Gaussian 16 GINC-BELVIS16 PAULAPLA Optimization tetraconazole CONF254 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-2614867/Gau-29910.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614867/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/octanol/CONF254/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 CONF254 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 1.7314 1.7277 1.3583 1.3579 1.3507 1.3512 1.4354 1.3312 1.3339 1.4424 1.3354 1.3083 1.3113 1.3476 1.5343 1.5238 1.5084 1.0915 1.0887 1.0905 1.091 1.0919 1.394 1.3944 1.3875 1.3835 1.0827 1.528 1.3829 1.0812 1.3845 1.081 1.0792 1.0912 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 34 118.9105 121.0458 109.8484 128.972 102.6534 102.5243 111.0519 110.5745 108.0374 110.77 106.8854 109.4009 111.6965 107.572 108.2087 110.9477 110.7127 107.5378 106.8338 111.3605 108.7879 109.5099 112.105 108.2709 123.0603 120.1542 116.7481 120.9057 116.9023 122.19 122.4615 119.8086 117.7294 105.2451 112.2247 108.0087 112.2448 108.4828 110.3921 118.8729 120.3607 120.7659 118.7441 120.2243 121.0312 110.0812 123.0864 126.8271 119.2177 119.8086 120.9732 107.9451 108.6949 109.5826 108.935 109.6048 111.9865 114.8898 121.852 123.2571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 153.4073 33.8701 -85.3805 -59.1568 59.138 -179.7004 -176.637 -0.4832 82.4089 -39.5702 -155.4777 -92.9362 145.0848 29.1773 0.5849 179.7989 176.3456 -4.4403 0.24 -179.3857 -0.4015 -179.5788 0.0956 179.7154 -174.4063 -54.3909 64.9306 62.2029 -177.7817 -58.4602 -57.492 62.5234 -178.1551 64.9952 -174.2795 -54.0873 -171.7261 -51.0009 69.1914 -52.6223 68.103 -171.7048 -103.967 73.7336 132.4793 -49.82 14.904 -167.3954 -0.6304 178.8333 -178.4041 1.0597 -178.959 0.7695 -1.1169 178.6116 179.1491 -0.5982 -0.335 179.9177 0.4431 -179.7562 -179.2908 0.51 -66.464 176.1514 54.7482 179.9455 62.561 -58.8422 56.5718 -60.8127 177.784 179.8667 -0.3947 -0.387 179.3515 -179.92 0.3429 0.2809 -179.4561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2318.4093935552 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= 1.21D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.54D-07 NBFU= 586 Berny optimization. local minimum Step number 21 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00378 0.00404 0.00623 0.00700 0.01073 0.01340 0.01699 0.01824 0.02205 0.02262 0.02280 0.02291 0.02301 0.02305 0.02421 0.02495 0.02639 0.02648 0.04339 0.04677 0.04769 0.05091 0.05236 0.05561 0.05620 0.05789 0.05970 0.06086 0.07642 0.08219 0.09336 0.09564 0.11392 0.12811 0.13821 0.15953 0.15970 0.15996 0.16005 0.16045 0.16369 0.17760 0.18117 0.18413 0.20610 0.21700 0.22421 0.22906 0.23251 0.23455 0.23943 0.24313 0.24594 0.24946 0.25073 0.25171 0.25641 0.26183 0.26500 0.28787 0.29772 0.30273 0.30777 0.32549 0.34251 0.34438 0.34671 0.34705 0.34835 0.34880 0.35015 0.35646 0.35858 0.35875 0.36100 0.36164 0.37081 0.37656 0.39895 0.43686 0.44740 0.47757 0.48010 0.48275 0.48952 0.49172 0.49874 0.51649 0.54417 0.54747 0.54959 0.57911 0.60301 0.61399 0.65179 -3.65739824e-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 3.33769 3.32912 2.60437 2.60720 2.57649 2.57875 2.76117 2.51862 2.56740 2.75292 2.54109 2.49797 2.50611 2.57203 2.91416 2.88355 2.86868 2.05911 2.05871 2.06108 2.06080 2.06248 2.64519 2.64858 2.63337 2.62519 2.04847 2.90889 2.62237 2.04387 2.62690 2.04538 2.03849 2.06109 2.03980 2.04766 2.11495 1.91225 2.25246 1.79383 1.79560 1.93749 1.95330 1.87340 1.91442 1.87135 1.91152 1.94340 1.88685 1.87500 1.91989 1.94441 1.89233 1.86240 1.89824 1.89853 1.92986 1.95606 1.91694 2.15529 2.09076 2.03704 2.11577 2.03180 2.13562 2.13806 2.07780 2.06731 1.82894 1.96438 1.88315 1.96299 1.88018 1.93829 2.06813 2.10429 2.11077 2.06756 2.10720 2.10842 1.92316 2.14352 2.21651 2.07613 2.08711 2.11995 1.88101 1.90491 1.91533 1.90212 1.91409 1.94518 1.99989 2.12722 2.15607 -3.06927 1.13168 -0.95574 -1.02773 1.03336 -3.14118 -3.06850 -0.00931 1.25982 -0.85106 -2.88992 -1.78174 2.39057 0.35172 0.01115 -3.13093 3.06193 -0.08014 0.00470 -3.13233 -0.00765 3.13445 0.00169 3.13863 -3.10412 -1.01271 1.08622 1.03364 3.12505 -1.05920 -1.06416 1.02725 3.12618 1.08296 -3.13862 -0.99351 -3.03254 -0.97093 1.17418 -0.95825 1.10335 -3.03472 -2.08450 1.04212 2.04023 -1.11633 -0.00911 3.11752 -0.02384 3.12049 3.13229 -0.00656 -3.12396 0.01047 0.00366 3.13808 -3.13595 0.00707 0.00302 -3.13714 0.00266 3.14007 -3.13181 0.00561 -1.14140 3.09172 0.97687 -3.10725 1.12587 -0.98898 1.01915 -1.03092 3.13742 -3.13817 0.00374 0.00199 -3.13929 3.13543 -0.00648 -0.00198 3.13929 0.00000 0.00000 -0.00002 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 -0.00001 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 0.00001 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 0.00001 -0.00005 0.00003 -0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00000 0.00002 0.00001 0.00003 0.00001 0.00005 -0.00004 -0.00004 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00003 -0.00000 0.00003 0.00002 -0.00001 -0.00003 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00003 0.00001 0.00030 0.00031 0.00026 0.00016 0.00003 -0.00004 -0.00004 -0.00005 0.00011 0.00011 0.00010 -0.00002 -0.00004 -0.00015 -0.00017 -0.00004 0.00001 -0.00000 0.00002 0.00003 -0.00002 -0.00011 -0.00010 -0.00008 -0.00008 -0.00007 -0.00005 -0.00010 -0.00008 -0.00006 -0.00007 -0.00006 -0.00013 -0.00008 -0.00007 -0.00014 -0.00007 -0.00006 -0.00014 -0.00019 -0.00014 -0.00018 -0.00013 -0.00019 -0.00013 -0.00001 0.00002 -0.00006 -0.00003 -0.00001 0.00005 0.00004 0.00010 0.00003 0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00008 -0.00004 0.00016 0.00016 0.00014 0.00017 0.00016 0.00015 0.00021 0.00020 0.00019 -0.00000 0.00003 0.00001 0.00004 0.00001 -0.00002 -0.00003 -0.00006 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00002 -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 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00005 0.00003 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00001 -0.00004 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00015 0.00014 0.00014 0.00001 -0.00008 -0.00013 -0.00009 -0.00008 -0.00002 0.00002 0.00003 0.00007 0.00002 -0.00003 -0.00007 0.00007 0.00001 -0.00002 0.00002 -0.00003 0.00003 0.00023 0.00018 0.00016 0.00022 0.00017 0.00015 0.00022 0.00018 0.00016 -0.00006 -0.00004 0.00000 -0.00004 -0.00002 0.00002 -0.00005 -0.00003 0.00001 -0.00009 -0.00011 -0.00010 -0.00012 -0.00010 -0.00011 0.00004 -0.00001 0.00005 0.00000 -0.00001 -0.00004 -0.00002 -0.00005 -0.00003 -0.00001 0.00002 0.00003 0.00002 -0.00002 0.00004 0.00001 -0.00001 -0.00000 0.00001 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00000 -0.00004 -0.00003 0.00001 0.00001 0.00005 0.00000 0.00001 -0.00008 0.00005 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00004 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00003 -0.00002 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00002 -0.00005 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00004 0.00003 0.00002 0.00045 0.00045 0.00040 0.00016 -0.00005 -0.00017 -0.00013 -0.00013 0.00009 0.00013 0.00013 0.00005 -0.00001 -0.00019 -0.00025 0.00003 0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00011 0.00008 0.00009 0.00013 0.00010 0.00011 0.00013 0.00009 0.00010 -0.00013 -0.00010 -0.00013 -0.00012 -0.00008 -0.00012 -0.00012 -0.00009 -0.00012 -0.00028 -0.00025 -0.00028 -0.00024 -0.00029 -0.00025 0.00003 0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00005 0.00000 -0.00000 0.00002 0.00002 -0.00000 0.00000 -0.00003 -0.00003 0.00015 0.00015 0.00016 0.00012 0.00013 0.00013 0.00019 0.00019 0.00019 0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 3.33769 3.32912 2.60430 2.60725 2.57649 2.57875 2.76113 2.51864 2.56741 2.75292 2.54109 2.49797 2.50610 2.57204 2.91415 2.88355 2.86868 2.05911 2.05871 2.06108 2.06080 2.06249 2.64519 2.64859 2.63337 2.62518 2.04847 2.90888 2.62237 2.04386 2.62690 2.04538 2.03848 2.06108 2.03980 2.04762 2.11495 1.91224 2.25245 1.79383 1.79560 1.93749 1.95332 1.87339 1.91439 1.87137 1.91152 1.94339 1.88684 1.87501 1.91987 1.94444 1.89233 1.86242 1.89827 1.89854 1.92986 1.95603 1.91694 2.15529 2.09077 2.03704 2.11577 2.03180 2.13562 2.13805 2.07779 2.06732 1.82896 1.96439 1.88318 1.96294 1.88016 1.93829 2.06812 2.10430 2.11077 2.06755 2.10721 2.10842 1.92316 2.14351 2.21652 2.07612 2.08711 2.11996 1.88100 1.90491 1.91534 1.90213 1.91409 1.94517 1.99989 2.12722 2.15607 -3.06923 1.13171 -0.95572 -1.02728 1.03382 -3.14077 -3.06834 -0.00936 1.25965 -0.85119 -2.89005 -1.78164 2.39070 0.35185 0.01119 -3.13094 3.06174 -0.08039 0.00473 -3.13230 -0.00768 3.13449 0.00169 3.13864 -3.10401 -1.01263 1.08631 1.03377 3.12515 -1.05910 -1.06404 1.02734 3.12628 1.08283 -3.13872 -0.99364 -3.03266 -0.97102 1.17406 -0.95837 1.10326 -3.03484 -2.08479 1.04187 2.03995 -1.11658 -0.00939 3.11727 -0.02382 3.12050 3.13228 -0.00659 -3.12397 0.01048 0.00368 3.13813 -3.13595 0.00707 0.00304 -3.13713 0.00266 3.14007 -3.13184 0.00558 -1.14125 3.09187 0.97703 -3.10713 1.12600 -0.98885 1.01934 -1.03073 3.13761 -3.13816 0.00373 0.00200 -3.13929 3.13541 -0.00649 -0.00200 3.13928 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.001004 0.000220 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.517325e-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 1.7662 1.7617 1.3782 1.3797 1.3634 1.3646 1.4611 1.3328 1.3586 1.4568 1.3447 1.3219 1.3262 1.3611 1.5421 1.5259 1.518 1.0896 1.0894 1.0907 1.0905 1.0914 1.3998 1.4016 1.3935 1.3892 1.084 1.5393 1.3877 1.0816 1.3901 1.0824 1.0787 1.0907 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 117.3222 121.1779 109.5637 129.0562 102.7788 102.8802 111.01 111.9156 107.3381 109.6884 107.2207 109.5222 111.3488 108.1084 107.4295 110.0018 111.4062 108.4225 106.7079 108.7612 108.7778 110.5731 112.0739 109.8326 123.4893 119.7919 116.7136 121.2245 116.4135 122.3619 122.5016 119.049 118.4481 104.7904 112.5506 107.8968 112.4708 107.7261 111.0556 118.495 120.567 120.938 118.4622 120.7338 120.8035 110.1887 122.8144 126.9969 118.9533 119.5826 121.4641 107.7738 109.1435 109.7406 108.9836 109.6695 111.4503 114.585 121.8806 123.5339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -175.8561 64.8404 -54.7597 -58.8844 59.2073 -179.9763 -175.8122 -0.5333 72.1821 -48.7623 -165.58 -102.086 136.9696 20.1519 0.6386 -179.3889 175.4357 -4.5918 0.2692 -179.4692 -0.4384 179.5906 0.097 179.8305 -177.8529 -58.0239 62.236 59.2232 179.0522 -60.6879 -60.9721 58.8569 179.1168 62.049 -179.8298 -56.924 -173.7517 -55.6304 67.2753 -54.9038 63.2174 -173.8768 -119.4332 59.709 116.8966 -63.9611 -0.5217 178.6206 -1.3661 178.7911 179.4672 -0.3756 -178.9896 0.5997 0.2096 179.7989 -179.677 0.4049 0.1729 -179.7451 0.1523 179.9129 -179.4394 0.3212 -65.3974 177.1425 55.9705 -178.0323 64.5076 -56.6644 58.3928 -59.0673 179.7607 -179.804 0.2141 0.1138 -179.8681 179.6469 -0.3713 -0.1136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0412116412 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 5.338403 0.000000 5.758077 8.831657 0.000000 6.928660 9.177596 2.158487 0.000000 6.379327 10.453367 2.766589 3.508509 0.000000 7.511986 10.790602 3.505914 2.742320 2.185070 0.000000 5.032425 8.105738 2.232754 2.232681 2.704514 2.746148 0.000000 3.583182 6.627962 6.083965 6.249775 5.808467 6.056979 4.173716 0.000000 3.574672 7.510766 6.319661 6.778854 5.600652 6.193601 4.575996 1.333934 0.000000 4.055414 6.594148 8.076545 8.392637 7.748678 8.155160 6.301056 2.169158 2.238721 0.000000 3.114033 6.033550 3.934447 4.277742 4.616245 4.968415 2.376755 2.463999 3.191439 4.358610 0.000000 3.951348 6.705066 4.951820 4.867130 4.931912 4.915468 2.911696 1.442449 2.417577 3.575251 1.534348 0.000000 4.342507 6.723499 2.825949 2.825931 4.058994 4.096515 1.435357 3.801373 4.510271 5.818723 1.523784 2.521078 0.000000 2.724014 4.525685 4.915993 5.289443 6.031253 6.390440 3.719398 2.961969 3.863038 4.284402 1.508385 2.501223 2.495453 0.000000 1.731430 3.975178 5.688024 6.433506 6.764126 7.455769 4.776018 3.428232 4.032718 4.131191 2.551934 3.481871 3.678911 1.393951 0.000000 3.991082 3.976963 5.548106 5.487720 6.920290 6.915242 4.350709 3.783858 4.914036 4.986645 2.516484 3.177844 2.970701 1.394406 2.374257 0.000000 5.996395 8.987809 1.358331 1.357929 2.341357 2.345266 1.331243 5.496101 5.816436 7.610980 3.588365 4.240736 2.383273 4.795112 5.795724 5.331733 0.000000 2.664020 2.688803 6.823886 7.509787 8.111311 8.747083 6.036337 4.497605 5.162496 4.737333 3.831828 4.659259 4.818088 2.434947 1.387501 2.761694 7.002610 0.000000 4.495778 2.698157 6.703188 6.702350 8.240716 8.281265 5.698117 4.777163 5.885179 5.509778 3.806252 4.431792 4.291541 2.435032 2.765540 1.383513 6.615148 2.408315 0.000000 3.872172 6.022182 7.222489 7.334292 7.133276 7.320056 5.356483 1.335430 2.184588 1.311256 3.373751 2.507405 4.753543 3.297453 3.499511 3.851675 6.683420 4.210774 4.512019 0.000000 3.955725 1.727685 7.255451 7.610484 8.753927 9.095885 6.408533 5.065353 5.977708 5.388639 4.305879 5.033020 5.048815 2.798026 2.385472 2.381894 7.341350 1.382870 1.384543 4.659847 0.000000 6.903456 10.374955 2.337323 2.343975 1.350654 1.351182 2.350413 6.127489 6.199349 8.214484 4.658331 5.000428 3.710815 6.026296 6.963004 6.674301 1.527971 8.250634 8.001768 7.413007 8.694154 0.000000 3.830976 7.442198 7.529638 8.029776 6.866207 7.491245 5.835620 2.062940 1.308337 1.347600 4.193748 3.449232 5.623453 4.496737 4.362219 5.467743 7.088883 5.240691 6.203354 2.074078 6.092593 7.503030 0.000000 2.560087 6.498568 3.740955 4.578108 4.170410 4.994231 2.515536 2.676781 2.932217 4.414769 1.091503 2.140732 2.116479 2.135509 2.650353 3.398319 3.611307 4.031763 4.563704 3.699425 4.798872 4.501691 3.966866 0.000000 4.636164 7.775261 4.715440 4.530984 4.184972 4.050475 2.555313 2.052854 2.569382 4.174081 2.175771 1.088720 2.734578 3.452255 4.419665 4.145928 3.822910 5.668819 