0.72857 -0.69298 -0.68642 -0.65614 -0.62467 -0.61973 -0.61171 -0.61106 -0.60260 -0.57933 -0.56874 -0.55948 -0.55261 -0.55134 -0.54694 -0.53498 -0.51391 -0.51072 -0.49147 -0.48901 -0.48246 -0.47637 -0.46999 -0.45337 -0.44864 -0.44741 -0.44292 -0.43152 -0.42685 -0.42471 -0.41393 -0.40747 -0.40002 -0.38863 -0.37627 -0.37001 -0.36161 -0.35145 -0.34669 -0.34490 -0.34366 -0.33848 -0.33727 -0.32656 -0.31059 -0.29933 -0.26241 -0.23840 -0.11529 -0.11171 -0.05567 -0.04327 -0.00503 0.00410 0.01920 0.02150 0.02511 0.02832 0.03760 0.04207 0.04437 0.04742 0.05303 0.05781 0.06168 0.06580 0.06749 0.07498 0.07752 0.08162 0.08434 0.08907 0.09321 0.09448 0.10143 0.10622 0.10923 0.11216 0.11500 0.11714 0.12072 0.12561 0.12867 0.13087 0.13591 0.14209 0.14824 0.15268 0.15440 0.15676 0.16143 0.16496 0.16683 0.16844 0.17196 0.17356 0.17816 0.18005 0.18260 0.18467 0.18822 0.19129 0.19709 0.19888 0.20270 0.20612 0.21070 0.21398 0.21628 0.22001 0.22195 0.22255 0.22873 0.23052 0.23345 0.23508 0.23557 0.23844 0.24178 0.24797 0.25105 0.25269 0.25846 0.26252 0.26732 0.27122 0.27303 0.28156 0.28473 0.28577 0.28704 0.29197 0.29574 0.30425 0.30658 0.31066 0.31199 0.31616 0.32367 0.32608 0.32768 0.33313 0.33787 0.33969 0.34205 0.34445 0.34891 0.35415 0.35688 0.35739 0.35969 0.36746 0.36845 0.37210 0.38049 0.38163 0.38496 0.39291 0.39665 0.39939 0.40171 0.40782 0.41213 0.41614 0.42550 0.42810 0.43912 0.44255 0.44663 0.45113 0.45743 0.46005 0.46608 0.46824 0.47242 0.48354 0.49175 0.49409 0.50031 0.51470 0.51955 0.52286 0.53755 0.54595 0.54704 0.57269 0.57678 0.58420 0.58830 0.60618 0.60836 0.60986 0.61422 0.62343 0.62924 0.63837 0.64044 0.65105 0.65347 0.67003 0.67053 0.67652 0.67889 0.68600 0.69042 0.69437 0.69988 0.70049 0.70880 0.71574 0.72014 0.72830 0.72987 0.73563 0.74542 0.74809 0.75902 0.76611 0.77202 0.78125 0.78599 0.79054 0.79662 0.80526 0.81164 0.82610 0.84528 0.85988 0.87084 0.87366 0.88614 0.89957 0.90023 0.91223 0.92228 0.92624 0.93454 0.93763 0.94934 0.95663 0.95984 0.97813 0.98826 0.99301 1.01084 1.01559 1.03478 1.03705 1.04358 1.05946 1.06543 1.08822 1.09155 1.09893 1.10601 1.11905 1.13270 1.15092 1.15449 1.15583 1.16057 1.17703 1.18241 1.19670 1.20650 1.21638 1.21922 1.23296 1.23815 1.24973 1.25634 1.26720 1.28896 1.29875 1.32000 1.34282 1.35464 1.36106 1.37517 1.38264 1.39877 1.40970 1.41611 1.42479 1.42780 1.43311 1.43460 1.44374 1.45441 1.46460 1.46978 1.47953 1.49217 1.49438 1.50087 1.50774 1.50884 1.51538 1.52334 1.54158 1.54819 1.54958 1.56236 1.57488 1.57878 1.58091 1.59691 1.59867 1.61131 1.62176 1.62537 1.63084 1.63143 1.64342 1.64947 1.66642 1.67329 1.67968 1.68722 1.69436 1.71186 1.72031 1.73075 1.74122 1.74412 1.75071 1.76058 1.76412 1.77046 1.77940 1.79381 1.80127 1.81289 1.82053 1.82851 1.83250 1.84179 1.84999 1.86622 1.88051 1.88271 1.90313 1.90677 1.90947 1.92964 1.93268 1.95341 1.97001 1.98181 1.99864 2.01951 2.02636 2.03375 2.04924 2.05668 2.07006 2.07801 2.10719 2.11522 2.12676 2.13673 2.14708 2.15162 2.17498 2.18145 2.19158 2.20058 2.22045 2.22616 2.24408 2.26975 2.29027 2.29471 2.30547 2.33304 2.33755 2.35620 2.35994 2.36914 2.40443 2.41431 2.44095 2.44907 2.46974 2.47141 2.48590 2.49781 2.50770 2.52597 2.54460 2.55704 2.56849 2.58317 2.59011 2.61057 2.61476 2.61940 2.62975 2.63892 2.65467 2.67014 2.68836 2.70264 2.71256 2.72872 2.73737 2.74645 2.75602 2.76265 2.77485 2.79279 2.79320 2.80625 2.81425 2.82208 2.82568 2.83195 2.84762 2.86001 2.86458 2.87434 2.88278 2.89079 2.89665 2.91091 2.92371 2.93306 2.93944 2.94461 2.95654 2.97910 2.98672 3.00194 3.01106 3.03392 3.03972 3.06801 3.07598 3.13204 3.14970 3.17149 3.19216 3.21846 3.24722 3.28337 3.31279 3.32092 3.32878 3.34207 3.36184 3.37754 3.40159 3.43765 3.44986 3.54124 3.54802 3.56449 3.56922 3.59339 3.62867 3.67978 3.70416 3.70652 3.72387 3.73759 3.74431 3.75421 3.75944 3.76230 3.76970 3.77423 3.77652 3.79907 3.81766 3.82100 3.82839 3.83619 3.85931 3.88229 3.90149 3.91172 3.91899 3.94964 3.95812 3.97659 4.08665 4.10856 4.11766 4.14292 4.15947 4.19314 4.25199 4.27646 4.34770 4.51267 4.52923 4.64915 4.71338 4.72996 4.80836 4.85331 4.90153 4.92487 5.04932 5.05703 5.06887 5.07986 5.09021 5.10251 5.11843 5.19464 5.21010 5.68555 5.72370 6.23757 6.24494 6.31897 6.34731 6.36289 6.37649 6.38622 6.40415 6.46385 6.71711 6.73746 23.48598 23.60335 23.76004 23.86912 23.87643 23.92030 23.93894 23.97363 23.98791 24.01954 24.06037 24.13726 24.26807 35.38076 35.41618 35.62715 49.88079 49.88775 49.96628 49.97871 66.74483 66.75536 66.80923 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 F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.112176 -0.127857 -0.075127 0.004572 0.019218 0.020981 -0.011848 0.552254 -0.206506 -0.355028 -0.213137 -0.410313 -0.101453 -0.145039 0.051622 -0.949359 -0.204633 -0.373338 0.400132 -0.449831 1.330807 -0.613226 -0.500523 0.190488 0.185719 0.177491 0.198091 0.205399 0.206194 0.169060 0.156384 0.164921 0.174329 0.167515 0.160705 0.160941 0.152571 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F F F O O O O N N N C C C C C C C C C C C C C -0.112176 -0.127857 -0.075127 0.004572 0.019218 0.020981 -0.011848 0.552254 -0.206506 -0.355028 -0.213137 -0.034106 0.274128 -0.145039 0.051622 -0.949359 0.000766 -0.167144 0.400132 0.040534 1.330807 -0.110677 -0.187011 0.00000 1.06922102e+00 4.19232307e-01 1.77626643e-01 3.15756357e+02 5.30379221e+00 3.23517933e+02 -1.10472155e+01 1.38873574e+00 2.05654162e+02 -15.0933 -2.1938 0.0002 0.0006 0.0007 8.2853 24.6461 31.5072 42.8877 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0910 31.3028 42.5026 46.0369 53.2032 78.7854 94.6961 109.1612 115.2953 117.5467 130.2018 165.8217 170.0811 176.5501 183.0181 221.3390 225.6354 255.6210 274.0593 295.3235 310.8370 328.3546 356.8059 368.8699 385.9222 420.9600 434.9609 444.0887 446.3842 470.5452 520.3840 538.4387 563.4754 570.3814 626.6688 655.0438 663.1439 708.6507 726.2062 744.0986 759.6748 768.7225 796.5574 805.4107 814.4537 838.1140 896.4406 921.9340 936.3733 940.7776 948.2097 955.6788 978.2325 986.7471 1021.3038 1053.5477 1055.4051 1071.2638 1095.0226 1103.7048 1121.9771 1131.5779 1147.7021 1169.9048 1245.4069 1265.2976 1284.3594 1298.1311 1303.3710 1326.5047 1343.9473 1358.3972 1389.0160 1399.0022 1415.7299 1418.8349 1426.3054 1438.9535 1446.2449 1470.6145 1477.2542 1479.0055 1483.9482 1490.7697 1510.7644 1526.2662 1540.9131 1562.3979 1585.3160 1656.0766 1703.3819 3004.4292 3021.9166 3024.3817 3039.8733 3065.1867 3075.1066 3091.0818 3105.4560 3105.7857 3125.1859 3125.4185 3206.4475 3208.5965 3225.8855 16.5378 6.9125 3.8155 5.5265 4.1615 8.7433 4.3822 5.0321 2.1053 4.4334 3.9029 2.5125 5.3573 1.8086 2.8001 4.0511 4.7456 4.0609 4.2131 5.7839 10.1119 4.5762 3.2909 5.7551 8.9721 2.1319 4.6557 4.1095 4.4979 5.2670 5.8062 3.7431 5.8117 6.9570 4.8323 5.9324 5.4016 1.8656 9.5746 2.8993 6.5302 5.0827 5.4252 3.4647 1.6711 2.8374 6.9383 3.3959 1.6324 4.2778 1.3717 1.4195 1.5084 2.0387 2.5805 1.5354 9.2414 1.6793 2.0711 11.7485 2.8339 3.4250 3.0829 2.2512 1.5354 1.5083 1.8031 2.3970 3.1333 4.4370 1.5697 4.0668 2.0158 3.2284 1.3057 1.2382 2.0130 1.4700 2.1671 1.0818 1.0781 1.0784 1.3343 1.0968 1.1407 2.3547 8.0810 6.3889 8.1604 6.0796 5.2240 1.0735 1.0462 1.0546 1.0389 1.0984 1.0971 1.0969 1.0982 1.0984 1.1019 1.0613 1.0937 1.1164 1.0924 0.0057 0.0040 0.0041 0.0069 0.0069 0.0320 0.0232 0.0353 0.0165 0.0361 0.0390 0.0407 0.0913 0.0332 0.0553 0.1169 0.1423 0.1563 0.1864 0.2972 0.5756 0.2907 0.2469 0.4614 0.7873 0.2226 0.5190 0.4775 0.5280 0.6871 0.9264 0.6394 1.0872 1.3335 1.1181 1.4997 1.3995 0.5520 2.9750 0.9458 2.2204 1.7696 2.0282 1.3242 0.6531 1.1743 3.2851 1.7006 0.8433 2.2307 0.7266 0.7638 0.8504 1.1695 1.5859 1.0041 6.0649 1.1355 1.4632 8.4322 2.1018 2.5839 2.3926 1.8154 1.4031 1.4228 1.7525 2.3799 3.1361 4.6000 1.6705 4.4214 2.2914 3.7229 1.5419 1.4686 2.4128 1.7934 2.6707 1.3784 1.3862 1.3898 1.7312 1.4362 1.5340 3.2319 11.3050 9.1888 12.0835 9.8239 8.9305 5.7091 5.6290 5.6834 5.6565 6.0803 6.1125 6.1747 6.2397 6.2425 6.3406 6.1081 6.6251 6.7715 6.6979 0.0962 1.6139 0.4155 1.1995 7.3733 5.6357 4.4847 4.9254 1.4777 5.1701 1.5178 3.6305 3.8151 0.7874 1.1564 0.8714 0.7122 1.6980 2.1329 1.3499 5.0639 11.3994 4.1483 14.0949 3.1974 5.9138 3.8957 27.1579 7.2188 6.4773 4.5429 9.2819 13.9128 1.4083 25.8707 39.9777 15.9343 14.0799 70.8546 5.3369 29.8780 22.4650 33.2591 8.1086 25.3342 0.6763 37.9832 12.4738 83.4858 33.4209 70.3909 1.2816 3.4513 4.7689 38.0732 14.2670 412.9637 14.7971 9.8351 351.2786 52.9459 169.7569 153.0563 125.9218 107.1509 62.5038 311.9540 131.6545 492.4990 384.0140 86.0278 334.0752 151.1779 148.7567 10.4934 10.3656 56.0349 8.6131 25.4195 16.4033 16.6801 31.7910 37.3013 17.3491 65.3441 35.4059 615.1420 497.3859 161.9274 284.5272 25.5953 46.9785 57.1162 16.2733 28.8245 19.9146 24.1651 9.7974 61.9594 3.3137 32.0784 8.0506 10.6765 13.7591 17.1120 0.06 -0.32 0.34 -0.09 -0.10 -0.51 0.01 0.54 0.11 -0.01 0.01 -0.04 0.02 -0.07 0.09 -0.01 -0.02 -0.06 0.02 -0.03 0.12 -0.01 -0.00 -0.01 -0.01 -0.01 -0.04 0.01 -0.04 0.08 -0.01 -0.02 0.00 0.02 0.03 0.01 -0.04 -0.03 -0.05 -0.01 -0.02 -0.02 0.00 -0.03 0.03 -0.01 -0.02 -0.02 -0.01 -0.02 -0.02 -0.00 -0.03 0.02 0.03 0.05 0.03 -0.04 0.01 -0.10 -0.01 0.01 -0.02 0.02 0.06 0.01 0.06 0.05 0.06 0.01 0.05 0.00 0.03 0.02 0.03 -0.04 -0.05 -0.04 -0.05 -0.05 -0.06 -0.02 -0.02 -0.04 0.00 -0.03 0.04 -0.03 0.02 -0.11 -0.02 0.03 -0.11 -0.07 -0.01 -0.13 0.00 0.08 -0.01 0.00 0.04 0.00 0.03 0.08 0.02 0.07 0.03 0.07 0.07 0.06 0.07 -0.08 0.08 -0.14 -0.07 0.06 -0.07 0.04 0.01 -0.13 -0.03 -0.10 0.16 -0.06 -0.10 0.09 0.10 -0.02 0.12 -0.03 -0.03 0.20 -0.02 0.01 -0.04 0.02 -0.05 0.12 -0.04 -0.05 0.12 -0.02 -0.02 0.03 0.04 0.03 -0.10 -0.10 0.03 -0.06 -0.00 -0.02 0.05 -0.02 -0.02 0.06 -0.02 0.02 -0.00 -0.01 0.01 0.03 -0.03 0.01 0.03 0.15 -0.00 -0.08 -0.16 0.13 -0.10 -0.03 0.04 -0.08 0.18 -0.03 -0.05 0.21 -0.01 -0.09 0.04 0.06 -0.16 0.02 0.05 -0.12 -0.06 0.04 -0.05 -0.14 -0.04 -0.07 0.01 0.02 0.02 -0.04 0.01 0.04 -0.20 0.16 -0.14 -0.13 0.19 -0.04 -0.17 0.09 -0.13 0.17 -0.00 -0.09 0.15 -0.05 0.00 0.25 -0.04 -0.05 0.19 0.01 -0.11 0.29 -0.03 -0.08 0.01 -0.01 0.02 0.00 -0.01 0.00 -0.02 -0.00 0.02 -0.07 -0.05 0.11 -0.07 0.01 -0.12 0.14 -0.05 -0.04 0.01 -0.01 -0.05 -0.00 -0.04 -0.03 0.02 -0.04 0.02 -0.02 -0.00 -0.08 -0.01 -0.02 -0.03 -0.03 -0.06 -0.04 0.02 -0.01 0.01 0.00 -0.02 -0.00 -0.02 -0.01 -0.05 -0.00 -0.01 -0.01 0.00 -0.02 0.01 -0.01 -0.01 -0.04 0.02 0.07 0.05 -0.06 0.04 0.09 -0.00 -0.01 0.01 0.19 0.19 -0.01 -0.11 0.09 0.15 0.02 -0.11 -0.16 -0.14 -0.13 0.00 0.12 -0.00 0.05 0.03 -0.05 -0.06 0.01 -0.02 0.03 -0.02 -0.01 -0.06 -0.18 0.11 -0.01 -0.11 0.07 0.27 0.05 -0.02 0.09 0.26 0.14 -0.14 0.22 0.24 0.01 0.22 0.28 0.06 -0.24 0.00 0.19 -0.09 0.19 0.21 -0.05 -0.01 -0.06 -0.02 -0.01 -0.06 0.04 -0.01 -0.07 0.18 -0.04 -0.09 -0.05 0.04 -0.07 -0.24 0.05 0.26 0.04 0.01 0.00 -0.00 -0.02 -0.01 -0.02 0.00 0.07 -0.01 0.01 -0.02 -0.00 -0.00 0.03 -0.01 -0.03 -0.01 -0.03 -0.04 -0.04 0.00 -0.00 0.06 -0.00 0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.05 -0.00 -0.00 -0.00 0.02 0.05 0.05 0.12 -0.16 -0.13 -0.01 -0.01 -0.04 0.14 0.13 0.02 -0.06 0.07 0.12 0.01 -0.06 -0.07 -0.07 -0.08 0.02 -0.18 -0.04 -0.12 -0.02 0.05 0.08 -0.00 -0.02 0.06 -0.00 -0.00 -0.03 0.27 -0.23 -0.01 0.14 -0.24 -0.33 0.02 -0.10 -0.12 0.19 0.09 -0.06 0.16 0.17 0.03 0.15 0.19 0.05 -0.15 0.01 0.14 -0.04 0.13 0.15 -0.00 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.02 -0.00 -0.02 0.07 -0.10 -0.09 -0.04 -0.03 -0.13 0.03 -0.04 0.00 -0.01 0.11 0.00 -0.02 -0.02 -0.06 0.04 -0.07 -0.03 -0.02 0.04 0.00 0.01 -0.01 -0.01 -0.07 -0.10 0.06 0.09 0.13 -0.01 0.01 -0.05 -0.00 -0.00 0.03 -0.01 0.00 -0.00 -0.01 0.00 -0.06 -0.00 0.00 0.04 0.07 -0.05 -0.06 0.08 -0.03 0.29 -0.01 0.01 -0.00 0.14 -0.03 -0.06 0.09 -0.05 -0.03 0.03 -0.12 -0.18 -0.11 -0.07 -0.12 0.07 0.18 0.07 0.10 0.17 0.17 -0.01 0.01 -0.09 0.00 -0.01 0.07 0.08 -0.13 0.37 0.05 -0.11 0.22 0.12 0.08 0.39 0.14 -0.01 -0.14 0.12 -0.04 -0.02 0.21 -0.00 -0.03 0.03 -0.07 -0.03 0.16 -0.03 0.00 0.15 0.03 0.05 0.07 0.02 0.08 -0.14 0.01 0.09 0.04 -0.21 0.03 0.13 -0.22 0.14 -0.06 0.08 0.27 -0.09 -0.04 0.08 0.01 -0.01 -0.13 0.00 -0.05 0.05 0.01 -0.09 0.04 0.01 -0.01 -0.15 0.01 0.05 -0.04 0.04 0.09 -0.01 0.01 -0.01 -0.15 0.01 -0.02 -0.13 0.00 0.01 -0.17 0.01 0.00 -0.17 0.00 0.00 -0.14 -0.06 0.09 -0.04 0.01 0.06 0.11 0.02 0.02 -0.00 -0.17 0.13 -0.10 -0.04 0.09 0.01 -0.02 0.09 0.01 0.08 0.02 0.01 0.10 0.16 -0.04 0.06 0.11 -0.01 0.02 0.00 -0.13 -0.00 0.00 -0.09 -0.02 -0.02 0.15 0.01 0.04 0.08 0.02 0.13 0.18 -0.21 0.17 -0.07 -0.18 0.08 -0.17 -0.20 0.16 -0.09 0.04 0.06 0.05 -0.09 0.13 0.01 0.01 0.01 0.01 -0.00 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.04 0.04 -0.14 0.07 -0.19 0.05 0.01 0.03 0.22 0.01 0.16 -0.01 -0.01 -0.01 0.01 -0.01 0.02 0.03 0.03 -0.02 -0.02 0.01 -0.02 -0.05 -0.04 -0.01 0.01 -0.04 -0.02 -0.01 0.01 -0.01 -0.01 0.02 -0.03 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 0.01 0.02 -0.05 -0.01 -0.00 0.01 -0.00 -0.22 0.01 -0.06 0.18 -0.02 0.10 -0.03 -0.08 -0.03 -0.08 -0.06 -0.00 0.02 -0.06 -0.00 0.03 -0.04 -0.04 -0.01 0.00 0.00 -0.00 -0.00 -0.03 -0.01 0.01 -0.06 -0.02 -0.06 0.07 0.08 -0.10 -0.03 -0.41 0.26 -0.16 -0.41 -0.26 -0.05 -0.02 0.04 0.00 0.30 -0.04 0.15 0.24 -0.00 0.13 -0.14 -0.12 -0.00 0.08 -0.10 -0.06 0.10 -0.08 -0.04 0.03 -0.00 0.05 -0.06 -0.06 0.02 0.17 0.02 -0.03 -0.09 0.03 0.09 -0.00 0.03 -0.09 0.07 0.02 0.02 -0.05 0.00 0.04 0.00 0.04 -0.04 -0.02 0.02 -0.07 0.02 0.08 -0.02 0.01 0.04 0.03 0.00 0.04 0.03 0.02 0.03 0.11 0.02 0.04 0.10 0.02 0.04 0.09 -0.08 0.05 -0.08 0.11 -0.07 0.04 0.02 -0.05 0.02 -0.12 0.08 -0.11 -0.12 0.05 -0.06 -0.02 0.00 -0.05 -0.02 0.01 -0.06 -0.07 0.15 -0.11 0.04 0.19 0.09 0.03 0.04 0.13 0.02 0.04 0.11 0.24 -0.30 0.27 0.18 -0.16 -0.27 -0.03 0.16 0.16 -0.15 0.12 -0.13 -0.14 0.03 -0.12 -0.10 0.10 -0.10 -0.10 0.03 -0.04 -0.18 0.08 -0.06 -0.01 -0.02 -0.00 0.02 -0.01 -0.02 0.07 -0.01 -0.02 0.08 -0.00 -0.07 -0.05 -0.01 -0.03 -0.06 0.03 0.05 0.01 -0.00 0.05 0.02 -0.01 -0.02 0.01 0.01 -0.01 -0.01 -0.00 0.02 0.02 0.01 -0.00 -0.01 -0.03 -0.01 0.04 -0.02 -0.01 0.02 0.01 -0.01 0.02 0.00 0.03 0.03 0.00 0.05 0.02 0.00 0.01 0.03 -0.00 0.06 -0.05 -0.02 -0.02 -0.09 0.12 0.02 0.03 -0.01 0.01 -0.04 -0.02 -0.02 -0.11 -0.02 -0.03 0.00 -0.05 -0.01 -0.02 -0.03 -0.01 0.19 -0.05 0.09 0.04 -0.12 -0.15 0.02 0.01 0.00 0.03 -0.00 0.08 -0.29 0.43 -0.30 -0.23 0.19 0.48 0.19 -0.17 -0.10 -0.02 -0.05 0.00 -0.01 0.02 -0.04 -0.08 -0.02 -0.03 -0.12 -0.03 -0.02 -0.16 -0.01 -0.04 -0.00 -0.06 0.02 0.10 -0.06 -0.01 -0.15 -0.05 0.03 -0.02 -0.00 0.04 -0.05 0.01 -0.02 0.06 0.06 0.01 0.11 0.05 0.20 0.00 0.03 0.05 0.01 0.03 0.01 0.02 0.04 0.05 -0.01 0.05 0.00 -0.01 0.00 0.03 0.01 -0.03 -0.01 -0.01 0.05 -0.03 -0.01 0.06 -0.03 -0.03 0.06 -0.12 -0.02 0.06 -0.10 -0.01 0.06 -0.09 -0.02 -0.05 0.00 0.04 -0.04 -0.07 -0.02 -0.02 -0.03 0.13 -0.10 0.08 -0.15 -0.05 -0.09 -0.01 -0.01 0.05 -0.01 0.03 0.00 -0.03 -0.08 0.00 0.02 -0.02 -0.02 -0.03 0.06 -0.11 -0.00 0.05 -0.08 0.06 0.00 -0.09 0.03 -0.04 -0.06 0.04 -0.08 -0.10 0.33 -0.39 0.26 0.36 0.20 0.05 -0.14 -0.16 -0.01 -0.23 -0.02 -0.13 -0.18 -0.08 -0.11 0.09 0.09 -0.01 -0.10 0.07 0.03 0.10 0.07 -0.01 -0.09 0.00 0.05 0.00 0.01 -0.06 -0.05 -0.05 -0.01 0.19 -0.05 0.09 0.00 -0.00 -0.04 -0.04 -0.03 0.01 0.07 -0.03 0.01 0.01 -0.03 -0.02 0.02 0.03 -0.01 -0.04 0.05 -0.01 -0.00 -0.04 0.00 0.03 -0.05 0.01 0.03 -0.08 0.05 0.01 -0.07 0.03 0.03 -0.08 0.04 -0.06 0.02 -0.04 -0.02 0.02 0.00 0.03 0.02 0.02 -0.03 0.00 -0.03 -0.19 0.02 -0.09 -0.01 0.05 0.05 0.08 0.04 -0.01 -0.07 0.11 -0.07 -0.06 0.07 0.06 -0.00 -0.08 0.03 0.04 -0.09 0.06 0.07 -0.24 0.24 0.12 0.02 -0.33 -0.26 0.27 0.11 0.09 -0.17 0.12 0.12 0.19 -0.09 -0.24 -0.02 -0.08 -0.20 0.02 -0.09 -0.30 0.02 -0.12 0.05 0.01 -0.00 0.03 0.00 -0.00 0.01 0.00 -0.00 -0.12 0.14 0.10 0.03 -0.07 0.03 -0.08 -0.01 -0.00 -0.03 0.01 0.04 0.03 0.01 0.02 -0.05 0.04 0.05 0.01 -0.01 0.01 0.02 0.01 0.01 0.00 -0.04 -0.03 0.03 -0.04 -0.03 0.02 0.00 0.05 0.02 0.02 -0.04 0.02 0.00 -0.02 0.02 -0.01 0.04 0.01 0.01 -0.07 -0.00 -0.03 -0.03 0.04 -0.04 -0.06 0.02 0.00 -0.01 0.02 0.00 -0.05 -0.09 -0.02 -0.02 0.03 -0.09 -0.04 -0.04 -0.04 -0.05 0.01 -0.08 -0.01 0.03 -0.04 -0.03 0.02 -0.02 0.08 0.01 0.02 -0.11 0.01 0.07 -0.15 -0.02 -0.05 0.06 0.13 -0.15 -0.11 -0.19 0.32 -0.38 -0.27 -0.34 0.13 0.48 0.05 0.07 -0.14 -0.04 -0.02 -0.10 0.00 -0.01 -0.05 0.01 0.00 -0.08 0.01 0.01 -0.05 0.00 0.01 0.16 0.07 -0.09 0.07 -0.11 