Gaussian 16 GINC-DEPAZ06 PAULAPLA Optimization tetraconazole CONF116 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-2614800/Gau-15396.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614800/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF116/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 CONF116 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 1.7354 1.7282 1.3572 1.3577 1.3515 1.3507 1.4345 1.3333 1.3354 1.4425 1.3349 1.3092 1.3114 1.3466 1.5356 1.5199 1.5088 1.0929 1.0889 1.0899 1.0903 1.0922 1.3942 1.3927 1.3864 1.384 1.0815 1.5281 1.3833 1.0812 1.3839 1.081 1.0789 1.0906 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 118.5406 121.4451 109.7565 128.6991 102.7007 102.6086 111.1847 110.7035 104.9565 114.0383 106.3949 109.0465 113.522 107.6535 108.3464 109.6475 110.3603 107.0752 106.5829 111.2365 109.7466 112.713 108.9512 107.585 121.7328 121.6315 116.567 120.4235 117.0024 122.5724 122.3749 120.1639 117.4611 105.2558 112.2696 109.6887 112.1759 108.4606 108.8803 118.6183 120.4824 120.8993 118.95 120.0686 120.9813 110.1197 123.0729 126.8034 119.2247 119.8638 120.9114 107.8862 108.8578 109.5319 108.8517 109.6039 112.0149 114.8114 121.7945 123.3928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 163.3406 40.1145 -78.8246 -60.7016 57.5904 177.6425 177.094 0.419 -79.2357 159.2072 43.7286 96.7536 -24.8035 -140.2822 -0.606 -179.9231 -176.9709 3.7121 -0.1083 179.4947 0.4965 179.7817 -0.2404 -179.8363 69.6583 -169.905 -52.1916 -58.1852 62.2516 179.965 -175.7051 -55.2683 62.4451 175.6529 -62.0468 57.2949 -58.33 63.9703 -176.688 61.9151 -175.7846 -56.4429 -84.2946 92.5886 149.4361 -33.6807 30.689 -152.4278 -1.6146 177.8924 -178.6477 0.8593 -177.673 2.1816 -0.6367 179.2179 179.1152 -0.8579 -0.4077 179.6192 -0.0274 -179.893 -179.8858 0.2486 55.7654 -61.5935 177.0427 -58.6962 -176.0551 62.5811 178.9787 61.6198 -59.7439 179.8064 -0.3063 -0.2206 179.6667 -179.5963 0.5172 0.268 -179.6185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2366.2397794049 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= 1.14D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.67D-07 NBFU= 586 Berny optimization. local minimum Step number 18 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.00384 0.00497 0.00591 0.00679 0.00989 0.01572 0.01733 0.02191 0.02236 0.02262 0.02284 0.02299 0.02303 0.02305 0.02317 0.02329 0.02633 0.02641 0.04111 0.04916 0.05059 0.05325 0.05433 0.05722 0.05851 0.05947 0.06566 0.07260 0.07903 0.08142 0.08843 0.09850 0.11199 0.13102 0.13476 0.15749 0.15911 0.15962 0.16002 0.16009 0.16022 0.17517 0.18669 0.19774 0.20872 0.21514 0.22265 0.22434 0.23233 0.23350 0.23840 0.24076 0.24627 0.24834 0.25002 0.25135 0.25892 0.26042 0.27059 0.27527 0.29387 0.30090 0.31068 0.32327 0.33321 0.33994 0.34572 0.34640 0.34745 0.34940 0.35087 0.35226 0.35829 0.35888 0.36120 0.36129 0.36395 0.37284 0.41117 0.43417 0.44785 0.46621 0.47320 0.48048 0.48386 0.49371 0.52075 0.53492 0.54276 0.54474 0.55183 0.56995 0.58400 0.60649 0.64667 -2.16669272e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 3.34347 3.33022 2.59946 2.60572 2.57797 2.57784 2.76141 2.52309 2.57029 2.75304 2.54206 2.49888 2.50527 2.57147 2.92406 2.87891 2.87040 2.06504 2.05840 2.06147 2.05614 2.06130 2.64641 2.64514 2.63014 2.62719 2.04466 2.90941 2.62378 2.04381 2.62468 2.04519 2.03881 2.06050 2.04001 2.04854 2.12538 1.91086 2.24421 1.79405 1.79668 1.93463 1.93768 1.83822 1.99219 1.85461 1.89768 1.97899 1.86637 1.88748 1.91105 1.92805 1.88896 1.85670 1.91198 1.89180 1.97938 1.92106 1.90087 2.12851 2.12067 2.03277 2.10608 2.03383 2.14324 2.13644 2.08771 2.05903 1.83060 1.96549 1.91387 1.96081 1.88828 1.90241 2.06385 2.10595 2.11339 2.07194 2.10295 2.10830 1.92370 2.14322 2.21626 2.07620 2.08892 2.11806 1.87899 1.90359 1.91552 1.90105 1.91641 1.94694 1.99943 2.12725 2.15649 2.86152 0.71574 -1.35630 -1.02026 1.04222 3.13491 3.07707 0.00844 -1.33609 2.83906 0.80832 1.71748 -0.39056 -2.42130 -0.01012 3.13297 -3.07235 0.07074 -0.00424 3.13177 0.00697 -3.13619 -0.00157 -3.13747 1.28196 -2.91860 -0.83989 -0.95150 1.13112 -3.07335 -3.00248 -0.91986 1.15885 3.03561 -1.14472 0.98961 -1.04409 1.05876 -3.09009 1.04717 -3.13316 -0.99883 -1.44021 1.64612 2.64109 -0.55578 0.57420 -2.62267 -0.03062 3.10205 -3.11957 0.01309 -3.09943 0.04009 -0.01023 3.12929 3.12535 -0.01466 -0.00766 3.13552 0.00212 -3.13981 -3.13743 0.00383 0.98668 -1.05960 3.10543 -1.00056 -3.04684 1.11820 -3.13753 1.09937 -1.01878 -3.14138 -0.00121 -0.00138 3.13879 -3.13915 0.00388 0.00278 -3.13738 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00016 0.00009 0.00013 -0.00019 0.00014 -0.00001 -0.00009 0.00022 0.00031 -0.00002 0.00012 0.00013 0.00013 0.00014 0.00013 0.00016 -0.00004 -0.00006 0.00003 -0.00003 0.00006 0.00001 0.00006 0.00007 0.00000 0.00001 -0.00005 0.00016 0.00002 0.00003 0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00016 -0.00043 -0.00002 0.00040 -0.00004 0.00001 -0.00046 0.00020 -0.00005 0.00008 0.00025 -0.00003 -0.00024 0.00062 -0.00055 0.00035 -0.00035 0.00020 0.00032 0.00030 -0.00023 -0.00031 -0.00003 -0.00004 -0.00007 0.00009 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00007 -0.00009 -0.00005 -0.00001 0.00004 0.00000 0.00012 -0.00008 0.00003 0.00002 -0.00005 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00004 0.00000 0.00000 -0.00000 -0.00005 -0.00008 0.00004 0.00006 0.00010 -0.00007 0.00004 -0.00000 -0.00004 -0.00575 -0.00575 -0.00573 -0.00187 -0.00194 -0.00185 -0.00143 -0.00079 -0.00370 -0.00442 -0.00470 -0.00451 -0.00523 -0.00551 0.00010 0.00044 0.00085 0.00119 0.00125 -0.00002 0.00062 0.00026 -0.00120 0.00009 -0.00708 -0.00620 -0.00596 -0.00699 -0.00611 -0.00586 -0.00703 -0.00615 -0.00590 0.00025 0.00065 0.00035 0.00020 0.00060 0.00031 0.00039 0.00079 0.00050 -0.00359 -0.00373 -0.00320 -0.00335 -0.00356 -0.00370 0.00010 0.00000 0.00023 0.00013 -0.00004 0.00021 -0.00018 0.00007 -0.00016 -0.00017 -0.00006 -0.00008 0.00015 0.00008 -0.00009 -0.00016 -0.00060 -0.00053 -0.00065 -0.00062 -0.00055 -0.00067 -0.00065 -0.00058 -0.00070 0.00013 0.00003 0.00015 0.00005 -0.00018 -0.00008 -0.00011 -0.00000 -0.00016 -0.00010 -0.00012 0.00018 -0.00015 0.00001 0.00010 -0.00024 -0.00031 0.00001 -0.00013 -0.00013 -0.00012 -0.00015 -0.00012 -0.00016 0.00002 0.00006 -0.00003 0.00004 -0.00006 -0.00001 -0.00006 -0.00008 0.00000 -0.00000 0.00005 -0.00013 -0.00001 -0.00003 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00014 0.00043 0.00001 -0.00039 0.00004 -0.00001 0.00043 -0.00026 0.00007 -0.00008 -0.00022 0.00006 0.00022 -0.00062 0.00058 -0.00037 0.00038 -0.00023 -0.00029 -0.00030 0.00020 0.00030 0.00001 0.00006 0.00009 -0.00012 0.00004 -0.00003 0.00002 0.00001 -0.00003 -0.00007 0.00010 0.00005 0.00001 -0.00004 0.00000 -0.00012 0.00010 -0.00002 -0.00003 0.00005 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00005 0.00008 -0.00003 -0.00005 -0.00009 0.00005 -0.00003 0.00001 0.00003 0.00575 0.00573 0.00571 0.00176 0.00183 0.00175 0.00146 0.00079 0.00418 0.00493 0.00523 0.00501 0.00577 0.00607 -0.00009 -0.00045 -0.00086 -0.00122 -0.00126 0.00004 -0.00064 -0.00025 0.00122 -0.00010 0.00710 0.00619 0.00591 0.00706 0.00615 0.00587 0.00708 0.00617 0.00589 -0.00031 -0.00069 -0.00040 -0.00036 -0.00074 -0.00044 -0.00048 -0.00087 -0.00057 0.00353 0.00363 0.00321 0.00332 0.00350 0.00361 -0.00016 -0.00002 -0.00025 -0.00012 0.00008 -0.00019 0.00018 -0.00009 0.00018 0.00019 0.00004 0.00006 -0.00016 -0.00009 0.00010 0.00018 0.00055 0.00047 0.00059 0.00058 0.00051 0.00062 0.00059 0.00052 0.00064 -0.00013 -0.00003 -0.00014 -0.00004 0.00019 0.00008 0.00011 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00006 0.00002 0.00000 0.00003 0.00003 -0.00002 -0.00000 0.00003 -0.00001 0.00003 -0.00003 0.00003 -0.00000 -0.00002 -0.00000 -0.00002 0.00001 0.00002 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00011 -0.00011 -0.00010 0.00002 0.00000 0.00048 0.00051 0.00054 0.00051 0.00054 0.00056 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00005 0.00007 0.00004 0.00001 0.00005 0.00002 -0.00001 -0.00006 -0.00005 -0.00004 -0.00016 -0.00014 -0.00014 -0.00009 -0.00008 -0.00007 -0.00007 -0.00010 0.00001 -0.00003 -0.00005 -0.00009 -0.00006 -0.00002 -0.00002 0.00002 0.00003 0.00002 -0.00000 -0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 3.34347 3.33021 2.59947 2.60571 2.57796 2.57784 2.76143 2.52307 2.57029 2.75303 2.54206 2.49887 2.50528 2.57146 2.92407 2.87891 2.87038 2.06504 2.05840 2.06148 2.05614 2.06130 2.64641 2.64513 2.63014 2.62720 2.04466 2.90944 2.62379 2.04381 2.62468 2.04520 2.03882 2.06050 2.04001 2.04852 2.12538 1.91086 2.24422 1.79406 1.79668 1.93461 1.93762 1.83824 1.99220 1.85464 1.89771 1.97897 1.86636 1.88751 1.91103 1.92808 1.88893 1.85673 1.91197 1.89178 1.97937 1.92104 1.90088 2.12853 2.12063 2.03279 2.10608 2.03384 2.14323 2.13643 2.08771 2.05904 1.83060 1.96548 1.91386 1.96082 1.88828 1.90243 2.06386 2.10594 2.11339 2.07195 2.10294 2.10830 1.92371 2.14322 2.21625 2.07621 2.08893 2.11805 1.87899 1.90359 1.91552 1.90105 1.91641 1.94693 1.99943 2.12725 2.15649 2.86151 0.71572 -1.35632 -1.02037 1.04211 3.13480 3.07709 0.00844 -1.33560 2.83958 0.80886 1.71798 -0.39002 -2.42074 -0.01011 3.13296 -3.07236 0.07071 -0.00426 3.13179 0.00695 -3.13619 -0.00154 -3.13748 1.28197 -2.91862 -0.83994 -0.95143 1.13116 -3.07334 -3.00243 -0.91984 1.15884 3.03555 -1.14477 0.98957 -1.04424 1.05862 -3.09023 1.04708 -3.13324 -0.99890 -1.44027 1.64601 2.64109 -0.55581 0.57414 -2.62276 -0.03068 3.10203 -3.11959 0.01311 -3.09940 0.04010 -0.01023 3.12928 3.12537 -0.01464 -0.00768 3.13549 0.00211 -3.13981 -3.13743 0.00384 0.98663 -1.05966 3.10537 -1.00060 -3.04688 1.11815 -3.13759 1.09931 -1.01884 -3.14137 -0.00121 -0.00137 3.13880 -3.13914 0.00389 0.00278 -3.13737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.001574 0.000307 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.901588e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 1.7693 1.7623 1.3756 1.3789 1.3642 1.3641 1.4613 1.3352 1.3601 1.4568 1.3452 1.3223 1.3257 1.3608 1.5473 1.5235 1.519 1.0928 1.0893 1.0909 1.0881 1.0908 1.4004 1.3997 1.3918 1.3903 1.082 1.5396 1.3884 1.0815 1.3889 1.0823 1.0789 1.0904 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 117.3727 121.7755 109.4843 128.5838 102.7917 102.9422 110.8462 111.0206 105.3222 114.1442 106.2612 108.7288 113.3876 106.9349 108.1444 109.495 110.4691 108.2295 106.3811 109.5481 108.3924 113.4099 110.0684 108.9117 121.9546 121.5055 116.4692 120.6696 116.5299 122.7987 122.4089 119.6171 117.9739 104.8857 112.6142 109.6565 112.3464 108.1903 109.0003 118.2499 120.6619 121.0881 118.7133 120.4902 120.7965 110.22 122.7975 126.9824 118.9575 119.6864 121.3561 107.658 109.0678 109.7511 108.9219 109.802 111.5514 114.5588 121.8826 123.5578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 163.9528 41.0088 -77.7101 -58.4568 59.715 179.617 176.3029 0.4834 -76.5521 162.6664 46.3134 98.4042 -22.3773 -138.7303 -0.58 179.5058 -176.0329 4.0528 -0.2431 179.4372 0.3996 -179.6906 -0.0897 -179.7639 73.451 -167.2237 -48.1222 -54.5169 64.8084 -176.09 -172.0295 -52.7042 66.3973 173.9278 -65.5877 56.7005 -59.8218 60.6627 -177.0491 59.9985 -179.517 -57.2288 -82.5177 94.3155 151.3231 -31.8437 32.899 -150.2677 -1.7543 177.7342 -178.7384 0.7502 -177.5845 2.2967 -0.5859 179.2954 179.0694 -0.8399 -0.4389 179.6518 0.1214 -179.8977 -179.7617 0.2192 56.5328 -60.7104 177.9283 -57.3276 -174.5709 64.0679 -179.7674 62.9893 -58.3719 -179.9878 -0.0696 -0.0789 179.8393 -179.8599 0.2224 0.1592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0423941566 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 5.344181 0.000000 6.516198 6.947665 0.000000 6.800542 8.587674 2.157581 0.000000 7.719308 8.342053 2.701260 2.705211 0.000000 5.980531 6.362572 2.752813 3.508702 2.184580 0.000000 4.652520 6.647957 2.234114 2.233339 3.492361 2.726441 0.000000 4.583118 6.566795 5.202101 5.702743 7.593155 6.688865 4.384173 0.000000 5.766450 7.347102 4.848865 5.319562 7.370476 6.820657 4.501680 1.335418 0.000000 6.112034 6.498090 6.181831 7.174278 8.806687 7.898964 6.002034 2.169379 2.237598 0.000000 3.074143 6.036143 4.039771 4.241964 5.841806 4.709377 2.369057 2.491369 3.202308 4.412863 0.000000 3.564705 6.702800 5.149541 5.267252 7.189813 6.203155 3.746710 1.442451 2.423595 3.574491 1.535635 0.000000 4.469408 6.815109 2.834230 2.806689 4.717506 4.086005 1.434549 3.087563 3.159830 4.849364 1.519859 2.520915 0.000000 2.721312 4.527936 4.158748 4.987721 5.982197 4.428921 2.875940 2.961020 3.809425 4.311829 1.508792 2.504568 2.540598 0.000000 1.735390 3.973056 5.358773 6.137583 6.859999 5.037556 3.924331 3.897495 4.963021 5.104707 2.536296 3.299502 3.788576 1.394150 0.000000 3.987943 3.979416 3.634935 5.023571 5.732547 4.241890 3.175083 3.259479 3.784348 3.985367 2.533798 3.370975 2.960305 1.392700 2.370661 0.000000 5.945630 7.294479 1.357193 1.357735 2.344514 2.343833 1.333326 5.296926 5.127399 6.686562 3.611049 4.874657 2.379792 4.004512 5.094457 3.935039 0.000000 2.668005 2.689717 6.003071 7.102468 7.431747 5.434948 4.915338 4.844922 5.875590 5.577004 3.823204 4.521777 4.935910 2.438597 1.386363 2.764537 5.927308 0.000000 4.492882 2.698753 4.503901 6.148739 6.389693 4.696251 4.329674 4.334138 4.898841 4.551042 3.817500 4.569962 4.319670 2.432954 2.758437 1.384005 4.949268 2.407385 0.000000 4.857644 6.011796 5.980695 6.804999 8.452718 7.361225 5.351015 1.334902 2.184139 1.311435 3.429977 2.504083 4.198071 3.354560 4.016118 3.400655 6.246388 4.638480 4.101929 0.000000 3.958276 1.728165 5.622651 7.090431 7.203504 5.265034 5.065891 5.013512 5.833701 5.320096 4.308009 5.031685 5.132623 2.799796 2.381762 2.384251 5.848258 1.383340 1.383850 4.664406 0.000000 6.385529 7.467252 2.361056 2.343621 1.351496 1.350744 2.330563 6.617847 6.580741 7.995822 4.653396 6.073575 3.692729 4.799368 5.612083 4.748672 1.528118 6.268912 5.497587 7.488238 6.202439 0.000000 6.514453 7.261065 5.489403 6.300018 8.140678 7.543582 5.491106 2.065477 1.309225 1.346552 4.227279 3.453879 4.262961 4.468704 5.530444 4.132519 6.016105 6.200542 4.967020 2.074615 5.943242 7.435531 0.000000 2.605589 6.486083 4.622801 4.454119 5.985360 4.812117 2.576810 3.373090 4.144082 5.386899 1.092934 2.102141 2.107651 2.132421 2.668288 3.373982 3.895839 4.037409 4.539020 4.304860 4.787745 4.710894 5.233223 0.000000 2.992495 6.577913 6.065290 6.212358 7.997938 6.810921 4.515447 2.054039 3.268441 3.894343 2.160649 1.088919 3.453847 2.761505 3.084216 3.802387 5.736839 4.256482 4.805367 2.645272 4.980994 6.806811 4.097462 2.387864 0.000000 4.263860 7.773991 5.457132 5.170174 7.377416 6.653815 4.010886 2.063524 2.612649 4.178489 2.170386 1.089866 2.710834 3.451660 4.257484 4.312472 5.055484 5.541349 5.579766 3.267797 6.087636 6.311361 3.801496 2.446858 1.752282 0.000000 5.192766 6.781988 2.492327 2.966053 4.853796 4.392661 2.092774 2.840179 2.547820 4.234913 2.185938 2.817896 1.090280 2.867776 4.245602 2.809356 2.582193 5.233570 4.131644 3.857532 5.169882 4.037959 3.499971 3.045255 3.841890 3.073327 0.000000 4.974167 7.862935 3.461631 2.725388 5.064851 4.775756 2.075943 3.437169 3.364283 5.342485 2.140340 2.724228 1.092192 3.464645 4.607305 4.020903 2.813972 5.851748 5.391894 4.702783 6.162156 4.121196 4.605642 2.394730 3.670270 2.459100 1.761000 0.000000 4.867845 4.811965 2.918847 4.446450 5.330234 4.210219 2.986711 3.143900 3.270739 3.751945 2.750068 3.489643 2.649174 2.150136 3.363485 1.081548 3.481941 3.845603 2.113235 3.446599 3.350721 4.507856 3.593509 3.724685 4.171491 4.277709 2.136640 3.678157 0.000000 2.791264 2.842218 7.008220 8.026187 8.254072 6.181600 5.812891 5.710730 6.821969 6.418411 4.683312 5.300692 5.880236 3.413063 2.147476 3.845684 6.851986 1.081176 3.390116 5.434712 2.149111 7.070385 7.136964 4.724549 4.862414 6.286765 6.256226 6.738440 4.926775 0.000000 5.573804 2.858614 4.587865 6.472726 6.516892 4.988076 4.913019 