5.452908 3.277199 6.088740 4.291180 3.771858 2.500365 0.000000 4.713299 6.532382 5.474305 4.999010 5.656558 5.260035 3.394969 2.062235 3.261868 3.916308 2.174140 1.090471 2.814516 2.744220 3.889087 2.912133 4.657109 4.862530 4.110247 2.674622 4.938725 5.503212 4.101895 3.054866 1.757822 0.000000 4.310112 6.478238 2.470595 2.923666 4.387035 4.682049 2.095533 4.603753 5.248556 6.479082 2.150019 3.462446 1.090990 2.663139 3.632924 3.099798 2.560520 4.648868 4.237084 5.466106 4.881676 4.027500 6.297248 2.491999 3.762703 3.771756 0.000000 5.139870 6.714291 3.510316 2.806066 4.754985 4.292184 2.064497 4.125662 5.047057 6.126011 2.183234 2.748443 1.091941 2.845646 4.189550 2.809005 2.853158 5.162144 4.102420 4.932436 5.110211 4.164928 6.109405 3.045619 3.001336 2.603178 1.769057 0.000000 4.869097 4.814754 5.395018 4.925421 6.743131 6.411589 4.060574 4.033001 5.243550 5.478335 2.714989 3.135818 2.743599 2.148856 3.365082 1.082698 4.983045 3.844025 2.116672 4.229185 3.352171 6.315554 5.927326 3.751236 3.958469 2.600858 3.042657 2.198047 0.000000 2.785292 2.838905 7.542643 8.416257 8.768925 9.583164 6.885564 5.159504 5.629469 5.055065 4.698088 5.509003 5.743138 3.409825 2.147203 3.842813 7.825310 1.081154 3.390000 4.789840 2.147278 9.021752 5.528324 4.712770 6.486113 5.803656 5.519627 6.175230 4.925127 0.000000 5.576705 2.858624 7.343957 7.095701 8.977815 8.811993 6.348409 5.587651 6.774034 6.296525 4.658460 5.161859 4.940822 3.408230 3.846481 2.142049 7.196505 3.391357 1.080999 5.255174 2.151423 8.609806 7.082924 5.506843 6.145202 4.652380 4.890825 4.541232 2.431585 4.288468 0.000000 4.376470 5.428040 7.531566 7.443078 7.722675 7.704925 5.661160 2.126402 3.211432 2.140217 3.625150 2.841179 4.861317 3.246396 3.575463 3.396577 6.969911 4.038008 3.879181 1.079208 4.167904 7.836573 3.132699 4.197396 3.737606 2.605548 5.540307 4.832431 3.713661 4.718514 4.475030 0.000000 7.750959 11.141832 2.595471 2.633735 2.000706 2.001426 3.296312 7.200839 7.258928 9.283248 5.614117 6.057779 4.549791 6.912123 7.822832 7.511535 2.184888 9.073802 8.799673 8.480145 9.495898 1.091162 8.557662 5.436732 5.376127 6.528305 4.686314 4.958928 7.132976 9.828281 9.370277 8.884210 0.000000 4.319899 8.210674 8.178862 8.827917 7.301017 8.102323 6.605118 3.102958 2.089490 2.138943 5.099321 4.434270 6.509210 5.431496 5.144819 6.472288 7.798999 5.976943 7.166477 3.115649 6.935868 8.082370 1.079002 4.711497 4.631219 5.144551 7.139796 7.072645 6.973110 6.110894 8.072815 4.145443 9.109365 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3122314 0.1215901 0.1012236 0 0 0 0 0 0 0 0 0 0 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 5.395730 0.000000 6.144329 9.084866 0.000000 6.935691 9.166641 2.184869 0.000000 6.644882 10.709284 2.789325 3.544095 0.000000 7.394121 10.778995 3.543726 2.776372 2.203856 0.000000 4.934899 8.169888 2.254897 2.255099 2.757601 2.761139 0.000000 4.126550 6.655572 6.378076 5.836396 6.295475 5.750193 4.203959 0.000000 3.934374 7.355075 6.800312 6.553841 6.268912 6.009928 4.643689 1.358611 0.000000 4.911630 6.620944 8.510052 7.995790 8.362457 7.843441 6.371921 2.190388 2.257627 0.000000 3.162625 6.084043 4.217465 4.163117 4.898114 4.855431 2.396941 2.477090 3.130343 4.415871 0.000000 4.257374 6.781512 5.050384 4.389995 5.239980 4.608247 2.895973 1.456781 2.453016 3.610529 1.542108 0.000000 4.172648 6.754871 2.829922 2.832122 4.132890 4.134864 1.461150 3.820304 4.504552 5.867444 1.525907 2.528600 0.000000 2.764452 4.566733 5.187379 5.207400 6.290178 6.309264 3.743926 2.972091 3.736095 4.334122 1.518041 2.535753 2.488703 0.000000 1.766227 4.011606 6.006910 6.393181 7.021874 7.360884 4.741354 3.670205 4.062253 4.521269 2.570758 3.642110 3.579049 1.399776 0.000000 4.038061 4.014727 5.725685 5.369459 7.154104 6.870123 4.439571 3.586611 4.647805 4.741241 2.526478 3.091095 3.074742 1.401571 2.384875 0.000000 6.088808 9.087001 1.378175 1.379668 2.367470 2.366073 1.332797 5.468595 5.938276 7.652174 3.646667 4.103009 2.387259 4.861431 5.871759 5.378010 0.000000 2.692811 2.719597 7.123238 7.482036 8.359464 8.671773 6.021070 4.686627 5.136679 5.073836 3.855936 4.798726 4.746525 2.447338 1.393520 2.776749 7.082545 0.000000 4.543213 2.730178 6.879179 6.609667 8.468252 8.248414 5.778512 4.619865 5.617898 5.275534 3.823329 4.386441 4.368723 2.446763 2.778379 1.389192 6.667761 2.423188 0.000000 4.703896 6.182968 7.512285 6.840136 7.614911 6.954758 5.398172 1.344685 2.208506 1.326177 3.462953 2.529614 4.810411 3.431635 3.978685 3.674544 6.629374 4.646173 4.385352 0.000000 3.990084 1.761692 7.489665 7.555270 8.986300 9.041912 6.437879 5.069152 5.806068 5.410688 4.322439 5.078380 5.045271 2.805066 2.390137 2.388068 7.406852 1.387699 1.390095 4.807101 0.000000 7.028970 10.495524 2.360661 2.359281 1.363420 1.364615 2.370657 6.167385 6.417707 8.324746 4.739840 4.929626 3.743547 6.114293 7.066402 6.739745 1.539318 8.356586 8.073315 7.412700 8.781362 0.000000 4.425509 7.290747 8.066596 7.777692 7.580882 7.281405 5.922689 2.094668 1.321871 1.361061 4.183238 3.493565 5.643807 4.419010 4.510719 5.178914 7.225300 5.313708 5.900918 2.101416 5.940821 7.733292 0.000000 2.575210 6.551287 4.317100 4.661962 4.569261 4.905693 2.552108 2.701782 2.847633 4.511603 1.089636 2.137036 2.121364 2.144125 2.658266 3.417699 3.841904 4.049180 4.589104 3.824821 4.817271 4.719654 3.967005 0.000000 4.860519 7.847326 4.777895 4.036359 4.487766 3.690961 2.532737 2.072586 2.660869 4.207865 2.171228 1.089422 2.755579 3.474408 4.529024 4.097895 3.656987 5.771563 5.431857 3.275187 6.127244 4.188327 3.850858 2.458393 0.000000 5.035465 6.655966 5.330452 4.290284 5.830084 4.893186 3.339523 2.064856 3.310770 3.925916 2.189844 1.090678 2.810532 2.810376 4.085008 2.836713 4.351029 5.051710 4.089829 2.655905 5.030764 5.280985 4.144626 3.058576 1.768450 0.000000 3.958403 6.575990 2.580351 3.280315 4.329534 4.782230 2.085470 4.631546 5.194031 6.555916 2.164982 3.480789 1.090530 2.701253 3.479266 3.351191 2.702355 4.554534 4.451739 5.576281 4.940991 4.103367 6.291863 2.479623 3.760624 3.806806 0.000000 5.003975 6.707012 3.150135 2.500953 4.750092 4.341108 2.086345 4.143969 5.070597 6.145521 2.184333 2.775073 1.091419 2.817661 4.085314 2.878828 2.633384 5.070857 4.140548 4.952203 5.071473 4.065263 6.133613 3.049765 3.077045 2.615461 1.785519 0.000000 4.909737 4.860655 5.488821 4.748447 6.949015 6.374657 4.191752 3.679837 4.898074 5.038985 2.707552 2.922803 2.937602 2.148230 3.371989 1.084005 4.997212 3.860667 2.130639 3.812455 3.365452 6.346399 5.522470 3.758349 3.823634 2.334220 3.435892 2.396436 0.000000 2.805726 2.863145 7.866062 8.408401 9.015485 9.498762 6.843609 5.445498 5.690541 5.582370 4.724658 5.693985 5.636744 3.423242 2.155140 3.858309 7.910267 1.081567 3.404659 5.374785 2.153773 9.135809 5.737808 4.730064 6.624342 6.039794 5.348083 6.054647 4.942231 0.000000 5.625451 2.877829 7.473399 6.994950 9.196908 8.807508 6.464896 5.345666 6.449370 5.906277 4.680036 5.072489 5.068572 3.424560 3.860746 2.153655 7.245358 3.404139 1.082370 4.972592 2.155199 8.675161 6.680687 5.538684 6.096277 4.571889 5.194695 4.634561 2.458828 4.299822 0.000000 5.275825 5.804005 7.695816 6.831138 8.092928 7.274245 5.683292 2.131658 3.235156 2.155026 3.768485 2.857158 4.942965 3.515888 4.214689 3.328768 6.824593 4.688753 3.899709 1.078720 4.531255 7.727661 3.159334 4.375288 3.702981 2.559097 5.718624 4.855645 3.314517 5.512982 4.287473 0.000000 7.980436 11.272493 2.614957 2.617742 2.013215 2.013381 3.308284 7.206257 7.500648 9.374555 5.703859 5.924697 4.563035 7.011382 7.978212 7.542703 2.187924 9.226704 8.842044 8.424070 9.593250 1.090679 8.813916 5.735330 5.206802 6.177278 4.810920 4.748236 7.089925 10.012693 9.379707 8.678444 0.000000 4.813939 7.952502 8.807736 8.655552 8.104748 7.950076 6.704781 3.135499 2.102297 2.154257 5.063539 4.479607 6.515997 5.302159 5.198943 6.148879 8.001996 5.945465 6.805190 3.143764 6.694532 8.399153 1.079413 4.678313 4.726332 5.194391 7.097898 7.091087 6.558075 6.206423 7.615526 4.173254 9.487363 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3029255 0.1166071 0.1004875 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= 602 602 602 602 602 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 2293.6430195291 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 -0.0404747573 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 2294.7859059434 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 -0.0406936836 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 2290.7617829656 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 -0.0404057319 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 2290.6835362056 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 -0.0403865013 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 2291.6260305705 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 -0.0404311442 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 2291.5652943394 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 -0.0404046636 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 2291.6509408292 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 -0.0403857765 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 2290.3791334896 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 -0.0402881128 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 2287.6255014796 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 -0.0400712508 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 2285.9681693980 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 -0.0399183466 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 2287.5583944026 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 -0.0400864065 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 2286.7614910599 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 -0.0399956997 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 2287.0865517001 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 -0.0400495859 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 2287.4592553286 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 -0.0400819597 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 2287.7342636151 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 -0.0401028756 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 2287.7435041050 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 -0.0401047733 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 2287.8097927061 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 -0.0401118298 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 2287.8664242347 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 -0.0401157270 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 2287.9022993787 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 -0.0401197932 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 2287.9060256214 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 -0.0401201694 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= 1.11D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.12D-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= 597 597 597 597 597 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.24846338843 -2061.40909083637 -0.160627447940 -2061.65720219483 -0.248111358456 -2061.66803918804 -0.010836993213 -2061.67674509098 -0.008705902944 -2061.67716122680 -0.000416135814 -2061.67720316464 -0.000041937841 -2061.67720557269 -0.000002408052 -2061.67720584989 -0.000000277199 -2061.67720589610 -0.000000046211 -2061.67720589767 -0.000000001571 -2061.67720589799 -0.000000000319 -2061.67720589822 -0.000000000231 -2061.67720589795 0.000000000273 -2061.67720589814 -0.000000000194 -2061.67720590 15 2.056111518778e+03 -9.503262577004e+03 3.067108537105e+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. 