Gaussian 16 GINC-DEPAZ15 PAULAPLA Optimization tetraconazole CONF332 octanol EM64L-G16RevC.01 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 94 94 588 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C13H11Cl2F4N3O)] C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 361.0582127999998 0 1 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2614811/Gau-6070.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614811/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF332/op #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 tetraconazole CONF332 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 35 19 19 19 19 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 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 -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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7353 1.7284 1.3568 1.3586 1.3519 1.3506 1.4348 1.332 1.335 1.4422 1.3344 1.3098 1.3116 1.3462 1.534 1.521 1.5085 1.0921 1.0891 1.0905 1.0897 1.0922 1.3932 1.3933 1.3868 1.3835 1.0818 1.5283 1.3829 1.081 1.3839 1.0809 1.0788 1.0908 1.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 119.0316 121.5776 109.7735 128.6082 102.7057 102.6166 112.1107 111.5836 104.3181 113.1564 105.9883 109.0966 114.1463 107.2735 108.6134 109.3167 110.1214 107.1028 106.0442 111.556 109.3636 112.7772 109.4124 107.6525 122.4144 120.9794 116.5793 120.597 116.9139 122.4878 122.4402 120.0109 117.5488 105.2336 112.3671 109.7204 112.1691 108.524 108.7241 118.6859 120.4885 120.8256 118.8708 120.1304 120.9983 110.1194 123.0191 126.8594 119.2343 119.841 120.9246 107.8731 108.9545 109.5158 108.8144 109.5607 112.0277 114.7829 121.8073 123.4096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 155.8627 32.7191 -86.2561 -60.2122 58.1136 178.1363 178.2478 0.3816 -71.4338 167.299 51.8501 105.9963 -15.2709 -130.7198 -0.4694 -179.9677 -178.1429 2.3587 -0.1818 179.6847 0.329 179.8033 -0.0877 -179.9518 72.1628 -167.7079 -50.3009 -55.9482 64.1811 -178.4119 -173.599 -53.4696 63.9374 172.5878 -65.0419 54.739 -60.139 62.2312 -177.9878 59.3788 -178.2509 -58.47 -93.8197 84.2282 138.6308 -43.3213 20.9141 -161.0379 -0.286 179.2959 -178.4146 1.1673 -178.7686 1.1224 -0.6112 179.2798 178.8425 -1.2305 -0.754 179.173 -0.3379 179.9221 179.7686 0.0286 55.638 -61.7385 176.9692 -58.8487 -176.2252 62.4826 178.8909 61.5144 -59.7778 179.8681 -0.2617 -0.0586 179.8115 -179.3412 0.7894 0.3965 -179.4729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 611 A 588 A 950 611 2372.0691627728 34 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= 588 RedAO= T EigKep= 1.04D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.05D-07 NBFU= 586 Berny optimization. local minimum Step number 41 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00218 0.00277 0.00303 0.00450 0.00611 0.01060 0.01321 0.01501 0.01714 0.01957 0.02087 0.02270 0.02291 0.02299 0.02323 0.02358 0.02591 0.02690 0.02788 0.02979 0.04576 0.04867 0.05190 0.05433 0.05666 0.05724 0.05913 0.06091 0.07628 0.07968 0.09099 0.09619 0.10447 0.12754 0.13132 0.13817 0.15464 0.15801 0.15954 0.15989 0.16026 0.16529 0.17807 0.18923 0.19099 0.20378 0.20840 0.22013 0.22516 0.23100 0.23450 0.23747 0.23922 0.24180 0.24779 0.24937 0.25839 0.26274 0.26568 0.27017 0.28433 0.30024 0.31020 0.32143 0.32429 0.33480 0.34107 0.34675 0.34688 0.34841 0.34927 0.35019 0.35660 0.35902 0.35971 0.36142 0.36156 0.36457 0.40263 0.42313 0.43506 0.45243 0.47269 0.47924 0.48080 0.48369 0.50074 0.52407 0.53114 0.54192 0.55214 0.56314 0.57560 0.59622 0.62611 -4.49376671e-06 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.34331 3.32989 2.59947 2.60627 2.57779 2.57801 2.76209 2.52228 2.57012 2.75270 2.54195 2.49881 2.50521 2.57145 2.92361 2.87974 2.86945 2.06443 2.05895 2.06157 2.05579 2.06131 2.64615 2.64519 2.63020 2.62703 2.04480 2.90937 2.62379 2.04381 2.62467 2.04524 2.03875 2.06039 2.04001 2.05106 2.12480 1.91104 2.24466 1.79401 1.79680 1.93871 1.93801 1.83676 1.98984 1.85368 1.89791 1.97929 1.86653 1.88732 1.91069 1.92740 1.88972 1.85529 1.91322 1.89008 1.97975 1.92249 1.90083 2.12923 2.11965 2.03308 2.10596 2.03427 2.14291 2.13649 2.08736 2.05933 1.83015 1.96645 1.91351 1.96088 1.88837 1.90206 2.06387 2.10628 2.11303 2.07161 2.10322 2.10835 1.92352 2.14341 2.21626 2.07614 2.08871 2.11833 1.87898 1.90363 1.91570 1.90101 1.91628 1.94689 1.99935 2.12723 2.15660 2.81035 0.66427 -1.40743 -1.01691 1.04570 3.13832 3.07806 0.00878 -1.33540 2.83990 0.80827 1.71892 -0.38897 -2.42060 -0.01036 3.13325 -3.07324 0.07037 -0.00458 3.13199 0.00700 -3.13672 -0.00136 -3.13784 1.26603 -2.93438 -0.85535 -0.96778 1.11500 -3.08916 -3.01837 -0.93559 1.14344 3.03479 -1.14473 0.99088 -1.04294 1.06072 -3.08685 1.04658 -3.13293 -0.99732 -1.47054 1.61607 2.60683 -0.58976 0.54242 -2.65416 -0.02991 3.10200 -3.11910 0.01282 -3.10002 0.03950 -0.01053 3.12899 3.12519 -0.01488 -0.00710 3.13602 0.00269 -3.13964 -3.13687 0.00399 0.98309 -1.06318 3.10207 -1.00348 -3.04975 1.11549 -3.14039 1.09652 -1.02141 -3.14064 -0.00150 -0.00058 3.13857 -3.14044 0.00362 0.00189 -3.13724 0.00005 0.00002 -0.00004 -0.00002 0.00006 -0.00003 -0.00003 0.00012 -0.00001 0.00005 0.00002 0.00006 0.00008 0.00001 0.00011 -0.00006 0.00010 0.00008 -0.00002 -0.00000 0.00001 -0.00001 0.00004 0.00009 0.00001 0.00001 -0.00007 0.00009 -0.00001 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00005 0.00004 -0.00001 -0.00003 0.00002 -0.00003 -0.00005 -0.00000 0.00004 0.00008 -0.00003 -0.00004 0.00007 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00007 0.00002 0.00004 0.00004 -0.00000 -0.00002 -0.00016 0.00018 -0.00003 -0.00005 0.00002 0.00003 -0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00004 0.00003 0.00002 0.00003 -0.00002 0.00002 -0.00002 -0.00003 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00005 0.00004 0.00003 -0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00007 -0.00003 0.00003 0.00005 -0.00005 0.00002 0.00002 -0.00010 0.00001 -0.00000 0.00002 -0.00001 -0.00003 -0.00000 -0.00008 0.00006 -0.00007 -0.00006 0.00003 0.00001 -0.00002 0.00002 -0.00005 -0.00005 -0.00001 -0.00001 0.00005 -0.00005 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00004 -0.00000 0.00004 -0.00000 0.00002 0.00005 0.00006 -0.00016 -0.00009 0.00006 0.00007 0.00003 -0.00000 0.00003 -0.00005 0.00002 -0.00002 0.00004 -0.00002 -0.00004 0.00001 -0.00003 0.00004 0.00015 -0.00018 0.00003 0.00004 -0.00000 -0.00003 0.00001 -0.00004 0.00004 -0.00002 0.00008 0.00001 -0.00001 -0.00010 0.00003 0.00003 -0.00003 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00010 -0.00012 -0.00014 0.00001 0.00003 -0.00008 0.00003 0.00010 0.00015 0.00020 0.00021 0.00005 0.00011 0.00012 -0.00013 0.00002 -0.00004 0.00011 -0.00004 -0.00006 0.00010 -0.00006 -0.00003 -0.00002 0.00014 0.00012 0.00007 0.00018 0.00015 0.00011 0.00015 0.00013 0.00008 -0.00023 -0.00022 -0.00018 -0.00017 -0.00017 -0.00013 -0.00010 -0.00009 -0.00005 -0.00031 -0.00031 -0.00036 -0.00035 -0.00042 -0.00042 0.00017 0.00001 0.00018 0.00002 -0.00007 0.00002 -0.00006 0.00003 -0.00013 -0.00009 0.00002 0.00006 0.00006 0.00006 -0.00002 -0.00002 -0.00008 -0.00010 -0.00010 -0.00001 -0.00002 -0.00003 0.00004 0.00003 0.00003 0.00004 -0.00002 0.00000 -0.00006 -0.00008 -0.00002 -0.00009 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00003 0.00003 0.00005 -0.00005 0.00002 0.00002 -0.00010 0.00001 -0.00000 0.00002 -0.00001 -0.00003 -0.00000 -0.00008 0.00006 -0.00007 -0.00006 0.00003 0.00001 -0.00002 0.00002 -0.00005 -0.00005 -0.00001 -0.00001 0.00005 -0.00005 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00004 -0.00000 0.00004 -0.00000 0.00002 0.00005 0.00006 -0.00016 -0.00009 0.00006 0.00007 0.00003 -0.00000 0.00003 -0.00005 0.00002 -0.00002 0.00004 -0.00002 -0.00004 0.00001 -0.00003 0.00004 0.00015 -0.00018 0.00003 0.00004 -0.00000 -0.00003 0.00001 -0.00004 0.00004 -0.00002 0.00008 0.00001 -0.00001 -0.00010 0.00003 0.00003 -0.00003 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00010 -0.00012 -0.00014 0.00001 0.00003 -0.00008 0.00003 0.00010 0.00015 0.00020 0.00021 0.00005 0.00011 0.00012 -0.00013 0.00002 -0.00004 0.00011 -0.00004 -0.00006 0.00010 -0.00006 -0.00003 -0.00002 0.00014 0.00012 0.00007 0.00018 0.00015 0.00011 0.00015 0.00013 0.00008 -0.00023 -0.00022 -0.00018 -0.00017 -0.00017 -0.00013 -0.00010 -0.00009 -0.00005 -0.00031 -0.00031 -0.00036 -0.00035 -0.00042 -0.00042 0.00017 0.00001 0.00018 0.00002 -0.00007 0.00002 -0.00006 0.00003 -0.00013 -0.00009 0.00002 0.00006 0.00006 0.00006 -0.00002 -0.00002 -0.00008 -0.00010 -0.00010 -0.00001 -0.00002 -0.00003 0.00004 0.00003 0.00003 0.00004 -0.00002 0.00000 -0.00006 -0.00008 -0.00002 -0.00009 -0.00002 3.34324 3.32986 2.59950 2.60632 2.57774 2.57803 2.76211 2.52218 2.57014 2.75270 2.54197 2.49880 2.50518 2.57145 2.92354 2.87980 2.86938 2.06437 2.05898 2.06157 2.05577 2.06132 2.64610 2.64514 2.63019 2.62702 2.04485 2.90932 2.62378 2.04381 2.62465 2.04525 2.03875 2.06039 2.04001 2.05107 2.12475 1.91104 2.24470 1.79401 1.79682 1.93876 1.93808 1.83660 1.98974 1.85374 1.89798 1.97931 1.86653 1.88734 1.91064 1.92742 1.88970 1.85532 1.91321 1.89004 1.97975 1.92246 1.90088 2.12938 2.11948 2.03311 2.10600 2.03427 2.14288 2.13650 2.08731 2.05937 1.83013 1.96653 1.91352 1.96087 1.88828 1.90210 2.06390 2.10626 2.11303 2.07160 2.10324 2.10834 1.92350 2.14341 2.21627 2.07616 2.08871 2.11831 1.87899 1.90364 1.91569 1.90102 1.91629 1.94687 1.99934 2.12723 2.15660 2.81025 0.66414 -1.40757 -1.01691 1.04573 3.13824 3.07808 0.00888 -1.33525 2.84010 0.80848 1.71897 -0.38887 -2.42048 -0.01049 3.13327 -3.07328 0.07048 -0.00463 3.13194 0.00710 -3.13678 -0.00139 -3.13786 1.26617 -2.93426 -0.85528 -0.96760 1.11516 -3.08905 -3.01822 -0.93546 1.14352 3.03456 -1.14495 0.99070 -1.04312 1.06056 -3.08697 1.04649 -3.13303 -0.99737 -1.47085 1.61576 2.60647 -0.59011 0.54200 -2.65458 -0.02974 3.10201 -3.11892 0.01283 -3.10009 0.03952 -0.01059 3.12902 3.12506 -0.01497 -0.00707 3.13609 0.00275 -3.13958 -3.13689 0.00397 0.98301 -1.06328 3.10197 -1.00349 -3.04978 1.11547 -3.14034 1.09655 -1.02139 -3.14059 -0.00152 -0.00057 3.13850 -3.14053 0.00360 0.00180 -3.13726 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000035 0.001607 0.000396 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.290158e-07 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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7692 1.7621 1.3756 1.3792 1.3641 1.3642 1.4616 1.3347 1.36 1.4567 1.3451 1.3223 1.3257 1.3608 1.5471 1.5239 1.5184 1.0924 1.0896 1.0909 1.0879 1.0908 1.4003 1.3998 1.3918 1.3902 1.0821 1.5396 1.3884 1.0815 1.3889 1.0823 1.0789 1.0903 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.5172 121.7419 109.4947 128.6095 102.7895 102.9492 111.0798 111.04 105.2383 114.0093 106.2079 108.7422 113.4048 106.9444 108.1353 109.4747 110.432 108.2729 106.3001 109.6196 108.2935 113.4311 110.1506 108.9097 121.9958 121.4472 116.487 120.6627 116.5552 122.7799 122.4121 119.5968 117.991 104.8598 112.6693 109.6362 112.3502 108.1958 108.9803 118.2511 120.681 121.0678 118.6944 120.5058 120.7997 110.2094 122.8083 126.9822 118.9542 119.674 121.3717 107.6577 109.0699 109.7614 108.9198 109.7946 111.5489 114.5541 121.881 123.5642 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 161.0211 38.0597 -80.6396 -58.2649 59.9144 179.8122 176.3596 0.5029 -76.5128 162.714 46.3102 98.4868 -22.2864 -138.6901 -0.5937 179.5221 -176.0837 4.0321 -0.2627 179.4499 0.4011 -179.7207 -0.0779 -179.785 72.5381 -168.1276 -49.008 -55.4494 63.8849 -176.9956 -172.9396 -53.6052 65.5143 173.8804 -65.5884 56.7732 -59.7561 60.7751 -176.8633 59.9649 -179.5039 -57.1423 -84.2556 92.5938 149.3601 -33.7905 31.0786 -152.0721 -1.714 177.7315 -178.711 0.7344 -177.6181 2.2633 -0.6034 179.278 179.0601 -0.8525 -0.4067 179.6807 0.154 -179.8882 -179.7293 0.2286 56.3272 -60.9157 177.7354 -57.4952 -174.7381 63.913 -179.9309 62.8262 -58.5227 -179.9452 -0.0857 -0.0329 179.8265 -179.9342 0.2073 0.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0420290907 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.342854 0.000000 6.148598 6.565393 0.000000 6.621616 8.378188 2.157617 0.000000 7.286477 8.029722 2.702643 2.710249 0.000000 5.423026 6.189289 2.753878 3.509796 2.184575 0.000000 4.413147 6.610010 2.233946 2.232859 3.491028 2.721459 0.000000 4.781413 6.592135 5.235795 5.756007 7.637509 6.722645 4.438085 0.000000 5.869485 7.205689 4.830555 5.305904 7.355069 6.798451 4.486965 1.334968 0.000000 6.352386 6.624718 6.344980 7.285607 8.976400 8.103302 6.162836 2.169152 2.237379 0.000000 3.092949 6.036034 3.961238 4.262616 5.809027 4.639263 2.361844 2.498567 3.147204 4.462991 0.000000 3.756927 6.739300 5.127841 5.313770 7.186116 6.151976 3.745938 1.442191 2.424543 3.573993 1.533950 0.000000 4.397296 6.780581 2.838857 2.818793 4.723529 4.079242 1.434787 3.138794 3.145196 4.969857 1.520989 2.534319 0.000000 2.722754 4.527711 3.961661 4.929117 5.872292 4.332812 2.867818 2.967867 3.700289 4.387012 1.508486 2.516136 2.528526 0.000000 1.735257 3.974083 5.015788 5.979935 6.544009 4.679111 3.785765 4.007145 4.945593 5.281327 2.543589 3.404647 3.734957 1.393246 0.000000 3.989242 3.978382 3.529260 5.006272 5.772101 4.404836 3.306367 3.149549 3.528665 3.957178 2.525977 3.301914 2.987593 1.393312 2.370569 0.000000 5.642511 7.091603 1.356787 1.358588 2.346356 2.343298 1.331992 5.343992 5.110179 6.840224 3.585801 4.878028 2.384895 3.915332 4.860665 3.964842 0.000000 2.667041 2.689761 5.598395 6.898384 7.053877 5.057949 4.787760 4.944566 5.829799 5.768199 3.827886 4.615081 4.880787 2.437242 1.386848 2.762729 5.664481 0.000000 4.494103 2.698695 4.299455 6.063529 6.340535 4.809793 4.415065 4.259103 4.660646 4.555262 3.812427 4.531654 4.325510 2.433811 2.759978 1.383499 4.909406 2.407200 0.000000 5.149229 6.219539 6.120540 6.926397 8.607004 7.536084 5.510384 1.334420 2.183604 1.311649 3.503523 2.502462 4.325371 3.488591 4.264447 3.441189 6.393448 4.908573 4.190423 0.000000 3.957692 1.728438 5.274957 6.918791 6.946864 5.106553 5.034310 5.034419 5.695444 5.437210 4.307598 5.063016 5.102283 2.799312 2.382669 2.382848 5.669498 1.382941 1.383856 4.864280 0.000000 5.971843 7.289153 2.361327 2.345354 1.351877 1.350582 2.327398 6.663049 6.562438 8.170646 4.626518 6.062990 3.693660 4.732487 5.343285 4.860097 1.528280 5.973776 5.545872 7.649896 6.051761 0.000000 6.660999 7.181878 5.569304 6.339689 8.217026 7.639573 5.563699 2.065606 1.309754 1.346189 4.217955 3.454892 4.316191 4.423251 5.572592 3.943733 6.083962 6.221628 4.783522 2.074611 5.869278 7.513202 0.000000 2.559974 6.486687 4.540246 4.512694 5.945263 4.680340 2.539672 3.369086 4.110517 5.410653 1.092134 2.091500 2.102676 2.132197 2.646985 3.390523 3.868061 4.023365 4.552341 4.338493 4.788027 4.661899 5.224977 0.000000 3.276602 6.656108 6.009402 6.251640 7.962591 6.713249 4.495896 2.049141 3.279846 3.872808 2.155121 1.089147 3.457908 2.786841 3.241921 3.743050 5.717412 4.405804 4.784453 2.612959 5.048913 6.766475 4.095781 2.359167 0.000000 4.449430 7.804725 5.474320 5.241644 7.393327 6.597885 3.991639 2.067124 2.665721 4.161726 2.166340 1.090479 2.710918 3.458141 4.348497 4.246497 5.071193 5.624963 5.538915 3.231260 6.112502 6.301181 3.824959 2.442322 1.753270 0.000000 5.154699 6.717227 2.492471 2.898844 4.836611 4.414401 2.096387 2.933072 2.551013 4.414307 2.187254 2.859309 1.089667 2.840101 4.197542 2.787073 2.560369 5.172367 4.090869 4.042067 5.111759 4.028842 3.593046 3.042100 3.878861 3.105098 0.000000 4.940769 7.837609 3.539416 2.819199 5.123953 4.777993 2.071432 3.470622 3.377270 5.419671 2.147260 2.729279 1.092247 3.460816 4.580295 4.031728 2.869042 5.819943 5.390375 4.774535 6.141505 4.149135 4.655735 2.409522 3.666303 2.450777 1.761310 0.000000 4.868358 4.812580 3.045590 4.538692 5.581248 4.607264 3.251121 2.917673 2.878355 3.595283 2.734286 3.344725 2.726532 2.149279 3.362518 1.081803 3.689696 3.844126 2.113954 3.356283 3.350522 4.816547 3.268062 3.748455 4.032469 4.138226 2.149790 3.710263 0.000000 2.789696 2.840840 6.546607 7.777662 7.764587 5.666752 5.631763 5.854253 6.823018 6.658607 4.690833 5.429976 5.810221 3.411728 2.147800 3.843669 6.526442 1.080964 3.389239 5.748597 2.147807 6.671109 7.206305 4.703467 5.063888 6.408389 6.189002 6.697572 4.925087 0.000000 5.574909 2.858567 4.469549 6.421228 6.581506 5.271677 5.061240 4.795392 4.966803 4.688771 4.666723 5.300167 4.964366 3.406270 3.840803 2.140960 5.328433 3.390161 1.080895 4.621860 2.150373 5.979922 4.867910 5.494506 5.639411 6.270359 4.522112 6.022120 2.426536 4.287831 0.000000 4.749386 5.942953 6.785697 7.625637 9.159738 7.874563 5.984853 2.124482 3.210078 2.140530 3.806838 2.831253 4.908200 3.603253 4.027815 3.750435 6.980691 4.563560 4.305360 1.078811 4.678964 8.119712 3.132709 4.468439 2.507556 3.644164 4.799678 5.388790 3.954586 5.256590 4.848213 0.000000 5.954542 7.961472 3.312086 2.662785 2.000638 2.000071 2.631104 7.066245 7.057057 8.759707 4.852243 6.271820 3.996333 5.151113 5.641481 5.533213 2.185367 6.387950 6.297423 8.124818 6.674931 1.090764 8.114298 4.649167 6.909659 6.391997 4.551894 