0.01 0.00 -0.12 -0.09 0.05 0.02 0.11 -0.01 0.02 -0.01 0.05 -0.03 0.01 0.02 -0.02 -0.03 -0.02 -0.00 -0.02 0.00 0.04 -0.00 0.00 0.05 0.03 -0.01 -0.04 0.17 -0.05 0.03 -0.18 -0.04 -0.01 0.01 0.00 -0.04 0.28 -0.06 0.03 -0.26 -0.00 0.03 -0.01 0.01 0.03 0.07 -0.05 0.00 0.01 -0.01 0.01 0.00 0.02 0.02 -0.03 -0.01 0.06 0.02 0.04 0.04 0.01 0.02 0.08 0.02 0.02 0.07 0.03 0.04 -0.07 0.47 -0.08 0.06 -0.46 -0.02 0.14 -0.03 -0.07 -0.00 0.21 0.14 -0.07 0.04 0.05 -0.10 0.12 0.08 0.12 -0.05 -0.16 -0.02 -0.04 0.04 0.04 -0.03 0.01 0.00 -0.04 0.02 -0.00 -0.00 0.04 -0.01 -0.01 -0.04 -0.01 0.00 0.10 -0.00 -0.06 -0.03 0.01 -0.02 0.02 -0.02 -0.01 0.01 -0.01 0.01 0.00 -0.02 0.04 0.04 -0.01 -0.02 -0.01 -0.01 0.00 0.01 -0.02 0.04 0.01 -0.01 0.02 -0.05 0.03 0.04 0.02 -0.01 0.03 0.00 -0.01 0.02 0.00 0.02 -0.04 0.01 0.01 -0.02 -0.00 0.01 -0.02 0.00 -0.02 0.02 -0.09 0.10 0.01 0.01 0.00 -0.02 0.01 -0.02 0.02 -0.07 -0.02 0.00 0.01 -0.01 0.02 0.01 -0.01 0.01 -0.04 0.06 0.02 -0.10 -0.02 0.06 0.02 0.02 -0.04 -0.01 0.01 -0.04 -0.02 -0.13 0.21 0.09 0.18 -0.30 -0.38 0.33 0.07 -0.16 0.24 -0.22 -0.23 -0.29 0.17 0.37 -0.00 0.10 -0.11 -0.02 -0.00 -0.10 -0.01 -0.00 0.04 -0.01 -0.00 0.09 -0.01 -0.01 0.05 -0.01 -0.01 -0.05 0.11 0.04 -0.10 -0.10 -0.09 -0.08 0.00 0.01 -0.10 0.00 0.01 0.03 -0.03 0.00 -0.01 0.04 0.02 -0.06 -0.03 -0.04 0.03 -0.01 -0.00 0.01 -0.04 0.02 -0.00 -0.02 -0.01 0.04 0.00 0.02 0.01 0.01 -0.04 0.04 0.03 -0.01 0.04 0.01 0.03 0.01 0.03 -0.05 -0.00 -0.02 0.04 -0.06 0.07 -0.03 0.05 0.01 -0.01 -0.05 -0.01 0.03 0.08 -0.02 0.08 0.02 -0.05 0.01 -0.02 -0.06 0.04 0.04 -0.01 -0.00 -0.04 -0.08 -0.02 0.05 0.01 0.05 -0.01 0.04 -0.09 -0.04 -0.13 0.13 0.09 0.16 -0.27 -0.31 0.27 0.02 0.11 -0.26 0.29 0.19 0.26 -0.15 -0.43 -0.03 -0.06 0.13 -0.03 0.11 0.08 -0.00 0.09 -0.06 -0.00 0.00 0.02 -0.00 -0.00 -0.04 0.00 0.01 0.01 0.05 0.01 0.17 0.11 0.15 -0.01 0.04 0.01 0.09 0.03 -0.02 -0.01 -0.10 -0.05 0.01 0.04 0.01 0.07 0.06 0.04 -0.01 0.00 0.01 -0.04 -0.16 -0.09 -0.02 -0.09 -0.03 0.02 0.03 0.02 -0.02 0.02 0.01 -0.01 0.04 0.00 0.01 0.03 0.03 -0.02 0.03 -0.01 -0.03 -0.10 -0.06 -0.12 -0.00 0.02 -0.02 0.02 0.00 -0.01 0.03 -0.17 -0.00 -0.09 0.10 -0.01 -0.20 -0.13 -0.10 -0.17 -0.09 0.06 -0.07 -0.00 -0.04 -0.15 -0.08 0.02 0.03 0.05 -0.02 0.03 -0.03 -0.15 -0.18 0.14 -0.01 0.07 -0.12 -0.28 0.18 0.10 0.11 -0.12 -0.12 0.14 0.19 -0.31 -0.23 0.14 -0.15 0.00 -0.20 0.18 0.01 0.03 0.17 -0.11 -0.01 0.04 -0.04 0.01 0.04 0.17 0.01 -0.01 -0.06 -0.10 -0.03 0.09 -0.07 -0.00 0.01 0.11 0.04 0.03 0.05 0.05 -0.03 -0.01 -0.05 -0.03 0.03 -0.07 0.02 0.02 -0.06 -0.04 0.04 -0.15 -0.07 -0.01 0.05 0.05 -0.06 -0.05 -0.04 0.05 -0.16 -0.03 0.05 -0.18 0.01 0.00 0.12 -0.01 0.02 0.03 -0.01 0.03 -0.05 -0.02 -0.03 0.07 -0.04 0.02 0.00 0.01 -0.00 0.08 0.09 -0.09 0.15 0.01 -0.04 0.04 -0.08 0.01 0.07 -0.03 -0.02 0.08 0.14 -0.09 0.02 0.07 -0.11 -0.15 -0.01 0.01 0.12 -0.02 0.03 -0.05 -0.07 -0.17 0.14 0.09 0.11 -0.17 -0.22 0.22 0.08 0.01 0.05 -0.03 -0.07 -0.25 0.33 0.38 -0.13 0.19 -0.06 -0.02 0.00 0.12 -0.07 0.06 -0.16 -0.00 0.00 -0.10 0.01 0.01 -0.14 0.01 0.03 -0.03 0.00 0.03 -0.04 0.02 -0.03 -0.06 -0.05 0.01 -0.01 0.01 -0.00 0.13 -0.03 -0.05 -0.00 -0.04 0.01 -0.01 0.01 -0.00 0.10 -0.01 -0.02 0.14 0.01 0.04 0.24 -0.09 -0.06 0.05 -0.05 -0.01 0.03 0.02 0.03 -0.04 0.02 0.02 0.03 -0.02 -0.01 0.01 0.03 0.04 0.07 0.02 0.01 0.09 0.09 -0.02 -0.10 0.02 0.01 -0.02 0.01 -0.01 -0.01 0.02 -0.03 0.11 0.06 0.09 0.21 0.01 0.06 0.41 -0.16 0.09 0.26 -0.20 -0.24 0.08 0.01 -0.02 0.04 0.01 0.05 0.01 -0.09 0.08 0.26 0.26 -0.16 -0.14 0.28 0.03 -0.06 0.07 0.01 -0.05 -0.04 -0.05 -0.02 0.01 -0.01 0.02 0.03 -0.03 -0.13 0.01 -0.07 -0.06 0.02 -0.01 0.19 0.01 -0.01 0.01 0.04 0.00 -0.01 0.04 0.02 -0.01 0.06 0.01 -0.07 -0.06 -0.00 0.06 -0.04 -0.01 -0.05 -0.10 -0.14 0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.03 -0.05 -0.01 0.05 0.09 0.04 -0.04 -0.11 -0.10 0.03 -0.03 0.02 -0.05 -0.03 0.02 0.01 0.07 -0.01 0.04 0.04 0.02 -0.04 0.02 0.00 0.03 0.09 0.02 -0.13 -0.16 0.13 0.03 0.06 -0.01 0.00 0.00 0.08 0.01 0.08 -0.11 -0.04 0.25 0.10 0.24 0.06 0.11 0.06 -0.08 -0.07 -0.01 -0.10 -0.15 0.07 0.05 0.03 -0.09 0.05 -0.00 -0.26 -0.25 0.14 -0.21 -0.22 0.23 0.03 -0.08 0.28 -0.05 0.07 0.09 -0.07 -0.07 0.15 0.09 -0.07 0.06 0.03 0.17 -0.17 -0.02 -0.02 -0.17 0.26 -0.02 -0.02 -0.18 -0.04 -0.05 -0.05 -0.10 -0.03 0.07 0.08 -0.01 -0.04 0.04 0.02 0.07 0.10 0.02 -0.09 0.09 0.02 -0.03 -0.03 -0.14 0.02 0.09 0.03 -0.02 0.07 0.04 -0.02 0.06 -0.01 -0.05 0.02 -0.00 0.09 -0.12 -0.13 -0.02 0.06 0.07 0.02 0.04 0.07 -0.00 -0.09 -0.03 -0.03 -0.05 0.08 0.03 -0.05 0.03 -0.04 0.04 0.01 -0.07 -0.06 0.08 0.00 -0.10 -0.06 0.02 -0.02 0.07 0.03 0.03 -0.04 -0.07 0.06 0.01 0.01 -0.01 0.05 0.29 -0.18 0.01 0.15 -0.19 -0.33 -0.09 -0.10 0.13 0.07 -0.07 0.02 -0.21 -0.28 0.18 -0.00 0.00 0.03 -0.11 0.16 0.25 0.01 -0.01 0.05 -0.02 -0.03 0.16 0.10 -0.08 0.06 0.02 0.08 -0.08 0.10 -0.03 -0.04 -0.17 -0.01 -0.01 -0.13 0.02 0.01 -0.15 0.01 0.04 0.09 0.30 0.06 0.07 -0.23 -0.11 0.13 0.25 0.07 0.14 -0.24 -0.12 -0.02 -0.05 -0.09 0.11 0.22 0.04 0.09 -0.20 -0.08 0.01 -0.02 -0.02 -0.00 -0.01 0.00 -0.10 0.07 -0.02 0.07 0.08 -0.01 0.05 -0.11 0.00 0.01 -0.01 0.01 0.05 0.02 -0.06 0.05 -0.06 0.11 -0.01 0.01 0.03 -0.05 -0.03 0.01 -0.08 0.01 0.01 -0.00 -0.05 0.09 -0.01 0.01 0.03 -0.02 0.02 0.01 0.04 -0.04 0.05 -0.19 0.19 -0.14 -0.14 0.13 0.13 0.01 0.02 -0.13 0.03 -0.07 0.22 -0.02 0.06 -0.05 -0.15 -0.13 0.10 0.10 -0.12 -0.00 -0.01 -0.04 0.11 -0.03 -0.06 0.15 0.04 -0.11 0.06 -0.02 0.00 0.03 0.01 0.01 0.04 -0.01 -0.05 0.05 -0.11 0.00 0.05 0.10 -0.03 -0.01 0.01 0.01 -0.02 -0.02 -0.03 -0.04 0.05 0.11 0.03 -0.03 0.03 0.03 0.02 -0.03 0.19 0.01 0.06 -0.03 -0.01 0.01 -0.02 0.01 -0.02 0.09 0.17 0.04 0.07 -0.07 -0.15 0.08 0.00 0.03 -0.05 -0.02 0.01 -0.04 -0.00 -0.01 -0.00 -0.01 0.01 -0.08 -0.03 0.01 -0.11 0.15 0.01 -0.01 -0.11 -0.11 0.05 -0.01 -0.03 0.04 -0.02 0.11 -0.14 -0.02 0.01 -0.11 0.11 0.14 0.08 0.22 0.11 0.01 -0.06 -0.21 0.13 -0.08 -0.19 0.04 -0.02 0.01 -0.13 -0.04 0.02 -0.18 -0.13 -0.13 0.05 -0.09 -0.08 0.06 -0.12 -0.10 0.06 -0.06 0.15 -0.10 0.01 0.07 -0.34 -0.16 0.22 -0.10 0.05 0.06 -0.13 -0.24 -0.03 -0.20 -0.00 0.03 -0.02 0.08 -0.00 -0.00 -0.00 0.03 0.00 0.03 0.00 -0.01 0.01 -0.05 0.00 0.01 0.01 0.01 0.05 -0.12 -0.05 -0.06 0.12 0.14 -0.01 0.01 0.02 0.01 -0.09 -0.01 -0.07 0.02 0.02 -0.15 0.04 -0.01 0.12 -0.12 0.02 -0.06 0.02 0.04 -0.01 -0.04 0.01 -0.00 0.00 0.00 -0.06 0.02 0.03 -0.01 -0.02 0.02 -0.09 0.03 -0.03 0.03 0.02 0.01 0.01 0.02 -0.01 0.02 0.07 -0.05 0.04 0.02 -0.10 -0.08 -0.06 -0.04 -0.25 0.08 -0.07 0.27 -0.34 0.26 0.21 -0.21 -0.26 -0.09 0.00 0.04 -0.03 -0.02 0.05 -0.01 -0.11 0.08 0.17 0.15 -0.11 -0.16 0.15 0.03 0.09 0.01 -0.15 0.07 0.14 -0.03 0.04 0.14 -0.01 0.06 0.11 -0.17 0.17 -0.09 -0.12 0.06 0.04 -0.03 0.07 -0.02 -0.06 -0.06 -0.01 0.01 -0.12 -0.09 -0.05 -0.10 0.10 0.06 0.04 0.21 0.02 0.03 -0.16 -0.05 0.02 -0.05 -0.02 -0.04 0.08 -0.12 -0.05 -0.07 0.08 0.01 -0.03 -0.02 0.08 -0.00 0.03 0.02 0.03 0.04 -0.01 0.03 -0.13 -0.02 -0.07 0.12 0.00 -0.01 0.06 0.05 -0.05 0.30 -0.06 0.00 -0.13 0.07 -0.02 0.02 0.06 0.04 -0.04 0.02 0.01 -0.02 -0.00 -0.01 -0.01 -0.02 -0.01 0.02 0.04 0.07 0.05 0.14 0.01 0.03 -0.01 0.06 0.00 0.00 0.04 0.08 0.09 -0.09 0.58 -0.10 0.05 -0.38 0.10 0.12 -0.08 0.06 0.06 -0.03 0.03 -0.04 -0.11 -0.04 0.03 0.02 -0.02 -0.05 -0.08 -0.03 0.01 -0.01 -0.02 -0.03 0.03 -0.12 0.02 0.00 0.00 -0.13 0.12 -0.11 0.03 0.11 0.22 -0.05 -0.07 0.07 0.18 0.08 -0.11 0.23 0.17 0.00 -0.04 0.03 0.06 -0.19 -0.02 -0.02 -0.04 -0.08 0.09 0.01 0.06 -0.14 -0.06 0.09 -0.04 -0.07 -0.05 -0.05 -0.01 -0.04 0.09 0.05 0.01 0.06 -0.03 -0.03 -0.16 -0.07 -0.01 -0.04 0.04 -0.14 0.02 0.02 -0.19 -0.16 -0.00 -0.22 -0.04 0.04 -0.00 0.12 0.11 -0.04 0.01 -0.02 0.04 -0.00 -0.01 0.05 0.02 0.03 -0.01 -0.03 -0.04 -0.08 -0.08 -0.07 0.01 0.14 0.07 0.03 0.12 0.06 -0.02 0.04 0.03 -0.22 -0.22 0.03 -0.27 0.17 0.17 -0.06 0.18 0.16 -0.07 0.03 0.06 -0.12 0.01 -0.03 0.07 -0.01 -0.00 0.13 0.03 -0.08 0.02 0.01 0.06 -0.03 0.08 0.01 -0.01 0.03 0.01 -0.00 0.01 -0.01 -0.03 -0.01 -0.02 -0.00 0.02 0.04 0.02 -0.01 0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.03 -0.03 -0.04 0.01 0.00 0.02 -0.03 0.00 -0.02 -0.03 -0.01 -0.06 0.03 0.08 0.13 0.00 0.02 0.02 -0.00 -0.00 -0.00 -0.05 -0.00 -0.05 -0.01 0.00 0.02 -0.01 0.01 -0.00 -0.03 -0.02 0.06 -0.09 -0.10 -0.00 0.03 0.02 -0.01 0.00 -0.00 -0.00 0.06 0.04 -0.09 0.02 -0.11 0.03 -0.15 0.29 0.49 0.43 0.22 0.10 0.01 0.05 -0.00 0.01 0.04 0.03 -0.01 0.01 -0.00 -0.04 -0.02 0.14 0.06 0.08 -0.04 0.03 0.03 0.00 0.02 -0.03 -0.06 0.15 -0.01 -0.33 0.10 0.10 -0.10 0.13 0.23 0.03 0.09 -0.11 0.05 0.04 -0.10 0.04 -0.09 -0.06 0.01 0.02 0.03 0.13 0.06 0.10 -0.02 -0.01 -0.06 -0.04 -0.04 -0.04 -0.05 0.03 0.03 -0.02 -0.04 -0.01 -0.04 0.02 0.06 -0.08 -0.06 0.01 0.00 0.07 -0.02 0.06 0.04 0.06 0.15 0.01 0.08 0.02 0.02 0.03 -0.12 -0.05 0.02 0.09 0.12 -0.01 0.20 -0.01 -0.04 -0.12 -0.07 -0.03 -0.02 0.07 0.00 -0.17 -0.12 -0.05 -0.07 -0.02 -0.02 0.02 -0.00 -0.01 -0.01 0.03 -0.04 -0.05 0.00 -0.05 0.10 -0.08 0.14 0.30 0.24 0.18 -0.02 0.06 0.01 -0.09 0.03 0.03 -0.14 -0.12 -0.05 -0.04 0.09 0.01 -0.39 -0.10 -0.12 0.06 -0.08 -0.09 0.07 0.10 0.06 0.15 0.11 -0.11 -0.17 0.05 0.03 0.08 0.13 -0.02 -0.02 0.03 -0.18 0.21 0.06 0.10 0.19 -0.00 0.03 -0.06 0.12 -0.04 0.04 0.03 0.10 0.01 0.04 0.04 -0.02 0.01 0.00 0.01 0.06 0.05 -0.00 -0.01 0.02 0.02 -0.06 -0.01 -0.03 -0.04 0.05 0.05 -0.03 0.01 -0.03 -0.09 0.01 -0.01 0.09 0.04 -0.05 0.06 -0.02 0.01 -0.11 0.01 0.10 -0.10 -0.00 -0.09 -0.05 -0.10 -0.02 -0.12 -0.07 -0.04 -0.07 -0.13 0.05 0.21 -0.01 -0.02 0.06 0.03 -0.00 0.00 -0.02 -0.01 -0.01 -0.10 -0.02 -0.06 0.02 0.10 0.03 0.18 -0.12 0.13 0.07 -0.06 0.14 -0.06 0.08 0.11 -0.02 -0.09 -0.22 -0.11 -0.12 -0.03 -0.16 0.16 0.07 0.05 -0.01 0.11 0.09 -0.02 -0.01 0.03 -0.04 -0.15 0.01 0.21 -0.07 -0.21 -0.14 -0.14 -0.20 -0.11 -0.18 -0.17 0.23 -0.24 0.25 0.17 0.09 -0.01 0.08 -0.07 0.03 -0.07 0.01 -0.13 -0.04 -0.01 -0.05 -0.00 0.00 -0.05 -0.00 -0.04 -0.06 -0.02 0.07 -0.12 -0.05 -0.01 0.11 0.04 -0.01 -0.04 0.00 -0.00 -0.07 -0.01 -0.03 0.03 -0.01 0.06 0.09 -0.04 0.01 -0.00 -0.08 -0.04 0.03 0.02 -0.00 0.02 -0.00 -0.01 0.17 0.03 -0.04 0.18 0.03 0.00 0.16 0.05 0.11 -0.03 -0.06 -0.02 -0.03 0.03 -0.00 0.02 0.00 0.00 -0.11 -0.05 -0.05 -0.00 0.15 0.02 0.14 0.00 0.10 0.18 -0.12 0.05 -0.09 0.01 0.05 -0.01 -0.16 0.01 0.22 0.01 -0.06 0.19 0.10 -0.09 -0.12 0.06 -0.05 -0.07 0.04 0.05 0.05 0.13 -0.07 -0.06 0.10 -0.03 -0.17 -0.07 -0.04 -0.20 -0.11 -0.15 -0.25 0.31 -0.15 0.28 0.26 -0.05 0.02 -0.06 -0.00 -0.03 0.00 -0.04 0.05 0.05 0.04 0.08 0.03 -0.06 0.11 0.05 -0.01 -0.03 0.04 -0.05 -0.00 0.03 0.05 0.23 0.18 0.10 -0.02 -0.01 -0.06 0.01 0.04 0.05 -0.01 -0.16 -0.01 0.11 -0.03 -0.04 0.01 -0.09 0.10 -0.05 -0.17 0.01 -0.02 -0.07 0.04 -0.10 0.01 0.12 -0.13 0.00 0.02 -0.09 -0.02 -0.04 -0.01 -0.09 -0.10 -0.08 0.04 0.00 -0.02 0.01 0.02 -0.08 -0.04 -0.01 0.00 0.10 0.03 -0.01 0.05 -0.08 0.21 -0.15 -0.07 -0.12 -0.02 -0.03 -0.01 -0.14 0.15 -0.15 0.15 0.07 -0.12 0.02 -0.19 -0.23 0.10 -0.18 -0.18 0.08 0.05 0.06 0.22 0.04 -0.10 -0.03 0.02 -0.05 0.06 0.07 -0.14 -0.07 -0.05 -0.17 0.23 0.02 0.21 0.22 -0.02 0.22 -0.04 -0.02 -0.14 -0.19 0.05 -0.08 0.19 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.02 0.01 0.00 0.01 0.01 0.01 -0.04 -0.03 -0.00 0.01 -0.01 -0.01 0.00 -0.01 0.02 -0.04 0.19 0.02 0.01 -0.05 0.02 -0.01 0.01 0.02 -0.02 0.05 -0.02 -0.01 0.02 0.01 -0.02 0.17 -0.02 -0.00 -0.16 -0.04 0.01 -0.15 -0.12 0.06 -0.11 0.02 0.01 0.00 0.01 -0.02 0.14 0.00 -0.04 -0.00 0.02 0.07 0.03 -0.02 0.03 0.08 0.11 0.03 -0.04 0.06 -0.02 0.03 0.03 -0.03 -0.02 -0.04 0.05 -0.47 -0.08 0.05 -0.42 0.03 0.03 -0.01 0.04 0.03 -0.01 -0.00 -0.00 -0.02 0.08 -0.13 -0.01 0.01 0.05 0.25 0.13 -0.18 -0.06 0.11 -0.03 0.13 0.05 0.18 0.09 0.01 0.07 -0.08 -0.02 -0.10 -0.01 0.04 0.04 0.08 0.03 -0.00 -0.01 -0.04 0.03 0.05 0.01 -0.03 -0.01 0.02 -0.09 -0.02 0.06 0.08 -0.02 -0.04 -0.00 0.05 -0.04 -0.04 0.03 0.03 0.07 -0.05 0.00 -0.06 0.07 0.00 0.08 -0.16 -0.05 0.02 0.04 0.03 0.05 -0.04 -0.02 0.00 0.02 -0.08 0.04 -0.05 0.04 0.06 -0.04 0.10 -0.09 0.17 -0.03 -0.00 0.00 -0.00 -0.06 0.04 -0.01 0.08 0.02 -0.01 -0.12 -0.04 0.08 -0.16 -0.08 -0.17 -0.12 0.09 -0.06 0.12 -0.21 -0.04 0.11 -0.05 -0.10 0.04 -0.10 0.08 0.04 -0.04 -0.13 -0.14 0.06 -0.13 -0.12 0.07 0.15 0.11 0.18 -0.07 0.16 -0.03 0.01 -0.00 -0.28 -0.16 0.31 0.13 -0.09 0.06 -0.20 -0.02 -0.34 -0.15 0.01 -0.01 0.12 0.07 0.10 -0.03 -0.02 -0.07 -0.10 -0.04 -0.08 -0.08 -0.00 0.03 0.07 0.05 0.13 -0.02 0.03 -0.06 0.02 0.18 0.06 0.06 -0.11 0.06 -0.01 -0.11 -0.02 -0.07 0.11 -0.02 0.08 0.10 -0.07 0.00 0.02 0.05 -0.13 0.02 -0.07 0.21 -0.09 0.06 -0.20 -0.05 -0.04 0.01 0.00 -0.11 -0.01 -0.06 -0.06 0.08 -0.14 0.02 -0.03 -0.03 -0.01 0.00 -0.03 0.08 -0.02 -0.01 0.02 0.03 0.03 0.01 -0.01 0.18 -0.24 0.05 -0.02 -0.10 0.01 -0.07 0.09 -0.20 -0.07 0.05 0.02 -0.02 -0.07 -0.24 0.01 -0.11 0.26 -0.17 -0.15 0.05 -0.13 -0.10 0.09 0.14 0.12 0.19 0.10 -0.09 -0.08 0.02 0.12 0.22 0.12 -0.02 0.03 0.23 0.04 0.02 -0.01 -0.02 -0.03 -0.09 0.10 0.23 0.07 0.17 -0.17 0.01 -0.20 -0.03 0.03 0.04 0.01 0.02 -0.03 -0.05 0.02 -0.01 0.02 -0.04 0.09 0.00 -0.07 0.08 -0.03 0.02 -0.01 0.02 0.08 0.03 0.03 -0.06 0.01 -0.01 -0.09 0.04 0.03 0.02 0.06 -0.09 -0.01 -0.01 -0.05 0.02 -0.07 0.14 0.01 -0.10 -0.03 0.01 -0.14 -0.04 -0.04 -0.16 -0.07 0.15 -0.08 0.12 0.02 0.02 0.00 0.01 0.15 0.05 -0.00 0.03 -0.01 -0.03 -0.10 -0.01 -0.07 0.03 -0.10 -0.17 0.04 0.01 0.06 -0.01 -0.02 0.06 0.06 -0.16 -0.05 -0.19 0.01 -0.03 -0.15 -0.22 -0.00 -0.05 0.04 -0.02 -0.04 0.01 0.10 0.08 0.09 -0.11 0.15 0.03 -0.01 -0.09 -0.33 -0.19 0.21 0.06 -0.26 -0.02 -0.12 0.03 -0.19 -0.03 0.07 -0.10 -0.07 -0.00 -0.02 0.07 -0.06 0.06 -0.06 -0.05 -0.00 0.02 0.07 -0.04 -0.01 -0.03 0.04 0.04 0.03 0.06 0.04 -0.04 0.07 -0.01 0.10 -0.02 -0.11 -0.04 0.03 -0.11 -0.02 -0.10 0.19 -0.07 0.05 0.00 0.03 0.08 -0.13 0.09 -0.05 0.01 -0.10 -0.07 0.05 0.02 0.03 0.23 0.09 0.03 -0.03 -0.13 -0.01 0.00 0.05 -0.04 0.05 0.05 0.04 0.00 -0.00 -0.02 -0.05 -0.00 0.02 -0.00 -0.01 -0.06 0.01 -0.04 0.00 -0.04 -0.12 0.06 -0.02 0.09 -0.01 -0.03 0.06 0.05 -0.22 0.12 0.12 -0.38 -0.28 0.10 -0.35 0.00 -0.06 0.06 -0.04 -0.07 0.02 0.18 0.13 0.14 -0.06 0.08 0.01 -0.00 -0.04 -0.16 -0.11 0.12 0.04 -0.21 -0.03 -0.07 0.11 -0.09 0.03 -0.07 -0.11 -0.08 -0.06 0.16 -0.03 -0.05 -0.04 0.13 -0.04 -0.11 -0.01 -0.05 0.10 0.06 -0.03 0.04 -0.05 -0.03 -0.07 0.03 -0.09 -0.02 -0.07 -0.04 0.05 -0.02 -0.06 -0.04 0.00 -0.01 0.04 0.03 -0.13 0.08 0.00 -0.02 -0.04 0.08 0.09 0.03 0.21 0.06 0.02 -0.18 0.21 -0.03 0.03 0.12 0.01 -0.04 0.17 -0.03 -0.04 0.08 -0.01 0.02 -0.00 -0.01 0.00 0.16 0.01 -0.02 0.01 -0.01 -0.03 -0.02 -0.01 0.00 -0.19 0.18 0.05 0.03 0.11 0.01 0.05 -0.05 0.11 0.03 -0.04 -0.02 0.01 0.01 -0.32 0.17 -0.03 -0.00 0.08 0.07 -0.02 0.06 0.05 -0.05 -0.11 -0.09 -0.11 -0.09 0.09 0.07 -0.02 -0.11 -0.20 -0.13 0.03 -0.03 -0.39 -0.03 -0.08 0.27 0.01 0.10 0.04 -0.06 0.03 0.07 0.10 0.02 -0.11 0.02 -0.13 0.07 0.06 0.02 -0.04 0.03 0.03 0.02 -0.08 0.00 -0.01 -0.05 -0.01 0.02 -0.03 -0.02 -0.02 -0.02 0.08 0.00 -0.03 0.05 0.01 0.09 -0.06 0.04 -0.04 0.00 -0.01 -0.03 0.05 -0.10 0.05 -0.13 0.07 0.05 -0.03 0.03 -0.10 0.40 -0.14 -0.02 -0.07 0.11 0.02 -0.09 -0.02 0.01 -0.01 -0.02 -0.02 -0.00 -0.01 0.02 -0.05 0.00 -0.00 0.01 0.01 0.02 -0.00 0.03 -0.01 0.00 0.06 -0.05 0.02 -0.03 0.02 0.00 -0.02 -0.02 0.09 -0.25 -0.02 -0.39 0.14 0.06 -0.57 -0.00 0.02 -0.02 0.01 0.02 -0.01 -0.07 -0.05 -0.05 0.03 -0.03 -0.01 0.00 0.02 0.08 0.05 -0.04 -0.01 0.14 0.01 0.03 -0.10 0.02 -0.03 -0.01 -0.06 -0.06 -0.01 0.08 -0.02 0.00 -0.02 0.09 0.01 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.02 0.01 0.01 0.01 -0.00 0.01 0.01 0.00 0.00 -0.06 -0.01 0.02 0.06 -0.03 -0.01 0.01 0.03 -0.05 -0.03 0.04 -0.02 -0.03 -0.04 0.01 0.06 0.00 -0.01 -0.02 0.05 0.01 -0.03 -0.05 -0.00 -0.01 -0.01 0.01 0.02 0.02 -0.00 0.08 0.00 -0.01 -0.01 0.01 0.03 0.01 -0.02 0.01 0.09 -0.04 -0.15 -0.07 -0.06 -0.02 0.03 -0.01 -0.01 0.02 0.02 -0.08 -0.07 0.01 0.06 -0.10 -0.02 0.00 0.00 -0.02 0.02 -0.02 -0.03 0.01 0.08 0.05 0.06 0.09 -0.08 -0.10 0.03 0.11 0.16 0.13 0.03 0.06 0.60 -0.01 0.15 -0.60 -0.03 -0.18 0.00 -0.02 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.08 -0.14 0.11 -0.07 -0.19 0.07 -0.13 -0.12 -0.14 0.16 -0.06 -0.13 0.01 -0.03 -0.03 0.05 0.09 0.09 -0.11 0.09 0.01 0.02 0.26 0.26 0.01 -0.01 0.01 -0.00 0.00 -0.01 0.12 0.33 -0.21 -0.17 0.28 0.00 -0.00 -0.07 -0.03 0.13 -0.12 -0.01 -0.13 -0.13 0.02 0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.07 0.05 -0.01 0.02 0.00 0.01 -0.01 -0.02 -0.01 -0.00 0.03 -0.25 0.32 