4.924169 5.270365 4.761564 4.674108 5.372693 4.940320 3.405202 3.839343 2.140822 5.290845 3.390380 1.080966 4.601124 2.150251 5.815479 5.136292 5.475131 5.700226 6.345850 4.554775 6.015261 2.424484 4.288914 0.000000 4.355419 5.534389 6.612245 7.466451 8.958498 7.645666 5.780849 2.125533 3.210995 2.139900 3.690821 2.834966 4.750838 3.359295 3.632609 3.572806 6.792097 4.105406 4.045212 1.078906 4.285407 7.907829 3.132681 4.409926 2.561822 3.710274 4.586145 5.308473 3.919471 4.752251 4.658356 0.000000 6.301062 8.017072 3.311744 2.661499 2.000355 2.000583 2.633934 7.014235 7.073833 8.593811 4.840484 6.264803 3.995196 5.144219 5.815541 5.361637 2.184917 6.568951 6.165145 7.962809 6.712314 1.090568 8.044890 4.650772 6.922239 6.402531 4.570409 4.234988 5.244818 7.273890 6.614101 8.324129 0.000000 7.553704 7.970964 5.741858 6.584441 8.411855 8.034867 6.091484 3.105179 2.089702 2.139326 5.126610 4.439406 4.921325 5.384670 6.507900 4.891608 6.417598 7.127283 5.659224 3.116634 6.741090 7.859586 1.078988 6.143745 5.143544 4.668055 4.024828 5.201105 4.193242 8.089814 5.655877 4.145911 8.537251 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2291240 0.1625290 0.1277437 0 0 0 0 0 0 0 0 0 0 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 5.400829 0.000000 6.615267 7.060983 0.000000 6.890422 8.702609 2.183588 0.000000 7.856275 8.477032 2.736963 2.718557 0.000000 6.141227 6.456994 2.772020 3.544941 2.202477 0.000000 4.732500 6.727756 2.255504 2.254755 3.516769 2.760321 0.000000 4.547304 6.562143 5.262723 5.803235 7.686104 6.763143 4.457061 0.000000 5.755049 7.255110 4.843598 5.423577 7.424395 6.836574 4.559405 1.360139 0.000000 6.024735 6.413715 6.323823 7.362961 8.969365 7.997379 6.122414 2.190866 2.257440 0.000000 3.115830 6.088457 4.055077 4.269488 5.886723 4.768128 2.389963 2.511238 3.218577 4.450322 0.000000 3.578369 6.764016 5.166690 5.294557 7.238362 6.269988 3.777522 1.456846 2.461559 3.609155 1.547345 0.000000 4.527778 6.869999 2.829029 2.837004 4.752447 4.129146 1.461276 3.138074 3.201842 4.944684 1.523456 2.528427 0.000000 2.760303 4.570231 4.202435 5.040082 6.049391 4.493083 2.910435 2.954463 3.763190 4.301252 1.518952 2.527380 2.553663 0.000000 1.769288 4.009278 5.427619 6.206687 6.960703 5.143726 3.975567 3.855280 4.900503 5.019784 2.553425 3.313035 3.815245 1.400418 0.000000 4.032974 4.018281 3.668790 5.074566 5.779250 4.258153 3.198440 3.283407 3.717430 4.021160 2.547289 3.411823 2.965736 1.399749 2.380732 0.000000 6.033898 7.388629 1.375574 1.378887 2.367211 2.365022 1.335160 5.369212 5.174115 6.827664 3.625892 4.895843 2.389992 4.039929 5.152458 3.959124 0.000000 2.695801 2.720793 6.089128 7.185555 7.548527 5.544659 4.973278 4.801586 5.789751 5.466211 3.846311 4.544661 4.967553 2.451516 1.391809 2.779526 5.997350 0.000000 4.538336 2.731142 4.559104 6.214588 6.455134 4.719290 4.363636 4.341975 4.806185 4.543154 3.837662 4.613458 4.334213 2.445004 2.770235 1.390251 4.989139 2.421533 0.000000 4.773455 6.021902 6.121845 6.959143 8.608750 7.483351 5.463718 1.345202 2.209096 1.325732 3.468061 2.525153 4.283338 3.376017 3.962741 3.493283 6.374958 4.583947 4.171271 0.000000 3.991849 1.762277 5.699068 7.167567 7.301951 5.335177 5.111807 4.985124 5.728694 5.236187 4.326248 5.061243 5.153421 2.807968 2.386262 2.391077 5.906316 1.388446 1.388919 4.658216 0.000000 6.507206 7.564081 2.384814 2.365823 1.364203 1.364137 2.343394 6.696196 6.627725 8.124987 4.689820 6.117045 3.724568 4.847619 5.692083 4.769732 1.539593 6.357238 5.531123 7.615529 6.267060 0.000000 6.468508 7.127463 5.554225 6.467103 8.248962 7.585322 5.586281 2.096430 1.322348 1.360762 4.257671 3.498718 4.340985 4.428086 5.445562 4.086053 6.117139 6.080463 4.872027 2.101742 5.811989 7.523420 0.000000 2.659127 6.535697 4.626352 4.458207 6.013900 4.867375 2.572902 3.394018 4.185422 5.415026 1.092770 2.117085 2.108886 2.137123 2.689835 3.377430 3.891627 4.062132 4.551046 4.323227 4.802911 4.733335 5.275480 0.000000 2.984544 6.675366 6.094335 6.226171 8.046571 6.887794 4.537720 2.057511 3.305304 3.912728 2.169267 1.089258 3.456869 2.802826 3.112900 3.873392 5.754430 4.303492 4.886378 2.644482 5.045417 6.847436 4.134912 2.385784 0.000000 4.326001 7.834161 5.418856 5.150285 7.386378 6.700478 4.017822 2.074188 2.658933 4.211592 2.182861 1.090885 2.689711 3.473522 4.293575 4.329347 5.038351 5.580662 5.604334 3.280987 6.115794 6.329215 3.852058 2.492072 1.766336 0.000000 5.239218 6.801692 2.440346 2.995359 4.848305 4.370506 2.093611 2.934714 2.611997 4.384368 2.195898 2.859467 1.088064 2.864130 4.250978 2.789536 2.563616 5.237989 4.115439 3.999198 5.159593 4.025109 3.615370 3.050885 3.883448 3.077892 0.000000 5.046128 7.922056 3.421684 2.711849 5.069287 4.808632 2.081108 3.505076 3.455603 5.456101 2.156663 2.740185 1.090793 3.486123 4.645246 4.029873 2.794251 5.892280 5.408679 4.791561 6.188001 4.134698 4.723971 2.417265 3.673258 2.448892 1.772867 0.000000 4.907979 4.855878 2.916420 4.475962 5.339684 4.179936 2.983811 3.203997 3.224885 3.871830 2.751523 3.529567 2.633482 2.151032 3.370644 1.081987 3.475670 3.861258 2.124776 3.602936 3.362208 4.492163 3.604111 3.713012 4.238850 4.276792 2.099542 3.663521 0.000000 2.810527 2.867034 7.101857 8.114166 8.385862 6.310776 5.875473 5.654198 6.732757 6.275079 4.707505 5.318411 5.915446 3.426664 2.154569 3.861042 6.929405 1.081538 3.404206 5.347073 2.155988 7.172648 7.001335 4.754613 4.899842 6.330774 6.263537 6.784537 4.942793 0.000000 5.620502 2.879294 4.641232 6.541693 6.571102 4.981131 4.945213 4.953285 5.182174 4.793696 4.698675 5.425951 4.957210 3.421160 3.852493 2.151970 5.328395 3.402874 1.082271 4.710601 2.153982 5.835254 5.053332 5.488639 5.792563 6.371572 4.541458 6.031537 2.447023 4.300407 0.000000 4.249778 5.636047 6.783387 7.614127 9.135153 7.803954 5.898861 2.132104 3.236099 2.154636 3.734741 2.848548 4.835997 3.424728 3.611525 3.737904 6.930990 4.104185 4.211503 1.078894 4.366924 8.051602 3.159704 4.418148 2.548567 3.711236 4.729177 5.381991 4.130287 4.702384 4.868912 0.000000 6.401177 8.083144 3.332562 2.683698 2.013778 2.014339 2.630433 7.084425 7.136483 8.706640 4.865662 6.299115 4.027016 5.171695 5.871612 5.362839 2.189193 6.628581 6.174108 8.065360 6.747478 1.090370 8.138976 4.662036 6.943080 6.427347 4.565260 4.261271 5.216280 7.347775 6.611233 8.429109 0.000000 7.505567 7.777258 5.787281 6.767929 8.510552 8.047572 6.182775 3.137409 2.102841 2.154317 5.153230 4.486506 4.998285 5.326523 6.406587 4.807794 6.515792 6.977624 5.513033 3.144160 6.564930 7.937740 1.079525 6.188601 5.184644 4.726501 4.129509 5.330286 4.161852 7.924725 5.507814 4.173594 8.631909 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2309579 0.1569314 0.1254349 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. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2344.6689233968 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 -0.0420000583 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 2347.8036140133 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 -0.0423640537 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 2347.0068855614 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 -0.0423048556 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 2347.2693914591 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 -0.0423171907 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 2347.9628024705 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 -0.0423668136 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 2349.5115546312 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 -0.0424731716 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 2347.8688070586 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 -0.0423603595 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 2347.5350532813 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 -0.0423454957 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 2347.2886768656 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 -0.0423248437 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 2347.2200747290 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 -0.0423235066 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 2347.4820716479 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 -0.0423351639 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 2347.4040997443 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 -0.0423316931 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 2347.4452915744 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 -0.0423335265 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 2347.2553252334 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 -0.0423269486 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 2347.2464142437 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 -0.0423270096 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 2347.2882672973 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 -0.0423248632 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 2347.2432624291 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 -0.0423271291 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= 1.23D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.10D-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= 604 604 604 604 604 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.24739265845 -2061.40958207503 -0.162189416580 -2061.65888626393 -0.249304188905 -2061.67119008288 -0.012303818949 -2061.67876201880 -0.007571935916 -2061.67916110291 -0.000399084111 -2061.67920695630 -0.000045853392 -2061.67920929447 -0.000002338173 -2061.67920959518 -0.000000300712 -2061.67920964430 -0.000000049117 -2061.67920964589 -0.000000001593 -2061.67920964629 -0.000000000398 -2061.67920964641 -0.000000000118 -2061.67920964661 -0.000000000197 -2061.67920964633 0.000000000276 -2061.67920965 15 2.056109146809e+03 -9.598860389743e+03 3.114877676145e+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. -1.29781033e-01 5.25392501e-01 2.13363400e+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 -0.001866857 -0.000711810 -0.014990248 -0.007703674 0.011591078 0.006457158 -0.003922110 -0.000516366 0.013275743 0.009526533 -0.011050375 -0.002112544 0.008808762 0.000616514 0.007026238 -0.006537143 0.009176092 0.002282444 0.000992794 0.008817237 -0.005812500 -0.001754499 0.004783977 -0.010854923 0.016403632 -0.008823060 0.001603662 -0.010519896 -0.000252170 0.011484446 0.002028989 0.000675913 -0.002603632 0.000305044 -0.001489646 -0.009603202 -0.005552280 -0.012120234 0.000701120 0.001695538 -0.000589113 0.000300839 0.000287987 0.001061381 0.006411598 0.002385123 -0.002761394 0.004203220 -0.003693358 0.002582408 -0.005267847 -0.002670611 0.003247166 -0.002869930 0.001107579 -0.000201547 0.004834618 -0.011583492 0.008705706 -0.009005636 0.003721054 -0.005962816 -0.003125388 0.001598934 -0.001172074 -0.008910501 0.002497878 -0.008928406 0.015082371 0.000579485 0.000680277 0.000575782 -0.000991915 0.001013020 0.000393487 0.000927016 -0.001174981 0.000606307 0.001370963 0.002798195 0.000530604 0.002015033 0.000939802 -0.000042328 0.000762788 -0.000866442 -0.000604532 -0.000255288 0.000383054 -0.000291232 -0.000349321 0.000678381 0.001042696 0.000572765 0.000363362 -0.000524025 -0.000406437 -0.001163050 -0.000694517 0.000218987 -0.000330081 0.000500655 0.016403632 0.005614415 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.68288702241 -2061.68328706850 -0.000400046088 -2061.68328915445 -0.000002085957 -2061.68329148692 -0.000002332468 -2061.68329164493 -0.000000158005 -2061.68329166496 -0.000000020037 -2061.68329166910 -0.000000004139 -2061.68329166961 -0.000000000504 -2061.68329166963 -0.000000000023 -2061.68329166965 -0.000000000022 -2061.68329166952 0.000000000131 -2061.68329167 11 2.055418321631e+03 -9.560394615635e+03 3.096094697161e+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) PT132652.900S Wed Aug 25 16:58:12 2021 -1.17558340e-01 6.50763297e-01 2.17408757e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6832917 3.463E-9 4.937E-6 -6.7741617,-1.4423977,8.2165594,-1.8376269,-0.3448195,4.3277294 C01 [X(C13H11Cl2F4N3O1)] -0.0267035 -0.6350366 -2.181739 -0.000000570 0.000003197 0.000003457 -0.000006085 -0.000010585 0.000005308 -0.000001691 0.000001964 0.000004176 0.000001657 0.000005916 0.000000393 -0.000006021 0.000007587 0.000003039 -0.000003881 0.000003947 0.000005625 0.000005514 0.000003891 0.000006053 0.000007722 -0.000000547 -0.000006194 0.000005055 0.000001940 -0.000003685 0.000005339 -0.000006521 -0.000002660 0.000003905 0.000005424 -0.000000601 0.000001180 -0.000000705 0.000002351 -0.000002228 0.000002996 -0.000000151 -0.000000670 -0.000004088 0.000001265 -0.000004118 -0.000001729 -0.000004732 0.000000357 -0.000005612 0.000000895 -0.000005618 0.000005985 -0.000006178 -0.000003135 -0.000003050 0.000004304 -0.000004451 -0.000005391 0.000002937 0.000004195 -0.000009867 -0.000006450 -0.000009584 0.000002069 0.000009026 0.000000775 0.000011452 0.000008068 0.000003241 -0.000008609 -0.000009287 0.000000792 0.000004618 -0.000002114 0.000003828 0.000003203 -0.000005394 0.000003375 0.000002534 -0.000007908 0.000001543 0.000001496 0.000000000 0.000003871 0.000006690 -0.000003700 0.000000340 -0.000004139 0.000000041 -0.000005219 -0.000002553 0.000005071 -0.000004172 -0.000007315 0.000003771 0.000002119 -0.000005889 -0.000003771 -0.000002586 0.000009418 0.000003753 0.000005220 -0.000007726 -0.000006705 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-DEPAZ06 PAULAPLA Optimization tetraconazole CONF116 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 CONF116 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/CONF116/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 1.7693 1.7623 1.3756 1.3789 1.3642 1.3641 1.4613 1.3352 1.3601 1.4568 1.3452 1.3223 1.3257 1.3608 1.5473 1.5235 1.519 1.0928 1.0893 1.0909 1.0881 1.0908 1.4004 1.3997 1.3918 1.3903 1.082 1.5396 1.3884 1.0815 1.3889 1.0823 1.0789 1.0904 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 34 117.3727 121.7755 109.4843 128.5838 102.7917 102.9422 110.8462 111.0206 105.3222 114.1442 106.2612 108.7288 113.3876 106.9349 108.1444 109.495 110.4691 108.2295 106.3811 109.5481 108.3924 113.4099 110.0684 108.9117 121.9546 121.5055 116.4692 120.6696 116.5299 122.7987 122.4089 119.6171 117.9739 104.8857 112.6142 109.6565 112.3464 108.1903 109.0003 118.2499 120.6619 121.0881 118.7133 120.4902 120.7965 110.22 122.7975 126.9824 118.9575 119.6864 121.3561 107.658 109.0678 109.7511 108.9219 109.802 111.5514 114.5588 121.8826 123.5578 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 163.9528 41.0088 -77.7101 -58.4568 59.715 179.617 176.3029 0.4834 -76.5521 162.6664 46.3134 98.4042 -22.3773 -138.7303 -0.58 179.5058 -176.0329 4.0528 -0.2431 179.4372 0.3996 -179.6906 -0.0897 -179.7639 73.451 -167.2237 -48.1222 -54.5169 64.8084 -176.09 -172.0295 -52.7042 66.3973 173.9278 -65.5877 56.7005 -59.8218 60.6627 -177.0491 59.9985 -179.517 -57.2288 -82.5177 94.3155 151.3231 -31.8437 32.899 -150.2677 -1.7543 177.7342 -178.7384 0.7502 -177.5845 2.2967 -0.5859 179.2954 179.0694 -0.8399 -0.4389 179.6518 0.1214 -179.8977 -179.7617 0.2192 56.5328 -60.7104 177.9283 -57.3276 -174.5709 64.0679 -179.7674 62.9893 -58.3719 -179.9878 -0.0696 -0.0789 179.8393 -179.8599 0.2224 0.1592 -179.7585 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00098 0.00273 0.00299 0.00358 0.00511 0.00654 0.00885 0.00929 0.01491 0.01692 0.01730 0.02052 0.02272 0.02378 0.02469 0.02714 0.02939 0.03109 0.03657 0.04083 0.04475 0.04541 0.04829 0.05229 0.05361 0.05820 0.05950 0.06862 0.07312 0.07419 0.08443 0.09292 0.10076 0.10347 0.10890 0.11339 0.11663 0.11818 0.12358 0.12432 0.13707 0.14906 0.15055 0.15453 0.16520 0.17475 0.18260 0.18805 0.19083 0.19480 0.19834 0.20779 0.21252 0.21644 0.22584 0.23185 0.23353 0.24018 0.24570 0.24978 0.25148 0.25338 0.25634 0.27659 0.28261 0.29396 0.30787 0.32073 0.32947 0.33110 0.33976 0.34039 0.34270 0.34496 0.34792 0.34958 0.35149 0.35318 0.36215 0.36393 0.36864 0.37213 0.37374 0.38236 0.38796 0.40354 0.42684 0.43042 0.44301 0.44729 0.46475 0.48498 0.49786 0.50643 0.52097 0.55639 Angle between quadratic step and forces= 76.40 degrees. 