4.241808 5.567710 6.990828 6.845622 8.540581 0.000000 7.663276 7.806310 5.808881 6.593642 8.469781 8.119758 6.141279 3.105211 2.090237 2.139095 5.098724 4.440643 4.952083 5.299649 6.500435 4.653873 6.463452 7.085427 5.403761 3.116644 6.593794 7.917808 1.078908 6.125926 5.146666 4.704343 4.081163 5.244636 3.826803 8.095766 5.299686 4.146076 8.582643 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2237962 0.1693734 0.1304704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.400988 0.000000 6.530129 6.943847 0.000000 6.871437 8.644754 2.183449 0.000000 7.773329 8.374373 2.734743 2.720312 0.000000 6.017153 6.390590 2.773536 3.545441 2.202470 0.000000 4.688648 6.720469 2.255879 2.254699 3.516113 2.758248 0.000000 4.603295 6.577346 5.229275 5.788586 7.664635 6.747841 4.454411 0.000000 5.800202 7.284829 4.829142 5.391710 7.406683 6.840021 4.556277 1.360050 0.000000 6.104629 6.449830 6.261125 7.311626 8.919282 7.982089 6.115668 2.190649 2.257342 0.000000 3.116189 6.087366 4.027118 4.280647 5.876738 4.742664 2.389336 2.511139 3.217689 4.450906 0.000000 3.611999 6.763111 5.150065 5.314387 7.236236 6.249251 3.779180 1.456668 2.460925 3.608929 1.547108 0.000000 4.513618 6.866565 2.830753 2.841351 4.754019 4.126796 1.461635 3.133289 3.194131 4.933867 1.523891 2.532136 0.000000 2.760021 4.569653 4.133235 5.022265 6.006360 4.449170 2.905908 2.963152 3.777011 4.315462 1.518445 2.527061 2.551654 0.000000 1.769203 4.009122 5.335537 6.177993 6.883970 5.050098 3.949591 3.891317 4.935429 5.074301 2.553367 3.328813 3.806535 1.400282 0.000000 4.032901 4.017776 3.599482 5.047946 5.747452 4.260569 3.218750 3.264272 3.714063 3.997525 2.546137 3.395659 2.971637 1.399773 2.380865 0.000000 5.976389 7.328336 1.375583 1.379181 2.367153 2.365045 1.334731 5.352626 5.158745 6.790221 3.618720 4.896162 2.391770 4.007658 5.098518 3.937772 0.000000 2.696115 2.720593 5.979765 7.143188 7.452639 5.444174 4.950063 4.835751 5.828287 5.526414 3.845962 4.556223 4.959723 2.451206 1.391843 2.779406 5.934692 0.000000 4.538632 2.730811 4.467593 6.172379 6.397854 4.706884 4.376168 4.332960 4.814158 4.533842 3.836663 4.601437 4.337112 2.444989 2.770603 1.390167 4.952969 2.421717 0.000000 4.854330 6.040252 6.061241 6.928902 8.567352 7.457979 5.458473 1.345143 2.209117 1.325698 3.468835 2.525212 4.275686 3.385236 4.013224 3.461253 6.344311 4.633609 4.150474 0.000000 3.992055 1.762101 5.589877 7.119262 7.214457 5.270995 5.104689 4.999885 5.755747 5.268539 4.325342 5.060763 5.150212 2.807564 2.386308 2.390768 5.851123 1.388449 1.388914 4.676017 0.000000 6.429242 7.505654 2.384509 2.366122 1.364110 1.364225 2.342753 6.683685 6.618298 8.097727 4.682684 6.115126 3.725353 4.819771 5.630774 4.765317 1.539575 6.287109 5.510458 7.591907 6.214933 0.000000 6.530220 7.168540 5.516946 6.413492 8.212115 7.586487 5.580738 2.096299 1.322312 1.360752 4.257601 3.498276 4.330167 4.444681 5.492055 4.077917 6.087709 6.133543 4.879080 2.101810 5.848354 7.504087 0.000000 2.642655 6.534653 4.607551 4.490685 6.015569 4.834726 2.570735 3.393634 4.180296 5.417842 1.092450 2.115525 2.108328 2.136614 2.682458 3.382009 3.894006 4.056928 4.554270 4.327847 4.801945 4.731771 5.273636 0.000000 3.034723 6.661420 6.065786 6.253285 8.040406 6.853391 4.538797 2.057696 3.305281 3.912867 2.169016 1.089552 3.461174 2.794920 3.126492 3.845124 5.752560 4.308882 4.859835 2.644734 5.032762 6.842347 4.134993 2.389617 0.000000 4.344083 7.833904 5.434949 5.194690 7.408262 6.692139 4.024131 2.073955 2.657988 4.210828 2.182220 1.090935 2.700132 3.473249 4.301683 4.320909 5.058450 5.587156 5.598059 3.280742 6.115810 6.341731 3.851030 2.483843 1.767098 0.000000 5.234732 6.798797 2.435318 2.965613 4.836593 4.378193 2.094677 2.929738 2.608258 4.368633 2.196398 2.864265 1.087878 2.862766 4.247584 2.790507 2.551906 5.234329 4.115071 3.986623 5.157025 4.019580 3.603642 3.050398 3.885796 3.093658 0.000000 5.035109 7.919418 3.454507 2.748291 5.093834 4.812248 2.080167 3.498962 3.439568 5.442273 2.158086 2.746807 1.090796 3.485239 4.639179 4.033979 2.816872 5.886618 5.410876 4.784403 6.185720 4.147562 4.705700 2.417362 3.685022 2.462764 1.772695 0.000000 4.907600 4.855715 2.884112 4.460045 5.344503 4.235132 3.028985 3.155600 3.191692 3.803252 2.749688 3.501156 2.648093 2.150897 3.370644 1.082060 3.483744 3.861220 2.124948 3.533706 3.362162 4.524230 3.555423 3.720581 4.199861 4.260837 2.104535 3.672920 0.000000 2.811452 2.866479 6.985862 8.068930 8.274820 6.187610 5.844138 5.698890 6.779571 6.353624 4.707649 5.336402 5.905437 3.426544 2.154801 3.860926 6.859162 1.081538 3.404200 5.414222 2.155779 7.087735 7.067147 4.747561 4.915354 6.341251 6.259313 6.777081 4.942756 0.000000 5.620823 2.878954 4.558900 6.496847 6.524947 5.002484 4.968894 4.931343 5.179674 4.758973 4.697653 5.408021 4.963537 3.421274 3.852888 2.152080 5.301971 3.403049 1.082297 4.668218 2.154033 5.831575 5.043280 5.493817 5.758564 6.361836 4.542487 6.036264 2.447526 4.300307 0.000000 4.345731 5.641744 6.712088 7.591456 9.089554 7.766115 5.893889 2.132131 3.236114 2.154575 3.736248 2.848998 4.830025 3.428914 3.664126 3.696128 6.898939 4.152750 4.175905 1.078862 4.373421 8.025196 3.159730 4.426962 2.548993 3.711380 4.716443 5.379665 4.057588 4.773923 4.810557 0.000000 6.351053 8.067050 3.332216 2.682685 2.013779 2.014280 2.630848 7.083660 7.127429 8.694836 4.874982 6.310136 4.028856 5.171957 5.844133 5.385234 2.189101 6.597793 6.187010 8.061581 6.735192 1.090312 8.124265 4.679282 6.958894 6.443249 4.557886 4.265684 5.263608 7.303137 6.637651 8.430023 0.000000 7.564362 7.827769 5.757630 6.700658 8.471951 8.058919 6.176664 3.137276 2.102794 2.154374 5.152909 4.485970 4.986273 5.344759 6.453069 4.806735 6.484893 7.033601 5.528573 3.144239 6.607921 7.918320 1.079527 6.185263 5.184706 4.725315 4.117810 5.308079 4.122950 7.993343 5.508459 4.173631 8.611461 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2282497 0.1595555 0.1266647 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= 603 602 603 603 603 MxSgAt= 34 MxSgA2= 34. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2349.2884060082 34 34 34 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 -0.0416635489 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2352.4900326353 34 34 34 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 -0.0420831645 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2349.7931055340 34 34 34 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 -0.0419349698 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2350.8627968085 34 34 34 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 -0.0420470793 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2351.9815858309 34 34 34 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 -0.0421492391 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2355.9184947774 34 34 34 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 -0.0425878251 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2352.7107986217 34 34 34 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 -0.0422763202 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2351.0847509339 34 34 34 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 -0.0420600399 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2355.6021440920 34 34 34 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 -0.0428699434 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2352.7419824783 34 34 34 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 -0.0423452136 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2351.6793833102 34 34 34 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 -0.0421389544 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2360.0860935320 34 34 34 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 -0.0431120203 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2352.4260879247 34 34 34 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 -0.0425321785 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2352.6171884543 34 34 34 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 -0.0424032497 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2351.7401254310 34 34 34 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 -0.0423552064 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2351.2103765266 34 34 34 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 -0.0423501592 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2351.1117667775 34 34 34 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 -0.0423487221 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2350.8921423413 34 34 34 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 -0.0423485597 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2350.5555007732 34 34 34 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 -0.0423412989 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2348.9911414076 34 34 34 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 -0.0423105330 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2347.1816086736 34 34 34 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 -0.0422793054 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2350.1810682744 34 34 34 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 -0.0423273220 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2350.1508947895 34 34 34 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 -0.0423334336 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2350.7355136594 34 34 34 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 -0.0423464409 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2351.6691970318 34 34 34 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 -0.0420299911 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2350.8262671083 34 34 34 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 -0.0421667891 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2341.6340289019 34 34 34 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 -0.0423235153 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2351.1867727116 34 34 34 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 -0.0423501105 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2350.7066964826 34 34 34 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 -0.0423364193 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2349.2189686696 34 34 34 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 -0.0423113120 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2351.1384750064 34 34 34 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 -0.0424341315 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2348.9682528442 34 34 34 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 -0.0423298841 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2351.1756896658 34 34 34 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 -0.0423497893 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2342.2052747559 34 34 34 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 -0.0422130751 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2342.1288758103 34 34 34 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 -0.0420550229 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2346.4963863709 34 34 34 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 -0.0422372624 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2350.0831878684 34 34 34 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 -0.0423290630 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2349.9156963637 34 34 34 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 -0.0423340630 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2349.9888055854 34 34 34 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 -0.0423318529 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2349.9642722707 34 34 34 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 -0.0423325898 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 588 RedAO= T EigKep= 1.21D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.97D-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= 605 605 605 605 605 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.24689860264 -2061.40922114939 -0.162322546755 -2061.65886546170 -0.249644312310 -2061.67108415457 -0.012218692863 -2061.67848245535 -0.007398300785 -2061.67888486497 -0.000402409617 -2061.67893191574 -0.000047050774 -2061.67893437385 -0.000002458104 -2061.67893468061 -0.000000306763 -2061.67893473125 -0.000000050636 -2061.67893473314 -0.000000001897 -2061.67893473371 -0.000000000568 -2061.67893473368 0.000000000026 -2061.67893473356 0.000000000126 -2061.67893473365 -0.000000000095 -2061.67893473355 0.000000000103 -2061.67893473347 0.000000000080 -2061.67893473 17 2.056112507063e+03 -9.610797960605e+03 3.120982482410e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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. 1.35743474e-01 -7.60225361e-01 2.14728510e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 9 9 9 9 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 -0.000409856 0.000538420 -0.015375744 -0.007106398 0.011952707 0.006361055 -0.005080606 0.001161799 0.013000778 0.009714279 -0.010937238 0.000345686 0.008011999 0.001553730 0.007509403 -0.006810941 0.009468517 0.000525356 0.001549318 0.008337655 -0.007162070 -0.001303409 0.003818029 -0.011066104 0.016945219 -0.007300398 0.003557958 -0.011640987 -0.000958369 0.010374425 0.001721128 0.000471338 -0.003316353 0.000598922 -0.001615011 -0.009559739 -0.005447081 -0.012116702 0.001658545 0.001332404 -0.000969116 0.000402644 -0.000409280 0.000681758 0.006248855 0.001515543 -0.003160492 0.004307676 -0.002886402 0.001607291 -0.005643986 -0.002091872 0.003733332 -0.002888070 0.000667084 -0.000693906 0.004969216 -0.011182073 0.007072748 -0.010083990 0.003324245 -0.006001859 -0.003178258 0.002773731 -0.002435852 -0.008660448 0.002257976 -0.007175842 0.015746529 0.000808567 0.000703046 0.000662648 -0.001124956 0.000703555 0.000338702 0.000993998 -0.001216261 0.000599606 0.001487855 0.002990947 0.000439317 0.001634467 0.000775081 -0.000242448 0.000632353 -0.000781960 -0.000367056 -0.000342390 0.000369177 -0.000423115 -0.000343929 0.000597112 0.001135311 0.000398147 0.000425442 -0.000458978 -0.000431588 -0.001302289 -0.000357481 0.000244530 -0.000296389 0.000600131 0.016945219 0.005609961 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.68329101481 -2061.68329514709 -0.000004132285 -2061.68329515613 -0.000000009035 -2061.68329519932 -0.000000043195 -2061.68329520093 -0.000000001607 -2061.68329520150 -0.000000000577 -2061.68329520120 0.000000000305 -2061.68329520151 -0.000000000308 -2061.68329520132 0.000000000191 -2061.68329520 9 2.055420742516e+03 -9.565867414670e+03 3.098844074712e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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) PT312110.300S Wed Aug 25 19:56:54 2021 1.27213750e-01 -6.68218407e-01 2.17654503e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6832952 4.276E-9 4.189E-5 -6.1393859,-1.5561477,7.6955336,-2.0174928,-0.4985486,4.526671 C01 [X(C13H11Cl2F4N3O1)] -0.00398 -0.7133541 -2.165908 0.000039005 0.000004410 -0.000048439 -0.000001967 0.000028105 0.000007990 -0.000006438 -0.000022733 -0.000042890 -0.000037437 -0.000003647 0.000013905 0.000042937 0.000004280 0.000057152 0.000019915 -0.000022504 0.000009662 -0.000176002 0.000031853 -0.000064035 0.000023605 -0.000008826 0.000013923 -0.000018648 -0.000044033 -0.000065013 -0.000059201 -0.000029224 0.000071084 0.000084031 0.000010003 0.000006327 -0.000012830 -0.000035177 -0.000014626 0.000024661 -0.000009732 -0.000072129 -0.000015358 -0.000038257 0.000047994 -0.000043804 0.000011407 0.000013825 0.000058431 0.000034121 0.000095689 0.000132003 -0.000095051 0.000101881 0.000010314 0.000020276 0.000007417 0.000010325 -0.000019617 0.000028005 0.000005945 0.000006190 -0.000077426 -0.000017531 -0.000017749 -0.000024177 -0.000029700 0.000081779 -0.000045262 -0.000001283 0.000038148 0.000048022 0.000041130 0.000060343 -0.000060339 0.000005627 -0.000008002 0.000015327 -0.000009447 -0.000001476 -0.000003887 0.000002908 -0.000025786 -0.000001250 -0.000013959 -0.000011382 0.000024168 -0.000041691 0.000059820 -0.000019180 -0.000000181 0.000013171 -0.000002735 -0.000004539 -0.000010475 -0.000002491 -0.000005218 -0.000000367 -0.000005577 0.000000907 0.000004461 -0.000008617 -0.000006507 -0.000004329 -0.000004297 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ15 PAULAPLA Optimization tetraconazole CONF332 octanol EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization tetraconazole CONF332 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 35 19 19 19 19 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 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 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF332/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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7692 1.7621 1.3756 1.3792 1.3641 1.3642 1.4616 1.3347 1.36 1.4567 1.3451 1.3223 1.3257 1.3608 1.5471 1.5239 1.5184 1.0924 1.0896 1.0909 1.0879 1.0908 1.4003 1.3998 1.3918 1.3902 1.0821 1.5396 1.3884 1.0815 1.3889 1.0823 1.0789 1.0903 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.5172 121.7419 109.4947 128.6095 102.7895 102.9492 111.0798 111.04 105.2383 114.0093 106.2079 108.7422 113.4048 106.9444 108.1353 109.4747 110.432 108.2729 106.3001 109.6196 108.2935 113.4311 110.1506 108.9097 121.9958 121.4472 116.487 120.6627 116.5552 122.7799 122.4121 119.5968 117.991 104.8598 112.6693 109.6362 112.3502 108.1958 108.9803 118.2511 120.681 121.0678 118.6944 120.5058 120.7997 110.2094 122.8083 126.9822 118.9542 119.674 121.3717 107.6577 109.0699 109.7614 108.9198 109.7946 111.5489 114.5541 121.881 123.5642 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 161.0211 38.0597 -80.6396 -58.2649 59.9144 179.8122 176.3596 0.5029 -76.5128 162.714 46.3102 98.4868 -22.2864 -138.6901 -0.5937 179.5221 -176.0837 4.0321 -0.2627 179.4499 0.4011 -179.7207 -0.0779 -179.785 72.5381 -168.1276 -49.008 -55.4494 63.8849 -176.9956 -172.9396 -53.6052 65.5143 173.8804 -65.5884 56.7732 -59.7561 60.7751 -176.8633 59.9649 -179.5039 -57.1423 -84.2556 92.5938 149.3601 -33.7905 31.0786 -152.0721 -1.714 177.7315 -178.711 0.7344 -177.6181 2.2633 -0.6034 179.278 179.0601 -0.8525 -0.4067 179.6807 0.154 -179.8882 -179.7293 0.2286 56.3272 -60.9157 177.7354 -57.4952 -174.7381 63.913 -179.9309 62.8262 -58.5227 -179.9452 -0.0857 -0.0329 179.8265 -179.9342 0.2073 0.1081 -179.7504 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00096 -0.00025 0.00236 0.00290 0.00362 0.00702 0.00835 0.00898 0.01355 0.01677 0.01723 0.02074 0.02227 0.02361 0.02478 0.02705 0.02909 0.03067 0.03693 0.04056 0.04481 0.04559 0.04739 0.05143 0.05293 0.05819 0.05933 0.06789 0.07319 0.07333 0.08394 0.09264 0.10046 0.10302 0.10953 0.11310 0.11711 0.11761 0.12202 0.12318 0.13483 0.14903 0.15011 0.15457 0.16006 0.17303 0.18006 0.18381 0.18803 0.19402 0.19611 0.20924 0.21139 0.21419 0.22273 0.23119 0.23231 0.23897 0.24523 0.24715 0.25143 0.25233 0.25511 0.27610 0.28183 0.29364 0.30663 0.31858 0.32854 0.32992 0.33970 0.34040 0.34309 0.34351 0.34807 0.34968 0.35143 0.35241 0.36206 0.36375 0.36873 0.37224 0.37333 0.38031 0.38169 0.40386 0.42007 0.43015 0.44035 0.44703 0.46462 0.47950 0.49765 0.50612 0.52307 0.55662 Angle between quadratic step and forces= 82.62 degrees. 