0.03 -0.22 0.09 0.01 -0.01 0.01 -0.02 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.01 0.02 -0.01 -0.02 -0.01 -0.03 -0.02 -0.03 -0.15 0.01 -0.04 0.15 0.02 0.05 -0.00 -0.07 -0.07 -0.00 0.10 -0.03 0.02 -0.03 0.10 0.03 0.05 -0.03 0.04 -0.00 0.01 0.05 -0.02 0.01 0.02 0.02 0.04 0.07 -0.01 0.04 -0.09 -0.02 0.08 -0.08 0.01 -0.11 0.01 -0.04 0.02 0.05 -0.05 0.03 0.02 0.00 -0.03 -0.08 -0.01 -0.12 -0.01 -0.05 0.08 0.00 0.01 -0.02 -0.08 0.03 0.02 -0.03 -0.00 0.02 -0.04 0.03 -0.03 0.01 0.01 -0.01 0.07 0.00 -0.01 0.01 -0.00 -0.02 -0.00 0.04 -0.01 0.05 -0.09 0.17 0.11 -0.04 0.03 -0.08 0.04 -0.11 -0.02 0.04 0.10 -0.07 -0.00 0.20 -0.10 0.04 -0.08 -0.10 -0.05 -0.01 -0.01 0.03 0.06 0.04 0.07 0.06 -0.05 0.04 0.08 -0.03 -0.06 -0.05 -0.07 -0.07 -0.07 -0.50 0.05 -0.14 0.60 0.03 0.16 0.03 -0.07 -0.07 -0.01 0.02 0.00 -0.00 -0.00 0.04 0.02 -0.07 -0.03 -0.06 -0.08 -0.08 0.00 0.03 -0.07 -0.01 0.05 -0.12 0.05 0.03 0.07 -0.12 0.08 0.10 0.24 0.04 0.26 -0.02 -0.02 -0.27 0.02 -0.03 0.02 0.03 -0.02 -0.01 0.08 -0.02 0.15 -0.12 -0.00 0.07 0.00 0.05 0.12 0.11 0.02 -0.07 -0.24 -0.04 -0.04 -0.02 0.02 -0.01 -0.00 -0.01 -0.01 0.03 0.02 -0.00 0.01 -0.01 -0.01 -0.00 0.03 -0.01 0.03 -0.07 0.08 0.04 -0.02 0.01 -0.17 0.04 -0.15 0.01 0.10 0.20 0.16 0.09 -0.30 -0.35 0.02 -0.04 -0.17 -0.05 -0.05 0.04 0.12 0.09 -0.04 0.05 0.03 -0.02 0.01 0.03 -0.01 -0.03 -0.03 -0.02 -0.04 -0.03 -0.20 0.03 -0.06 0.26 0.02 0.06 -0.00 -0.02 -0.02 0.01 0.05 -0.02 0.00 -0.01 0.02 -0.05 0.05 0.03 -0.07 0.03 -0.05 -0.02 -0.01 0.08 -0.06 -0.01 -0.06 0.02 -0.04 0.02 0.19 -0.09 -0.17 0.19 -0.03 0.21 -0.03 -0.00 0.17 0.06 -0.07 0.01 0.00 0.03 -0.06 -0.09 -0.00 -0.03 -0.05 0.06 -0.21 -0.01 -0.02 -0.01 -0.14 0.06 0.06 -0.00 -0.05 -0.01 -0.03 0.02 -0.02 0.02 0.03 -0.00 0.02 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.02 0.04 -0.09 0.14 0.14 -0.07 0.02 0.01 0.03 -0.05 -0.03 -0.01 -0.05 -0.22 0.02 0.04 0.05 -0.12 0.36 0.02 -0.03 0.04 -0.05 -0.06 0.02 0.13 0.08 0.08 -0.04 0.03 0.07 -0.02 -0.02 0.00 -0.05 -0.05 -0.05 -0.35 0.04 -0.11 0.46 -0.00 0.11 -0.00 -0.02 -0.02 0.02 0.07 -0.02 0.03 -0.02 0.06 -0.07 0.01 0.04 -0.02 -0.11 0.07 -0.05 0.02 0.06 0.11 0.02 -0.05 0.04 0.03 0.01 0.24 -0.06 -0.22 -0.14 0.09 -0.07 -0.01 0.11 -0.20 0.02 -0.02 0.03 0.03 -0.06 0.05 -0.03 -0.03 0.18 0.00 0.08 0.17 -0.05 -0.05 -0.02 -0.10 -0.03 0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.00 -0.02 -0.04 -0.00 0.01 -0.00 -0.01 0.01 -0.02 -0.02 0.01 0.02 0.00 0.02 -0.02 0.02 -0.00 -0.03 0.04 -0.25 0.10 -0.21 0.03 0.15 0.34 -0.22 -0.03 -0.30 0.08 -0.03 -0.25 -0.22 -0.02 -0.10 0.10 0.22 0.11 -0.18 -0.02 -0.06 0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.02 -0.03 -0.03 0.03 0.03 0.01 -0.03 0.03 -0.01 -0.02 0.05 0.05 -0.01 -0.06 0.02 -0.02 0.02 -0.06 0.04 -0.09 0.09 0.06 0.10 -0.04 -0.09 -0.00 -0.09 -0.08 -0.02 0.09 0.02 -0.01 0.04 0.08 0.09 0.00 0.02 -0.08 -0.07 -0.06 0.01 -0.01 0.02 -0.04 0.04 0.05 -0.04 -0.05 -0.00 0.13 0.02 0.02 -0.11 0.01 0.07 -0.01 -0.01 -0.03 0.11 0.01 0.00 -0.11 -0.01 -0.01 0.02 -0.01 0.03 0.00 -0.01 -0.01 -0.01 0.00 0.01 -0.02 -0.03 0.00 0.03 -0.01 0.03 -0.05 0.05 0.03 -0.06 0.06 -0.34 0.08 -0.33 0.04 0.24 0.35 -0.15 0.04 0.02 -0.09 -0.06 -0.06 -0.35 -0.10 -0.10 0.13 0.29 0.23 -0.04 0.16 0.09 0.00 -0.02 -0.01 -0.00 -0.03 -0.02 0.01 -0.05 -0.05 -0.06 0.04 -0.03 0.10 0.03 0.02 0.01 -0.01 -0.01 0.00 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.04 -0.04 -0.02 -0.01 0.00 0.04 -0.01 0.04 0.01 -0.00 -0.02 -0.02 -0.01 -0.02 -0.05 -0.04 0.01 0.02 0.01 0.03 0.02 -0.02 0.09 -0.09 0.06 0.02 0.05 -0.06 -0.02 0.01 -0.04 -0.05 -0.01 0.03 -0.05 -0.01 0.01 0.00 0.02 -0.03 0.00 0.01 0.04 0.01 0.03 0.00 0.01 0.03 -0.02 0.00 -0.00 0.00 0.00 0.01 -0.03 -0.03 0.00 0.01 0.00 -0.08 0.06 -0.06 -0.11 0.03 0.04 -0.35 0.05 -0.30 0.08 0.26 0.38 0.08 -0.01 0.05 0.04 0.02 0.08 -0.36 -0.06 -0.14 0.19 0.36 0.22 -0.14 0.11 0.02 0.01 -0.02 -0.05 0.02 -0.02 -0.05 0.01 0.01 -0.01 0.13 -0.01 0.05 -0.20 0.04 -0.04 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.10 -0.05 0.22 -0.02 0.05 -0.04 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.03 0.08 0.04 0.00 0.04 -0.01 -0.00 -0.00 -0.00 0.06 -0.17 -0.19 0.01 0.15 0.00 -0.00 -0.16 0.05 -0.26 -0.23 0.37 0.12 0.03 0.04 -0.09 -0.12 -0.13 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.15 -0.00 0.09 -0.13 -0.21 -0.08 0.18 0.03 0.06 0.04 -0.14 -0.22 0.06 -0.18 -0.24 0.05 -0.17 -0.20 0.15 0.22 -0.01 -0.15 0.15 -0.06 -0.06 0.08 0.09 -0.05 -0.10 0.03 -0.07 0.03 -0.11 -0.06 0.06 -0.11 -0.12 -0.12 0.11 0.08 -0.03 0.09 0.12 0.07 -0.10 -0.10 -0.06 0.11 -0.10 -0.10 0.01 -0.11 0.15 0.04 -0.11 -0.03 -0.04 0.06 -0.12 -0.01 -0.03 0.01 -0.10 0.00 0.04 0.04 0.02 -0.05 -0.02 0.27 -0.00 -0.03 0.07 0.17 -0.00 0.11 -0.14 -0.03 -0.00 0.01 -0.03 0.10 0.08 -0.01 0.10 -0.02 0.00 -0.00 0.04 0.01 0.00 0.02 -0.01 -0.08 0.10 0.15 0.27 -0.02 -0.05 -0.17 -0.14 -0.04 -0.04 0.02 -0.08 0.01 0.11 0.11 0.04 -0.09 -0.16 -0.10 -0.11 0.05 -0.01 0.02 0.14 0.29 0.27 0.23 -0.01 0.02 0.12 -0.04 0.03 0.12 0.02 -0.10 -0.07 -0.02 0.04 -0.03 0.08 -0.01 0.00 0.01 -0.02 -0.02 0.02 0.04 -0.01 0.02 -0.01 0.03 0.06 -0.05 0.08 -0.02 -0.02 0.02 -0.06 0.05 -0.09 0.03 0.02 -0.02 -0.08 -0.08 0.10 0.05 0.10 0.02 -0.01 0.03 0.02 -0.03 -0.09 -0.03 -0.06 -0.07 -0.03 -0.06 -0.02 -0.09 -0.02 -0.08 -0.02 0.05 -0.01 -0.01 -0.10 -0.02 0.01 -0.01 -0.11 0.01 0.08 0.15 0.00 0.03 -0.00 -0.03 0.11 0.11 -0.01 -0.04 -0.02 -0.01 0.00 0.05 0.02 0.02 0.01 -0.01 -0.24 0.17 0.21 0.29 0.06 -0.08 -0.18 -0.16 -0.04 -0.12 -0.07 -0.05 0.02 -0.06 -0.12 0.18 0.10 0.07 -0.06 -0.11 0.08 -0.04 -0.02 0.15 0.37 0.31 0.27 -0.03 0.05 0.17 -0.04 0.01 0.10 0.01 -0.10 -0.07 -0.01 -0.00 -0.01 -0.15 0.03 -0.05 0.01 -0.01 -0.01 0.01 0.01 -0.01 -0.02 0.01 -0.03 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.02 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.05 0.02 -0.01 0.06 0.01 -0.02 0.09 -0.01 0.02 -0.11 -0.02 0.03 -0.14 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.05 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.07 -0.09 0.59 0.11 -0.13 0.74 -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 0.01 0.00 0.01 -0.01 0.00 0.02 0.00 0.01 0.01 -0.02 -0.02 -0.00 -0.01 0.00 0.01 -0.00 0.01 -0.07 0.05 -0.09 0.09 0.08 -0.07 0.06 -0.06 0.10 -0.09 -0.09 0.08 -0.04 -0.02 0.05 -0.03 -0.11 -0.05 0.05 -0.12 -0.07 -0.04 0.19 -0.04 -0.04 -0.14 -0.02 -0.03 -0.01 -0.02 0.07 0.12 0.05 -0.04 0.12 0.09 -0.03 0.01 0.01 0.09 -0.09 -0.02 -0.05 0.01 -0.00 0.03 0.01 -0.03 0.04 0.05 -0.02 -0.02 0.03 0.00 0.02 0.06 0.00 0.04 0.02 0.01 -0.25 0.12 0.35 0.40 0.03 -0.07 -0.10 -0.06 -0.01 -0.06 -0.04 -0.02 0.09 -0.09 -0.06 0.00 -0.02 0.02 -0.02 -0.07 0.05 -0.07 -0.06 0.05 0.20 0.15 0.14 -0.05 0.08 0.25 -0.07 -0.03 0.10 0.00 -0.18 -0.14 -0.08 0.07 -0.06 -0.27 -0.02 -0.11 0.00 -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 0.01 -0.00 -0.01 0.01 -0.02 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.02 0.01 -0.00 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.00 0.01 0.01 -0.01 0.00 -0.00 0.02 -0.02 0.00 0.00 0.02 -0.00 0.03 -0.00 0.02 0.01 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.16 0.01 -0.02 0.00 0.03 -0.03 0.02 0.00 -0.02 -0.03 -0.03 0.00 0.00 0.01 -0.02 0.01 -0.01 -0.06 0.02 0.01 0.02 -0.01 -0.01 0.00 0.01 0.02 0.02 0.02 0.03 0.02 -0.02 0.02 0.02 -0.00 -0.04 -0.04 -0.02 -0.01 -0.01 0.70 0.06 0.15 0.63 -0.10 0.16 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.02 0.02 -0.01 0.02 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.05 -0.01 0.01 -0.04 -0.01 -0.00 0.01 -0.02 0.01 -0.13 0.02 -0.00 0.11 0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.02 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 0.10 -0.12 0.75 -0.07 0.11 -0.60 -0.00 -0.01 0.01 -0.00 -0.00 0.01 0.02 0.01 0.01 -0.01 0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.05 -0.01 0.02 0.03 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.04 0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.02 -0.02 0.02 0.05 0.07 -0.05 -0.05 -0.01 0.01 0.02 0.01 -0.00 0.02 0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.05 0.05 0.05 0.00 -0.00 0.00 -0.00 -0.03 0.01 0.06 0.02 -0.03 -0.11 0.14 -0.07 -0.21 -0.25 -0.10 0.15 -0.07 -0.04 -0.03 -0.10 -0.10 0.02 -0.01 -0.01 -0.03 0.02 -0.00 -0.01 0.04 -0.02 0.06 -0.03 -0.03 0.05 0.17 0.11 0.10 0.03 -0.02 -0.14 0.04 0.10 -0.01 -0.01 0.22 0.19 -0.09 -0.49 0.23 0.10 0.49 0.18 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.07 0.00 -0.01 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.06 0.02 -0.01 0.16 0.06 -0.03 -0.08 -0.05 -0.01 0.01 0.02 0.01 -0.00 0.02 0.01 -0.02 -0.00 0.00 0.04 -0.06 -0.01 0.03 0.05 0.01 -0.07 0.01 0.06 0.07 0.03 0.02 -0.01 0.00 -0.00 -0.04 -0.08 -0.04 0.01 0.01 0.09 0.25 0.01 -0.38 -0.14 -0.06 0.00 -0.12 -0.15 0.04 0.01 0.01 -0.09 0.05 -0.06 -0.01 0.05 0.05 -0.03 -0.03 -0.00 0.00 0.10 0.12 0.10 0.06 0.10 0.07 0.12 -0.20 -0.32 0.07 0.09 0.00 0.08 0.09 0.08 -0.30 0.32 -0.23 0.11 -0.34 -0.06 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.13 -0.05 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.11 0.01 -0.02 -0.10 0.14 -0.09 -0.07 -0.14 0.04 -0.00 0.00 -0.01 -0.00 0.03 0.01 0.01 -0.01 0.00 -0.06 0.09 0.02 -0.05 -0.09 -0.01 -0.00 -0.00 0.03 0.05 0.11 -0.01 0.00 -0.00 -0.00 0.02 -0.03 -0.00 -0.02 -0.01 0.06 -0.08 0.09 -0.05 -0.04 0.20 -0.16 -0.13 -0.02 -0.09 -0.33 -0.37 0.20 -0.08 0.09 -0.00 -0.04 -0.10 0.00 0.14 -0.05 0.16 -0.14 -0.18 0.03 0.36 0.16 0.18 -0.02 0.03 -0.02 0.01 -0.06 -0.10 -0.04 0.04 0.02 0.10 0.20 -0.07 -0.06 -0.25 -0.07 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.06 -0.09 0.03 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 -0.02 0.01 0.02 -0.02 -0.01 -0.02 0.01 -0.01 0.05 -0.00 -0.12 0.08 0.01 0.08 -0.02 -0.14 0.11 0.14 0.27 0.02 -0.09 0.02 -0.01 0.03 0.04 0.03 -0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.02 -0.05 -0.04 -0.02 -0.03 -0.02 -0.00 -0.01 0.01 0.01 -0.02 0.02 -0.37 0.15 -0.07 -0.43 -0.15 0.48 0.40 0.04 0.06 0.01 -0.05 0.18 0.01 0.03 -0.07 -0.13 0.01 0.06 -0.07 -0.12 0.05 -0.21 0.01 -0.00 0.01 0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.02 0.01 0.01 -0.00 0.01 -0.01 0.00 0.01 0.01 -0.01 0.00 0.02 0.04 -0.02 -0.02 -0.00 -0.02 -0.04 -0.01 -0.02 0.03 0.01 -0.02 0.03 -0.13 -0.01 -0.04 0.04 0.00 0.02 0.06 0.01 -0.01 -0.01 0.01 0.01 0.01 0.17 -0.07 0.73 -0.00 0.05 -0.03 -0.00 -0.03 0.01 0.06 -0.04 -0.07 -0.11 -0.00 0.04 -0.02 -0.01 -0.01 -0.03 -0.03 0.01 -0.02 0.01 -0.23 -0.05 0.08 -0.30 0.03 0.02 0.01 0.02 0.01 0.01 0.01 0.00 0.00 0.01 -0.01 0.14 -0.06 0.03 0.17 0.07 -0.19 -0.16 -0.02 -0.03 -0.01 0.02 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -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 -0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 0.02 -0.08 -0.05 -0.02 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.01 0.00 -0.12 0.00 -0.04 0.05 0.01 0.06 -0.00 0.01 0.00 0.14 0.00 0.03 0.02 -0.01 0.00 0.12 -0.14 0.04 -0.10 -0.03 0.01 -0.05 -0.06 -0.00 -0.02 -0.01 -0.09 0.01 -0.01 0.00 -0.01 0.01 0.00 0.08 0.12 -0.01 0.14 0.14 0.02 -0.08 -0.03 -0.04 -0.26 0.40 0.31 -0.05 -0.40 -0.41 -0.33 0.02 -0.05 0.13 -0.02 0.04 -0.15 0.01 -0.04 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.03 0.07 0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 0.03 0.00 0.00 -0.03 -0.07 -0.01 -0.12 -0.08 -0.13 -0.00 -0.04 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 -0.01 0.03 0.00 -0.01 -0.03 -0.00 0.07 0.00 0.02 0.05 0.02 0.17 0.00 0.02 -0.00 -0.06 -0.01 -0.00 -0.00 0.02 -0.02 -0.11 0.01 0.18 0.15 -0.00 -0.02 -0.03 0.03 -0.18 -0.11 -0.04 -0.10 0.04 0.05 0.01 0.02 -0.05 -0.01 0.34 0.41 0.00 0.32 0.24 -0.11 -0.26 -0.26 -0.22 0.10 -0.17 -0.16 0.04 0.16 0.13 0.13 0.03 0.06 -0.03 -0.00 0.00 0.02 0.09 0.02 0.08 -0.17 -0.13 -0.07 -0.23 0.05 0.03 -0.06 0.02 0.01 -0.00 0.02 -0.04 -0.01 0.04 -0.01 0.01 -0.01 0.02 0.03 -0.02 0.00 0.03 -0.04 0.01 0.00 -0.01 -0.02 0.02 -0.00 -0.01 0.04 0.02 0.01 -0.02 0.00 0.01 -0.02 0.06 -0.06 -0.03 -0.00 0.09 -0.10 -0.05 0.02 0.06 0.01 -0.05 -0.06 -0.02 0.06 -0.08 -0.01 0.01 0.00 0.00 -0.00 0.01 -0.04 -0.08 0.84 0.10 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.04 0.03 -0.02 0.01 -0.02 -0.01 0.03 -0.01 -0.03 0.06 -0.10 -0.11 0.08 -0.01 -0.04 0.01 -0.07 -0.11 0.02 -0.09 -0.07 0.04 0.11 0.09 0.07 0.02 -0.03 -0.02 0.01 0.03 0.02 0.02 0.00 0.01 -0.01 -0.00 0.00 0.01 0.01 0.00 -0.04 0.03 0.04 -0.04 -0.06 0.02 -0.04 0.01 -0.03 0.01 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.03 -0.03 0.04 0.02 0.01 -0.01 0.02 -0.02 0.00 -0.06 -0.01 -0.00 -0.01 0.04 -0.02 0.07 -0.04 -0.05 -0.05 -0.03 -0.00 -0.08 0.03 0.03 0.13 0.03 -0.01 -0.02 -0.15 -0.02 0.00 0.14 0.02 -0.01 -0.00 -0.01 -0.05 0.03 0.03 0.20 0.03 -0.06 0.01 -0.00 0.01 -0.00 -0.00 0.01 0.02 -0.00 -0.05 -0.04 0.04 -0.03 0.07 0.24 -0.26 -0.08 -0.04 0.23 -0.39 -0.39 0.01 -0.29 0.30 0.10 0.23 0.12 0.08 -0.08 -0.14 -0.17 0.03 -0.15 -0.08 -0.02 0.03 0.01 0.00 -0.02 -0.03 -0.02 0.02 0.01 0.00 0.03 -0.01 0.00 -0.05 -0.01 0.03 -0.03 -0.03 0.03 0.04 -0.02 0.03 -0.01 0.02 -0.04 0.00 -0.04 -0.03 -0.01 0.02 0.02 -0.04 0.03 0.01 0.02 -0.01 0.01 -0.11 0.12 -0.01 -0.02 -0.00 -0.01 0.02 0.01 -0.09 -0.03 -0.01 -0.01 0.08 -0.02 0.12 -0.01 -0.13 0.07 0.19 0.03 0.06 -0.11 -0.04 -0.07 -0.02 0.00 0.03 0.01 -0.00 0.05 0.01 -0.00 -0.04 -0.00 -0.03 -0.07 0.03 0.07 -0.18 -0.00 0.06 0.02 -0.00 0.01 -0.00 -0.01 0.02 0.03 0.07 -0.15 -0.07 0.04 -0.02 0.12 0.33 -0.38 -0.05 0.03 0.25 -0.07 -0.04 -0.01 0.10 -0.01 -0.04 0.34 0.24 0.08 -0.04 -0.15 -0.27 -0.04 -0.27 -0.17 -0.04 0.07 0.04 -0.00 -0.05 -0.06 -0.06 0.02 0.01 0.01 0.04 -0.02 0.01 -0.09 -0.01 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 0.02 -0.00 0.02 0.03 0.01 -0.03 -0.01 0.03 -0.02 -0.03 -0.05 0.02 -0.05 -0.14 0.12 -0.00 0.01 0.01 0.01 -0.03 -0.02 0.00 -0.03 -0.03 0.00 0.07 -0.01 0.05 0.09 -0.09 -0.03 -0.14 -0.02 -0.07 0.22 0.08 -0.00 -0.02 0.00 -0.01 0.09 0.01 0.03 -0.08 -0.02 -0.05 0.00 -0.02 -0.02 -0.03 0.02 0.06 0.07 -0.01 0.03 0.00 0.00 0.00 -0.02 0.01 0.01 0.16 -0.28 -0.07 -0.02 0.05 0.10 0.06 -0.03 0.06 0.12 -0.05 0.29 0.27 -0.00 0.56 -0.35 -0.13 0.02 0.07 -0.04 0.05 0.03 -0.07 -0.10 -0.09 -0.07 -0.04 0.07 0.05 -0.01 -0.07 -0.05 -0.07 -0.00 -0.02 -0.00 0.00 -0.01 0.02 -0.07 -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 0.00 -0.01 0.01 -0.02 0.02 -0.00 -0.01 0.00 0.04 -0.12 0.07 -0.00 -0.01 -0.01 -0.01 0.02 0.01 0.13 -0.04 -0.04 -0.05 0.06 -0.02 -0.08 0.13 -0.05 0.03 0.11 0.02 0.03 -0.02 -0.01 0.01 -0.02 -0.00 -0.04 -0.01 0.01 -0.04 0.03 0.01 -0.01 -0.00 0.01 0.06 -0.08 0.02 0.02 0.03 0.00 0.01 0.00 -0.01 -0.00 -0.01 0.00 -0.05 0.09 -0.09 -0.03 0.02 0.01 0.02 -0.21 0.27 -0.02 -0.02 -0.36 -0.45 -0.24 -0.00 -0.21 0.12 0.04 -0.21 0.02 -0.17 0.25 0.29 0.13 -0.23 0.04 -0.01 -0.00 0.01 0.02 -0.01 -0.02 0.00 -0.00 -0.02 -0.03 0.01 -0.02 0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.02 0.02 -0.04 -0.01 0.00 0.01 0.01 -0.02 -0.00 -0.06 -0.12 -0.01 -0.01 0.01 0.02 -0.02 -0.00 0.03 0.06 0.04 0.00 -0.10 0.04 0.03 0.01 0.01 -0.00 0.00 0.02 0.00 0.04 0.03 0.00 0.04 -0.01 -0.03 0.02 -0.01 -0.02 -0.02 0.01 0.01 -0.02 -0.00 0.01 -0.00 0.02 0.01 0.14 -0.40 0.36 -0.16 0.21 -0.22 0.11 0.09 0.01 -0.02 -0.03 -0.03 -0.36 -0.18 0.02 0.51 -0.20 -0.10 -0.07 -0.04 -0.03 0.01 0.03 0.07 -0.03 0.06 0.02 0.00 -0.01 -0.01 0.02 0.05 0.01 0.03 0.05 0.05 0.02 0.09 -0.04 -0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.08 0.01 0.01 0.00 -0.01 -0.01 0.02 0.00 -0.04 0.08 0.00 -0.00 0.02 0.05 -0.01 0.04 -0.02 -0.06 -0.02 0.00 0.05 -0.02 -0.01 -0.01 -0.01 -0.00 0.01 -0.03 -0.01 0.00 -0.01 -0.00 0.05 -0.03 -0.09 0.02 -0.03 0.00 0.01 -0.00 -0.00 -0.02 -0.00 0.03 -0.01 0.03 0.03 0.15 -0.35 0.28 -0.27 0.33 -0.32 0.11 0.10 -0.02 -0.10 -0.10 -0.05 0.41 0.20 -0.03 -0.27 0.13 0.05 -0.07 0.01 -0.06 0.06 0.06 0.04 -0.07 0.03 0.00 -0.02 0.02 -0.01 0.04 0.07 0.00 0.01 0.11 0.11 0.03 0.18 -0.08 -0.01 -0.07 -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 -0.04 -0.00 0.04 -0.00 0.00 -0.00 0.01 0.05 -0.01 0.09 0.01 0.02 0.00 0.00 0.01 0.03 -0.06 -0.03 -0.11 0.06 0.01 -0.03 0.04 -0.05 -0.05 0.03 0.02 -0.00 -0.04 -0.01 -0.06 -0.02 0.01 0.04 0.05 0.00 -0.00 -0.03 -0.00 0.06 -0.01 -0.01 0.00 0.02 -0.01 0.05 -0.06 -0.02 -0.05 -0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.04 0.07 -0.07 0.20 -0.32 0.36 0.38 0.37 -0.03 -0.29 -0.34 -0.05 0.13 0.03 0.01 0.00 0.02 0.01 -0.17 -0.07 -0.11 0.13 0.16 0.16 -0.09 0.09 0.04 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.06 