1 2 0.00093044 0.00000041 0.00000032 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 3.34347 3.33022 2.59946 2.60572 2.57797 2.57784 2.76141 2.52309 2.57029 2.75304 2.54206 2.49888 2.50527 2.57147 2.92406 2.87891 2.87040 2.06504 2.05840 2.06147 2.05614 2.06130 2.64641 2.64514 2.63014 2.62719 2.04466 2.90941 2.62378 2.04381 2.62468 2.04519 2.03881 2.06050 2.04001 2.04854 2.12538 1.91086 2.24421 1.79405 1.79668 1.93463 1.93768 1.83822 1.99219 1.85461 1.89768 1.97899 1.86637 1.88748 1.91105 1.92805 1.88896 1.85670 1.91198 1.89180 1.97938 1.92106 1.90087 2.12851 2.12067 2.03277 2.10608 2.03383 2.14324 2.13644 2.08771 2.05903 1.83060 1.96549 1.91387 1.96081 1.88828 1.90241 2.06385 2.10595 2.11339 2.07194 2.10295 2.10830 1.92370 2.14322 2.21626 2.07620 2.08892 2.11806 1.87899 1.90359 1.91552 1.90105 1.91641 1.94694 1.99943 2.12725 2.15649 2.86152 0.71574 -1.35630 -1.02026 1.04222 3.13491 3.07707 0.00844 -1.33609 2.83906 0.80832 1.71748 -0.39056 -2.42130 -0.01012 3.13297 -3.07235 0.07074 -0.00424 3.13177 0.00697 -3.13619 -0.00157 -3.13747 1.28196 -2.91860 -0.83989 -0.95150 1.13112 -3.07335 -3.00248 -0.91986 1.15885 3.03561 -1.14472 0.98961 -1.04409 1.05876 -3.09009 1.04717 -3.13316 -0.99883 -1.44021 1.64612 2.64109 -0.55578 0.57420 -2.62267 -0.03062 3.10205 -3.11957 0.01309 -3.09943 0.04009 -0.01023 3.12929 3.12535 -0.01466 -0.00766 3.13552 0.00212 -3.13981 -3.13743 0.00383 0.98668 -1.05960 3.10543 -1.00056 -3.04684 1.11820 -3.13753 1.09937 -1.01878 -3.14138 -0.00121 -0.00138 3.13879 -3.13915 0.00388 0.00278 -3.13738 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00000 0.00007 -0.00004 -0.00001 -0.00004 -0.00002 0.00004 0.00000 -0.00003 0.00007 -0.00005 0.00003 -0.00002 -0.00001 0.00002 -0.00005 0.00002 -0.00000 0.00001 0.00005 -0.00007 0.00002 0.00001 0.00001 -0.00002 -0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00056 -0.00059 -0.00059 -0.00024 -0.00026 -0.00024 0.00006 0.00002 0.00111 0.00120 0.00120 0.00117 0.00126 0.00126 -0.00000 -0.00003 -0.00005 -0.00008 -0.00003 0.00002 -0.00001 0.00001 0.00003 -0.00002 0.00036 0.00029 0.00025 0.00039 0.00031 0.00027 0.00037 0.00029 0.00025 -0.00014 -0.00010 -0.00008 -0.00016 -0.00012 -0.00010 -0.00015 -0.00011 -0.00009 -0.00073 -0.00071 -0.00076 -0.00074 -0.00074 -0.00072 0.00012 0.00011 0.00011 0.00009 -0.00009 -0.00009 -0.00007 -0.00007 -0.00006 -0.00005 -0.00005 -0.00004 -0.00000 0.00002 0.00000 0.00002 -0.00010 -0.00009 -0.00010 -0.00007 -0.00007 -0.00007 -0.00009 -0.00009 -0.00009 -0.00001 -0.00003 -0.00002 -0.00004 0.00004 0.00005 0.00002 0.00004 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00000 0.00007 -0.00004 -0.00001 -0.00004 -0.00002 0.00004 0.00000 -0.00003 0.00007 -0.00005 0.00003 -0.00002 -0.00001 0.00002 -0.00005 0.00002 -0.00000 0.00001 0.00005 -0.00007 0.00002 0.00001 0.00001 -0.00002 -0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00056 -0.00059 -0.00059 -0.00024 -0.00026 -0.00024 0.00006 0.00002 0.00111 0.00120 0.00120 0.00117 0.00126 0.00126 -0.00000 -0.00003 -0.00005 -0.00008 -0.00003 0.00002 -0.00001 0.00001 0.00003 -0.00002 0.00036 0.00029 0.00025 0.00039 0.00031 0.00027 0.00037 0.00029 0.00025 -0.00014 -0.00010 -0.00008 -0.00016 -0.00012 -0.00010 -0.00015 -0.00011 -0.00009 -0.00073 -0.00071 -0.00076 -0.00074 -0.00074 -0.00072 0.00012 0.00011 0.00011 0.00009 -0.00009 -0.00009 -0.00007 -0.00007 -0.00006 -0.00005 -0.00005 -0.00004 -0.00000 0.00002 0.00000 0.00002 -0.00010 -0.00009 -0.00010 -0.00007 -0.00007 -0.00007 -0.00009 -0.00009 -0.00009 -0.00001 -0.00003 -0.00002 -0.00004 0.00004 0.00005 0.00002 0.00004 3.34345 3.33020 2.59948 2.60573 2.57796 2.57784 2.76143 2.52306 2.57028 2.75303 2.54206 2.49888 2.50527 2.57146 2.92405 2.87892 2.87038 2.06503 2.05841 2.06148 2.05613 2.06130 2.64640 2.64514 2.63015 2.62719 2.04466 2.90943 2.62379 2.04381 2.62469 2.04520 2.03882 2.06050 2.04001 2.04856 2.12541 1.91086 2.24419 1.79406 1.79668 1.93471 1.93764 1.83821 1.99215 1.85459 1.89771 1.97899 1.86634 1.88755 1.91099 1.92808 1.88894 1.85669 1.91200 1.89176 1.97940 1.92106 1.90088 2.12856 2.12060 2.03279 2.10609 2.03384 2.14322 2.13643 2.08770 2.05905 1.83059 1.96549 1.91385 1.96082 1.88828 1.90243 2.06386 2.10594 2.11338 2.07194 2.10295 2.10829 1.92370 2.14322 2.21626 2.07620 2.08893 2.11805 1.87899 1.90359 1.91552 1.90105 1.91641 1.94693 1.99943 2.12725 2.15649 2.86096 0.71515 -1.35689 -1.02051 1.04197 3.13467 3.07713 0.00845 -1.33497 2.84026 0.80952 1.71865 -0.38930 -2.42004 -0.01012 3.13294 -3.07241 0.07066 -0.00427 3.13179 0.00696 -3.13618 -0.00154 -3.13750 1.28232 -2.91832 -0.83964 -0.95111 1.13143 -3.07308 -3.00211 -0.91957 1.15911 3.03548 -1.14482 0.98953 -1.04424 1.05864 -3.09019 1.04703 -3.13328 -0.99892 -1.44093 1.64541 2.64032 -0.55652 0.57346 -2.62339 -0.03049 3.10216 -3.11947 0.01319 -3.09952 0.03999 -0.01029 3.12922 3.12529 -0.01471 -0.00771 3.13548 0.00212 -3.13979 -3.13743 0.00384 0.98659 -1.05969 3.10534 -1.00063 -3.04691 1.11812 -3.13762 1.09928 -1.01887 -3.14139 -0.00124 -0.00140 3.13875 -3.13911 0.00393 0.00280 -3.13734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.003600 0.000930 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.447129e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2347.2432624291 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 -0.0423271291 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.400829 0.000000 6.615267 7.060983 0.000000 6.890422 8.702609 2.183588 0.000000 7.856275 8.477032 2.736963 2.718557 0.000000 6.141227 6.456994 2.772020 3.544941 2.202477 0.000000 4.732500 6.727756 2.255504 2.254755 3.516769 2.760321 0.000000 4.547304 6.562143 5.262723 5.803235 7.686104 6.763143 4.457061 0.000000 5.755049 7.255110 4.843598 5.423577 7.424395 6.836574 4.559405 1.360139 0.000000 6.024735 6.413715 6.323823 7.362961 8.969365 7.997379 6.122414 2.190866 2.257440 0.000000 3.115830 6.088457 4.055077 4.269488 5.886723 4.768128 2.389963 2.511238 3.218577 4.450322 0.000000 3.578369 6.764016 5.166690 5.294557 7.238362 6.269988 3.777522 1.456846 2.461559 3.609155 1.547345 0.000000 4.527778 6.869999 2.829029 2.837004 4.752447 4.129146 1.461276 3.138074 3.201842 4.944684 1.523456 2.528427 0.000000 2.760303 4.570231 4.202435 5.040082 6.049391 4.493083 2.910435 2.954463 3.763190 4.301252 1.518952 2.527380 2.553663 0.000000 1.769288 4.009278 5.427619 6.206687 6.960703 5.143726 3.975567 3.855280 4.900503 5.019784 2.553425 3.313035 3.815245 1.400418 0.000000 4.032974 4.018281 3.668790 5.074566 5.779250 4.258153 3.198440 3.283407 3.717430 4.021160 2.547289 3.411823 2.965736 1.399749 2.380732 0.000000 6.033898 7.388629 1.375574 1.378887 2.367211 2.365022 1.335160 5.369212 5.174115 6.827664 3.625892 4.895843 2.389992 4.039929 5.152458 3.959124 0.000000 2.695801 2.720793 6.089128 7.185555 7.548527 5.544659 4.973278 4.801586 5.789751 5.466211 3.846311 4.544661 4.967553 2.451516 1.391809 2.779526 5.997350 0.000000 4.538336 2.731142 4.559104 6.214588 6.455134 4.719290 4.363636 4.341975 4.806185 4.543154 3.837662 4.613458 4.334213 2.445004 2.770235 1.390251 4.989139 2.421533 0.000000 4.773455 6.021902 6.121845 6.959143 8.608750 7.483351 5.463718 1.345202 2.209096 1.325732 3.468061 2.525153 4.283338 3.376017 3.962741 3.493283 6.374958 4.583947 4.171271 0.000000 3.991849 1.762277 5.699068 7.167567 7.301951 5.335177 5.111807 4.985124 5.728694 5.236187 4.326248 5.061243 5.153421 2.807968 2.386262 2.391077 5.906316 1.388446 1.388919 4.658216 0.000000 6.507206 7.564081 2.384814 2.365823 1.364203 1.364137 2.343394 6.696196 6.627725 8.124987 4.689820 6.117045 3.724568 4.847619 5.692083 4.769732 1.539593 6.357238 5.531123 7.615529 6.267060 0.000000 6.468508 7.127463 5.554225 6.467103 8.248962 7.585322 5.586281 2.096430 1.322348 1.360762 4.257671 3.498718 4.340985 4.428086 5.445562 4.086053 6.117139 6.080463 4.872027 2.101742 5.811989 7.523420 0.000000 2.659127 6.535697 4.626352 4.458207 6.013900 4.867375 2.572902 3.394018 4.185422 5.415026 1.092770 2.117085 2.108886 2.137123 2.689835 3.377430 3.891627 4.062132 4.551046 4.323227 4.802911 4.733335 5.275480 0.000000 2.984544 6.675366 6.094335 6.226171 8.046571 6.887794 4.537720 2.057511 3.305304 3.912728 2.169267 1.089258 3.456869 2.802826 3.112900 3.873392 5.754430 4.303492 4.886378 2.644482 5.045417 6.847436 4.134912 2.385784 0.000000 4.326001 7.834161 5.418856 5.150285 7.386378 6.700478 4.017822 2.074188 2.658933 4.211592 2.182861 1.090885 2.689711 3.473522 4.293575 4.329347 5.038351 5.580662 5.604334 3.280987 6.115794 6.329215 3.852058 2.492072 1.766336 0.000000 5.239218 6.801692 2.440346 2.995359 4.848305 4.370506 2.093611 2.934714 2.611997 4.384368 2.195898 2.859467 1.088064 2.864130 4.250978 2.789536 2.563616 5.237989 4.115439 3.999198 5.159593 4.025109 3.615370 3.050885 3.883448 3.077892 0.000000 5.046128 7.922056 3.421684 2.711849 5.069287 4.808632 2.081108 3.505076 3.455603 5.456101 2.156663 2.740185 1.090793 3.486123 4.645246 4.029873 2.794251 5.892280 5.408679 4.791561 6.188001 4.134698 4.723971 2.417265 3.673258 2.448892 1.772867 0.000000 4.907979 4.855878 2.916420 4.475962 5.339684 4.179936 2.983811 3.203997 3.224885 3.871830 2.751523 3.529567 2.633482 2.151032 3.370644 1.081987 3.475670 3.861258 2.124776 3.602936 3.362208 4.492163 3.604111 3.713012 4.238850 4.276792 2.099542 3.663521 0.000000 2.810527 2.867034 7.101857 8.114166 8.385862 6.310776 5.875473 5.654198 6.732757 6.275079 4.707505 5.318411 5.915446 3.426664 2.154569 3.861042 6.929405 1.081538 3.404206 5.347073 2.155988 7.172648 7.001335 4.754613 4.899842 6.330774 6.263537 6.784537 4.942793 0.000000 5.620502 2.879294 4.641232 6.541693 6.571102 4.981131 4.945213 4.953285 5.182174 4.793696 4.698675 5.425951 4.957210 3.421160 3.852493 2.151970 5.328395 3.402874 1.082271 4.710601 2.153982 5.835254 5.053332 5.488639 5.792563 6.371572 4.541458 6.031537 2.447023 4.300407 0.000000 4.249778 5.636047 6.783387 7.614127 9.135153 7.803954 5.898861 2.132104 3.236099 2.154636 3.734741 2.848548 4.835997 3.424728 3.611525 3.737904 6.930990 4.104185 4.211503 1.078894 4.366924 8.051602 3.159704 4.418148 2.548567 3.711236 4.729177 5.381991 4.130287 4.702384 4.868912 0.000000 6.401177 8.083144 3.332562 2.683698 2.013778 2.014339 2.630433 7.084425 7.136483 8.706640 4.865662 6.299115 4.027016 5.171695 5.871612 5.362839 2.189193 6.628581 6.174108 8.065360 6.747478 1.090370 8.138976 4.662036 6.943080 6.427347 4.565260 4.261271 5.216280 7.347775 6.611233 8.429109 0.000000 7.505567 7.777258 5.787281 6.767929 8.510552 8.047572 6.182775 3.137409 2.102841 2.154317 5.153230 4.486506 4.998285 5.326523 6.406587 4.807794 6.515792 6.977624 5.513033 3.144160 6.564930 7.937740 1.079525 6.188601 5.184644 4.726501 4.129509 5.330286 4.161852 7.924725 5.507814 4.173594 8.631909 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2309579 0.1569314 0.1254349 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= 1.23D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.10D-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= 604 604 604 604 604 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68329166952 -2061.68329167 1 2.055418322035e+03 -9.560394615015e+03 3.096094696137e+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= 2.13D+02 5.96D+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= 3.94D+01 1.29D+00. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 3.32D-01 5.39D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 1.80D-03 3.00D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 5.39D-06 2.03D-04. 100 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 1.04D-08 7.42D-06. 50 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 1.67D-11 3.74D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 1.97D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 663 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.647 43.024 249.866 2.604 9.485 283.142 279.913 55.266 272.650 0.108 10.288 335.366 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT79612.200S Wed Aug 25 17:53:39 2021 -1.17558271e-01 6.50763356e-01 2.17408740e+00 2.47647244e+02 4.30244839e+01 2.49866220e+02 2.60385400e+00 9.48495691e+00 2.83141837e+02 -11.6119 -8.9585 -0.0018 -0.0015 0.0019 8.6615 15.2185 20.8473 24.3407 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 14.2036 20.1375 23.7894 33.6329 35.9855 52.8607 67.7092 88.1894 101.5904 123.3430 144.8722 168.7488 174.3298 195.9534 205.0543 241.9435 253.9229 291.5882 328.1719 357.5537 370.5237 393.5999 397.1559 405.2814 437.8551 460.1377 510.5869 531.8986 556.4006 571.5110 585.2011 608.5768 633.7422 657.6283 686.3382 693.8237 722.8899 755.8763 776.0814 814.5738 826.8396 842.9772 881.5090 881.9087 903.2310 921.9069 948.4875 963.9915 977.2107 989.3979 1012.1781 1023.6422 1039.5940 1057.4255 1060.3790 1093.6953 1112.7644 1120.5570 1143.6349 1173.6711 1176.7212 1203.2966 1226.8308 1242.9650 1259.9776 1274.8782 1286.6810 1293.0201 1298.6811 1320.2042 1341.3151 1365.6739 1374.2536 1397.4011 1406.0635 1412.6430 1427.2604 1451.4525 1476.1690 1482.7981 1501.3461 1529.6689 1531.3652 1595.9205 1623.6642 3071.3035 3084.8674 3087.4678 3137.5627 3140.6805 3148.8250 3199.8022 3211.4528 3213.0803 3246.5801 3259.1286 11.3008 10.8091 8.4297 10.3774 10.7064 7.4392 10.9360 8.3489 7.1559 9.8491 12.2687 5.5524 6.7992 7.5369 9.4393 11.3813 5.0191 6.7736 6.0879 11.0015 3.8246 4.6929 6.0633 8.4791 3.9138 3.5099 7.3711 8.5056 5.4476 5.2393 9.4087 4.7135 5.0109 4.0481 3.9471 5.0592 4.1790 6.9676 3.6492 5.5307 3.4655 1.8694 1.4494 1.4416 1.4158 2.2029 6.7348 6.2377 1.5439 2.2669 10.8081 3.9067 2.6655 3.7680 5.8196 6.7351 2.5467 2.9172 1.9738 3.0637 1.9092 2.0275 1.7583 2.4346 1.5604 2.2921 1.7574 2.0477 1.8575 1.9171 2.2744 1.1520 2.2258 1.7432 1.5573 1.8347 1.8680 1.6110 2.5206 1.3055 2.2040 1.1343 3.5364 6.4485 6.2489 1.0823 1.0622 1.0604 1.0901 1.1066 1.1075 1.0890 1.0937 1.0949 1.0965 1.1005 0.0013 0.0026 0.0028 0.0069 0.0082 0.0122 0.0295 0.0383 0.0435 0.0883 0.1517 0.0932 0.1217 0.1705 0.2338 0.3925 0.1907 0.3393 0.3863 0.8287 0.3094 0.4284 0.5635 0.8206 0.4421 0.4378 1.1322 1.4178 0.9936 1.0083 1.8984 1.0286 1.1857 1.0315 1.0955 1.4349 1.2867 2.3455 1.2950 2.1622 1.3959 0.7827 0.6636 0.6606 0.6805 1.1031 3.5698 3.4152 0.8686 1.3075 6.5240 2.4119 1.6973 2.4823 3.8554 4.7466 1.8580 2.1582 1.5210 2.4865 1.5576 1.7296 1.5592 2.2161 1.4595 2.1950 1.7142 2.0171 1.8458 1.9687 2.4109 1.2659 2.4767 2.0056 1.8140 2.1571 2.2420 1.9997 3.2361 1.6912 2.9270 1.5637 4.8861 9.6768 9.7061 6.0151 5.9555 5.9557 6.3227 6.4313 6.4697 6.5693 6.6458 6.6600 6.8094 6.8873 2.3534 0.5130 0.5339 2.5181 0.3770 1.8167 0.6261 1.0211 1.7956 2.2835 0.6277 2.2961 0.9396 6.1492 1.8483 3.7223 3.3833 10.9096 0.8269 7.3804 14.4377 4.2009 10.7153 6.2513 1.0714 9.5928 7.2646 16.4185 14.8248 3.3220 2.1377 25.9846 20.0323 19.9670 23.6362 29.2531 13.2022 86.0970 79.0013 29.3252 101.5515 23.2974 42.4083 7.5109 9.9998 13.1134 12.7086 63.5847 12.8885 53.6936 392.4634 31.5127 20.0780 211.1613 192.8361 147.8804 15.5798 45.6667 80.8666 496.0719 62.1410 123.2593 44.5031 26.1973 20.1884 196.5191 36.3306 19.7092 2.0102 8.8372 5.7284 2.9010 38.4660 25.0151 7.0674 20.6557 7.1620 9.6871 27.8122 12.4255 117.3118 23.4347 98.2558 30.2638 58.6365 1.8128 9.7641 32.2560 7.2887 3.3512 12.2416 0.6776 2.2316 1.0213 1.0937 4.2897 0.20 -0.14 0.01 0.13 0.02 -0.07 -0.16 -0.21 0.01 -0.04 -0.01 -0.19 -0.12 -0.13 0.04 -0.10 -0.06 0.33 -0.01 0.06 0.07 -0.04 0.06 -0.01 -0.03 -0.04 -0.08 -0.10 0.08 0.04 -0.01 0.08 -0.01 -0.01 0.08 -0.02 0.00 0.07 0.02 0.00 0.08 -0.03 0.11 -0.02 -0.02 -0.08 0.18 -0.05 -0.06 -0.04 0.00 0.15 -0.04 -0.03 -0.04 0.17 -0.07 -0.08 