6.39114429e-01 -2.10766453e+00 -1.23007426e+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 0.001323839 -0.009445738 -0.011878137 -0.012836900 0.008668987 -0.000774213 0.000222638 0.006705783 -0.013032842 0.004794531 0.010079887 0.009929124 -0.002139267 -0.008141020 -0.007854169 0.001419096 -0.005198150 0.010178234 0.001969995 -0.010440730 0.000504857 0.003795300 0.008598755 0.007748389 0.013344528 -0.008365553 -0.009625654 -0.014432462 -0.005281503 -0.001022332 0.000923497 -0.000020915 -0.002663937 0.006958060 0.001828924 0.006304672 -0.008264666 0.008583006 0.001892289 0.002044128 0.000587556 0.000746204 -0.000972693 0.004647350 0.004598663 0.002174361 0.001735687 0.004499928 -0.003725842 -0.005049557 0.001462913 -0.003580560 -0.000175020 -0.003792322 0.000289583 0.002635739 0.004177983 -0.004940440 0.011671479 0.011487969 0.006147716 -0.004586552 0.000204614 0.005700730 0.004913404 -0.002129124 -0.005525031 -0.014542929 -0.009745889 0.000818985 0.000003787 0.001172697 0.001120940 -0.000000343 -0.001146123 -0.001076439 0.001010575 0.000176525 0.002501927 -0.001053313 -0.001435546 0.001644944 -0.001129223 0.000548323 0.000698384 -0.000675834 0.000201605 -0.000258074 -0.000013009 -0.000356401 -0.000734739 0.000974526 0.000530580 0.000739790 0.000496507 -0.000390593 -0.000199719 0.001339557 -0.000031575 0.000053859 -0.000362121 -0.000486714 0.014542929 0.005606900 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.68235571040 -2061.68235670863 -0.000000998231 -2061.68235671087 -0.000000002233 -2061.68235672031 -0.000000009442 -2061.68235672080 -0.000000000496 -2061.68235672099 -0.000000000181 -2061.68235672104 -0.000000000059 -2061.68235672083 0.000000000216 -2061.68235672 8 2.055415577501e+03 -9.441593078307e+03 3.036631837024e+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) PT168727.600S Thu Aug 26 01:59:01 2021 7.27683113e-01 -1.83598990e+00 -1.57050896e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6823567 4.108E-9 4.938E-6 -2.9077158,-6.1857529,9.0934686,-1.389467,2.9423053,3.8115327 C01 [X(C13H11Cl2F4N3O1)] 1.0619069 1.8286954 1.3766288 -0.000001039 -0.000003311 -0.000000863 -0.000001345 0.000002997 -0.000001841 -0.000004005 -0.000013713 0.000007446 0.000000129 0.000002138 0.000010296 -0.000001056 -0.000004107 -0.000001986 -0.000000110 -0.000001443 -0.000000653 -0.000009373 -0.000004661 0.000011992 0.000003610 -0.000002958 0.000009069 -0.000002320 -0.000003101 0.000000660 -0.000000739 0.000003482 0.000006186 -0.000002318 -0.000003815 0.000000115 -0.000000272 0.000008176 -0.000000218 0.000006929 -0.000000189 -0.000010914 0.000000545 -0.000000222 -0.000002242 0.000001753 0.000001651 0.000002451 -0.000001231 0.000001140 0.000001928 0.000009400 0.000007974 -0.000031191 -0.000001593 -0.000000459 -0.000001625 0.000002958 0.000000069 -0.000001841 -0.000002606 0.000004314 -0.000002111 0.000005191 -0.000001971 -0.000002780 -0.000000293 0.000003214 -0.000000307 0.000000017 0.000001735 0.000003814 -0.000002050 -0.000001942 0.000000934 -0.000000346 0.000000828 0.000001237 0.000000811 0.000002339 0.000001021 0.000000022 -0.000001242 -0.000001407 0.000001262 -0.000000484 -0.000001081 -0.000001371 0.000003453 -0.000002098 -0.000000232 -0.000001781 0.000000287 0.000001458 0.000002482 -0.000002537 0.000000981 0.000001882 0.000003569 -0.000001167 -0.000002459 -0.000001286 -0.000001600 -0.000000017 0.000005977 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-BELVIS16 PAULAPLA Optimization tetraconazole CONF254 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 CONF254 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/CONF254/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 1.7662 1.7617 1.3782 1.3797 1.3634 1.3646 1.4611 1.3328 1.3586 1.4568 1.3447 1.3219 1.3262 1.3611 1.5421 1.5259 1.518 1.0896 1.0894 1.0907 1.0905 1.0914 1.3998 1.4016 1.3935 1.3892 1.084 1.5393 1.3877 1.0816 1.3901 1.0824 1.0787 1.0907 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 34 117.3222 121.1779 109.5637 129.0562 102.7788 102.8802 111.01 111.9156 107.3381 109.6884 107.2207 109.5222 111.3488 108.1084 107.4295 110.0018 111.4062 108.4225 106.7079 108.7612 108.7778 110.5731 112.0739 109.8326 123.4893 119.7919 116.7136 121.2245 116.4135 122.3619 122.5016 119.049 118.4481 104.7904 112.5506 107.8968 112.4708 107.7261 111.0556 118.495 120.567 120.938 118.4622 120.7338 120.8035 110.1887 122.8144 126.9969 118.9533 119.5826 121.4641 107.7738 109.1435 109.7406 108.9836 109.6695 111.4503 114.585 121.8806 123.5339 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -175.8561 64.8404 -54.7597 -58.8844 59.2073 -179.9763 -175.8122 -0.5333 72.1821 -48.7623 -165.58 -102.086 136.9696 20.1519 0.6386 -179.3889 175.4357 -4.5918 0.2692 -179.4692 -0.4384 179.5906 0.097 179.8305 -177.8529 -58.0239 62.236 59.2232 179.0522 -60.6879 -60.9721 58.8569 179.1168 62.049 -179.8298 -56.924 -173.7517 -55.6304 67.2753 -54.9038 63.2174 -173.8768 -119.4332 59.709 116.8966 -63.9611 -0.5217 178.6206 -1.3661 178.7911 179.4672 -0.3756 -178.9896 0.5997 0.2096 179.7989 -179.677 0.4049 0.1729 -179.7451 0.1523 179.9129 -179.4394 0.3212 -65.3974 177.1425 55.9705 -178.0323 64.5076 -56.6644 58.3928 -59.0673 179.7607 -179.804 0.2141 0.1138 -179.8681 179.6469 -0.3713 -0.1136 179.8682 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00226 0.00277 0.00401 0.00405 0.00505 0.00671 0.00852 0.01105 0.01552 0.01692 0.01760 0.02187 0.02271 0.02396 0.02505 0.02737 0.02936 0.03135 0.03687 0.04299 0.04520 0.04781 0.04964 0.05084 0.05446 0.05837 0.05855 0.06700 0.07076 0.07328 0.08357 0.09200 0.10203 0.10442 0.10889 0.11439 0.11689 0.12140 0.12661 0.12801 0.13592 0.14971 0.15163 0.15478 0.17025 0.17401 0.17632 0.18211 0.18548 0.19614 0.19663 0.21005 0.21154 0.21680 0.22308 0.22485 0.23275 0.24358 0.24713 0.25226 0.25414 0.25439 0.26343 0.27220 0.28182 0.29210 0.30579 0.32407 0.33150 0.33525 0.33615 0.33764 0.33793 0.34264 0.34461 0.34925 0.34997 0.35547 0.36213 0.36447 0.36900 0.37012 0.37202 0.37335 0.37641 0.40322 0.42722 0.43235 0.44467 0.44679 0.46585 0.49567 0.49677 0.50812 0.52331 0.55297 Angle between quadratic step and forces= 65.77 degrees. 1 2 0.00031907 0.00000011 0.00000003 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 3.33769 3.32912 2.60437 2.60720 2.57649 2.57875 2.76117 2.51862 2.56740 2.75292 2.54109 2.49797 2.50611 2.57203 2.91416 2.88355 2.86868 2.05911 2.05871 2.06108 2.06080 2.06248 2.64519 2.64858 2.63337 2.62519 2.04847 2.90889 2.62237 2.04387 2.62690 2.04538 2.03849 2.06109 2.03980 2.04766 2.11495 1.91225 2.25246 1.79383 1.79560 1.93749 1.95330 1.87340 1.91442 1.87135 1.91152 1.94340 1.88685 1.87500 1.91989 1.94441 1.89233 1.86240 1.89824 1.89853 1.92986 1.95606 1.91694 2.15529 2.09076 2.03704 2.11577 2.03180 2.13562 2.13806 2.07780 2.06731 1.82894 1.96438 1.88315 1.96299 1.88018 1.93829 2.06813 2.10429 2.11077 2.06756 2.10720 2.10842 1.92316 2.14352 2.21651 2.07613 2.08711 2.11995 1.88101 1.90491 1.91533 1.90212 1.91409 1.94518 1.99989 2.12722 2.15607 -3.06927 1.13168 -0.95574 -1.02773 1.03336 -3.14118 -3.06850 -0.00931 1.25982 -0.85106 -2.88992 -1.78174 2.39057 0.35172 0.01115 -3.13093 3.06193 -0.08014 0.00470 -3.13233 -0.00765 3.13445 0.00169 3.13863 -3.10412 -1.01271 1.08622 1.03364 3.12505 -1.05920 -1.06416 1.02725 3.12618 1.08296 -3.13862 -0.99351 -3.03254 -0.97093 1.17418 -0.95825 1.10335 -3.03472 -2.08450 1.04212 2.04023 -1.11633 -0.00911 3.11752 -0.02384 3.12049 3.13229 -0.00656 -3.12396 0.01047 0.00366 3.13808 -3.13595 0.00707 0.00302 -3.13714 0.00266 3.14007 -3.13181 0.00561 -1.14140 3.09172 0.97687 -3.10725 1.12587 -0.98898 1.01915 -1.03092 3.13742 -3.13817 0.00374 0.00199 -3.13929 3.13543 -0.00648 -0.00198 3.13929 0.00000 0.00000 -0.00002 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 -0.00001 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 0.00001 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 0.00001 0.00002 -0.00010 0.00008 0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00004 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00003 0.00002 -0.00007 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00035 -0.00037 -0.00038 0.00061 0.00061 0.00054 0.00019 -0.00003 -0.00010 -0.00007 -0.00007 0.00016 0.00019 0.00020 0.00004 -0.00003 -0.00020 -0.00027 0.00001 0.00002 -0.00003 0.00004 0.00001 -0.00000 0.00010 0.00008 0.00008 0.00012 0.00010 0.00010 0.00012 0.00009 0.00009 -0.00010 -0.00006 -0.00008 -0.00008 -0.00004 -0.00006 -0.00009 -0.00005 -0.00007 -0.00032 -0.00026 -0.00032 -0.00026 -0.00032 -0.00025 0.00006 0.00004 -0.00001 -0.00002 -0.00005 -0.00002 0.00001 0.00004 0.00001 0.00001 0.00002 0.00003 -0.00000 -0.00000 -0.00003 -0.00003 0.00016 0.00016 0.00015 0.00015 0.00015 0.00014 0.00023 0.00023 0.00022 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00010 0.00008 0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00004 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00003 0.00002 -0.00007 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00035 -0.00037 -0.00038 0.00061 0.00061 0.00054 0.00019 -0.00003 -0.00010 -0.00007 -0.00007 0.00016 0.00019 0.00020 0.00004 -0.00003 -0.00020 -0.00027 0.00001 0.00002 -0.00003 0.00004 0.00001 -0.00000 0.00010 0.00008 0.00008 0.00012 0.00010 0.00010 0.00012 0.00009 0.00009 -0.00010 -0.00006 -0.00008 -0.00008 -0.00004 -0.00006 -0.00009 -0.00005 -0.00007 -0.00032 -0.00026 -0.00032 -0.00026 -0.00032 -0.00025 0.00006 0.00004 -0.00001 -0.00002 -0.00005 -0.00002 0.00001 0.00004 0.00001 0.00001 0.00002 0.00003 -0.00000 -0.00000 -0.00003 -0.00003 0.00016 0.00016 0.00015 0.00015 0.00015 0.00014 0.00023 0.00023 0.00022 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 3.33770 3.32913 2.60427 2.60728 2.57650 2.57874 2.76115 2.51864 2.56742 2.75292 2.54109 2.49797 2.50611 2.57204 2.91415 2.88355 2.86868 2.05911 2.05871 2.06108 2.06080 2.06249 2.64519 2.64859 2.63337 2.62519 2.04847 2.90887 2.62236 2.04386 2.62690 2.04538 2.03849 2.06108 2.03980 2.04760 2.11495 1.91224 2.25245 1.79383 1.79560 1.93749 1.95333 1.87339 1.91439 1.87137 1.91152 1.94339 1.88684 1.87501 1.91988 1.94444 1.89232 1.86242 1.89826 1.89852 1.92986 1.95603 1.91694 2.15529 2.09077 2.03703 2.11577 2.03179 2.13563 2.13805 2.07781 2.06730 1.82895 1.96441 1.88317 1.96292 1.88015 1.93831 2.06812 2.10430 2.11077 2.06756 2.10720 2.10842 1.92316 2.14351 2.21651 2.07613 2.08710 2.11995 1.88100 1.90490 1.91534 1.90214 1.91409 1.94517 1.99989 2.12722 2.15607 -3.06962 1.13131 -0.95612 -1.02712 1.03397 -3.14064 -3.06831 -0.00934 1.25971 -0.85114 -2.88998 -1.78158 2.39076 0.35192 0.01118 -3.13095 3.06173 -0.08041 0.00471 -3.13231 -0.00768 3.13449 0.00170 3.13863 -3.10401 -1.01263 1.08631 1.03376 3.12515 -1.05910 -1.06405 1.02734 3.12627 1.08286 -3.13868 -0.99359 -3.03261 -0.97097 1.17412 -0.95834 1.10330 -3.03479 -2.08482 1.04186 2.03991 -1.11659 -0.00942 3.11726 -0.02379 3.12054 3.13229 -0.00657 -3.12401 0.01045 0.00367 3.13812 -3.13595 0.00708 0.00304 -3.13712 0.00266 3.14007 -3.13184 0.00558 -1.14124 3.09188 0.97702 -3.10710 1.12602 -0.98884 1.01938 -1.03069 3.13764 -3.13818 0.00372 0.00197 -3.13931 3.13543 -0.00648 -0.00198 3.13930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.001127 0.000319 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.498050e-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 1.7662 1.7617 1.3782 1.3797 1.3634 1.3646 1.4611 1.3328 1.3586 1.4568 1.3447 1.3219 1.3262 1.3611 1.5421 1.5259 1.518 1.0896 1.0894 1.0907 1.0905 1.0914 1.3998 1.4016 1.3935 1.3892 1.084 1.5393 1.3877 1.0816 1.3901 1.0824 1.0787 1.0907 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 117.3222 121.1779 109.5637 129.0562 102.7788 102.8802 111.01 111.9156 107.3381 109.6884 107.2207 109.5222 111.3488 108.1084 107.4295 110.0018 111.4062 108.4225 106.7079 108.7612 108.7778 110.5731 112.0739 109.8326 123.4893 119.7919 116.7136 121.2245 116.4135 122.3619 122.5016 119.049 118.4481 104.7904 112.5506 107.8968 112.4708 107.7261 111.0556 118.495 120.567 120.938 118.4622 120.7338 120.8035 110.1887 122.8144 126.9969 118.9533 119.5826 121.4641 107.7738 109.1435 109.7406 108.9836 109.6695 111.4503 114.585 121.8806 123.5339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -175.8561 64.8404 -54.7597 -58.8844 59.2073 -179.9763 -175.8122 -0.5333 72.1821 -48.7623 -165.58 -102.086 136.9696 20.1519 0.6386 -179.3889 175.4357 -4.5918 0.2692 -179.4692 -0.4384 179.5906 0.097 179.8305 -177.8529 -58.0239 62.236 59.2232 179.0522 -60.6879 -60.9721 58.8569 179.1168 62.049 -179.8298 -56.924 -173.7517 -55.6304 67.2753 -54.9038 63.2174 -173.8768 -119.4332 59.709 116.8966 -63.9611 -0.5217 178.6206 -1.3661 178.7911 179.4672 -0.3756 -178.9896 0.5997 0.2096 179.7989 -179.677 0.4049 0.1729 -179.7451 0.1523 179.9129 -179.4394 0.3212 -65.3974 177.1425 55.9705 -178.0323 64.5076 -56.6644 58.3928 -59.0673 179.7607 -179.804 0.2141 0.1138 -179.8681 179.6469 -0.3713 -0.1136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2287.9060256214 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 -0.0401201694 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.395730 0.000000 6.144329 9.084866 0.000000 6.935691 9.166641 2.184869 0.000000 6.644882 10.709284 2.789325 3.544095 0.000000 7.394121 10.778995 3.543726 2.776372 2.203856 0.000000 4.934899 8.169888 2.254897 2.255099 2.757601 2.761139 0.000000 4.126550 6.655572 6.378076 5.836396 6.295475 5.750193 4.203959 0.000000 3.934374 7.355075 6.800312 6.553841 6.268912 6.009928 4.643689 1.358611 0.000000 4.911630 6.620944 8.510052 7.995790 8.362457 7.843441 6.371921 2.190388 2.257627 0.000000 3.162625 6.084043 4.217465 4.163117 4.898114 4.855431 2.396941 2.477090 3.130343 4.415871 0.000000 4.257374 6.781512 5.050384 4.389995 5.239980 4.608247 2.895973 1.456781 2.453016 3.610529 1.542108 0.000000 4.172648 6.754871 2.829922 2.832122 4.132890 4.134864 1.461150 3.820304 4.504552 5.867444 1.525907 2.528600 0.000000 2.764452 4.566733 5.187379 5.207400 6.290178 6.309264 3.743926 2.972091 3.736095 4.334122 1.518041 2.535753 2.488703 0.000000 1.766227 4.011606 6.006910 6.393181 7.021874 7.360884 4.741354 3.670205 4.062253 4.521269 2.570758 3.642110 3.579049 1.399776 0.000000 4.038061 4.014727 5.725685 5.369459 7.154104 6.870123 4.439571 3.586611 4.647805 4.741241 2.526478 3.091095 3.074742 1.401571 2.384875 0.000000 6.088808 9.087001 1.378175 1.379668 2.367470 2.366073 1.332797 5.468595 5.938276 7.652174 3.646667 4.103009 2.387259 4.861431 5.871759 5.378010 0.000000 2.692811 2.719597 7.123238 7.482036 8.359464 8.671773 6.021070 4.686627 5.136679 5.073836 3.855936 4.798726 4.746525 2.447338 1.393520 2.776749 7.082545 0.000000 4.543213 2.730178 6.879179 6.609667 8.468252 8.248414 5.778512 4.619865 5.617898 5.275534 3.823329 4.386441 4.368723 2.446763 2.778379 1.389192 6.667761 2.423188 0.000000 4.703896 6.182968 7.512285 6.840136 7.614911 6.954758 5.398172 1.344685 2.208506 1.326177 3.462953 2.529614 4.810411 3.431635 3.978685 3.674544 6.629374 4.646173 4.385352 0.000000 3.990084 1.761692 7.489665 7.555270 8.986300 9.041912 6.437879 5.069152 5.806068 5.410688 4.322439 5.078380 5.045271 2.805066 2.390137 2.388068 7.406852 1.387699 1.390095 4.807101 0.000000 7.028970 10.495524 2.360661 2.359281 1.363420 1.364615 2.370657 6.167385 6.417707 8.324746 4.739840 4.929626 3.743547 6.114293 7.066402 6.739745 1.539318 8.356586 8.073315 7.412700 8.781362 0.000000 4.425509 7.290747 8.066596 7.777692 7.580882 7.281405 5.922689 2.094668 1.321871 1.361061 4.183238 3.493565 5.643807 4.419010 4.510719 5.178914 7.225300 5.313708 5.900918 2.101416 5.940821 7.733292 0.000000 2.575210 6.551287 4.317100 4.661962 4.569261 4.905693 2.552108 2.701782 2.847633 4.511603 1.089636 2.137036 2.121364 2.144125 2.658266 3.417699 3.841904 4.049180 4.589104 3.824821 4.817271 4.719654 3.967005 0.000000 4.860519 7.847326 4.777895 4.036359 4.487766 3.690961 2.532737 2.072586 2.660869 4.207865 2.171228 1.089422 2.755579 3.474408 4.529024 