1 2 3 0.02880185 0.00047685 0.00000015 0.00035922 0.00000013 0.00000012 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.34331 3.32989 2.59947 2.60627 2.57779 2.57801 2.76209 2.52228 2.57012 2.75270 2.54195 2.49881 2.50521 2.57145 2.92361 2.87974 2.86945 2.06443 2.05895 2.06157 2.05579 2.06131 2.64615 2.64519 2.63020 2.62703 2.04480 2.90937 2.62379 2.04381 2.62467 2.04524 2.03875 2.06039 2.04001 2.05106 2.12480 1.91104 2.24466 1.79401 1.79680 1.93871 1.93801 1.83676 1.98984 1.85368 1.89791 1.97929 1.86653 1.88732 1.91069 1.92740 1.88972 1.85529 1.91322 1.89008 1.97975 1.92249 1.90083 2.12923 2.11965 2.03308 2.10596 2.03427 2.14291 2.13649 2.08736 2.05933 1.83015 1.96645 1.91351 1.96088 1.88837 1.90206 2.06387 2.10628 2.11303 2.07161 2.10322 2.10835 1.92352 2.14341 2.21626 2.07614 2.08871 2.11833 1.87898 1.90363 1.91570 1.90101 1.91628 1.94689 1.99935 2.12723 2.15660 2.81035 0.66427 -1.40743 -1.01691 1.04570 3.13832 3.07806 0.00878 -1.33540 2.83990 0.80827 1.71892 -0.38897 -2.42060 -0.01036 3.13325 -3.07324 0.07037 -0.00458 3.13199 0.00700 -3.13672 -0.00136 -3.13784 1.26603 -2.93438 -0.85535 -0.96778 1.11500 -3.08916 -3.01837 -0.93559 1.14344 3.03479 -1.14473 0.99088 -1.04294 1.06072 -3.08685 1.04658 -3.13293 -0.99732 -1.47054 1.61607 2.60683 -0.58976 0.54242 -2.65416 -0.02991 3.10200 -3.11910 0.01282 -3.10002 0.03950 -0.01053 3.12899 3.12519 -0.01488 -0.00710 3.13602 0.00269 -3.13964 -3.13687 0.00399 0.98309 -1.06318 3.10207 -1.00348 -3.04975 1.11549 -3.14039 1.09652 -1.02141 -3.14064 -0.00150 -0.00058 3.13857 -3.14044 0.00362 0.00189 -3.13724 0.00005 0.00002 -0.00004 -0.00002 0.00006 -0.00003 -0.00003 0.00012 -0.00001 0.00005 0.00002 0.00006 0.00008 0.00001 0.00011 -0.00006 0.00010 0.00008 -0.00002 -0.00000 0.00001 -0.00001 0.00004 0.00009 0.00001 0.00001 -0.00007 0.00009 -0.00001 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00005 0.00004 -0.00001 -0.00003 0.00002 -0.00003 -0.00005 -0.00000 0.00004 0.00008 -0.00003 -0.00004 0.00007 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00007 0.00002 0.00004 0.00004 -0.00000 -0.00002 -0.00016 0.00018 -0.00003 -0.00005 0.00002 0.00003 -0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00004 0.00003 0.00002 0.00003 -0.00002 0.00002 -0.00002 -0.00003 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00005 0.00004 0.00003 -0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00002 -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 0.00015 0.00014 -0.00049 -0.00011 0.00014 -0.00016 -0.00039 0.00060 -0.00033 0.00015 0.00003 0.00013 0.00012 -0.00002 0.00054 -0.00037 0.00034 0.00030 -0.00006 0.00005 0.00016 0.00006 -0.00001 0.00007 0.00006 -0.00007 0.00005 0.00016 -0.00008 0.00004 0.00014 -0.00004 0.00002 0.00012 0.00000 -0.00151 0.00089 -0.00002 -0.00094 0.00008 -0.00013 -0.00115 -0.00021 0.00059 0.00080 -0.00010 0.00009 0.00024 -0.00100 0.00087 -0.00015 0.00041 -0.00044 -0.00002 -0.00080 0.00131 0.00060 -0.00122 0.00017 0.00018 -0.00023 0.00007 0.00008 -0.00009 0.00001 -0.00008 -0.00044 0.00053 0.00031 -0.00036 0.00041 -0.00038 -0.00023 0.00026 -0.00006 -0.00003 0.00009 0.00003 0.00002 -0.00005 0.00007 -0.00007 -0.00000 -0.00004 -0.00000 0.00004 -0.00018 -0.00005 -0.00002 0.00010 0.00007 0.00007 -0.00001 0.00001 -0.00001 0.03591 0.03566 0.03514 0.00333 0.00322 0.00287 -0.00102 -0.00001 0.01145 0.01218 0.01277 0.01029 0.01101 0.01161 -0.00009 -0.00031 0.00092 0.00069 0.00010 -0.00021 0.00013 0.00037 -0.00015 0.00017 0.01843 0.01722 0.01683 0.01844 0.01723 0.01684 0.01810 0.01688 0.01650 0.00183 0.00117 0.00092 0.00123 0.00057 0.00031 0.00174 0.00109 0.00083 0.00472 0.00492 0.00582 0.00602 0.00538 0.00558 -0.00065 -0.00016 -0.00083 -0.00034 0.00061 0.00059 0.00080 0.00078 0.00012 0.00022 -0.00035 -0.00025 -0.00055 -0.00041 -0.00053 -0.00039 0.00261 0.00279 0.00259 0.00215 0.00234 0.00214 0.00260 0.00278 0.00258 0.00000 0.00062 -0.00010 0.00052 0.00043 -0.00019 0.00029 -0.00034 0.00015 0.00014 -0.00049 -0.00011 0.00014 -0.00016 -0.00039 0.00060 -0.00033 0.00015 0.00003 0.00013 0.00012 -0.00002 0.00054 -0.00037 0.00034 0.00030 -0.00006 0.00005 0.00016 0.00006 -0.00001 0.00007 0.00006 -0.00007 0.00005 0.00016 -0.00008 0.00004 0.00014 -0.00004 0.00002 0.00012 0.00000 -0.00151 0.00089 -0.00002 -0.00094 0.00008 -0.00013 -0.00115 -0.00021 0.00059 0.00080 -0.00010 0.00009 0.00024 -0.00100 0.00087 -0.00015 0.00041 -0.00044 -0.00002 -0.00080 0.00131 0.00060 -0.00122 0.00017 0.00018 -0.00023 0.00007 0.00008 -0.00009 0.00001 -0.00008 -0.00044 0.00053 0.00031 -0.00036 0.00041 -0.00038 -0.00023 0.00026 -0.00006 -0.00003 0.00009 0.00003 0.00002 -0.00005 0.00007 -0.00007 -0.00000 -0.00004 -0.00000 0.00004 -0.00018 -0.00005 -0.00002 0.00010 0.00007 0.00007 -0.00001 0.00001 -0.00001 0.03591 0.03566 0.03514 0.00333 0.00322 0.00287 -0.00102 -0.00001 0.01145 0.01218 0.01277 0.01029 0.01101 0.01161 -0.00009 -0.00031 0.00092 0.00069 0.00009 -0.00021 0.00013 0.00037 -0.00015 0.00017 0.01843 0.01722 0.01683 0.01844 0.01723 0.01684 0.01810 0.01688 0.01650 0.00183 0.00117 0.00092 0.00123 0.00057 0.00031 0.00174 0.00109 0.00083 0.00472 0.00492 0.00582 0.00602 0.00538 0.00558 -0.00065 -0.00016 -0.00083 -0.00034 0.00061 0.00059 0.00080 0.00078 0.00012 0.00022 -0.00035 -0.00025 -0.00055 -0.00041 -0.00053 -0.00039 0.00261 0.00279 0.00259 0.00215 0.00234 0.00214 0.00260 0.00278 0.00258 0.00000 0.00062 -0.00010 0.00052 0.00043 -0.00019 0.00029 -0.00034 3.34346 3.33003 2.59898 2.60617 2.57793 2.57785 2.76170 2.52288 2.56979 2.75286 2.54198 2.49893 2.50533 2.57143 2.92415 2.87937 2.86978 2.06473 2.05890 2.06162 2.05595 2.06137 2.64613 2.64525 2.63026 2.62697 2.04485 2.90954 2.62371 2.04385 2.62481 2.04521 2.03877 2.06051 2.04001 2.04955 2.12568 1.91102 2.24372 1.79410 1.79667 1.93756 1.93781 1.83735 1.99063 1.85358 1.89800 1.97953 1.86553 1.88819 1.91055 1.92781 1.88928 1.85527 1.91242 1.89139 1.98035 1.92127 1.90101 2.12940 2.11942 2.03315 2.10604 2.03418 2.14293 2.13641 2.08692 2.05986 1.83046 1.96609 1.91392 1.96050 1.88814 1.90232 2.06381 2.10625 2.11312 2.07164 2.10324 2.10830 1.92359 2.14334 2.21625 2.07610 2.08870 2.11838 1.87880 1.90358 1.91567 1.90111 1.91635 1.94696 1.99934 2.12724 2.15659 2.84626 0.69993 -1.37228 -1.01358 1.04892 3.14118 3.07703 0.00877 -1.32395 2.85207 0.82104 1.72921 -0.37796 -2.40899 -0.01045 3.13294 -3.07232 0.07107 -0.00449 3.13178 0.00713 -3.13635 -0.00151 -3.13767 1.28446 -2.91716 -0.83852 -0.94933 1.13223 -3.07231 -3.00027 -0.91870 1.15994 3.03661 -1.14356 0.99180 -1.04172 1.06130 -3.08653 1.04833 -3.13185 -0.99649 -1.46581 1.62099 2.61264 -0.58374 0.54780 -2.64858 -0.03056 3.10184 -3.11992 0.01248 -3.09941 0.04009 -0.00973 3.12977 3.12531 -0.01466 -0.00745 3.13577 0.00214 -3.14005 -3.13740 0.00360 0.98570 -1.06039 3.10466 -1.00133 -3.04742 1.11763 -3.13779 1.09931 -1.01883 -3.14063 -0.00087 -0.00068 3.13909 -3.14001 0.00343 0.00218 -3.13757 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000035 0.126893 0.028856 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.680171e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2349.9642722707 34 34 34 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 -0.0423325898 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.400988 0.000000 6.530129 6.943847 0.000000 6.871437 8.644754 2.183449 0.000000 7.773329 8.374373 2.734743 2.720312 0.000000 6.017153 6.390590 2.773536 3.545441 2.202470 0.000000 4.688648 6.720469 2.255879 2.254699 3.516113 2.758248 0.000000 4.603295 6.577346 5.229275 5.788586 7.664635 6.747841 4.454411 0.000000 5.800202 7.284829 4.829142 5.391710 7.406683 6.840021 4.556277 1.360050 0.000000 6.104629 6.449830 6.261125 7.311626 8.919282 7.982089 6.115668 2.190649 2.257342 0.000000 3.116189 6.087366 4.027118 4.280647 5.876738 4.742664 2.389336 2.511139 3.217689 4.450906 0.000000 3.611999 6.763111 5.150065 5.314387 7.236236 6.249251 3.779180 1.456668 2.460925 3.608929 1.547108 0.000000 4.513618 6.866565 2.830753 2.841351 4.754019 4.126796 1.461635 3.133289 3.194131 4.933867 1.523891 2.532136 0.000000 2.760021 4.569653 4.133235 5.022265 6.006360 4.449170 2.905908 2.963152 3.777011 4.315462 1.518445 2.527061 2.551654 0.000000 1.769203 4.009122 5.335537 6.177993 6.883970 5.050098 3.949591 3.891317 4.935429 5.074301 2.553367 3.328813 3.806535 1.400282 0.000000 4.032901 4.017776 3.599482 5.047946 5.747452 4.260569 3.218750 3.264272 3.714063 3.997525 2.546137 3.395659 2.971637 1.399773 2.380865 0.000000 5.976389 7.328336 1.375583 1.379181 2.367153 2.365045 1.334731 5.352626 5.158745 6.790221 3.618720 4.896162 2.391770 4.007658 5.098518 3.937772 0.000000 2.696115 2.720593 5.979765 7.143188 7.452639 5.444174 4.950063 4.835751 5.828287 5.526414 3.845962 4.556223 4.959723 2.451206 1.391843 2.779406 5.934692 0.000000 4.538632 2.730811 4.467593 6.172379 6.397854 4.706884 4.376168 4.332960 4.814158 4.533842 3.836663 4.601437 4.337112 2.444989 2.770603 1.390167 4.952969 2.421717 0.000000 4.854330 6.040252 6.061241 6.928902 8.567352 7.457979 5.458473 1.345143 2.209117 1.325698 3.468835 2.525212 4.275686 3.385236 4.013224 3.461253 6.344311 4.633609 4.150474 0.000000 3.992055 1.762101 5.589877 7.119262 7.214457 5.270995 5.104689 4.999885 5.755747 5.268539 4.325342 5.060763 5.150212 2.807564 2.386308 2.390768 5.851123 1.388449 1.388914 4.676017 0.000000 6.429242 7.505654 2.384509 2.366122 1.364110 1.364225 2.342753 6.683685 6.618298 8.097727 4.682684 6.115126 3.725353 4.819771 5.630774 4.765317 1.539575 6.287109 5.510458 7.591907 6.214933 0.000000 6.530220 7.168540 5.516946 6.413492 8.212115 7.586487 5.580738 2.096299 1.322312 1.360752 4.257601 3.498276 4.330167 4.444681 5.492055 4.077917 6.087709 6.133543 4.879080 2.101810 5.848354 7.504087 0.000000 2.642655 6.534653 4.607551 4.490685 6.015569 4.834726 2.570735 3.393634 4.180296 5.417842 1.092450 2.115525 2.108328 2.136614 2.682458 3.382009 3.894006 4.056928 4.554270 4.327847 4.801945 4.731771 5.273636 0.000000 3.034723 6.661420 6.065786 6.253285 8.040406 6.853391 4.538797 2.057696 3.305281 3.912867 2.169016 1.089552 3.461174 2.794920 3.126492 3.845124 5.752560 4.308882 4.859835 2.644734 5.032762 6.842347 4.134993 2.389617 0.000000 4.344083 7.833904 5.434949 5.194690 7.408262 6.692139 4.024131 2.073955 2.657988 4.210828 2.182220 1.090935 2.700132 3.473249 4.301683 4.320909 5.058450 5.587156 5.598059 3.280742 6.115810 6.341731 3.851030 2.483843 1.767098 0.000000 5.234732 6.798797 2.435318 2.965613 4.836593 4.378193 2.094677 2.929738 2.608258 4.368633 2.196398 2.864265 1.087878 2.862766 4.247584 2.790507 2.551906 5.234329 4.115071 3.986623 5.157025 4.019580 3.603642 3.050398 3.885796 3.093658 0.000000 5.035109 7.919418 3.454507 2.748291 5.093834 4.812248 2.080167 3.498962 3.439568 5.442273 2.158086 2.746807 1.090796 3.485239 4.639179 4.033979 2.816872 5.886618 5.410876 4.784403 6.185720 4.147562 4.705700 2.417362 3.685022 2.462764 1.772695 0.000000 4.907600 4.855715 2.884112 4.460045 5.344503 4.235132 3.028985 3.155600 3.191692 3.803252 2.749688 3.501156 2.648093 2.150897 3.370644 1.082060 3.483744 3.861220 2.124948 3.533706 3.362162 4.524230 3.555423 3.720581 4.199861 4.260837 2.104535 3.672920 0.000000 2.811452 2.866479 6.985862 8.068930 8.274820 6.187610 5.844138 5.698890 6.779571 6.353624 4.707649 5.336402 5.905437 3.426544 2.154801 3.860926 6.859162 1.081538 3.404200 5.414222 2.155779 7.087735 7.067147 4.747561 4.915354 6.341251 6.259313 6.777081 4.942756 0.000000 5.620823 2.878954 4.558900 6.496847 6.524947 5.002484 4.968894 4.931343 5.179674 4.758973 4.697653 5.408021 4.963537 3.421274 3.852888 2.152080 5.301971 3.403049 1.082297 4.668218 2.154033 5.831575 5.043280 5.493817 5.758564 6.361836 4.542487 6.036264 2.447526 4.300307 0.000000 4.345731 5.641744 6.712088 7.591456 9.089554 7.766115 5.893889 2.132131 3.236114 2.154575 3.736248 2.848998 4.830025 3.428914 3.664126 3.696128 6.898939 4.152750 4.175905 1.078862 4.373421 8.025196 3.159730 4.426962 2.548993 3.711380 4.716443 5.379665 4.057588 4.773923 4.810557 0.000000 6.351053 8.067050 3.332216 2.682685 2.013779 2.014280 2.630848 7.083660 7.127429 8.694836 4.874982 6.310136 4.028856 5.171957 5.844133 5.385234 2.189101 6.597793 6.187010 8.061581 6.735192 1.090312 8.124265 4.679282 6.958894 6.443249 4.557886 4.265684 5.263608 7.303137 6.637651 8.430023 0.000000 7.564362 7.827769 5.757630 6.700658 8.471951 8.058919 6.176664 3.137276 2.102794 2.154374 5.152909 4.485970 4.986273 5.344759 6.453069 4.806735 6.484893 7.033601 5.528573 3.144239 6.607921 7.918320 1.079527 6.185263 5.184706 4.725315 4.117810 5.308079 4.122950 7.993343 5.508459 4.173631 8.611461 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2282497 0.1595555 0.1266647 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= 588 RedAO= T EigKep= 1.21D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.97D-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= 605 605 605 605 605 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68329520151 -2061.68329520 1 2.055420741512e+03 -9.565867416370e+03 3.098844077416e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10532 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 800000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 2.15D+02 5.92D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 3.89D+01 1.29D+00. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 3.33D-01 5.22D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 1.83D-03 2.87D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 5.47D-06 1.98D-04. 100 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 1.05D-08 7.19D-06. 