0.13 0.05 0.08 0.05 -0.06 -0.06 -0.01 0.12 -0.07 -0.02 -0.05 -0.03 0.08 -0.01 -0.00 0.08 -0.00 -0.01 0.09 -0.03 0.04 0.04 0.01 -0.00 0.07 0.01 -0.17 0.27 -0.06 0.24 -0.13 -0.03 -0.10 0.24 -0.08 -0.10 0.22 0.11 0.03 0.12 0.12 -0.07 -0.09 -0.08 -0.03 -0.01 0.03 0.21 -0.15 0.05 -0.13 0.09 0.01 -0.02 -0.06 0.01 -0.20 -0.08 -0.15 -0.25 0.02 -0.12 -0.06 0.03 0.04 0.03 0.07 -0.01 0.07 0.19 0.12 0.20 0.07 -0.14 -0.05 0.04 0.05 -0.07 0.03 0.02 -0.04 0.05 0.07 -0.01 0.01 0.04 0.01 -0.02 0.04 0.02 0.00 0.04 -0.09 0.01 -0.01 0.08 -0.07 0.04 0.08 -0.04 0.05 0.11 -0.00 -0.16 0.12 -0.08 0.04 -0.17 -0.05 -0.10 0.18 0.19 0.03 -0.07 0.05 0.05 -0.12 -0.00 -0.05 -0.11 0.02 0.08 -0.04 0.08 0.08 -0.04 0.03 0.09 -0.01 0.03 0.05 0.10 -0.10 0.04 0.11 -0.05 0.05 0.09 -0.10 -0.28 -0.14 -0.12 -0.12 0.23 0.28 0.10 -0.02 -0.04 -0.01 -0.10 -0.04 0.02 -0.08 -0.15 -0.06 -0.09 0.12 -0.20 0.07 0.10 0.01 0.17 -0.01 0.23 0.01 0.00 -0.02 0.03 0.01 0.02 0.05 0.19 0.16 0.16 0.10 -0.06 -0.02 -0.06 -0.03 -0.04 -0.08 0.02 -0.04 -0.03 -0.05 -0.03 -0.06 -0.02 -0.04 -0.05 -0.01 -0.04 -0.08 -0.02 -0.02 0.02 -0.06 -0.06 -0.04 0.00 -0.06 -0.08 -0.01 0.10 -0.03 -0.11 -0.07 -0.05 0.00 0.11 0.10 0.06 0.13 0.23 0.11 0.01 -0.08 -0.04 -0.07 -0.13 -0.04 -0.06 -0.10 0.11 -0.07 -0.06 -0.06 -0.07 0.00 -0.08 -0.03 -0.10 -0.03 -0.06 -0.03 0.01 -0.06 -0.09 -0.01 0.10 -0.16 -0.24 0.17 0.25 0.06 0.17 0.37 0.19 0.22 -0.14 0.04 -0.08 -0.07 0.08 0.18 0.07 0.01 0.00 -0.04 0.20 0.08 0.00 0.25 -0.01 0.01 -0.17 -0.08 -0.02 -0.09 -0.02 0.06 -0.07 0.00 0.10 -0.03 0.00 0.17 -0.07 -0.05 0.02 -0.10 -0.04 0.01 -0.08 -0.06 -0.01 -0.13 -0.06 0.00 -0.06 0.05 -0.07 0.00 -0.18 0.05 -0.08 0.01 -0.00 0.04 0.05 -0.09 0.05 -0.19 0.03 -0.04 -0.02 0.11 -0.09 -0.07 -0.04 0.03 -0.06 -0.03 0.06 0.01 0.16 -0.03 -0.02 0.03 -0.10 -0.05 -0.01 -0.09 -0.05 -0.00 -0.04 -0.07 -0.05 -0.14 -0.05 0.01 -0.17 -0.25 0.09 -0.12 0.14 -0.14 0.10 -0.28 0.06 -0.05 -0.03 0.09 -0.13 -0.24 -0.12 0.09 0.03 0.21 -0.00 0.12 -0.16 0.09 -0.15 0.17 -0.04 -0.10 0.09 0.06 -0.03 0.06 0.03 -0.05 0.09 -0.11 -0.02 0.06 -0.01 0.00 0.03 0.10 0.02 -0.07 -0.07 0.08 -0.08 -0.04 0.20 -0.27 -0.23 -0.02 0.01 0.08 -0.06 -0.01 -0.01 -0.01 0.02 0.12 0.01 -0.01 0.08 0.04 -0.05 0.07 -0.03 0.06 0.06 -0.03 0.06 0.04 0.01 -0.01 0.04 -0.07 0.10 0.03 0.09 -0.18 -0.19 -0.06 0.08 0.02 -0.01 0.06 -0.04 0.18 -0.20 -0.13 -0.07 0.05 0.10 -0.10 -0.01 -0.07 -0.11 0.02 -0.01 0.00 0.05 0.13 -0.03 0.01 0.15 -0.05 0.09 0.07 0.02 -0.03 0.02 -0.11 0.17 0.02 0.07 -0.20 -0.24 0.06 0.03 -0.06 0.25 -0.24 -0.13 -0.08 -0.03 0.03 0.07 -0.07 0.01 -0.10 -0.04 -0.00 -0.13 0.03 -0.02 0.07 0.16 -0.02 0.15 -0.04 -0.12 -0.05 -0.10 0.01 0.07 0.04 -0.02 0.18 -0.21 -0.11 0.05 0.17 0.02 -0.05 -0.01 0.05 0.03 0.05 0.01 -0.02 -0.07 0.08 -0.08 0.02 0.04 -0.06 -0.01 0.03 -0.10 0.07 0.03 -0.06 -0.03 -0.01 -0.02 -0.03 0.02 -0.07 0.05 0.02 -0.00 0.27 0.06 -0.02 -0.01 0.02 0.05 0.02 -0.05 0.16 -0.12 -0.09 -0.09 -0.01 0.06 0.00 0.12 -0.01 0.07 0.02 -0.00 -0.00 -0.01 0.10 0.01 -0.11 0.12 -0.13 0.11 0.04 0.01 -0.07 0.02 -0.08 0.08 0.01 -0.10 0.49 0.15 0.03 -0.00 -0.05 0.23 -0.28 -0.15 -0.01 0.04 0.02 0.08 0.06 -0.03 -0.15 -0.20 -0.06 -0.08 -0.05 -0.20 0.15 0.05 0.37 0.06 -0.06 -0.32 -0.05 -0.01 -0.01 -0.02 0.02 0.05 -0.08 0.14 0.08 0.03 -0.22 -0.03 0.01 0.05 0.05 0.01 0.06 0.05 0.01 0.03 0.04 0.00 0.06 0.04 0.01 0.05 0.02 0.01 0.09 0.03 -0.08 -0.07 -0.06 0.03 0.05 0.00 0.03 0.09 0.02 0.05 -0.19 -0.02 0.04 0.07 0.00 -0.09 -0.06 0.03 -0.05 -0.01 0.03 0.00 0.05 0.05 0.03 0.07 0.08 0.02 0.07 0.01 0.01 0.07 0.05 0.05 -0.01 0.06 -0.00 0.11 0.04 0.03 0.03 -0.01 0.03 0.11 0.01 0.11 -0.32 -0.05 -0.41 -0.15 0.10 -0.08 0.03 0.05 0.02 -0.03 -0.01 -0.11 0.05 -0.01 -0.15 -0.02 0.05 0.10 0.03 -0.16 0.02 -0.01 0.15 -0.10 0.09 -0.15 0.12 0.16 0.16 -0.02 -0.08 -0.06 0.05 -0.15 -0.04 -0.05 0.24 0.01 0.01 -0.03 -0.01 -0.09 -0.10 -0.04 0.00 0.06 0.02 0.09 -0.09 0.01 0.05 -0.06 0.00 0.17 -0.18 0.03 0.01 0.06 0.02 0.01 -0.03 0.00 0.16 -0.17 0.03 -0.08 0.16 -0.02 0.04 -0.07 0.01 -0.07 0.01 0.02 0.03 0.04 -0.01 0.01 0.01 0.01 -0.13 -0.18 -0.11 -0.17 -0.08 0.04 0.01 -0.03 -0.00 -0.10 0.16 -0.02 0.22 -0.23 0.03 -0.05 0.03 -0.01 0.20 -0.22 0.05 -0.15 0.26 -0.02 -0.20 -0.08 0.05 0.09 0.03 0.00 0.00 -0.03 0.05 0.00 0.07 -0.01 -0.07 -0.05 0.09 -0.03 -0.08 0.08 0.02 0.08 -0.13 0.14 -0.11 -0.03 -0.00 -0.12 0.10 -0.01 -0.03 -0.17 -0.11 0.15 -0.13 -0.15 0.13 -0.05 -0.01 0.02 0.04 0.01 0.05 -0.14 0.06 -0.06 0.14 0.03 -0.01 0.06 0.03 -0.01 0.05 0.07 -0.02 0.06 -0.02 -0.09 0.07 0.03 -0.01 0.03 0.08 -0.01 0.05 -0.03 -0.03 -0.12 0.05 0.01 0.03 0.08 -0.06 -0.04 -0.19 0.23 -0.06 -0.12 0.10 0.08 0.01 0.12 -0.12 0.01 0.08 -0.22 0.13 -0.00 0.15 0.08 -0.12 0.20 0.08 -0.02 0.08 0.01 -0.00 0.01 0.10 -0.01 0.05 0.03 -0.14 -0.13 0.17 -0.10 -0.07 -0.29 0.38 -0.01 0.00 0.06 -0.09 -0.01 -0.14 0.07 -0.16 -0.02 0.20 0.21 -0.05 -0.04 0.03 0.04 -0.08 0.04 0.02 -0.09 0.21 0.10 0.33 0.01 0.01 0.02 -0.02 0.05 0.03 0.01 -0.07 0.01 0.01 -0.04 -0.05 0.03 -0.02 -0.00 0.05 -0.01 0.05 -0.04 0.03 -0.11 -0.03 0.03 -0.09 -0.19 0.10 -0.14 0.08 -0.00 0.14 -0.05 0.02 -0.05 -0.24 0.11 -0.12 0.02 -0.07 0.01 -0.12 0.03 -0.06 0.07 -0.03 -0.01 -0.03 0.01 0.02 -0.03 -0.09 -0.06 0.04 -0.03 0.01 0.05 -0.04 0.00 0.13 -0.17 -0.00 -0.09 0.12 -0.01 -0.24 0.13 -0.18 0.02 -0.00 -0.01 -0.34 0.15 -0.13 0.05 -0.12 0.00 0.12 -0.16 -0.04 -0.05 0.03 0.03 0.26 0.20 -0.13 -0.06 0.01 0.03 -0.14 -0.04 0.09 -0.21 -0.05 0.17 -0.08 0.17 -0.07 0.07 -0.11 -0.01 -0.17 -0.10 0.05 -0.09 0.05 0.12 0.00 -0.05 0.13 0.05 -0.05 0.01 -0.04 0.02 -0.07 -0.09 -0.04 0.08 -0.03 0.01 0.01 0.05 0.03 -0.16 0.08 0.06 -0.12 0.13 -0.08 -0.14 -0.15 -0.08 0.09 0.06 0.04 -0.05 0.14 -0.14 -0.07 -0.05 0.04 0.05 0.07 -0.04 -0.04 -0.04 -0.03 0.01 0.08 -0.10 0.06 -0.03 -0.07 -0.10 -0.09 -0.16 0.05 -0.14 -0.07 0.18 0.05 0.02 0.01 0.01 -0.05 0.06 0.16 -0.13 -0.16 0.04 0.09 -0.02 0.18 -0.24 -0.05 -0.11 0.09 0.03 0.03 -0.06 -0.02 0.17 -0.18 0.04 -0.05 0.16 0.00 0.02 0.06 -0.02 0.05 -0.01 -0.03 0.03 -0.03 -0.00 0.02 -0.02 -0.01 0.03 -0.04 0.00 0.00 -0.00 -0.04 -0.09 -0.16 -0.02 -0.01 -0.13 0.08 -0.00 0.09 -0.05 0.01 -0.04 0.02 -0.15 -0.15 0.01 -0.00 0.01 0.01 0.05 -0.05 0.03 0.12 -0.08 0.06 -0.08 0.10 -0.00 0.02 -0.01 -0.02 0.18 -0.14 0.07 -0.13 0.14 -0.01 -0.09 -0.04 -0.09 0.05 -0.00 0.04 0.02 -0.02 -0.01 0.04 0.03 0.06 0.03 -0.02 0.02 -0.18 -0.29 -0.07 -0.30 -0.09 0.09 -0.02 0.03 0.02 0.00 -0.01 0.02 -0.18 0.19 -0.01 0.26 -0.21 0.08 -0.29 0.28 -0.05 -0.15 -0.03 -0.18 0.02 -0.00 -0.01 0.12 0.09 0.12 -0.12 0.01 -0.07 -0.14 0.03 0.01 -0.04 0.01 0.02 -0.03 0.03 0.01 -0.02 0.02 0.01 -0.03 0.03 -0.00 -0.01 -0.00 0.03 0.08 0.14 0.03 0.02 0.11 -0.06 0.01 -0.09 0.05 -0.00 0.03 -0.02 0.13 0.12 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.02 0.16 -0.14 0.00 -0.03 0.01 -0.04 -0.02 0.01 0.02 0.31 -0.27 0.04 0.01 -0.04 -0.02 0.08 0.03 0.09 0.16 -0.17 0.01 -0.02 0.02 0.01 -0.03 -0.03 -0.04 -0.02 0.02 -0.02 0.15 0.24 0.06 0.26 0.07 -0.06 0.01 -0.02 -0.01 0.01 0.00 -0.02 -0.13 0.09 -0.07 0.40 -0.35 0.07 -0.10 0.06 -0.05 0.14 0.02 0.16 -0.02 0.00 0.01 -0.10 -0.08 -0.09 -0.07 -0.08 0.04 -0.01 0.04 -0.02 0.05 -0.04 0.01 0.20 -0.18 -0.01 0.01 0.07 -0.08 0.15 -0.15 -0.01 0.02 0.13 0.01 -0.18 0.19 0.10 -0.07 0.06 0.10 0.04 -0.05 -0.10 -0.06 0.12 -0.06 -0.14 0.08 0.05 -0.08 0.10 -0.18 -0.06 0.06 0.02 -0.02 0.02 0.03 0.00 -0.01 0.04 0.02 -0.04 0.01 0.03 -0.02 0.02 0.08 -0.06 0.05 -0.12 0.12 -0.02 0.05 -0.04 0.03 0.03 -0.06 -0.02 0.06 -0.09 -0.02 0.02 0.15 -0.06 -0.13 -0.04 0.04 -0.18 0.07 0.14 -0.12 -0.08 -0.23 -0.10 0.22 -0.33 -0.00 -0.01 0.03 0.03 -0.03 0.02 0.13 -0.09 0.06 -0.19 0.20 -0.04 0.10 -0.05 -0.03 0.18 -0.22 -0.06 -0.12 -0.17 -0.12 -0.06 -0.00 0.31 0.04 0.02 -0.06 -0.02 -0.01 -0.01 0.02 -0.03 0.02 0.03 -0.04 0.02 -0.03 -0.02 -0.07 -0.06 -0.05 0.00 -0.02 -0.05 0.04 -0.00 0.04 -0.03 0.03 0.04 0.04 -0.08 -0.03 0.02 0.09 0.08 0.18 0.10 0.07 -0.06 0.08 0.07 -0.10 0.11 0.10 -0.08 -0.01 -0.01 -0.05 0.09 0.12 -0.13 0.09 0.11 -0.12 -0.06 -0.00 -0.04 0.09 0.12 -0.10 -0.00 -0.01 -0.01 0.02 0.00 0.02 -0.07 -0.00 0.05 -0.10 -0.13 -0.03 -0.19 0.02 0.07 0.16 0.32 0.24 0.14 -0.10 0.39 0.12 0.12 -0.04 0.08 0.12 -0.15 0.09 0.13 -0.12 -0.09 0.01 -0.08 -0.02 0.04 -0.00 0.07 0.01 0.04 0.04 0.04 -0.01 -0.03 -0.04 -0.04 -0.24 0.48 -0.09 0.15 -0.18 -0.06 0.05 -0.05 0.17 0.16 -0.24 0.17 -0.02 0.02 -0.07 0.06 -0.01 -0.02 0.02 0.01 -0.04 -0.01 -0.00 0.03 -0.03 -0.03 0.05 0.03 0.01 -0.00 0.00 0.03 0.14 -0.02 -0.02 -0.00 -0.01 -0.02 -0.01 -0.02 -0.02 -0.00 -0.09 0.03 -0.18 -0.02 -0.03 0.00 -0.03 -0.03 0.00 0.04 -0.01 0.02 -0.03 -0.04 -0.00 -0.09 0.02 -0.05 -0.02 0.01 -0.01 -0.09 -0.05 0.05 0.01 0.08 -0.00 0.06 0.00 -0.02 0.01 0.23 0.20 0.00 -0.08 0.30 -0.02 -0.02 0.00 -0.02 -0.03 0.01 -0.03 -0.02 0.00 0.07 -0.02 0.05 -0.21 0.34 0.02 -0.06 0.02 -0.02 0.05 0.05 0.00 -0.04 -0.03 -0.05 0.07 -0.01 -0.03 -0.01 0.09 -0.06 0.10 -0.18 -0.02 0.00 0.06 -0.03 0.06 -0.08 0.01 -0.12 0.14 0.05 -0.07 0.07 0.04 0.01 -0.03 -0.08 -0.08 0.00 0.04 -0.08 0.06 0.02 0.07 -0.03 0.27 -0.07 0.02 -0.01 -0.04 -0.01 -0.01 -0.04 -0.00 -0.00 0.08 0.01 -0.02 -0.02 -0.05 0.01 0.01 -0.06 0.02 -0.09 0.09 -0.02 -0.00 -0.07 0.01 0.09 -0.01 -0.03 0.02 -0.04 -0.04 -0.24 -0.01 0.07 -0.07 0.05 0.03 -0.07 0.03 0.04 0.19 0.24 0.34 0.06 -0.21 0.53 -0.03 0.01 0.01 -0.01 -0.04 0.03 0.04 -0.09 0.03 -0.13 0.14 -0.04 0.08 -0.01 -0.03 0.09 -0.13 -0.06 0.03 0.03 -0.02 -0.05 -0.08 -0.05 0.19 -0.16 -0.07 0.14 -0.13 -0.04 -0.13 0.27 -0.01 -0.05 -0.00 0.01 -0.04 0.10 -0.08 0.07 -0.03 -0.03 0.03 -0.01 -0.05 -0.01 0.00 0.04 -0.02 0.01 0.09 -0.00 0.02 0.02 0.03 0.14 0.24 0.01 -0.00 0.02 -0.01 -0.02 -0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.01 -0.04 -0.02 0.02 0.05 -0.02 0.02 -0.05 -0.04 -0.01 -0.10 0.02 0.05 -0.02 0.01 -0.01 -0.11 -0.02 0.10 -0.04 0.07 -0.02 -0.01 0.03 0.02 0.09 0.45 0.32 0.02 -0.05 0.52 -0.01 -0.00 0.03 -0.03 -0.02 0.02 -0.03 0.00 0.01 0.08 -0.03 0.05 -0.07 -0.03 0.04 -0.06 0.03 -0.01 -0.03 0.00 0.01 0.03 -0.05 -0.02 -0.02 0.01 -0.00 -0.05 0.01 0.03 -0.02 0.02 0.01 -0.00 -0.03 0.00 -0.00 -0.00 -0.01 -0.03 0.19 0.04 -0.04 0.13 -0.03 -0.00 -0.06 -0.04 0.09 -0.02 -0.02 -0.03 -0.06 -0.03 0.07 0.04 0.00 0.25 -0.19 0.06 0.16 -0.11 0.04 0.18 -0.17 0.04 -0.02 -0.01 -0.00 -0.02 0.02 0.01 -0.19 0.13 -0.02 -0.02 0.12 0.03 -0.20 0.13 -0.03 -0.02 -0.01 0.00 -0.01 -0.05 -0.08 0.09 0.10 0.01 -0.07 -0.21 -0.12 -0.10 -0.12 0.18 0.08 0.05 0.00 0.08 0.02 0.02 0.27 -0.27 0.05 -0.02 0.04 0.03 -0.33 0.24 -0.06 -0.03 0.18 0.08 -0.03 -0.00 0.00 -0.00 -0.17 -0.14 -0.01 -0.01 -0.00 -0.11 -0.16 -0.10 0.06 -0.02 0.03 -0.18 0.22 0.06 -0.03 -0.23 -0.06 0.17 -0.24 -0.10 -0.01 0.26 0.05 0.06 -0.12 -0.03 0.05 -0.09 -0.01 -0.00 0.04 0.05 0.07 0.20 0.07 -0.01 0.11 0.05 0.02 0.31 -0.01 0.08 0.10 0.07 0.05 0.05 -0.01 0.01 0.02 0.07 -0.03 0.06 0.05 0.03 0.03 -0.02 -0.02 0.01 0.05 0.05 -0.08 0.00 -0.06 -0.05 -0.03 -0.00 -0.10 -0.02 -0.00 0.03 0.04 0.15 0.19 0.05 -0.03 0.10 0.03 -0.10 0.20 -0.01 -0.02 0.23 -0.03 0.03 0.34 -0.07 -0.00 -0.01 0.02 0.05 0.07 0.05 0.03 0.08 0.04 0.07 -0.12 -0.00 -0.00 -0.13 -0.02 -0.03 0.10 0.07 -0.02 -0.01 0.02 -0.05 -0.08 -0.06 -0.06 0.01 0.00 0.01 -0.06 0.02 0.02 0.06 0.02 -0.05 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 0.08 -0.01 0.14 0.13 -0.02 0.12 -0.01 -0.04 0.06 0.05 0.03 0.05 0.04 0.00 0.03 -0.01 0.02 0.00 -0.03 -0.01 0.03 0.03 -0.00 -0.02 0.01 0.02 -0.11 -0.02 -0.07 -0.04 -0.01 -0.01 0.01 0.03 0.00 0.06 0.00 0.05 0.11 0.10 -0.01 0.33 0.32 0.29 0.31 0.21 -0.39 0.13 -0.02 -0.04 0.19 -0.05 -0.05 0.04 -0.05 -0.01 0.05 0.04 0.04 -0.02 0.04 0.01 -0.19 -0.01 -0.17 0.01 0.04 0.00 0.16 0.03 0.10 0.06 0.06 -0.04 -0.06 -0.07 0.04 0.00 -0.02 0.00 0.05 -0.03 -0.01 0.04 -0.03 -0.01 0.01 0.05 -0.00 -0.03 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.09 -0.02 0.17 -0.02 0.08 0.04 -0.17 -0.09 -0.05 -0.02 -0.05 0.16 -0.05 -0.11 0.01 0.09 0.03 0.17 0.00 0.00 -0.00 -0.00 -0.05 -0.14 0.09 0.15 -0.04 -0.00 0.01 -0.01 0.02 0.08 -0.17 0.03 0.02 -0.00 -0.01 0.01 -0.01 -0.03 0.09 0.19 -0.02 0.24 0.09 0.07 0.08 -0.08 -0.35 -0.25 -0.08 -0.12 0.05 -0.28 0.14 0.05 0.26 -0.01 -0.13 -0.24 0.18 0.31 -0.05 -0.00 0.01 -0.01 0.05 0.02 -0.01 -0.01 0.01 -0.01 -0.03 0.03 0.22 -0.09 -0.10 -0.05 -0.10 -0.03 0.01 0.02 -0.08 0.07 0.08 -0.02 -0.01 -0.02 0.11 0.02 -0.04 -0.03 -0.06 0.06 0.03 -0.01 0.03 0.03 -0.05 -0.01 -0.03 0.04 0.05 0.03 -0.06 -0.10 -0.11 0.00 0.06 0.05 -0.03 0.02 0.04 -0.03 0.02 0.06 0.03 -0.03 0.08 -0.06 -0.01 -0.02 -0.01 0.07 0.08 -0.11 0.10 0.01 -0.13 0.06 0.00 0.04 0.10 -0.02 -0.13 0.06 0.04 -0.02 -0.03 -0.00 -0.02 0.06 -0.00 -0.07 -0.22 -0.41 -0.25 -0.35 -0.11 0.34 0.10 0.11 -0.02 0.09 -0.01 0.03 -0.07 0.16 -0.02 0.02 0.08 -0.17 0.16 0.05 -0.13 0.10 -0.01 0.09 0.08 0.06 -0.02 -0.08 -0.01 -0.04 -0.01 0.05 0.20 -0.02 -0.01 0.03 0.18 0.10 -0.00 -0.05 0.16 -0.13 -0.17 0.10 0.04 -0.00 -0.22 -0.02 0.11 -0.01 0.12 -0.07 0.02 0.03 -0.04 0.01 0.05 0.01 0.00 -0.05 -0.01 -0.12 -0.07 0.11 -0.02 -0.05 0.01 -0.13 0.02 -0.05 -0.07 -0.05 -0.04 -0.03 0.03 0.01 -0.00 -0.07 0.02 0.02 0.02 0.05 0.01 -0.12 0.07 0.03 -0.19 -0.06 0.03 -0.03 0.09 0.05 -0.15 -0.14 -0.08 0.04 0.03 -0.01 0.00 -0.06 -0.13 -0.06 0.23 0.16 0.15 0.32 -0.05 -0.25 0.08 -0.15 0.01 -0.09 -0.07 0.03 0.04 0.06 0.02 0.02 -0.07 -0.24 0.10 0.07 -0.20 -0.11 0.05 -0.06 -0.19 -0.12 0.05 0.08 -0.03 0.01 0.01 -0.01 -0.08 -0.04 -0.05 -0.03 0.05 0.06 -0.00 -0.03 0.03 -0.06 -0.04 0.08 0.03 -0.05 -0.05 0.02 0.06 -0.09 0.05 -0.00 0.04 0.00 -0.01 0.04 -0.02 -0.01 -0.02 -0.02 0.11 0.03 0.06 -0.05 -0.06 0.01 0.09 -0.09 -0.05 0.08 0.02 0.10 0.07 -0.02 0.01 -0.12 0.17 0.07 0.02 -0.03 -0.00 -0.08 0.08 -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 -0.01 -0.03 0.13 0.10 0.07 -0.12 -0.30 -0.15 -0.25 -0.04 0.23 0.03 -0.24 -0.09 0.16 -0.01 -0.21 -0.32 0.31 -0.00 -0.25 0.26 -0.01 0.14 0.02 0.12 -0.00 0.05 0.01 -0.06 -0.05 0.01 -0.02 -0.03 -0.05 0.01 -0.02 -0.01 -0.02 -0.03 -0.03 0.05 0.06 0.01 -0.01 0.01 -0.08 -0.01 0.05 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 0.01 0.07 0.01 -0.09 -0.00 0.03 0.03 -0.07 -0.02 -0.07 0.15 -0.02 -0.13 0.19 -0.04 0.13 -0.08 0.04 0.02 -0.03 0.01 0.14 -0.06 0.05 -0.07 0.06 0.02 0.03 -0.02 0.01 -0.05 0.03 0.01 -0.01 -0.03 0.01 -0.01 0.01 0.00 -0.01 0.04 0.01 -0.17 -0.20 -0.14 -0.28 0.03 0.22 0.03 -0.18 -0.05 0.09 -0.04 -0.12 0.35 -0.31 0.05 0.42 -0.26 0.15 -0.07 0.08 0.02 0.05 -0.04 0.02 -0.01 -0.05 0.01 -0.04 0.02 0.00 -0.04 -0.00 0.04 0.01 -0.02 -0.03 0.09 0.09 0.15 0.07 -0.01 -0.22 -0.01 -0.03 -0.02 0.03 0.05 -0.03 -0.17 -0.14 -0.02 0.03 -0.02 -0.02 0.04 -0.05 -0.01 0.00 0.01 0.05 -0.14 0.10 0.05 -0.10 0.15 0.04 -0.15 -0.06 0.02 0.09 0.04 -0.09 0.33 -0.09 0.03 -0.00 -0.01 -0.14 -0.01 -0.03 0.11 0.01 0.13 0.03 0.00 -0.10 -0.03 0.04 -0.06 0.01 -0.13 0.09 0.02 0.05 -0.02 0.08 -0.00 0.02 0.04 -0.20 0.05 0.04 -0.14 0.23 0.03 -0.07 0.15 -0.01 -0.21 -0.13 -0.00 -0.01 -0.07 -0.09 -0.09 -0.01 -0.25 -0.10 0.29 0.07 0.03 -0.26 -0.00 0.08 -0.10 0.02 0.11 -0.12 0.05 -0.04 0.06 0.05 0.02 -0.00 -0.03 -0.01 0.00 0.01 -0.10 0.01 0.27 0.18 0.13 -0.10 -0.19 -0.06 -0.01 0.14 0.02 -0.09 -0.19 -0.09 -0.28 -0.01 0.01 0.01 -0.02 0.03 0.01 0.00 -0.01 -0.02 0.10 -0.04 -0.07 0.08 -0.11 -0.04 0.08 0.05 -0.05 -0.01 -0.04 0.06 -0.16 0.05 -0.01 0.00 0.02 0.09 0.06 0.05 0.13 -0.02 -0.05 -0.01 -0.00 0.07 0.03 -0.02 0.03 -0.00 0.09 -0.06 0.01 0.00 0.00 0.17 0.01 -0.01 -0.02 0.17 -0.01 -0.07 0.11 -0.16 -0.02 0.06 -0.11 -0.01 0.14 0.38 0.04 0.16 -0.21 0.23 0.02 0.05 0.14 -0.01 -0.10 -0.04 -0.05 0.19 0.01 -0.05 0.07 -0.00 0.02 -0.12 0.16 0.03 -0.04 -0.02 0.01 0.02 -0.02 0.03 0.03 0.04 0.01 0.07 0.09 -0.06 0.01 -0.08 0.16 0.08 -0.02 -0.15 -0.05 0.05 -0.03 0.00 -0.03 0.00 0.00 -0.01 0.03 -0.04 0.02 0.01 0.00 0.04 0.00 0.11 -0.17 -0.03 0.04 -0.05 0.13 0.15 -0.06 -0.13 -0.03 0.05 -0.03 -0.19 0.04 -0.06 -0.02 0.09 0.02 -0.07 0.05 -0.07 -0.13 -0.06 0.05 -0.02 -0.01 0.02 -0.04 0.02 -0.09 0.07 -0.09 0.07 -0.14 -0.04 0.01 0.00 0.04 0.08 0.16 -0.17 -0.03 -0.08 -0.08 -0.11 0.05 0.02 0.38 0.32 -0.02 0.10 -0.01 0.20 0.01 0.01 0.20 -0.07 -0.22 -0.15 0.23 -0.06 