4.097895 3.656987 5.771563 5.431857 3.275187 6.127244 4.188327 3.850858 2.458393 0.000000 5.035465 6.655966 5.330452 4.290284 5.830084 4.893186 3.339523 2.064856 3.310770 3.925916 2.189844 1.090678 2.810532 2.810376 4.085008 2.836713 4.351029 5.051710 4.089829 2.655905 5.030764 5.280985 4.144626 3.058576 1.768450 0.000000 3.958403 6.575990 2.580351 3.280315 4.329534 4.782230 2.085470 4.631546 5.194031 6.555916 2.164982 3.480789 1.090530 2.701253 3.479266 3.351191 2.702355 4.554534 4.451739 5.576281 4.940991 4.103367 6.291863 2.479623 3.760624 3.806806 0.000000 5.003975 6.707012 3.150135 2.500953 4.750092 4.341108 2.086345 4.143969 5.070597 6.145521 2.184333 2.775073 1.091419 2.817661 4.085314 2.878828 2.633384 5.070857 4.140548 4.952203 5.071473 4.065263 6.133613 3.049765 3.077045 2.615461 1.785519 0.000000 4.909737 4.860655 5.488821 4.748447 6.949015 6.374657 4.191752 3.679837 4.898074 5.038985 2.707552 2.922803 2.937602 2.148230 3.371989 1.084005 4.997212 3.860667 2.130639 3.812455 3.365452 6.346399 5.522470 3.758349 3.823634 2.334220 3.435892 2.396436 0.000000 2.805726 2.863145 7.866062 8.408401 9.015485 9.498762 6.843609 5.445498 5.690541 5.582370 4.724658 5.693985 5.636744 3.423242 2.155140 3.858309 7.910267 1.081567 3.404659 5.374785 2.153773 9.135809 5.737808 4.730064 6.624342 6.039794 5.348083 6.054647 4.942231 0.000000 5.625451 2.877829 7.473399 6.994950 9.196908 8.807508 6.464896 5.345666 6.449370 5.906277 4.680036 5.072489 5.068572 3.424560 3.860746 2.153655 7.245358 3.404139 1.082370 4.972592 2.155199 8.675161 6.680687 5.538684 6.096277 4.571889 5.194695 4.634561 2.458828 4.299822 0.000000 5.275825 5.804005 7.695816 6.831138 8.092928 7.274245 5.683292 2.131658 3.235156 2.155026 3.768485 2.857158 4.942965 3.515888 4.214689 3.328768 6.824593 4.688753 3.899709 1.078720 4.531255 7.727661 3.159334 4.375288 3.702981 2.559097 5.718624 4.855645 3.314517 5.512982 4.287473 0.000000 7.980436 11.272493 2.614957 2.617742 2.013215 2.013381 3.308284 7.206257 7.500648 9.374555 5.703859 5.924697 4.563035 7.011382 7.978212 7.542703 2.187924 9.226704 8.842044 8.424070 9.593250 1.090679 8.813916 5.735330 5.206802 6.177278 4.810920 4.748236 7.089925 10.012693 9.379707 8.678444 0.000000 4.813939 7.952502 8.807736 8.655552 8.104748 7.950076 6.704781 3.135499 2.102297 2.154257 5.063539 4.479607 6.515997 5.302159 5.198943 6.148879 8.001996 5.945465 6.805190 3.143764 6.694532 8.399153 1.079413 4.678313 4.726332 5.194391 7.097898 7.091087 6.558075 6.206423 7.615526 4.173254 9.487363 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3029255 0.1166071 0.1004875 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= 1.11D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.12D-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= 597 597 597 597 597 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68235672078 -2061.68235672083 -0.000000000045 -2061.68235672 2 2.055415577479e+03 -9.441593075877e+03 3.036631834616e+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. 10539 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= 780000000 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= 2.12D+02 5.86D+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= 4.90D+01 1.27D+00. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 4.00D-01 4.69D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 2.17D-03 3.56D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 6.21D-06 2.20D-04. 101 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 1.17D-08 1.01D-05. 54 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 1.70D-11 3.47D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 2.05D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 668 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.436 17.260 225.728 7.932 30.268 259.570 327.504 17.929 248.607 10.614 38.651 312.536 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT79188.100S Thu Aug 26 03:11:19 2021 7.27683102e-01 -1.83598983e+00 -1.57050902e+00 2.99435833e+02 1.72601918e+01 2.25727932e+02 7.93176264e+00 3.02681202e+01 2.59570475e+02 -0.0023 -0.0022 -0.0012 3.7732 9.5297 13.0723 20.7836 24.5873 29.5266 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 20.3203 24.3368 28.4309 33.1545 38.9281 57.8215 75.4445 88.9986 103.1848 126.0411 134.6710 166.1896 173.6162 186.7762 209.3436 216.7451 224.7775 303.6542 339.1931 351.4130 380.4004 398.1123 400.0085 411.0174 438.8940 452.7172 490.2036 531.6858 537.9985 568.6578 579.1237 590.8649 661.6770 664.7275 691.7765 710.7549 712.7419 741.8293 765.8234 818.3105 843.8594 855.2279 883.2394 890.0738 905.3951 916.9533 945.1469 984.5770 989.2854 1000.4744 1004.3998 1033.0423 1055.4164 1056.3904 1070.2521 1104.9790 1112.2575 1121.2811 1142.6120 1145.2618 1172.6288 1195.8748 1224.0208 1228.7296 1277.1643 1284.5253 1302.8159 1308.9570 1313.7163 1335.2282 1360.0770 1363.0733 1376.5818 1387.2583 1407.8387 1415.4287 1423.3581 1456.7259 1480.4052 1494.0297 1506.3438 1510.4593 1530.9284 1595.7221 1625.6071 3069.9188 3088.9103 3106.1026 3132.3608 3135.5479 3143.1672 3182.0545 3207.2983 3214.0607 3248.5731 3261.6568 13.8324 9.9429 9.5780 9.6074 10.3844 6.1970 11.1445 9.2919 6.6483 8.0371 8.2927 6.3907 5.9370 8.1486 6.0675 9.1116 6.6858 7.3715 6.6655 16.7335 3.3035 3.7443 6.4322 12.7155 5.8976 4.6657 4.6786 12.7493 4.4124 12.9864 4.5796 5.6364 4.5627 4.8544 3.6141 5.4251 5.7484 4.8305 3.8823 6.4301 1.5303 4.3245 1.4370 1.4233 1.4100 1.8577 7.1359 2.6429 1.3858 12.2568 5.2215 4.1770 7.2076 4.7985 8.5491 2.6825 3.6974 2.7460 1.9621 4.0984 1.6458 1.6654 2.2524 1.7777 2.8649 1.9006 1.7824 1.7127 2.3664 2.7287 1.3002 1.1435 2.2469 1.6511 1.5169 2.2445 1.9114 1.4173 2.7558 1.2496 1.1015 2.2020 3.4859 6.7204 5.9767 1.0564 1.0604 1.0848 1.1104 1.0902 1.1066 1.0897 1.0951 1.0936 1.0961 1.1001 0.0034 0.0035 0.0046 0.0062 0.0093 0.0122 0.0374 0.0434 0.0417 0.0752 0.0886 0.1040 0.1054 0.1675 0.1567 0.2522 0.1990 0.4005 0.4518 1.2175 0.2816 0.3497 0.6064 1.2656 0.6693 0.5634 0.6624 2.1235 0.7525 2.4742 0.9049 1.1594 1.1770 1.2638 1.0190 1.6147 1.7205 1.5662 1.3415 2.5369 0.6420 1.8636 0.6605 0.6644 0.6810 0.9203 3.7558 1.5095 0.7991 7.2284 3.1035 2.6263 4.7303 3.1550 5.7696 1.9297 2.6950 2.0341 1.5093 3.1672 1.3334 1.4033 1.9883 1.5814 2.7533 1.8476 1.7825 1.7289 2.4063 2.8662 1.4171 1.2517 2.5087 1.8722 1.7714 2.6494 2.2815 1.7720 3.5584 1.6434 1.4726 2.9600 4.8137 10.0824 9.3055 5.8658 5.9614 6.1665 6.4193 6.3149 6.4412 6.5010 6.6375 6.6561 6.8154 6.8955 0.1110 1.1902 0.4591 0.1887 0.6306 1.5103 5.9893 0.8028 1.5554 1.3389 1.2606 2.5527 0.0259 2.4776 0.4435 5.5182 9.0065 12.6397 6.0565 1.2237 2.4938 2.4614 9.1033 5.0260 5.9323 17.9765 31.6589 9.3183 2.3894 0.5302 15.9948 18.4774 20.7496 9.4674 34.8695 55.7623 32.8944 3.3212 14.0954 85.8930 62.1586 6.0237 24.9392 24.1819 9.7976 2.2257 14.4557 70.1689 7.0370 401.8683 248.3004 18.3345 222.9395 182.7828 370.6217 36.1198 18.9652 40.6015 70.0829 198.8457 7.1202 9.8093 15.8482 23.8909 11.6447 36.2135 24.8715 120.0297 324.4419 15.8425 30.0964 4.7770 4.7541 25.2428 8.3592 17.2940 0.7093 4.1641 24.0062 15.1444 4.7243 132.3384 98.2054 31.6143 61.9308 16.5719 14.9733 2.3002 9.0306 8.5909 6.7000 2.6098 0.0147 3.6580 1.5476 3.9148 0.01 -0.04 -0.05 0.01 -0.04 -0.05 -0.06 0.15 0.36 0.04 -0.34 0.20 -0.06 0.31 -0.14 0.04 -0.18 -0.29 -0.01 0.04 -0.13 -0.01 0.05 0.07 0.09 0.03 0.07 0.00 0.07 0.23 -0.01 0.01 -0.06 -0.04 0.04 -0.02 -0.00 0.02 -0.11 -0.01 -0.00 -0.06 0.00 -0.03 -0.05 -0.01 0.01 -0.06 -0.01 -0.03 0.09 0.01 -0.04 -0.05 -0.01 0.00 -0.06 -0.06 0.07 0.16 0.00 -0.03 -0.05 -0.01 0.01 -0.04 0.09 0.05 0.17 0.00 -0.02 -0.05 -0.03 0.03 -0.06 -0.09 0.09 -0.03 0.02 0.01 -0.12 -0.02 0.04 -0.12 -0.02 0.04 -0.07 0.01 -0.06 -0.04 -0.01 0.01 -0.07 -0.13 0.09 0.18 -0.01 -0.05 0.15 0.16 0.04 0.20 -0.01 -0.09 0.09 -0.05 0.23 -0.11 0.13 0.03 0.07 -0.04 -0.05 0.04 0.13 0.11 -0.13 -0.03 0.00 -0.17 0.04 -0.02 0.07 -0.02 -0.08 0.03 -0.20 -0.11 0.08 -0.08 -0.17 -0.14 0.04 -0.03 0.11 0.06 -0.03 0.12 0.04 -0.03 0.13 0.04 -0.02 0.08 0.00 -0.01 0.05 0.05 0.02 0.05 0.05 -0.00 0.02 -0.02 0.05 -0.00 0.03 0.09 -0.00 0.05 -0.11 -0.10 -0.01 0.12 -0.03 0.05 0.04 -0.11 -0.23 -0.17 -0.03 0.02 -0.04 0.12 0.03 0.02 0.20 0.16 -0.05 0.11 0.07 -0.01 0.15 0.02 -0.06 0.14 0.08 0.01 0.07 -0.04 0.06 -0.02 0.04 0.13 -0.03 0.19 -0.10 -0.16 0.05 0.05 -0.13 -0.37 -0.20 -0.02 -0.17 0.26 -0.09 -0.03 0.02 -0.08 0.14 -0.02 -0.06 -0.01 0.05 -0.04 0.06 0.04 -0.07 -0.08 0.08 -0.06 0.01 -0.06 0.06 0.03 -0.08 0.09 0.14 -0.03 0.03 0.01 -0.10 0.21 0.01 -0.09 0.05 0.01 -0.09 0.05 0.03 -0.08 0.06 0.01 -0.08 0.03 -0.07 0.07 -0.04 0.06 -0.19 0.05 0.04 0.00 -0.02 -0.08 0.10 -0.07 0.06 -0.16 0.02 -0.04 -0.12 0.19 -0.02 -0.02 -0.04 0.02 0.06 -0.08 0.12 -0.04 0.11 -0.00 -0.09 0.05 0.02 -0.10 0.03 -0.02 -0.09 0.06 0.04 -0.08 0.07 0.04 -0.09 0.07 0.11 -0.29 0.09 -0.14 0.22 -0.11 0.10 -0.25 0.04 -0.13 -0.17 0.25 0.04 0.11 -0.14 0.19 -0.01 0.09 -0.10 -0.09 0.07 0.03 -0.14 -0.06 0.06 -0.01 -0.00 -0.18 0.03 0.01 0.08 0.05 -0.12 -0.16 0.05 -0.12 -0.05 -0.02 0.15 0.10 0.04 0.02 0.10 0.05 0.01 0.25 0.22 -0.15 -0.04 0.01 0.11 0.04 -0.03 0.08 -0.06 -0.02 0.18 -0.04 0.02 0.06 -0.06 -0.05 0.04 -0.01 0.04 0.03 -0.05 0.01 0.02 -0.04 -0.10 0.01 0.01 0.00 -0.00 0.18 0.15 -0.08 -0.01 -0.07 -0.01 -0.04 0.04 -0.12 0.19 0.16 -0.09 -0.09 0.04 0.10 0.06 -0.08 0.09 0.05 -0.05 0.08 -0.07 0.03 0.23 -0.07 -0.08 0.21 0.00 0.08 0.04 -0.05 -0.15 0.00 0.04 0.02 -0.02 0.20 0.16 -0.09 -0.04 0.07 -0.21 0.22 0.19 -0.12 -0.10 0.18 -0.00 0.14 -0.17 -0.04 -0.11 -0.04 -0.01 -0.11 -0.06 -0.02 0.14 -0.17 -0.07 0.13 -0.18 -0.07 0.03 0.04 0.00 -0.04 0.09 0.07 -0.20 0.05 0.12 -0.11 -0.01 -0.04 0.02 0.12 0.07 0.03 0.15 0.11 -0.00 0.10 0.04 0.02 0.11 0.03 -0.01 0.10 0.00 0.08 0.08 0.02 -0.03 -0.05 -0.02 0.02 0.02 -0.02 0.11 0.01 -0.00 0.00 0.06 -0.03 0.09 -0.03 -0.02 0.05 -0.18 -0.07 -0.23 -0.01 0.06 0.01 0.08 0.09 0.01 0.19 0.18 0.11 0.16 0.09 -0.01 0.10 0.04 -0.03 0.11 0.04 0.09 0.11 0.04 -0.00 0.00 -0.04 0.15 -0.02 -0.00 0.12 0.09 -0.09 -0.02 -0.27 -0.10 -0.35 -0.06 0.08 -0.00 -0.09 0.05 0.01 0.03 -0.07 -0.03 0.01 0.01 -0.07 0.01 0.01 0.11 -0.08 -0.02 0.04 -0.03 -0.01 0.01 0.04 0.04 -0.03 0.02 -0.02 0.13 0.25 -0.21 -0.15 -0.12 0.08 -0.00 0.05 0.04 -0.02 0.03 0.01 0.00 0.05 0.08 0.01 0.01 0.03 0.00 -0.03 0.03 0.03 0.03 0.02 -0.01 0.01 0.01 0.01 -0.03 0.00 0.03 0.03 -0.01 -0.20 -0.19 0.15 0.02 0.01 -0.02 0.03 -0.05 -0.03 0.06 0.16 -0.15 -0.02 0.08 0.03 -0.03 0.05 0.00 -0.01 -0.01 0.02 0.01 0.07 0.11 -0.01 0.02 0.09 0.03 0.05 0.02 -0.00 -0.06 -0.00 0.04 0.05 -0.02 -0.34 -0.39 0.32 -0.01 -0.08 -0.08 0.15 0.29 -0.27 -0.08 -0.02 0.06 -0.02 0.02 -0.04 -0.04 -0.07 -0.20 0.07 0.19 -0.11 -0.29 0.27 0.01 0.37 -0.25 -0.14 0.02 0.01 0.01 -0.02 -0.03 0.06 -0.00 0.04 0.00 0.05 0.05 -0.07 -0.00 -0.03 0.09 -0.01 -0.03 0.09 0.02 -0.01 0.06 0.00 -0.05 0.08 -0.03 -0.03 0.05 0.03 -0.07 0.07 0.01 0.03 -0.05 -0.03 -0.02 0.02 0.03 -0.06 0.05 0.02 -0.02 0.01 -0.01 -0.03 0.02 0.02 -0.04 0.12 0.03 0.08 -0.07 -0.01 -0.05 0.09 -0.02 -0.02 0.10 0.01 -0.04 0.09 0.06 -0.01 0.06 -0.01 -0.02 0.06 0.05 -0.08 0.09 -0.06 0.00 0.00 0.05 -0.07 0.04 0.02 -0.06 0.03 -0.00 -0.19 0.51 0.05 0.14 -0.13 -0.06 -0.03 0.01 -0.10 0.09 -0.03 -0.05 0.14 0.06 0.08 -0.04 0.00 0.24 -0.15 -0.00 0.16 0.04 0.06 0.06 0.13 -0.14 -0.15 -0.03 0.06 -0.09 -0.03 0.05 0.06 0.25 -0.09 -0.03 -0.04 0.01 -0.16 -0.03 0.00 0.06 0.05 -0.04 0.00 -0.15 0.04 -0.03 -0.09 0.02 0.03 -0.23 0.07 0.05 0.07 -0.03 -0.04 -0.05 0.01 0.02 -0.21 0.06 -0.05 0.14 -0.03 -0.03 -0.09 0.02 0.11 -0.03 -0.04 0.03 0.14 -0.03 -0.03 -0.04 0.01 -0.16 -0.01 -0.09 -0.25 -0.04 0.02 0.17 0.04 -0.03 0.04 0.03 -0.04 0.04 -0.28 0.08 -0.07 0.03 -0.01 0.03 -0.26 0.08 -0.07 0.19 -0.05 0.05 -0.09 -0.16 0.10 0.17 -0.05 0.03 -0.03 -0.04 -0.03 0.01 0.02 -0.03 0.03 0.01 -0.15 0.17 0.05 0.15 0.02 -0.01 0.16 -0.09 -0.04 -0.02 0.08 0.20 0.03 -0.00 -0.15 0.06 -0.16 -0.04 -0.00 -0.03 0.13 -0.04 0.06 -0.07 -0.05 -0.05 -0.20 -0.01 0.06 0.15 -0.03 0.02 -0.05 -0.01 0.00 -0.04 -0.03 -0.01 -0.04 -0.04 0.08 0.08 -0.01 -0.00 -0.02 -0.03 -0.02 -0.02 -0.01 0.06 -0.05 -0.03 -0.01 -0.01 0.04 -0.04 0.02 0.04 -0.17 0.13 -0.11 0.21 -0.12 -0.01 -0.10 -0.32 -0.16 -0.11 -0.16 -0.06 0.14 0.24 0.06 -0.06 0.19 -0.04 -0.02 -0.04 0.00 -0.01 -0.01 -0.04 -0.04 -0.01 -0.05 0.18 -0.11 -0.04 -0.15 0.01 0.06 -0.28 0.25 0.13 0.01 -0.11 -0.01 0.06 0.03 0.14 -0.16 -0.01 -0.10 0.08 0.06 0.04 0.07 0.00 -0.08 -0.08 -0.05 -0.01 -0.13 0.29 -0.12 0.04 0.09 -0.12 0.10 0.05 -0.05 0.14 -0.05 0.00 -0.02 -0.06 -0.06 0.09 0.05 0.01 0.01 -0.13 0.03 -0.06 -0.08 0.06 -0.03 -0.06 0.03 -0.12 -0.05 0.00 -0.07 0.11 0.05 -0.02 -0.02 0.03 -0.13 -0.01 -0.08 0.07 0.03 0.04 -0.05 -0.01 -0.01 -0.03 0.04 -0.08 0.15 -0.03 0.00 -0.10 -0.03 -0.08 0.13 0.08 -0.04 0.15 0.02 -0.17 -0.17 -0.37 0.19 0.26 -0.23 0.03 -0.14 -0.06 0.06 0.02 -0.02 0.01 -0.17 0.01 -0.07 0.05 0.04 0.00 -0.01 0.04 -0.07 0.20 -0.08 -0.10 -0.01 -0.05 -0.10 -0.11 0.13 0.16 0.00 0.02 0.11 0.04 0.03 0.20 0.02 0.00 0.17 -0.01 -0.00 0.03 -0.05 0.05 0.01 -0.02 0.07 -0.00 0.05 0.02 0.01 -0.03 -0.05 -0.02 -0.09 -0.01 0.04 -0.00 0.10 0.02 -0.05 -0.10 -0.07 -0.00 -0.06 -0.08 0.01 -0.06 -0.17 0.14 -0.10 0.09 0.02 0.03 -0.09 0.04 -0.04 -0.21 0.21 -0.10 0.03 -0.07 0.03 -0.15 0.09 -0.04 0.11 0.01 0.01 -0.01 0.04 -0.05 -0.03 -0.19 0.03 0.03 0.00 0.21 0.13 0.06 0.06 0.01 -0.15 -0.22 0.08 0.09 -0.16 -0.19 0.17 -0.12 -0.05 -0.01 -0.01 -0.26 0.30 -0.12 0.05 -0.13 0.06 0.07 -0.05 -0.01 -0.02 0.09 -0.11 0.03 -0.04 -0.10 -0.07 0.04 0.09 -0.15 0.10 0.02 -0.10 0.05 -0.00 -0.00 -0.01 -0.01 0.02 0.01 0.00 -0.04 0.10 -0.03 0.19 0.08 0.07 0.05 0.13 0.06 0.03 -0.15 -0.04 -0.02 -0.01 0.02 0.19 0.08 0.16 -0.01 0.02 0.01 -0.01 -0.02 -0.09 -0.00 -0.03 -0.08 0.00 -0.12 -0.05 -0.07 0.07 -0.01 0.01 -0.03 -0.04 0.01 -0.17 -0.01 0.19 -0.08 0.02 -0.01 -0.09 -0.01 -0.03 0.01 -0.02 -0.05 -0.01 -0.01 -0.09 -0.10 0.07 0.18 0.03 0.39 0.36 0.16 0.11 0.04 0.03 0.02 -0.02 0.01 0.02 