49 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 1.68D-11 3.74D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 2.05D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 662 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.825 43.049 251.857 -3.912 -7.850 284.063 276.577 55.441 275.004 -1.916 -7.954 336.373 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT78174.800S Wed Aug 25 20:51:18 2021 1.27213341e-01 -6.68218259e-01 2.17654518e+00 2.44825169e+02 4.30494096e+01 2.51856730e+02 -3.91242956e+00 -7.84964048e+00 2.84063049e+02 -16.5887 -13.6773 -12.5316 -7.8660 -0.0014 0.0019 0.0021 9.8439 22.4137 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.3128 3.0152 20.5007 24.2595 35.6797 48.5230 65.5988 87.1056 97.0242 124.5307 141.1533 164.2604 173.2268 195.8574 205.5825 241.7162 254.2359 296.0275 326.2721 357.4857 368.2175 392.3145 396.5757 404.9358 436.9319 461.6633 508.8484 532.6753 557.3543 572.2996 583.8757 607.9588 633.0625 656.9489 686.2077 694.0000 723.8691 755.4244 777.4374 814.4473 827.0044 844.3057 879.2078 883.3309 906.7437 922.7142 948.5872 962.9468 979.3810 991.2160 1011.0096 1022.8889 1040.1020 1057.3328 1060.2153 1093.5268 1112.5788 1119.6871 1145.0020 1172.8032 1175.5119 1203.0840 1228.8737 1242.4256 1260.2597 1274.7313 1288.1361 1294.2698 1297.3017 1321.5758 1339.3931 1364.7519 1374.5713 1395.2374 1404.3072 1412.8581 1426.4968 1451.4239 1474.5475 1482.6643 1501.1193 1531.2911 1532.3028 1596.0858 1623.5766 3073.4561 3085.0533 3087.4581 3138.1300 3139.0388 3151.2019 3200.0756 3211.0639 3213.4137 3247.0418 3259.6952 11.9395 7.5247 10.7964 13.5864 9.5755 7.8191 10.8664 7.9008 7.0426 9.8521 11.6167 5.6230 6.5950 7.6859 10.0090 10.3418 5.4581 6.3343 6.0190 10.7996 3.7488 5.1284 5.5262 8.9377 4.0794 3.5596 7.1077 8.7711 5.5911 5.1415 9.6126 4.6851 4.9897 4.0303 4.0677 4.9187 4.2115 6.9830 3.8428 5.9100 3.7721 1.7014 1.4674 1.4302 1.4099 2.1972 6.8100 6.3440 1.6978 1.9758 10.4867 3.9008 2.6512 3.7360 5.8468 6.7230 2.4967 2.9551 1.9855 2.4078 2.1660 2.0728 1.7729 2.4130 1.5919 2.2816 2.0950 1.7174 1.8237 1.9177 2.3042 1.1514 2.0565 1.7465 1.6399 1.9019 1.8842 1.5767 2.0438 1.4897 2.2804 1.1166 3.5371 6.4816 6.2952 1.0817 1.0628 1.0605 1.0901 1.1072 1.1069 1.0890 1.0938 1.0948 1.0965 1.1005 0.0009 0.0000 0.0027 0.0047 0.0072 0.0108 0.0276 0.0353 0.0391 0.0900 0.1364 0.0894 0.1166 0.1737 0.2492 0.3560 0.2079 0.3271 0.3775 0.8132 0.2995 0.4650 0.5121 0.8635 0.4589 0.4470 1.0843 1.4663 1.0233 0.9922 1.9308 1.0203 1.1782 1.0248 1.1285 1.3958 1.3002 2.3479 1.3684 2.3098 1.5200 0.7146 0.6683 0.6575 0.6830 1.1022 3.6104 3.4659 0.9595 1.1437 6.3154 2.4047 1.6898 2.4608 3.8722 4.7367 1.8209 2.1828 1.5336 1.9513 1.7635 1.7677 1.5774 2.1946 1.4896 2.1844 2.0482 1.6950 1.8083 1.9734 2.4355 1.2635 2.2893 2.0032 1.9054 2.2368 2.2590 1.9570 2.6183 1.9295 3.0276 1.5426 4.8931 9.7284 9.7771 6.0199 5.9599 5.9562 6.3250 6.4280 6.4758 6.5707 6.6446 6.6607 6.8114 6.8896 3.0199 0.9837 1.3089 0.8377 0.2915 1.7026 0.7444 0.9857 2.0970 2.0329 0.3691 3.2306 0.3947 5.8003 1.9220 3.6508 2.8692 11.5597 0.9288 8.5388 13.1837 3.6172 11.3378 6.5776 1.2235 9.4885 8.0808 16.3585 14.2051 3.9735 1.9642 26.8700 19.1678 19.2945 22.2526 30.7970 14.5295 85.1774 79.7119 26.5848 104.8762 22.2397 23.6541 24.3938 11.5914 12.5445 12.8766 67.7660 18.9041 50.0653 392.2231 27.1554 20.8548 206.9799 192.3876 143.8034 15.9459 47.7264 81.6070 386.1228 142.4091 140.3051 44.3889 29.5876 28.3517 189.5586 42.9204 15.9875 2.1864 10.9878 7.8032 2.7407 39.7611 20.2461 11.5534 21.3118 7.8938 9.3565 27.0126 10.4224 122.1528 20.4931 99.6457 30.1479 58.5598 1.2298 11.5131 30.8243 7.3754 3.9017 11.3725 0.9026 2.5356 1.0767 1.0823 4.2694 -0.12 0.09 0.00 -0.14 -0.08 -0.11 0.24 0.21 0.03 0.04 0.01 -0.25 0.16 0.12 -0.06 0.09 0.04 0.34 -0.03 -0.07 0.13 0.03 -0.02 -0.00 0.02 0.11 -0.09 0.09 0.03 0.04 -0.01 -0.08 0.04 0.00 -0.07 0.01 -0.03 -0.07 0.09 -0.04 -0.08 0.01 -0.09 -0.00 -0.01 -0.00 -0.16 -0.00 0.07 0.04 0.00 -0.13 -0.00 -0.05 -0.04 -0.17 -0.04 0.07 -0.06 0.07 -0.10 -0.08 -0.06 0.04 0.00 0.08 0.06 0.13 -0.06 0.03 -0.08 0.05 -0.01 -0.09 0.03 0.01 -0.09 -0.03 -0.07 -0.07 0.09 -0.02 -0.07 0.11 0.05 -0.23 0.02 -0.17 0.06 -0.07 -0.01 -0.23 -0.05 0.08 -0.15 0.15 -0.10 -0.13 0.05 0.06 0.22 -0.12 0.00 -0.05 -0.02 0.05 -0.10 -0.04 -0.14 -0.04 0.02 -0.07 0.04 0.13 -0.09 0.02 0.08 -0.05 0.01 -0.08 -0.03 0.04 -0.02 0.03 0.04 0.00 0.08 0.22 -0.17 0.23 0.12 0.13 -0.05 -0.02 -0.01 -0.08 -0.04 -0.01 -0.06 0.02 -0.01 -0.02 -0.04 -0.01 0.00 -0.05 -0.02 -0.01 -0.05 -0.01 -0.07 0.02 0.03 0.02 -0.07 -0.03 0.01 -0.07 -0.02 0.13 -0.01 0.18 0.03 -0.08 -0.03 -0.04 0.04 0.02 0.20 0.26 -0.09 -0.05 -0.01 -0.01 -0.14 -0.10 0.08 -0.14 -0.07 -0.12 -0.06 0.01 -0.01 -0.08 0.03 -0.01 -0.03 -0.05 -0.01 0.04 -0.08 -0.03 0.01 -0.08 -0.02 0.11 -0.15 0.34 0.02 0.09 0.03 0.26 0.39 -0.18 0.23 -0.14 -0.07 0.07 -0.03 -0.04 0.06 0.17 -0.06 0.04 -0.10 -0.24 -0.11 -0.09 -0.07 -0.24 0.03 0.23 -0.08 0.02 -0.01 -0.02 0.05 0.09 0.02 -0.00 0.10 0.02 0.04 0.13 -0.05 0.07 0.01 -0.06 0.07 0.07 -0.04 0.05 -0.01 -0.03 0.05 -0.01 0.09 -0.04 -0.04 -0.11 0.12 0.01 -0.04 0.01 -0.07 0.12 -0.07 -0.05 -0.09 0.09 -0.00 -0.02 0.07 0.11 0.03 0.00 -0.03 -0.18 -0.09 0.02 0.05 -0.00 0.12 -0.08 0.11 -0.01 -0.09 0.08 0.10 -0.08 0.08 0.06 -0.02 0.05 -0.01 -0.02 0.03 -0.02 -0.20 0.19 0.02 0.22 -0.15 -0.07 -0.16 0.14 0.01 -0.05 0.12 0.11 -0.28 -0.24 0.01 0.08 -0.04 0.12 -0.23 0.19 0.03 0.29 -0.10 -0.00 -0.06 0.10 -0.00 0.06 -0.11 -0.03 -0.17 -0.13 0.18 -0.23 -0.01 0.19 0.00 0.00 -0.03 0.01 0.02 -0.06 -0.02 0.00 -0.02 -0.04 -0.05 -0.08 0.03 0.04 -0.07 0.04 0.05 -0.06 0.04 0.03 -0.09 0.04 0.04 -0.04 -0.04 0.09 -0.00 0.16 -0.02 -0.06 -0.03 -0.02 0.02 0.03 0.05 0.01 0.23 -0.06 -0.05 -0.00 -0.02 -0.09 0.17 -0.03 -0.01 -0.13 -0.10 0.14 -0.05 -0.04 -0.04 0.00 0.02 -0.07 0.06 0.08 -0.09 0.06 0.06 -0.02 0.05 0.09 -0.11 0.06 -0.02 -0.14 0.21 -0.04 -0.09 -0.03 0.08 0.04 0.34 -0.11 -0.07 0.02 -0.01 -0.13 -0.10 -0.21 0.16 -0.08 -0.05 -0.02 0.05 0.04 0.06 0.10 -0.16 -0.04 0.11 -0.11 0.05 0.02 -0.05 0.01 0.05 -0.11 -0.19 -0.00 -0.06 -0.08 -0.03 -0.01 0.10 -0.04 0.09 -0.04 -0.08 0.12 -0.02 -0.18 0.30 -0.17 0.00 0.01 0.12 0.03 0.02 0.02 -0.02 -0.00 0.16 -0.03 0.02 0.10 0.01 0.01 0.06 -0.06 0.00 0.10 0.02 -0.05 0.02 0.04 -0.04 0.02 -0.03 -0.04 0.06 -0.10 0.20 -0.13 0.03 -0.07 0.02 -0.01 -0.05 -0.10 -0.17 0.24 -0.11 0.05 -0.01 0.13 0.06 0.00 -0.02 0.06 -0.01 0.01 -0.03 -0.06 0.18 -0.01 0.03 0.21 -0.09 0.00 0.13 0.08 -0.05 -0.01 -0.05 -0.07 0.06 -0.08 0.20 -0.16 -0.10 -0.00 -0.13 -0.22 0.29 -0.12 -0.08 -0.03 -0.03 0.10 -0.08 -0.02 -0.10 -0.06 0.01 -0.14 0.03 0.02 0.09 0.16 0.00 0.16 -0.05 0.13 -0.07 -0.11 -0.00 0.08 0.06 0.01 0.17 -0.18 0.11 0.04 0.17 -0.03 -0.05 -0.00 -0.05 0.04 0.07 -0.01 -0.02 -0.07 -0.07 -0.10 0.03 -0.04 -0.06 -0.00 -0.03 -0.12 0.08 -0.03 -0.07 -0.04 0.01 -0.02 -0.03 -0.02 -0.08 0.06 -0.02 -0.00 0.26 -0.07 -0.01 -0.01 -0.02 0.04 0.02 0.04 0.15 -0.10 0.08 -0.09 -0.01 -0.05 0.02 0.16 -0.01 0.10 0.04 0.02 -0.01 -0.03 -0.08 0.02 -0.12 -0.10 -0.16 0.12 -0.03 0.02 -0.07 -0.01 -0.09 0.08 -0.01 -0.09 0.48 -0.16 0.01 -0.00 0.04 0.22 -0.25 0.14 -0.02 -0.02 0.02 -0.05 -0.07 -0.02 0.16 0.20 -0.04 0.07 0.05 -0.20 -0.17 -0.05 0.39 -0.04 0.05 -0.35 0.03 -0.01 0.01 0.03 -0.01 0.03 0.09 -0.14 0.08 -0.02 0.17 -0.04 -0.01 -0.05 0.03 0.01 -0.04 0.03 -0.01 -0.04 0.03 -0.02 -0.04 0.03 -0.02 -0.04 0.02 -0.03 -0.06 0.03 0.08 0.07 -0.05 -0.03 -0.04 0.01 -0.04 -0.06 0.02 -0.04 0.18 -0.04 -0.04 -0.05 0.00 0.10 0.07 0.04 0.06 -0.03 0.03 -0.01 -0.05 0.04 -0.00 -0.03 0.05 0.02 -0.06 0.01 -0.01 -0.06 0.04 -0.03 -0.01 0.04 -0.03 -0.07 0.04 -0.03 -0.03 -0.01 -0.05 -0.07 0.02 -0.10 0.31 -0.09 0.43 0.17 0.13 0.09 -0.09 0.06 0.00 -0.01 0.01 -0.11 0.03 -0.00 -0.12 0.01 -0.06 0.10 0.03 0.13 0.01 -0.00 -0.11 -0.09 0.09 0.13 0.12 0.15 -0.15 -0.02 -0.08 0.05 0.07 -0.19 0.06 -0.06 0.25 -0.03 0.01 -0.04 0.01 -0.09 -0.11 0.03 0.00 0.06 -0.03 0.09 -0.10 -0.00 0.04 -0.06 0.00 0.16 -0.17 -0.02 0.02 0.06 -0.03 0.01 -0.03 -0.00 0.14 -0.16 -0.02 -0.10 0.19 -0.00 0.04 -0.07 -0.01 -0.06 0.02 -0.01 0.05 0.01 0.01 0.01 -0.01 -0.00 -0.13 -0.20 0.12 -0.18 -0.10 -0.05 0.01 -0.02 -0.00 -0.10 0.14 0.01 0.21 -0.21 -0.02 -0.06 0.02 0.00 0.19 -0.21 -0.03 -0.18 0.33 -0.02 -0.16 -0.07 -0.04 0.11 -0.02 0.01 0.00 -0.03 -0.05 -0.01 0.06 0.01 -0.06 -0.04 -0.08 -0.04 -0.07 -0.09 0.02 0.07 0.14 0.13 -0.11 0.03 -0.00 -0.12 -0.09 0.00 -0.03 0.17 -0.11 0.14 0.14 -0.15 0.14 0.04 -0.01 0.01 -0.04 0.01 0.05 0.14 0.06 -0.06 -0.13 0.04 -0.02 -0.06 0.03 -0.02 -0.05 0.09 -0.04 -0.07 -0.02 -0.08 -0.07 0.02 -0.01 -0.03 0.10 -0.03 -0.05 -0.03 -0.01 0.11 0.05 -0.00 -0.03 0.07 -0.06 0.04 -0.19 0.23 0.06 -0.12 0.09 -0.08 0.01 0.12 0.12 0.02 0.08 0.21 0.12 0.01 -0.15 0.08 -0.13 -0.20 0.12 -0.05 -0.08 -0.00 0.01 -0.01 0.13 -0.04 -0.06 0.03 -0.11 0.12 0.17 -0.08 0.07 -0.29 0.37 0.01 -0.01 -0.06 -0.09 0.01 0.14 0.07 0.15 0.01 0.21 -0.20 0.06 -0.03 -0.03 -0.05 -0.09 -0.05 -0.01 -0.10 -0.21 -0.09 0.32 -0.01 0.00 0.01 0.03 -0.05 0.02 0.00 0.06 0.00 -0.01 0.04 -0.05 -0.03 0.02 -0.01 -0.06 0.01 0.07 0.04 -0.02 -0.11 0.03 -0.03 -0.09 0.19 -0.10 -0.14 -0.08 0.00 0.15 0.04 -0.02 -0.05 0.25 -0.11 -0.11 -0.02 0.07 -0.00 0.12 -0.03 -0.05 -0.07 0.04 -0.01 0.04 -0.02 0.02 0.05 0.09 -0.06 -0.04 0.02 0.00 -0.05 0.03 -0.01 -0.15 0.14 0.03 0.09 -0.10 0.04 0.24 -0.12 -0.17 -0.02 0.00 -0.00 0.35 -0.15 -0.12 -0.06 0.13 -0.02 -0.13 0.17 -0.04 0.07 -0.06 0.03 0.23 0.23 0.12 -0.05 0.02 -0.03 -0.10 -0.04 -0.07 -0.19 -0.05 -0.17 -0.07 0.15 0.08 0.08 -0.12 0.01 -0.17 -0.11 -0.03 -0.11 0.01 -0.11 -0.00 -0.08 -0.14 0.05 -0.03 0.00 -0.03 0.02 0.06 -0.13 -0.08 -0.08 -0.02 0.01 -0.02 0.06 0.03 0.15 0.09 0.06 0.11 0.11 -0.05 0.14 -0.14 -0.08 -0.08 0.07 0.04 0.04 0.12 -0.10 0.07 -0.08 0.03 -0.03 0.07 -0.02 0.03 -0.03 -0.04 0.00 0.09 -0.10 -0.07 -0.03 -0.07 0.09 -0.14 -0.24 -0.01 -0.22 -0.09 -0.20 0.06 0.04 -0.03 0.03 -0.06 -0.08 0.12 -0.08 0.16 0.06 0.08 0.00 0.13 -0.17 0.06 -0.14 0.09 0.01 0.04 -0.06 0.02 0.19 -0.16 -0.06 -0.05 0.12 -0.04 0.07 0.06 0.03 0.07 -0.01 0.04 0.06 -0.04 0.02 0.03 -0.03 0.02 0.05 -0.04 -0.00 0.01 -0.00 0.05 -0.10 -0.18 0.04 -0.02 -0.14 -0.07 -0.01 0.11 0.06 0.01 -0.03 -0.03 -0.17 -0.16 0.00 -0.00 0.01 0.01 0.04 -0.04 -0.05 0.07 -0.05 -0.07 -0.08 0.10 -0.03 0.03 -0.02 0.03 0.10 -0.07 -0.06 -0.14 0.17 -0.01 -0.10 -0.04 0.11 0.01 0.04 -0.04 0.03 -0.02 0.02 0.03 0.04 -0.05 0.04 0.00 -0.04 -0.20 -0.33 0.10 -0.34 -0.10 -0.09 -0.03 0.02 -0.00 0.00 0.00 0.01 -0.16 0.18 -0.03 0.16 -0.13 -0.06 -0.28 0.28 0.01 -0.16 -0.04 0.21 0.04 0.00 0.02 0.11 0.12 -0.13 -0.12 0.05 0.06 -0.13 0.04 -0.01 -0.02 0.01 -0.01 -0.03 0.02 -0.02 -0.01 0.01 -0.01 -0.02 0.02 -0.00 -0.01 -0.01 -0.01 0.05 0.09 -0.02 0.01 0.07 0.03 0.01 -0.05 -0.03 -0.00 0.01 0.01 0.08 0.07 -0.00 0.00 -0.00 -0.00 0.03 -0.02 0.02 0.19 -0.15 -0.01 -0.05 0.03 0.04 -0.01 0.01 -0.01 0.36 -0.29 -0.04 -0.03 0.00 0.03 0.05 0.01 -0.06 0.17 -0.15 -0.01 -0.01 0.01 -0.01 -0.02 -0.01 0.02 -0.01 0.01 0.01 0.10 0.15 -0.05 0.17 0.04 0.04 0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.18 0.13 0.07 0.48 -0.38 -0.07 -0.19 0.13 0.06 0.09 0.01 -0.10 -0.02 0.00 -0.01 -0.06 -0.04 0.05 -0.06 -0.09 -0.04 -0.01 0.04 0.01 0.04 -0.04 -0.02 0.20 -0.18 0.01 0.00 0.08 0.09 0.15 -0.15 0.01 0.02 0.14 -0.01 -0.17 0.20 -0.10 -0.07 0.07 -0.09 0.04 -0.06 0.09 -0.07 0.12 0.06 -0.13 0.09 -0.05 -0.08 0.10 0.18 -0.06 0.06 -0.02 -0.02 0.01 -0.03 0.01 -0.01 -0.04 0.02 -0.04 -0.02 0.03 -0.02 -0.02 0.09 -0.07 -0.04 -0.11 0.12 0.01 0.06 -0.04 -0.03 0.03 -0.06 0.02 0.06 -0.09 0.03 0.02 0.15 0.06 -0.11 -0.01 -0.05 -0.15 0.07 -0.12 -0.12 -0.09 0.23 -0.11 0.22 0.33 0.00 -0.02 -0.03 0.03 -0.03 -0.01 0.15 -0.10 -0.05 -0.18 0.20 0.02 0.10 -0.06 0.04 0.17 -0.22 0.07 0.13 0.19 -0.12 0.05 0.01 0.32 -0.04 -0.03 -0.06 0.02 0.01 -0.01 -0.02 0.03 0.02 -0.03 0.04 0.02 0.03 0.03 -0.07 0.07 0.05 -0.00 0.02 0.05 0.04 0.00 -0.04 -0.04 -0.03 -0.05 0.04 0.08 0.03 0.01 -0.09 -0.08 0.17 -0.11 -0.07 -0.06 -0.08 -0.08 -0.10 -0.11 -0.11 -0.07 0.01 0.01 -0.05 -0.08 -0.14 -0.13 -0.09 -0.13 -0.12 0.06 0.00 -0.05 -0.08 -0.13 -0.10 0.00 0.01 -0.01 -0.02 -0.00 0.02 0.06 0.00 0.04 0.09 0.14 -0.03 0.19 -0.02 0.06 -0.16 -0.30 0.23 -0.15 0.10 0.36 -0.12 -0.13 -0.04 -0.07 -0.14 -0.15 -0.09 -0.14 -0.12 0.10 -0.01 -0.09 0.02 -0.05 -0.00 -0.07 -0.01 0.04 0.05 0.05 0.01 -0.03 -0.04 0.05 -0.22 0.45 0.09 0.14 -0.16 0.07 0.07 -0.06 -0.15 0.15 -0.22 -0.15 -0.01 0.01 0.07 0.04 0.01 0.01 0.01 0.01 0.03 -0.01 -0.01 -0.02 -0.04 -0.03 -0.05 0.01 0.02 -0.00 0.01 0.03 -0.17 -0.02 -0.01 0.01 -0.02 -0.02 0.01 -0.02 -0.02 0.00 -0.09 0.03 0.17 -0.03 -0.03 -0.00 -0.02 -0.04 -0.01 0.03 -0.00 -0.02 -0.03 -0.04 0.00 -0.07 0.02 0.05 -0.01 0.00 0.01 -0.12 -0.05 -0.06 -0.01 0.08 0.00 0.04 0.01 0.01 0.04 0.25 -0.24 0.01 -0.11 -0.37 -0.03 -0.01 0.00 -0.02 -0.03 -0.02 -0.02 -0.04 -0.01 0.05 -0.00 -0.04 -0.19 0.32 -0.02 -0.04 0.00 0.02 -0.04 -0.04 0.00 0.03 0.03 -0.04 -0.08 0.03 -0.02 0.02 -0.10 -0.06 -0.11 0.20 -0.02 0.01 -0.08 -0.04 -0.07 0.09 0.01 0.14 -0.15 0.06 0.08 -0.07 0.05 -0.01 0.03 -0.09 0.08 -0.01 0.04 0.09 -0.06 0.02 -0.07 0.04 0.26 0.07 -0.02 -0.01 0.04 0.01 -0.01 0.03 0.00 -0.00 -0.09 -0.01 -0.02 0.01 0.04 0.01 -0.01 0.06 0.02 0.10 -0.10 -0.03 -0.00 0.06 0.01 -0.11 0.01 -0.04 -0.02 0.05 -0.04 0.24 0.01 0.06 0.08 -0.03 0.03 0.08 -0.03 0.05 -0.19 -0.21 0.32 -0.06 0.22 0.50 0.03 -0.01 0.01 -0.00 0.05 0.03 -0.04 0.08 0.02 0.15 -0.16 -0.04 -0.10 0.03 -0.04 -0.10 0.14 -0.07 0.03 0.03 0.01 -0.05 -0.08 0.05 0.19 -0.16 0.08 0.13 -0.12 0.05 -0.12 0.26 0.00 -0.05 0.01 -0.01 -0.04 0.08 0.08 0.05 -0.01 0.02 0.03 0.00 0.04 -0.01 -0.00 -0.03 -0.02 0.01 -0.09 -0.01 0.02 -0.02 0.04 0.13 -0.25 0.01 -0.01 -0.02 -0.00 -0.03 0.01 -0.00 -0.01 -0.02 -0.01 -0.01 0.01 -0.02 -0.03 0.01 -0.04 -0.01 -0.01 0.04 -0.01 -0.02 -0.05 -0.04 0.02 -0.09 0.02 -0.05 -0.02 0.01 0.01 -0.12 -0.02 -0.10 -0.05 0.06 0.02 -0.03 0.03 -0.03 0.11 0.44 -0.34 0.04 -0.08 -0.54 0.01 -0.01 -0.03 -0.01 -0.02 -0.02 -0.04 0.02 -0.01 0.06 -0.02 -0.05 -0.07 -0.02 -0.04 -0.05 0.02 0.02 -0.04 -0.00 -0.01 0.03 -0.05 0.02 -0.03 0.01 -0.00 -0.06 0.02 -0.04 -0.01 0.00 -0.01 0.00 -0.03 -0.00 -0.01 0.00 0.00 -0.03 0.19 -0.04 -0.03 0.13 0.03 -0.00 -0.06 0.03 0.10 -0.01 0.03 -0.03 -0.07 0.03 0.08 0.05 0.01 0.26 -0.18 -0.05 0.16 -0.10 -0.04 0.18 -0.16 -0.03 -0.02 -0.01 0.00 -0.02 0.03 -0.01 -0.19 0.11 0.02 -0.02 0.12 -0.04 -0.20 0.12 0.02 -0.02 -0.01 0.00 -0.01 -0.05 0.08 0.10 0.10 0.00 -0.07 -0.23 0.15 -0.12 -0.13 -0.19 0.08 0.05 0.01 0.09 0.03 -0.00 0.26 -0.25 -0.03 -0.02 0.05 -0.03 -0.33 0.22 0.04 -0.02 0.18 -0.10 -0.03 -0.00 -0.00 -0.01 -0.16 0.14 -0.01 -0.01 -0.00 -0.11 -0.17 0.11 0.07 -0.02 -0.02 -0.17 0.21 -0.06 -0.03 -0.22 0.05 0.16 -0.24 0.10 -0.01 0.25 -0.04 0.05 -0.13 0.03 0.04 -0.10 -0.00 0.00 0.04 -0.05 0.07 0.20 -0.08 -0.00 0.12 -0.05 0.03 0.30 0.00 0.07 0.12 -0.07 0.05 0.06 0.01 0.00 0.03 -0.07 -0.02 0.06 -0.05 0.03 0.03 0.02 -0.01 0.01 -0.05 0.03 -0.09 0.01 -0.05 -0.06 0.03 -0.01 -0.10 0.02 0.01 0.03 -0.05 0.15 0.19 -0.06 0.01 0.14 -0.07 -0.07 0.23 0.06 -0.01 0.24 0.02 0.04 0.32 0.04 -0.01 0.00 -0.02 0.05 0.07 -0.05 0.03 0.07 -0.05 0.05 -0.13 0.03 -0.01 -0.13 0.02 -0.02 0.11 -0.09 -0.01 -0.01 -0.02 -0.04 -0.07 0.05 -0.07 0.01 -0.00 0.01 -0.06 -0.02 0.02 0.07 -0.02 -0.06 0.07 -0.03 0.00 -0.08 0.02 -0.13 -0.07 -0.03 -0.06 -0.08 -0.11 0.02 0.05 0.07 0.10 0.07 0.02 0.14 0.12 0.02 0.12 -0.02 0.04 0.06 0.04 -0.02 0.05 0.03 -0.01 0.03 -0.02 -0.02 0.00 -0.03 0.01 0.03 0.02 -0.01 -0.03 0.00 -0.02 -0.12 -0.01 0.08 -0.04 -0.01 0.00 0.00 0.03 -0.00 0.06 0.00 -0.05 0.11 0.09 0.02 0.33 0.31 -0.31 0.33 0.20 0.38 0.13 -0.02 0.04 0.19 -0.05 0.05 0.04 -0.05 0.02 0.04 0.04 -0.05 -0.03 0.03 -0.02 -0.20 0.01 0.18 0.00 0.04 -0.00 0.17 0.02 -0.10 0.05 0.07 -0.00 -0.07 -0.10 -0.03 -0.02 -0.02 -0.01 0.05 -0.05 0.00 0.05 -0.03 0.02 0.00 0.07 -0.00 -0.03 -0.02 0.01 0.01 0.01 0.01 -0.00 0.01 0.02 -0.01 0.00 0.01 -0.07 -0.01 -0.16 -0.03 0.06 -0.04 -0.15 -0.08 0.06 -0.01 -0.05 -0.16 -0.03 -0.10 -0.01 0.10 0.04 -0.16 0.00 -0.00 0.00 0.01 -0.03 0.17 0.10 0.16 0.06 0.01 0.01 0.01 0.03 0.08 0.20 0.05 0.02 0.01 -0.01 0.01 0.02 -0.02 0.09 -0.18 -0.06 0.17 -0.05 0.02 0.06 0.03 -0.32 -0.23 0.09 -0.10 0.05 0.27 0.15 0.07 -0.26 -0.01 -0.11 0.28 0.20 0.34 0.07 0.01 0.01 -0.00 0.06 0.03 0.01 -0.02 0.01 0.02 0.04 -0.00 0.21 0.07 0.08 -0.06 0.10 0.03 0.01 -0.01 0.08 0.07 -0.07 0.01 -0.01 0.03 -0.11 0.02 0.04 0.03 -0.05 -0.06 -0.02 -0.01 -0.03 -0.02 -0.04 0.01 0.03 0.04 -0.07 -0.05 -0.09 0.09 0.11 -0.01 -0.10 -0.07 -0.02 -0.02 -0.07 -0.06 -0.02 -0.09 0.03 0.06 -0.07 -0.08 0.01 0.03 -0.01 -0.06 -0.09 -0.06 -0.07 0.03 -0.10 -0.06 0.00 0.04 -0.09 0.04 -0.08 -0.05 -0.04 -0.02 0.03 0.00 -0.01 -0.07 0.00 -0.10 0.20 0.42 -0.27 0.36 0.12 0.33 -0.17 -0.15 -0.00 -0.13 0.02 0.08 0.12 -0.14 -0.08 -0.02 -0.12 -0.08 -0.11 0.03 -0.10 -0.10 0.02 0.08 -0.07 -0.06 -0.02 0.08 0.01 -0.03 0.01 -0.04 0.23 0.02 0.01 0.03 -0.17 -0.10 -0.01 0.06 -0.15 -0.13 0.16 -0.10 0.05 0.00 0.22 -0.01 -0.11 0.01 0.11 0.07 -0.02 0.03 0.04 -0.01 0.05 -0.01 -0.00 -0.05 0.01 0.12 -0.09 -0.11 0.03 -0.05 -0.02 0.12 0.02 0.04 0.07 -0.06 0.03 0.03 0.04 -0.01 -0.00 -0.09 -0.02 -0.02 0.02 -0.05 -0.02 -0.13 -0.08 -0.03 -0.21 0.06 -0.03 -0.02 -0.09 -0.05 -0.17 0.13 0.08 0.04 -0.02 0.01 0.00 0.06 0.14 -0.08 -0.21 -0.13 0.14 -0.31 0.07 -0.22 -0.10 0.13 0.01 0.09 0.08 0.04 -0.03 -0.07 0.02 -0.01 0.05 -0.26 -0.10 -0.07 -0.22 0.10 -0.05 -0.06 0.18 0.12 0.05 -0.08 0.03 0.01 0.01 -0.00 0.09 -0.05 -0.05 0.03 0.05 0.07 0.00 -0.03 0.03 0.07 -0.04 0.08 -0.03 -0.05 -0.05 -0.02 0.06 -0.10 -0.05 -0.00 0.04 -0.00 -0.01 0.05 0.02 -0.01 -0.02 0.02 0.11 0.03 -0.06 -0.05 -0.06 -0.01 0.09 -0.10 0.05 0.08 0.02 -0.10 0.06 -0.02 -0.01 -0.12 0.16 -0.09 0.02 -0.03 0.00 -0.08 0.07 0.00 0.08 -0.01 -0.12 -0.00 0.03 0.00 0.07 -0.08 -0.04 -0.04 -0.03 -0.01 -0.02 -0.00 0.03 0.13 0.10 -0.08 -0.11 -0.30 0.16 -0.25 -0.04 -0.22 0.03 -0.25 0.10 0.16 -0.01 0.23 -0.31 0.29 -0.02 -0.24 0.24 -0.01 0.14 0.03 -0.12 -0.00 0.05 -0.01 -0.06 -0.05 -0.02 -0.02 -0.03 0.05 0.01 -0.02 0.01 -0.02 -0.03 0.02 0.05 0.06 -0.02 -0.01 0.01 0.08 -0.01 0.04 -0.01 -0.04 -0.01 -0.01 0.02 -0.10 -0.04 0.03 -0.01 0.01 0.02 -0.01 0.02 -0.01 -0.00 -0.02 0.00 0.07 -0.01 -0.08 0.00 -0.03 0.03 -0.07 0.03 -0.08 0.14 0.02 -0.14 0.19 0.04 0.14 -0.09 -0.03 0.02 -0.03 -0.01 0.15 -0.06 -0.04 -0.07 0.06 -0.02 0.03 -0.02 -0.01 -0.05 0.03 -0.01 -0.00 -0.03 -0.01 -0.01 0.01 -0.01 -0.01 0.04 -0.01 -0.15 -0.18 0.13 -0.27 0.03 -0.20 0.03 -0.18 0.06 0.08 -0.04 0.13 0.37 -0.31 -0.04 0.44 -0.26 -0.14 -0.08 0.07 -0.02 0.05 -0.04 -0.02 -0.01 -0.05 -0.01 -0.04 0.02 -0.01 -0.04 -0.00 -0.04 0.01 -0.02 0.03 0.10 0.09 -0.13 0.06 -0.01 0.21 -0.01 -0.03 0.02 0.03 0.04 0.03 -0.16 -0.14 0.01 0.03 -0.02 0.02 0.04 -0.05 0.01 0.00 0.01 -0.05 -0.14 0.09 -0.05 -0.10 0.15 -0.04 -0.15 -0.06 -0.01 0.10 0.04 0.09 0.33 -0.08 -0.02 -0.00 -0.01 0.14 -0.01 -0.02 -0.10 0.01 0.14 -0.03 0.01 -0.10 0.03 0.04 -0.06 -0.01 -0.13 0.08 -0.03 0.05 -0.02 -0.07 -0.00 0.01 -0.04 -0.20 0.05 -0.05 -0.14 0.23 -0.03 -0.07 0.15 0.01 -0.22 -0.16 0.01 -0.02 -0.06 0.11 -0.11 0.00 0.24 -0.11 0.30 -0.08 0.03 -0.25 0.01 0.08 -0.10 -0.02 0.11 -0.11 -0.05 -0.04 0.05 -0.05 -0.02 0.00 -0.02 0.01 0.00 0.01 0.09 -0.01 0.27 -0.18 -0.13 -0.11 0.20 0.07 0.00 -0.14 -0.02 -0.10 0.21 0.10 -0.28 0.01 -0.01 0.01 0.02 -0.03 0.01 -0.00 0.01 -0.02 -0.09 0.04 -0.07 -0.08 0.10 -0.04 -0.08 -0.04 -0.05 0.01 0.04 0.06 0.15 -0.04 -0.00 -0.00 -0.02 0.08 -0.06 -0.06 0.13 0.02 0.05 -0.01 0.01 -0.06 0.03 0.02 -0.03 -0.00 -0.09 0.06 0.00 -0.01 -0.01 0.18 -0.01 0.01 -0.02 -0.16 0.01 -0.07 -0.11 0.16 -0.02 -0.06 0.11 -0.01 -0.13 -0.37 0.05 -0.16 0.21 0.23 -0.03 -0.05 0.14 0.01 0.09 -0.04 0.06 -0.18 0.01 0.05 -0.06 -0.00 -0.03 0.11 0.17 -0.03 0.04 -0.02 0.01 0.02 0.01 0.03 0.03 -0.04 0.02 0.08 -0.10 -0.07 -0.00 0.09 0.17 0.08 0.03 -0.15 -0.05 -0.06 -0.04 0.00 0.03 0.00 0.00 0.01 0.03 -0.04 -0.02 0.01 0.00 -0.04 -0.00 0.12 0.16 -0.03 0.04 0.05 0.12 0.16 0.05 -0.12 -0.04 -0.06 -0.04 -0.19 -0.03 -0.06 -0.03 -0.09 0.02 -0.07 -0.06 -0.07 -0.13 0.06 0.05 -0.02 0.02 0.02 -0.04 -0.02 -0.08 0.06 0.09 0.07 -0.14 0.03 0.01 -0.00 -0.04 0.08 0.17 0.16 -0.02 -0.06 0.08 -0.10 0.06 -0.01 0.36 0.33 0.02 0.10 -0.01 -0.20 -0.00 0.01 -0.19 -0.07 -0.21 0.16 0.21 -0.05 -0.00 0.06 -0.09 -0.03 0.14 -0.28 0.07 -0.01 0.02 -0.05 0.01 -0.01 -0.01 -0.01 0.02 0.00 0.08 0.07 -0.06 -0.08 -0.07 0.10 0.13 0.02 0.04 -0.07 0.01 -0.03 -0.09 0.05 -0.03 0.00 -0.01 -0.00 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.04 -0.06 0.03 -0.01 -0.01 -0.09 0.08 -0.02 0.15 -0.11 -0.00 -0.13 0.14 0.04 0.05 -0.05 0.03 -0.05 -0.05 -0.06 -0.05 0.06 0.01 -0.13 0.07 0.04 -0.01 0.02 0.00 0.25 -0.21 -0.06 0.06 -0.07 0.02 0.00 -0.00 0.02 0.03 -0.02 -0.07 0.05 0.14 -0.09 0.15 -0.02 0.10 -0.17 0.04 -0.01 -0.08 0.11 0.03 -0.09 0.05 0.08 -0.21 0.21 0.02 -0.52 0.34 0.11 -0.03 0.05 -0.00 0.14 -0.15 0.05 0.01 -0.02 0.02 -0.01 -0.01 -0.01 -0.01 -0.03 0.02 -0.16 -0.09 -0.08 0.17 0.26 -0.11 0.19 0.13 0.01 -0.24 -0.23 -0.08 0.03 0.02 0.23 0.01 -0.01 -0.01 -0.02 0.03 0.03 -0.01 0.00 0.04 -0.04 -0.10 -0.14 0.00 -0.01 -0.08 -0.13 -0.06 -0.02 0.03 0.05 0.05 0.08 0.07 0.01 0.04 0.04 0.08 0.14 0.07 0.02 0.06 0.07 -0.05 0.01 -0.01 -0.01 -0.01 0.03 0.02 -0.02 0.03 -0.05 0.01 -0.19 0.12 -0.01 0.00 0.04 -0.08 -0.19 -0.12 -0.02 0.10 -0.10 0.07 -0.02 -0.01 -0.37 0.02 -0.06 -0.07 -0.07 0.02 0.04 -0.01 0.13 0.10 0.09 -0.12 0.00 -0.10 -0.02 -0.03 0.06 0.03 -0.00 -0.35 0.14 -0.00 -0.01 0.05 0.01 0.01 -0.01 0.03 0.05 -0.03 -0.06 -0.05 0.05 0.08 0.09 -0.07 -0.06 0.01 -0.03 0.01 -0.03 0.00 0.07 -0.09 0.02 -0.01 0.04 0.00 0.05 -0.08 0.01 -0.00 0.02 -0.06 -0.03 0.17 -0.02 -0.14 0.20 -0.02 0.08 -0.05 0.01 0.05 -0.06 -0.03 -0.03 -0.04 0.02 -0.02 -0.15 -0.00 0.06 0.03 0.05 -0.08 0.01 0.08 -0.12 -0.02 0.10 0.04 -0.08 -0.00 0.11 -0.16 0.05 -0.04 0.03 0.01 -0.00 0.01 -0.05 -0.08 0.24 -0.05 -0.18 0.09 0.07 -0.26 0.24 -0.09 0.09 -0.13 0.04 0.20 -0.05 0.10 -0.12 -0.08 0.02 -0.26 0.12 0.15 -0.35 0.20 0.15 0.10 -0.19 0.01 -0.10 0.06 -0.01 -0.03 0.05 -0.06 -0.00 -0.01 0.02 -0.04 -0.06 0.03 -0.01 -0.02 0.03 0.04 0.03 -0.02 0.01 0.00 -0.00 -0.01 -0.02 -0.01 0.02 -0.01 -0.03 -0.02 0.04 0.04 0.05 -0.04 -0.07 0.03 -0.02 -0.10 -0.17 0.00 0.24 -0.06 0.01 0.26 -0.07 -0.06 0.01 0.01 -0.03 0.02 0.03 0.00 -0.04 0.16 0.10 -0.03 0.00 0.02 0.02 -0.04 0.04 -0.09 0.04 0.16 -0.11 0.01 -0.05 -0.07 0.11 0.02 -0.10 -0.01 0.01 0.03 0.04 -0.02 -0.10 -0.28 0.16 0.18 -0.01 0.10 0.17 0.09 -0.08 0.27 0.21 0.10 -0.02 -0.22 -0.14 -0.23 0.10 0.19 -0.06 -0.15 0.14 -0.08 -0.13 0.25 -0.09 0.08 -0.10 -0.12 -0.03 0.03 0.02 0.01 -0.01 -0.10 -0.00 -0.00 -0.01 -0.01 -0.02 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.09 0.23 -0.15 0.03 -0.14 0.12 -0.07 0.15 -0.00 0.01 -0.05 0.03 0.03 -0.02 -0.15 0.00 0.00 0.01 -0.00 -0.01 0.03 -0.01 -0.02 0.01 0.07 0.06 0.02 -0.00 -0.01 -0.00 -0.04 -0.03 -0.04 0.02 0.05 -0.04 0.08 -0.17 0.13 0.02 0.02 -0.03 0.00 -0.00 -0.01 -0.02 0.02 0.06 0.07 -0.13 0.07 0.06 -0.03 -0.18 0.11 -0.10 -0.21 0.05 0.05 -0.00 -0.04 -0.02 -0.05 0.06 0.07 0.01 -0.05 -0.02 -0.03 -0.02 0.03 -0.04 0.23 -0.63 0.38 0.01 -0.01 -0.01 0.01 -0.03 0.08 0.01 -0.00 0.04 0.01 0.01 0.01 0.01 -0.01 -0.00 0.01 0.00 0.00 0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.02 0.01 -0.00 -0.01 0.02 0.01 -0.03 0.11 -0.07 -0.07 0.18 -0.11 -0.01 -0.02 0.02 0.01 -0.04 0.11 -0.04 -0.01 -0.03 0.01 -0.01 -0.09 0.02 0.10 -0.10 -0.14 -0.10 -0.10 -0.01 0.01 -0.00 0.13 0.13 0.04 -0.02 -0.07 0.06 0.04 -0.11 0.03 -0.02 0.01 0.04 -0.00 0.00 0.01 0.08 -0.18 0.05 -0.06 0.08 -0.02 0.03 -0.02 0.07 0.04 -0.06 0.12 -0.04 0.01 -0.03 -0.07 -0.02 -0.06 -0.12 -0.10 -0.14 0.19 0.10 0.02 0.10 -0.01 0.05 0.16 -0.38 0.12 -0.00 0.00 0.01 0.22 -0.56 0.22 -0.01 0.01 -0.05 -0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.01 0.00 0.02 -0.02 0.01 0.05 -0.12 0.06 -0.07 0.19 -0.09 -0.06 0.15 -0.07 0.03 0.05 -0.07 -0.03 0.05 -0.03 0.04 0.02 0.02 0.02 0.01 0.10 -0.05 -0.11 0.14 0.14 0.13 0.14 0.01 -0.01 0.00 -0.15 -0.17 -0.03 0.03 0.06 -0.07 0.02 -0.04 0.01 -0.01 -0.01 -0.03 0.00 -0.00 -0.01 0.07 -0.18 0.08 0.03 -0.01 -0.05 -0.06 0.04 0.01 -0.12 0.14 0.02 -0.03 -0.06 0.04 0.12 0.05 0.13 0.12 0.09 0.20 -0.17 -0.17 -0.02 -0.07 -0.05 -0.07 0.05 -0.10 0.03 0.00 -0.01 -0.01 0.22 -0.57 0.25 0.00 0.00 -0.02 0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.03 -0.00 0.01 -0.05 0.11 -0.00 0.04 -0.06 -0.01 0.02 -0.02 -0.04 0.03 0.01 -0.07 -0.03 0.03 0.17 -0.01 0.00 -0.03 0.25 -0.15 -0.02 -0.18 0.12 0.11 -0.07 0.10 0.07 -0.01 0.01 -0.00 0.03 -0.11 0.00 0.09 -0.09 -0.03 -0.01 -0.03 -0.02 -0.14 0.06 0.03 -0.01 0.01 0.01 0.01 0.02 -0.06 -0.09 0.22 -0.15 -0.02 0.07 0.13 -0.00 0.01 0.16 -0.17 -0.12 -0.00 0.07 0.08 0.14 -0.31 0.25 0.16 0.35 -0.36 -0.08 0.13 -0.17 -0.04 0.06 -0.13 -0.02 -0.01 0.01 0.01 -0.03 0.07 -0.09 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.11 -0.10 -0.07 0.16 0.08 0.02 0.12 -0.05 0.00 -0.02 -0.08 -0.04 -0.22 -0.11 -0.19 0.01 -0.02 -0.02 -0.02 0.01 0.01 -0.01 0.01 0.03 0.06 0.06 0.06 0.08 -0.06 -0.05 0.00 0.02 -0.01 0.00 0.02 0.00 -0.00 -0.03 0.03 0.01 0.01 -0.02 -0.20 0.12 0.01 -0.03 -0.04 0.03 -0.00 0.01 -0.03 0.00 0.01 0.01 -0.01 -0.03 0.02 -0.18 0.24 0.31 -0.01 0.00 0.03 0.15 0.02 0.09 0.10 -0.18 -0.03 0.02 -0.05 -0.10 0.15 -0.08 0.04 0.06 0.01 0.02 0.00 -0.01 0.00 -0.03 -0.03 0.03 0.01 0.03 -0.03 -0.03 0.02 0.04 -0.28 0.52 0.27 0.01 -0.00 0.03 -0.00 0.01 -0.04 0.02 0.03 -0.02 0.01 -0.00 -0.03 -0.02 -0.02 0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.02 0.06 0.04 -0.05 0.11 -0.00 0.02 -0.05 -0.02 0.01 -0.02 -0.03 0.08 -0.01 -0.11 0.08 -0.08 0.22 -0.02 -0.03 -0.06 -0.08 0.18 0.02 0.10 -0.07 0.13 0.01 0.01 -0.02 -0.00 0.01 0.00 -0.03 -0.02 0.10 -0.10 0.03 -0.08 -0.03 -0.02 -0.01 -0.01 -0.14 0.05 -0.00 -0.00 -0.00 0.02 0.00 -0.06 -0.15 0.09 -0.18 0.08 -0.23 0.27 -0.07 -0.07 0.07 -0.30 -0.14 -0.04 0.03 0.09 0.15 0.34 -0.38 0.05 -0.15 0.14 0.05 0.18 -0.11 -0.12 0.05 -0.18 0.03 0.01 -0.01 0.00 0.01 0.04 -0.07 -0.00 0.01 -0.04 0.02 0.03 -0.03 -0.05 0.02 0.23 0.09 0.08 -0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.07 -0.08 -0.11 0.02 -0.04 -0.02 -0.01 0.02 0.02 -0.00 0.01 0.02 -0.06 0.02 0.13 0.04 -0.07 -0.07 -0.11 0.05 0.01 0.08 0.06 -0.01 0.04 0.03 0.18 0.01 -0.01 -0.11 -0.02 -0.01 -0.10 0.04 0.01 0.16 -0.01 -0.03 -0.22 0.02 0.01 0.01 -0.12 -0.13 0.11 0.10 -0.12 -0.13 -0.01 0.00 0.03 0.04 -0.05 0.17 0.08 -0.02 -0.15 0.17 -0.13 -0.02 0.18 0.09 0.01 -0.18 -0.06 -0.18 -0.27 0.10 0.07 0.11 0.07 0.01 -0.12 0.31 -0.17 -0.03 0.07 0.01 0.19 -0.32 -0.10 -0.00 0.00 0.04 0.00 -0.00 0.03 -0.01 -0.02 0.01 -0.03 0.01 0.18 0.09 0.07 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 -0.11 -0.06 -0.10 -0.01 0.03 -0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.07 0.03 -0.06 0.04 -0.02 0.06 -0.01 0.09 -0.03 -0.02 -0.05 -0.00 -0.03 -0.03 -0.11 -0.04 0.03 0.07 -0.05 0.01 -0.10 -0.04 -0.03 -0.10 -0.04 0.06 0.15 -0.01 0.00 -0.00 0.10 0.06 -0.07 0.06 -0.07 -0.08 0.00 0.00 -0.01 0.07 0.11 -0.09 0.04 -0.08 0.08 -0.04 0.01 0.00 -0.06 -0.12 0.03 0.12 0.15 0.16 0.41 -0.27 -0.08 -0.10 -0.06 0.01 0.37 -0.43 0.05 0.01 -0.06 0.02 0.14 -0.22 -0.05 0.01 0.01 -0.02 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.03 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.03 -0.01 0.01 0.01 -0.02 0.00 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.04 -0.03 0.05 -0.07 0.02 -0.05 -0.00 0.00 0.03 0.09 -0.05 -0.01 -0.00 0.02 0.04 -0.07 0.06 -0.01 0.01 -0.01 0.02 0.03 0.01 0.03 -0.09 0.07 -0.04 0.02 -0.01 0.00 0.02 -0.06 0.01 -0.01 0.02 0.02 -0.00 -0.00 0.01 0.04 -0.04 0.07 -0.05 0.19 -0.14 0.09 -0.01 0.07 0.11 0.08 0.01 -0.05 -0.06 -0.09 0.40 -0.35 -0.07 0.02 0.04 0.00 0.58 -0.41 -0.16 -0.02 0.09 -0.05 -0.03 0.05 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 -0.00 0.00 -0.01 0.00 0.00 -0.02 0.04 -0.02 -0.00 0.00 -0.00 -0.02 0.04 -0.02 0.01 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.06 -0.16 0.07 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.01 -0.04 0.03 -0.01 -0.01 -0.03 -0.02 -0.02 -0.00 0.01 0.01 0.02 -0.01 0.00 0.00 -0.04 0.02 0.01 -0.03 0.02 0.01 -0.34 0.83 -0.36 0.00 -0.01 -0.00 -0.05 0.12 -0.06 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.03 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.13 0.11 0.03 -0.01 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 0.04 0.01 0.75 -0.61 -0.15 0.04 -0.03 -0.01 -0.02 0.04 -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 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.01 -0.01 0.03 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.16 0.07 0.00 -0.01 -0.00 -0.01 0.03 -0.02 0.02 -0.01 0.03 0.00 -0.00 0.01 0.02 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 0.06 -0.13 0.06 -0.00 0.00 0.00 -0.34 0.83 -0.36 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 0.07 0.02 0.04 -0.02 0.00 -0.06 -0.03 -0.04 -0.02 0.01 0.03 0.03 0.06 0.08 0.14 0.13 -0.03 -0.09 -0.14 -0.03 0.06 -0.04 -0.01 -0.02 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.04 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 0.01 -0.01 0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.01 -0.03 0.00 -0.03 -0.00 -0.01 0.08 0.06 0.05 -0.46 0.31 -0.33 0.20 -0.46 -0.01 0.05 -0.08 -0.24 -0.17 -0.20 -0.01 0.01 -0.00 -0.01 -0.02 0.00 0.17 -0.13 -0.03 -0.01 -0.02 0.06 0.02 -0.06 -0.02 0.05 0.09 -0.09 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 0.02 -0.00 0.01 -0.14 -0.08 -0.05 -0.15 0.01 0.16 0.36 0.03 -0.25 -0.01 0.06 0.02 0.02 -0.02 0.00 -0.04 -0.01 -0.02 0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.02 -0.12 -0.13 -0.18 0.01 0.00 -0.00 0.00 -0.00 0.00 0.11 0.17 0.30 -0.05 0.10 -0.01 0.09 -0.19 -0.03 -0.09 0.03 -0.03 -0.06 0.01 -0.03 -0.05 -0.02 -0.03 -0.04 0.03 0.01 -0.02 -0.01 -0.00 0.07 -0.07 0.00 -0.42 -0.09 0.19 -0.00 0.01 -0.00 -0.12 0.16 0.41 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.07 -0.00 0.03 -0.02 -0.09 0.02 -0.06 0.00 0.02 -0.00 0.19 -0.24 -0.01 0.04 0.01 -0.02 -0.05 -0.03 -0.03 -0.03 0.01 0.04 -0.03 0.09 -0.02 0.16 -0.05 0.04 -0.30 0.32 -0.00 0.02 0.01 -0.02 -0.01 0.00 -0.00 0.02 -0.01 0.01 0.06 -0.20 0.15 -0.02 -0.02 -0.01 -0.02 0.01 0.04 0.02 0.01 0.03 0.00 0.00 -0.01 0.06 0.02 0.09 -0.01 -0.01 -0.01 0.02 0.23 -0.05 0.14 -0.29 0.16 -0.01 -0.07 -0.19 -0.24 0.30 0.00 -0.21 0.17 -0.11 -0.09 0.08 0.03 -0.04 -0.01 -0.00 0.10 -0.12 0.02 0.01 0.04 0.02 -0.07 0.21 0.04 0.08 0.00 -0.06 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.02 -0.02 -0.01 0.02 0.03 0.02 0.00 0.00 0.01 -0.00 -0.02 0.08 -0.10 -0.02 -0.02 0.10 0.01 -0.06 0.03 0.04 -0.00 -0.01 0.00 0.01 -0.01 -0.00 -0.08 0.07 0.02 -0.02 -0.03 -0.01 -0.00 0.02 0.01 0.07 -0.06 -0.03 -0.04 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 0.00 -0.01 0.25 -0.17 0.04 -0.07 0.00 0.12 -0.16 0.16 -0.04 0.07 0.17 0.00 -0.14 -0.08 -0.17 0.47 -0.38 -0.07 0.06 -0.03 -0.01 -0.42 0.35 0.06 -0.04 -0.03 -0.00 -0.00 0.02 0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 0.02 0.02 -0.03 -0.04 -0.05 -0.02 -0.01 -0.00 0.01 0.03 -0.10 0.13 0.04 0.04 -0.09 -0.02 0.02 -0.02 -0.05 0.05 -0.01 -0.02 0.00 -0.00 0.00 -0.09 0.06 0.01 0.06 0.05 0.00 -0.03 -0.01 -0.01 0.07 -0.05 0.01 0.06 0.03 0.00 0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.02 0.00 0.03 -0.28 0.27 -0.03 0.09 -0.06 -0.11 0.17 -0.17 -0.01 -0.09 -0.17 -0.01 0.08 0.09 0.15 0.47 -0.41 -0.06 0.03 -0.07 -0.01 -0.33 0.28 0.08 0.05 0.03 0.01 -0.01 -0.02 -0.00 0.05 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.06 -0.02 0.11 -0.14 -0.20 0.06 -0.01 -0.01 -0.03 -0.01 -0.10 -0.01 0.03 -0.16 0.03 -0.02 0.01 0.02 0.05 0.02 0.01 -0.01 -0.01 -0.01 0.05 -0.03 -0.02 0.01 0.01 0.01 -0.11 0.12 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 0.46 0.44 -0.42 -0.00 -0.01 -0.00 -0.01 0.01 0.01 -0.04 -0.01 0.01 -0.00 0.00 -0.00 -0.06 0.16 0.15 0.01 -0.00 -0.02 0.20 -0.05 0.02 0.01 -0.02 0.01 -0.05 0.05 0.02 0.00 0.10 0.03 -0.16 0.07 -0.10 -0.16 0.14 0.02 -0.02 0.01 -0.01 0.08 -0.07 -0.01 -0.05 -0.01 0.01 -0.08 -0.08 0.17 -0.05 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.03 -0.01 -0.07 -0.03 -0.00 0.27 0.14 0.08 -0.06 -0.03 -0.01 0.02 0.13 -0.01 0.01 -0.09 -0.04 -0.09 -0.10 0.03 0.06 0.08 -0.06 0.03 0.01 0.08 -0.03 -0.02 -0.02 -0.01 -0.00 0.04 -0.07 -0.07 -0.07 0.02 -0.01 0.13 -0.14 -0.04 0.03 0.02 0.03 -0.03 -0.00 -0.01 -0.03 0.02 -0.02 -0.07 0.17 0.27 -0.03 0.20 -0.12 -0.30 0.09 -0.06 0.13 0.13 0.20 -0.05 -0.20 -0.27 -0.29 0.02 -0.03 -0.06 -0.05 -0.04 -0.13 -0.01 -0.00 0.13 -0.22 -0.04 0.12 -0.00 -0.01 -0.03 -0.31 -0.09 0.09 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.01 -0.02 0.02 -0.02 -0.03 0.02 0.15 0.08 0.04 -0.03 -0.02 -0.02 -0.03 -0.01 0.09 0.07 0.05 -0.05 0.04 0.06 -0.11 -0.02 -0.08 0.06 -0.03 -0.01 -0.09 0.00 0.02 0.01 0.01 -0.01 0.03 0.05 0.04 0.06 -0.01 0.01 -0.11 -0.14 -0.04 0.02 -0.00 -0.01 0.02 0.02 0.00 0.00 0.03 -0.01 -0.05 -0.27 -0.18 0.09 0.06 -0.18 0.04 -0.07 0.04 -0.23 -0.28 -0.35 -0.01 0.16 0.34 0.36 0.03 -0.06 0.06 0.02 -0.03 0.18 0.00 0.04 -0.12 -0.24 -0.05 0.14 0.01 0.01 -0.00 -0.19 -0.06 0.05 -0.00 -0.00 -0.02 -0.01 -0.01 0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.05 0.00 -0.04 -0.05 -0.06 0.03 -0.03 0.00 0.01 0.01 0.00 0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.00 0.02 -0.07 0.08 -0.02 0.06 -0.01 0.03 0.03 -0.07 0.04 0.04 0.04 0.06 0.01 0.24 -0.12 -0.11 -0.16 -0.01 -0.00 0.02 -0.06 -0.05 -0.11 0.05 0.04 0.08 -0.01 -0.00 -0.00 0.07 0.10 -0.05 0.18 0.08 0.02 0.00 0.00 -0.00 -0.16 -0.37 0.13 -0.06 0.03 0.06 -0.03 0.04 -0.05 -0.19 -0.21 -0.01 0.04 0.22 0.20 -0.10 -0.03 -0.29 -0.00 0.07 -0.30 0.26 0.29 0.08 0.01 -0.01 -0.01 0.18 0.09 0.02 0.03 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.03 -0.00 -0.12 -0.00 -0.10 -0.14 -0.15 0.07 -0.03 0.06 -0.01 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 -0.05 -0.00 -0.04 0.00 0.01 -0.08 0.05 -0.02 -0.01 -0.03 -0.03 -0.01 -0.14 0.07 0.07 0.10 -0.06 0.02 0.01 0.03 0.03 0.06 -0.03 -0.03 -0.04 0.02 0.01 -0.00 -0.04 -0.06 0.03 0.43 0.23 0.04 -0.01 0.00 0.00 0.11 0.25 -0.09 0.03 0.00 -0.06 0.02 -0.02 0.07 0.16 0.14 -0.01 -0.04 -0.20 -0.16 0.06 0.02 0.17 -0.00 -0.04 0.18 -0.17 -0.19 -0.04 0.02 0.01 -0.01 0.47 0.23 0.05 -0.02 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.04 0.02 0.05 0.01 -0.14 0.02 -0.17 0.10 0.13 -0.09 -0.05 0.10 0.02 0.02 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.01 -0.10 0.00 -0.05 0.05 -0.00 -0.01 0.08 -0.06 0.05 -0.00 -0.02 -0.01 0.01 0.00 0.04 -0.00 0.01 0.00 0.02 -0.16 -0.20 0.01 0.01 -0.01 0.00 -0.00 0.02 -0.05 -0.02 0.01 -0.01 -0.01 -0.01 0.06 -0.19 0.46 0.01 -0.00 -0.01 -0.19 0.07 -0.09 -0.03 -0.03 0.11 0.03 -0.08 -0.18 0.12 0.06 0.02 0.07 -0.12 -0.03 0.04 0.02 -0.06 0.04 0.07 -0.10 -0.01 -0.02 0.02 -0.11 -0.01 0.09 0.14 -0.29 0.51 -0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.03 0.01 -0.03 0.02 0.03 -0.02 -0.02 0.01 0.01 -0.06 -0.03 -0.03 0.01 0.00 0.01 0.00 0.01 0.02 0.17 0.03 0.11 -0.10 -0.00 0.00 -0.09 -0.05 -0.11 0.03 0.06 0.02 -0.02 -0.01 -0.07 -0.01 -0.03 -0.00 0.02 -0.00 0.03 -0.02 -0.03 0.03 -0.01 -0.00 -0.05 0.11 0.04 -0.02 0.04 0.06 -0.01 0.02 -0.06 0.07 -0.02 0.00 0.02 0.16 -0.06 0.13 0.14 -0.05 -0.31 -0.11 0.21 0.38 -0.27 -0.15 -0.09 -0.19 0.10 -0.00 -0.11 -0.11 0.20 -0.11 -0.22 0.35 -0.01 -0.01 -0.06 0.23 0.02 -0.17 0.03 -0.11 0.08 -0.03 0.01 0.02 0.00 0.00 -0.01 -0.02 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.00 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.05 0.02 -0.07 0.03 -0.02 0.01 0.02 0.00 0.06 -0.00 -0.02 0.01 -0.01 -0.04 0.12 -0.07 -0.09 -0.01 -0.01 -0.00 -0.02 0.05 0.03 0.11 -0.04 -0.02 -0.13 -0.03 -0.01 0.01 0.16 0.23 -0.13 -0.01 0.02 -0.02 0.01 0.00 -0.00 -0.01 0.08 -0.08 -0.03 0.02 0.08 0.04 -0.07 -0.09 0.13 0.14 0.03 0.05 -0.15 -0.11 -0.15 -0.21 0.20 -0.07 -0.22 0.57 -0.30 -0.33 -0.16 -0.06 -0.00 0.05 -0.01 0.03 -0.02 0.02 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 0.04 0.01 0.01 0.01 -0.14 -0.04 0.03 -0.01 0.01 0.00 0.01 -0.02 -0.03 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 -0.07 -0.08 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.16 0.10 0.08 0.03 -0.02 0.02 0.01 -0.01 -0.04 0.03 -0.04 -0.04 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.29 -0.14 -0.59 0.00 -0.01 0.00 0.63 0.20 -0.12 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.02 -0.01 -0.03 0.01 -0.02 0.01 0.02 -0.01 -0.10 -0.01 -0.07 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 0.01 0.00 0.00 -0.00 0.02 -0.00 -0.02 -0.05 -0.05 -0.04 -0.01 -0.03 0.08 0.04 0.05 -0.02 0.11 0.10 0.20 0.05 0.05 0.04 -0.02 -0.04 0.02 -0.01 -0.00 0.00 -0.00 0.01 -0.03 0.04 -0.09 0.01 -0.00 -0.00 -0.01 0.19 0.04 0.03 -0.02 0.03 0.02 -0.02 0.02 0.01 0.07 -0.05 0.00 -0.21 0.20 0.04 0.16 0.26 -0.39 0.11 0.17 -0.15 -0.41 -0.50 0.01 -0.01 -0.00 0.00 -0.00 -0.16 0.00 -0.02 -0.01 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.00 -0.02 0.01 -0.01 0.01 0.01 -0.01 -0.06 -0.00 -0.05 0.08 0.06 0.07 -0.04 -0.02 -0.02 0.02 -0.01 -0.04 -0.02 -0.00 -0.00 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.08 0.10 -0.01 0.01 0.04 -0.09 -0.01 -0.03 0.02 0.07 0.06 0.12 -0.05 -0.06 -0.02 0.01 0.01 0.01 -0.08 -0.02 0.03 -0.00 -0.01 0.02 0.03 -0.05 0.01 0.01 -0.01 -0.03 0.15 -0.16 0.07 -0.23 0.30 0.18 0.24 -0.26 -0.18 0.08 -0.00 0.01 -0.10 0.02 -0.05 -0.12 -0.19 0.33 -0.15 -0.24 0.27 0.20 0.23 0.01 -0.20 -0.01 0.17 0.00 -0.10 0.01 0.05 -0.01 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.01 -0.01 0.01 0.01 -0.01 -0.05 -0.00 -0.06 -0.05 -0.02 -0.04 0.03 0.01 0.00 -0.01 0.01 0.02 -0.02 0.02 -0.09 0.03 -0.00 0.02 0.02 0.01 0.05 -0.07 -0.11 0.07 0.00 -0.00 0.02 -0.05 -0.07 0.06 0.06 0.06 0.10 0.02 0.03 -0.01 0.04 0.06 -0.06 0.04 0.01 -0.01 -0.00 0.00 -0.01 0.02 -0.04 0.00 -0.00 0.00 0.01 0.02 0.16 -0.12 0.10 -0.14 -0.03 -0.19 0.18 0.09 0.09 0.15 0.02 0.00 -0.08 -0.09 -0.11 -0.18 0.25 0.07 0.13 -0.18 0.45 0.56 -0.05 0.09 0.00 -0.09 -0.00 -0.10 -0.00 -0.07 -0.01 0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.03 -0.05 -0.14 -0.00 0.04 0.09 -0.10 -0.06 -0.05 0.02 -0.03 0.01 -0.04 0.03 0.06 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 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.06 0.03 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 0.01 0.00 -0.05 0.11 -0.04 -0.03 0.05 0.05 -0.03 0.02 0.04 0.01 -0.01 0.01 -0.05 0.03 -0.01 -0.01 -0.00 0.02 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.38 0.10 0.60 -0.00 -0.01 -0.00 0.57 0.12 -0.24 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.05 0.00 0.05 0.07 0.07 0.10 -0.05 -0.01 0.01 0.02 -0.01 -0.05 0.10 0.11 0.03 -0.04 -0.05 -0.05 -0.06 -0.03 -0.09 -0.10 -0.10 0.03 -0.03 -0.05 0.05 -0.01 -0.03 0.04 -0.06 -0.00 -0.05 0.04 0.04 0.01 0.02 0.03 -0.04 -0.05 -0.01 0.03 0.01 0.01 -0.01 -0.00 0.01 0.01 0.00 -0.02 -0.04 0.52 0.32 0.05 -0.10 0.22 -0.07 0.21 -0.18 0.01 -0.04 -0.18 -0.05 -0.01 0.01 0.02 -0.03 -0.03 0.06 0.14 0.25 -0.32 0.11 0.15 -0.04 -0.15 0.01 0.15 0.06 -0.05 0.03 0.19 0.02 -0.14 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.02 -0.00 -0.01 -0.00 -0.01 0.01 0.01 -0.01 0.04 -0.01 -0.03 -0.00 0.02 0.02 -0.01 0.00 0.03 0.01 -0.01 -0.02 -0.00 0.08 -0.03 0.01 -0.04 0.01 -0.04 -0.01 0.04 0.03 -0.01 0.10 -0.03 -0.03 -0.02 -0.00 0.02 -0.05 -0.06 0.09 0.03 0.01 0.02 -0.03 -0.03 -0.03 -0.02 0.01 0.01 0.01 0.01 0.00 0.04 0.01 -0.02 0.01 -0.00 -0.01 -0.03 -0.05 -0.43 0.12 0.02 -0.00 -0.02 -0.07 0.07 0.11 -0.28 0.28 -0.06 0.48 -0.35 0.03 0.07 0.10 -0.24 -0.01 -0.03 0.04 -0.02 -0.02 -0.02 -0.04 0.02 0.07 0.12 -0.29 0.07 0.13 0.01 -0.09 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 0.03 -0.00 0.02 0.00 0.01 0.00 0.02 -0.02 -0.01 0.02 -0.08 0.05 -0.03 -0.02 0.03 0.05 -0.03 0.01 0.06 0.03 0.00 -0.03 -0.03 0.08 -0.04 0.03 -0.05 -0.01 0.01 -0.04 0.00 0.02 -0.03 0.06 -0.01 -0.01 -0.01 -0.01 0.00 -0.02 0.17 -0.17 -0.03 0.01 0.01 -0.02 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.00 0.02 -0.01 0.02 -0.01 -0.02 -0.03 -0.07 0.11 -0.36 0.11 0.06 -0.04 -0.07 -0.15 0.16 0.17 -0.04 0.06 -0.03 -0.09 0.01 -0.02 0.04 0.06 -0.13 -0.01 -0.02 0.04 0.03 0.04 -0.01 -0.02 0.02 0.04 -0.30 0.63 -0.16 0.24 0.01 -0.19 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.04 -0.02 0.05 -0.06 0.01 0.04 -0.03 0.04 0.11 0.07 0.03 0.00 -0.10 -0.01 -0.03 0.04 -0.02 -0.01 0.02 0.03 -0.02 -0.00 -0.01 -0.06 0.05 0.06 0.01 -0.00 -0.01 0.03 -0.09 0.06 0.00 -0.02 -0.03 0.03 0.02 0.02 0.02 0.02 0.00 -0.01 -0.03 -0.02 -0.05 -0.00 0.00 0.00 -0.04 -0.06 -0.11 0.19 -0.21 0.07 0.14 -0.19 -0.09 -0.20 0.20 0.11 0.40 -0.27 0.09 -0.20 0.21 0.04 0.02 0.01 -0.02 -0.05 -0.10 0.16 0.01 0.00 0.02 0.08 -0.00 -0.09 0.14 -0.25 0.07 0.34 0.01 -0.30 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.00 0.04 0.01 0.00 -0.06 0.02 -0.03 -0.08 -0.07 -0.04 -0.02 -0.07 0.08 -0.05 0.04 -0.04 0.05 -0.01 -0.01 -0.04 0.02 -0.01 0.03 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.03 -0.00 -0.02 0.00 0.01 -0.01 -0.01 -0.01 -0.00 0.02 0.02 0.02 0.00 0.00 0.01 -0.00 0.00 0.00 0.05 0.06 0.08 0.46 -0.40 0.19 -0.08 0.14 0.15 -0.18 0.15 0.14 0.34 -0.26 0.05 -0.17 0.15 0.03 0.03 0.02 -0.07 -0.01 -0.03 0.04 0.02 0.03 -0.00 -0.06 0.04 0.13 0.04 -0.02 0.02 -0.28 -0.01 0.25 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.01 0.00 -0.00 0.01 0.03 0.02 0.01 0.01 -0.04 -0.01 -0.01 0.01 -0.00 0.00 0.02 0.01 0.01 0.05 0.06 -0.02 -0.10 -0.12 -0.02 0.02 0.04 -0.06 -0.01 0.01 0.01 0.01 0.03 -0.05 -0.04 -0.04 -0.00 0.01 -0.00 -0.01 0.07 0.06 0.12 0.00 -0.00 -0.00 -0.01 -0.02 -0.02 -0.02 -0.13 0.03 0.03 -0.05 -0.00 -0.05 0.04 0.01 0.13 -0.10 0.05 -0.13 0.06 -0.06 -0.17 -0.32 0.57 0.14 0.29 -0.49 -0.11 -0.14 -0.00 0.03 -0.01 -0.04 0.02 -0.04 0.01 0.07 -0.00 -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 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 0.02 0.02 0.02 0.03 0.04 -0.01 -0.05 -0.01 0.01 -0.00 -0.00 -0.01 0.01 0.03 0.02 0.18 -0.03 -0.04 -0.01 0.01 0.02 -0.07 -0.02 0.01 -0.00 0.02 0.05 -0.10 -0.07 -0.08 -0.02 -0.02 -0.02 -0.02 0.02 0.01 0.06 -0.00 0.00 -0.00 -0.02 -0.02 -0.01 -0.11 0.40 -0.20 -0.01 0.04 -0.02 0.09 -0.10 -0.10 0.35 -0.12 0.06 -0.37 0.19 -0.04 0.08 0.18 -0.34 -0.09 -0.18 0.29 0.15 0.20 -0.01 0.01 -0.02 -0.07 0.04 -0.05 0.02 0.05 -0.00 -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 0.01 -0.00 -0.02 -0.07 -0.14 0.04 0.04 0.05 0.05 0.09 0.15 -0.01 0.04 0.01 0.01 0.03 0.08 -0.02 -0.01 -0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.02 -0.06 -0.12 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.08 -0.04 -0.01 0.48 -0.11 0.15 -0.28 0.34 0.37 0.16 -0.26 -0.25 -0.09 -0.03 -0.04 0.22 -0.09 0.05 0.00 0.01 -0.02 0.01 0.02 -0.02 -0.01 -0.01 -0.00 0.02 -0.08 -0.20 -0.03 0.08 -0.02 0.10 -0.00 -0.09 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.00 0.02 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.08 -0.05 -0.02 -0.00 -0.00 0.00 -0.03 -0.01 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.02 0.02 -0.00 -0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.86 0.45 0.22 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 -0.00 -0.08 -0.06 -0.01 -0.06 0.01 0.08 -0.02 -0.04 -0.09 -0.05 -0.03 -0.01 -0.02 0.08 0.04 -0.02 0.01 -0.03 0.00 0.01 0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.02 0.00 0.01 0.01 0.02 -0.02 -0.02 -0.03 0.01 0.05 0.08 0.13 0.00 0.00 0.00 0.00 -0.02 0.00 0.11 0.01 -0.08 0.45 0.09 0.05 0.12 -0.23 -0.03 0.31 -0.34 -0.32 0.03 -0.06 -0.01 0.30 -0.10 0.09 -0.00 0.01 0.01 -0.02 -0.05 0.09 0.05 0.07 0.01 0.31 0.04 -0.18 0.01 0.12 -0.01 -0.21 -0.06 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 0.01 -0.01 0.00 -0.05 -0.04 -0.05 -0.05 0.02 0.08 -0.00 -0.02 -0.03 0.06 0.05 0.00 0.05 -0.05 -0.02 0.02 -0.02 0.02 -0.00 -0.02 0.03 0.02 0.03 -0.04 -0.03 -0.04 0.01 -0.01 -0.01 -0.01 -0.03 -0.04 0.03 0.03 0.05 -0.03 0.00 0.04 0.08 0.01 0.01 0.03 -0.01 0.02 -0.00 0.08 -0.00 -0.08 -0.34 -0.04 -0.05 -0.30 0.55 0.23 -0.16 0.03 -0.13 -0.07 0.08 -0.01 -0.31 0.11 -0.09 0.00 0.02 -0.09 0.03 0.08 -0.17 -0.12 -0.13 -0.04 0.21 0.00 -0.19 0.03 -0.12 0.03 -0.17 -0.06 0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.01 -0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 0.05 0.06 -0.07 -0.07 0.06 0.06 -0.02 -0.01 0.02 -0.00 -0.02 0.05 0.02 0.04 -0.06 -0.04 -0.06 0.02 -0.00 0.00 0.00 -0.03 -0.05 0.04 0.04 0.06 -0.05 -0.01 -0.01 -0.01 0.02 0.01 0.04 0.00 -0.00 -0.00 -0.02 0.00 0.02 -0.19 -0.38 0.01 0.23 -0.35 -0.20 0.38 -0.35 -0.16 0.27 -0.02 0.04 -0.17 0.07 -0.02 0.00 0.03 -0.14 0.04 0.11 -0.25 -0.15 -0.17 -0.06 -0.02 -0.01 0.01 -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 -0.00 -0.01 -0.00 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 -0.00 0.01 0.02 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.04 -0.08 0.01 0.03 -0.02 -0.04 -0.04 0.02 -0.03 0.01 0.01 0.09 0.06 0.09 -0.05 -0.04 -0.05 -0.03 -0.00 0.04 0.00 -0.06 -0.08 -0.01 0.04 0.05 -0.05 0.00 -0.00 -0.01 0.04 0.02 0.12 0.03 -0.06 0.01 -0.01 0.00 0.01 0.22 0.45 -0.09 -0.04 0.03 0.04 -0.19 0.21 0.13 0.22 -0.14 0.04 0.38 -0.17 0.09 -0.04 -0.01 -0.10 -0.03 0.01 -0.19 -0.26 -0.30 -0.07 -0.03 0.00 0.03 -0.12 0.27 -0.08 0.03 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.03 -0.01 0.02 0.01 -0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.02 0.00 -0.00 -0.01 0.00 -0.05 0.01 0.01 -0.01 -0.00 -0.04 -0.03 -0.04 0.02 0.02 0.02 0.01 -0.08 0.12 -0.03 0.02 0.03 0.02 -0.01 -0.02 0.02 -0.01 0.00 0.01 -0.02 -0.01 -0.06 0.08 -0.17 0.02 0.01 -0.00 -0.01 -0.36 -0.20 -0.01 -0.06 0.11 0.03 -0.01 -0.01 -0.01 0.30 -0.10 0.06 0.08 -0.06 0.02 0.01 0.01 0.04 0.02 0.02 0.05 0.10 0.11 0.03 0.03 -0.01 -0.04 -0.32 0.66 -0.20 -0.03 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.03 0.04 -0.00 0.02 0.00 -0.02 -0.01 0.00 0.02 0.00 0.00 0.01 0.07 -0.01 0.02 -0.00 -0.01 -0.01 -0.13 0.01 -0.03 -0.00 0.01 -0.02 -0.02 -0.02 0.00 0.01 0.01 0.01 0.08 -0.07 0.04 0.01 0.01 0.02 -0.00 -0.01 0.01 -0.02 -0.00 0.01 -0.01 -0.00 -0.04 -0.04 0.07 -0.01 0.02 -0.00 -0.01 -0.30 -0.07 -0.04 -0.07 0.06 0.05 -0.03 0.06 0.08 0.63 -0.23 0.09 0.44 -0.21 0.15 0.00 0.01 0.02 0.02 0.03 -0.01 0.05 0.06 0.02 0.01 -0.01 -0.04 0.14 -0.27 0.09 -0.04 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.18 0.02 -0.10 -0.06 -0.01 0.04 0.02 0.02 0.03 -0.02 -0.01 0.00 -0.05 -0.02 0.10 0.01 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 0.00 0.00 -0.13 -0.03 0.05 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.04 -0.00 -0.04 0.08 0.02 0.02 0.40 0.17 -0.60 -0.46 0.10 -0.21 -0.08 -0.01 -0.00 0.02 -0.02 -0.02 -0.02 -0.03 0.05 -0.02 -0.03 0.04 -0.03 -0.03 0.00 0.03 -0.07 -0.18 -0.00 0.01 -0.00 -0.15 -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 -0.01 0.00 0.09 0.01 -0.08 -0.05 0.00 0.06 -0.00 0.02 0.03 -0.02 0.00 -0.00 -0.03 0.02 -0.05 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.07 -0.02 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.07 0.00 -0.06 0.03 0.03 -0.00 -0.19 -0.46 0.36 0.31 0.15 0.63 -0.07 0.05 -0.02 -0.07 0.05 -0.00 0.01 0.01 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 -0.05 -0.10 -0.01 0.01 -0.01 -0.18 -0.05 0.05 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.05 0.01 0.01 -0.01 0.01 0.00 -0.02 -0.01 0.09 0.12 -0.01 -0.06 -0.05 -0.08 -0.01 -0.04 0.11 -0.01 0.00 -0.01 -0.02 -0.07 0.16 -0.07 -0.08 -0.04 -0.01 0.00 0.01 0.05 0.08 -0.08 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.13 0.11 0.00 0.05 0.03 -0.07 -0.12 0.06 -0.03 0.01 0.21 -0.07 0.02 0.12 0.20 0.16 0.29 -0.44 0.14 0.27 -0.39 0.26 0.33 -0.04 0.01 -0.00 -0.01 -0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 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 0.01 -0.00 -0.00 -0.00 -0.03 -0.07 -0.03 -0.02 -0.02 -0.02 0.01 0.01 0.02 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.02 -0.01 -0.02 0.01 -0.01 0.25 0.64 -0.21 0.03 0.36 0.56 -0.04 -0.07 0.12 -0.03 -0.05 0.06 -0.03 -0.04 -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 0.04 -0.03 -0.11 0.11 0.01 -0.07 0.09 -0.03 -0.15 -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 -0.14 0.06 0.26 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.22 -0.02 0.14 -0.01 0.01 0.00 -0.13 -0.04 0.20 0.06 0.07 0.18 -0.01 -0.02 0.01 -0.01 -0.01 -0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.00 0.40 -0.04 -0.44 0.00 -0.00 0.00 0.53 0.13 -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 0.03 0.02 0.03 -0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.13 -0.10 -0.29 0.14 0.15 0.10 0.05 0.01 0.21 0.00 -0.00 0.00 -0.06 -0.03 -0.18 -0.19 -0.20 -0.15 0.00 0.00 0.00 0.17 0.14 0.31 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.16 -0.23 0.07 -0.02 0.02 0.01 0.01 -0.02 -0.01 -0.05 -0.15 0.05 0.04 -0.08 -0.09 0.19 0.28 -0.21 -0.13 -0.15 -0.01 0.22 0.31 -0.16 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.03 0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.11 0.17 -0.13 -0.16 -0.22 0.07 -0.13 -0.22 0.28 0.00 -0.00 -0.00 0.10 0.18 -0.22 0.16 0.22 -0.10 0.00 0.00 -0.00 -0.05 -0.09 0.11 0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.00 0.02 0.00 0.03 -0.00 -0.05 0.02 -0.00 -0.02 -0.05 0.01 0.03 -0.03 -0.01 0.09 0.22 -0.48 -0.05 -0.13 0.31 -0.20 -0.21 -0.13 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.07 0.00 -0.01 0.02 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.17 0.26 0.90 -0.14 -0.04 -0.10 0.11 0.17 -0.09 0.01 -0.03 -0.10 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 0.01 0.02 0.00 -0.03 0.05 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 -0.00 -0.00 0.00 0.00 0.05 -0.07 -0.24 -0.37 -0.11 -0.27 0.33 0.50 -0.27 0.02 -0.06 -0.23 -0.21 -0.33 0.26 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.02 0.03 -0.03 -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 0.02 -0.03 -0.11 -0.25 -0.07 -0.18 0.21 0.31 -0.17 -0.04 0.12 0.43 0.32 0.51 -0.39 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 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 -0.08 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.29 0.10 0.95 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.08 -0.05 -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 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 0.63 0.17 0.47 0.29 0.45 -0.24 -0.00 0.01 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.02 0.01 -0.09 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -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 0.10 -0.01 -0.00 -0.01 -0.01 -0.02 0.01 -0.05 0.24 0.82 -0.23 -0.35 0.26 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.01 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 0.03 0.03 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.07 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.00 0.00 -0.00 -0.38 -0.39 -0.34 -0.02 -0.02 -0.02 0.08 -0.08 0.75 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -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 -0.05 -0.05 -0.05 -0.00 0.00 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.09 0.09 0.08 0.58 0.59 0.51 0.02 -0.02 0.17 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.04 -0.03 0.00 0.00 -0.00 0.01 0.01 0.01 -0.00 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.44 0.45 0.40 -0.14 -0.14 -0.12 0.06 -0.07 0.61 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -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 -0.02 -0.04 -0.07 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.08 0.05 0.05 -0.00 0.00 0.00 0.28 0.48 0.82 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.07 -0.05 -0.04 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 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.72 0.49 0.47 0.00 -0.00 -0.00 -0.03 -0.05 -0.09 17 17 9 9 9 9 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 1 298.150 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 17 17 9 9 9 9 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 34.96885 34.96885 18.99840 18.99840 18.99840 18.99840 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 371.02153 0.99992 -0.01049 -0.00759 0.01052 0.99994 0.00372 0.00755 -0.00379 0.99996 asymmetric 1 0.01095 0.00766 0.00608 0.22825 0.15956 0.12666 620324.2 4.34 29.50 34.90 51.34 69.81 94.38 125.33 139.60 179.17 203.09 236.33 249.23 281.80 295.79 347.78 365.79 425.92 469.43 514.34 529.78 564.45 570.58 582.61 628.65 664.23 732.12 766.40 801.91 823.41 840.07 874.72 910.84 945.20 987.30 998.51 1041.49 1086.89 1118.56 1171.81 1189.87 1214.77 1264.98 1270.92 1304.60 1327.58 1364.81 1385.47 1409.11 1426.14 1454.62 1471.71 1496.47 1521.27 1525.41 1573.34 1600.75 1610.98 1647.40 1687.40 1691.30 1730.97 1768.08 1787.57 1813.23 1834.05 1853.34 1862.17 1866.53 1901.45 1927.09 1963.57 1977.70 2007.44 2020.48 2032.79 2052.41 2088.28 2121.54 2133.22 2159.78 2203.19 2204.64 2296.41 2335.96 4422.02 4438.70 4442.16 4515.07 4516.38 4533.88 4604.20 4620.00 