0.02 0.05 -0.09 0.03 0.13 -0.26 -0.07 -0.01 0.02 0.05 0.01 -0.01 0.01 -0.01 0.02 -0.00 0.07 0.07 0.07 -0.08 -0.06 -0.11 0.15 0.03 -0.03 -0.09 -0.00 0.03 -0.09 0.05 0.02 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 -0.00 0.01 -0.09 0.09 0.02 0.14 -0.11 0.01 -0.12 0.13 -0.05 0.04 -0.06 -0.03 -0.04 -0.06 0.06 -0.05 0.06 -0.01 -0.12 0.06 -0.05 -0.01 0.02 -0.00 0.24 -0.21 0.06 0.07 -0.09 -0.02 0.00 -0.00 -0.02 0.03 -0.01 0.07 0.05 0.15 0.09 0.14 -0.02 -0.10 -0.17 0.05 0.01 -0.07 0.11 -0.03 -0.10 0.05 -0.08 -0.20 0.20 -0.04 -0.50 0.34 -0.13 -0.02 0.05 0.00 0.15 -0.18 -0.06 0.01 -0.02 -0.02 -0.01 -0.01 0.01 -0.01 -0.03 -0.02 -0.16 -0.09 0.07 0.17 0.26 0.12 0.18 0.13 -0.00 -0.24 -0.23 0.06 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 -0.11 0.15 0.01 -0.02 0.08 -0.12 -0.07 0.02 0.02 0.06 -0.06 0.09 0.06 -0.01 0.03 0.04 -0.08 0.14 0.07 -0.02 0.07 0.06 0.05 0.02 -0.02 0.02 -0.01 0.03 -0.02 -0.05 0.05 0.04 0.01 -0.17 -0.11 -0.01 0.00 -0.04 -0.08 -0.20 0.13 -0.01 0.10 0.10 0.07 -0.03 0.02 -0.37 0.02 0.06 -0.07 -0.07 -0.03 0.05 -0.02 -0.12 0.13 0.06 0.12 0.05 -0.14 0.04 -0.04 0.06 -0.03 -0.00 -0.33 -0.14 -0.00 -0.01 -0.05 0.01 0.01 0.02 0.03 0.05 0.03 -0.06 -0.05 -0.05 0.09 0.09 0.07 -0.06 0.01 0.02 0.00 -0.04 -0.00 0.07 -0.10 -0.03 -0.01 0.04 -0.00 0.05 -0.08 -0.01 -0.00 0.02 0.05 -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 -0.03 -0.15 0.00 0.06 0.04 -0.05 -0.07 0.01 -0.09 -0.12 -0.03 -0.11 0.04 -0.08 0.00 0.10 -0.16 -0.04 -0.04 0.02 -0.01 -0.00 0.02 0.05 -0.07 0.25 0.05 -0.18 0.08 -0.07 -0.27 0.24 0.10 0.08 -0.13 -0.03 0.20 -0.06 -0.10 -0.12 -0.07 -0.03 -0.25 0.13 -0.16 -0.34 0.20 -0.17 0.10 -0.19 -0.01 -0.10 0.06 0.01 -0.03 0.05 0.06 0.00 0.01 0.02 0.05 0.06 0.03 0.01 0.02 0.03 -0.04 -0.03 -0.03 -0.01 -0.00 -0.00 0.01 0.02 -0.01 -0.01 0.02 -0.03 0.02 -0.05 0.03 -0.05 0.04 -0.06 -0.03 0.02 -0.10 0.18 0.00 0.24 0.06 -0.00 0.25 0.07 0.06 0.01 -0.01 0.03 0.03 -0.03 -0.00 -0.04 -0.17 -0.10 -0.03 -0.00 -0.02 0.02 0.04 -0.05 -0.09 -0.04 -0.16 -0.11 -0.01 0.05 -0.07 -0.11 -0.02 -0.11 0.01 -0.01 0.03 -0.04 0.02 -0.10 0.28 -0.15 0.18 0.01 -0.09 0.16 -0.08 0.09 0.26 -0.20 -0.10 -0.02 0.22 0.14 -0.23 -0.10 -0.19 -0.06 0.16 -0.15 -0.07 0.14 -0.26 -0.07 -0.08 0.10 -0.12 0.03 -0.03 0.03 -0.00 0.00 -0.10 -0.00 -0.00 0.00 -0.01 -0.02 -0.01 0.00 0.01 0.01 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.08 0.23 0.14 0.03 -0.15 -0.12 -0.07 0.15 -0.00 0.01 -0.05 -0.03 0.04 -0.02 0.15 0.00 0.00 -0.01 -0.00 -0.01 -0.03 -0.01 -0.02 -0.01 0.06 0.05 -0.02 -0.00 -0.01 0.00 -0.04 -0.03 0.03 0.02 0.05 0.04 0.07 -0.17 -0.13 0.02 0.02 0.03 0.00 -0.00 0.01 -0.02 0.02 -0.06 0.07 -0.14 -0.06 0.06 -0.03 0.18 0.12 -0.10 0.21 0.05 0.05 -0.00 -0.03 -0.02 0.05 0.07 0.06 -0.01 -0.06 -0.01 0.03 -0.02 0.03 0.04 0.21 -0.63 -0.37 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 -0.00 -0.01 0.00 -0.02 0.01 0.00 -0.01 0.01 -0.01 -0.03 0.12 0.07 -0.06 0.19 0.11 -0.01 -0.02 -0.02 0.00 -0.04 -0.11 -0.04 -0.01 0.02 0.01 -0.01 0.08 0.02 0.10 0.09 -0.14 -0.09 0.10 -0.01 0.01 0.00 0.13 0.12 -0.03 -0.02 -0.07 -0.06 0.04 -0.11 -0.02 -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 0.03 -0.05 -0.12 -0.04 0.01 0.03 -0.06 -0.01 0.05 -0.12 -0.08 0.13 0.18 0.08 -0.01 0.09 -0.02 -0.05 0.15 -0.37 -0.11 -0.00 0.00 -0.01 0.22 -0.59 -0.22 -0.01 0.01 0.06 -0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.02 0.00 0.00 0.00 0.01 -0.00 0.02 -0.02 -0.01 0.05 -0.13 -0.06 -0.07 0.19 0.08 -0.05 0.15 0.07 0.03 0.05 0.07 -0.03 0.06 0.03 0.05 0.02 -0.02 0.02 0.01 -0.10 -0.05 -0.12 -0.14 0.16 0.13 -0.14 0.02 -0.01 -0.00 -0.17 -0.18 0.03 0.03 0.06 0.07 0.02 -0.04 -0.01 -0.01 -0.01 0.04 0.00 -0.00 0.01 0.06 -0.18 -0.07 0.03 -0.01 0.04 -0.06 0.03 -0.01 -0.12 0.14 -0.01 -0.02 -0.07 -0.04 0.12 0.05 -0.14 0.14 0.09 -0.21 -0.19 -0.17 0.02 -0.08 -0.04 0.07 0.04 -0.08 -0.02 0.00 -0.01 0.01 0.20 -0.56 -0.24 0.00 0.00 0.02 0.01 0.01 0.01 0.00 -0.00 0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -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 -0.04 0.03 -0.16 -0.01 0.00 0.03 0.24 -0.16 0.03 -0.17 0.12 -0.11 -0.06 0.10 -0.07 -0.01 0.01 0.00 0.03 -0.11 0.00 0.09 -0.09 0.04 -0.01 -0.03 0.02 -0.14 0.07 -0.03 -0.00 0.01 -0.01 0.01 0.02 0.06 -0.09 0.23 0.15 -0.02 0.07 -0.13 -0.01 0.01 -0.16 -0.16 -0.11 0.00 0.07 0.07 -0.13 -0.30 0.27 -0.18 0.34 -0.37 0.09 0.12 -0.17 0.05 0.06 -0.12 0.03 -0.00 0.01 -0.01 -0.02 0.08 0.09 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.11 0.10 -0.08 -0.16 -0.08 0.01 -0.12 0.05 -0.00 0.02 0.08 -0.03 0.22 0.11 -0.18 -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 -0.00 -0.01 -0.02 -0.00 0.01 0.02 0.04 -0.00 -0.01 -0.02 0.20 -0.13 0.01 0.03 0.04 0.03 0.00 -0.00 -0.03 0.00 -0.01 0.01 0.02 0.03 0.02 0.17 -0.24 0.31 0.01 -0.00 0.03 -0.15 -0.02 0.09 -0.10 0.17 -0.03 -0.02 0.04 -0.10 -0.15 0.07 0.04 -0.06 0.01 0.00 0.01 -0.00 0.01 0.03 0.04 0.02 -0.01 -0.03 -0.03 0.03 -0.02 0.04 0.27 -0.53 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 -0.07 0.08 0.22 0.02 0.03 -0.06 0.06 -0.17 0.02 -0.10 0.07 0.12 -0.00 -0.02 -0.01 0.01 -0.01 0.00 0.03 0.02 0.10 0.10 -0.04 -0.07 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 -0.10 -0.18 -0.07 0.22 0.26 0.06 0.07 0.07 0.29 0.14 -0.04 -0.03 -0.09 0.15 -0.35 0.41 0.03 0.14 -0.13 0.05 -0.20 0.13 -0.13 -0.04 0.17 0.02 -0.01 0.00 0.00 -0.01 -0.04 -0.07 0.00 -0.01 -0.04 -0.02 -0.03 -0.03 0.04 -0.03 0.21 -0.08 -0.07 -0.02 0.01 -0.01 0.01 0.01 -0.01 0.01 0.07 0.07 -0.10 -0.02 0.04 -0.02 0.01 -0.02 0.02 0.00 -0.01 0.02 0.06 -0.02 0.12 -0.04 0.07 -0.07 0.10 -0.04 0.01 -0.08 -0.07 -0.00 -0.05 -0.03 0.18 -0.02 0.01 -0.11 0.02 0.01 -0.09 -0.04 -0.00 0.16 0.01 0.03 -0.22 -0.02 -0.01 0.01 0.13 0.13 0.11 -0.09 0.11 -0.13 0.01 -0.00 0.03 -0.04 0.06 0.16 -0.08 0.02 -0.14 -0.16 0.12 -0.02 -0.17 -0.09 0.01 0.17 0.07 -0.19 0.31 -0.15 0.08 -0.12 -0.07 0.01 0.15 -0.35 -0.15 0.02 -0.06 0.02 -0.17 0.30 -0.09 0.00 0.00 0.04 -0.00 0.00 0.02 0.01 0.01 0.01 0.03 -0.02 0.18 -0.09 -0.07 -0.01 -0.01 -0.00 0.01 0.01 -0.00 0.01 0.11 0.07 -0.09 0.01 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.06 -0.03 -0.04 -0.03 0.02 0.04 0.01 -0.08 -0.02 0.00 0.06 -0.01 0.04 0.02 -0.09 0.05 -0.05 0.07 0.05 -0.00 -0.10 0.03 0.02 -0.08 0.04 -0.06 0.13 0.01 -0.00 -0.00 -0.09 -0.04 -0.06 -0.06 0.07 -0.08 -0.00 -0.00 -0.01 -0.08 -0.10 -0.06 -0.03 0.05 0.05 0.02 -0.00 0.01 0.03 0.10 0.03 -0.10 -0.11 0.12 -0.43 0.32 -0.09 0.10 0.04 0.01 -0.40 0.45 0.01 -0.01 0.04 0.02 -0.13 0.22 -0.05 -0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.01 0.00 0.01 -0.00 0.04 -0.02 -0.01 -0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 0.04 -0.01 -0.01 0.01 -0.02 -0.00 0.01 0.02 -0.01 -0.00 0.00 0.00 -0.05 -0.03 -0.06 -0.08 0.03 0.06 -0.00 -0.00 -0.03 0.10 -0.06 0.01 0.00 0.03 -0.05 -0.07 0.07 0.01 0.02 -0.01 -0.03 0.03 0.01 -0.04 -0.08 0.07 0.05 0.02 -0.01 -0.00 0.01 -0.07 -0.02 -0.01 0.02 -0.03 -0.01 -0.00 -0.01 0.04 -0.05 -0.08 -0.05 0.21 0.16 0.10 -0.02 -0.08 0.13 0.10 -0.01 -0.07 -0.07 0.11 0.37 -0.35 0.08 0.03 0.05 0.00 0.55 -0.39 0.19 -0.01 0.10 0.05 -0.04 0.07 -0.02 -0.03 0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.04 0.02 -0.00 0.01 0.00 -0.01 0.03 0.02 0.01 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.02 0.02 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.07 -0.06 0.02 0.01 -0.01 -0.00 0.04 -0.13 -0.06 -0.03 0.03 -0.01 0.00 -0.00 0.00 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.01 -0.04 -0.02 -0.01 -0.00 0.02 -0.02 -0.01 0.00 0.00 0.01 -0.01 0.02 -0.02 0.00 -0.41 0.35 -0.10 -0.05 0.04 -0.01 -0.27 0.69 0.28 0.00 -0.01 0.00 -0.05 0.13 0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 0.01 -0.00 0.00 0.00 -0.01 0.02 0.01 0.01 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.04 -0.03 0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.11 0.09 -0.03 -0.01 0.01 -0.00 0.03 -0.09 -0.04 0.04 -0.03 0.01 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.01 0.01 0.01 0.00 -0.02 -0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.04 0.03 -0.01 0.61 -0.52 0.15 0.02 -0.02 0.00 -0.18 0.46 0.19 0.00 -0.00 0.00 -0.03 0.09 0.04 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.03 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.06 -0.16 -0.07 0.00 -0.00 0.00 -0.01 0.03 0.02 0.02 -0.01 -0.03 0.01 -0.00 -0.01 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 0.07 -0.17 -0.07 -0.00 0.00 -0.00 -0.32 0.83 0.35 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 0.05 -0.03 -0.00 -0.06 -0.03 0.04 -0.02 0.01 -0.03 0.02 0.05 -0.08 0.15 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 -0.01 0.00 -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 -0.02 0.00 -0.02 0.08 -0.06 0.04 -0.47 -0.31 -0.31 0.20 0.47 -0.01 0.05 0.08 -0.24 -0.16 0.20 -0.01 0.01 0.00 -0.01 -0.02 -0.00 0.17 -0.14 0.03 -0.01 -0.03 -0.06 0.02 -0.06 0.02 0.06 0.08 0.08 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 0.06 -0.15 0.01 -0.16 0.36 0.03 0.25 -0.01 0.05 -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 0.01 -0.01 -0.00 0.01 -0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.02 -0.12 -0.12 0.19 0.01 0.00 0.00 0.00 -0.00 0.00 0.10 0.16 -0.30 -0.05 0.10 0.01 0.09 -0.19 0.03 -0.09 0.04 0.04 -0.06 0.01 0.03 -0.05 -0.02 0.03 -0.05 0.04 -0.01 -0.02 -0.01 -0.00 0.08 -0.08 0.00 -0.43 -0.08 -0.19 -0.00 0.00 0.00 -0.13 0.14 -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 0.18 -0.24 0.02 0.04 0.01 0.02 -0.05 -0.03 0.03 -0.03 0.01 -0.04 -0.04 0.10 0.02 0.16 -0.06 -0.04 -0.29 0.32 0.00 0.01 0.01 0.02 -0.01 0.00 0.00 0.02 -0.02 -0.01 0.07 -0.19 -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 -0.01 0.25 0.05 0.14 -0.29 -0.15 0.01 -0.08 0.19 -0.24 0.28 -0.00 -0.19 0.18 0.08 -0.12 0.11 -0.04 -0.04 -0.01 0.00 0.13 -0.15 -0.00 0.01 0.04 -0.02 -0.07 0.20 -0.03 0.09 0.01 0.06 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 0.01 -0.01 0.01 -0.02 0.00 -0.00 -0.00 0.01 -0.00 0.02 0.06 -0.07 0.01 -0.01 0.08 -0.01 -0.05 0.03 -0.03 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.08 0.07 -0.02 -0.01 -0.02 0.00 -0.01 0.02 -0.01 0.08 -0.07 0.03 -0.03 -0.01 0.01 -0.01 0.01 -0.00 0.00 0.01 -0.01 0.01 0.00 0.01 0.17 -0.11 -0.03 -0.05 -0.02 -0.09 -0.12 0.12 0.05 0.04 0.13 -0.00 -0.12 -0.06 0.13 0.49 -0.43 0.10 0.07 -0.05 0.01 -0.45 0.39 -0.09 -0.03 -0.02 -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 -0.01 -0.00 0.01 -0.02 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.02 -0.03 0.03 -0.03 0.05 -0.06 -0.02 0.01 -0.01 0.01 -0.04 -0.12 0.16 -0.05 0.05 -0.12 0.03 0.04 -0.03 0.06 0.05 -0.01 0.02 -0.00 -0.00 -0.00 -0.07 0.05 -0.01 0.06 0.05 -0.01 -0.03 -0.01 0.01 0.05 -0.04 -0.01 0.07 0.03 -0.00 0.01 0.02 0.00 -0.00 -0.00 0.01 -0.03 0.00 -0.03 -0.35 0.33 0.04 0.11 -0.05 0.13 0.21 -0.22 0.01 -0.10 -0.22 0.01 0.12 0.11 -0.20 0.37 -0.35 0.06 0.02 -0.07 0.01 -0.26 0.23 -0.08 0.06 0.04 -0.02 -0.01 -0.02 0.01 0.06 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.02 -0.11 -0.15 -0.20 -0.07 -0.01 -0.01 0.03 -0.01 -0.10 0.01 0.03 -0.16 -0.03 -0.02 0.01 -0.01 0.06 0.03 -0.02 -0.01 -0.01 0.01 0.04 -0.01 0.02 0.01 -0.00 -0.01 -0.12 0.12 -0.03 -0.01 0.02 0.01 0.00 0.00 -0.01 0.01 -0.02 0.00 0.46 0.44 0.45 -0.01 -0.01 0.01 -0.01 0.00 -0.02 -0.04 -0.01 -0.01 0.00 0.00 0.00 -0.06 0.17 -0.15 0.01 -0.01 0.02 0.20 -0.02 -0.01 0.03 -0.02 0.01 -0.03 0.04 -0.04 0.01 0.13 -0.03 -0.17 0.05 0.12 -0.10 0.08 -0.01 -0.02 0.00 0.02 0.04 -0.04 -0.01 -0.05 -0.01 -0.01 -0.08 -0.08 -0.17 -0.06 -0.02 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.01 -0.00 0.02 0.03 0.01 -0.07 -0.03 0.01 0.26 0.13 -0.09 -0.06 -0.03 0.01 0.02 0.13 0.01 0.01 -0.10 0.04 -0.09 -0.10 -0.03 0.06 0.08 0.06 0.03 0.01 -0.09 -0.03 -0.02 0.02 -0.02 -0.01 -0.05 -0.07 -0.07 0.07 0.02 -0.02 -0.13 -0.14 -0.04 -0.02 0.02 0.03 0.03 -0.00 -0.02 0.03 0.02 -0.02 0.07 0.17 0.27 0.02 0.20 -0.12 0.28 0.09 -0.07 -0.12 0.13 0.21 0.05 -0.21 -0.27 0.30 0.03 -0.03 0.07 -0.06 -0.03 0.14 -0.01 -0.00 -0.14 -0.22 -0.03 -0.12 -0.00 -0.01 0.03 -0.31 -0.09 -0.08 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 -0.03 -0.02 -0.03 -0.02 0.16 0.08 -0.05 -0.03 -0.02 0.02 -0.03 -0.01 -0.09 0.07 0.05 0.05 0.04 0.07 0.11 -0.02 -0.08 -0.06 -0.04 -0.01 0.09 0.00 0.02 -0.01 0.01 -0.01 -0.02 0.05 0.04 -0.05 -0.01 0.02 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 -0.03 -0.06 0.04 0.22 -0.28 -0.35 0.01 0.16 0.34 -0.36 0.02 -0.06 -0.07 0.02 -0.04 -0.17 0.01 0.04 0.12 -0.25 -0.05 -0.14 0.01 0.01 0.00 -0.19 -0.06 -0.05 0.01 -0.00 -0.02 0.01 0.01 0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.06 -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 -0.05 -0.03 0.04 -0.06 -0.00 0.24 0.12 0.10 -0.16 0.01 0.00 0.02 0.07 0.05 -0.11 -0.05 -0.04 0.08 0.00 0.00 -0.00 -0.07 -0.10 -0.05 -0.18 -0.09 0.02 -0.00 -0.00 0.00 0.16 0.37 0.13 0.05 -0.03 0.05 0.02 -0.04 -0.04 0.19 0.22 -0.01 -0.04 -0.22 0.21 0.10 0.03 -0.28 0.01 -0.07 -0.29 -0.26 -0.28 0.09 -0.02 0.01 -0.02 -0.19 -0.10 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 -0.08 -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 -0.03 -0.01 0.03 -0.04 -0.00 0.14 0.08 0.06 -0.10 -0.06 0.02 -0.01 0.04 0.02 -0.06 -0.03 -0.03 0.04 0.01 0.00 0.00 -0.05 -0.06 -0.03 0.43 0.23 -0.02 -0.00 -0.00 -0.00 0.11 0.25 0.09 0.03 0.00 0.06 0.02 -0.02 -0.06 0.16 0.14 0.01 -0.04 -0.20 0.16 0.06 0.02 -0.17 0.00 -0.04 -0.17 -0.17 -0.18 0.04 0.01 0.01 0.00 0.47 0.23 -0.03 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.04 -0.02 -0.05 0.01 0.15 -0.01 -0.17 -0.10 -0.13 -0.09 0.05 -0.11 0.02 -0.02 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.09 -0.00 -0.05 -0.05 -0.00 -0.01 -0.08 0.07 0.05 0.00 0.02 -0.02 -0.01 -0.00 0.04 0.00 -0.01 0.00 -0.01 0.16 -0.19 -0.01 -0.01 -0.01 -0.00 0.00 0.02 0.05 0.01 0.01 0.01 0.00 -0.01 -0.07 0.19 0.46 -0.01 0.00 -0.01 0.18 -0.08 -0.09 0.04 0.03 0.11 -0.04 0.08 -0.18 -0.13 -0.06 0.02 -0.07 0.11 -0.03 -0.04 -0.02 -0.06 -0.04 -0.07 -0.09 0.02 0.02 0.02 0.11 0.01 0.09 -0.16 0.29 0.51 0.02 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 -0.03 0.01 0.03 0.02 0.03 0.02 -0.02 0.01 -0.01 -0.06 -0.03 0.04 0.01 0.00 -0.01 0.00 0.01 -0.02 0.18 0.03 -0.11 -0.10 -0.00 -0.00 -0.09 -0.05 0.11 0.03 0.06 -0.02 -0.02 -0.00 0.08 -0.01 -0.02 -0.00 0.03 -0.00 -0.03 -0.02 -0.04 -0.02 -0.01 0.00 0.04 0.11 0.04 0.02 0.03 0.04 -0.00 0.02 -0.06 -0.08 -0.02 0.00 -0.02 0.17 -0.06 -0.14 0.15 -0.05 0.31 -0.11 0.21 -0.39 -0.29 -0.15 0.10 -0.20 0.10 0.00 -0.10 -0.10 -0.19 -0.11 -0.21 -0.31 0.00 0.01 0.05 0.24 0.02 0.17 0.04 -0.11 -0.09 -0.03 0.01 -0.02 0.00 0.00 0.01 -0.02 -0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.01 0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.03 0.06 0.02 -0.02 -0.01 0.01 -0.00 -0.05 -0.01 -0.01 -0.01 -0.01 -0.04 -0.11 -0.07 -0.09 0.01 -0.01 -0.00 0.01 0.05 0.03 -0.12 -0.05 -0.02 0.13 -0.02 -0.00 -0.00 0.16 0.23 0.12 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.08 0.07 -0.01 0.01 -0.05 0.03 -0.05 0.05 0.10 0.13 -0.02 0.03 -0.13 0.11 -0.16 -0.21 -0.20 -0.06 -0.24 -0.58 -0.31 -0.33 0.17 -0.04 -0.00 -0.03 -0.01 0.02 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 -0.05 0.01 0.01 -0.01 -0.13 -0.04 -0.02 -0.01 0.01 0.00 0.01 -0.02 0.03 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.08 -0.06 0.08 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.16 0.09 -0.08 0.02 -0.02 -0.02 0.02 -0.01 0.04 0.03 -0.04 0.04 0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.30 -0.13 0.60 0.00 -0.01 -0.00 0.63 0.19 0.10 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.04 0.01 0.02 -0.01 0.04 -0.02 -0.02 -0.02 -0.02 -0.01 0.14 0.01 -0.09 -0.02 -0.02 0.03 0.01 0.01 -0.01 -0.02 -0.00 -0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.02 0.04 0.03 -0.04 0.01 0.03 0.07 -0.04 -0.05 -0.02 -0.16 -0.13 0.24 -0.04 -0.04 0.03 0.02 0.04 0.02 0.03 0.01 0.01 0.00 -0.00 -0.02 -0.05 0.11 0.01 0.00 0.01 -0.01 -0.23 0.02 0.05 0.07 -0.10 0.06 -0.03 0.03 -0.03 -0.09 0.05 0.00 0.24 -0.22 0.04 -0.15 -0.24 -0.34 -0.08 -0.13 -0.11 0.39 0.45 0.01 0.05 0.00 0.04 