0.03 -0.00 -0.09 -0.02 -0.01 0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.02 0.01 0.01 0.02 -0.00 0.03 -0.02 0.00 0.01 0.01 -0.00 0.01 -0.01 -0.00 -0.04 -0.01 0.00 0.02 0.01 -0.07 -0.00 0.00 0.00 -0.03 0.07 0.01 0.01 -0.05 -0.01 -0.09 -0.03 0.01 0.01 -0.02 -0.01 -0.00 0.02 0.01 -0.07 0.01 0.25 0.02 -0.02 -0.00 0.12 0.02 -0.02 0.02 0.01 -0.06 0.02 0.00 -0.09 0.04 -0.06 0.05 -0.00 0.32 -0.39 0.14 0.17 -0.05 -0.12 -0.15 0.01 0.33 0.17 -0.02 0.19 -0.07 -0.04 -0.05 -0.02 -0.04 0.04 0.04 0.04 -0.03 0.02 0.01 0.09 -0.11 -0.01 -0.08 -0.13 -0.04 0.04 -0.23 -0.20 -0.03 -0.23 0.10 -0.01 0.35 0.09 -0.02 0.01 0.02 -0.03 -0.03 0.01 -0.02 0.00 -0.01 -0.02 -0.00 -0.02 -0.03 -0.00 0.03 0.01 -0.04 0.02 0.01 0.05 -0.01 0.02 0.04 -0.01 0.02 0.02 -0.01 0.02 -0.04 -0.01 0.02 -0.04 -0.00 -0.03 0.01 0.02 0.01 -0.00 0.01 0.00 0.13 0.02 0.02 -0.09 -0.03 -0.20 -0.03 0.02 -0.01 -0.01 -0.00 -0.04 0.04 0.02 0.05 0.00 -0.15 -0.00 0.00 0.01 0.25 0.03 -0.04 -0.01 -0.01 0.04 -0.02 -0.01 0.05 -0.04 0.05 -0.03 0.08 -0.34 0.40 -0.13 -0.12 0.03 -0.03 -0.05 0.01 0.32 0.18 -0.02 0.42 -0.20 -0.10 0.02 0.01 0.01 -0.00 -0.01 -0.02 -0.00 -0.02 -0.01 -0.06 0.07 0.01 0.05 0.09 0.03 -0.02 0.14 0.12 0.01 0.11 -0.05 0.00 -0.25 -0.07 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.00 0.02 -0.08 0.00 0.08 -0.01 0.05 -0.03 0.04 0.15 -0.03 -0.01 -0.09 0.02 -0.03 -0.05 -0.00 0.06 -0.16 -0.06 0.06 0.21 -0.00 0.00 0.02 0.01 0.01 0.02 -0.03 0.16 -0.08 -0.01 -0.13 -0.13 0.00 -0.06 0.20 0.03 -0.12 -0.06 0.01 0.10 -0.09 -0.02 -0.01 -0.01 0.02 -0.03 0.03 0.03 0.03 -0.04 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.08 -0.12 0.02 -0.11 0.22 -0.22 -0.34 -0.43 0.14 0.26 0.32 -0.07 -0.10 -0.04 0.02 0.10 -0.10 0.00 0.10 0.09 0.04 -0.04 -0.07 -0.12 0.02 -0.05 -0.01 0.02 -0.02 -0.00 -0.01 -0.02 -0.01 0.01 -0.02 -0.02 -0.01 0.01 -0.01 -0.00 0.05 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 0.02 0.00 -0.01 0.01 0.01 0.02 -0.00 0.05 -0.03 0.00 0.01 0.01 -0.00 0.02 -0.04 -0.03 -0.06 -0.04 -0.01 -0.02 0.09 -0.10 -0.00 0.00 -0.00 -0.06 0.02 0.01 0.01 0.06 0.01 0.04 -0.06 -0.01 0.03 -0.00 -0.00 0.00 0.02 0.00 0.01 0.02 0.05 -0.02 0.03 0.02 -0.03 0.01 0.01 -0.00 -0.00 -0.02 -0.00 -0.01 -0.01 0.13 -0.40 0.40 0.08 -0.27 0.28 -0.27 -0.34 0.13 0.23 0.26 -0.08 0.18 0.08 -0.01 -0.15 0.10 0.03 0.05 0.05 0.03 -0.06 -0.09 -0.06 -0.02 -0.02 -0.02 0.02 -0.03 0.01 -0.00 -0.00 -0.01 0.04 -0.04 -0.03 0.01 -0.11 0.06 -0.03 -0.04 -0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.12 -0.02 -0.13 0.00 -0.01 0.00 -0.04 -0.14 0.03 0.06 -0.02 -0.00 0.01 0.02 0.01 -0.10 0.23 0.13 -0.06 0.13 0.01 -0.01 0.06 -0.06 0.04 0.05 -0.01 0.03 -0.05 -0.01 -0.11 -0.18 -0.02 0.01 0.11 0.01 -0.04 -0.05 -0.00 0.07 0.01 -0.02 0.01 0.01 0.03 0.00 -0.00 0.04 0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.05 -0.18 0.24 0.07 -0.22 0.22 -0.35 -0.33 0.08 -0.17 -0.22 0.01 0.05 -0.01 0.00 0.43 -0.17 -0.06 -0.03 0.07 -0.03 0.01 -0.05 -0.08 -0.08 -0.05 -0.04 -0.00 -0.00 0.01 0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 -0.07 0.04 -0.01 -0.03 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.06 -0.02 -0.07 0.01 -0.00 -0.01 0.02 -0.09 0.05 -0.01 -0.02 0.00 0.02 -0.03 0.03 0.06 0.15 0.04 -0.01 0.03 0.02 0.00 0.04 0.00 -0.01 0.01 -0.01 -0.09 -0.07 0.00 0.03 -0.05 -0.01 0.01 -0.02 -0.00 -0.02 0.02 0.01 -0.04 0.00 0.00 0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.03 -0.01 -0.05 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.00 0.03 -0.01 -0.02 0.03 0.40 0.26 0.00 0.44 0.56 -0.09 -0.04 -0.00 0.02 -0.04 0.01 0.01 0.22 0.02 0.06 0.02 0.16 0.11 0.18 0.14 0.16 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.10 -0.03 -0.11 -0.02 0.00 0.03 0.03 -0.15 0.08 0.01 0.04 -0.01 -0.03 0.01 -0.03 0.09 0.25 0.04 0.02 -0.06 -0.03 0.01 -0.00 0.00 0.01 -0.03 0.03 0.09 0.08 -0.01 -0.03 -0.07 -0.01 -0.02 0.03 0.01 0.03 -0.00 -0.00 0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 0.02 0.00 0.05 -0.05 0.00 0.01 -0.00 0.01 0.01 0.00 0.01 -0.00 0.00 0.06 -0.14 0.01 0.11 -0.11 -0.45 -0.32 0.02 -0.36 -0.47 0.04 -0.09 -0.05 0.02 -0.05 0.03 0.01 -0.16 0.01 -0.05 -0.01 -0.11 -0.11 -0.13 -0.12 -0.12 0.05 -0.04 -0.02 -0.03 -0.05 -0.04 -0.00 -0.03 -0.01 0.00 0.05 -0.03 0.01 0.05 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.03 0.01 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.02 0.03 0.03 0.01 -0.03 0.02 0.00 -0.03 -0.00 0.01 0.03 -0.02 -0.01 0.01 -0.01 -0.00 0.01 0.02 0.00 0.00 -0.01 -0.01 -0.10 -0.08 -0.03 -0.02 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.02 0.05 -0.07 0.00 0.05 -0.04 -0.18 -0.14 0.03 -0.07 -0.12 -0.01 0.07 0.03 -0.01 0.04 0.00 -0.01 0.42 0.29 -0.07 0.27 0.43 -0.06 0.40 0.19 0.40 0.02 -0.02 -0.02 -0.01 -0.02 -0.02 -0.00 -0.02 -0.01 0.00 0.03 -0.02 -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 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 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 -0.02 -0.03 0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.08 -0.11 0.00 -0.01 -0.01 -0.00 0.02 -0.03 0.01 -0.00 -0.01 -0.02 -0.02 0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.01 0.01 -0.00 0.01 -0.00 0.01 -0.33 0.25 0.45 0.13 0.29 0.45 0.03 0.41 0.20 0.03 0.15 -0.11 -0.01 0.23 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 -0.02 0.00 0.02 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.12 -0.01 0.02 0.00 0.01 0.01 0.01 0.01 -0.03 0.02 0.04 0.00 0.05 0.03 -0.07 0.05 0.01 -0.01 0.04 -0.07 -0.01 0.14 0.03 -0.02 -0.07 0.07 0.02 0.04 0.03 0.00 -0.08 -0.05 0.01 0.00 0.05 0.03 -0.02 -0.04 -0.01 0.04 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 0.07 -0.23 0.43 -0.15 -0.18 0.11 0.06 0.13 -0.08 -0.21 -0.24 0.12 -0.37 -0.21 0.01 -0.01 -0.10 -0.02 0.08 0.11 -0.07 0.09 0.12 -0.03 0.11 0.09 0.14 -0.08 0.08 0.02 0.08 0.10 0.02 0.04 0.01 0.01 -0.04 -0.25 0.17 0.01 -0.21 -0.11 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.02 -0.00 0.02 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.02 0.01 -0.02 -0.03 0.02 0.01 -0.01 0.03 -0.01 -0.00 -0.00 -0.00 -0.05 -0.03 -0.00 0.08 -0.01 -0.02 -0.00 0.07 0.01 0.06 -0.01 -0.01 -0.07 -0.01 0.01 -0.00 -0.09 -0.01 -0.00 -0.00 -0.00 0.01 -0.02 -0.00 0.00 0.05 0.01 -0.00 -0.01 0.01 0.07 -0.10 -0.06 0.12 -0.09 0.12 -0.00 -0.00 0.00 0.03 0.03 -0.02 -0.16 -0.14 -0.00 0.16 -0.14 -0.05 0.01 0.01 0.00 -0.00 -0.00 0.01 -0.01 0.01 0.00 0.22 -0.25 0.07 -0.23 -0.28 0.01 -0.05 0.07 0.02 0.09 0.44 -0.31 -0.04 0.45 0.21 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 0.03 -0.00 -0.02 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.09 0.03 0.01 -0.00 -0.01 0.03 -0.02 -0.00 0.03 0.03 -0.03 -0.01 0.03 0.03 -0.05 0.03 -0.00 -0.00 0.17 0.00 -0.01 -0.06 0.04 0.02 -0.06 -0.10 -0.01 -0.12 0.04 0.02 0.11 -0.02 -0.02 0.00 -0.05 0.00 -0.00 -0.01 -0.01 0.04 0.03 -0.00 -0.00 0.04 -0.00 -0.00 -0.01 0.00 0.03 -0.09 0.24 -0.10 -0.23 0.18 0.07 0.08 -0.04 -0.16 -0.16 0.12 0.08 0.17 0.01 -0.41 0.25 0.11 0.01 0.03 -0.04 0.02 0.03 -0.00 0.03 0.04 0.05 0.18 -0.22 0.09 -0.18 -0.23 0.00 -0.01 0.08 0.03 0.06 0.25 -0.18 -0.03 0.27 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 0.01 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 -0.01 -0.01 -0.02 0.01 0.02 0.00 0.00 0.02 -0.01 -0.01 -0.01 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 -0.01 0.01 0.00 -0.02 0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.00 0.00 -0.04 0.01 -0.02 0.00 0.01 0.00 -0.09 0.15 0.09 -0.19 -0.05 -0.01 0.02 0.01 0.00 0.00 0.01 -0.00 0.03 0.00 -0.00 0.06 -0.03 -0.01 -0.04 -0.10 0.06 0.05 0.06 -0.02 0.08 -0.10 -0.05 0.08 -0.25 0.49 -0.01 -0.11 -0.39 0.56 0.15 0.19 -0.02 -0.07 0.05 0.01 -0.08 -0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 0.01 0.02 -0.01 -0.02 -0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.00 0.02 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.03 -0.03 -0.00 0.01 0.00 -0.00 -0.03 -0.00 0.01 -0.00 -0.01 0.00 0.07 -0.07 -0.16 0.18 0.05 0.00 -0.01 -0.03 0.00 0.01 0.02 0.05 -0.02 -0.00 0.00 -0.04 0.02 0.01 0.13 0.35 -0.23 -0.20 -0.27 0.10 -0.34 0.39 0.18 -0.10 0.08 0.11 0.17 0.16 -0.29 0.33 -0.14 -0.01 0.02 0.06 -0.05 -0.01 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 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.02 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.01 0.02 -0.01 0.02 -0.02 0.00 -0.01 -0.00 0.00 0.02 0.00 -0.04 0.00 0.03 -0.00 -0.04 0.06 0.01 -0.06 0.03 -0.05 0.01 -0.02 0.01 0.01 0.03 0.04 0.02 0.00 -0.00 0.04 -0.02 -0.01 0.07 0.24 -0.16 -0.13 -0.19 0.05 -0.23 0.26 0.12 0.20 -0.26 0.11 -0.28 -0.32 0.28 -0.23 0.35 0.13 -0.05 -0.19 0.15 0.03 -0.23 -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 -0.02 -0.00 0.02 -0.00 0.01 -0.01 -0.02 -0.04 0.01 0.01 0.00 -0.00 0.00 -0.01 0.02 0.04 0.05 -0.04 -0.05 -0.01 0.00 -0.05 -0.00 0.04 0.01 0.02 0.01 0.06 -0.02 -0.01 0.02 0.02 0.00 -0.04 -0.01 0.00 -0.02 0.02 0.00 0.02 -0.01 -0.00 -0.00 0.02 -0.00 -0.02 0.01 -0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.02 -0.00 0.20 -0.30 -0.31 0.46 0.19 -0.05 -0.16 0.01 -0.08 0.02 -0.08 -0.17 -0.07 -0.01 0.01 -0.12 0.06 0.03 0.16 -0.20 0.23 0.01 0.17 0.21 0.01 -0.15 -0.13 0.06 -0.13 0.17 -0.08 -0.11 -0.01 0.07 0.16 0.10 -0.03 -0.14 0.12 0.01 -0.16 -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 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.02 -0.01 -0.01 -0.01 0.01 0.00 -0.00 0.00 -0.02 -0.03 0.02 0.02 0.01 -0.00 0.02 0.00 -0.02 0.03 0.01 0.00 -0.02 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.04 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.08 0.12 0.15 -0.20 -0.08 0.02 -0.19 0.07 -0.16 0.03 -0.12 -0.20 0.02 -0.00 -0.00 0.04 -0.02 -0.01 0.44 -0.13 0.27 -0.19 0.09 0.57 -0.31 0.04 -0.12 -0.02 0.04 -0.06 0.02 0.03 0.01 -0.03 -0.05 -0.03 0.01 0.04 -0.04 -0.00 0.05 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 -0.03 0.01 -0.01 0.01 0.00 -0.00 -0.01 -0.01 0.01 0.04 -0.00 -0.01 -0.01 0.00 0.00 -0.01 0.01 -0.07 -0.03 0.02 0.01 -0.01 -0.01 0.00 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 -0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.09 -0.15 -0.05 0.15 0.02 0.02 0.36 -0.29 0.35 -0.27 0.12 0.60 0.05 0.01 -0.01 0.04 -0.02 -0.01 0.17 -0.11 0.15 -0.02 0.11 0.23 -0.06 -0.04 -0.07 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 0.00 0.04 0.07 0.01 -0.06 0.01 -0.04 0.03 0.04 0.08 -0.03 -0.11 0.00 0.02 -0.05 0.04 -0.07 -0.12 -0.10 0.11 0.12 0.02 -0.01 -0.04 0.03 0.00 0.01 -0.02 0.02 -0.04 0.02 0.01 -0.01 -0.02 -0.01 0.04 0.01 -0.00 0.00 -0.01 -0.00 -0.02 0.01 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.29 -0.48 -0.19 0.53 0.05 0.11 -0.03 0.30 -0.24 0.08 -0.09 -0.21 0.05 0.02 -0.00 0.09 -0.05 -0.03 -0.05 0.04 -0.06 0.03 -0.02 -0.09 0.07 0.03 0.05 0.00 -0.01 0.03 -0.00 -0.01 -0.02 0.03 0.01 0.01 0.00 -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 0.10 0.00 0.12 -0.12 -0.02 0.12 0.05 -0.13 0.09 -0.07 -0.14 0.06 -0.14 0.03 0.02 -0.17 0.14 -0.25 0.26 0.21 -0.21 0.22 -0.10 -0.04 0.02 0.01 -0.02 0.02 -0.03 0.01 -0.02 0.12 0.03 -0.12 -0.03 0.03 0.12 0.11 -0.00 -0.14 -0.13 0.00 0.03 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.05 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.05 -0.13 0.15 -0.04 -0.10 0.09 0.02 0.24 -0.19 0.01 -0.09 -0.07 0.45 0.20 -0.00 0.08 -0.03 0.01 0.08 0.07 -0.03 -0.03 -0.01 0.05 -0.02 0.10 0.06 0.01 -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 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.15 -0.00 -0.17 -0.04 -0.01 0.03 -0.06 0.12 -0.09 -0.02 -0.02 0.01 -0.13 0.00 0.02 0.26 -0.15 0.30 0.07 0.04 -0.06 0.21 -0.03 -0.02 0.00 0.02 -0.02 0.01 -0.02 0.03 -0.09 0.10 0.01 -0.05 -0.05 0.00 0.15 0.06 -0.01 -0.10 -0.12 -0.00 -0.08 0.04 0.02 0.00 -0.00 0.00 0.01 0.01 0.00 -0.05 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.11 -0.22 0.04 0.13 -0.05 0.09 -0.03 0.28 -0.21 0.06 -0.09 -0.19 0.38 0.15 -0.04 0.27 -0.13 -0.05 -0.15 -0.04 -0.03 0.03 -0.02 -0.12 0.10 -0.04 0.00 -0.02 0.03 -0.01 0.02 0.03 -0.02 0.02 -0.03 -0.01 0.01 0.01 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 -0.00 -0.01 0.06 0.01 -0.05 0.00 -0.01 0.00 0.02 0.01 -0.01 0.05 0.04 -0.03 0.02 0.01 0.01 -0.12 -0.03 0.09 -0.10 -0.31 -0.03 -0.01 -0.02 0.02 0.01 0.01 0.01 -0.02 0.17 0.03 0.16 0.23 0.01 -0.05 0.45 0.07 -0.13 -0.24 -0.01 0.12 -0.28 -0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.06 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 0.12 -0.06 -0.04 0.04 -0.05 -0.08 -0.11 0.05 -0.01 -0.02 0.00 0.34 0.00 -0.02 -0.43 -0.04 0.08 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.02 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.02 0.01 -0.03 0.00 0.01 0.05 -0.03 0.03 0.04 0.05 -0.02 0.16 -0.01 -0.02 -0.00 0.01 -0.01 -0.01 -0.02 0.01 -0.29 0.03 0.02 -0.22 -0.03 0.04 -0.24 0.05 0.04 0.32 0.10 -0.02 0.30 -0.13 -0.06 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.07 0.02 0.03 -0.03 0.06 0.04 0.11 -0.07 0.04 0.01 -0.04 -0.39 -0.33 -0.01 -0.42 0.23 0.11 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01 0.02 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.05 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.47 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 -0.02 -0.02 -0.39 0.03 -0.01 -0.05 0.10 0.02 0.14 -0.14 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.11 -0.16 -0.05 -0.06 -0.15 -0.07 -0.03 0.18 0.10 0.13 0.16 -0.43 -0.11 0.24 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 0.02 -0.04 -0.06 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 0.02 0.01 0.01 -0.03 -0.04 -0.37 0.55 0.72 0.14 -0.11 0.06 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.03 0.03 -0.02 0.02 0.02 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 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -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 -0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.03 -0.00 0.00 0.00 -0.23 -0.13 -0.06 -0.08 0.36 0.36 -0.02 0.02 0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.04 -0.02 0.01 0.01 0.02 -0.03 0.46 0.37 0.08 -0.33 0.22 -0.09 -0.06 -0.20 0.31 -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 0.03 -0.03 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.02 -0.00 0.00 0.00 -0.29 -0.16 -0.07 -0.11 0.50 0.51 -0.02 0.02 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 0.03 0.06 -0.04 0.02 0.02 0.03 -0.04 -0.34 -0.27 -0.06 0.24 -0.16 0.06 0.05 0.14 -0.22 0.01 -0.02 -0.03 -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 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 0.02 0.01 -0.02 0.10 0.10 -0.01 0.03 0.03 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.16 -0.25 -0.34 -0.44 0.31 -0.19 -0.21 -0.40 0.49 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 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 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.77 0.41 0.16 -0.08 0.28 0.29 0.01 -0.01 -0.02 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.04 0.05 -0.02 0.01 -0.01 0.05 0.08 -0.10 -0.01 -0.01 -0.00 -0.03 0.02 -0.01 -0.00 -0.01 0.02 0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.09 -0.00 -0.01 -0.00 0.00 -0.00 0.04 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 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.45 0.39 0.09 0.61 -0.45 0.16 0.01 0.08 -0.13 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.04 -0.03 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.05 -0.04 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.08 0.04 0.02 -0.00 0.01 0.01 -0.03 0.06 0.08 -0.45 0.34 -0.24 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.47 -0.32 0.19 -0.17 -0.29 0.36 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 -0.03 0.03 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.04 0.00 -0.00 -0.00 0.00 0.05 -0.04 -0.00 -0.00 0.00 0.02 0.01 0.01 -0.00 0.00 0.00 0.02 -0.04 -0.06 0.39 -0.29 0.21 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.07 0.12 0.15 0.21 -0.14 0.08 -0.11 -0.21 0.25 -0.15 -0.11 -0.03 0.22 -0.15 0.05 -0.10 -0.31 0.51 -0.00 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 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.04 0.00 0.00 -0.00 0.00 0.05 -0.05 -0.00 -0.00 0.00 -0.03 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.03 0.05 -0.37 0.28 -0.20 -0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.11 -0.14 -0.20 0.13 -0.08 0.11 0.20 -0.24 -0.16 -0.12 -0.04 0.23 -0.15 0.05 -0.11 -0.32 0.53 -0.00 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 