4623.39 4671.77 4689.97 0.236269 0.256458 0.257402 0.181274 -2061.447026 -2061.426838 -2061.425894 -2061.502021 160.930 74.091 160.225 0.000 0.000 0.000 0.889 2.981 43.626 0.889 2.981 35.498 159.152 68.129 81.101 1 0.592 1.987 10.393 2 0.593 1.986 6.585 3 0.593 1.985 6.251 4 0.594 1.982 5.486 5 0.595 1.978 4.877 6 0.597 1.971 4.281 7 0.601 1.958 3.724 8 0.603 1.951 3.513 9 0.610 1.928 3.029 10 0.615 1.912 2.788 11 0.623 1.886 2.500 12 0.627 1.875 2.400 13 0.636 1.846 2.172 14 0.640 1.832 2.083 15 0.658 1.776 1.790 16 0.665 1.756 1.701 17 0.690 1.681 1.439 18 0.710 1.623 1.278 19 0.733 1.560 1.133 20 0.741 1.538 1.087 21 0.760 1.487 0.991 22 0.763 1.477 0.975 23 0.770 1.459 0.945 24 0.797 1.390 0.836 25 0.819 1.335 0.761 26 0.864 1.230 0.636 27 0.888 1.178 0.581 28 0.913 1.124 0.529 29 0.928 1.091 0.500 30 0.941 1.066 0.478 31 0.967 1.015 0.436 0.416784e-83 -83.380089 -191.989751 0.197706e+26 25.296019 58.246237 0.116112e-98 -98.935121 -227.806535 1 0.687262e+02 1.837122 4.230130 2 0.101041e+02 1.004496 2.312937 3 0.853712e+01 0.931311 2.144424 4 0.580075e+01 0.763484 1.757986 5 0.426091e+01 0.629502 1.449483 6 0.314582e+01 0.497734 1.146075 7 0.236158e+01 0.373203 0.859331 8 0.211642e+01 0.325602 0.749726 9 0.163927e+01 0.214650 0.494249 10 0.144008e+01 0.158387 0.364699 11 0.122913e+01 0.089598 0.206306 12 0.116213e+01 0.065254 0.150253 13 0.101966e+01 0.008455 0.019469 14 0.967808e+00 -0.014211 -0.032722 15 0.810565e+00 -0.091212 -0.210023 16 0.766127e+00 -0.115699 -0.266407 17 0.643858e+00 -0.191210 -0.440278 18 0.573977e+00 -0.241106 -0.555167 19 0.513577e+00 -0.289394 -0.666355 20 0.495033e+00 -0.305366 -0.703130 21 0.456860e+00 -0.340217 -0.783377 22 0.450561e+00 -0.346246 -0.797261 23 0.438563e+00 -0.357968 -0.824252 24 0.396612e+00 -0.401635 -0.924798 25 0.367917e+00 -0.434251 -0.999899 26 0.320445e+00 -0.494247 -1.138046 27 0.299488e+00 -0.523621 -1.205681 28 0.279575e+00 -0.553502 -1.274484 29 0.268313e+00 -0.571358 -1.315602 30 0.259970e+00 -0.585077 -1.347190 31 0.243595e+00 -0.613331 -1.412247 0.550792e+10 9.740988 22.429453 1 0.692280e+02 1.840282 4.237405 2 0.106164e+02 1.025978 2.362402 3 0.905175e+01 0.956732 2.202958 4 0.632225e+01 0.800872 1.844076 5 0.479015e+01 0.680349 1.566561 6 0.368531e+01 0.566474 1.304354 7 0.291393e+01 0.464479 1.069503 8 0.267468e+01 0.427272 0.983829 9 0.221382e+01 0.345143 0.794722 10 0.202441e+01 0.306299 0.705279 11 0.182694e+01 0.261723 0.602640 12 0.176513e+01 0.246775 0.568222 13 0.163565e+01 0.213691 0.492042 14 0.158934e+01 0.201216 0.463316 15 0.145237e+01 0.162078 0.373199 16 0.141485e+01 0.150710 0.347024 17 0.131520e+01 0.118992 0.273989 18 0.126122e+01 0.100789 0.232076 19 0.121677e+01 0.085209 0.196201 20 0.120360e+01 0.080483 0.185320 21 0.117729e+01 0.070883 0.163215 22 0.117306e+01 0.069319 0.159613 23 0.116508e+01 0.066357 0.152794 24 0.113820e+01 0.056219 0.129449 25 0.112078e+01 0.049519 0.114021 26 0.109387e+01 0.038967 0.089724 27 0.108283e+01 0.034561 0.079580 28 0.107285e+01 0.030541 0.070323 29 0.106744e+01 0.028345 0.065266 30 0.106355e+01 0.026756 0.061609 31 0.105618e+01 0.023739 0.054661 0.100000e+01 0.000000 0.000000 0.280901e+09 8.448553 19.453511 0.127785e+08 7.106479 16.363273 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6832952 5.555E-9 4.189E-5 0.236269 0.2564575 -2061.4268377 -2061.4258935 -2061.5020214 -6.1393875,-1.5561447,7.6955322,-2.0174963,-0.4985469,4.5266723 C01 [X(C13H11Cl2F4N3O1)] -0.0039796 -0.713354 -2.1659081 -0.1155284 0.0203061 -0.0772497 0.0165613 -0.151215 -0.0901637 -0.0418897 -0.108562 -1.0595676 -0.3460782 0.4129475 0.2098398 0.3926027 -0.7107486 -0.3266598 0.1938007 -0.3213425 -0.3148776 -0.5349163 -0.0253907 0.2025511 -0.033288 -0.4029735 0.0927592 0.0357429 -0.0842725 -1.1482771 -0.9324432 0.2875734 0.0034292 0.590396 -0.8436173 -0.0247517 -0.0310074 -0.0535928 -0.4071405 -0.9444475 -0.047073 -0.3498845 -0.1360891 -0.4030848 -0.0660017 -0.5169641 -0.0306138 -0.6342649 -0.6447667 0.3121287 -0.0004707 0.3426932 -0.8960051 -0.0480143 0.0888907 -0.1548559 -0.3354254 -1.6964067 -0.4041803 -0.418582 -0.5616021 -0.880818 -0.1894717 -0.4802132 -0.1350724 -0.7955062 -0.1906587 -0.1832882 0.1940505 -0.1762998 -0.2332236 0.0872074 0.4264447 0.1189055 -0.6657496 -0.737327 0.0131709 0.2295146 0.164667 -0.2735477 -0.0961873 -0.0048065 -0.0765924 -0.1590115 -0.655322 0.0636915 0.052808 0.0252954 -0.5295998 0.1746929 0.1457853 0.2622505 -0.7991488 0.2072287 -0.2039597 -0.0071092 -0.0551462 0.1286492 -0.010243 -0.0211979 0.0360416 0.0162383 0.2542639 0.3172364 -0.162309 0.213523 0.372046 -0.0858716 -0.3222458 -0.2078413 0.6260598 0.9066063 0.3328479 0.0298137 0.4832101 0.6292166 0.1363943 0.0159786 0.0497456 0.2909867 -0.0952069 -0.0787508 -0.0523451 -0.0658389 0.0982572 0.0179126 -0.1393186 0.1090348 -0.35473 0.0372377 -0.1039293 0.1091641 -0.0823446 0.1147895 0.1556525 0.1317236 0.0914611 1.4665929 -0.0614605 -0.0562581 -0.0197016 -0.0488161 -0.0563614 0.0624996 0.0212627 0.0112472 0.0664459 2.2418205 -0.1815755 0.1484518 -0.4503389 1.3744228 0.0134244 0.5434939 0.3107331 1.9914136 -0.1605606 0.1082301 0.0827401 0.1002169 -0.269476 -0.1973645 0.0787862 -0.1879764 -0.435286 -0.2017372 0.1171722 0.04426 0.1241546 -0.304341 -0.0574716 0.0498761 -0.0571118 -0.053651 0.4204337 0.1692917 -0.367733 0.0187857 0.1304917 -0.0958574 -0.3604614 -0.186762 0.6109899 0.4002025 -0.6427244 -0.2542242 -0.6376073 0.9422032 0.4469802 -0.2709699 0.4746437 0.4564269 1.5516951 -0.2654105 0.338291 -0.1495464 1.2928536 0.1148095 0.3416293 0.1269085 0.9795015 0.5438223 -0.2727274 0.0158954 -0.233801 0.1657018 -0.1361772 0.0331897 -0.1218758 0.3075359 0.0294168 -0.0021379 0.059482 -0.0143078 0.0156102 0.0689614 0.0475536 -0.0086704 -0.0306257 -0.0511999 -0.0021821 -0.0531855 -0.0177956 0.115332 0.0758364 0.0101377 0.0402694 0.0235602 0.0667448 -0.0075135 0.0909444 0.0732611 -0.111462 -0.0695816 0.0732156 0.0311317 0.0335816 0.0593527 -0.0309295 -0.0141534 -0.0669106 0.087451 -0.0508194 0.020327 0.0368895 -0.0431387 -0.0545751 0.090224 0.0365212 -0.0284044 -0.0585737 -0.0693263 0.0345452 -0.0787795 0.0589705 0.1117856 0.0831159 -0.0445737 0.0778413 0.0696019 0.0399044 -0.0488409 0.0434476 0.0536325 0.14245 0.0567986 -0.0299239 0.0562888 0.1133353 0.0218886 -0.0284327 0.0217866 0.1016009 0.1593544 0.0363415 0.0039073 0.0292201 0.1352439 -0.0349223 -0.0005993 -0.0352364 0.0018067 0.1397902 0.0484226 -0.0157249 0.0405616 0.1640083 0.0534904 -0.0030262 0.0489338 0.0924253 0.0396307 0.0051771 0.0298394 -0.0312206 0.0363029 0.0292512 -0.0054019 -0.0339051 0.0036339 0.110799 0.0333549 -0.0143337 0.0400786 0.1395304 0.05722 -0.017008 0.0696329 0.0549978 242.0178889|-43.2090455|255.6123259|-5.4843218|5.695271|283.1147338 0.000039005 0.000004408 -0.000048444 -0.000001968 0.000028106 0.000007993 -0.000006441 -0.000022731 -0.000042889 -0.000037445 -0.000003639 0.000013905 0.000042940 0.000004281 0.000057155 0.000019915 -0.000022502 0.000009662 -0.000176007 0.000031858 -0.000064042 0.000023618 -0.000008842 0.000013963 -0.000018678 -0.000044022 -0.000065015 -0.000059218 -0.000029219 0.000071092 0.000084036 0.000010010 0.000006315 -0.000012837 -0.000035181 -0.000014616 0.000024651 -0.000009739 -0.000072120 -0.000015361 -0.000038242 0.000047989 -0.000043813 0.000011421 0.000013837 0.000058420 0.000034127 0.000095705 0.000132026 -0.000095066 0.000101888 0.000010313 0.000020282 0.000007432 0.000010320 -0.000019615 0.000027997 0.000005954 0.000006199 -0.000077456 -0.000017511 -0.000017781 -0.000024201 -0.000029708 0.000081780 -0.000045268 -0.000001243 0.000038142 0.000047998 0.000041130 0.000060342 -0.000060338 0.000005625 -0.000008000 0.000015322 -0.000009446 -0.000001478 -0.000003889 0.000002909 -0.000025786 -0.000001249 -0.000013956 -0.000011385 0.000024166 -0.000041689 0.000059819 -0.000019179 -0.000000177 0.000013166 -0.000002732 -0.000004539 -0.000010476 -0.000002496 -0.000005221 -0.000000365 -0.000005576 0.000000908 0.000004460 -0.000008616 -0.000006511 -0.000004330 -0.000004293 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF332 #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 tetraconazole CONF332 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 35 19 19 19 19 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 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 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 611 A 588 A 588 950 611 94 94 2349.9642722707 34 34 34 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 -0.0423325898 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.400988 0.000000 6.530129 6.943847 0.000000 6.871437 8.644754 2.183449 0.000000 7.773329 8.374373 2.734743 2.720312 0.000000 6.017153 6.390590 2.773536 3.545441 2.202470 0.000000 4.688648 6.720469 2.255879 2.254699 3.516113 2.758248 0.000000 4.603295 6.577346 5.229275 5.788586 7.664635 6.747841 4.454411 0.000000 5.800202 7.284829 4.829142 5.391710 7.406683 6.840021 4.556277 1.360050 0.000000 6.104629 6.449830 6.261125 7.311626 8.919282 7.982089 6.115668 2.190649 2.257342 0.000000 3.116189 6.087366 4.027118 4.280647 5.876738 4.742664 2.389336 2.511139 3.217689 4.450906 0.000000 3.611999 6.763111 5.150065 5.314387 7.236236 6.249251 3.779180 1.456668 2.460925 3.608929 1.547108 0.000000 4.513618 6.866565 2.830753 2.841351 4.754019 4.126796 1.461635 3.133289 3.194131 4.933867 1.523891 2.532136 0.000000 2.760021 4.569653 4.133235 5.022265 6.006360 4.449170 2.905908 2.963152 3.777011 4.315462 1.518445 2.527061 2.551654 0.000000 1.769203 4.009122 5.335537 6.177993 6.883970 5.050098 3.949591 3.891317 4.935429 5.074301 2.553367 3.328813 3.806535 1.400282 0.000000 4.032901 4.017776 3.599482 5.047946 5.747452 4.260569 3.218750 3.264272 3.714063 3.997525 2.546137 3.395659 2.971637 1.399773 2.380865 0.000000 5.976389 7.328336 1.375583 1.379181 2.367153 2.365045 1.334731 5.352626 5.158745 6.790221 3.618720 4.896162 2.391770 4.007658 5.098518 3.937772 0.000000 2.696115 2.720593 5.979765 7.143188 7.452639 5.444174 4.950063 4.835751 5.828287 5.526414 3.845962 4.556223 4.959723 2.451206 1.391843 2.779406 5.934692 0.000000 4.538632 2.730811 4.467593 6.172379 6.397854 4.706884 4.376168 4.332960 4.814158 4.533842 3.836663 4.601437 4.337112 2.444989 2.770603 1.390167 4.952969 2.421717 0.000000 4.854330 6.040252 6.061241 6.928902 8.567352 7.457979 5.458473 1.345143 2.209117 1.325698 3.468835 2.525212 4.275686 3.385236 4.013224 3.461253 6.344311 4.633609 4.150474 0.000000 3.992055 1.762101 5.589877 7.119262 7.214457 5.270995 5.104689 4.999885 5.755747 5.268539 4.325342 5.060763 5.150212 2.807564 2.386308 2.390768 5.851123 1.388449 1.388914 4.676017 0.000000 6.429242 7.505654 2.384509 2.366122 1.364110 1.364225 2.342753 6.683685 6.618298 8.097727 4.682684 6.115126 3.725353 4.819771 5.630774 4.765317 1.539575 6.287109 5.510458 7.591907 6.214933 0.000000 6.530220 7.168540 5.516946 6.413492 8.212115 7.586487 5.580738 2.096299 1.322312 1.360752 4.257601 3.498276 4.330167 4.444681 5.492055 4.077917 6.087709 6.133543 4.879080 2.101810 5.848354 7.504087 0.000000 2.642655 6.534653 4.607551 4.490685 6.015569 4.834726 2.570735 3.393634 4.180296 5.417842 1.092450 2.115525 2.108328 2.136614 2.682458 3.382009 3.894006 4.056928 4.554270 4.327847 4.801945 4.731771 5.273636 0.000000 3.034723 6.661420 6.065786 6.253285 8.040406 6.853391 4.538797 2.057696 3.305281 3.912867 2.169016 1.089552 3.461174 2.794920 3.126492 3.845124 5.752560 4.308882 4.859835 2.644734 5.032762 6.842347 4.134993 2.389617 0.000000 4.344083 7.833904 5.434949 5.194690 7.408262 6.692139 4.024131 2.073955 2.657988 4.210828 2.182220 1.090935 2.700132 3.473249 4.301683 4.320909 5.058450 5.587156 5.598059 3.280742 6.115810 6.341731 3.851030 2.483843 1.767098 0.000000 5.234732 6.798797 2.435318 2.965613 4.836593 4.378193 2.094677 2.929738 2.608258 4.368633 2.196398 2.864265 1.087878 2.862766 4.247584 2.790507 2.551906 5.234329 4.115071 3.986623 5.157025 4.019580 3.603642 3.050398 3.885796 3.093658 0.000000 5.035109 7.919418 3.454507 2.748291 5.093834 4.812248 2.080167 3.498962 3.439568 5.442273 2.158086 2.746807 1.090796 3.485239 4.639179 4.033979 2.816872 5.886618 5.410876 4.784403 6.185720 4.147562 4.705700 2.417362 3.685022 2.462764 1.772695 0.000000 4.907600 4.855715 2.884112 4.460045 5.344503 4.235132 3.028985 3.155600 3.191692 3.803252 2.749688 3.501156 2.648093 2.150897 3.370644 1.082060 3.483744 3.861220 2.124948 3.533706 3.362162 4.524230 3.555423 3.720581 4.199861 4.260837 2.104535 3.672920 0.000000 2.811452 2.866479 6.985862 8.068930 8.274820 6.187610 5.844138 5.698890 6.779571 6.353624 4.707649 5.336402 5.905437 3.426544 2.154801 3.860926 6.859162 1.081538 3.404200 5.414222 2.155779 7.087735 7.067147 4.747561 4.915354 6.341251 6.259313 6.777081 4.942756 0.000000 5.620823 2.878954 4.558900 6.496847 6.524947 5.002484 4.968894 4.931343 5.179674 4.758973 4.697653 5.408021 4.963537 3.421274 3.852888 2.152080 5.301971 3.403049 1.082297 4.668218 2.154033 5.831575 5.043280 5.493817 5.758564 6.361836 4.542487 6.036264 2.447526 4.300307 0.000000 4.345731 5.641744 6.712088 7.591456 9.089554 7.766115 5.893889 2.132131 3.236114 2.154575 3.736248 2.848998 4.830025 3.428914 3.664126 3.696128 6.898939 4.152750 4.175905 1.078862 4.373421 8.025196 3.159730 4.426962 2.548993 3.711380 4.716443 5.379665 4.057588 4.773923 4.810557 0.000000 6.351053 8.067050 3.332216 2.682685 2.013779 2.014280 2.630848 7.083660 7.127429 8.694836 4.874982 6.310136 4.028856 5.171957 5.844133 5.385234 2.189101 6.597793 6.187010 8.061581 6.735192 1.090312 8.124265 4.679282 6.958894 6.443249 4.557886 4.265684 5.263608 7.303137 6.637651 8.430023 0.000000 7.564362 7.827769 5.757630 6.700658 8.471951 8.058919 6.176664 3.137276 2.102794 2.154374 5.152909 4.485970 4.986273 5.344759 6.453069 4.806735 6.484893 7.033601 5.528573 3.144239 6.607921 7.918320 1.079527 6.185263 5.184706 4.725315 4.117810 5.308079 4.122950 7.993343 5.508459 4.173631 8.611461 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2282497 0.1595555 0.1266647 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= 588 RedAO= T EigKep= 1.21D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.97D-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= 605 605 605 605 605 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68329520139 -2061.68329520173 -0.000000000339 -2061.68329520 2 2.055420742101e+03 -9.565867417364e+03 3.098844077820e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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. PT1260.200S Wed Aug 25 20:52:14 2021 GINC-DEPAZ15 PAULAPLA 25-Aug-2021 0 Wavefunction tetraconazole CONF332 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6832952 RMSD=2.485e-09 Dipole=-0.0039798,-0.7133541,-2.1659081 Quadrupole=-6.1393867,-1.5561466,7.6955332,-2.0174941,-0.4985479,4.5266716 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.6892116555 0.694544235 -3.1321444586 0 -3.0950397874 3.4766237004 1.2785640638 0 2.651907832 -0.4057411654 1.6203952161 0 3.9499112266 -1.4118176607 0.1814907725 0 4.9018925396 1.0092154012 0.976744874 0 3.0531451052 2.0152108694 0.3279160739 0 2.0734748344 -0.4054638251 -0.5600649199 0 -1.6643643013 -2.7884974728 -0.1224722392 0 -0.9860542925 -3.4818599771 0.8308791859 0 -3.0609435988 -2.9671553823 1.5557980618 0 -0.0845957513 -1.1814856296 -1.2304724336 0 -1.0356008109 -2.393130709 -1.375558045 0 1.1985199428 -1.5751637921 -0.508754504 0 -0.8029507738 0.0042609213 -0.611080312 0 -1.5656023963 0.8932179617 -1.3784828093 0 -0.7882827228 0.226448054 0.770867892 0 3.0802857225 -0.3496399719 0.3144191742 0 -2.2679214577 1.9581896791 -0.821878123 0 -1.4786032913 1.2772685274 1.3639934756 0 -2.8936263025 -2.4856042883 0.3320377364 0 -2.211629678 2.1350777018 0.5541061961 0 3.8713959297 0.9510252304 0.084843717 0 -1.866393774 -3.5655140156 1.8139932154 0 0.2068865487 -0.9214695869 -2.2507059555 0 -1.8383259488 -2.1438843967 -2.0688342861 0 -0.4967006479 -3.2549415263 -1.7718002043 0 1.0399714132 -1.8675798847 0.5270221383 0 1.6901273839 -2.3938563067 -1.0359172866 0 -0.224558396 -0.4374844024 1.412945229 0 -2.8425418895 2.6275229573 -1.4476011967 0 -1.4443896965 1.4214261644 2.4361007158 0 -3.6115609288 -1.9293911324 -0.2503193653 0 4.2603071641 1.009003803 -0.9320961501 0 -1.6416814859 -4.0751736525 2.7387251037 Gaussian 16 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF332 #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 tetraconazole CONF332 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 35 19 19 19 19 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 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 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 611 A 588 A 588 950 611 94 94 2349.9642722707 34 34 34 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 -0.0423325898 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.400988 0.000000 6.530129 6.943847 0.000000 6.871437 8.644754 2.183449 0.000000 7.773329 8.374373 2.734743 2.720312 0.000000 6.017153 6.390590 2.773536 3.545441 2.202470 0.000000 4.688648 6.720469 2.255879 