0.00 0.20 0.01 0.02 0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.04 -0.00 -0.03 -0.07 -0.05 0.07 0.04 0.02 -0.01 -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 -0.00 -0.01 -0.05 -0.10 0.02 0.04 0.02 -0.04 -0.04 0.07 0.06 0.06 -0.02 -0.01 -0.01 -0.00 0.08 0.02 0.02 -0.00 0.00 0.02 -0.02 0.03 0.00 -0.01 0.01 -0.03 -0.09 0.16 0.06 0.20 -0.26 0.16 -0.22 0.25 -0.18 -0.05 -0.02 0.01 0.05 0.02 -0.06 0.14 0.23 0.37 0.15 0.26 0.28 -0.26 -0.29 0.01 0.18 0.01 0.16 -0.00 0.06 0.00 -0.06 0.00 -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 0.05 -0.05 -0.02 0.04 0.03 0.01 -0.00 -0.01 0.01 -0.02 -0.02 0.02 0.08 0.03 -0.00 -0.02 0.02 0.01 -0.06 -0.07 -0.11 -0.07 0.00 0.00 -0.01 -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 0.00 0.15 0.12 0.10 -0.14 0.03 -0.19 0.18 -0.09 0.07 0.16 -0.02 0.02 -0.09 0.09 -0.11 -0.18 -0.25 0.06 0.12 0.16 0.47 0.56 0.05 0.10 0.00 0.09 -0.01 -0.09 0.00 -0.08 -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 -0.04 0.05 -0.13 0.00 -0.04 0.08 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 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.01 0.00 0.04 -0.11 -0.04 0.03 -0.05 0.04 0.04 -0.02 0.04 -0.01 0.01 0.00 0.05 -0.03 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.39 -0.09 0.59 0.00 0.01 -0.00 -0.58 -0.12 -0.23 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 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 0.06 -0.06 -0.03 0.09 -0.10 -0.11 -0.03 -0.03 -0.05 -0.05 -0.01 -0.03 -0.04 -0.06 -0.00 0.04 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 0.53 0.31 -0.05 -0.09 0.22 0.07 0.19 -0.17 -0.02 -0.02 -0.19 0.05 -0.04 0.02 -0.01 -0.03 -0.03 -0.05 0.14 0.25 0.31 0.12 0.15 0.04 -0.14 0.01 -0.14 0.06 -0.05 -0.03 0.19 0.02 0.13 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 -0.00 0.01 0.01 0.01 0.01 0.04 -0.00 0.03 -0.00 0.02 -0.02 -0.02 0.00 -0.03 0.01 -0.01 0.02 -0.01 0.09 0.02 0.01 -0.04 -0.00 -0.03 -0.01 -0.04 0.03 -0.02 -0.10 -0.03 -0.03 0.02 -0.00 0.02 0.05 -0.05 0.07 -0.02 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 -0.01 -0.01 -0.00 -0.01 0.03 -0.05 -0.46 -0.12 0.02 -0.00 0.02 -0.07 0.08 -0.12 -0.30 0.29 0.06 0.47 -0.35 -0.03 0.07 0.10 0.23 -0.01 -0.02 -0.03 -0.02 -0.02 0.02 -0.04 0.02 -0.07 0.10 -0.23 -0.06 0.14 0.01 0.10 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 -0.03 0.00 0.03 -0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.02 -0.08 0.05 0.03 -0.02 0.03 -0.04 -0.03 0.01 -0.05 0.03 0.00 0.02 -0.03 0.08 0.03 0.03 -0.05 0.01 0.01 -0.04 0.00 0.01 -0.03 -0.04 -0.01 -0.01 0.01 -0.00 0.00 0.01 0.18 -0.18 0.04 0.01 0.01 0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.00 -0.01 -0.01 0.02 0.01 -0.01 -0.03 0.06 0.11 -0.34 -0.11 0.06 -0.04 0.06 -0.15 0.16 -0.16 -0.02 0.04 0.03 -0.13 0.04 0.02 0.04 0.04 0.10 -0.00 -0.02 -0.03 0.03 0.04 0.01 -0.01 0.01 -0.03 -0.31 0.66 0.17 0.22 0.01 0.17 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 -0.05 0.01 -0.02 -0.02 0.02 -0.08 0.05 0.02 0.00 -0.10 0.02 0.05 0.05 -0.03 -0.01 0.02 0.02 0.02 0.01 -0.01 0.05 0.04 0.05 -0.01 -0.00 -0.01 -0.02 -0.08 0.05 -0.00 -0.01 -0.02 -0.02 0.02 0.02 -0.01 0.03 0.01 0.01 -0.02 -0.02 0.04 -0.00 -0.00 -0.00 -0.03 -0.04 0.07 0.27 -0.32 -0.12 0.10 -0.13 0.03 -0.23 0.22 -0.14 0.45 -0.31 -0.10 -0.21 0.21 -0.03 0.02 0.01 0.02 -0.05 -0.09 -0.14 0.01 0.01 -0.02 0.06 0.01 0.05 0.13 -0.23 -0.07 0.23 0.01 0.20 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.03 0.03 0.00 0.07 0.03 -0.04 0.12 -0.10 -0.05 0.03 -0.05 0.08 0.05 0.03 -0.04 -0.06 -0.01 -0.01 0.03 0.02 -0.01 -0.05 -0.02 -0.02 0.01 -0.00 0.01 0.02 -0.01 -0.01 0.01 0.01 0.02 0.02 -0.02 -0.02 0.01 0.02 0.02 -0.03 0.01 0.01 -0.03 -0.00 0.00 -0.00 0.06 0.08 -0.12 0.42 -0.38 -0.17 -0.11 0.18 -0.17 -0.14 0.10 -0.12 0.27 -0.21 -0.04 -0.13 0.10 -0.01 0.01 0.00 0.03 0.01 0.01 0.02 0.02 0.03 0.01 -0.08 0.04 -0.16 0.01 0.04 0.00 -0.39 -0.01 -0.34 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -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 0.03 0.02 -0.01 -0.01 -0.00 0.00 -0.02 -0.01 0.01 -0.05 -0.06 -0.01 0.11 0.12 -0.02 -0.02 -0.04 -0.06 0.01 -0.01 0.01 -0.02 -0.04 -0.06 0.04 0.04 -0.00 -0.00 0.00 -0.01 -0.08 -0.06 0.12 -0.00 0.00 -0.00 0.01 0.02 -0.03 0.04 0.08 0.01 -0.03 0.05 -0.00 0.03 -0.03 -0.01 -0.12 0.09 0.05 0.13 -0.05 -0.07 0.18 0.33 0.57 -0.14 -0.30 -0.49 0.11 0.13 -0.01 -0.04 0.01 -0.05 -0.01 0.04 0.01 -0.08 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 -0.00 0.00 -0.01 0.02 -0.02 -0.02 0.03 -0.04 0.01 -0.05 0.01 -0.01 -0.01 0.01 0.01 0.01 -0.04 -0.01 0.19 0.03 0.04 -0.01 -0.00 -0.02 -0.07 0.02 -0.01 0.00 -0.02 -0.05 -0.09 0.07 0.08 -0.02 0.02 0.01 -0.02 -0.02 -0.00 0.06 0.00 -0.00 -0.00 0.02 0.01 -0.02 0.11 -0.38 -0.19 0.01 -0.04 -0.02 -0.07 0.09 -0.09 -0.36 0.12 0.06 0.35 -0.19 -0.04 -0.09 -0.20 -0.37 0.09 0.20 0.30 -0.15 -0.19 -0.01 -0.01 0.02 -0.06 -0.03 0.03 0.01 -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 -0.08 0.15 0.01 -0.04 0.00 0.00 -0.03 0.09 0.02 0.01 -0.04 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.02 0.06 -0.12 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.08 0.03 -0.01 -0.50 0.12 0.15 0.26 -0.31 0.34 -0.19 0.29 -0.29 0.08 0.03 -0.04 -0.21 0.09 0.05 -0.01 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.02 0.08 -0.20 0.02 -0.08 -0.02 -0.09 0.00 -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 0.02 -0.00 -0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.09 -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 0.01 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 0.46 -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 0.01 -0.01 -0.00 0.09 0.06 -0.02 0.07 -0.01 0.08 0.02 0.05 -0.10 0.04 0.03 -0.01 0.02 -0.08 0.04 0.02 -0.00 -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 0.02 0.01 -0.05 -0.08 0.15 -0.00 -0.00 0.00 -0.00 0.02 0.00 -0.12 -0.01 -0.08 -0.42 -0.08 0.05 -0.11 0.21 -0.03 -0.31 0.34 -0.33 -0.02 0.05 -0.01 -0.28 0.10 0.08 -0.00 -0.01 0.01 0.02 0.05 0.08 -0.05 -0.06 0.01 -0.33 -0.04 -0.18 -0.01 -0.11 -0.01 0.22 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 -0.03 -0.03 0.05 -0.04 0.02 -0.07 0.00 -0.01 0.02 0.07 0.06 0.01 0.03 -0.04 0.00 0.01 -0.02 -0.03 -0.00 -0.02 -0.04 0.02 0.04 0.05 -0.04 -0.05 -0.02 -0.01 -0.01 0.01 -0.03 -0.05 -0.04 0.04 0.06 0.04 -0.00 0.03 -0.06 0.02 0.01 -0.04 -0.01 0.03 0.00 0.07 -0.00 0.07 -0.37 -0.12 0.05 -0.25 0.50 -0.18 -0.11 -0.02 0.16 -0.03 0.08 0.00 -0.36 0.13 0.09 0.00 0.02 0.11 0.04 0.11 0.23 -0.15 -0.17 0.06 0.18 -0.00 0.17 0.03 -0.12 -0.03 -0.15 -0.05 -0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 -0.00 0.01 -0.01 0.01 -0.03 -0.00 -0.01 0.01 -0.04 -0.05 -0.07 0.08 -0.07 0.05 0.03 0.00 0.01 0.00 0.02 0.04 -0.02 -0.04 -0.05 0.04 0.05 0.02 -0.00 -0.01 0.00 0.03 0.05 0.03 -0.04 -0.05 -0.04 0.00 0.01 -0.02 -0.02 -0.01 0.04 -0.01 0.01 0.00 0.03 -0.00 0.03 0.15 0.33 -0.00 -0.28 0.44 -0.24 -0.38 0.33 -0.11 -0.29 0.04 0.05 0.08 -0.03 0.00 0.00 -0.03 -0.12 -0.03 -0.10 -0.21 0.14 0.14 -0.06 0.05 0.00 0.05 0.02 -0.04 -0.01 -0.06 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.05 -0.08 -0.01 0.04 -0.02 0.04 -0.05 0.02 0.03 0.01 0.01 -0.08 0.06 0.08 0.05 -0.04 -0.04 0.03 -0.00 0.03 -0.00 -0.06 -0.07 0.01 0.03 0.05 0.05 0.00 -0.00 0.01 0.04 0.02 -0.11 0.03 -0.06 -0.01 -0.00 0.00 -0.00 0.24 0.44 0.08 -0.06 0.05 -0.06 -0.20 0.22 -0.13 0.20 -0.15 -0.04 0.40 -0.18 -0.09 -0.04 -0.01 0.09 -0.03 0.02 0.18 -0.26 -0.28 0.07 -0.02 0.00 -0.03 -0.12 0.26 0.08 0.02 0.00 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 -0.01 -0.00 0.02 -0.00 0.03 -0.01 -0.02 0.01 -0.00 0.02 -0.01 0.00 -0.02 0.00 0.00 -0.00 0.07 0.02 -0.01 -0.00 -0.01 0.00 -0.05 0.02 -0.01 -0.01 -0.00 0.04 -0.03 -0.04 -0.02 0.02 0.02 -0.01 -0.07 0.11 0.03 0.03 0.02 -0.02 -0.01 -0.02 -0.02 -0.01 -0.00 -0.01 -0.02 -0.01 0.06 0.08 -0.16 -0.02 0.01 -0.00 0.01 -0.37 -0.19 0.02 -0.06 0.14 -0.03 -0.02 -0.00 0.01 0.29 -0.11 -0.06 0.09 -0.07 -0.01 0.01 0.01 -0.04 0.02 0.01 -0.05 0.10 0.11 -0.03 0.03 -0.01 0.04 -0.33 0.65 0.20 -0.04 -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 -0.01 0.00 0.00 -0.01 0.00 -0.03 0.04 0.00 0.02 0.00 0.02 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.07 -0.01 -0.02 -0.00 -0.01 0.01 -0.12 0.02 0.03 0.00 0.01 0.03 -0.02 -0.02 -0.00 0.01 0.01 -0.01 0.08 -0.07 -0.04 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.02 -0.00 -0.01 -0.01 0.00 0.04 -0.04 0.08 0.01 0.02 -0.00 0.02 -0.30 -0.07 0.04 -0.07 0.08 -0.05 -0.04 0.06 -0.08 0.60 -0.24 -0.09 0.44 -0.23 -0.13 0.00 0.01 -0.02 0.02 0.03 0.01 0.05 0.06 -0.02 0.02 -0.01 0.05 0.16 -0.29 -0.10 -0.05 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.22 0.02 0.12 -0.08 -0.01 -0.06 0.02 0.02 -0.04 -0.03 -0.02 -0.00 -0.07 -0.01 -0.09 0.02 0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.01 0.00 0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 0.01 -0.00 -0.15 -0.03 -0.05 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.05 -0.00 0.05 0.11 0.03 -0.02 0.43 0.05 0.59 -0.42 0.15 0.08 -0.11 -0.00 0.00 0.00 -0.01 0.03 -0.02 -0.03 -0.05 -0.02 -0.04 -0.05 -0.03 -0.04 -0.00 0.04 -0.08 0.22 -0.00 0.01 0.00 -0.19 -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 -0.06 -0.01 -0.06 0.04 -0.00 0.04 0.00 -0.01 0.03 0.01 -0.01 -0.00 0.02 -0.02 -0.06 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.05 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.00 -0.05 -0.01 -0.02 -0.00 0.25 0.44 0.41 -0.35 -0.10 0.61 0.05 -0.06 -0.02 0.07 -0.05 0.01 -0.01 -0.02 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 0.04 -0.07 0.01 -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 -0.01 -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 0.03 -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 0.15 0.07 0.08 -0.04 0.01 -0.00 0.01 -0.05 -0.08 -0.07 -0.00 0.00 0.00 0.01 0.00 0.00 -0.13 -0.10 0.01 -0.06 -0.03 -0.08 0.12 -0.06 -0.03 -0.03 -0.26 -0.09 -0.03 -0.15 0.24 -0.15 -0.28 -0.42 -0.13 -0.27 -0.38 -0.26 -0.32 -0.03 -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 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.06 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 0.04 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 0.00 -0.00 -0.00 -0.00 0.02 0.00 -0.02 0.01 0.01 0.28 0.62 0.19 0.04 0.35 -0.56 -0.05 -0.09 -0.15 -0.03 -0.06 -0.07 -0.04 -0.05 0.00 0.01 -0.00 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 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 -0.06 -0.09 0.03 -0.15 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.14 -0.06 0.25 0.00 0.00 0.00 0.00 -0.00 0.00 0.22 0.02 0.14 0.01 -0.01 0.00 0.14 0.03 0.21 -0.07 -0.06 0.18 0.01 0.03 0.01 0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.40 0.03 -0.42 -0.00 0.00 0.00 -0.54 -0.12 -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 -0.03 -0.02 0.03 0.00 0.00 0.00 0.00 -0.02 -0.00 0.14 0.09 -0.28 -0.14 -0.14 0.09 -0.06 -0.01 0.21 -0.00 0.00 0.00 0.07 0.03 -0.18 0.20 0.20 -0.15 -0.00 -0.00 0.00 -0.18 -0.13 0.31 0.00 -0.00 -0.00 0.00 0.00 0.00 0.17 0.22 0.06 0.02 -0.03 0.01 -0.01 0.02 -0.01 0.05 0.15 0.04 -0.04 0.08 -0.09 -0.20 -0.28 -0.21 0.13 0.15 -0.01 -0.23 -0.32 -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 -0.01 -0.00 -0.11 -0.17 -0.13 0.17 0.21 0.07 0.13 0.23 0.27 -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 0.01 0.02 -0.00 -0.03 -0.00 0.05 -0.02 -0.00 0.03 0.05 0.01 -0.03 0.03 -0.02 -0.09 -0.23 -0.48 0.05 0.14 0.31 0.20 0.20 -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 -0.02 0.02 -0.08 -0.00 0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.18 -0.26 0.91 0.11 0.03 -0.08 -0.10 -0.13 -0.07 -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 0.00 -0.01 -0.00 -0.03 -0.04 0.02 0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.05 0.18 -0.30 -0.08 0.23 0.31 0.44 0.22 0.03 -0.08 0.32 -0.27 -0.42 -0.32 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.03 -0.04 -0.02 -0.04 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -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 -0.31 -0.08 0.23 0.29 0.42 0.21 -0.03 0.10 -0.39 0.28 0.42 0.32 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.01 -0.08 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.26 -0.12 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 0.64 0.16 -0.49 0.28 0.43 0.22 -0.00 0.01 -0.05 -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 0.01 -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 0.03 0.01 -0.02 0.02 0.04 0.02 0.05 -0.23 0.81 0.24 0.37 0.27 0.02 0.02 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 -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 -0.06 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 0.01 -0.03 -0.00 -0.00 -0.00 0.41 0.38 -0.36 0.02 0.02 -0.02 -0.08 0.10 0.73 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -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 0.04 -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 -0.01 -0.00 -0.00 -0.00 0.15 0.14 -0.13 0.58 0.54 -0.50 0.03 -0.04 -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 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 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 -0.02 -0.02 0.02 0.01 -0.01 -0.05 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.00 0.00 -0.44 -0.41 0.38 0.21 0.20 -0.18 -0.07 0.09 0.60 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 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 -0.08 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 -0.08 -0.05 0.05 0.00 -0.00 0.00 -0.27 -0.45 0.84 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.07 -0.04 0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -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 0.47 -0.49 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 0.99993 -0.00938 0.00728 0.00941 0.99995 -0.00414 -0.00724 0.00421 0.99996 asymmetric 1 0.01108 0.00753 0.00602 0.23096 0.15693 0.12543 620678.0 20.44 28.97 34.23 48.39 51.78 76.05 97.42 126.88 146.17 177.46 208.44 242.79 250.82 281.93 295.03 348.10 365.34 419.53 472.17 514.44 533.10 566.30 571.42 583.11 629.98 662.04 734.62 765.28 800.54 822.28 841.97 875.61 911.81 946.18 987.49 998.26 1040.08 1087.54 1116.61 1171.99 1189.64 1212.86 1268.29 1268.87 1299.55 1326.42 1364.66 1386.97 1405.99 1423.52 1456.30 1472.79 1495.74 1521.40 1525.65 1573.58 1601.02 1612.23 1645.44 1688.65 1693.04 1731.28 1765.14 1788.35 1812.83 1834.27 1851.25 1860.37 1868.51 1899.48 1929.85 1964.90 1977.24 2010.55 2023.01 2032.48 2053.51 2088.32 2123.88 2133.42 2160.10 2200.85 2203.29 2296.17 2336.09 4418.92 4438.44 4442.18 4514.25 4518.74 4530.46 4603.80 4620.56 4622.91 4671.10 4689.16 0.236404 0.257400 0.258344 0.181190 -2061.446888 -2061.425891 -2061.424947 -2061.502101 161.521 76.058 162.384 0.000 0.000 0.000 0.889 2.981 43.626 0.889 2.981 35.512 159.744 70.096 83.246 1 0.593 1.986 7.314 2 0.593 1.986 6.621 3 0.593 1.985 6.290 4 0.594 1.983 5.603 5 0.594 1.982 5.469 6 0.596 1.976 4.707 7 0.598 1.970 4.219 8 0.601 1.957 3.700 9 0.604 1.948 3.424 10 0.610 1.930 3.047 11 0.616 1.908 2.739 12 0.625 1.881 2.449 13 0.627 1.874 2.388 14 0.636 1.846 2.171 15 0.640 1.833 2.087 16 0.658 1.776 1.789 17 0.665 1.756 1.703 18 0.687 1.689 1.465 19 0.711 1.619 1.269 20 0.733 1.560 1.133 21 0.743 1.533 1.078 22 0.761 1.484 0.986 23 0.764 1.476 0.973 24 0.770 1.459 0.943 25 0.798 1.388 0.833 26 0.818 1.338 0.766 27 0.866 1.227 0.632 28 0.887 1.179 0.583 29 0.912 1.126 0.531 30 0.928 1.093 0.501 31 0.942 1.063 0.476 32 0.967 1.014 0.435 0.455303e-83 -83.341700 -191.901355 0.249112e+26 25.396395 58.477361 0.125924e-98 -98.899890 -227.725412 1 0.145868e+02 1.163959 2.680114 2 0.102864e+02 1.012264 2.330824 3 0.870601e+01 0.939819 2.164014 4 0.615461e+01 0.789201 1.817201 5 0.575132e+01 0.759768 1.749430 6 0.390959e+01 0.592132 1.363433 7 0.304694e+01 0.483864 1.114137 8 0.233213e+01 0.367753 0.846782 9 0.201952e+01 0.305248 0.702860 10 0.165552e+01 0.218935 0.504116 11 0.140168e+01 0.146648 0.337669 12 0.119472e+01 