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 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 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.05 -0.05 -0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.02 -0.01 0.00 -0.00 -0.00 -0.04 0.06 0.08 -0.18 0.13 -0.09 -0.00 0.00 0.00 0.00 0.00 0.00 -0.29 0.47 0.63 -0.31 0.21 -0.14 -0.06 -0.14 0.15 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.03 -0.04 -0.01 -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 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 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 0.07 -0.01 0.01 0.01 0.00 0.00 -0.02 -0.02 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 -0.03 -0.04 0.02 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.03 0.04 0.14 -0.41 -0.54 -0.18 -0.30 0.62 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -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 -0.02 -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 -0.48 0.85 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 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -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 -0.10 0.01 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.14 0.43 0.55 -0.18 -0.31 0.60 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.08 -0.01 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 0.47 0.88 0.08 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 9 9 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 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 9 9 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.99840 18.99840 18.99840 15.99491 15.99491 15.99491 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 333.09364 0.99995 0.00951 0.00409 -0.00939 0.99959 -0.02712 -0.00435 0.02708 0.99962 asymmetric 1 0.01663 0.01002 0.00766 0.34655 0.20870 0.15954 709889.1 34.66 45.04 61.15 66.24 76.55 113.35 136.25 157.06 165.88 169.12 187.33 238.58 244.71 254.02 263.32 318.46 324.64 367.78 394.31 424.90 447.23 472.43 513.36 530.72 555.26 605.67 625.81 638.94 642.25 677.01 748.72 774.69 810.72 820.65 901.64 942.46 954.12 1019.59 1044.85 1070.59 1093.00 1106.02 1146.07 1158.81 1171.82 1205.86 1289.78 1326.46 1347.23 1353.57 1364.26 1375.01 1407.46 1419.71 1469.43 1515.82 1518.49 1541.31 1575.49 1587.99 1614.27 1628.09 1651.29 1683.23 1791.86 1820.48 1847.91 1867.72 1875.26 1908.54 1933.64 1954.43 1998.48 2012.85 2036.92 2041.39 2052.14 2070.33 2080.82 2115.89 2125.44 2127.96 2135.07 2144.89 2173.65 2195.96 2217.03 2247.94 2280.92 2382.72 2450.79 4322.70 4347.86 4351.41 4373.70 4410.12 4424.39 4447.38 4468.06 4468.53 4496.45 4496.78 4613.36 4616.45 4641.33 0.270382 0.292572 0.293516 0.217357 -1268.417156 -1268.394967 -1268.394023 -1268.470182 183.592 81.238 160.290 0.000 0.000 0.000 0.889 2.981 43.305 0.889 2.981 34.587 181.814 75.276 82.398 1 0.593 1.985 6.265 2 0.594 1.983 5.745 3 0.595 1.980 5.139 4 0.595 1.979 4.981 5 0.596 1.976 4.695 6 0.600 1.963 3.921 7 0.603 1.953 3.561 8 0.606 1.942 3.284 9 0.608 1.937 3.178 10 0.608 1.935 3.140 11 0.612 1.923 2.943 12 0.624 1.884 2.482 13 0.625 1.879 2.435 14 0.628 1.871 2.365 15 0.631 1.863 2.297 16 0.648 1.809 1.948 17 0.650 1.802 1.913 18 0.666 1.753 1.691 19 0.676 1.721 1.570 20 0.690 1.682 1.443 21 0.700 1.653 1.358 22 0.712 1.619 1.268 23 0.732 1.561 1.136 24 0.741 1.536 1.084 25 0.755 1.500 1.016 26 0.783 1.425 0.889 27 0.796 1.394 0.843 28 0.804 1.374 0.814 29 0.806 1.369 0.807 30 0.828 1.315 0.736 31 0.875 1.205 0.609 32 0.893 1.165 0.569 33 0.919 1.110 0.517 34 0.926 1.095 0.504 0.105339e-99 -99.977411 -230.206496 0.245351e+25 24.389787 56.159560 0.127087e+10 9.104102 20.962970 0.100000e+01 0.000000 0.000000 0.238948e+09 8.378303 19.291756 0.807944e+07 6.907381 15.904834 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7177 1.0656 0.4515 2.9538 -133.6540 -157.2957 -135.7690 1.0587 -1.6692 -7.5734 8.5856 -15.0562 6.4706 1.0587 -1.6692 -7.5734 32.8094 -2.5837 6.1483 -38.6619 12.3430 -14.0253 -16.2714 5.8102 13.7554 -20.3675 -4886.3486 -3127.0128 -1027.5275 63.3226 -68.1433 -25.6877 -32.0727 -16.0074 -19.8842 -1234.4667 -979.7766 -650.6742 -0.8113 -16.8259 28.4615 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1268.687539 2.138E-9 6.962E-6 0.2703825 0.2925723 -1268.3949667 -1268.3940225 -1268.4701815 6.2904421,-9.3060706,3.0156285,2.0313104,0.6178277,7.5044978 C01 [X(C13H14F3N3O4)] -1.0384095 -0.4473458 0.2685665 -0.8922311 0.1969201 -0.3110714 0.2812606 -0.570004 0.3216333 -0.3339915 0.3008884 -0.8007821 -0.7747224 -0.3100014 -0.0619077 -0.3770344 -1.0267864 -0.1274245 -0.0254667 -0.1112489 -0.3713926 -1.1165253 0.1188935 0.3208627 0.1897008 -0.4237973 -0.1913355 0.5046059 -0.1929972 -0.870806 -0.7613827 -0.0128057 0.5796601 -0.1250196 -0.8253343 0.1222425 0.6061314 -0.1203035 -1.0405859 -0.8671 0.1425147 -0.6600787 0.0030304 -0.7746334 0.0394632 -0.611144 0.0051387 -0.9311121 -0.5003649 0.1944606 0.2581252 0.3553013 -1.5203553 -0.424733 0.2741255 -0.1978354 -0.6907257 -0.6035945 -0.3202064 -0.1335666 -0.4513166 -1.8577986 -0.0240435 -0.1231283 0.1047519 -0.5326265 -1.9194257 -0.1325563 -0.0651097 -0.5577569 -0.8736135 -0.0760379 0.1130227 -0.1875903 -0.4974465 0.957217 -0.0562559 -0.9600127 -0.1207082 2.3201246 0.2647393 -0.8466883 0.3446898 1.4918284 1.1717378 -0.0916483 0.9723104 0.3074628 2.8259653 -0.2114881 0.7662685 -0.3016431 1.275297 2.1755258 0.1785274 0.0383163 0.1898359 0.300657 -0.2214385 0.0396922 0.1028846 0.12017 0.4286335 -0.4518371 -0.1960468 -0.5782888 0.569491 0.0157886 -0.1636368 0.1293559 0.3389397 0.4767068 0.3684254 0.2111822 0.8839991 0.7838442 0.1385877 0.0346833 0.0360674 0.4359164 -0.6693814 -0.3120334 0.083526 0.4943336 -0.0019259 -0.0036985 0.1109956 -0.0646402 -0.0540239 -0.4551716 0.4704982 -0.2737879 -0.5314254 -0.5768293 0.183336 -0.2217237 0.1963653 -0.1170823 -0.7589968 0.0568056 -0.0855558 -0.1802651 -0.7341565 0.1557577 -0.1411318 0.1990011 -0.3085342 0.5050591 0.5178923 -0.0943816 0.2912075 0.2244444 -0.0214176 -0.0715944 -0.10871 0.0368676 0.4232275 -0.5932033 0.2316336 -0.108039 0.1116929 -0.0090603 0.12392 -0.1951191 0.0872982 -0.2674769 0.0595897 0.1590924 0.0207277 0.3122876 -0.0817787 0.1325325 -0.1874544 0.19834 -0.0028223 -0.1199419 -0.0087586 -0.1492928 -0.0444439 0.011513 0.0238503 0.0300226 0.0128433 3.2119276 0.0147422 0.0856263 0.0040512 1.9430925 0.0362401 -0.0322813 0.0403612 2.0705432 0.128474 0.0409378 -0.0830434 0.0582438 -0.0385806 0.0825205 -0.0538191 0.0471753 -0.0394033 -0.3382474 0.08973 0.1148816 0.0582481 -0.2321666 0.0465219 0.1609706 0.0042659 -0.0212446 -0.059474 -0.0402627 0.0430335 -0.0397916 -0.0151246 0.0037036 0.1298135 -0.0153045 0.0510367 0.0522718 0.0368302 0.0085148 0.1531075 -0.0698405 0.0293313 -0.0443784 0.1284422 -0.1049525 -0.0895833 -0.0824898 -0.1130033 -0.1032807 -0.075031 0.1354065 -0.1989697 0.0093942 -0.0994295 -0.108383 0.0461702 0.0667214 0.0100699 -0.0218098 -0.062096 0.0368033 -0.0174402 0.0864476 0.1597534 0.018192 -0.004939 0.0083434 0.1169007 0.0212336 -0.0468262 0.0033946 0.1696856 0.1578581 -0.0136476 0.0063224 -0.0187191 0.1453314 0.0114245 0.0041107 -0.0097105 0.179644 0.0526728 0.0334427 -0.0694316 0.028999 0.0434684 0.068299 -0.0296655 0.1112709 -0.0444393 -0.0815123 0.0927325 0.0818681 0.1489277 -0.0012701 -0.0354656 0.0759315 -0.002528 0.0649694 0.033956 -0.0750464 -0.0238935 -0.1130376 -0.0626285 -0.1062305 -0.0491426 -0.1185386 -0.010921 -0.034333 -0.1322641 0.0447784 -0.1024096 -0.0239533 0.0637872 -0.0103849 0.0940052 0.0415793 -0.0725306 0.1342644 0.0185092 0.088705 0.0276166 0.0084062 0.029931 0.0299719 0.0596505 0.091767 -0.0227364 -0.0332191 -0.0221647 -0.0228412 -0.1411906 -0.0228374 -0.0647091 -0.0935168 0.1688086 0.0029673 -0.0688279 0.0045815 0.0483487 0.0349989 -0.0767723 0.0848789 -0.0523053 0.1776626 -0.0476004 -0.0783294 -0.0015865 0.019659 -0.0574958 -0.063806 -0.1065531 -0.0397267 315.7300009|5.8148221|321.7967706|7.2573353|-16.3821502|207.4016807 0.000001708 0.000011989 0.000001731 -0.000000842 0.000020942 0.000005234 -0.000001540 0.000015932 0.000001428 0.000011061 0.000001844 -0.000008165 0.000014863 0.000000746 0.000008776 0.000003505 0.000009751 0.000002381 -0.000003895 -0.000008267 0.000000199 0.000004900 0.000005827 0.000007200 -0.000000425 -0.000010154 0.000004727 -0.000023569 0.000007251 -0.000004534 0.000010830 0.000004300 -0.000009435 -0.000020706 0.000000194 -0.000008876 0.000008526 -0.000014661 -0.000005004 0.000007907 0.000004499 0.000002444 0.000000160 -0.000002257 0.000004195 0.000005214 -0.000001150 0.000008639 0.000002477 0.000008019 0.000001328 -0.000010600 0.000002489 -0.000009655 -0.000000971 -0.000003917 0.000001512 0.000009581 -0.000007375 -0.000000876 -0.000007601 -0.000001380 -0.000007601 0.000004762 0.000000819 0.000003972 -0.000005270 -0.000004619 -0.000000288 0.000004708 -0.000013256 0.000000670 0.000001342 -0.000003805 0.000002490 -0.000001061 -0.000004618 0.000002771 0.000000438 0.000003812 0.000002897 0.000004358 0.000006668 0.000001873 -0.000004746 0.000009826 0.000001202 0.000004718 -0.000007253 -0.000001969 0.000002242 -0.000005616 -0.000004355 0.000008067 -0.000007767 -0.000000176 -0.000000909 -0.000006730 -0.000000126 -0.000005471 -0.000001692 -0.000002742 -0.000007454 -0.000002581 -0.000001885 -0.000008789 -0.000004181 0.000000645 -0.000007516 -0.000003631 -0.000000627 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1144,-.5637,1.0397;3.9941,1.4546,.2309;4.2197,-.244,-1.1049;-1.1777,-2.5325,1.5336;-1.5967,1.8102,-2.0911;-.0446,-3.6009,.0276;-.2997,3.2188,-1.0824;-2.0971,-.409,-.2983;-.42,-2.5725,.577;-.7095,2.0793,-1.2852;-.7359,-.235,-.2924;-3.0296,.6578,.0959;-2.6861,-1.5029,-1.1061;.1346,-1.2922,.0881;-.0474,.97,-.5944;2.1084,.0491,-.0598;1.5059,-1.1888,.1718;1.3285,1.128,-.4344;-2.5579,1.4802,1.2743;-3.714,-2.373,-.3891;3.5998,.1788,.0306;-2.1767,.7193,2.5164;-2.5492,2.8128,1.2082;-3.945,.1443,.4014;-3.2923,1.2964,-.7534;-3.1473,-1.0333,-1.9848;-1.8727,-2.1189,-1.4918;2.0908,-2.0481,.4757;1.7772,2.084,-.6664;-3.2944,-2.8608,.4915;-4.594,-1.8041,-.0816;-4.0539,-3.1479,-1.0824;-2.9688,.016,2.7961;-1.2737,.1212,2.3623;-1.9964,1.3965,3.3537;-2.8202,3.341,.2998;-2.2721,3.4194,2.0646; Gaussian 16 21-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C13H14F3N3O4)] 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1144,-.5637,1.0397;3.9941,1.4546,.2309;4.2197,-.244,-1.1049;-1.1777,-2.5325,1.5336;-1.5967,1.8102,-2.0911;-.0446,-3.6009,.0276;-.2997,3.2188,-1.0824;-2.0971,-.409,-.2983;-.42,-2.5725,.577;-.7095,2.0793,-1.2852;-.7359,-.235,-.2924;-3.0296,.6578,.0959;-2.6861,-1.5029,-1.1061;.1346,-1.2922,.0881;-.0474,.97,-.5944;2.1084,.0491,-.0598;1.5059,-1.1888,.1718;1.3285,1.128,-.4344;-2.5579,1.4802,1.2743;-3.714,-2.373,-.3891;3.5998,.1788,.0306;-2.1767,.7193,2.5164;-2.5492,2.8128,1.2082;-3.945,.1443,.4014;-3.2923,1.2964,-.7534;-3.1473,-1.0333,-1.9848;-1.8727,-2.1189,-1.4918;2.0908,-2.0481,.4757;1.7772,2.084,-.6664;-3.2944,-2.8608,.4915;-4.594,-1.8041,-.0816;-4.0539,-3.1479,-1.0824;-2.9688,.016,2.7961;-1.2737,.1212,2.3623;-1.9964,1.3965,3.3537;-2.8202,3.341,.2998;-2.2721,3.4194,2.0646; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/ethalfluralin/gaussian/oct #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 ethalfluralin CONF19 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 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 613 A 590 A 590 940 613 86 86 2142.4899558415 37 37 37 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 -0.0481303693 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.177650 0.000000 2.170806 2.172580 0.000000 5.668028 6.658966 6.428927 0.000000 6.932101 6.064258 6.246827 5.672170 0.000000 5.248518 6.473906 5.544052 2.166486 6.014859 0.000000 6.188284 4.824326 5.693534 6.378980 2.164174 6.914168 0.000000 6.355884 6.391885 6.370240 2.951394 2.896437 3.808869 4.123830 0.000000 4.981012 5.985167 5.456928 1.220987 5.264227 1.224921 6.025558 2.873997 0.000000 5.971664 4.981274 5.452272 5.425245 1.228368 5.867729 1.227838 3.015071 5.019054 0.000000 5.040688 5.049958 5.021834 2.967850 2.856405 3.451110 3.569690 1.372249 2.513949 2.518334 0.000000 7.308852 7.070054 7.403196 3.959069 2.857357 5.201085 3.924191 1.470693 4.180453 3.051365 2.491688 0.000000 7.192611 7.426960 7.019633 3.209951 3.624040 3.558735 5.290497 1.481897 3.018670 4.095191 2.464320 2.496259 0.000000 4.156336 4.739325 4.382911 2.313043 4.167887 2.316472 4.680554 2.431046 1.478487 3.737010 1.421409 3.716807 3.070329 0.000000 4.726826 4.153269 4.465676 4.251296 2.312251 4.613063 2.314917 2.488101 3.749742 1.464973 1.420304 3.076948 3.652375 2.369900 0.000000 2.368258 2.369780 2.373963 4.472385 4.577672 4.238659 4.109894 4.237091 3.697499 3.682879 2.867934 5.176234 5.146903 2.390992 2.404378 0.000000 2.819338 3.630788 3.144443 3.295702 4.872425 2.871096 4.925424 3.716243 2.405802 4.208437 2.480112 4.897532 4.393648 1.377676 2.767659 1.396132 0.000000 3.577138 2.766703 3.269676 4.853196 3.430308 4.945912 2.728076 3.757108 4.215965 2.404672 2.477890 4.415369 4.846657 2.748791 1.394158 1.382912 2.401358 0.000000 6.982267 6.634629 7.387076 4.251321 3.515508 5.804196 3.698094 2.500904 4.634789 3.213473 2.952236 1.512423 3.818579 4.042643 3.170962 5.059830 4.985295 4.260027 0.000000 8.160797 8.628429 8.245525 3.186678 4.987928 3.891715 6.588319 2.545564 3.438505 5.445414 3.667320 3.144726 1.525728 4.025844 4.966068 6.314670 5.381770 6.138899 4.353221 0.000000 1.354424 1.350251 1.360960 5.695182 5.845223 5.250596 5.068173 5.736610 4.901799 4.890132 4.367429 6.647001 6.605533 3.764957 3.783984 1.499790 2.505008 2.505174 6.415428 7.757549 0.000000 6.588220 6.621433 7.413181 3.540861 4.770288 5.422557 4.766726 3.033487 4.205122 4.295851 3.297809 2.567068 4.280196 3.909610 3.778078 5.044588 4.764376 4.600077 1.505689 4.512997 6.311851 0.000000 7.472202 6.753955 7.779007 5.528047 3.577392 6.985931 3.236017 3.585244 5.825288 3.184280 3.850801 2.472233 4.898955 5.030813 3.592307 5.562321 5.790609 4.535834 1.334287 5.549816 6.792337 2.496637 0.000000 8.115565 8.048329 8.311548 4.013060 3.808242 5.420232 4.994228 2.051919 4.453890 4.130033 3.305002 1.093157 2.563292 4.336441 4.106686 6.071658 5.616173 5.429205 2.114405 2.648554 7.553988 2.816132 3.117704 0.000000 7.844362 7.354277 7.676325 4.935818 2.220006 5.927979 3.571988 2.131617 4.998846 2.750675 3.015345 1.094637 2.885771 4.376349 3.265141 5.586029 5.482162 4.634852 2.164431 3.711485 7.025980 3.502750 2.588317 1.757025 0.000000 7.880393 7.880287 7.461245 4.301915 3.240597 4.502107 5.196483 2.082533 4.046028 4.015012 3.052263 2.683894 1.097860 3.890345 3.944119 5.700830 5.130962 5.206554 4.157784 2.159264 7.145253 4.926941 5.034445 2.777993 2.639123 0.000000 6.683781 7.082183 6.386150 3.131698 3.984117 2.801256 5.579649 2.097243 2.568324 4.361194 2.505993 3.401325 1.090779 2.684916 3.698426 4.753955 3.879081 4.680647 4.590653 2.161213 6.127467 4.920689 5.662955 3.605591 3.771512 1.745275 0.000000 2.572239 3.993882 3.207033 3.469455 5.922182 2.678130 5.990126 4.563361 2.567015 5.289352 3.444963 5.803799 5.061443 2.132656 3.850380 2.164543 1.082970 3.390669 5.890386 5.877826 2.726575 5.480347 6.759795 6.422026 6.455492 5.875490 4.425562 0.000000 3.922194 2.473073 3.402557 5.906209 3.672553 6.009908 2.402988 4.621741 5.296875 2.562550 3.439945 5.071514 5.742802 3.829608 2.138962 2.149005 3.389290 1.081203 4.787882 7.077748 2.727154 5.256035 4.771109 6.135638 5.131003 5.975465 5.627347 4.298412 0.000000 7.776109 8.474273 8.115321 2.382079 5.600940 3.365151 6.957460 2.840542 2.890093 5.851695 3.749020 3.550599 2.183216 3.792290 5.137828 6.161319 5.093167 6.175706 4.472038 1.090578 7.548656 4.262165 5.766998 3.075944 4.339564 3.081168 2.550546 5.446235 7.177223 0.000000 8.867537 9.190960 9.009082 3.848494 5.107444 4.892596 6.683750 2.868472 4.294967 5.623075 4.170328 2.922349 2.186464 4.759314 5.350796 6.953966 6.136086 6.618070 4.095281 1.092088 8.431141 4.354405 5.211615 2.109703 3.429182 2.511885 3.081117 6.712470 7.486792 1.770290 0.000000 8.826279 9.363702 8.768506 3.936377 5.624820 4.184709 7.391116 3.456225 4.036099 6.208810 4.485341 4.113491 2.139537 4.728366 5.766078 7.017180 6.026784 6.904650 5.404746 1.093937 8.419367 5.606262 6.560531 3.612715 4.521058 2.471405 2.446263 6.433899 7.845217 