0.00 -0.15 -0.06 0.01 0.01 -0.04 0.01 -0.24 0.02 0.30 -0.15 0.02 -0.07 -0.04 -0.03 -0.18 -0.02 -0.04 0.07 -0.13 0.04 0.04 -0.09 0.02 -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 -0.01 -0.02 -0.01 0.01 -0.01 -0.00 0.01 -0.00 0.02 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.04 -0.01 -0.08 0.22 -0.07 0.04 -0.10 0.03 -0.00 -0.00 -0.00 -0.15 0.42 -0.13 0.04 -0.10 0.04 -0.01 0.00 0.01 -0.06 0.17 -0.05 -0.00 -0.00 -0.00 0.00 0.02 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 0.02 0.00 -0.02 0.02 0.10 -0.26 0.08 -0.21 0.57 -0.17 0.13 -0.33 0.11 -0.02 0.00 0.01 -0.00 0.00 -0.00 0.01 0.02 -0.01 0.23 0.09 -0.12 0.04 -0.06 -0.07 -0.10 0.09 0.02 -0.10 0.03 -0.01 -0.03 -0.02 -0.01 0.05 0.02 0.01 -0.04 0.07 -0.03 -0.13 -0.19 0.16 -0.06 -0.09 0.08 0.07 0.06 -0.07 -0.02 -0.12 0.08 -0.06 -0.12 0.11 -0.00 -0.09 0.19 -0.00 -0.09 0.00 0.02 -0.03 -0.00 -0.03 0.05 -0.04 -0.05 0.06 -0.01 -0.00 0.02 0.02 -0.07 0.17 -0.05 -0.05 -0.10 0.08 -0.03 0.09 -0.01 -0.02 0.01 -0.02 0.06 0.06 -0.06 -0.07 -0.10 0.08 -0.09 -0.04 0.12 -0.04 -0.09 0.10 0.11 0.04 0.35 -0.07 -0.28 0.26 -0.03 0.06 -0.04 0.01 -0.01 0.04 -0.13 0.27 -0.07 -0.08 -0.15 0.11 -0.05 -0.04 -0.01 0.14 0.16 -0.16 -0.04 -0.04 -0.07 -0.01 0.03 0.11 0.23 0.02 0.02 -0.09 -0.15 -0.03 -0.19 -0.08 -0.01 0.12 0.07 0.04 0.06 -0.03 -0.01 -0.04 0.03 0.00 -0.04 0.03 0.01 -0.04 0.05 0.02 0.00 0.06 0.02 -0.01 0.04 -0.02 0.01 -0.00 0.27 0.02 0.01 -0.06 0.01 -0.01 -0.08 0.03 -0.00 -0.07 0.05 -0.03 -0.07 0.03 -0.02 -0.07 0.02 -0.02 -0.07 -0.05 0.05 0.01 0.02 -0.02 -0.06 0.02 0.01 -0.05 -0.03 0.04 0.02 -0.11 0.16 -0.00 -0.02 0.07 -0.03 -0.02 0.04 -0.02 0.02 0.22 0.53 -0.10 -0.32 0.39 0.03 -0.00 -0.06 0.03 -0.03 -0.07 0.03 -0.02 -0.07 -0.06 0.06 0.01 0.06 0.04 0.03 -0.02 0.04 0.03 0.11 0.05 0.05 -0.06 -0.06 -0.18 0.25 0.11 0.08 -0.22 -0.07 -0.00 -0.12 -0.10 -0.01 0.24 0.09 0.06 -0.06 -0.04 0.04 0.09 0.07 -0.04 0.04 0.04 -0.02 -0.01 -0.06 0.01 -0.04 -0.01 -0.03 0.02 0.01 0.00 -0.05 0.00 -0.22 -0.07 0.03 0.06 -0.05 0.02 0.08 -0.08 -0.01 0.09 -0.02 0.04 -0.05 -0.07 -0.00 0.12 -0.05 -0.05 0.13 0.06 0.01 -0.03 -0.07 -0.03 0.11 0.00 0.03 -0.06 -0.02 -0.03 0.01 0.06 -0.09 -0.01 0.05 -0.06 0.03 0.03 0.02 -0.00 -0.10 -0.18 -0.44 0.03 0.27 -0.32 -0.10 -0.01 0.07 -0.06 0.01 0.13 -0.05 -0.08 0.14 0.10 0.01 -0.04 -0.04 -0.04 -0.01 -0.07 -0.07 0.04 0.13 0.03 -0.05 -0.12 -0.06 -0.11 0.03 -0.09 -0.05 0.24 -0.03 -0.01 0.09 0.05 0.01 -0.06 -0.03 -0.02 0.03 -0.06 -0.06 0.06 0.14 -0.04 -0.01 0.11 -0.01 -0.06 -0.01 0.03 -0.05 0.08 0.02 0.02 0.07 -0.00 -0.05 -0.01 0.23 -0.08 0.05 0.00 -0.06 0.01 0.02 -0.09 -0.01 0.04 0.06 -0.06 0.01 -0.08 -0.03 0.07 -0.07 -0.07 0.09 0.03 0.08 -0.02 -0.09 -0.06 0.08 0.03 -0.01 0.03 -0.08 0.02 0.04 -0.12 0.15 0.00 0.04 0.01 0.03 0.03 0.07 -0.01 -0.04 0.21 0.48 -0.16 -0.30 0.34 -0.11 -0.03 0.02 -0.05 -0.02 0.09 -0.06 -0.12 0.10 0.06 0.09 -0.04 0.05 0.03 0.01 -0.14 -0.03 0.08 0.00 0.01 -0.03 -0.11 -0.09 -0.01 -0.03 -0.02 -0.02 -0.07 -0.02 0.01 -0.14 -0.05 0.00 -0.14 -0.04 -0.03 0.25 0.18 0.08 0.04 0.06 -0.04 0.02 0.03 -0.02 -0.01 -0.02 0.01 0.09 0.01 0.05 -0.01 0.00 -0.01 0.27 0.20 -0.01 0.12 -0.18 0.07 0.04 -0.11 0.02 0.03 -0.11 0.07 0.11 -0.02 0.00 -0.03 0.02 -0.00 -0.09 0.15 -0.00 0.03 0.04 -0.03 -0.13 0.12 -0.02 0.06 -0.03 -0.01 -0.02 -0.02 0.02 0.04 0.05 0.04 0.01 -0.02 -0.09 -0.08 -0.06 0.03 0.31 0.08 -0.13 0.31 0.32 -0.06 0.02 -0.18 0.06 -0.01 0.05 0.02 -0.11 0.28 -0.05 0.05 0.05 -0.05 0.17 0.11 0.04 -0.05 -0.05 0.05 0.00 -0.02 -0.00 -0.12 -0.01 -0.03 0.03 0.01 0.00 0.01 0.01 0.00 -0.06 -0.05 0.00 -0.06 -0.04 -0.03 0.11 0.09 0.03 -0.11 -0.18 0.08 -0.02 -0.17 0.04 0.09 0.02 -0.04 0.07 0.12 -0.02 0.10 0.07 0.00 0.08 0.13 -0.01 -0.02 0.25 -0.06 -0.03 0.14 -0.06 -0.07 0.20 -0.03 0.05 -0.00 0.00 0.01 -0.02 0.00 0.04 -0.14 0.08 -0.06 -0.13 0.05 0.01 -0.18 0.07 0.03 -0.02 -0.00 0.11 -0.01 -0.05 0.04 0.13 -0.02 0.02 0.25 0.12 0.25 0.08 -0.02 0.07 0.09 -0.06 0.09 0.20 -0.04 -0.12 0.27 -0.07 0.04 -0.00 0.03 0.12 -0.26 0.11 -0.13 -0.17 0.10 0.08 0.03 0.02 0.22 0.07 -0.12 0.00 -0.00 -0.01 -0.06 -0.02 -0.01 -0.26 -0.29 -0.24 -0.28 -0.38 0.01 0.19 0.39 -0.02 0.19 0.30 0.26 0.09 -0.03 -0.00 -0.03 -0.04 0.01 -0.00 -0.04 -0.00 0.02 0.01 -0.00 0.06 0.04 0.01 0.04 0.03 0.00 0.05 0.05 -0.01 0.03 0.03 0.00 0.01 0.01 -0.01 0.01 0.03 0.01 0.00 -0.13 -0.04 0.00 -0.00 -0.01 0.01 -0.00 0.02 -0.02 -0.02 0.01 -0.02 -0.02 0.00 0.10 0.13 0.04 0.03 -0.01 -0.01 0.04 0.05 0.01 0.01 0.09 0.02 0.08 0.02 -0.00 0.03 0.03 -0.04 0.03 0.09 -0.02 -0.01 0.03 -0.00 0.02 0.01 0.00 0.03 -0.01 0.01 -0.04 -0.02 0.01 0.15 0.18 0.06 0.06 0.01 -0.02 0.04 0.00 -0.04 -0.02 -0.00 0.03 -0.00 0.01 0.00 0.03 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.01 -0.00 -0.03 -0.02 0.00 -0.05 -0.01 -0.15 0.03 -0.08 -0.13 -0.03 0.05 0.06 -0.02 -0.00 0.16 0.07 0.03 0.18 -0.04 0.02 -0.02 -0.01 -0.01 0.07 -0.05 -0.03 0.02 0.06 0.02 0.04 -0.01 0.00 -0.00 -0.04 -0.02 -0.04 0.06 0.01 -0.03 -0.10 0.08 -0.08 0.01 -0.01 -0.07 -0.01 0.00 -0.01 0.05 -0.05 0.03 -0.02 -0.09 0.19 -0.01 0.15 0.50 0.46 -0.06 0.15 -0.01 -0.10 -0.16 -0.07 0.19 -0.09 0.09 0.04 0.07 -0.08 -0.04 -0.07 0.11 0.03 -0.06 -0.19 0.17 -0.10 -0.02 -0.01 -0.02 0.13 -0.11 0.12 -0.07 -0.04 -0.04 0.10 0.01 -0.05 0.00 0.00 0.00 -0.03 0.01 -0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.02 0.01 -0.01 -0.04 -0.02 -0.05 -0.01 -0.04 -0.04 -0.01 0.05 0.03 0.01 -0.04 -0.09 0.13 0.09 0.04 0.03 -0.04 0.02 0.02 -0.05 -0.09 0.06 -0.01 -0.04 -0.07 -0.09 -0.04 0.01 0.00 0.00 0.04 0.05 0.14 -0.12 0.02 0.13 -0.06 0.03 -0.02 -0.03 0.08 0.18 0.01 -0.00 0.01 0.02 -0.00 0.01 -0.06 -0.08 -0.06 0.04 0.22 0.41 0.48 0.19 -0.04 0.04 0.05 0.12 0.04 -0.16 0.07 -0.14 -0.16 -0.09 0.12 0.08 0.21 -0.26 0.00 0.19 -0.11 0.07 -0.02 0.02 0.00 0.02 0.07 -0.01 0.04 0.04 0.09 0.24 -0.14 -0.06 -0.01 -0.00 0.03 0.03 -0.05 0.05 -0.01 0.02 0.01 0.01 -0.01 -0.02 0.01 -0.04 -0.04 -0.04 -0.04 -0.01 -0.02 -0.02 -0.01 -0.02 -0.02 0.05 0.02 0.07 -0.05 -0.16 0.14 0.10 -0.03 0.01 -0.12 0.02 0.07 -0.04 -0.08 0.13 0.01 0.00 0.03 -0.11 -0.06 -0.02 0.01 0.00 0.11 -0.01 -0.12 -0.03 -0.01 -0.14 -0.05 0.03 -0.00 -0.02 0.02 -0.13 -0.01 -0.00 0.02 0.00 0.02 0.01 0.03 -0.07 -0.14 0.06 0.24 0.29 0.42 0.24 -0.11 -0.02 0.05 0.21 0.03 -0.35 0.11 0.06 -0.14 -0.04 0.11 -0.05 -0.12 -0.01 0.02 -0.17 -0.09 0.06 -0.01 -0.03 -0.02 0.02 0.04 0.02 0.02 -0.01 0.01 0.04 -0.00 -0.01 -0.02 -0.30 -0.04 0.06 0.30 -0.01 0.09 -0.19 -0.17 -0.24 0.19 0.28 -0.09 -0.00 -0.12 0.39 -0.01 -0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.00 0.02 -0.01 -0.06 0.03 0.02 -0.03 0.02 -0.04 0.05 0.01 -0.00 -0.05 0.04 0.01 -0.02 -0.02 -0.03 -0.03 0.01 -0.02 0.05 0.04 0.01 0.02 -0.04 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 0.03 0.02 0.08 -0.26 -0.01 0.01 -0.00 -0.02 -0.00 -0.05 0.02 0.03 0.01 0.04 0.06 -0.05 -0.19 -0.11 -0.08 0.22 0.08 -0.00 -0.03 -0.06 -0.04 0.06 0.00 0.04 -0.07 -0.01 0.02 -0.01 0.00 0.01 0.02 0.13 -0.36 -0.00 0.02 -0.01 0.04 0.06 0.13 0.11 0.06 -0.00 -0.00 -0.03 -0.05 -0.01 -0.05 0.02 -0.03 -0.01 0.01 -0.03 -0.01 -0.01 0.10 0.11 0.03 0.02 0.03 -0.04 0.02 0.03 -0.04 -0.02 -0.01 0.02 -0.13 -0.13 0.02 -0.07 -0.08 0.10 0.09 0.04 0.02 -0.14 -0.11 -0.08 -0.04 -0.03 0.02 -0.20 0.11 -0.19 0.06 0.00 0.00 -0.06 0.07 -0.05 -0.08 -0.16 -0.11 0.01 0.04 -0.03 0.07 -0.14 -0.01 0.06 -0.00 0.00 -0.01 -0.01 0.02 -0.26 -0.17 0.06 -0.05 -0.15 0.21 0.04 -0.06 0.07 0.19 -0.02 -0.02 0.12 0.09 0.00 -0.22 0.32 -0.22 -0.18 0.22 -0.15 -0.16 -0.22 -0.06 0.01 0.07 -0.05 0.11 0.06 0.03 -0.02 -0.04 0.05 -0.03 -0.02 -0.05 -0.07 -0.01 -0.01 -0.07 0.03 0.07 -0.06 0.07 -0.03 -0.00 0.01 -0.01 -0.00 0.01 0.01 0.01 -0.07 -0.02 0.01 0.04 -0.03 -0.01 0.07 -0.03 -0.06 0.03 0.03 0.14 -0.14 0.00 0.01 -0.06 -0.02 0.10 -0.20 0.00 0.11 -0.04 0.06 0.08 -0.07 0.01 -0.01 0.24 -0.00 0.03 -0.01 -0.00 -0.01 0.13 -0.02 0.09 -0.04 0.10 -0.01 0.08 -0.02 0.04 -0.12 0.07 0.03 -0.00 -0.00 -0.05 0.03 0.02 0.24 -0.16 -0.00 0.01 -0.05 -0.11 -0.06 -0.06 -0.01 0.12 -0.14 0.08 0.08 -0.29 0.03 -0.12 0.46 -0.08 -0.07 0.41 -0.08 0.14 -0.04 0.08 -0.02 0.13 -0.05 0.05 0.02 0.01 -0.07 -0.01 0.06 0.01 -0.02 0.00 0.01 0.02 0.00 -0.05 0.02 0.04 -0.05 0.03 -0.03 -0.02 0.01 0.00 -0.02 -0.00 0.00 0.08 -0.00 -0.00 0.01 0.02 -0.03 -0.00 0.05 -0.03 -0.04 0.02 0.02 0.04 -0.14 0.02 -0.01 -0.08 0.03 0.11 -0.14 -0.01 -0.07 0.13 -0.02 -0.16 0.34 -0.09 0.02 -0.08 0.04 0.07 -0.02 -0.01 0.02 -0.16 0.04 -0.03 0.07 -0.04 -0.01 0.06 -0.02 0.03 -0.08 0.01 0.07 -0.00 0.00 -0.04 0.02 0.02 0.09 -0.19 0.03 -0.00 -0.10 -0.04 -0.08 -0.12 0.05 0.18 -0.13 0.01 0.16 -0.16 -0.00 0.14 -0.33 0.13 0.13 -0.51 0.14 -0.04 0.12 -0.06 -0.02 0.10 -0.04 0.12 0.06 0.03 -0.05 -0.01 0.05 0.02 0.02 0.00 0.08 0.03 0.02 -0.05 -0.03 0.36 -0.04 0.22 -0.28 -0.03 0.16 -0.26 -0.03 -0.01 0.29 0.15 -0.15 -0.05 -0.00 -0.01 0.01 -0.01 -0.04 0.03 0.03 -0.01 -0.02 -0.04 0.10 -0.04 0.02 0.08 -0.05 0.01 0.09 -0.00 -0.10 -0.00 0.04 -0.10 -0.13 0.08 -0.07 -0.02 0.04 0.08 -0.22 -0.06 -0.13 -0.04 -0.02 -0.04 -0.07 -0.05 -0.00 -0.05 0.02 -0.06 0.05 -0.09 0.11 -0.20 -0.07 0.03 -0.01 -0.02 -0.07 0.17 -0.07 0.01 0.09 0.06 0.10 0.14 -0.08 -0.06 0.11 0.01 -0.05 0.06 0.01 -0.03 0.02 0.07 -0.21 -0.07 -0.08 0.01 -0.13 -0.04 -0.00 -0.09 0.04 0.19 -0.12 -0.04 0.04 0.02 -0.04 -0.02 -0.00 0.03 -0.06 -0.03 -0.03 0.02 0.02 0.05 0.03 0.01 -0.07 0.01 0.05 -0.06 -0.00 -0.02 0.09 -0.03 -0.04 -0.00 0.00 0.01 -0.02 0.02 0.01 -0.03 -0.00 -0.01 0.01 -0.01 0.04 0.19 -0.10 -0.09 0.12 -0.05 0.09 0.03 0.10 -0.01 -0.14 0.16 0.10 -0.13 0.02 -0.03 -0.14 -0.04 -0.03 -0.03 0.18 0.06 0.01 -0.04 0.02 0.03 0.01 0.02 -0.03 0.04 -0.01 0.10 -0.04 -0.06 -0.01 0.00 -0.02 0.01 -0.14 -0.02 0.24 -0.06 -0.14 -0.16 -0.30 -0.31 0.22 -0.05 -0.05 -0.13 -0.16 0.30 -0.05 -0.07 -0.12 -0.21 0.29 0.11 0.10 -0.16 0.03 0.06 0.02 0.03 -0.04 -0.08 -0.10 -0.02 -0.01 -0.04 0.03 0.00 0.01 -0.00 0.01 0.00 0.00 -0.09 0.43 -0.10 0.07 -0.28 -0.36 0.07 0.07 0.15 -0.08 -0.13 0.04 0.01 -0.14 0.39 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.00 0.01 -0.01 -0.03 0.03 0.00 -0.04 0.01 -0.05 0.05 -0.03 0.04 -0.00 -0.01 -0.06 0.03 -0.02 0.02 0.01 0.03 0.06 -0.21 -0.02 -0.03 0.00 0.01 -0.04 0.00 -0.01 0.00 0.01 -0.04 0.07 -0.03 0.03 -0.01 0.09 -0.01 0.01 -0.00 0.00 0.02 -0.04 0.03 0.01 -0.02 0.03 0.03 -0.05 -0.20 -0.18 -0.14 0.23 0.15 -0.03 0.02 -0.02 0.03 -0.02 -0.07 0.01 0.06 -0.16 0.04 -0.02 -0.00 0.02 0.05 -0.03 0.23 -0.00 0.02 -0.00 -0.01 0.02 0.01 0.00 -0.01 -0.00 -0.05 -0.04 0.06 -0.06 0.04 -0.03 -0.00 -0.05 0.12 0.02 0.05 -0.13 0.05 -0.07 -0.06 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.01 0.08 -0.03 -0.05 0.05 -0.01 -0.03 -0.01 -0.05 0.15 -0.08 0.07 -0.12 0.01 -0.04 0.05 -0.06 0.07 -0.04 0.00 0.06 -0.07 0.02 0.02 -0.13 0.03 -0.00 0.01 -0.01 -0.10 0.28 -0.07 0.09 0.10 0.03 -0.00 -0.00 0.00 -0.02 -0.04 0.10 -0.01 -0.06 -0.11 -0.15 -0.16 0.11 0.01 -0.06 -0.04 -0.08 0.03 -0.03 0.01 -0.15 -0.02 0.15 -0.28 0.10 0.16 -0.58 0.18 -0.01 0.02 -0.01 0.19 0.22 0.06 -0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 0.01 -0.00 -0.07 -0.03 0.11 -0.06 0.03 -0.12 0.02 -0.05 0.20 0.03 0.07 -0.19 0.03 -0.15 -0.03 0.00 0.01 -0.00 0.00 -0.03 0.02 0.03 -0.01 -0.01 -0.02 0.11 0.03 -0.01 0.07 -0.01 -0.07 0.08 0.01 0.04 -0.13 0.03 -0.03 0.06 -0.03 0.00 -0.09 0.01 0.06 -0.08 -0.03 -0.03 0.07 -0.03 -0.07 0.09 -0.05 -0.00 -0.04 0.01 0.07 -0.23 0.06 0.08 0.14 0.05 0.02 -0.01 -0.01 -0.07 0.15 0.02 -0.01 0.06 -0.01 -0.00 0.05 -0.01 -0.17 0.06 -0.03 -0.18 0.12 -0.01 -0.08 0.07 -0.05 -0.11 0.29 -0.10 -0.22 0.47 -0.16 -0.00 -0.07 0.03 0.19 0.29 0.10 0.03 -0.00 -0.02 -0.00 0.00 0.01 -0.05 -0.02 0.01 -0.00 -0.02 0.03 0.00 -0.00 -0.04 -0.00 0.00 0.01 -0.00 0.01 -0.01 0.02 0.01 0.02 -0.12 -0.11 0.13 0.10 0.06 -0.06 -0.03 -0.12 0.06 -0.12 -0.03 -0.12 -0.12 0.04 0.02 -0.02 0.02 -0.01 -0.05 -0.04 -0.05 -0.06 -0.01 -0.00 0.18 0.03 -0.13 0.02 -0.02 -0.01 -0.07 0.01 0.13 0.16 0.07 0.04 0.11 0.08 -0.11 0.09 0.06 0.05 0.04 0.00 0.00 0.04 -0.03 -0.02 -0.15 -0.02 -0.12 -0.15 0.07 0.27 0.07 0.23 -0.07 -0.05 0.10 0.07 0.06 -0.09 0.03 0.21 0.07 -0.11 -0.08 -0.02 0.12 0.08 0.05 0.08 0.37 0.32 -0.34 0.07 0.04 0.02 0.06 0.03 -0.07 -0.00 0.00 0.02 -0.05 -0.02 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.02 0.02 0.00 0.14 0.15 -0.15 -0.09 -0.08 0.09 0.06 0.11 -0.08 -0.12 -0.05 -0.04 0.00 -0.05 -0.01 -0.01 -0.01 -0.01 -0.05 -0.04 -0.07 -0.06 -0.02 -0.01 0.18 0.02 -0.16 0.02 -0.01 -0.00 -0.08 0.01 0.14 0.16 0.07 0.04 -0.11 -0.11 0.12 0.09 0.06 0.06 0.04 -0.00 0.00 -0.02 0.01 0.01 -0.16 -0.04 -0.04 0.05 -0.19 0.12 0.11 0.01 -0.05 0.01 -0.01 -0.01 0.04 -0.02 -0.00 0.21 0.04 -0.15 -0.08 -0.00 0.13 0.05 0.03 0.09 -0.37 -0.41 0.39 0.07 0.03 0.01 -0.07 -0.05 0.06 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.06 0.05 -0.06 -0.14 -0.15 0.13 -0.14 -0.14 0.14 0.01 0.00 0.03 0.06 -0.03 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.01 0.00 0.04 0.08 -0.04 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.12 0.19 -0.14 -0.00 0.00 0.03 0.09 -0.09 -0.07 0.00 -0.08 0.01 0.02 -0.04 -0.04 -0.02 0.05 -0.02 0.01 -0.03 -0.03 -0.03 0.02 0.01 -0.02 0.01 0.01 0.11 0.21 -0.15 -0.00 -0.00 -0.00 0.41 0.55 -0.45 -0.02 -0.03 -0.06 -0.04 -0.02 -0.01 -0.02 0.05 -0.05 -0.03 0.01 0.06 -0.04 -0.00 -0.04 -0.04 -0.03 0.03 0.02 -0.01 0.01 0.02 0.08 -0.03 0.00 -0.05 0.04 0.02 -0.04 -0.00 -0.20 -0.03 -0.09 -0.16 0.02 0.07 -0.12 -0.03 -0.03 -0.05 0.02 0.09 0.16 0.10 0.13 -0.07 0.00 0.16 0.12 0.01 0.01 0.23 0.07 -0.06 -0.01 -0.02 -0.05 0.01 -0.03 -0.01 0.09 0.03 -0.01 0.24 -0.03 -0.00 0.05 -0.01 -0.03 -0.15 -0.05 -0.09 -0.14 -0.10 0.38 0.09 0.18 -0.02 -0.16 0.08 0.08 -0.06 -0.16 0.02 0.00 0.10 0.22 0.22 0.07 -0.08 0.07 0.04 -0.10 0.02 -0.10 0.03 0.36 0.12 0.05 0.07 0.05 -0.08 0.01 0.02 0.03 0.02 0.01 0.01 -0.04 0.13 -0.13 -0.05 0.03 0.18 -0.05 -0.01 -0.07 -0.05 -0.05 0.05 -0.00 -0.11 -0.05 -0.03 -0.04 0.03 0.02 0.02 -0.03 0.01 0.01 -0.01 0.08 0.10 0.10 0.05 0.04 -0.00 -0.10 -0.09 -0.02 -0.02 0.12 -0.10 -0.04 -0.17 -0.05 0.07 -0.09 -0.09 0.15 0.04 0.02 -0.14 0.02 0.02 -0.03 0.07 0.00 -0.00 0.01 -0.01 -0.01 -0.09 0.04 0.25 -0.05 -0.01 -0.01 -0.02 0.01 0.08 0.05 0.12 0.05 0.10 -0.30 -0.19 -0.13 0.09 -0.15 -0.13 -0.07 -0.21 0.01 -0.05 0.04 -0.24 -0.11 -0.20 0.24 -0.03 -0.13 0.14 0.01 0.02 0.04 -0.04 0.37 0.09 0.04 -0.03 -0.06 0.05 -0.01 -0.00 -0.02 -0.02 -0.01 -0.00 0.02 -0.06 0.05 0.02 -0.02 -0.07 0.01 0.00 0.02 0.01 0.01 -0.01 0.02 0.10 0.02 0.01 -0.08 0.01 -0.02 0.05 -0.02 -0.03 0.04 0.01 -0.07 -0.04 -0.03 0.10 -0.16 -0.02 0.00 0.00 -0.00 -0.15 0.29 -0.07 0.12 -0.17 0.12 0.03 -0.10 0.06 -0.03 -0.01 -0.00 0.03 0.10 -0.02 -0.04 0.12 -0.07 0.00 0.03 0.02 0.10 -0.11 0.04 -0.04 0.01 0.00 -0.05 0.03 0.02 -0.06 -0.01 -0.04 0.10 -0.17 0.04 0.12 -0.17 -0.02 0.09 -0.05 -0.05 0.11 0.05 -0.03 0.21 -0.45 0.21 -0.12 0.45 -0.14 -0.01 0.08 -0.06 -0.03 0.10 -0.01 -0.05 -0.00 -0.00 -0.06 0.01 0.05 -0.00 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.01 0.02 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.01 -0.16 0.03 -0.04 0.09 -0.02 -0.05 0.07 0.02 -0.05 0.03 0.01 0.22 -0.21 -0.13 -0.11 0.08 0.02 0.02 -0.13 0.05 -0.01 0.09 0.01 -0.01 0.02 -0.01 0.03 -0.00 -0.00 0.04 -0.01 0.02 0.03 -0.06 -0.01 0.02 0.05 0.05 0.02 0.07 -0.01 0.10 -0.01 0.00 -0.09 0.07 0.04 -0.13 0.25 -0.07 0.20 -0.21 0.07 0.34 -0.16 -0.17 -0.10 -0.07 -0.15 -0.20 0.31 -0.06 -0.10 0.30 -0.08 0.07 -0.15 0.05 -0.04 0.08 -0.05 0.00 0.20 -0.03 0.16 0.06 0.02 -0.10 0.04 0.07 0.02 0.03 0.06 0.06 0.03 0.01 0.01 -0.05 0.03 0.01 -0.02 -0.05 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.02 0.10 0.04 0.02 -0.01 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.10 -0.04 -0.10 -0.06 -0.13 0.04 -0.12 0.02 -0.03 0.13 0.05 -0.06 -0.00 -0.09 -0.26 0.05 0.05 0.12 0.00 0.02 0.01 -0.02 -0.08 -0.23 0.05 0.11 0.29 0.01 0.01 0.01 -0.28 -0.11 -0.04 0.11 -0.01 0.00 -0.01 0.01 0.01 -0.12 -0.05 -0.09 -0.06 -0.21 0.36 0.19 -0.00 -0.04 -0.12 0.12 0.07 -0.02 -0.10 0.01 -0.15 -0.04 -0.03 0.17 0.04 -0.09 0.29 0.20 0.17 -0.02 -0.00 0.03 0.17 0.06 0.03 -0.01 0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.03 0.02 0.01 -0.01 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.06 0.02 -0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.02 0.00 0.03 0.01 -0.02 -0.06 -0.01 -0.03 0.07 -0.02 0.00 -0.01 0.01 0.03 -0.08 0.01 -0.01 0.02 0.01 -0.00 0.01 0.01 0.03 -0.11 0.02 -0.01 -0.00 -0.01 -0.01 0.06 -0.01 0.02 -0.00 -0.00 0.01 -0.01 -0.00 0.05 -0.06 0.04 0.01 0.04 -0.12 -0.10 -0.01 0.04 0.04 -0.07 -0.00 0.01 -0.04 -0.01 -0.19 0.50 -0.16 0.00 -0.01 0.01 -0.28 0.69 -0.23 -0.00 -0.00 -0.01 0.03 0.01 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.02 -0.11 0.06 0.03 -0.05 -0.12 -0.03 -0.00 -0.00 -0.03 -0.00 0.00 -0.07 0.22 0.06 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.07 -0.01 0.07 0.07 0.12 -0.03 -0.20 -0.11 -0.02 0.04 -0.10 0.04 -0.01 0.03 0.02 -0.03 0.04 -0.05 -0.03 0.10 0.04 -0.01 -0.00 0.03 -0.04 0.04 -0.06 -0.02 -0.00 -0.01 0.04 -0.01 0.02 0.19 -0.02 0.00 0.01 -0.01 -0.01 0.18 -0.16 0.10 0.07 0.18 -0.35 -0.20 -0.02 0.05 -0.05 -0.14 -0.02 -0.06 -0.05 -0.04 0.10 -0.28 0.05 -0.02 -0.03 0.02 0.10 -0.49 0.12 0.01 0.02 -0.03 0.28 0.09 0.03 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.03 -0.02 0.01 0.01 -0.00 0.02 0.03 -0.03 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.10 -0.12 0.10 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.02 0.02 -0.02 0.00 0.01 0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.02 -0.03 -0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 0.01 0.49 0.62 -0.55 -0.01 -0.00 -0.00 0.09 0.11 -0.10 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.02 0.05 -0.02 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.06 -0.16 0.05 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.02 0.06 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.06 0.02 -0.33 0.88 -0.27 -0.01 0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.02 -0.02 0.01 0.02 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 -0.09 -0.12 0.10 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.09 -0.12 0.11 0.00 0.00 0.00 0.49 0.62 -0.55 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.03 0.03 -0.01 -0.01 -0.02 -0.01 -0.03 -0.01 0.01 0.01 0.08 0.05 -0.09 0.01 -0.08 0.13 -0.04 0.10 -0.11 0.02 -0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.04 0.00 0.04 -0.01 -0.03 -0.04 -0.01 -0.00 0.01 0.02 0.01 -0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.26 -0.20 -0.01 0.05 -0.14 -0.06 -0.12 -0.22 0.19 -0.25 0.53 0.33 0.03 -0.45 0.10 0.00 -0.01 -0.00 -0.06 -0.03 0.03 -0.05 0.02 -0.04 -0.00 0.08 -0.04 0.02 0.01 0.00 0.02 -0.01 0.04 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.09 -0.05 -0.15 -0.17 0.13 -0.00 0.39 -0.19 0.14 0.02 0.02 0.01 -0.06 -0.01 -0.02 0.00 -0.02 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.00 -0.18 -0.21 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 0.27 0.25 0.06 0.05 -0.01 -0.10 0.08 0.07 0.11 -0.07 -0.03 0.01 -0.03 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.00 0.01 -0.04 0.01 -0.01 -0.37 0.10 -0.25 0.01 -0.00 -0.00 -0.29 0.37 0.10 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.03 0.01 0.01 -0.01 -0.03 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 -0.12 0.00 -0.00 -0.01 0.02 -0.04 0.07 0.04 0.11 -0.03 -0.00 -0.02 0.12 0.04 0.02 -0.14 -0.11 -0.04 0.07 0.02 0.02 0.07 0.06 0.02 0.00 -0.02 -0.02 -0.02 0.01 -0.03 -0.04 0.04 0.01 -0.05 0.00 0.06 -0.03 -0.06 -0.08 -0.00 0.01 0.01 0.02 0.01 0.01 0.09 0.00 0.00 0.01 -0.02 -0.02 0.26 0.28 -0.09 -0.24 0.02 0.54 0.44 0.05 -0.18 0.01 -0.01 -0.02 -0.00 0.06 -0.00 0.05 -0.17 0.02 -0.05 -0.01 0.07 -0.16 0.08 -0.10 0.05 -0.01 -0.00 0.12 0.03 0.01 -0.10 -0.01 -0.08 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.01 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.02 0.02 0.01 -0.03 -0.03 0.01 -0.01 -0.03 -0.01 0.00 0.03 -0.00 -0.00 0.01 -0.01 0.04 -0.12 0.03 0.01 0.01 0.00 -0.00 -0.02 0.02 -0.04 0.08 -0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.07 0.05 -0.01 -0.04 -0.02 0.08 0.06 0.02 -0.03 0.00 -0.01 0.01 -0.03 -0.03 -0.01 -0.27 0.70 -0.23 -0.03 0.08 -0.01 0.16 -0.53 0.15 -0.00 0.00 0.00 -0.03 -0.01 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.17 -0.16 -0.01 -0.05 -0.23 -0.04 -0.02 -0.04 0.04 0.04 -0.01 0.00 0.02 -0.09 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 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 -0.02 -0.27 0.86 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.04 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.05 -0.01 -0.02 0.06 0.02 -0.01 -0.00 0.02 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.06 -0.20 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.02 0.01 0.02 0.02 0.00 0.00 0.02 0.00 -0.00 0.33 0.06 0.03 -0.03 0.00 -0.03 0.07 0.04 0.12 -0.02 -0.01 -0.02 0.04 0.07 0.06 -0.06 -0.05 -0.06 -0.29 -0.15 -0.08 0.03 -0.01 0.04 0.01 0.00 -0.01 -0.01 0.04 -0.06 0.09 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.05 -0.01 -0.03 0.01 -0.02 -0.01 -0.00 0.01 -0.21 0.00 -0.01 0.02 -0.02 -0.01 0.28 0.08 0.01 -0.11 0.02 0.29 0.29 -0.05 -0.11 -0.15 -0.06 0.03 -0.16 -0.16 -0.07 0.09 -0.33 0.02 0.02 -0.02 0.02 -0.15 0.14 -0.05 -0.03 0.00 -0.02 -0.31 -0.11 -0.04 -0.12 0.01 -0.09 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.04 -0.02 -0.00 -0.07 0.00 -0.03 0.18 0.11 0.29 -0.02 -0.03 -0.06 -0.03 -0.06 -0.02 0.12 0.00 0.01 0.03 0.07 -0.00 -0.04 -0.02 -0.02 -0.00 0.01 0.03 0.00 -0.01 0.02 -0.02 -0.04 -0.01 0.02 -0.00 -0.02 0.02 0.03 0.04 -0.20 0.00 -0.18 0.00 -0.00 -0.01 0.03 -0.02 -0.00 0.08 -0.07 -0.01 -0.14 -0.24 0.07 0.16 -0.01 -0.31 -0.08 -0.26 0.12 -0.01 0.13 0.06 0.02 -0.04 0.04 -0.04 0.09 -0.01 -0.01 -0.01 -0.05 0.07 -0.01 0.04 -0.42 0.13 -0.20 0.06 0.02 0.01 -0.32 0.04 -0.23 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.02 0.04 -0.01 -0.01 -0.01 -0.01 0.02 -0.06 -0.18 -0.01 0.20 -0.14 0.02 0.02 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.03 0.00 0.00 0.02 -0.03 -0.01 0.03 0.06 0.01 -0.03 -0.01 -0.05 -0.15 -0.06 0.02 0.12 -0.01 -0.05 -0.03 -0.04 0.01 0.09 0.01 -0.02 -0.08 -0.01 0.00 -0.01 0.08 0.03 0.00 -0.02 -0.22 0.52 0.00 -0.00 0.00 -0.13 -0.04 -0.01 0.02 -0.04 -0.03 -0.05 0.01 0.02 -0.04 -0.08 -0.05 -0.02 0.10 -0.01 -0.01 0.04 0.16 0.06 0.07 0.17 0.17 0.01 -0.15 -0.02 0.01 -0.01 -0.00 -0.20 0.54 0.01 -0.00 0.01 -0.00 -0.01 -0.03 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.00 -0.03 -0.08 -0.01 0.06 -0.04 -0.03 -0.02 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 0.02 0.03 0.06 -0.02 -0.01 -0.03 0.05 0.01 -0.04 -0.10 -0.02 0.05 0.02 0.10 0.29 0.11 -0.03 -0.23 -0.01 0.05 0.01 0.08 -0.03 -0.18 -0.02 0.04 0.15 0.03 -0.00 0.02 -0.15 -0.06 -0.01 0.01 -0.05 0.20 -0.01 0.00 -0.00 0.28 0.07 0.01 -0.06 0.08 0.08 0.12 -0.00 -0.05 0.06 0.13 0.10 0.03 -0.17 0.03 0.01 -0.07 -0.32 -0.11 -0.14 -0.32 -0.34 -0.03 0.29 0.06 -0.02 0.02 -0.00 -0.07 0.20 -0.01 0.01 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.03 -0.11 0.04 -0.03 -0.06 -0.10 0.00 -0.10 -0.20 -0.01 -0.17 0.08 0.03 -0.13 -0.03 -0.01 -0.02 0.01 0.02 0.01 0.02 -0.01 0.00 -0.01 -0.10 0.15 -0.02 0.05 -0.01 0.05 0.09 -0.05 -0.04 -0.00 -0.04 -0.01 -0.01 -0.02 -0.06 -0.03 0.02 0.05 0.13 0.43 0.13 0.01 0.01 0.02 0.01 0.00 -0.01 -0.03 0.00 -0.03 0.04 0.01 -0.00 -0.06 0.39 0.18 0.01 -0.01 -0.00 -0.30 0.20 -0.01 0.11 -0.14 -0.08 -0.09 -0.14 0.11 0.15 0.00 0.02 0.11 -0.12 -0.01 0.02 -0.01 0.10 0.05 0.02 0.05 0.09 0.03 -0.04 -0.09 0.04 -0.03 -0.27 0.14 0.10 -0.02 -0.00 -0.02 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 -0.01 -0.02 -0.02 0.04 -0.02 -0.05 -0.04 0.01 0.01 0.02 -0.00 0.02 0.01 -0.10 -0.00 0.20 0.01 0.06 -0.14 0.06 0.02 -0.15 -0.06 -0.01 0.01 -0.03 -0.05 -0.11 -0.03 -0.00 0.03 -0.01 0.00 0.00 0.05 0.01 -0.02 0.01 0.01 0.00 0.07 0.00 0.06 0.06 0.03 0.02 0.01 -0.03 -0.01 -0.03 0.01 -0.02 0.01 -0.21 0.26 -0.08 0.24 0.01 0.22 -0.12 -0.12 0.21 0.36 0.27 -0.00 -0.53 0.06 0.02 0.07 0.08 0.15 0.08 0.05 -0.02 -0.01 0.02 0.12 -0.04 0.07 0.01 -0.03 -0.01 -0.08 0.03 -0.05 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.02 0.04 0.08 -0.01 0.08 -0.04 0.00 -0.00 -0.00 -0.00 -0.01 0.03 0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.13 0.28 -0.03 0.04 -0.04 0.09 0.12 -0.19 -0.06 0.01 -0.05 0.03 -0.00 0.01 -0.01 0.01 0.02 -0.02 -0.05 0.07 0.02 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.03 0.00 -0.03 -0.02 -0.01 0.01 0.04 -0.19 -0.07 0.01 -0.01 0.00 -0.19 0.49 -0.11 0.13 -0.25 0.00 -0.11 -0.13 0.14 0.22 -0.18 -0.03 0.23 -0.22 -0.06 0.10 -0.03 0.05 0.08 0.03 0.05 -0.04 -0.01 -0.00 -0.10 0.05 -0.04 -0.06 -0.33 -0.12 0.01 -0.01 0.01 0.01 0.00 0.01 -0.03 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.05 0.03 -0.03 -0.02 -0.02 0.03 -0.00 -0.02 0.02 -0.01 -0.01 -0.03 -0.06 -0.03 -0.03 -0.10 -0.02 0.05 -0.00 0.02 0.01 0.00 -0.04 -0.12 0.00 0.05 0.15 0.00 -0.00 0.00 0.28 0.10 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.01 0.07 -0.04 -0.03 0.01 0.04 0.02 -0.04 0.03 -0.03 -0.06 -0.03 -0.04 0.07 -0.02 -0.34 -0.17 -0.13 -0.41 -0.30 -0.46 -0.31 -0.02 0.31 0.03 -0.02 0.00 -0.02 -0.05 -0.02 0.02 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.03 0.00 0.01 0.01 0.02 -0.11 0.01 -0.09 -0.01 0.00 0.01 0.02 -0.02 -0.02 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.07 -0.10 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.08 0.09 0.17 0.01 0.00 0.01 0.02 -0.02 -0.01 0.04 -0.05 -0.01 0.01 0.02 0.01 -0.00 -0.03 0.00 0.01 0.01 0.01 0.02 0.01 0.01 0.00 -0.00 -0.00 0.51 -0.47 -0.07 0.00 0.01 0.00 0.49 -0.02 0.42 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.04 0.01 -0.01 -0.03 -0.03 -0.03 0.04 0.07 -0.03 0.07 -0.03 0.10 -0.14 -0.04 0.00 0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.07 -0.14 -0.01 -0.02 0.01 -0.03 -0.06 0.12 0.04 -0.02 0.02 -0.05 0.02 0.01 0.04 -0.01 -0.01 0.02 -0.04 0.32 0.10 -0.01 0.00 0.03 0.02 0.01 0.00 0.02 -0.00 0.01 -0.02 -0.01 -0.02 0.07 -0.18 -0.06 -0.00 0.01 0.01 -0.07 -0.26 0.06 -0.07 0.13 -0.02 0.05 0.03 -0.05 -0.02 0.12 0.03 -0.09 0.20 0.03 -0.09 -0.00 -0.03 -0.04 -0.00 0.02 0.26 0.06 -0.10 0.06 -0.04 0.02 -0.26 -0.61 -0.21 0.01 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 0.01 -0.02 -0.04 -0.07 0.02 0.01 0.03 -0.02 0.02 0.01 -0.01 0.05 -0.02 -0.02 0.01 0.01 0.02 -0.04 -0.01 0.04 -0.02 -0.07 0.05 0.05 0.08 -0.06 -0.02 0.01 0.00 -0.03 -0.01 -0.04 0.00 0.05 0.05 0.02 0.01 0.06 -0.01 0.05 -0.02 -0.02 -0.03 -0.01 0.01 0.00 -0.02 0.01 -0.00 -0.24 -0.06 0.06 -0.12 0.26 -0.05 0.09 -0.32 0.10 0.01 -0.05 -0.01 -0.01 -0.04 -0.01 -0.33 -0.17 -0.20 -0.21 -0.10 -0.07 0.57 0.13 -0.21 0.18 -0.08 0.06 0.03 0.06 0.02 -0.07 0.03 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.02 0.06 0.10 -0.02 -0.01 -0.04 0.02 -0.03 -0.01 -0.03 -0.03 0.09 0.03 -0.01 -0.05 0.01 0.02 -0.06 0.04 0.02 0.00 0.05 0.02 0.02 -0.06 -0.03 -0.03 -0.00 -0.01 0.00 -0.04 -0.01 0.02 0.04 0.01 -0.00 -0.07 0.01 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 0.02 -0.02 0.00 0.10 0.17 -0.01 0.14 -0.33 0.15 -0.07 0.35 -0.16 0.22 0.12 0.10 -0.21 -0.14 0.01 -0.32 -0.21 -0.22 -0.15 -0.07 -0.06 0.36 0.09 -0.15 -0.21 0.10 -0.07 0.01 0.01 0.00 0.11 -0.05 0.05 -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 0.01 -0.01 0.01 0.03 -0.06 -0.02 -0.01 0.02 0.02 -0.02 -0.01 -0.04 -0.10 -0.04 0.01 -0.01 0.05 -0.03 -0.00 0.00 -0.03 0.22 0.09 -0.00 0.07 0.04 0.04 0.07 0.03 0.02 0.01 0.01 0.00 -0.09 -0.02 0.03 -0.07 -0.04 -0.04 0.02 0.00 0.02 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.42 -0.18 0.12 0.03 -0.06 -0.00 -0.04 -0.01 -0.00 0.11 0.04 0.03 -0.03 -0.08 0.01 0.08 0.03 0.02 -0.41 -0.21 -0.20 -0.50 -0.14 0.15 -0.17 0.14 0.01 -0.02 -0.02 -0.01 0.16 -0.03 0.11 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.08 0.10 0.04 0.04 -0.07 -0.04 0.05 0.05 0.10 -0.03 -0.02 0.00 0.06 -0.05 -0.02 -0.00 0.01 -0.01 0.06 0.02 -0.00 0.02 0.01 0.01 0.02 0.01 0.01 0.00 0.00 0.00 -0.03 -0.01 0.01 -0.02 -0.01 -0.01 -0.04 -0.01 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.03 -0.12 -0.03 0.02 0.07 -0.08 0.01 0.02 -0.07 -0.01 0.02 0.03 0.01 -0.02 -0.02 0.00 0.03 0.02 0.01 -0.11 -0.06 -0.06 -0.15 -0.04 0.05 0.54 -0.44 -0.01 -0.01 -0.02 -0.01 -0.50 0.13 -0.31 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.05 -0.11 -0.06 0.09 -0.08 -0.01 -0.08 0.03 -0.04 -0.09 -0.01 -0.02 -0.01 0.09 0.04 0.01 0.01 0.05 0.01 0.05 0.15 0.08 0.01 -0.08 -0.06 -0.05 -0.07 0.01 0.01 0.00 -0.06 -0.04 -0.05 0.07 0.01 -0.05 0.02 -0.01 0.01 -0.00 0.03 0.11 0.00 -0.00 -0.00 -0.03 0.10 0.09 0.47 -0.08 -0.08 0.10 -0.18 -0.01 -0.19 0.16 0.04 -0.13 -0.06 -0.05 0.25 0.09 0.02 -0.15 -0.09 -0.15 -0.04 -0.03 -0.04 0.04 0.00 -0.04 0.02 -0.02 0.01 -0.04 -0.05 -0.01 -0.50 0.24 -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 -0.03 -0.06 0.05 0.02 -0.07 0.08 0.02 0.05 0.00 0.05 -0.07 0.03 0.00 0.03 -0.02 -0.05 0.02 -0.00 0.05 0.00 0.02 0.07 0.07 0.01 -0.04 -0.04 -0.03 -0.04 0.02 0.01 -0.00 -0.04 -0.02 -0.03 0.04 0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.02 0.07 0.00 -0.00 -0.00 0.02 -0.09 -0.08 0.26 -0.34 0.10 0.02 -0.03 0.03 0.12 -0.25 0.01 -0.40 -0.04 -0.07 0.46 0.07 0.01 -0.02 0.02 -0.02 -0.12 -0.07 -0.09 0.04 0.00 -0.03 0.05 -0.04 -0.00 -0.04 -0.05 -0.01 0.41 -0.20 0.13 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.02 0.02 -0.03 -0.02 -0.06 -0.04 0.07 0.04 0.02 0.04 0.06 -0.02 -0.06 -0.07 0.02 0.02 0.06 -0.02 0.02 -0.01 0.01 0.04 0.11 0.01 -0.01 -0.03 -0.01 -0.01 -0.03 -0.05 0.00 0.01 -0.03 -0.02 -0.03 0.04 0.01 -0.03 0.03 -0.02 -0.00 0.00 0.01 0.03 0.01 0.00 0.00 0.00 -0.06 -0.06 0.03 0.27 -0.21 -0.00 0.11 -0.12 -0.09 -0.11 0.11 0.56 -0.02 0.04 -0.41 0.03 -0.01 -0.18 -0.12 -0.16 0.19 0.11 0.14 -0.14 -0.04 0.05 0.15 -0.12 0.00 0.05 0.07 0.01 0.20 -0.12 0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.01 0.00 0.05 -0.02 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.05 0.01 0.01 -0.00 -0.02 0.02 -0.03 0.00 -0.02 -0.07 -0.03 -0.03 0.11 0.03 -0.05 -0.04 -0.02 -0.01 -0.13 0.01 0.00 -0.03 -0.02 -0.02 0.03 0.01 -0.01 -0.00 0.00 0.00 -0.04 0.02 0.10 0.02 0.01 0.00 0.00 0.00 0.00 -0.07 0.15 -0.03 -0.05 0.11 -0.07 0.02 0.06 -0.01 0.24 -0.00 0.03 -0.00 -0.02 -0.01 0.45 0.28 0.37 -0.39 -0.24 -0.29 0.11 0.03 -0.05 0.00 0.00 0.00 0.18 0.22 0.07 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.01 -0.01 -0.01 -0.02 -0.01 0.01 0.02 -0.00 0.02 -0.01 -0.10 0.05 0.02 -0.00 -0.00 -0.02 -0.00 0.01 0.01 -0.00 0.01 0.01 0.04 -0.04 0.01 0.01 -0.01 0.03 0.02 0.01 -0.03 -0.05 -0.01 0.01 0.06 0.01 -0.03 -0.02 -0.01 -0.01 0.27 -0.02 0.00 -0.02 -0.02 -0.02 0.03 0.01 -0.01 0.01 -0.01 -0.01 -0.03 0.01 0.07 -0.04 -0.01 -0.01 0.00 -0.01 -0.01 -0.18 0.31 -0.10 -0.05 0.15 -0.11 -0.04 0.10 -0.00 -0.15 0.05 -0.00 -0.39 -0.06 0.00 0.24 0.13 0.19 -0.16 -0.10 -0.13 0.03 0.01 -0.01 0.02 -0.02 -0.01 -0.37 -0.44 -0.15 0.04 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.04 -0.12 -0.08 0.00 0.06 0.07 -0.03 0.15 0.14 0.01 -0.00 0.05 -0.03 0.07 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.09 -0.03 -0.01 0.02 0.02 0.02 0.02 -0.01 0.00 -0.00 0.04 0.03 0.04 -0.06 -0.01 0.03 0.03 -0.12 -0.10 0.00 -0.01 -0.04 0.00 0.00 -0.00 -0.06 -0.03 -0.09 0.20 0.11 -0.02 0.19 -0.48 0.08 -0.23 0.48 -0.08 -0.17 0.02 -0.00 0.15 -0.01 0.00 0.11 0.05 0.09 -0.16 -0.09 -0.11 0.16 0.04 -0.07 0.11 -0.19 -0.11 0.02 0.02 0.01 0.16 -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 -0.03 -0.01 0.01 -0.02 -0.00 -0.01 -0.01 0.01 -0.00 0.01 -0.02 -0.02 -0.04 0.05 -0.04 -0.01 0.02 -0.01 -0.02 0.02 0.04 0.00 -0.02 -0.05 -0.01 -0.01 -0.01 0.03 0.01 0.02 0.06 -0.01 0.00 0.03 0.02 0.03 -0.04 -0.01 0.02 -0.00 0.03 0.03 -0.00 -0.01 -0.01 -0.00 0.00 0.01 0.02 -0.01 0.01 0.55 -0.34 0.01 0.06 -0.18 0.08 0.03 -0.16 0.05 0.55 -0.12 -0.01 -0.19 0.09 0.01 0.11 0.06 0.08 -0.16 -0.09 -0.12 0.10 0.02 -0.05 0.05 -0.01 0.03 -0.09 -0.09 -0.11 -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 0.02 -0.02 -0.01 -0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.09 0.00 -0.00 0.00 0.04 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.32 0.94 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -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 -0.06 -0.02 -0.08 -0.08 0.06 0.00 0.03 -0.08 -0.06 -0.06 -0.09 0.05 0.05 0.02 0.04 -0.00 0.01 -0.01 0.03 0.01 -0.03 -0.03 -0.01 -0.01 0.04 0.02 0.01 -0.01 0.01 -0.00 0.04 0.02 0.03 -0.06 -0.02 0.01 -0.03 0.11 0.10 0.01 -0.00 -0.01 0.00 0.00 0.00 0.12 -0.06 0.04 0.25 0.58 -0.27 0.07 -0.00 -0.10 -0.14 0.08 0.04 -0.27 0.06 -0.01 0.25 -0.08 0.01 -0.02 -0.01 -0.04 -0.15 -0.09 -0.11 0.13 0.02 -0.08 0.28 -0.11 0.14 0.01 0.01 -0.01 -0.16 0.01 -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 -0.01 -0.01 0.02 0.05 0.04 0.06 -0.05 0.00 -0.02 0.03 0.02 -0.10 -0.04 0.01 0.03 -0.06 0.02 -0.01 0.02 0.00 0.04 0.00 -0.01 -0.02 -0.01 -0.02 0.04 0.02 0.01 0.00 -0.00 -0.00 0.03 0.02 0.03 -0.05 -0.02 0.00 0.03 -0.07 -0.05 0.00 -0.00 -0.01 0.01 0.01 0.00 -0.07 0.04 -0.02 0.39 0.25 -0.19 -0.23 0.65 -0.18 -0.01 -0.03 0.02 0.04 -0.01 -0.02 0.19 -0.03 0.02 -0.05 -0.03 -0.05 -0.13 -0.08 -0.09 0.07 0.01 -0.05 -0.23 0.12 -0.07 -0.03 -0.04 -0.02 0.12 -0.01 0.10 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.02 -0.04 -0.03 0.03 0.01 0.00 -0.00 -0.00 -0.03 0.07 0.01 0.02 -0.11 0.04 0.00 -0.01 0.01 0.00 -0.02 -0.03 0.05 0.02 0.01 -0.04 -0.00 0.02 0.01 -0.00 -0.00 -0.05 -0.01 0.01 0.05 0.02 0.01 -0.01 0.02 0.01 0.01 -0.02 -0.06 -0.00 0.00 0.00 0.05 -0.03 0.01 0.13 -0.29 0.13 -0.12 0.31 -0.27 -0.06 0.69 -0.22 0.10 -0.02 0.02 0.05 0.03 -0.01 -0.03 -0.03 0.03 0.09 0.07 0.13 -0.18 -0.03 0.12 0.10 -0.06 0.01 -0.01 -0.01 -0.01 -0.07 -0.00 -0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.04 -0.04 0.00 -0.06 0.02 0.02 -0.01 0.00 0.04 0.04 0.11 -0.14 -0.06 -0.02 0.08 0.01 -0.06 0.00 0.01 0.00 0.11 0.03 -0.05 -0.11 -0.05 -0.03 -0.01 0.01 -0.00 -0.00 0.05 0.15 -0.01 -0.01 -0.01 0.02 -0.01 0.00 -0.34 -0.35 0.18 -0.07 0.15 -0.15 0.00 0.36 -0.13 0.01 0.02 0.03 -0.15 0.06 -0.02 -0.03 -0.08 -0.16 -0.12 -0.12 -0.25 0.41 0.07 -0.28 0.05 -0.03 -0.00 0.05 0.07 0.03 -0.04 0.00 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.01 0.02 0.01 -0.00 -0.04 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.02 0.01 0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 0.11 0.10 0.04 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.16 -0.15 -0.06 -0.00 0.00 -0.00 0.13 -0.00 -0.03 -0.00 0.02 0.00 -0.01 -0.04 0.01 -0.06 0.03 0.01 -0.12 0.06 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.03 -0.01 0.02 -0.01 0.01 0.00 0.51 0.73 0.27 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.02 -0.01 0.03 -0.01 0.01 -0.01 0.01 -0.00 0.00 0.01 0.01 0.06 -0.01 0.01 -0.02 0.00 0.00 -0.12 0.06 0.00 0.02 0.01 0.01 -0.02 -0.00 0.02 -0.01 -0.01 -0.02 0.08 -0.01 -0.00 -0.01 -0.01 -0.02 -0.01 -0.00 0.01 -0.02 0.01 -0.01 0.02 0.01 0.01 -0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.24 0.10 0.02 -0.02 0.01 0.01 0.04 -0.01 -0.00 0.49 -0.11 -0.07 0.75 -0.21 0.07 -0.01 0.02 -0.01 0.08 0.04 0.04 0.07 0.02 -0.03 0.03 -0.04 -0.01 0.01 0.02 0.01 -0.03 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 0.01 0.00 0.00 0.22 -0.09 0.11 -0.10 0.05 -0.03 -0.01 0.04 0.04 -0.03 -0.01 -0.00 -0.10 0.05 -0.00 0.03 -0.01 0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.02 0.01 0.01 0.01 -0.01 0.00 0.00 0.01 0.01 0.02 0.00 0.00 -0.01 -0.14 0.03 -0.09 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.08 -0.05 0.02 0.11 0.04 -0.05 -0.11 0.19 -0.38 0.61 -0.30 0.01 -0.13 -0.02 -0.05 -0.16 -0.03 0.02 -0.05 -0.03 -0.03 -0.06 -0.03 -0.03 -0.05 -0.01 0.02 0.13 -0.19 -0.09 0.00 -0.00 -0.00 -0.20 0.02 -0.15 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.06 0.02 -0.01 0.05 -0.03 0.01 0.02 -0.02 -0.01 -0.00 -0.01 0.01 -0.04 0.01 0.06 -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 -0.01 -0.00 0.01 0.02 0.01 0.03 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.06 0.03 -0.02 0.01 0.06 -0.02 0.17 -0.33 -0.62 0.64 0.14 -0.09 0.02 0.01 0.02 0.04 0.01 -0.01 -0.00 -0.02 -0.00 0.02 0.01 0.01 0.02 0.01 -0.01 -0.00 0.04 0.03 0.00 0.00 0.00 0.12 -0.02 0.09 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.00 0.01 -0.00 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 -0.02 -0.07 -0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 0.01 0.02 -0.01 -0.00 0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 0.04 -0.01 -0.01 0.01 0.01 0.00 -0.04 0.01 0.13 0.42 0.54 0.22 0.61 -0.27 -0.04 -0.02 -0.03 -0.04 -0.02 -0.03 -0.04 -0.01 0.01 0.00 -0.01 -0.00 -0.02 -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 0.01 0.00 0.00 0.02 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.06 -0.02 0.01 -0.00 0.00 -0.00 0.01 -0.02 -0.00 0.13 0.03 -0.05 -0.04 0.02 0.10 -0.07 -0.05 -0.08 -0.01 0.00 0.00 -0.11 -0.07 -0.11 -0.09 -0.01 0.08 -0.01 0.00 -0.01 0.11 0.05 0.03 0.00 0.00 0.00 0.01 -0.00 0.00 0.13 0.03 -0.04 -0.03 0.07 -0.00 -0.00 -0.07 0.02 -0.05 0.10 0.12 -0.12 0.15 -0.06 0.45 0.26 0.30 0.39 0.23 0.26 0.37 0.10 -0.12 0.00 -0.01 -0.01 -0.00 -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 -0.09 0.09 0.02 -0.11 0.04 -0.05 -0.13 0.11 0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.22 -0.19 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.22 -0.09 0.09 -0.01 0.03 -0.01 0.07 -0.16 -0.17 0.25 -0.07 -0.02 0.02 -0.00 -0.00 0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.47 0.32 -0.08 0.00 0.00 0.00 -0.47 0.10 -0.32 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.00 0.04 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.08 -0.07 -0.33 -0.16 -0.01 0.17 0.02 0.07 0.20 0.00 -0.00 -0.00 0.00 -0.06 -0.19 0.21 0.00 -0.24 -0.00 0.00 -0.00 -0.11 0.08 0.37 0.00 0.00 0.00 -0.00 0.00 -0.00 0.31 0.10 -0.06 0.00 -0.02 -0.02 0.03 0.02 -0.01 -0.01 -0.00 -0.00 0.04 -0.01 0.00 -0.34 -0.15 -0.05 0.20 0.05 -0.07 -0.39 -0.14 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.21 -0.09 -0.03 0.25 0.08 -0.04 0.31 0.16 0.15 0.00 -0.00 -0.00 -0.23 -0.12 -0.12 -0.26 -0.10 0.00 -0.00 0.00 0.00 0.11 0.06 0.07 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.02 0.01 -0.03 0.03 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.36 -0.26 -0.37 0.22 0.15 0.22 0.21 0.01 -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 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.06 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.03 -0.09 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.08 0.47 -0.44 0.02 0.25 0.71 0.01 0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 0.04 -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 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.07 -0.18 -0.58 -0.23 -0.06 0.11 0.24 0.70 -0.01 -0.03 0.02 -0.00 -0.00 -0.01 0.02 -0.00 -0.03 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.07 0.02 0.01 -0.00 -0.00 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.14 0.34 0.84 -0.25 -0.10 -0.02 0.01 0.01 0.03 0.03 0.19 -0.17 -0.01 -0.04 -0.10 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 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 0.01 0.01 0.01 0.03 -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 0.03 0.09 0.22 -0.14 -0.06 -0.01 -0.01 -0.03 -0.09 -0.09 -0.53 0.46 0.01 0.23 0.59 0.02 0.00 -0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.07 0.05 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 0.81 -0.56 -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 -0.01 -0.02 -0.06 -0.04 -0.06 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 0.03 0.08 0.21 0.66 0.26 0.06 0.09 0.20 0.61 -0.01 -0.06 0.06 0.00 0.03 0.09 0.04 -0.00 -0.05 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -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 0.05 -0.00 -0.07 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 0.01 0.00 0.01 0.02 0.06 -0.00 -0.01 0.01 0.00 0.02 0.04 -0.58 0.01 0.76 -0.01 0.00 0.01 -0.08 -0.11 -0.24 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.03 -0.07 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 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 0.01 -0.17 0.00 0.21 -0.02 0.00 0.03 0.29 0.37 0.83 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -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 -0.07 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.02 -0.61 0.02 0.79 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.06 -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 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 0.05 0.08 0.00 -0.00 -0.00 -0.19 0.72 0.66 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.30 0.48 0.81 -0.00 0.00 0.00 0.02 -0.07 -0.07 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 1.0 -0.00282 0.00124 0.00282 1.0 6.4E-4 -0.00124 -6.4E-4 1.0 asymmetric 1 0.01454 0.00560 0.00482 0.30293 0.11661 0.10049 621326.3 29.24 35.02 40.91 47.70 56.01 83.19 108.55 128.05 148.46 181.34 193.76 239.11 249.80 268.73 301.20 311.85 323.40 436.89 488.02 505.60 547.31 572.79 575.52 591.36 631.47 651.36 705.29 764.98 774.06 818.17 833.23 850.12 952.01 956.39 995.31 1022.62 1025.48 1067.33 1101.85 1177.37 1214.13 1230.48 1270.78 1280.62 1302.66 1319.29 1359.86 1416.59 1423.36 1439.46 1445.11 1486.32 1518.51 1519.91 1539.85 1589.82 1600.29 1613.27 1643.96 1647.78 1687.15 1720.60 1761.09 1767.87 1837.55 1848.15 1874.46 1883.30 1890.14 1921.10 1956.85 1961.16 1980.59 1995.96 2025.57 2036.49 2047.89 2095.90 2129.97 2149.58 2167.29 2173.21 2202.66 2295.89 2338.89 4416.93 4444.25 4468.99 4506.77 4511.35 4522.32 4578.27 4614.59 4624.32 4673.97 4692.80 0.236651 0.257653 0.258597 0.182054 -2061.445706 -2061.424704 -2061.423760 -2061.500303 161.680 76.022 161.099 0.000 0.000 0.000 0.889 2.981 43.626 0.889 2.981 35.758 159.902 70.060 81.715 1 0.593 1.986 6.603 2 0.593 1.985 6.245 3 0.593 1.984 5.936 4 0.594 1.983 5.631 5 0.594 1.981 5.313 6 0.596 1.974 4.530 7 0.599 1.965 4.006 8 0.602 1.957 3.682 9 0.605 1.947 3.393 10 0.611 1.927 3.006 11 0.613 1.919 2.878 12 0.624 1.884 2.478 13 0.627 1.875 2.396 14 0.632 