0.077267 0.177913 13 0.115435e+01 0.062338 0.143538 14 0.101912e+01 0.008227 0.018943 15 0.970501e+00 -0.013004 -0.029942 16 0.809719e+00 -0.091665 -0.211068 17 0.767187e+00 -0.115099 -0.265024 18 0.655264e+00 -0.183584 -0.422718 19 0.569993e+00 -0.244131 -0.562132 20 0.513456e+00 -0.289496 -0.666590 21 0.491180e+00 -0.308760 -0.710945 22 0.454947e+00 -0.342039 -0.787575 23 0.449713e+00 -0.347064 -0.799145 24 0.438077e+00 -0.358450 -0.825361 25 0.395486e+00 -0.402869 -0.927640 26 0.369603e+00 -0.432264 -0.995325 27 0.318853e+00 -0.496409 -1.143024 28 0.300143e+00 -0.522672 -1.203496 29 0.280313e+00 -0.552356 -1.271847 30 0.268893e+00 -0.570420 -1.313442 31 0.259035e+00 -0.586642 -1.350794 32 0.243192e+00 -0.614051 -1.413905 0.688978e+10 9.838205 22.653304 1 0.150953e+02 1.178843 2.714385 2 0.107986e+02 1.033366 2.379413 3 0.922036e+01 0.964748 2.221414 4 0.667489e+01 0.824444 1.898352 5 0.627302e+01 0.797476 1.836257 6 0.444144e+01 0.647523 1.490978 7 0.358769e+01 0.554815 1.277509 8 0.288513e+01 0.460165 1.059569 9 0.258050e+01 0.411703 0.947982 10 0.222938e+01 0.348184 0.801723 11 0.198819e+01 0.298457 0.687223 12 0.179513e+01 0.254096 0.585077 13 0.175798e+01 0.245015 0.564168 14 0.163517e+01 0.213563 0.491747 15 0.159173e+01 0.201869 0.464821 16 0.145165e+01 0.161863 0.372704 17 0.141574e+01 0.150983 0.347651 18 0.132424e+01 0.121966 0.280838 19 0.125822e+01 0.099755 0.229695 20 0.121669e+01 0.085178 0.196130 21 0.120090e+01 0.079506 0.183069 22 0.117600e+01 0.070408 0.162119 23 0.117249e+01 0.069109 0.159129 24 0.116476e+01 0.066238 0.152519 25 0.113750e+01 0.055952 0.128835 26 0.112178e+01 0.049907 0.114914 27 0.109302e+01 0.038626 0.088940 28 0.108317e+01 0.034696 0.079891 29 0.107322e+01 0.030687 0.070659 30 0.106772e+01 0.028456 0.065523 31 0.106312e+01 0.026580 0.061204 32 0.105601e+01 0.023666 0.054493 0.100000e+01 0.000000 0.000000 0.280901e+09 8.448553 19.453511 0.128717e+08 7.109638 16.370545 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6832917 3.343E-9 4.937E-6 0.2364038 0.2574002 -2061.4258915 -2061.4249473 -2061.5021013 -6.7741623,-1.4423974,8.2165597,-1.8376279,-0.3448188,4.327729 C01 [X(C13H11Cl2F4N3O1)] -0.0267034 -0.6350367 -2.1817388 -0.1171771 0.0201947 -0.0966586 0.0175852 -0.1502343 -0.095733 -0.0758158 -0.1109994 -1.0554507 -0.3520328 0.4089902 0.2222731 0.3881761 -0.6827562 -0.3364061 0.203948 -0.3301052 -0.3270658 -0.5260737 -0.0385835 0.1587367 -0.0274282 -0.4055991 0.1346356 -0.000325 -0.0445737 -1.1622751 -0.935656 0.2805185 0.0393912 0.5843592 -0.8288594 -0.0734225 0.0213461 -0.0859599 -0.4149436 -0.9890198 -0.0345559 -0.3350088 -0.1167812 -0.3998008 -0.0520486 -0.5050531 -0.0212078 -0.5951573 -0.6411979 0.3035136 0.0300055 0.3348547 -0.879949 -0.0934259 0.1229833 -0.1973511 -0.354613 -1.7330841 -0.3958406 -0.4013193 -0.5542036 -0.8768813 -0.1707738 -0.4603885 -0.1222598 -0.769992 -0.1868063 -0.1803994 0.1895086 -0.1751172 -0.2404917 0.0950114 0.4206975 0.130389 -0.6674806 -0.7378912 0.0051065 0.2314159 0.1566601 -0.2675563 -0.0953203 0.0020451 -0.0802884 -0.1564762 -0.656257 0.0621473 0.0504688 0.022612 -0.5295678 0.17724 0.1425741 0.2649943 -0.7956257 0.2122187 -0.2026161 -0.0114749 -0.0577269 0.1273481 -0.0097645 -0.020411 0.0327351 0.0195659 0.2347317 0.3092982 -0.1689579 0.2128211 0.3771819 -0.0929362 -0.3145019 -0.2139877 0.6245299 0.8993004 0.3380754 0.0193814 0.4947075 0.6294742 0.1281802 0.0134974 0.0497179 0.2954913 -0.0927988 -0.0753799 -0.060984 -0.0723528 0.0943631 0.0158552 -0.1524751 0.1099185 -0.341878 0.0560577 -0.1004012 0.1557416 -0.076222 0.1081015 0.1628386 0.1786797 0.0985551 1.4527444 -0.0532764 -0.0576524 -0.0150851 -0.0465657 -0.0618996 0.0615431 0.0212339 0.0155367 0.0618349 2.2776521 -0.1661293 0.1369238 -0.4669783 1.3541806 0.0061545 0.506246 0.2926576 1.9831575 -0.1607862 0.1026824 0.0796957 0.0953618 -0.2650476 -0.1973121 0.0739134 -0.1882651 -0.4420468 -0.2039603 0.1176222 0.0513253 0.1247857 -0.2964498 -0.0600604 0.0570396 -0.060964 -0.0584852 0.4188821 0.1737939 -0.3611638 0.0282911 0.1332874 -0.0998041 -0.3619047 -0.1939139 0.6057684 0.4160757 -0.6394435 -0.2661863 -0.6346606 0.9047099 0.4627335 -0.2842491 0.4905329 0.4771421 1.586989 -0.2726227 0.2967291 -0.1583095 1.2783602 0.1432539 0.3017964 0.1581318 0.9605241 0.5496715 -0.2678123 0.0163156 -0.2285053 0.159615 -0.1358003 0.033968 -0.1216181 0.3062471 0.0309772 -0.0007755 0.0569255 -0.0134068 0.0106691 0.0737825 0.0475845 -0.0055327 -0.0330223 -0.0582541 -0.0067765 -0.0592626 -0.0236432 0.1181363 0.0753831 0.0122073 0.0394605 0.0254315 0.0650868 -0.0027669 0.0923651 0.0755505 -0.1089791 -0.070231 0.0735795 0.0314962 0.0337861 0.0609575 -0.0302558 -0.0138744 -0.0678153 0.0827404 -0.0430561 0.0197804 0.0379132 -0.0413274 -0.0536551 0.0876308 0.0410044 -0.0313105 -0.0536123 -0.0686221 0.0381947 -0.0819632 0.0551666 0.1070375 0.0833434 -0.0403736 0.076064 0.0774921 0.0317532 -0.0517877 0.0391839 0.0579759 0.1355295 0.0593985 -0.0316261 0.0587964 0.1147415 0.0195102 -0.0294199 0.0181599 0.1047041 0.1574666 0.035784 -0.0016062 0.0283372 0.1366465 -0.0361743 -0.0047296 -0.037001 0.0005596 0.1382651 0.0481872 -0.0165348 0.040769 0.1648223 0.0538325 -0.0030617 0.0490496 0.0932972 0.0413411 0.0024571 0.0271591 -0.0283927 0.0358582 0.0319287 -0.0093291 -0.0326125 0.0024791 0.1096866 0.0332675 -0.0152501 0.0396882 0.1399558 0.0572551 -0.0178626 0.0701711 0.0554339 244.7788494|-43.2455233|253.0079405|-4.4935917|7.1503008|282.8685118 -0.000000567 0.000003196 0.000003460 -0.000006087 -0.000010581 0.000005309 -0.000001693 0.000001965 0.000004173 0.000001655 0.000005917 0.000000390 -0.000006026 0.000007586 0.000003036 -0.000003883 0.000003947 0.000005625 0.000005507 0.000003894 0.000006044 0.000007725 -0.000000549 -0.000006189 0.000005047 0.000001942 -0.000003677 0.000005339 -0.000006523 -0.000002658 0.000003913 0.000005417 -0.000000602 0.000001178 -0.000000708 0.000002359 -0.000002232 0.000002988 -0.000000146 -0.000000660 -0.000004085 0.000001265 -0.000004127 -0.000001724 -0.000004758 0.000000351 -0.000005609 0.000000914 -0.000005605 0.000005983 -0.000006163 -0.000003140 -0.000003041 0.000004318 -0.000004458 -0.000005386 0.000002925 0.000004195 -0.000009866 -0.000006453 -0.000009577 0.000002058 0.000009025 0.000000782 0.000011453 0.000008067 0.000003251 -0.000008612 -0.000009294 0.000000792 0.000004619 -0.000002117 0.000003825 0.000003204 -0.000005398 0.000003377 0.000002533 -0.000007910 0.000001544 0.000001497 0.000000001 0.000003872 0.000006690 -0.000003701 0.000000342 -0.000004141 0.000000042 -0.000005218 -0.000002555 0.000005070 -0.000004172 -0.000007316 0.000003768 0.000002117 -0.000005888 -0.000003772 -0.000002587 0.000009418 0.000003754 0.000005219 -0.000007724 -0.000006708 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/CONF116 #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 CONF116 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 2347.2432624291 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 -0.0423271291 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.400829 0.000000 6.615267 7.060983 0.000000 6.890422 8.702609 2.183588 0.000000 7.856275 8.477032 2.736963 2.718557 0.000000 6.141227 6.456994 2.772020 3.544941 2.202477 0.000000 4.732500 6.727756 2.255504 2.254755 3.516769 2.760321 0.000000 4.547304 6.562143 5.262723 5.803235 7.686104 6.763143 4.457061 0.000000 5.755049 7.255110 4.843598 5.423577 7.424395 6.836574 4.559405 1.360139 0.000000 6.024735 6.413715 6.323823 7.362961 8.969365 7.997379 6.122414 2.190866 2.257440 0.000000 3.115830 6.088457 4.055077 4.269488 5.886723 4.768128 2.389963 2.511238 3.218577 4.450322 0.000000 3.578369 6.764016 5.166690 5.294557 7.238362 6.269988 3.777522 1.456846 2.461559 3.609155 1.547345 0.000000 4.527778 6.869999 2.829029 2.837004 4.752447 4.129146 1.461276 3.138074 3.201842 4.944684 1.523456 2.528427 0.000000 2.760303 4.570231 4.202435 5.040082 6.049391 4.493083 2.910435 2.954463 3.763190 4.301252 1.518952 2.527380 2.553663 0.000000 1.769288 4.009278 5.427619 6.206687 6.960703 5.143726 3.975567 3.855280 4.900503 5.019784 2.553425 3.313035 3.815245 1.400418 0.000000 4.032974 4.018281 3.668790 5.074566 5.779250 4.258153 3.198440 3.283407 3.717430 4.021160 2.547289 3.411823 2.965736 1.399749 2.380732 0.000000 6.033898 7.388629 1.375574 1.378887 2.367211 2.365022 1.335160 5.369212 5.174115 6.827664 3.625892 4.895843 2.389992 4.039929 5.152458 3.959124 0.000000 2.695801 2.720793 6.089128 7.185555 7.548527 5.544659 4.973278 4.801586 5.789751 5.466211 3.846311 4.544661 4.967553 2.451516 1.391809 2.779526 5.997350 0.000000 4.538336 2.731142 4.559104 6.214588 6.455134 4.719290 4.363636 4.341975 4.806185 4.543154 3.837662 4.613458 4.334213 2.445004 2.770235 1.390251 4.989139 2.421533 0.000000 4.773455 6.021902 6.121845 6.959143 8.608750 7.483351 5.463718 1.345202 2.209096 1.325732 3.468061 2.525153 4.283338 3.376017 3.962741 3.493283 6.374958 4.583947 4.171271 0.000000 3.991849 1.762277 5.699068 7.167567 7.301951 5.335177 5.111807 4.985124 5.728694 5.236187 4.326248 5.061243 5.153421 2.807968 2.386262 2.391077 5.906316 1.388446 1.388919 4.658216 0.000000 6.507206 7.564081 2.384814 2.365823 1.364203 1.364137 2.343394 6.696196 6.627725 8.124987 4.689820 6.117045 3.724568 4.847619 5.692083 4.769732 1.539593 6.357238 5.531123 7.615529 6.267060 0.000000 6.468508 7.127463 5.554225 6.467103 8.248962 7.585322 5.586281 2.096430 1.322348 1.360762 4.257671 3.498718 4.340985 4.428086 5.445562 4.086053 6.117139 6.080463 4.872027 2.101742 5.811989 7.523420 0.000000 2.659127 6.535697 4.626352 4.458207 6.013900 4.867375 2.572902 3.394018 4.185422 5.415026 1.092770 2.117085 2.108886 2.137123 2.689835 3.377430 3.891627 4.062132 4.551046 4.323227 4.802911 4.733335 5.275480 0.000000 2.984544 6.675366 6.094335 6.226171 8.046571 6.887794 4.537720 2.057511 3.305304 3.912728 2.169267 1.089258 3.456869 2.802826 3.112900 3.873392 5.754430 4.303492 4.886378 2.644482 5.045417 6.847436 4.134912 2.385784 0.000000 4.326001 7.834161 5.418856 5.150285 7.386378 6.700478 4.017822 2.074188 2.658933 4.211592 2.182861 1.090885 2.689711 3.473522 4.293575 4.329347 5.038351 5.580662 5.604334 3.280987 6.115794 6.329215 3.852058 2.492072 1.766336 0.000000 5.239218 6.801692 2.440346 2.995359 4.848305 4.370506 2.093611 2.934714 2.611997 4.384368 2.195898 2.859467 1.088064 2.864130 4.250978 2.789536 2.563616 5.237989 4.115439 3.999198 5.159593 4.025109 3.615370 3.050885 3.883448 3.077892 0.000000 5.046128 7.922056 3.421684 2.711849 5.069287 4.808632 2.081108 3.505076 3.455603 5.456101 2.156663 2.740185 1.090793 3.486123 4.645246 4.029873 2.794251 5.892280 5.408679 4.791561 6.188001 4.134698 4.723971 2.417265 3.673258 2.448892 1.772867 0.000000 4.907979 4.855878 2.916420 4.475962 5.339684 4.179936 2.983811 3.203997 3.224885 3.871830 2.751523 3.529567 2.633482 2.151032 3.370644 1.081987 3.475670 3.861258 2.124776 3.602936 3.362208 4.492163 3.604111 3.713012 4.238850 4.276792 2.099542 3.663521 0.000000 2.810527 2.867034 7.101857 8.114166 8.385862 6.310776 5.875473 5.654198 6.732757 6.275079 4.707505 5.318411 5.915446 3.426664 2.154569 3.861042 6.929405 1.081538 3.404206 5.347073 2.155988 7.172648 7.001335 4.754613 4.899842 6.330774 6.263537 6.784537 4.942793 0.000000 5.620502 2.879294 4.641232 6.541693 6.571102 4.981131 4.945213 4.953285 5.182174 4.793696 4.698675 5.425951 4.957210 3.421160 3.852493 2.151970 5.328395 3.402874 1.082271 4.710601 2.153982 5.835254 5.053332 5.488639 5.792563 6.371572 4.541458 6.031537 2.447023 4.300407 0.000000 4.249778 5.636047 6.783387 7.614127 9.135153 7.803954 5.898861 2.132104 3.236099 2.154636 3.734741 2.848548 4.835997 3.424728 3.611525 3.737904 6.930990 4.104185 4.211503 1.078894 4.366924 8.051602 3.159704 4.418148 2.548567 3.711236 4.729177 5.381991 4.130287 4.702384 4.868912 0.000000 6.401177 8.083144 3.332562 2.683698 2.013778 2.014339 2.630433 7.084425 7.136483 8.706640 4.865662 6.299115 4.027016 5.171695 5.871612 5.362839 2.189193 6.628581 6.174108 8.065360 6.747478 1.090370 8.138976 4.662036 6.943080 6.427347 4.565260 4.261271 5.216280 7.347775 6.611233 8.429109 0.000000 7.505567 7.777258 5.787281 6.767929 8.510552 8.047572 6.182775 3.137409 2.102841 2.154317 5.153230 4.486506 4.998285 5.326523 6.406587 4.807794 6.515792 6.977624 5.513033 3.144160 6.564930 7.937740 1.079525 6.188601 5.184644 4.726501 4.129509 5.330286 4.161852 7.924725 5.507814 4.173594 8.631909 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2309579 0.1569314 0.1254349 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= 1.23D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.10D-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= 604 604 604 604 604 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68329166949 -2061.68329167 1 2.055418321805e+03 -9.560394616283e+03 3.096094697635e+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. PT836.900S Wed Aug 25 17:54:19 2021 GINC-DEPAZ06 PAULAPLA 25-Aug-2021 0 Wavefunction tetraconazole CONF116 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6832917 RMSD=3.874e-09 Dipole=-0.0267035,-0.6350367,-2.1817392 Quadrupole=-6.7741613,-1.4423983,8.2165596,-1.8376257,-0.3448196,4.3277293 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.698402551 0.7920657232 -3.0982185353 0 -3.0263955036 3.5289014327 1.3644178365 0 2.8730245699 -0.3468482956 1.5457763443 0 4.1016625129 -1.2725353349 -0.0039362164 0 5.0830228663 1.1126580228 0.8553303922 0 3.1975746561 2.1361391841 0.3568555659 0 2.1842204018 -0.2466334063 -0.5996385633 0 -1.5273730476 -2.6749903813 -0.1608312139 0 -0.8390843216 -3.3645935797 0.7882122176 0 -2.9202814123 -2.8821086775 1.5175025199 0 0.0277874115 -1.0378462074 -1.2597177584 0 -0.9052323798 -2.2628184998 -1.412012608 0 1.3241192257 -1.4273235011 -0.5606121208 0 -0.702253087 0.1258693448 -0.6116259449 0 -1.5181361192 0.992430993 -1.349579538 0 -0.6447307603 0.3477042836 0.7692354015 0 3.2346727601 -0.2248683465 0.2242104973 0 -2.2311431253 2.0359476148 -0.7666334036 0 -1.3446314509 1.3771040253 1.388325149 0 -2.7603594615 -2.391542494 0.2962999651 0 -2.1311839795 2.213532498 0.6067766032 0 4.006379634 1.0912682932 0.0178152606 0 -1.7174503178 -3.4655003026 1.77152048 0 0.302655497 -0.7557248316 -2.2790321213 0 -1.7118945298 -2.0216667405 -2.1031164234 0 -0.3544189273 -3.1142354921 -1.8141602882 0 1.1814820144 -1.7398741438 0.4717881648 0 1.8178867598 -2.231085383 -1.1083248398 0 -0.0388365365 -0.2990730762 1.3899337544 0 -2.8469650335 2.6882887434 -1.3707342704 0 -1.2763266904 1.5214105748 2.4587548125 0 -3.4860652711 -1.8415525202 -0.2823834719 0 4.3401369587 1.2022571374 -1.014266854 0 -1.4852941873 -3.9774442463 2.6931450316 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/CONF116 #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 CONF116 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 2347.2432624291 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 -0.0423271291 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.400829 0.000000 6.615267 7.060983 0.000000 6.890422 8.702609 2.183588 0.000000 7.856275 8.477032 2.736963 2.718557 0.000000 6.141227 6.456994 2.772020 3.544941 2.202477 0.000000 4.732500 6.727756 2.255504 2.254755 3.516769 2.760321 0.000000 4.547304 6.562143 5.262723 5.803235 7.686104 6.763143 4.457061 0.000000 5.755049 7.255110 4.843598 5.423577 7.424395 6.836574 4.559405 1.360139 0.000000 6.024735 6.413715 6.323823 7.362961 8.969365 7.997379 6.122414 2.190866 2.257440 0.000000 3.115830 6.088457 4.055077 4.269488 5.886723 4.768128 2.389963 2.511238 3.218577 4.450322 0.000000 3.578369 6.764016 5.166690 5.294557 7.238362 6.269988 3.777522 1.456846 2.461559 3.609155 1.547345 0.000000 4.527778 6.869999 2.829029 2.837004 4.752447 4.129146 1.461276 3.138074 3.201842 4.944684 1.523456 2.528427 0.000000 2.760303 4.570231 4.202435 5.040082 6.049391 4.493083 2.910435 2.954463 3.763190 