1.771016 1.760368 0.000000 7.320738 7.558618 8.182906 3.361028 5.383926 5.412721 5.694246 3.242822 4.256877 5.100830 3.819332 2.776033 4.196902 4.321584 4.576061 5.825405 5.325539 5.489968 2.151418 4.050628 7.128930 1.095596 3.243424 2.589145 3.787213 4.897959 4.913754 5.936700 6.228177 3.700344 3.772958 5.121513 0.000000 5.590179 5.837034 6.506303 2.781695 4.773865 4.562423 4.733848 2.835133 3.342462 4.178097 2.731898 2.916735 4.081945 3.025420 3.311536 4.160565 3.773653 3.950520 2.163260 4.443628 5.402906 1.094002 3.194350 3.313788 3.894001 4.872436 4.497857 4.425477 4.725833 4.058947 4.550180 5.502930 1.752910 0.000000 6.821994 6.755917 7.823717 4.406828 5.475140 6.312484 5.087083 4.075246 5.093975 4.862303 4.188640 3.496626 5.363997 4.736590 4.423621 5.506114 5.392117 5.047495 2.155515 5.582820 6.621489 1.091923 2.629631 3.752488 4.307888 5.977370 5.987704 6.070737 5.556473 5.291643 5.365953 6.675636 1.778333 1.769685 0.000000 7.992673 7.070938 8.024024 6.222384 3.091336 7.481200 2.877137 3.865609 6.388080 2.925567 4.181164 2.699088 5.045544 5.499301 3.756281 5.937715 6.264998 4.758999 2.116878 5.824368 7.161581 3.493005 1.085174 3.390388 2.347860 4.945807 5.823876 7.293193 4.863068 6.222825 5.455689 6.748191 4.160476 4.124661 3.713002 0.000000 7.596245 6.818250 8.099944 6.074916 4.507259 7.641748 3.719387 4.502294 6.445648 3.931760 4.611882 3.475055 5.869723 5.647856 4.244901 5.921184 6.252311 4.945683 2.113477 6.453804 7.008415 2.739338 1.085473 4.036255 3.672755 6.081993 6.593937 7.173051 5.063443 6.554405 6.105993 7.497185 3.550196 3.458850 2.414526 1.849656 0.000000 C13H14F3N3O4 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1637,.9173,1.0629;-4.1777,-1.1924,.5233;-4.362,.3285,-1.0172;1.238,2.6324,1.1422;1.3006,-2.1604,-1.8907;.109,3.5586,-.4582;-.0311,-3.351,-.6689;1.9796,.2409,-.4203;.4497,2.5906,.2107;.4299,-2.2723,-1.0314;.6123,.146,-.3526;2.8687,-.8165,.084;2.5955,1.1858,-1.3814;-.1879,1.291,-.0897;-.1485,-1.0473,-.4738;-2.2329,.055,-.0035;-1.5588,1.2767,.046;-1.5241,-1.1055,-.2551;2.3972,-1.4513,1.3732;3.6922,2.0824,-.8146;-3.7249,.0223,.1458;2.1007,-.5154,2.5149;2.3168,-2.7786,1.4831;3.8199,-.3201,.293;3.0673,-1.5737,-.6812;2.9999,.5811,-2.2036;1.8021,1.7914,-1.8213;-2.087,2.1996,.251;-2.03,-2.0567,-.3465;3.3304,2.7031,.0059;4.5519,1.5096,-.4603;4.0471,2.7404,-1.6132;2.9379,.1725,2.6769;1.2252,.1075,2.3094;1.9155,-1.0671,3.4388;2.5273,-3.4346,.6447;2.0392,-3.2524,2.4194; 0.3465462 0.2087046 0.1595438 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= 590 RedAO= T EigKep= 2.22D-06 NBF= 590 NBsUse= 586 1.00D-06 EigRej= 6.18D-07 NBFU= 586 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= 611 611 611 611 611 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1268.68753898075 -1268.68753898 1 1.264150853222e+03 -7.259404597669e+03 2.584115656684e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323857732 LenY= 11323481350 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. PT316.200S 2023-02-21T20:30:47.000 -24.72962 -24.72785 -24.72391 -19.19045 -19.18985 -19.18091 -19.17829 -14.58149 -14.57402 -14.35607 -10.44786 -10.27873 -10.26276 -10.26174 -10.23140 -10.22932 -10.22869 -10.21325 -10.20960 -10.18894 -10.16171 -10.16072 -10.15953 -1.33293 -1.26750 -1.25688 -1.24737 -1.24138 -1.09308 -1.08140 -0.98237 -0.91770 -0.85884 -0.83809 -0.81425 -0.76868 -0.74634 -0.73517 -0.72857 -0.69298 -0.68642 -0.65614 -0.62467 -0.61973 -0.61171 -0.61106 -0.60260 -0.57933 -0.56874 -0.55948 -0.55261 -0.55134 -0.54694 -0.53498 -0.51391 -0.51072 -0.49147 -0.48901 -0.48246 -0.47637 -0.46999 -0.45337 -0.44864 -0.44741 -0.44292 -0.43152 -0.42685 -0.42471 -0.41393 -0.40747 -0.40002 -0.38863 -0.37627 -0.37001 -0.36161 -0.35145 -0.34669 -0.34490 -0.34366 -0.33848 -0.33727 -0.32656 -0.31059 -0.29933 -0.26241 -0.23840 -0.11529 -0.11171 -0.05567 -0.04327 -0.00503 0.00410 0.01920 0.02150 0.02511 0.02832 0.03760 0.04207 0.04437 0.04742 0.05303 0.05781 0.06168 0.06580 0.06749 0.07498 0.07752 0.08162 0.08434 0.08907 0.09321 0.09448 0.10143 0.10622 0.10923 0.11216 0.11500 0.11714 0.12072 0.12561 0.12867 0.13087 0.13591 0.14209 0.14824 0.15268 0.15440 0.15676 0.16143 0.16496 0.16683 0.16844 0.17196 0.17356 0.17816 0.18005 0.18260 0.18467 0.18822 0.19129 0.19709 0.19888 0.20270 0.20612 0.21070 0.21398 0.21628 0.22001 0.22195 0.22255 0.22873 0.23052 0.23345 0.23508 0.23557 0.23844 0.24178 0.24797 0.25105 0.25269 0.25846 0.26252 0.26732 0.27122 0.27303 0.28156 0.28473 0.28577 0.28704 0.29197 0.29574 0.30425 0.30658 0.31066 0.31199 0.31616 0.32367 0.32608 0.32768 0.33313 0.33787 0.33969 0.34205 0.34445 0.34891 0.35415 0.35688 0.35739 0.35969 0.36746 0.36845 0.37210 0.38049 0.38163 0.38496 0.39291 0.39665 0.39939 0.40171 0.40782 0.41213 0.41614 0.42550 0.42810 0.43912 0.44255 0.44663 0.45113 0.45743 0.46005 0.46608 0.46824 0.47242 0.48354 0.49175 0.49409 0.50031 0.51470 0.51955 0.52286 0.53755 0.54595 0.54704 0.57269 0.57678 0.58420 0.58830 0.60618 0.60836 0.60986 0.61422 0.62343 0.62924 0.63837 0.64044 0.65105 0.65347 0.67003 0.67053 0.67652 0.67889 0.68600 0.69042 0.69437 0.69988 0.70049 0.70880 0.71574 0.72014 0.72830 0.72987 0.73563 0.74542 0.74809 0.75902 0.76611 0.77202 0.78125 0.78599 0.79054 0.79662 0.80526 0.81164 0.82610 0.84528 0.85988 0.87084 0.87366 0.88614 0.89957 0.90023 0.91223 0.92228 0.92624 0.93454 0.93763 0.94934 0.95663 0.95984 0.97813 0.98826 0.99301 1.01084 1.01559 1.03478 1.03705 1.04358 1.05946 1.06543 1.08822 1.09155 1.09893 1.10601 1.11905 1.13270 1.15092 1.15449 1.15583 1.16057 1.17703 1.18241 1.19670 1.20650 1.21638 1.21922 1.23296 1.23815 1.24973 1.25634 1.26720 1.28896 1.29875 1.32000 1.34282 1.35464 1.36106 1.37517 1.38264 1.39877 1.40970 1.41611 1.42479 1.42780 1.43311 1.43460 1.44374 1.45441 1.46460 1.46978 1.47953 1.49217 1.49438 1.50087 1.50774 1.50884 1.51538 1.52334 1.54158 1.54819 1.54958 1.56236 1.57488 1.57878 1.58091 1.59691 1.59867 1.61131 1.62176 1.62537 1.63084 1.63143 1.64342 1.64947 1.66642 1.67329 1.67968 1.68722 1.69436 1.71186 1.72031 1.73075 1.74122 1.74412 1.75071 1.76058 1.76412 1.77046 1.77940 1.79381 1.80127 1.81289 1.82053 1.82851 1.83250 1.84179 1.84999 1.86622 1.88051 1.88271 1.90313 1.90677 1.90947 1.92964 1.93268 1.95341 1.97001 1.98181 1.99864 2.01951 2.02636 2.03375 2.04924 2.05668 2.07006 2.07801 2.10719 2.11522 2.12676 2.13673 2.14708 2.15162 2.17498 2.18145 2.19158 2.20058 2.22045 2.22616 2.24408 2.26975 2.29027 2.29471 2.30547 2.33304 2.33755 2.35620 2.35994 2.36914 2.40443 2.41431 2.44095 2.44907 2.46974 2.47141 2.48590 2.49781 2.50770 2.52597 2.54460 2.55704 2.56849 2.58317 2.59011 2.61057 2.61476 2.61940 2.62975 2.63892 2.65467 2.67014 2.68836 2.70264 2.71256 2.72872 2.73737 2.74645 2.75602 2.76265 2.77485 2.79279 2.79320 2.80625 2.81425 2.82208 2.82568 2.83195 2.84762 2.86001 2.86458 2.87434 2.88278 2.89079 2.89665 2.91091 2.92371 2.93306 2.93944 2.94461 2.95654 2.97910 2.98672 3.00194 3.01106 3.03392 3.03972 3.06801 3.07598 3.13204 3.14970 3.17149 3.19216 3.21846 3.24722 3.28337 3.31279 3.32092 3.32878 3.34207 3.36184 3.37754 3.40159 3.43765 3.44986 3.54124 3.54802 3.56449 3.56922 3.59339 3.62867 3.67978 3.70416 3.70652 3.72387 3.73759 3.74431 3.75421 3.75944 3.76230 3.76970 3.77423 3.77652 3.79907 3.81766 3.82100 3.82839 3.83619 3.85931 3.88229 3.90149 3.91172 3.91899 3.94964 3.95812 3.97659 4.08665 4.10856 4.11766 4.14292 4.15947 4.19314 4.25199 4.27646 4.34770 4.51267 4.52923 4.64915 4.71338 4.72996 4.80836 4.85331 4.90153 4.92487 5.04932 5.05703 5.06887 5.07986 5.09021 5.10251 5.11843 5.19464 5.21010 5.68555 5.72370 6.23757 6.24494 6.31897 6.34731 6.36289 6.37649 6.38622 6.40415 6.46385 6.71711 6.73746 23.48598 23.60335 23.76004 23.86912 23.87643 23.92030 23.93894 23.97363 23.98791 24.01954 24.06037 24.13726 24.26807 35.38076 35.41618 35.62715 49.88079 49.88775 49.96628 49.97871 66.74483 66.75536 66.80923 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 F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.112176 -0.127857 -0.075127 0.004572 0.019218 0.020981 -0.011848 0.552254 -0.206506 -0.355028 -0.213136 -0.410313 -0.101453 -0.145038 0.051622 -0.949359 -0.204633 -0.373338 0.400132 -0.449831 1.330807 -0.613226 -0.500523 0.190488 0.185719 0.177491 0.198091 0.205399 0.206194 0.169060 0.156384 0.164921 0.174329 0.167515 0.160705 0.160941 0.152571 -0.00000 2.7177 1.0656 0.4515 2.9538 -133.6540 -157.2957 -135.7690 1.0587 -1.6692 -7.5734 8.5856 -15.0562 6.4706 1.0587 -1.6692 -7.5734 32.8094 -2.5837 6.1483 -38.6619 12.3430 -14.0253 -16.2714 5.8102 13.7554 -20.3675 -4886.3487 -3127.0131 -1027.5275 63.3227 -68.1433 -25.6876 -32.0727 -16.0075 -19.8842 -1234.4668 -979.7766 -650.6742 -0.8113 -16.8260 28.4615 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2023-02-21T00:00:00.000 0 Wavefunction ethalfluralin CONF19 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1268.687539 RMSD=3.366e-09 Dipole=-1.0384104,-0.4473459,0.2685667 Quadrupole=6.2904399,-9.3060767,3.0156368,2.0313154,0.6178274,7.504497 PG=C01 [X(C13H14F3N3O4)] 0 4.1144208489 -0.5637151505 1.0396887458 0 3.9941440996 1.4545788247 0.230872831 0 4.2197204673 -0.2439643464 -1.1048550256 0 -1.1776952328 -2.5324864864 1.5336432299 0 -1.5966724125 1.8102420736 -2.0910878537 0 -0.0446394421 -3.6009487401 0.0275772906 0 -0.2997056848 3.2187811844 -1.0823543178 0 -2.0971021063 -0.4089799604 -0.2983328748 0 -0.4200103738 -2.5725348652 0.5770241491 0 -0.7095140446 2.079264105 -1.2851938044 0 -0.7359449949 -0.2349591038 -0.2923796885 0 -3.0295711408 0.6577823047 0.0959481185 0 -2.6861056819 -1.5028593709 -1.1061200953 0 0.1346201262 -1.2922147348 0.0880556399 0 -0.0473617484 0.9699926258 -0.5943842561 0 2.1083929085 0.0491256765 -0.0598215299 0 1.5058589413 -1.1888207605 0.1717515149 0 1.3285395341 1.1280075936 -0.4343720819 0 -2.5578678375 1.4801937187 1.2743199793 0 -3.713973941 -2.3730039484 -0.3890554874 0 3.5998283582 0.1788142956 0.0305756298 0 -2.1766762677 0.7192675045 2.5164079947 0 -2.5492473722 2.8128130389 1.2081826351 0 -3.9449713885 0.1442558706 0.4014393865 0 -3.2922522215 1.2963994834 -0.7534030847 0 -3.147284305 -1.0333084128 -1.9848306749 0 -1.872728587 -2.1188611856 -1.4918112649 0 2.0908101449 -2.0480616842 0.4756613241 0 1.7772011281 2.0839668939 -0.6664139849 0 -3.294424707 -2.8607568112 0.4915333745 0 -4.5940392584 -1.8041359291 -0.0815984183 0 -4.0539429908 -3.1478744425 -1.0823766974 0 -2.9688149737 0.0159707992 2.7960863814 0 -1.2736914601 0.1211828805 2.3622871683 0 -1.9964082172 1.3965176736 3.3537444474 0 -2.8201658028 3.3410049872 0.2997670818 0 -2.272066764 3.4194062036 2.0646093455 Gaussian 16 21-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C13H14F3N3O4)] 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1144,-.5637,1.0397;3.9941,1.4546,.2309;4.2197,-.244,-1.1049;-1.1777,-2.5325,1.5336;-1.5967,1.8102,-2.0911;-.0446,-3.6009,.0276;-.2997,3.2188,-1.0824;-2.0971,-.409,-.2983;-.42,-2.5725,.577;-.7095,2.0793,-1.2852;-.7359,-.235,-.2924;-3.0296,.6578,.0959;-2.6861,-1.5029,-1.1061;.1346,-1.2922,.0881;-.0474,.97,-.5944;2.1084,.0491,-.0598;1.5059,-1.1888,.1718;1.3285,1.128,-.4344;-2.5579,1.4802,1.2743;-3.714,-2.373,-.3891;3.5998,.1788,.0306;-2.1767,.7193,2.5164;-2.5492,2.8128,1.2082;-3.945,.1443,.4014;-3.2923,1.2964,-.7534;-3.1473,-1.0333,-1.9848;-1.8727,-2.1189,-1.4918;2.0908,-2.0481,.4757;1.7772,2.084,-.6664;-3.2944,-2.8608,.4915;-4.594,-1.8041,-.0816;-4.0539,-3.1479,-1.0824;-2.9688,.016,2.7961;-1.2737,.1212,2.3623;-1.9964,1.3965,3.3537;-2.8202,3.341,.2998;-2.2721,3.4194,2.0646; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/ethalfluralin/gaussian/oct #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 ethalfluralin CONF19 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 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 613 A 590 A 590 940 613 86 86 2142.4899558415 37 37 37 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 -0.0481303693 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.177650 0.000000 2.170806 2.172580 0.000000 5.668028 6.658966 6.428927 0.000000 6.932101 6.064258 6.246827 5.672170 0.000000 5.248518 6.473906 5.544052 2.166486 6.014859 0.000000 6.188284 4.824326 5.693534 6.378980 2.164174 6.914168 0.000000 6.355884 6.391885 6.370240 2.951394 2.896437 3.808869 4.123830 0.000000 4.981012 5.985167 5.456928 1.220987 5.264227 1.224921 6.025558 2.873997 0.000000 5.971664 4.981274 5.452272 5.425245 1.228368 5.867729 1.227838 3.015071 5.019054 0.000000 5.040688 5.049958 5.021834 2.967850 2.856405 3.451110 3.569690 1.372249 2.513949 2.518334 0.000000 7.308852 7.070054 7.403196 3.959069 2.857357 5.201085 3.924191 1.470693 4.180453 3.051365 2.491688 0.000000 7.192611 7.426960 7.019633 3.209951 3.624040 3.558735 5.290497 1.481897 3.018670 4.095191 2.464320 2.496259 0.000000 4.156336 4.739325 4.382911 2.313043 4.167887 2.316472 4.680554 2.431046 1.478487 3.737010 1.421409 3.716807 3.070329 0.000000 4.726826 4.153269 4.465676 4.251296 2.312251 4.613063 2.314917 2.488101 3.749742 1.464973 1.420304 3.076948 3.652375 2.369900 0.000000 2.368258 2.369780 2.373963 4.472385 4.577672 4.238659 4.109894 4.237091 3.697499 3.682879 2.867934 5.176234 5.146903 2.390992 2.404378 0.000000 2.819338 3.630788 3.144443 3.295702 4.872425 2.871096 4.925424 3.716243 2.405802 4.208437 2.480112 4.897532 4.393648 1.377676 2.767659 1.396132 0.000000 3.577138 2.766703 3.269676 4.853196 3.430308 4.945912 2.728076 3.757108 4.215965 2.404672 2.477890 4.415369 4.846657 2.748791 1.394158 1.382912 2.401358 0.000000 6.982267 6.634629 7.387076 4.251321 3.515508 5.804196 3.698094 2.500904 4.634789 3.213473 2.952236 1.512423 3.818579 4.042643 3.170962 5.059830 4.985295 4.260027 0.000000 8.160797 8.628429 8.245525 3.186678 4.987928 3.891715 6.588319 2.545564 3.438505 5.445414 3.667320 3.144726 1.525728 4.025844 4.966068 6.314670 5.381770 6.138899 4.353221 0.000000 1.354424 1.350251 1.360960 5.695182 5.845223 5.250596 5.068173 5.736610 4.901799 4.890132 4.367429 6.647001 6.605533 3.764957 3.783984 1.499790 2.505008 2.505174 6.415428 7.757549 0.000000 6.588220 6.621433 7.413181 3.540861 4.770288 5.422557 4.766726 3.033487 4.205122 4.295851 3.297809 2.567068 4.280196 3.909610 3.778078 5.044588 4.764376 4.600077 1.505689 4.512997 6.311851 0.000000 7.472202 6.753955 7.779007 5.528047 3.577392 6.985931 3.236017 3.585244 5.825288 3.184280 3.850801 2.472233 4.898955 5.030813 3.592307 5.562321 5.790609 4.535834 1.334287 5.549816 6.792337 2.496637 0.000000 8.115565 8.048329 8.311548 4.013060 3.808242 5.420232 4.994228 2.051919 4.453890 4.130033 3.305002 1.093157 2.563292 4.336441 4.106686 6.071658 5.616173 5.429205 2.114405 2.648554 7.553988 2.816132 3.117704 0.000000 7.844362 7.354277 7.676325 4.935818 2.220006 5.927979 3.571988 2.131617 4.998846 2.750675 3.015345 1.094637 2.885771 4.376349 3.265141 5.586029 5.482162 4.634852 2.164431 3.711485 7.025980 3.502750 2.588317 1.757025 0.000000 7.880393 7.880287 7.461245 4.301915 3.240597 4.502107 5.196483 2.082533 4.046028 4.015012 3.052263 2.683894 1.097860 3.890345 3.944119 5.700830 5.130962 5.206554 4.157784 2.159264 7.145253 4.926941 5.034445 2.777993 2.639123 0.000000 6.683781 7.082183 6.386150 3.131698 3.984117 2.801256 5.579649 2.097243 2.568324 4.361194 2.505993 3.401325 1.090779 2.684916 3.698426 4.753955 3.879081 4.680647 4.590653 2.161213 6.127467 4.920689 5.662955 3.605591 3.771512 1.745275 0.000000 2.572239 3.993882 3.207033 3.469455 5.922182 2.678130 5.990126 4.563361 2.567015 5.289352 3.444963 5.803799 5.061443 2.132656 3.850380 2.164543 1.082970 3.390669 5.890386 5.877826 2.726575 5.480347 6.759795 6.422026 6.455492 5.875490 4.425562 0.000000 3.922194 2.473073 3.402557 5.906209 3.672553 6.009908 2.402988 4.621741 5.296875 2.562550 3.439945 5.071514 5.742802 3.829608 2.138962 2.149005 3.389290 1.081203 4.787882 7.077748 2.727154 5.256035 4.771109 6.135638 5.131003 5.975465 5.627347 4.298412 0.000000 7.776109 8.474273 8.115321 2.382079 5.600940 3.365151 6.957460 2.840542 2.890093 5.851695 3.749020 3.550599 2.183216 3.792290 5.137828 6.161319 5.093167 6.175706 4.472038 1.090578 7.548656 4.262165 5.766998 3.075944 4.339564 3.081168 2.550546 5.446235 7.177223 0.000000 8.867537 9.190960 9.009082 3.848494 5.107444 4.892596 6.683750 2.868472 4.294967 5.623075 4.170328 2.922349 2.186464 4.759314 5.350796 6.953966 6.136086 6.618070 4.095281 1.092088 