2.254699 3.516113 2.758248 0.000000 4.603295 6.577346 5.229275 5.788586 7.664635 6.747841 4.454411 0.000000 5.800202 7.284829 4.829142 5.391710 7.406683 6.840021 4.556277 1.360050 0.000000 6.104629 6.449830 6.261125 7.311626 8.919282 7.982089 6.115668 2.190649 2.257342 0.000000 3.116189 6.087366 4.027118 4.280647 5.876738 4.742664 2.389336 2.511139 3.217689 4.450906 0.000000 3.611999 6.763111 5.150065 5.314387 7.236236 6.249251 3.779180 1.456668 2.460925 3.608929 1.547108 0.000000 4.513618 6.866565 2.830753 2.841351 4.754019 4.126796 1.461635 3.133289 3.194131 4.933867 1.523891 2.532136 0.000000 2.760021 4.569653 4.133235 5.022265 6.006360 4.449170 2.905908 2.963152 3.777011 4.315462 1.518445 2.527061 2.551654 0.000000 1.769203 4.009122 5.335537 6.177993 6.883970 5.050098 3.949591 3.891317 4.935429 5.074301 2.553367 3.328813 3.806535 1.400282 0.000000 4.032901 4.017776 3.599482 5.047946 5.747452 4.260569 3.218750 3.264272 3.714063 3.997525 2.546137 3.395659 2.971637 1.399773 2.380865 0.000000 5.976389 7.328336 1.375583 1.379181 2.367153 2.365045 1.334731 5.352626 5.158745 6.790221 3.618720 4.896162 2.391770 4.007658 5.098518 3.937772 0.000000 2.696115 2.720593 5.979765 7.143188 7.452639 5.444174 4.950063 4.835751 5.828287 5.526414 3.845962 4.556223 4.959723 2.451206 1.391843 2.779406 5.934692 0.000000 4.538632 2.730811 4.467593 6.172379 6.397854 4.706884 4.376168 4.332960 4.814158 4.533842 3.836663 4.601437 4.337112 2.444989 2.770603 1.390167 4.952969 2.421717 0.000000 4.854330 6.040252 6.061241 6.928902 8.567352 7.457979 5.458473 1.345143 2.209117 1.325698 3.468835 2.525212 4.275686 3.385236 4.013224 3.461253 6.344311 4.633609 4.150474 0.000000 3.992055 1.762101 5.589877 7.119262 7.214457 5.270995 5.104689 4.999885 5.755747 5.268539 4.325342 5.060763 5.150212 2.807564 2.386308 2.390768 5.851123 1.388449 1.388914 4.676017 0.000000 6.429242 7.505654 2.384509 2.366122 1.364110 1.364225 2.342753 6.683685 6.618298 8.097727 4.682684 6.115126 3.725353 4.819771 5.630774 4.765317 1.539575 6.287109 5.510458 7.591907 6.214933 0.000000 6.530220 7.168540 5.516946 6.413492 8.212115 7.586487 5.580738 2.096299 1.322312 1.360752 4.257601 3.498276 4.330167 4.444681 5.492055 4.077917 6.087709 6.133543 4.879080 2.101810 5.848354 7.504087 0.000000 2.642655 6.534653 4.607551 4.490685 6.015569 4.834726 2.570735 3.393634 4.180296 5.417842 1.092450 2.115525 2.108328 2.136614 2.682458 3.382009 3.894006 4.056928 4.554270 4.327847 4.801945 4.731771 5.273636 0.000000 3.034723 6.661420 6.065786 6.253285 8.040406 6.853391 4.538797 2.057696 3.305281 3.912867 2.169016 1.089552 3.461174 2.794920 3.126492 3.845124 5.752560 4.308882 4.859835 2.644734 5.032762 6.842347 4.134993 2.389617 0.000000 4.344083 7.833904 5.434949 5.194690 7.408262 6.692139 4.024131 2.073955 2.657988 4.210828 2.182220 1.090935 2.700132 3.473249 4.301683 4.320909 5.058450 5.587156 5.598059 3.280742 6.115810 6.341731 3.851030 2.483843 1.767098 0.000000 5.234732 6.798797 2.435318 2.965613 4.836593 4.378193 2.094677 2.929738 2.608258 4.368633 2.196398 2.864265 1.087878 2.862766 4.247584 2.790507 2.551906 5.234329 4.115071 3.986623 5.157025 4.019580 3.603642 3.050398 3.885796 3.093658 0.000000 5.035109 7.919418 3.454507 2.748291 5.093834 4.812248 2.080167 3.498962 3.439568 5.442273 2.158086 2.746807 1.090796 3.485239 4.639179 4.033979 2.816872 5.886618 5.410876 4.784403 6.185720 4.147562 4.705700 2.417362 3.685022 2.462764 1.772695 0.000000 4.907600 4.855715 2.884112 4.460045 5.344503 4.235132 3.028985 3.155600 3.191692 3.803252 2.749688 3.501156 2.648093 2.150897 3.370644 1.082060 3.483744 3.861220 2.124948 3.533706 3.362162 4.524230 3.555423 3.720581 4.199861 4.260837 2.104535 3.672920 0.000000 2.811452 2.866479 6.985862 8.068930 8.274820 6.187610 5.844138 5.698890 6.779571 6.353624 4.707649 5.336402 5.905437 3.426544 2.154801 3.860926 6.859162 1.081538 3.404200 5.414222 2.155779 7.087735 7.067147 4.747561 4.915354 6.341251 6.259313 6.777081 4.942756 0.000000 5.620823 2.878954 4.558900 6.496847 6.524947 5.002484 4.968894 4.931343 5.179674 4.758973 4.697653 5.408021 4.963537 3.421274 3.852888 2.152080 5.301971 3.403049 1.082297 4.668218 2.154033 5.831575 5.043280 5.493817 5.758564 6.361836 4.542487 6.036264 2.447526 4.300307 0.000000 4.345731 5.641744 6.712088 7.591456 9.089554 7.766115 5.893889 2.132131 3.236114 2.154575 3.736248 2.848998 4.830025 3.428914 3.664126 3.696128 6.898939 4.152750 4.175905 1.078862 4.373421 8.025196 3.159730 4.426962 2.548993 3.711380 4.716443 5.379665 4.057588 4.773923 4.810557 0.000000 6.351053 8.067050 3.332216 2.682685 2.013779 2.014280 2.630848 7.083660 7.127429 8.694836 4.874982 6.310136 4.028856 5.171957 5.844133 5.385234 2.189101 6.597793 6.187010 8.061581 6.735192 1.090312 8.124265 4.679282 6.958894 6.443249 4.557886 4.265684 5.263608 7.303137 6.637651 8.430023 0.000000 7.564362 7.827769 5.757630 6.700658 8.471951 8.058919 6.176664 3.137276 2.102794 2.154374 5.152909 4.485970 4.986273 5.344759 6.453069 4.806735 6.484893 7.033601 5.528573 3.144239 6.607921 7.918320 1.079527 6.185263 5.184706 4.725315 4.117810 5.308079 4.122950 7.993343 5.508459 4.173631 8.611461 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2282497 0.1595555 0.1266647 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= 588 RedAO= T EigKep= 1.21D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.97D-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= 605 605 605 605 605 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68329520139 -2061.68329520158 -0.000000000191 -2061.68329520 2 2.055420742101e+03 -9.565867417363e+03 3.098844077820e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0167 247.15 0.0070 0.000 93 95 -0.10819 93 96 -0.39011 94 95 0.55762 94 96 -0.13814 -2061.49893652 2 Singlet-A 5.5394 223.82 0.1271 0.000 93 95 0.31591 94 95 0.16387 94 96 0.59898 3 Singlet-A 5.6782 218.35 0.0000 0.000 94 97 -0.19653 94 98 0.66590 4 Singlet-A 5.9167 209.55 0.0648 0.000 92 95 0.59682 93 95 0.25040 93 96 -0.10358 94 97 0.20846 5 Singlet-A 5.9428 208.63 0.0279 0.000 92 95 -0.19598 92 96 -0.27460 93 96 -0.20006 94 95 -0.11259 94 97 0.54436 94 98 0.16440 6 Singlet-A 5.9668 207.79 0.0080 0.000 92 95 -0.18631 92 96 0.59586 93 96 0.13884 94 97 0.27193 7 Singlet-A 5.9924 206.90 0.0000 0.000 93 97 -0.19246 93 98 0.65218 8 Singlet-A 6.1323 202.18 0.4865 0.000 92 96 -0.23318 93 95 0.25357 93 96 0.43693 94 95 0.32755 94 96 -0.17887 94 97 0.13169 9 Singlet-A 6.1517 201.54 0.4637 0.000 92 95 -0.25308 93 95 0.48141 93 96 -0.24713 94 95 -0.13187 94 96 -0.26085 94 97 -0.13986 10 Singlet-A 6.2913 197.07 0.0061 0.000 91 95 -0.13124 91 96 -0.12154 91 97 0.40449 91 98 0.10764 93 97 -0.16001 94 99 0.47602 94 101 -0.10801 PT37885.800S Wed Aug 25 21:18:43 2021 GINC-DEPAZ15 PAULAPLA 25-Aug-2021 0 Electronic spectrum tetraconazole CONF332 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6832952 RMSD=2.478e-09 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.6892116555 0.694544235 -3.1321444586 0 -3.0950397874 3.4766237004 1.2785640638 0 2.651907832 -0.4057411654 1.6203952161 0 3.9499112266 -1.4118176607 0.1814907725 0 4.9018925396 1.0092154012 0.976744874 0 3.0531451052 2.0152108694 0.3279160739 0 2.0734748344 -0.4054638251 -0.5600649199 0 -1.6643643013 -2.7884974728 -0.1224722392 0 -0.9860542925 -3.4818599771 0.8308791859 0 -3.0609435988 -2.9671553823 1.5557980618 0 -0.0845957513 -1.1814856296 -1.2304724336 0 -1.0356008109 -2.393130709 -1.375558045 0 1.1985199428 -1.5751637921 -0.508754504 0 -0.8029507738 0.0042609213 -0.611080312 0 -1.5656023963 0.8932179617 -1.3784828093 0 -0.7882827228 0.226448054 0.770867892 0 3.0802857225 -0.3496399719 0.3144191742 0 -2.2679214577 1.9581896791 -0.821878123 0 -1.4786032913 1.2772685274 1.3639934756 0 -2.8936263025 -2.4856042883 0.3320377364 0 -2.211629678 2.1350777018 0.5541061961 0 3.8713959297 0.9510252304 0.084843717 0 -1.866393774 -3.5655140156 1.8139932154 0 0.2068865487 -0.9214695869 -2.2507059555 0 -1.8383259488 -2.1438843967 -2.0688342861 0 -0.4967006479 -3.2549415263 -1.7718002043 0 1.0399714132 -1.8675798847 0.5270221383 0 1.6901273839 -2.3938563067 -1.0359172866 0 -0.224558396 -0.4374844024 1.412945229 0 -2.8425418895 2.6275229573 -1.4476011967 0 -1.4443896965 1.4214261644 2.4361007158 0 -3.6115609288 -1.9293911324 -0.2503193653 0 4.2603071641 1.009003803 -0.9320961501 0 -1.6416814859 -4.0751736525 2.7387251037 Gaussian 16 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF332 #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 tetraconazole CONF332 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 35 19 19 19 19 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 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 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1150 A 1012 A 1012 1489 1150 94 94 2349.9642722707 34 34 34 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 -0.0423325898 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.400988 0.000000 6.530129 6.943847 0.000000 6.871437 8.644754 2.183449 0.000000 7.773329 8.374373 2.734743 2.720312 0.000000 6.017153 6.390590 2.773536 3.545441 2.202470 0.000000 4.688648 6.720469 2.255879 2.254699 3.516113 2.758248 0.000000 4.603295 6.577346 5.229275 5.788586 7.664635 6.747841 4.454411 0.000000 5.800202 7.284829 4.829142 5.391710 7.406683 6.840021 4.556277 1.360050 0.000000 6.104629 6.449830 6.261125 7.311626 8.919282 7.982089 6.115668 2.190649 2.257342 0.000000 3.116189 6.087366 4.027118 4.280647 5.876738 4.742664 2.389336 2.511139 3.217689 4.450906 0.000000 3.611999 6.763111 5.150065 5.314387 7.236236 6.249251 3.779180 1.456668 2.460925 3.608929 1.547108 0.000000 4.513618 6.866565 2.830753 2.841351 4.754019 4.126796 1.461635 3.133289 3.194131 4.933867 1.523891 2.532136 0.000000 2.760021 4.569653 4.133235 5.022265 6.006360 4.449170 2.905908 2.963152 3.777011 4.315462 1.518445 2.527061 2.551654 0.000000 1.769203 4.009122 5.335537 6.177993 6.883970 5.050098 3.949591 3.891317 4.935429 5.074301 2.553367 3.328813 3.806535 1.400282 0.000000 4.032901 4.017776 3.599482 5.047946 5.747452 4.260569 3.218750 3.264272 3.714063 3.997525 2.546137 3.395659 2.971637 1.399773 2.380865 0.000000 5.976389 7.328336 1.375583 1.379181 2.367153 2.365045 1.334731 5.352626 5.158745 6.790221 3.618720 4.896162 2.391770 4.007658 5.098518 3.937772 0.000000 2.696115 2.720593 5.979765 7.143188 7.452639 5.444174 4.950063 4.835751 5.828287 5.526414 3.845962 4.556223 4.959723 2.451206 1.391843 2.779406 5.934692 0.000000 4.538632 2.730811 4.467593 6.172379 6.397854 4.706884 4.376168 4.332960 4.814158 4.533842 3.836663 4.601437 4.337112 2.444989 2.770603 1.390167 4.952969 2.421717 0.000000 4.854330 6.040252 6.061241 6.928902 8.567352 7.457979 5.458473 1.345143 2.209117 1.325698 3.468835 2.525212 4.275686 3.385236 4.013224 3.461253 6.344311 4.633609 4.150474 0.000000 3.992055 1.762101 5.589877 7.119262 7.214457 5.270995 5.104689 4.999885 5.755747 5.268539 4.325342 5.060763 5.150212 2.807564 2.386308 2.390768 5.851123 1.388449 1.388914 4.676017 0.000000 6.429242 7.505654 2.384509 2.366122 1.364110 1.364225 2.342753 6.683685 6.618298 8.097727 4.682684 6.115126 3.725353 4.819771 5.630774 4.765317 1.539575 6.287109 5.510458 7.591907 6.214933 0.000000 6.530220 7.168540 5.516946 6.413492 8.212115 7.586487 5.580738 2.096299 1.322312 1.360752 4.257601 3.498276 4.330167 4.444681 5.492055 4.077917 6.087709 6.133543 4.879080 2.101810 5.848354 7.504087 0.000000 2.642655 6.534653 4.607551 4.490685 6.015569 4.834726 2.570735 3.393634 4.180296 5.417842 1.092450 2.115525 2.108328 2.136614 2.682458 3.382009 3.894006 4.056928 4.554270 4.327847 4.801945 4.731771 5.273636 0.000000 3.034723 6.661420 6.065786 6.253285 8.040406 6.853391 4.538797 2.057696 3.305281 3.912867 2.169016 1.089552 3.461174 2.794920 3.126492 3.845124 5.752560 4.308882 4.859835 2.644734 5.032762 6.842347 4.134993 2.389617 0.000000 4.344083 7.833904 5.434949 5.194690 7.408262 6.692139 4.024131 2.073955 2.657988 4.210828 2.182220 1.090935 2.700132 3.473249 4.301683 4.320909 5.058450 5.587156 5.598059 3.280742 6.115810 6.341731 3.851030 2.483843 1.767098 0.000000 5.234732 6.798797 2.435318 2.965613 4.836593 4.378193 2.094677 2.929738 2.608258 4.368633 2.196398 2.864265 1.087878 2.862766 4.247584 2.790507 2.551906 5.234329 4.115071 3.986623 5.157025 4.019580 3.603642 3.050398 3.885796 3.093658 0.000000 5.035109 7.919418 3.454507 2.748291 5.093834 4.812248 2.080167 3.498962 3.439568 5.442273 2.158086 2.746807 1.090796 3.485239 4.639179 4.033979 2.816872 5.886618 5.410876 4.784403 6.185720 4.147562 4.705700 2.417362 3.685022 2.462764 1.772695 0.000000 4.907600 4.855715 2.884112 4.460045 5.344503 4.235132 3.028985 3.155600 3.191692 3.803252 2.749688 3.501156 2.648093 2.150897 3.370644 1.082060 3.483744 3.861220 2.124948 3.533706 3.362162 4.524230 3.555423 3.720581 4.199861 4.260837 2.104535 3.672920 0.000000 2.811452 2.866479 6.985862 8.068930 8.274820 6.187610 5.844138 5.698890 6.779571 6.353624 4.707649 5.336402 5.905437 3.426544 2.154801 3.860926 6.859162 1.081538 3.404200 5.414222 2.155779 7.087735 7.067147 4.747561 4.915354 6.341251 6.259313 6.777081 4.942756 0.000000 5.620823 2.878954 4.558900 6.496847 6.524947 5.002484 4.968894 4.931343 5.179674 4.758973 4.697653 5.408021 4.963537 3.421274 3.852888 2.152080 5.301971 3.403049 1.082297 4.668218 2.154033 5.831575 5.043280 5.493817 5.758564 6.361836 4.542487 6.036264 2.447526 4.300307 0.000000 4.345731 5.641744 6.712088 7.591456 9.089554 7.766115 5.893889 2.132131 3.236114 2.154575 3.736248 2.848998 4.830025 3.428914 3.664126 3.696128 6.898939 4.152750 4.175905 1.078862 4.373421 8.025196 3.159730 4.426962 2.548993 3.711380 4.716443 5.379665 4.057588 4.773923 4.810557 0.000000 6.351053 8.067050 3.332216 2.682685 2.013779 2.014280 2.630848 7.083660 7.127429 8.694836 4.874982 6.310136 4.028856 5.171957 5.844133 5.385234 2.189101 6.597793 6.187010 8.061581 6.735192 1.090312 8.124265 4.679282 6.958894 6.443249 4.557886 4.265684 5.263608 7.303137 6.637651 8.430023 0.000000 7.564362 7.827769 5.757630 6.700658 8.471951 8.058919 6.176664 3.137276 2.102794 2.154374 5.152909 4.485970 4.986273 5.344759 6.453069 4.806735 6.484893 7.033601 5.528573 3.144239 6.607921 7.918320 1.079527 6.185263 5.184706 4.725315 4.117810 5.308079 4.122950 7.993343 5.508459 4.173631 8.611461 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2282497 0.1595555 0.1266647 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= 1012 RedAO= T EigKep= 1.23D-06 NBF= 1012 NBsUse= 1008 1.00D-06 EigRej= 9.46D-07 NBFU= 1008 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= 1131 1131 1131 1131 1131 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68636118727 -2061.76714407528 -0.080782888016 -2061.76703520037 0.000108874916 -2061.76789572464 -0.000860524277 -2061.76795406732 -0.000058342679 -2061.76795732362 -0.000003256292 -2061.76795809840 -0.000000774784 -2061.76795814659 -0.000000048192 -2061.76795815433 -0.000000007737 -2061.76795815460 -0.000000000273 -2061.76795815497 -0.000000000368 -2061.76795815456 0.000000000414 -2061.76795815 12 2.055001490395e+03 -9.566104237719e+03 3.099415486928e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244050010 LenY= 4242726360 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. PT35151.200S Wed Aug 25 21:43:12 2021 GINC-DEPAZ15 PAULAPLA 25-Aug-2021 0 Single Point tetraconazoleCONF332 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7679582 RMSD=4.288e-09 Dipole=0.012919,-0.6853291,-2.1132793 Quadrupole=-5.9903491,-1.5436483,7.5339975,-1.8932092,-0.2824359,4.4591051 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.6892116555 0.694544235 -3.1321444586 0 -3.0950397874 3.4766237004 1.2785640638 0 2.651907832 -0.4057411654 1.6203952161 0 3.9499112266 -1.4118176607 0.1814907725 0 4.9018925396 1.0092154012 0.976744874 0 3.0531451052 2.0152108694 0.3279160739 0 2.0734748344 -0.4054638251 -0.5600649199 0 -1.6643643013 -2.7884974728 -0.1224722392 0 -0.9860542925 -3.4818599771 0.8308791859 0 -3.0609435988 -2.9671553823 1.5557980618 0 -0.0845957513 -1.1814856296 -1.2304724336 0 -1.0356008109 -2.393130709 -1.375558045 0 1.1985199428 -1.5751637921 -0.508754504 0 -0.8029507738 0.0042609213 -0.611080312 0 -1.5656023963 0.8932179617 -1.3784828093 0 -0.7882827228 0.226448054 0.770867892 0 3.0802857225 -0.3496399719 0.3144191742 0 -2.2679214577 1.9581896791 -0.821878123 0 -1.4786032913 1.2772685274 1.3639934756 0 -2.8936263025 -2.4856042883 0.3320377364 0 -2.211629678 2.1350777018 0.5541061961 0 3.8713959297 0.9510252304 0.084843717 0 -1.866393774 -3.5655140156 1.8139932154 0 0.2068865487 -0.9214695869 -2.2507059555 0 -1.8383259488 -2.1438843967 -2.0688342861 0 -0.4967006479 -3.2549415263 -1.7718002043 0 1.0399714132 -1.8675798847 0.5270221383 0 1.6901273839 -2.3938563067 -1.0359172866 0 -0.224558396 -0.4374844024 1.412945229 0 -2.8425418895 2.6275229573 -1.4476011967 0 -1.4443896965 1.4214261644 2.4361007158 0 -3.6115609288 -1.9293911324 -0.2503193653 0 4.2603071641 1.009003803 -0.9320961501 0 -1.6416814859 -4.0751736525 2.7387251037