4.301252 1.518952 2.527380 2.553663 0.000000 1.769288 4.009278 5.427619 6.206687 6.960703 5.143726 3.975567 3.855280 4.900503 5.019784 2.553425 3.313035 3.815245 1.400418 0.000000 4.032974 4.018281 3.668790 5.074566 5.779250 4.258153 3.198440 3.283407 3.717430 4.021160 2.547289 3.411823 2.965736 1.399749 2.380732 0.000000 6.033898 7.388629 1.375574 1.378887 2.367211 2.365022 1.335160 5.369212 5.174115 6.827664 3.625892 4.895843 2.389992 4.039929 5.152458 3.959124 0.000000 2.695801 2.720793 6.089128 7.185555 7.548527 5.544659 4.973278 4.801586 5.789751 5.466211 3.846311 4.544661 4.967553 2.451516 1.391809 2.779526 5.997350 0.000000 4.538336 2.731142 4.559104 6.214588 6.455134 4.719290 4.363636 4.341975 4.806185 4.543154 3.837662 4.613458 4.334213 2.445004 2.770235 1.390251 4.989139 2.421533 0.000000 4.773455 6.021902 6.121845 6.959143 8.608750 7.483351 5.463718 1.345202 2.209096 1.325732 3.468061 2.525153 4.283338 3.376017 3.962741 3.493283 6.374958 4.583947 4.171271 0.000000 3.991849 1.762277 5.699068 7.167567 7.301951 5.335177 5.111807 4.985124 5.728694 5.236187 4.326248 5.061243 5.153421 2.807968 2.386262 2.391077 5.906316 1.388446 1.388919 4.658216 0.000000 6.507206 7.564081 2.384814 2.365823 1.364203 1.364137 2.343394 6.696196 6.627725 8.124987 4.689820 6.117045 3.724568 4.847619 5.692083 4.769732 1.539593 6.357238 5.531123 7.615529 6.267060 0.000000 6.468508 7.127463 5.554225 6.467103 8.248962 7.585322 5.586281 2.096430 1.322348 1.360762 4.257671 3.498718 4.340985 4.428086 5.445562 4.086053 6.117139 6.080463 4.872027 2.101742 5.811989 7.523420 0.000000 2.659127 6.535697 4.626352 4.458207 6.013900 4.867375 2.572902 3.394018 4.185422 5.415026 1.092770 2.117085 2.108886 2.137123 2.689835 3.377430 3.891627 4.062132 4.551046 4.323227 4.802911 4.733335 5.275480 0.000000 2.984544 6.675366 6.094335 6.226171 8.046571 6.887794 4.537720 2.057511 3.305304 3.912728 2.169267 1.089258 3.456869 2.802826 3.112900 3.873392 5.754430 4.303492 4.886378 2.644482 5.045417 6.847436 4.134912 2.385784 0.000000 4.326001 7.834161 5.418856 5.150285 7.386378 6.700478 4.017822 2.074188 2.658933 4.211592 2.182861 1.090885 2.689711 3.473522 4.293575 4.329347 5.038351 5.580662 5.604334 3.280987 6.115794 6.329215 3.852058 2.492072 1.766336 0.000000 5.239218 6.801692 2.440346 2.995359 4.848305 4.370506 2.093611 2.934714 2.611997 4.384368 2.195898 2.859467 1.088064 2.864130 4.250978 2.789536 2.563616 5.237989 4.115439 3.999198 5.159593 4.025109 3.615370 3.050885 3.883448 3.077892 0.000000 5.046128 7.922056 3.421684 2.711849 5.069287 4.808632 2.081108 3.505076 3.455603 5.456101 2.156663 2.740185 1.090793 3.486123 4.645246 4.029873 2.794251 5.892280 5.408679 4.791561 6.188001 4.134698 4.723971 2.417265 3.673258 2.448892 1.772867 0.000000 4.907979 4.855878 2.916420 4.475962 5.339684 4.179936 2.983811 3.203997 3.224885 3.871830 2.751523 3.529567 2.633482 2.151032 3.370644 1.081987 3.475670 3.861258 2.124776 3.602936 3.362208 4.492163 3.604111 3.713012 4.238850 4.276792 2.099542 3.663521 0.000000 2.810527 2.867034 7.101857 8.114166 8.385862 6.310776 5.875473 5.654198 6.732757 6.275079 4.707505 5.318411 5.915446 3.426664 2.154569 3.861042 6.929405 1.081538 3.404206 5.347073 2.155988 7.172648 7.001335 4.754613 4.899842 6.330774 6.263537 6.784537 4.942793 0.000000 5.620502 2.879294 4.641232 6.541693 6.571102 4.981131 4.945213 4.953285 5.182174 4.793696 4.698675 5.425951 4.957210 3.421160 3.852493 2.151970 5.328395 3.402874 1.082271 4.710601 2.153982 5.835254 5.053332 5.488639 5.792563 6.371572 4.541458 6.031537 2.447023 4.300407 0.000000 4.249778 5.636047 6.783387 7.614127 9.135153 7.803954 5.898861 2.132104 3.236099 2.154636 3.734741 2.848548 4.835997 3.424728 3.611525 3.737904 6.930990 4.104185 4.211503 1.078894 4.366924 8.051602 3.159704 4.418148 2.548567 3.711236 4.729177 5.381991 4.130287 4.702384 4.868912 0.000000 6.401177 8.083144 3.332562 2.683698 2.013778 2.014339 2.630433 7.084425 7.136483 8.706640 4.865662 6.299115 4.027016 5.171695 5.871612 5.362839 2.189193 6.628581 6.174108 8.065360 6.747478 1.090370 8.138976 4.662036 6.943080 6.427347 4.565260 4.261271 5.216280 7.347775 6.611233 8.429109 0.000000 7.505567 7.777258 5.787281 6.767929 8.510552 8.047572 6.182775 3.137409 2.102841 2.154317 5.153230 4.486506 4.998285 5.326523 6.406587 4.807794 6.515792 6.977624 5.513033 3.144160 6.564930 7.937740 1.079525 6.188601 5.184644 4.726501 4.129509 5.330286 4.161852 7.924725 5.507814 4.173594 8.631909 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2309579 0.1569314 0.1254349 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= 1.23D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.10D-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= 604 604 604 604 604 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68329166949 -2061.68329166964 -0.000000000155 -2061.68329167 2 2.055418321804e+03 -9.560394614399e+03 3.096094695753e+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 5.0172 247.12 0.0067 0.000 93 96 -0.39523 94 95 0.56252 94 96 -0.11609 -2061.49891156 2 Singlet-A 5.5396 223.82 0.1268 0.000 93 95 0.31758 94 95 0.13919 94 96 0.60584 3 Singlet-A 5.6769 218.40 0.0000 0.000 94 97 -0.22013 94 98 0.65851 4 Singlet-A 5.9145 209.63 0.0489 0.000 92 95 0.61735 92 96 0.12311 93 95 0.22539 94 97 0.17421 5 Singlet-A 5.9426 208.64 0.0333 0.000 92 95 -0.11602 92 96 -0.38237 93 96 -0.21606 94 95 -0.12251 94 97 0.49262 94 98 0.16901 6 Singlet-A 5.9594 208.05 0.0036 0.000 92 95 -0.22836 92 96 0.54361 94 97 0.35527 94 98 0.12137 7 Singlet-A 5.9919 206.92 0.0000 0.000 93 97 -0.21506 93 98 0.64637 8 Singlet-A 6.1315 202.21 0.4879 0.000 92 96 -0.19348 93 95 0.24218 93 96 0.45646 94 95 0.33717 94 96 -0.16444 94 97 0.14215 9 Singlet-A 6.1491 201.63 0.4747 0.000 92 95 -0.21935 93 95 0.50350 93 96 -0.22996 94 95 -0.12407 94 96 -0.26830 94 97 -0.14270 10 Singlet-A 6.2910 197.08 0.0054 0.000 91 95 -0.20754 91 96 -0.18470 91 97 0.59879 91 98 0.17951 PT36686.600S Wed Aug 25 18:19:56 2021 GINC-DEPAZ06 PAULAPLA 25-Aug-2021 0 Electronic spectrum tetraconazole CONF116 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6832917 RMSD=1.642e-09 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.698402551 0.7920657232 -3.0982185353 0 -3.0263955036 3.5289014327 1.3644178365 0 2.8730245699 -0.3468482956 1.5457763443 0 4.1016625129 -1.2725353349 -0.0039362164 0 5.0830228663 1.1126580228 0.8553303922 0 3.1975746561 2.1361391841 0.3568555659 0 2.1842204018 -0.2466334063 -0.5996385633 0 -1.5273730476 -2.6749903813 -0.1608312139 0 -0.8390843216 -3.3645935797 0.7882122176 0 -2.9202814123 -2.8821086775 1.5175025199 0 0.0277874115 -1.0378462074 -1.2597177584 0 -0.9052323798 -2.2628184998 -1.412012608 0 1.3241192257 -1.4273235011 -0.5606121208 0 -0.702253087 0.1258693448 -0.6116259449 0 -1.5181361192 0.992430993 -1.349579538 0 -0.6447307603 0.3477042836 0.7692354015 0 3.2346727601 -0.2248683465 0.2242104973 0 -2.2311431253 2.0359476148 -0.7666334036 0 -1.3446314509 1.3771040253 1.388325149 0 -2.7603594615 -2.391542494 0.2962999651 0 -2.1311839795 2.213532498 0.6067766032 0 4.006379634 1.0912682932 0.0178152606 0 -1.7174503178 -3.4655003026 1.77152048 0 0.302655497 -0.7557248316 -2.2790321213 0 -1.7118945298 -2.0216667405 -2.1031164234 0 -0.3544189273 -3.1142354921 -1.8141602882 0 1.1814820144 -1.7398741438 0.4717881648 0 1.8178867598 -2.231085383 -1.1083248398 0 -0.0388365365 -0.2990730762 1.3899337544 0 -2.8469650335 2.6882887434 -1.3707342704 0 -1.2763266904 1.5214105748 2.4587548125 0 -3.4860652711 -1.8415525202 -0.2823834719 0 4.3401369587 1.2022571374 -1.014266854 0 -1.4852941873 -3.9774442463 2.6931450316 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/CONF116 #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 CONF116 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 2347.2432624291 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 -0.0423271291 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.400829 0.000000 6.615267 7.060983 0.000000 6.890422 8.702609 2.183588 0.000000 7.856275 8.477032 2.736963 2.718557 0.000000 6.141227 6.456994 2.772020 3.544941 2.202477 0.000000 4.732500 6.727756 2.255504 2.254755 3.516769 2.760321 0.000000 4.547304 6.562143 5.262723 5.803235 7.686104 6.763143 4.457061 0.000000 5.755049 7.255110 4.843598 5.423577 7.424395 6.836574 4.559405 1.360139 0.000000 6.024735 6.413715 6.323823 7.362961 8.969365 7.997379 6.122414 2.190866 2.257440 0.000000 3.115830 6.088457 4.055077 4.269488 5.886723 4.768128 2.389963 2.511238 3.218577 4.450322 0.000000 3.578369 6.764016 5.166690 5.294557 7.238362 6.269988 3.777522 1.456846 2.461559 3.609155 1.547345 0.000000 4.527778 6.869999 2.829029 2.837004 4.752447 4.129146 1.461276 3.138074 3.201842 4.944684 1.523456 2.528427 0.000000 2.760303 4.570231 4.202435 5.040082 6.049391 4.493083 2.910435 2.954463 3.763190 4.301252 1.518952 2.527380 2.553663 0.000000 1.769288 4.009278 5.427619 6.206687 6.960703 5.143726 3.975567 3.855280 4.900503 5.019784 2.553425 3.313035 3.815245 1.400418 0.000000 4.032974 4.018281 3.668790 5.074566 5.779250 4.258153 3.198440 3.283407 3.717430 4.021160 2.547289 3.411823 2.965736 1.399749 2.380732 0.000000 6.033898 7.388629 1.375574 1.378887 2.367211 2.365022 1.335160 5.369212 5.174115 6.827664 3.625892 4.895843 2.389992 4.039929 5.152458 3.959124 0.000000 2.695801 2.720793 6.089128 7.185555 7.548527 5.544659 4.973278 4.801586 5.789751 5.466211 3.846311 4.544661 4.967553 2.451516 1.391809 2.779526 5.997350 0.000000 4.538336 2.731142 4.559104 6.214588 6.455134 4.719290 4.363636 4.341975 4.806185 4.543154 3.837662 4.613458 4.334213 2.445004 2.770235 1.390251 4.989139 2.421533 0.000000 4.773455 6.021902 6.121845 6.959143 8.608750 7.483351 5.463718 1.345202 2.209096 1.325732 3.468061 2.525153 4.283338 3.376017 3.962741 3.493283 6.374958 4.583947 4.171271 0.000000 3.991849 1.762277 5.699068 7.167567 7.301951 5.335177 5.111807 4.985124 5.728694 5.236187 4.326248 5.061243 5.153421 2.807968 2.386262 2.391077 5.906316 1.388446 1.388919 4.658216 0.000000 6.507206 7.564081 2.384814 2.365823 1.364203 1.364137 2.343394 6.696196 6.627725 8.124987 4.689820 6.117045 3.724568 4.847619 5.692083 4.769732 1.539593 6.357238 5.531123 7.615529 6.267060 0.000000 6.468508 7.127463 5.554225 6.467103 8.248962 7.585322 5.586281 2.096430 1.322348 1.360762 4.257671 3.498718 4.340985 4.428086 5.445562 4.086053 6.117139 6.080463 4.872027 2.101742 5.811989 7.523420 0.000000 2.659127 6.535697 4.626352 4.458207 6.013900 4.867375 2.572902 3.394018 4.185422 5.415026 1.092770 2.117085 2.108886 2.137123 2.689835 3.377430 3.891627 4.062132 4.551046 4.323227 4.802911 4.733335 5.275480 0.000000 2.984544 6.675366 6.094335 6.226171 8.046571 6.887794 4.537720 2.057511 3.305304 3.912728 2.169267 1.089258 3.456869 2.802826 3.112900 3.873392 5.754430 4.303492 4.886378 2.644482 5.045417 6.847436 4.134912 2.385784 0.000000 4.326001 7.834161 5.418856 5.150285 7.386378 6.700478 4.017822 2.074188 2.658933 4.211592 2.182861 1.090885 2.689711 3.473522 4.293575 4.329347 5.038351 5.580662 5.604334 3.280987 6.115794 6.329215 3.852058 2.492072 1.766336 0.000000 5.239218 6.801692 2.440346 2.995359 4.848305 4.370506 2.093611 2.934714 2.611997 4.384368 2.195898 2.859467 1.088064 2.864130 4.250978 2.789536 2.563616 5.237989 4.115439 3.999198 5.159593 4.025109 3.615370 3.050885 3.883448 3.077892 0.000000 5.046128 7.922056 3.421684 2.711849 5.069287 4.808632 2.081108 3.505076 3.455603 5.456101 2.156663 2.740185 1.090793 3.486123 4.645246 4.029873 2.794251 5.892280 5.408679 4.791561 6.188001 4.134698 4.723971 2.417265 3.673258 2.448892 1.772867 0.000000 4.907979 4.855878 2.916420 4.475962 5.339684 4.179936 2.983811 3.203997 3.224885 3.871830 2.751523 3.529567 2.633482 2.151032 3.370644 1.081987 3.475670 3.861258 2.124776 3.602936 3.362208 4.492163 3.604111 3.713012 4.238850 4.276792 2.099542 3.663521 0.000000 2.810527 2.867034 7.101857 8.114166 8.385862 6.310776 5.875473 5.654198 6.732757 6.275079 4.707505 5.318411 5.915446 3.426664 2.154569 3.861042 6.929405 1.081538 3.404206 5.347073 2.155988 7.172648 7.001335 4.754613 4.899842 6.330774 6.263537 6.784537 4.942793 0.000000 5.620502 2.879294 4.641232 6.541693 6.571102 4.981131 4.945213 4.953285 5.182174 4.793696 4.698675 5.425951 4.957210 3.421160 3.852493 2.151970 5.328395 3.402874 1.082271 4.710601 2.153982 5.835254 5.053332 5.488639 5.792563 6.371572 4.541458 6.031537 2.447023 4.300407 0.000000 4.249778 5.636047 6.783387 7.614127 9.135153 7.803954 5.898861 2.132104 3.236099 2.154636 3.734741 2.848548 4.835997 3.424728 3.611525 3.737904 6.930990 4.104185 4.211503 1.078894 4.366924 8.051602 3.159704 4.418148 2.548567 3.711236 4.729177 5.381991 4.130287 4.702384 4.868912 0.000000 6.401177 8.083144 3.332562 2.683698 2.013778 2.014339 2.630433 7.084425 7.136483 8.706640 4.865662 6.299115 4.027016 5.171695 5.871612 5.362839 2.189193 6.628581 6.174108 8.065360 6.747478 1.090370 8.138976 4.662036 6.943080 6.427347 4.565260 4.261271 5.216280 7.347775 6.611233 8.429109 0.000000 7.505567 7.777258 5.787281 6.767929 8.510552 8.047572 6.182775 3.137409 2.102841 2.154317 5.153230 4.486506 4.998285 5.326523 6.406587 4.807794 6.515792 6.977624 5.513033 3.144160 6.564930 7.937740 1.079525 6.188601 5.184644 4.726501 4.129509 5.330286 4.161852 7.924725 5.507814 4.173594 8.631909 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2309579 0.1569314 0.1254349 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= 9.52D-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= 1130 1128 1128 1130 1130 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68635904843 -2061.76714185274 -0.080782804314 -2061.76703190893 0.000109943819 -2061.76789429199 -0.000862383063 -2061.76795286611 -0.000058574122 -2061.76795613713 -0.000003271020 -2061.76795691345 -0.000000776318 -2061.76795696191 -0.000000048457 -2061.76795696920 -0.000000007291 -2061.76795696952 -0.000000000327 -2061.76795696961 -0.000000000088 -2061.76795696959 0.000000000018 -2061.76795697 12 2.054999063528e+03 -9.560633252636e+03 3.096667926965e+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. PT35295.300S Wed Aug 25 18:44:34 2021 GINC-DEPAZ06 PAULAPLA 25-Aug-2021 0 Single Point tetraconazoleCONF116 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.767957 RMSD=4.289e-09 Dipole=-0.0084157,-0.608542,-2.1288944 Quadrupole=-6.6025368,-1.4319612,8.034498,-1.7276978,-0.1300797,4.2625532 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.698402551 0.7920657232 -3.0982185353 0 -3.0263955036 3.5289014327 1.3644178365 0 2.8730245699 -0.3468482956 1.5457763443 0 4.1016625129 -1.2725353349 -0.0039362164 0 5.0830228663 1.1126580228 0.8553303922 0 3.1975746561 2.1361391841 0.3568555659 0 2.1842204018 -0.2466334063 -0.5996385633 0 -1.5273730476 -2.6749903813 -0.1608312139 0 -0.8390843216 -3.3645935797 0.7882122176 0 -2.9202814123 -2.8821086775 1.5175025199 0 0.0277874115 -1.0378462074 -1.2597177584 0 -0.9052323798 -2.2628184998 -1.412012608 0 1.3241192257 -1.4273235011 -0.5606121208 0 -0.702253087 0.1258693448 -0.6116259449 0 -1.5181361192 0.992430993 -1.349579538 0 -0.6447307603 0.3477042836 0.7692354015 0 3.2346727601 -0.2248683465 0.2242104973 0 -2.2311431253 2.0359476148 -0.7666334036 0 -1.3446314509 1.3771040253 1.388325149 0 -2.7603594615 -2.391542494 0.2962999651 0 -2.1311839795 2.213532498 0.6067766032 0 4.006379634 1.0912682932 0.0178152606 0 -1.7174503178 -3.4655003026 1.77152048 0 0.302655497 -0.7557248316 -2.2790321213 0 -1.7118945298 -2.0216667405 -2.1031164234 0 -0.3544189273 -3.1142354921 -1.8141602882 0 1.1814820144 -1.7398741438 0.4717881648 0 1.8178867598 -2.231085383 -1.1083248398 0 -0.0388365365 -0.2990730762 1.3899337544 0 -2.8469650335 2.6882887434 -1.3707342704 0 -1.2763266904 1.5214105748 2.4587548125 0 -3.4860652711 -1.8415525202 -0.2823834719 0 4.3401369587 1.2022571374 -1.014266854 0 -1.4852941873 -3.9774442463 2.6931450316