8.431141 4.354405 5.211615 2.109703 3.429182 2.511885 3.081117 6.712470 7.486792 1.770290 0.000000 8.826279 9.363702 8.768506 3.936377 5.624820 4.184709 7.391116 3.456225 4.036099 6.208810 4.485341 4.113491 2.139537 4.728366 5.766078 7.017180 6.026784 6.904650 5.404746 1.093937 8.419367 5.606262 6.560531 3.612715 4.521058 2.471405 2.446263 6.433899 7.845217 1.771016 1.760368 0.000000 7.320738 7.558618 8.182906 3.361028 5.383926 5.412721 5.694246 3.242822 4.256877 5.100830 3.819332 2.776033 4.196902 4.321584 4.576061 5.825405 5.325539 5.489968 2.151418 4.050628 7.128930 1.095596 3.243424 2.589145 3.787213 4.897959 4.913754 5.936700 6.228177 3.700344 3.772958 5.121513 0.000000 5.590179 5.837034 6.506303 2.781695 4.773865 4.562423 4.733848 2.835133 3.342462 4.178097 2.731898 2.916735 4.081945 3.025420 3.311536 4.160565 3.773653 3.950520 2.163260 4.443628 5.402906 1.094002 3.194350 3.313788 3.894001 4.872436 4.497857 4.425477 4.725833 4.058947 4.550180 5.502930 1.752910 0.000000 6.821994 6.755917 7.823717 4.406828 5.475140 6.312484 5.087083 4.075246 5.093975 4.862303 4.188640 3.496626 5.363997 4.736590 4.423621 5.506114 5.392117 5.047495 2.155515 5.582820 6.621489 1.091923 2.629631 3.752488 4.307888 5.977370 5.987704 6.070737 5.556473 5.291643 5.365953 6.675636 1.778333 1.769685 0.000000 7.992673 7.070938 8.024024 6.222384 3.091336 7.481200 2.877137 3.865609 6.388080 2.925567 4.181164 2.699088 5.045544 5.499301 3.756281 5.937715 6.264998 4.758999 2.116878 5.824368 7.161581 3.493005 1.085174 3.390388 2.347860 4.945807 5.823876 7.293193 4.863068 6.222825 5.455689 6.748191 4.160476 4.124661 3.713002 0.000000 7.596245 6.818250 8.099944 6.074916 4.507259 7.641748 3.719387 4.502294 6.445648 3.931760 4.611882 3.475055 5.869723 5.647856 4.244901 5.921184 6.252311 4.945683 2.113477 6.453804 7.008415 2.739338 1.085473 4.036255 3.672755 6.081993 6.593937 7.173051 5.063443 6.554405 6.105993 7.497185 3.550196 3.458850 2.414526 1.849656 0.000000 C13H14F3N3O4 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1637,.9173,1.0629;-4.1777,-1.1924,.5233;-4.362,.3285,-1.0172;1.238,2.6324,1.1422;1.3006,-2.1604,-1.8907;.109,3.5586,-.4582;-.0311,-3.351,-.6689;1.9796,.2409,-.4203;.4497,2.5906,.2107;.4299,-2.2723,-1.0314;.6123,.146,-.3526;2.8687,-.8165,.084;2.5955,1.1858,-1.3814;-.1879,1.291,-.0897;-.1485,-1.0473,-.4738;-2.2329,.055,-.0035;-1.5588,1.2767,.046;-1.5241,-1.1055,-.2551;2.3972,-1.4513,1.3732;3.6922,2.0824,-.8146;-3.7249,.0223,.1458;2.1007,-.5154,2.5149;2.3168,-2.7786,1.4831;3.8199,-.3201,.293;3.0673,-1.5737,-.6812;2.9999,.5811,-2.2036;1.8021,1.7914,-1.8213;-2.087,2.1996,.251;-2.03,-2.0567,-.3465;3.3304,2.7031,.0059;4.5519,1.5096,-.4603;4.0471,2.7404,-1.6132;2.9379,.1725,2.6769;1.2252,.1075,2.3094;1.9155,-1.0671,3.4388;2.5273,-3.4346,.6447;2.0392,-3.2524,2.4194; 0.3465462 0.2087046 0.1595438 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= 590 RedAO= T EigKep= 2.22D-06 NBF= 590 NBsUse= 586 1.00D-06 EigRej= 6.18D-07 NBFU= 586 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= 611 611 611 611 611 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1268.68753898075 -1268.68753898 1 1.264150853222e+03 -7.259404597669e+03 2.584115656684e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323857732 LenY= 11323481350 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 2.5225 491.52 0.0177 0.000 86 87 0.54221 86 88 -0.45046 -1268.59483975 2 Singlet-A 2.7011 459.01 0.0438 0.000 86 87 0.44994 86 88 0.54039 3 Singlet-A 3.2313 383.70 0.0167 0.000 85 87 0.63235 85 88 0.31099 4 Singlet-A 3.4943 354.82 0.0020 0.000 85 87 -0.31168 85 88 0.63301 5 Singlet-A 3.7974 326.49 0.0252 0.000 79 88 -0.10926 82 87 -0.34412 83 87 -0.29761 84 87 0.17472 84 88 0.44395 6 Singlet-A 3.8142 325.06 0.0141 0.000 79 87 -0.11277 79 88 0.11263 82 87 -0.11527 82 88 -0.23590 83 88 -0.30062 84 87 0.43222 84 88 -0.25771 7 Singlet-A 4.2907 288.96 0.0967 0.000 82 87 0.11449 83 87 0.15560 84 87 0.16067 86 89 0.59382 86 90 0.20693 8 Singlet-A 4.3496 285.04 0.0285 0.000 76 88 -0.13170 79 88 0.16122 80 87 -0.17785 83 87 0.45400 83 88 -0.13053 84 88 0.28341 86 89 -0.22867 9 Singlet-A 4.4501 278.61 0.0036 0.000 76 87 -0.17481 76 88 0.10981 77 87 -0.14084 78 88 0.16804 79 87 0.20357 80 88 -0.26369 82 88 -0.12365 83 87 0.11530 83 88 0.33973 84 87 0.21166 86 90 -0.25834 10 Singlet-A 4.5056 275.18 0.0343 0.000 76 87 -0.14679 76 88 0.15750 77 87 -0.10562 80 88 -0.21105 82 88 -0.16682 84 87 -0.11452 86 89 -0.15550 86 90 0.54519 PT13798.100S 2023-02-21T20:59:35.000 -24.72962 -24.72785 -24.72391 -19.19045 -19.18985 -19.18091 -19.17829 -14.58149 -14.57402 -14.35607 -10.44786 -10.27873 -10.26276 -10.26174 -10.23140 -10.22932 -10.22869 -10.21325 -10.20960 -10.18894 -10.16171 -10.16072 -10.15953 -1.33293 -1.26750 -1.25688 -1.24737 -1.24138 -1.09308 -1.08140 -0.98237 -0.91770 -0.85884 -0.83809 -0.81425 -0.76868 -0.74634 -0.73517 -0.72857 -0.69298 -0.68642 -0.65614 -0.62467 -0.61973 -0.61171 -0.61106 -0.60260 -0.57933 -0.56874 -0.55948 -0.55261 -0.55134 -0.54694 -0.53498 -0.51391 -0.51072 -0.49147 -0.48901 -0.48246 -0.47637 -0.46999 -0.45337 -0.44864 -0.44741 -0.44292 -0.43152 -0.42685 -0.42471 -0.41393 -0.40747 -0.40002 -0.38863 -0.37627 -0.37001 -0.36161 -0.35145 -0.34669 -0.34490 -0.34366 -0.33848 -0.33727 -0.32656 -0.31059 -0.29933 -0.26241 -0.23840 -0.11529 -0.11171 -0.05567 -0.04327 -0.00503 0.00410 0.01920 0.02150 0.02511 0.02832 0.03760 0.04207 0.04437 0.04742 0.05303 0.05781 0.06168 0.06580 0.06749 0.07498 0.07752 0.08162 0.08434 0.08907 0.09321 0.09448 0.10143 0.10622 0.10923 0.11216 0.11500 0.11714 0.12072 0.12561 0.12867 0.13087 0.13591 0.14209 0.14824 0.15268 0.15440 0.15676 0.16143 0.16496 0.16683 0.16844 0.17196 0.17356 0.17816 0.18005 0.18260 0.18467 0.18822 0.19129 0.19709 0.19888 0.20270 0.20612 0.21070 0.21398 0.21628 0.22001 0.22195 0.22255 0.22873 0.23052 0.23345 0.23508 0.23557 0.23844 0.24178 0.24797 0.25105 0.25269 0.25846 0.26252 0.26732 0.27122 0.27303 0.28156 0.28473 0.28577 0.28704 0.29197 0.29574 0.30425 0.30658 0.31066 0.31199 0.31616 0.32367 0.32608 0.32768 0.33313 0.33787 0.33969 0.34205 0.34445 0.34891 0.35415 0.35688 0.35739 0.35969 0.36746 0.36845 0.37210 0.38049 0.38163 0.38496 0.39291 0.39665 0.39939 0.40171 0.40782 0.41213 0.41614 0.42550 0.42810 0.43912 0.44255 0.44663 0.45113 0.45743 0.46005 0.46608 0.46824 0.47242 0.48354 0.49175 0.49409 0.50031 0.51470 0.51955 0.52286 0.53755 0.54595 0.54704 0.57269 0.57678 0.58420 0.58830 0.60618 0.60836 0.60986 0.61422 0.62343 0.62924 0.63837 0.64044 0.65105 0.65347 0.67003 0.67053 0.67652 0.67889 0.68600 0.69042 0.69437 0.69988 0.70049 0.70880 0.71574 0.72014 0.72830 0.72987 0.73563 0.74542 0.74809 0.75902 0.76611 0.77202 0.78125 0.78599 0.79054 0.79662 0.80526 0.81164 0.82610 0.84528 0.85988 0.87084 0.87366 0.88614 0.89957 0.90023 0.91223 0.92228 0.92624 0.93454 0.93763 0.94934 0.95663 0.95984 0.97813 0.98826 0.99301 1.01084 1.01559 1.03478 1.03705 1.04358 1.05946 1.06543 1.08822 1.09155 1.09893 1.10601 1.11905 1.13270 1.15092 1.15449 1.15583 1.16057 1.17703 1.18241 1.19670 1.20650 1.21638 1.21922 1.23296 1.23815 1.24973 1.25634 1.26720 1.28896 1.29875 1.32000 1.34282 1.35464 1.36106 1.37517 1.38264 1.39877 1.40970 1.41611 1.42479 1.42780 1.43311 1.43460 1.44374 1.45441 1.46460 1.46978 1.47953 1.49217 1.49438 1.50087 1.50774 1.50884 1.51538 1.52334 1.54158 1.54819 1.54958 1.56236 1.57488 1.57878 1.58091 1.59691 1.59867 1.61131 1.62176 1.62537 1.63084 1.63143 1.64342 1.64947 1.66642 1.67329 1.67968 1.68722 1.69436 1.71186 1.72031 1.73075 1.74122 1.74412 1.75071 1.76058 1.76412 1.77046 1.77940 1.79381 1.80127 1.81289 1.82053 1.82851 1.83250 1.84179 1.84999 1.86622 1.88051 1.88271 1.90313 1.90677 1.90947 1.92964 1.93268 1.95341 1.97001 1.98181 1.99864 2.01951 2.02636 2.03375 2.04924 2.05668 2.07006 2.07801 2.10719 2.11522 2.12676 2.13673 2.14708 2.15162 2.17498 2.18145 2.19158 2.20058 2.22045 2.22616 2.24408 2.26975 2.29027 2.29471 2.30547 2.33304 2.33755 2.35620 2.35994 2.36914 2.40443 2.41431 2.44095 2.44907 2.46974 2.47141 2.48590 2.49781 2.50770 2.52597 2.54460 2.55704 2.56849 2.58317 2.59011 2.61057 2.61476 2.61940 2.62975 2.63892 2.65467 2.67014 2.68836 2.70264 2.71256 2.72872 2.73737 2.74645 2.75602 2.76265 2.77485 2.79279 2.79320 2.80625 2.81425 2.82208 2.82568 2.83195 2.84762 2.86001 2.86458 2.87434 2.88278 2.89079 2.89665 2.91091 2.92371 2.93306 2.93944 2.94461 2.95654 2.97910 2.98672 3.00194 3.01106 3.03392 3.03972 3.06801 3.07598 3.13204 3.14970 3.17149 3.19216 3.21846 3.24722 3.28337 3.31279 3.32092 3.32878 3.34207 3.36184 3.37754 3.40159 3.43765 3.44986 3.54124 3.54802 3.56449 3.56922 3.59339 3.62867 3.67978 3.70416 3.70652 3.72387 3.73759 3.74431 3.75421 3.75944 3.76230 3.76970 3.77423 3.77652 3.79907 3.81766 3.82100 3.82839 3.83619 3.85931 3.88229 3.90149 3.91172 3.91899 3.94964 3.95812 3.97659 4.08665 4.10856 4.11766 4.14292 4.15947 4.19314 4.25199 4.27646 4.34770 4.51267 4.52923 4.64915 4.71338 4.72996 4.80836 4.85331 4.90153 4.92487 5.04932 5.05703 5.06887 5.07986 5.09021 5.10251 5.11843 5.19464 5.21010 5.68555 5.72370 6.23757 6.24494 6.31897 6.34731 6.36289 6.37649 6.38622 6.40415 6.46385 6.71711 6.73746 23.48598 23.60335 23.76004 23.86912 23.87643 23.92030 23.93894 23.97363 23.98791 24.01954 24.06037 24.13726 24.26807 35.38076 35.41618 35.62715 49.88079 49.88775 49.96628 49.97871 66.74483 66.75536 66.80923 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 F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.112176 -0.127857 -0.075127 0.004572 0.019218 0.020981 -0.011848 0.552254 -0.206506 -0.355028 -0.213136 -0.410313 -0.101453 -0.145038 0.051622 -0.949359 -0.204633 -0.373338 0.400132 -0.449831 1.330807 -0.613226 -0.500523 0.190488 0.185719 0.177491 0.198091 0.205399 0.206194 0.169060 0.156384 0.164921 0.174329 0.167515 0.160705 0.160941 0.152571 -0.00000 2.7177 1.0656 0.4515 2.9538 -133.6540 -157.2957 -135.7690 1.0587 -1.6692 -7.5734 8.5856 -15.0562 6.4706 1.0587 -1.6692 -7.5734 32.8094 -2.5837 6.1483 -38.6619 12.3430 -14.0253 -16.2714 5.8102 13.7554 -20.3675 -4886.3487 -3127.0131 -1027.5275 63.3227 -68.1433 -25.6876 -32.0727 -16.0075 -19.8842 -1234.4668 -979.7766 -650.6742 -0.8113 -16.8260 28.4615 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2023-02-21T00:00:00.000 0 Electronic spectrum ethalfluralin CONF19 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1268.687539 RMSD=3.016e-09 PG=C01 [X(C13H14F3N3O4)] 0 4.1144208489 -0.5637151505 1.0396887458 0 3.9941440996 1.4545788247 0.230872831 0 4.2197204673 -0.2439643464 -1.1048550256 0 -1.1776952328 -2.5324864864 1.5336432299 0 -1.5966724125 1.8102420736 -2.0910878537 0 -0.0446394421 -3.6009487401 0.0275772906 0 -0.2997056848 3.2187811844 -1.0823543178 0 -2.0971021063 -0.4089799604 -0.2983328748 0 -0.4200103738 -2.5725348652 0.5770241491 0 -0.7095140446 2.079264105 -1.2851938044 0 -0.7359449949 -0.2349591038 -0.2923796885 0 -3.0295711408 0.6577823047 0.0959481185 0 -2.6861056819 -1.5028593709 -1.1061200953 0 0.1346201262 -1.2922147348 0.0880556399 0 -0.0473617484 0.9699926258 -0.5943842561 0 2.1083929085 0.0491256765 -0.0598215299 0 1.5058589413 -1.1888207605 0.1717515149 0 1.3285395341 1.1280075936 -0.4343720819 0 -2.5578678375 1.4801937187 1.2743199793 0 -3.713973941 -2.3730039484 -0.3890554874 0 3.5998283582 0.1788142956 0.0305756298 0 -2.1766762677 0.7192675045 2.5164079947 0 -2.5492473722 2.8128130389 1.2081826351 0 -3.9449713885 0.1442558706 0.4014393865 0 -3.2922522215 1.2963994834 -0.7534030847 0 -3.147284305 -1.0333084128 -1.9848306749 0 -1.872728587 -2.1188611856 -1.4918112649 0 2.0908101449 -2.0480616842 0.4756613241 0 1.7772011281 2.0839668939 -0.6664139849 0 -3.294424707 -2.8607568112 0.4915333745 0 -4.5940392584 -1.8041359291 -0.0815984183 0 -4.0539429908 -3.1478744425 -1.0823766974 0 -2.9688149737 0.0159707992 2.7960863814 0 -1.2736914601 0.1211828805 2.3622871683 0 -1.9964082172 1.3965176736 3.3537444474 0 -2.8201658028 3.3410049872 0.2997670818 0 -2.272066764 3.4194062036 2.0646093455 Gaussian 16 21-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C13H14F3N3O4)] 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.1144,-.5637,1.0397;3.9941,1.4546,.2309;4.2197,-.244,-1.1049;-1.1777,-2.5325,1.5336;-1.5967,1.8102,-2.0911;-.0446,-3.6009,.0276;-.2997,3.2188,-1.0824;-2.0971,-.409,-.2983;-.42,-2.5725,.577;-.7095,2.0793,-1.2852;-.7359,-.235,-.2924;-3.0296,.6578,.0959;-2.6861,-1.5029,-1.1061;.1346,-1.2922,.0881;-.0474,.97,-.5944;2.1084,.0491,-.0598;1.5059,-1.1888,.1718;1.3285,1.128,-.4344;-2.5579,1.4802,1.2743;-3.714,-2.373,-.3891;3.5998,.1788,.0306;-2.1767,.7193,2.5164;-2.5492,2.8128,1.2082;-3.945,.1443,.4014;-3.2923,1.2964,-.7534;-3.1473,-1.0333,-1.9848;-1.8727,-2.1189,-1.4918;2.0908,-2.0481,.4757;1.7772,2.084,-.6664;-3.2944,-2.8608,.4915;-4.594,-1.8041,-.0816;-4.0539,-3.1479,-1.0824;-2.9688,.016,2.7961;-1.2737,.1212,2.3623;-1.9964,1.3965,3.3537;-2.8202,3.341,.2998;-2.2721,3.4194,2.0646; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/ethalfluralin/gaussian/oct #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 ethalfluralin CONF19 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 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1161 A 1023 A 1023 1488 1161 86 86 2142.4899558415 37 37 37 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 -0.0481303693 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.177650 0.000000 2.170806 2.172580 0.000000 5.668028 6.658966 6.428927 0.000000 6.932101 6.064258 6.246827 5.672170 0.000000 5.248518 6.473906 5.544052 2.166486 6.014859 0.000000 6.188284 4.824326 5.693534 6.378980 2.164174 6.914168 0.000000 6.355884 6.391885 6.370240 2.951394 2.896437 3.808869 4.123830 0.000000 4.981012 5.985167 5.456928 1.220987 5.264227 1.224921 6.025558 2.873997 0.000000 5.971664 4.981274 5.452272 5.425245 1.228368 5.867729 1.227838 3.015071 5.019054 0.000000 5.040688 5.049958 5.021834 2.967850 2.856405 3.451110 3.569690 1.372249 2.513949 2.518334 0.000000 7.308852 7.070054 7.403196 3.959069 2.857357 5.201085 3.924191 1.470693 4.180453 3.051365 2.491688 0.000000 7.192611 7.426960 7.019633 3.209951 3.624040 3.558735 5.290497 1.481897 3.018670 4.095191 2.464320 2.496259 0.000000 4.156336 4.739325 4.382911 2.313043 4.167887 2.316472 4.680554 2.431046 1.478487 3.737010 1.421409 3.716807 3.070329 0.000000 4.726826 4.153269 4.465676 4.251296 2.312251 4.613063 2.314917 2.488101 3.749742 1.464973 1.420304 3.076948 3.652375 2.369900 0.000000 2.368258 2.369780 2.373963 4.472385 4.577672 4.238659 4.109894 4.237091 3.697499 3.682879 2.867934 5.176234 5.146903 2.390992 2.404378 0.000000 2.819338 3.630788 3.144443 3.295702 4.872425 2.871096 4.925424 3.716243 2.405802 4.208437 2.480112 4.897532 4.393648 1.377676 2.767659 1.396132 0.000000 3.577138 2.766703 3.269676 4.853196 3.430308 4.945912 2.728076 3.757108 4.215965 2.404672 2.477890 4.415369 4.846657 2.748791 1.394158 1.382912 2.401358 0.000000 6.982267 6.634629 7.387076 4.251321 3.515508 5.804196 3.698094 2.500904 4.634789 3.213473 2.952236 1.512423 3.818579 4.042643 3.170962 5.059830 4.985295 4.260027 0.000000 8.160797 8.628429 8.245525 3.186678 4.987928 3.891715 6.588319 2.545564 3.438505 5.445414 3.667320 3.144726 1.525728 4.025844 4.966068 6.314670 5.381770 6.138899 4.353221 0.000000 1.354424 1.350251 1.360960 5.695182 5.845223 5.250596 5.068173 5.736610 4.901799 4.890132 4.367429 6.647001 6.605533 3.764957 3.783984 1.499790 2.505008 2.505174 6.415428 7.757549 0.000000 6.588220 6.621433 7.413181 3.540861 4.770288 5.422557 4.766726 3.033487 4.205122 4.295851 3.297809 2.567068 4.280196 3.909610 3.778078 5.044588 4.764376 4.600077 1.505689 4.512997 6.311851 0.000000 7.472202 6.753955 7.779007 5.528047 3.577392 6.985931 3.236017 3.585244 5.825288 3.184280 3.850801 2.472233 4.898955 5.030813 3.592307 5.562321 5.790609 4.535834 1.334287 5.549816 6.792337 2.496637 0.000000 8.115565 8.048329 8.311548 4.013060 3.808242 5.420232 4.994228 2.051919 4.453890 4.130033 3.305002 1.093157 2.563292 4.336441 4.106686 6.071658 5.616173 5.429205 2.114405 2.648554 7.553988 2.816132 3.117704 0.000000 7.844362 7.354277 7.676325 4.935818 2.220006 5.927979 3.571988 2.131617 4.998846 2.750675 3.015345 1.094637 2.885771 4.376349 3.265141 5.586029 5.482162 4.634852 2.164431 3.711485 7.025980 3.502750 2.588317 1.757025 0.000000 7.880393 7.880287 7.461245 4.301915 3.240597 4.502107 5.196483 2.082533 4.046028 4.015012 3.052263 2.683894 1.097860 3.890345 3.944119 5.700830 5.130962 5.206554 4.157784 2.159264 7.145253 4.926941 5.034445 2.777993 2.639123 0.000000 6.683781 7.082183 6.386150 3.131698 3.984117 2.801256 5.579649 2.097243 2.568324 4.361194 2.505993 3.401325 1.090779 2.684916 3.698426 4.753955 3.879081 4.680647 4.590653 2.161213 6.127467 4.920689 5.662955 3.605591 3.771512 1.745275 0.000000 2.572239 3.993882 3.207033 3.469455 5.922182 2.678130 5.990126 4.563361 2.567015 5.289352 3.444963 5.803799 5.061443 2.132656 3.850380 2.164543 1.082970 3.390669 5.890386 5.877826 2.726575 5.480347 6.759795 6.422026 6.455492 5.875490 4.425562 0.000000 3.922194 2.473073 3.402557 5.906209 3.672553 6.009908 2.402988 4.621741 5.296875 2.562550 3.439945 5.071514 5.742802 3.829608 2.138962 2.149005 3.389290 1.081203 4.787882 7.077748 2.727154 5.256035 4.771109 6.135638 5.131003 5.975465 5.627347 4.298412 0.000000 7.776109 8.474273 8.115321 2.382079 5.600940 3.365151 6.957460 2.840542 2.890093 5.851695 3.749020 3.550599 2.183216 3.792290 5.137828 6.161319 5.093167 6.175706 4.472038 1.090578 7.548656 4.262165 5.766998 3.075944 4.339564 3.081168 2.550546 5.446235 7.177223 0.000000 8.867537 9.190960 9.009082 3.848494 5.107444 4.892596 6.683750 2.868472 4.294967 5.623075 4.170328 2.922349 2.186464 4.759314 5.350796 6.953966 6.136086 6.618070 4.095281 1.092088 8.431141 4.354405 5.211615 2.109703 3.429182 2.511885 3.081117 6.712470 7.486792 1.770290 0.000000 8.826279 9.363702 8.768506 3.936377 5.624820 4.184709 7.391116 3.456225 4.036099 6.208810 4.485341 4.113491 2.139537 4.728366 5.766078 7.017180 6.026784 6.904650 5.404746 1.093937 8.419367 5.606262 6.560531 3.612715 4.521058 2.471405 2.446263 6.433899 7.845217 1.771016 1.760368 0.000000 7.320738 7.558618 8.182906 3.361028 5.383926 5.412721 5.694246 3.242822 4.256877 5.100830 3.819332 2.776033 4.196902 4.321584 4.576061 5.825405 5.325539 5.489968 2.151418 4.050628 7.128930 1.095596 3.243424 2.589145 3.787213 4.897959 4.913754 5.936700 6.228177 3.700344 3.772958 5.121513 0.000000 5.590179 5.837034 6.506303 2.781695 4.773865 4.562423 4.733848 2.835133 3.342462 4.178097 2.731898 2.916735 4.081945 3.025420 3.311536 4.160565 3.773653 3.950520 2.163260 4.443628 5.402906 1.094002 3.194350 3.313788 3.894001 4.872436 4.497857 4.425477 4.725833 4.058947 4.550180 5.502930 1.752910 0.000000 6.821994 6.755917 7.823717 4.406828 5.475140 6.312484 5.087083 4.075246 5.093975 4.862303 4.188640 3.496626 5.363997 4.736590 4.423621 5.506114 5.392117 5.047495 2.155515 5.582820 6.621489 1.091923 2.629631 3.752488 4.307888 5.977370 5.987704 6.070737 5.556473 5.291643 5.365953 6.675636 1.778333 1.769685 0.000000 7.992673 7.070938 8.024024 6.222384 3.091336 7.481200 2.877137 3.865609 6.388080 2.925567 4.181164 2.699088 5.045544 5.499301 3.756281 5.937715 6.264998 4.758999 2.116878 5.824368 7.161581 3.493005 1.085174 3.390388 2.347860 4.945807 5.823876 7.293193 4.863068 6.222825 5.455689 6.748191 4.160476 4.124661 3.713002 0.000000 7.596245 6.818250 8.099944 6.074916 4.507259 7.641748 3.719387 4.502294 6.445648 3.931760 4.611882 3.475055 5.869723 5.647856 4.244901 5.921184 6.252311 4.945683 2.113477 6.453804 7.008415 2.739338 1.085473 4.036255 3.672755 6.081993 6.593937 7.173051 5.063443 6.554405 6.105993 7.497185 3.550196 3.458850 2.414526 1.849656 0.000000 C13H14F3N3O4 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 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.1637,.9173,1.0629;-4.1777,-1.1924,.5233;-4.362,.3285,-1.0172;1.238,2.6324,1.1422;1.3006,-2.1604,-1.8907;.109,3.5586,-.4582;-.0311,-3.351,-.6689;1.9796,.2409,-.4203;.4497,2.5906,.2107;.4299,-2.2723,-1.0314;.6123,.146,-.3526;2.8687,-.8165,.084;2.5955,1.1858,-1.3814;-.1879,1.291,-.0897;-.1485,-1.0473,-.4738;-2.2329,.055,-.0035;-1.5588,1.2767,.046;-1.5241,-1.1055,-.2551;2.3972,-1.4513,1.3732;3.6922,2.0824,-.8146;-3.7249,.0223,.1458;2.1007,-.5154,2.5149;2.3168,-2.7786,1.4831;3.8199,-.3201,.293;3.0673,-1.5737,-.6812;2.9999,.5811,-2.2036;1.8021,1.7914,-1.8213;-2.087,2.1996,.251;-2.03,-2.0567,-.3465;3.3304,2.7031,.0059;4.5519,1.5096,-.4603;4.0471,2.7404,-1.6132;2.9379,.1725,2.6769;1.2252,.1075,2.3094;1.9155,-1.0671,3.4388;2.5273,-3.4346,.6447;2.0392,-3.2524,2.4194; 0.3465462 0.2087046 0.1595438 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= 1023 RedAO= T EigKep= 1.67D-06 NBF= 1023 NBsUse= 1018 1.00D-06 EigRej= 4.62D-07 NBFU= 1018 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= 1150 1150 1150 1150 1150 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1268.69127346418 -1268.73103324720 -0.039759783020 -1268.77069786724 -0.039664620040 -1268.77152959136 -0.000831724122 -1268.77161584218 -0.000086250815 -1268.77162055959 -0.000004717413 -1268.77162164590 -0.000001086313 -1268.77162173475 -0.000000088844 -1268.77162178043 -0.000000045680 -1268.77162178168 -0.000000001256 -1268.77162178195 -0.000000000269 -1268.77162178178 0.000000000169 -1268.77162178 12 1.263694594388e+03 -7.259632232259e+03 2.584715467307e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321905240 LenY= 11320556158 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. PT16118S 2023-02-21T21:33:13.000 -24.72719 -24.72548 -24.72170 -19.18856 -19.18808 -19.17910 -19.17652 -14.57847 -14.57107 -14.35403 -10.44240 -10.27534 -10.25969 -10.25854 -10.22843 -10.22603 -10.22546 -10.21128 -10.20745 -10.18754 -10.16030 -10.15948 -10.15803 -1.32662 -1.26126 -1.25058 -1.24237 -1.23667 -1.08759 -1.07586 -0.97892 -0.91402 -0.85491 -0.83443 -0.81251 -0.76645 -0.74291 -0.73235 -0.72537 -0.69147 -0.68440 -0.65299 -0.62196 -0.61741 -0.60811 -0.60750 -0.59999 -0.57625 -0.56556 -0.55764 -0.55058 -0.54865 -0.54417 -0.53233 -0.51223 -0.50794 -0.48913 -0.48671 -0.48066 -0.47398 -0.46839 -0.45161 -0.44698 -0.44576 -0.44180 -0.42985 -0.42494 -0.42241 -0.41103 -0.40677 -0.39884 -0.38774 -0.37560 -0.36915 -0.36075 -0.34984 -0.34526 -0.34355 -0.34211 -0.33685 -0.33592 -0.32514 -0.30899 -0.29781 -0.26200 -0.23709 -0.11281 -0.10888 -0.05370 -0.04124 -0.00515 0.00295 0.01789 0.02022 0.02369 0.02780 0.03632 0.04087 0.04286 0.04629 0.05205 0.05671 0.06010 0.06477 0.06792 0.07355 0.07612 0.08002 0.08302 0.08819 0.09109 0.09288 0.10064 0.10390 0.10864 0.11002 0.11272 0.11686 0.11777 0.12320 0.12542 0.12767 0.13380 0.14019 0.14529 0.14972 0.15168 0.15427 0.15864 0.16137 0.16437 0.16500 0.16808 0.17028 0.17485 0.17503 0.17779 0.18082 0.18445 0.18773 0.19312 0.19405 0.19949 0.20157 0.20729 0.20784 0.21116 0.21316 0.21462 0.21715 0.22394 0.22433 0.22524 0.22710 0.22968 0.23069 0.23649 0.24143 0.24412 0.24654 0.25356 0.25571 0.25986 0.26516 0.26664 0.27246 0.27481 0.27521 0.27851 0.28402 0.28768 0.29340 0.29525 0.29935 0.30034 0.30316 0.31330 0.31436 0.31665 0.32006 0.32709 0.32759 0.33141 0.33301 0.33357 0.33907 0.34081 0.34481 0.34775 0.34905 0.35296 0.35674 0.35952 0.36056 0.36712 0.36945 0.37316 0.37907 0.38212 0.38387 0.38717 0.39112 0.39217 0.39871 0.40087 0.40855 0.41254 0.41420 0.41678 0.41939 0.42763 0.43092 0.43251 0.43773 0.44186 0.44235 0.44813 0.45308 0.45532 0.46026 0.46245 0.46302 0.47111 0.47633 0.48239 0.48602 0.48847 0.49339 0.50286 0.50948 0.51183 0.51350 0.52182 0.52351 0.52684 0.52871 0.53728 0.54150 0.54728 0.54771 0.55558 0.56064 0.56459 0.57358 0.57823 0.58495 0.59129 0.59180 0.59388 0.59797 0.60706 0.61047 0.61339 0.61871 0.62061 0.62565 0.63142 0.63892 0.63987 0.64445 0.64617 0.64814 0.65183 0.65878 0.66072 0.66723 0.67282 0.67560 0.68344 0.69097 0.69449 0.69712 0.70496 0.71276 0.71527 0.72220 0.72762 0.73228 0.73498 0.73779 0.74198 0.74613 0.75080 0.75943 0.76557 0.76980 0.77406 0.77676 0.78693 0.79217 0.79440 0.79499 0.80176 0.81796 0.82050 0.82318 0.82877 0.83479 0.83821 0.84100 0.85670 0.86037 0.86980 0.87610 0.87850 0.88788 0.89633 0.89950 0.90493 0.91034 0.91697 0.92671 0.92831 0.94737 0.95666 0.96270 0.97027 0.97455 0.97665 0.98452 0.99700 1.00042 1.00430 1.00892 1.01420 1.03112 1.03590 1.03806 1.04760 1.05076 1.05557 1.05826 1.05981 1.07059 1.07780 1.08344 1.08968 1.09374 1.09842 1.10091 1.10632 1.11167 1.11615 1.11734 1.12188 1.12522 1.13060 1.13805 1.14213 1.14322 1.15137 1.15386 1.16218 1.16719 1.17116 1.17628 1.17823 1.17960 1.18901 1.19304 1.19906 1.20394 1.21050 1.21220 1.21307 1.21993 1.22413 1.23070 1.23209 1.23781 1.24687 1.24987 1.25589 1.26165 1.26997 1.27088 1.27704 1.28354 1.28498 1.29245 1.29631 1.30736 1.31083 1.31413 1.31526 1.31817 1.32348 1.33032 1.33451 1.34313 1.34377 1.35267 1.35328 1.35666 1.36416 1.36845 1.36876 1.37108 1.37401 1.38612 1.39117 1.40095 1.40361 1.40624 1.40882 1.41761 1.42267 1.42948 1.42977 1.44058 1.44456 1.44812 1.45446 1.45596 1.46049 1.46965 1.47147 1.47358 1.47762 1.48472 1.49041 1.49388 1.50300 1.50721 1.52112 1.52300 1.52966 1.53245 1.53833 1.53969 1.55383 1.55631 1.55749 1.56541 1.56946 1.58264 1.59041 1.59551 1.60122 1.61388 1.61692 1.62336 1.62636 1.63716 1.64611 1.64888 1.66107 1.66262 1.67842 1.68397 1.69486 1.69648 1.70489 1.71553 1.72289 1.72825 1.73261 1.74695 1.75131 1.76136 1.76343 1.77088 1.79351 1.80101 1.80398 1.81456 1.81655 1.82219 1.82596 1.84305 1.84534 1.85888 1.86547 1.87284 1.88440 1.89614 1.90236 1.91088 1.92134 1.93300 1.93546 1.95573 1.95849 1.97280 1.98186 1.99128 2.00386 2.00985 2.01876 2.02555 2.02742 2.04475 2.05257 2.05612 2.06883 2.07728 2.09837 2.11411 2.12521 2.13132 2.13944 2.14962 2.16346 2.17438 2.18039 2.18254 2.19117 2.21012 2.21090 2.22834 2.23100 2.24318 2.24801 2.25887 2.26527 2.27735 2.28687 2.29167 2.30856 2.31091 2.32740 2.33325 2.36384 2.38138 2.38946 2.39093 2.41082 2.42379 2.43366 2.44103 2.46342 2.47330 2.48410 2.48560 2.48955 2.51271 2.51826 2.55221 2.55938 2.56654 2.57986 2.58415 2.60130 2.62500 2.63653 2.65381 2.66368 2.67846 2.68813 2.69881 2.71320 2.72047 2.73795 2.75440 2.75896 2.76891 2.79270 2.79871 2.80368 2.82093 2.84486 2.84718 2.86498 2.86734 2.87710 2.89016 2.89409 2.90216 2.90816 2.92968 2.93893 2.95062 2.95459 2.95824 2.97639 2.98251 2.98515 2.99333 3.00109 3.00480 3.01353 3.02045 3.03717 3.04057 3.04426 3.06511 3.07126 3.07675 3.09066 3.10030 3.10282 3.12061 3.12810 3.13640 3.14990 3.16141 3.17316 3.17571 3.18142 3.19151 3.19973 3.20188 3.20623 3.21527 3.22321 3.22471 3.24207 3.24449 3.24810 3.25392 3.26234 3.27560 3.28141 3.29087 3.29343 3.30820 3.32205 3.32935 3.34118 3.34846 3.35324 3.35797 3.37307 3.37626 3.37978 3.38979 3.39469 3.40329 3.40716 3.41358 3.42108 3.44044 3.44645 3.45447 3.46191 3.46792 3.48047 3.49164 3.50169 3.50355 3.51163 3.52285 3.52803 3.54020 3.54649 3.55139 3.56473 3.57113 3.57710 3.58267 3.59978 3.61414 3.61962 3.62561 3.63606 3.63811 3.64788 3.65192 3.65678 3.67298 3.68750 3.69092 3.71361 3.72016 3.73263 3.74115 3.74910 3.76319 3.76766 3.77583 3.78937 3.80968 3.82330 3.82859 3.84888 3.85412 3.88883 3.89918 3.91958 3.92220 3.94061 3.94593 3.96872 3.98090 3.98493 3.99587 4.01225 4.02387 4.03614 4.03933 4.06172 4.07491 4.09542 4.10918 4.11031 4.13560 4.14437 4.14965 4.16390 4.17211 4.17807 4.18840 4.22134 4.23073 4.24037 4.25147 4.26232 4.26543 4.28103 4.28942 4.30982 4.31362 4.33883 4.34334 4.35152 4.35747 4.36444 4.37472 4.38146 4.38672 4.39736 4.40686 4.42065 4.42950 4.43551 4.45498 4.45798 4.46499 4.47233 4.48501 4.49035 4.50716 4.51955 4.53522 4.53993 4.54867 4.55922 4.57210 4.59448 4.59930 4.60664 4.62019 4.63583 4.63958 4.64605 4.66182 4.66297 4.67377 4.68523 4.69512 4.69964 4.70398 4.71023 4.71622 4.72451 4.72555 4.73993 4.74447 4.76076 4.76324 4.77259 4.78967 4.80528 4.81043 4.82327 4.82767 4.84390 4.85896 4.87971 4.88634 4.90986 4.92217 4.92546 4.93221 4.95620 4.96984 4.97838 4.98228 5.01148 5.02271 5.03599 5.03890 5.04414 5.06791 5.08644 5.09427 5.10272 5.10887 5.14690 5.15395 5.16195 5.16911 5.18263 5.18426 5.23537 5.27217 5.28107 5.31843 5.33133 5.36051 5.38599 5.41019 5.43075 5.45232 5.46778 5.47249 5.49797 5.51068 5.53943 5.55131 5.56661 5.57890 5.59044 5.60609 5.63100 5.65244 5.67590 5.69846 5.70916 5.72915 5.75294 5.77246 5.77489 5.81064 5.81917 5.82286 5.83717 5.86605 5.87148 5.89003 5.91319 5.93576 5.94918 6.02253 6.11909 6.18254 6.23613 6.24402 6.33455 6.36752 6.40013 6.40469 6.44502 6.47266 6.47329 6.48582 6.51287 6.52185 6.52929 6.54909 6.58244 6.58783 6.59435 6.60644 6.62266 6.62455 6.66318 6.68460 6.71536 6.72622 6.73921 6.78175 6.82899 6.83238 6.84353 6.89318 6.92206 7.02735 7.04925 7.08082 7.08898 7.12014 7.13848 7.16562 7.19213 7.20078 7.22528 7.23453 7.25529 7.27366 7.27638 7.29271 7.31383 7.32073 7.32915 7.34632 7.35173 7.36228 7.38952 7.39583 7.42007 7.42955 7.44650 7.46319 7.46856 7.50674 7.51696 7.53255 7.54528 7.56856 7.58704 7.61524 7.64816 7.65652 7.66870 7.68818 7.69150 7.72622 7.74627 7.77520 7.80434 7.82853 7.85269 7.86441 7.88308 7.94555 7.95160 7.96516 7.97191 7.99488 8.01332 8.02251 8.06351 8.09832 8.10425 8.12955 8.13862 8.15067 8.15574 8.21708 8.27573 8.30818 8.32050 8.33766 8.35355 8.35975 8.44015 8.47804 8.52496 8.62072 8.65852 8.97855 9.09193 9.12146 9.31280 10.35706 10.36111 10.43062 10.46635 10.63562 10.71344 10.76389 10.79788 10.93106 11.14946 11.15964 11.21275 11.23396 11.33990 11.39872 14.31468 14.32302 14.32864 14.35916 14.36281 14.37938 14.38578 14.39574 14.58075 14.59326 14.60114 14.60298 14.67085 14.67339 14.86129 14.86845 14.98036 15.00675 15.44225 15.45013 19.28338 19.29239 19.31179 19.34050 19.34649 19.35246 19.36459 19.36740 19.39574 19.44501 19.45528 19.45555 19.61700 19.84189 19.85483 24.23738 24.25771 24.32647 24.42861 24.47456 24.50976 24.55104 24.88956 25.01340 25.29538 25.42929 25.75050 25.76392 36.12346 36.14863 36.17169 50.34761 50.35070 50.49925 50.52260 66.95959 67.02868 67.04551 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 F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.500144 -0.528815 -0.453551 -0.418984 -0.405952 -0.433758 -0.467716 0.269121 0.087994 0.035470 0.019609 -0.325717 -0.038301 0.429220 0.534300 0.215254 -0.484994 -0.280090 0.282351 -0.430283 1.599358 -0.559421 -0.514564 0.193045 0.154492 0.137692 0.187656 0.175649 0.178958 0.172042 0.165037 0.152533 0.174106 0.212565 0.139151 0.167374 0.159316 -0.00000 2.6355 1.0770 0.4416 2.8811 -132.8207 -156.2683 -134.9764 1.0937 -1.6293 -7.4739 8.5344 -14.9131 6.3787 1.0937 -1.6293 -7.4739 28.2652 -2.2019 5.3734 -39.5924 12.3332 -13.7166 -16.9597 6.1338 13.2828 -19.4658 -4861.2572 -3104.7064 -1025.0926 61.4626 -66.6263 -23.7478 -32.1360 -16.8725 -17.3311 -1229.0993 -972.7257 -648.1839 0.3857 -17.1880 27.3657 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA APULGAR 2023-02-21T00:00:00.000 0 Single Point ethalfluralin CONF19 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1268.7716218 RMSD=8.141e-09 Dipole=-1.0059963,-0.4506276,0.264147 Quadrupole=6.248433,-9.2201059,2.9716729,2.0433286,0.5897996,7.4082478 PG=C01 [X(C13H14F3N3O4)] 0 4.1144208489 -0.5637151505 1.0396887458 0 3.9941440996 1.4545788247 0.230872831 0 4.2197204673 -0.2439643464 -1.1048550256 0 -1.1776952328 -2.5324864864 1.5336432299 0 -1.5966724125 1.8102420736 -2.0910878537 0 -0.0446394421 -3.6009487401 0.0275772906 0 -0.2997056848 3.2187811844 -1.0823543178 0 -2.0971021063 -0.4089799604 -0.2983328748 0 -0.4200103738 -2.5725348652 0.5770241491 0 -0.7095140446 2.079264105 -1.2851938044 0 -0.7359449949 -0.2349591038 -0.2923796885 0 -3.0295711408 0.6577823047 0.0959481185 0 -2.6861056819 -1.5028593709 -1.1061200953 0 0.1346201262 -1.2922147348 0.0880556399 0 -0.0473617484 0.9699926258 -0.5943842561 0 2.1083929085 0.0491256765 -0.0598215299 0 1.5058589413 -1.1888207605 0.1717515149 0 1.3285395341 1.1280075936 -0.4343720819 0 -2.5578678375 1.4801937187 1.2743199793 0 -3.713973941 -2.3730039484 -0.3890554874 0 3.5998283582 0.1788142956 0.0305756298 0 -2.1766762677 0.7192675045 2.5164079947 0 -2.5492473722 2.8128130389 1.2081826351 0 -3.9449713885 0.1442558706 0.4014393865 0 -3.2922522215 1.2963994834 -0.7534030847 0 -3.147284305 -1.0333084128 -1.9848306749 0 -1.872728587 -2.1188611856 -1.4918112649 0 2.0908101449 -2.0480616842 0.4756613241 0 1.7772011281 2.0839668939 -0.6664139849 0 -3.294424707 -2.8607568112 0.4915333745 0 -4.5940392584 -1.8041359291 -0.0815984183 0 -4.0539429908 -3.1478744425 -1.0823766974 0 -2.9688149737 0.0159707992 2.7960863814 0 -1.2736914601 0.1211828805 2.3622871683 0 -1.9964082172 1.3965176736 3.3537444474 0 -2.8201658028 3.3410049872 0.2997670818 0 -2.272066764 3.4194062036 2.0646093455