1.858 2.260 15 0.642 1.826 2.049 16 0.646 1.816 1.986 17 0.649 1.803 1.920 18 0.695 1.667 1.397 19 0.719 1.597 1.216 20 0.728 1.572 1.160 21 0.750 1.512 1.038 22 0.764 1.474 0.970 23 0.766 1.470 0.963 24 0.775 1.446 0.923 25 0.799 1.385 0.830 26 0.811 1.355 0.788 27 0.846 1.272 0.683 28 0.887 1.180 0.583 29 0.893 1.166 0.570 30 0.925 1.099 0.507 31 0.936 1.076 0.487 32 0.948 1.051 0.466 0.182480e-83 -83.738785 -192.815678 0.129680e+26 25.112874 57.824529 0.445945e-99 -99.350719 -228.763485 1 0.101938e+02 1.008337 2.321782 2 0.850997e+01 0.929928 2.141239 3 0.728298e+01 0.862309 1.985541 4 0.624360e+01 0.795435 1.831557 5 0.531545e+01 0.725540 1.670617 6 0.357227e+01 0.552944 1.273200 7 0.273160e+01 0.436418 1.004889 8 0.231060e+01 0.363726 0.837509 9 0.198769e+01 0.298348 0.686972 10 0.161903e+01 0.209255 0.481828 11 0.151200e+01 0.179552 0.413433 12 0.121412e+01 0.084261 0.194018 13 0.115937e+01 0.064222 0.147878 14 0.107280e+01 0.030518 0.070269 15 0.949005e+00 -0.022731 -0.052341 16 0.913846e+00 -0.039127 -0.090093 17 0.878218e+00 -0.056398 -0.129860 18 0.624999e+00 -0.204121 -0.470005 19 0.547710e+00 -0.261449 -0.602010 20 0.524539e+00 -0.280222 -0.645235 21 0.475170e+00 -0.323151 -0.744083 22 0.448321e+00 -0.348411 -0.802246 23 0.445578e+00 -0.351076 -0.808383 24 0.430121e+00 -0.366409 -0.843689 25 0.394225e+00 -0.404256 -0.930834 26 0.377958e+00 -0.422556 -0.972971 27 0.338178e+00 -0.470854 -1.084182 28 0.300323e+00 -0.522411 -1.202897 29 0.295046e+00 -0.530110 -1.220624 30 0.271005e+00 -0.567023 -1.305618 31 0.263356e+00 -0.579457 -1.334249 32 0.255085e+00 -0.593316 -1.366160 0.316913e+10 9.500940 21.876722 1 0.107061e+02 1.029630 2.370811 2 0.902465e+01 0.955430 2.199960 3 0.780013e+01 0.892102 2.054140 4 0.676359e+01 0.830177 1.911554 5 0.583891e+01 0.766332 1.764544 6 0.410709e+01 0.613534 1.412714 7 0.327699e+01 0.515475 1.186924 8 0.286408e+01 0.456986 1.052248 9 0.254961e+01 0.406474 0.935941 10 0.219448e+01 0.341332 0.785945 11 0.209253e+01 0.320671 0.738372 12 0.181304e+01 0.258408 0.595007 13 0.176259e+01 0.246152 0.566786 14 0.168359e+01 0.226237 0.520931 15 0.157267e+01 0.196636 0.452772 16 0.154169e+01 0.187997 0.432878 17 0.151058e+01 0.179143 0.412492 18 0.130039e+01 0.114074 0.262664 19 0.124161e+01 0.093985 0.216409 20 0.122467e+01 0.088018 0.202669 21 0.118977e+01 0.075464 0.173762 22 0.117156e+01 0.068764 0.158335 23 0.116973e+01 0.068086 0.156774 24 0.115955e+01 0.064289 0.148031 25 0.113672e+01 0.055654 0.128148 26 0.112678e+01 0.051839 0.119364 27 0.110363e+01 0.042822 0.098601 28 0.108326e+01 0.034733 0.079976 29 0.108056e+01 0.033650 0.077481 30 0.106872e+01 0.028864 0.066463 31 0.106512e+01 0.027397 0.063084 32 0.106131e+01 0.025842 0.059503 0.100000e+01 0.000000 0.000000 0.280901e+09 8.448553 19.453511 0.145674e+08 7.163382 16.494295 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6823567 1.069E-9 4.938E-6 0.2366507 0.257653 -2061.4247038 -2061.4237596 -2061.5003031 -2.9077154,-6.1857522,9.0934677,-1.3894669,2.9423054,3.8115327 C01 [X(C13H11Cl2F4N3O1)] 1.0619069 1.8286954 1.3766288 -0.1617124 0.1162144 0.1290442 0.1236361 -0.3442073 -0.3971714 0.1546935 -0.4199668 -0.7571173 -0.8095341 0.5103798 -0.0024284 0.4849404 -0.436932 -0.0251282 -0.0182663 -0.0113399 -0.1360481 -0.598359 -0.0686342 0.0860829 -0.3698175 -0.8276997 0.4234789 0.2273913 0.336402 -0.7144509 -0.5600533 -0.0037208 -0.0577751 -0.2016775 -0.5396049 -0.3693223 -0.2873519 -0.2545638 -1.0354861 -0.3664591 0.0206759 -0.0201591 0.0786969 -0.5144667 -0.3628136 0.0822071 -0.238327 -0.9990687 -0.3732203 -0.0411068 0.0851465 0.0334257 -0.7903144 0.4586974 0.0123772 0.3257774 -0.7278623 -2.3012486 0.078641 -0.1093432 0.0651362 -0.6845763 -0.0106926 -0.0808337 -0.0132258 -0.5627071 -0.5822207 -0.340325 -0.021654 -0.3848618 -0.3472033 0.0845772 -0.208215 0.0053697 -0.1122334 -0.5665652 -0.0085313 0.1722332 0.1714836 -0.182899 -0.0394506 0.340837 0.1309159 -0.3778245 -0.7344001 -0.210795 0.0689011 -0.2034138 -0.7173341 -0.1000856 -0.00375 -0.2210823 -0.5417229 0.0351979 -0.0168257 -0.0248221 -0.1427177 0.1706094 -0.0779061 -0.1388061 -0.0109776 0.0809352 0.4410372 0.3531112 -0.0243362 0.2711893 0.512771 -0.0536802 0.1218153 -0.018274 0.2685195 1.3037595 -0.2559363 0.0060236 -0.3696068 0.342237 0.0187316 0.0030307 0.0557765 0.3890936 0.0383638 -0.1121044 0.087805 -0.129141 -0.0643304 -0.1451322 0.0493706 -0.1026333 -0.3144033 0.1729636 -0.2312122 -0.2053613 -0.1928377 0.3884979 0.6456933 -0.1292903 0.5801082 1.0506757 -0.0274274 -0.094712 -0.0457727 -0.0715016 -0.0601924 0.0983214 0.0142787 0.0672696 0.0225434 2.2070779 0.3272583 0.0628181 0.8929181 1.546718 -0.0265937 0.1800815 -0.0621215 1.9189337 -0.3259398 0.2288698 0.1235083 0.2181934 -0.3080322 -0.1542679 0.1038741 -0.1378946 -0.2436059 -0.3271 0.1127139 -0.0508156 0.1149188 -0.1800818 0.0602767 -0.0532652 0.064122 -0.0767754 0.7269812 0.4437801 -0.0714865 0.2940357 0.3027361 0.0158855 -0.0197688 -0.0090262 0.1329124 1.1035744 -0.7522418 0.060119 -0.7538394 0.5268674 0.0683568 0.0338146 0.0801741 0.1956578 0.7643016 0.0341138 -0.0574382 -0.2015295 1.3084663 -0.0914355 -0.108895 -0.0784025 1.6915962 0.3843777 -0.0373535 -0.1721444 -0.0103621 0.2383008 0.2614713 -0.2082404 0.2684781 0.3631747 0.0647073 -0.002129 -0.0006355 0.0013778 0.014761 -0.0214682 0.0392581 -0.0421559 -0.0000955 -0.0239846 -0.0080244 -0.0211718 0.109712 -0.044894 0.0388789 -0.0363146 0.027339 0.0978269 0.0630054 -0.0401012 0.0686538 -0.0685275 0.0206426 -0.0633361 0.0165246 -0.0526195 -0.0223258 -0.0382216 -0.0437946 0.0393332 0.0585651 -0.0136354 0.0569662 0.0092122 0.0967404 -0.0015878 -0.02156 0.0078015 -0.0134598 0.0644941 0.0479837 -0.030953 0.0088253 -0.0946496 -0.0415712 0.0603476 0.0430897 -0.0710092 0.0381308 0.1394833 -0.011583 -0.0888784 -0.0062159 0.0147233 0.1116372 0.0318555 -0.0470887 0.0246444 0.1593064 -0.0177663 -0.04434 -0.0174249 0.0865999 0.1200066 0.058669 0.0258186 0.050036 0.1130566 -0.073642 0.0180867 -0.0731534 0.061074 0.1332774 -0.0142368 0.0118764 -0.0290592 0.1225701 -0.0733965 0.0008815 -0.080958 0.1380228 -0.0245758 -0.0448834 -0.012268 0.0629809 0.0192513 -0.0037103 0.0080353 -0.0095814 0.0519832 0.1119652 -0.0405057 0.0018059 -0.0296223 0.0821448 -0.0817997 0.0016203 -0.0838791 0.100614 289.0448861|-31.5222401|244.1740442|3.3581107|32.4653901|251.5153092 -0.000001039 -0.000003310 -0.000000867 -0.000001344 0.000002997 -0.000001841 -0.000004005 -0.000013712 0.000007446 0.000000129 0.000002137 0.000010295 -0.000001056 -0.000004108 -0.000001988 -0.000000110 -0.000001441 -0.000000655 -0.000009373 -0.000004660 0.000011991 0.000003614 -0.000002962 0.000009067 -0.000002322 -0.000003105 0.000000656 -0.000000737 0.000003482 0.000006184 -0.000002317 -0.000003814 0.000000117 -0.000000267 0.000008184 -0.000000218 0.000006928 -0.000000191 -0.000010912 0.000000539 -0.000000223 -0.000002242 0.000001752 0.000001653 0.000002457 -0.000001228 0.000001139 0.000001927 0.000009398 0.000007973 -0.000031191 -0.000001589 -0.000000464 -0.000001630 0.000002962 0.000000068 -0.000001836 -0.000002616 0.000004311 -0.000002108 0.000005185 -0.000001967 -0.000002780 -0.000000293 0.000003213 -0.000000301 0.000000019 0.000001739 0.000003817 -0.000002050 -0.000001942 0.000000935 -0.000000347 0.000000828 0.000001237 0.000000811 0.000002338 0.000001021 0.000000022 -0.000001241 -0.000001408 0.000001262 -0.000000485 -0.000001083 -0.000001372 0.000003453 -0.000002099 -0.000000232 -0.000001781 0.000000287 0.000001458 0.000002482 -0.000002537 0.000000981 0.000001883 0.000003571 -0.000001167 -0.000002459 -0.000001286 -0.000001600 -0.000000016 0.000005977 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 26-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/CONF254 #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 CONF254 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 2287.9060256214 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 -0.0401201694 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.395730 0.000000 6.144329 9.084866 0.000000 6.935691 9.166641 2.184869 0.000000 6.644882 10.709284 2.789325 3.544095 0.000000 7.394121 10.778995 3.543726 2.776372 2.203856 0.000000 4.934899 8.169888 2.254897 2.255099 2.757601 2.761139 0.000000 4.126550 6.655572 6.378076 5.836396 6.295475 5.750193 4.203959 0.000000 3.934374 7.355075 6.800312 6.553841 6.268912 6.009928 4.643689 1.358611 0.000000 4.911630 6.620944 8.510052 7.995790 8.362457 7.843441 6.371921 2.190388 2.257627 0.000000 3.162625 6.084043 4.217465 4.163117 4.898114 4.855431 2.396941 2.477090 3.130343 4.415871 0.000000 4.257374 6.781512 5.050384 4.389995 5.239980 4.608247 2.895973 1.456781 2.453016 3.610529 1.542108 0.000000 4.172648 6.754871 2.829922 2.832122 4.132890 4.134864 1.461150 3.820304 4.504552 5.867444 1.525907 2.528600 0.000000 2.764452 4.566733 5.187379 5.207400 6.290178 6.309264 3.743926 2.972091 3.736095 4.334122 1.518041 2.535753 2.488703 0.000000 1.766227 4.011606 6.006910 6.393181 7.021874 7.360884 4.741354 3.670205 4.062253 4.521269 2.570758 3.642110 3.579049 1.399776 0.000000 4.038061 4.014727 5.725685 5.369459 7.154104 6.870123 4.439571 3.586611 4.647805 4.741241 2.526478 3.091095 3.074742 1.401571 2.384875 0.000000 6.088808 9.087001 1.378175 1.379668 2.367470 2.366073 1.332797 5.468595 5.938276 7.652174 3.646667 4.103009 2.387259 4.861431 5.871759 5.378010 0.000000 2.692811 2.719597 7.123238 7.482036 8.359464 8.671773 6.021070 4.686627 5.136679 5.073836 3.855936 4.798726 4.746525 2.447338 1.393520 2.776749 7.082545 0.000000 4.543213 2.730178 6.879179 6.609667 8.468252 8.248414 5.778512 4.619865 5.617898 5.275534 3.823329 4.386441 4.368723 2.446763 2.778379 1.389192 6.667761 2.423188 0.000000 4.703896 6.182968 7.512285 6.840136 7.614911 6.954758 5.398172 1.344685 2.208506 1.326177 3.462953 2.529614 4.810411 3.431635 3.978685 3.674544 6.629374 4.646173 4.385352 0.000000 3.990084 1.761692 7.489665 7.555270 8.986300 9.041912 6.437879 5.069152 5.806068 5.410688 4.322439 5.078380 5.045271 2.805066 2.390137 2.388068 7.406852 1.387699 1.390095 4.807101 0.000000 7.028970 10.495524 2.360661 2.359281 1.363420 1.364615 2.370657 6.167385 6.417707 8.324746 4.739840 4.929626 3.743547 6.114293 7.066402 6.739745 1.539318 8.356586 8.073315 7.412700 8.781362 0.000000 4.425509 7.290747 8.066596 7.777692 7.580882 7.281405 5.922689 2.094668 1.321871 1.361061 4.183238 3.493565 5.643807 4.419010 4.510719 5.178914 7.225300 5.313708 5.900918 2.101416 5.940821 7.733292 0.000000 2.575210 6.551287 4.317100 4.661962 4.569261 4.905693 2.552108 2.701782 2.847633 4.511603 1.089636 2.137036 2.121364 2.144125 2.658266 3.417699 3.841904 4.049180 4.589104 3.824821 4.817271 4.719654 3.967005 0.000000 4.860519 7.847326 4.777895 4.036359 4.487766 3.690961 2.532737 2.072586 2.660869 4.207865 2.171228 1.089422 2.755579 3.474408 4.529024 4.097895 3.656987 5.771563 5.431857 3.275187 6.127244 4.188327 3.850858 2.458393 0.000000 5.035465 6.655966 5.330452 4.290284 5.830084 4.893186 3.339523 2.064856 3.310770 3.925916 2.189844 1.090678 2.810532 2.810376 4.085008 2.836713 4.351029 5.051710 4.089829 2.655905 5.030764 5.280985 4.144626 3.058576 1.768450 0.000000 3.958403 6.575990 2.580351 3.280315 4.329534 4.782230 2.085470 4.631546 5.194031 6.555916 2.164982 3.480789 1.090530 2.701253 3.479266 3.351191 2.702355 4.554534 4.451739 5.576281 4.940991 4.103367 6.291863 2.479623 3.760624 3.806806 0.000000 5.003975 6.707012 3.150135 2.500953 4.750092 4.341108 2.086345 4.143969 5.070597 6.145521 2.184333 2.775073 1.091419 2.817661 4.085314 2.878828 2.633384 5.070857 4.140548 4.952203 5.071473 4.065263 6.133613 3.049765 3.077045 2.615461 1.785519 0.000000 4.909737 4.860655 5.488821 4.748447 6.949015 6.374657 4.191752 3.679837 4.898074 5.038985 2.707552 2.922803 2.937602 2.148230 3.371989 1.084005 4.997212 3.860667 2.130639 3.812455 3.365452 6.346399 5.522470 3.758349 3.823634 2.334220 3.435892 2.396436 0.000000 2.805726 2.863145 7.866062 8.408401 9.015485 9.498762 6.843609 5.445498 5.690541 5.582370 4.724658 5.693985 5.636744 3.423242 2.155140 3.858309 7.910267 1.081567 3.404659 5.374785 2.153773 9.135809 5.737808 4.730064 6.624342 6.039794 5.348083 6.054647 4.942231 0.000000 5.625451 2.877829 7.473399 6.994950 9.196908 8.807508 6.464896 5.345666 6.449370 5.906277 4.680036 5.072489 5.068572 3.424560 3.860746 2.153655 7.245358 3.404139 1.082370 4.972592 2.155199 8.675161 6.680687 5.538684 6.096277 4.571889 5.194695 4.634561 2.458828 4.299822 0.000000 5.275825 5.804005 7.695816 6.831138 8.092928 7.274245 5.683292 2.131658 3.235156 2.155026 3.768485 2.857158 4.942965 3.515888 4.214689 3.328768 6.824593 4.688753 3.899709 1.078720 4.531255 7.727661 3.159334 4.375288 3.702981 2.559097 5.718624 4.855645 3.314517 5.512982 4.287473 0.000000 7.980436 11.272493 2.614957 2.617742 2.013215 2.013381 3.308284 7.206257 7.500648 9.374555 5.703859 5.924697 4.563035 7.011382 7.978212 7.542703 2.187924 9.226704 8.842044 8.424070 9.593250 1.090679 8.813916 5.735330 5.206802 6.177278 4.810920 4.748236 7.089925 10.012693 9.379707 8.678444 0.000000 4.813939 7.952502 8.807736 8.655552 8.104748 7.950076 6.704781 3.135499 2.102297 2.154257 5.063539 4.479607 6.515997 5.302159 5.198943 6.148879 8.001996 5.945465 6.805190 3.143764 6.694532 8.399153 1.079413 4.678313 4.726332 5.194391 7.097898 7.091087 6.558075 6.206423 7.615526 4.173254 9.487363 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3029255 0.1166071 0.1004875 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= 1.11D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.12D-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= 597 597 597 597 597 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68235672093 -2061.68235672 1 2.055415577495e+03 -9.441593075737e+03 3.036631834460e+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. PT1230.400S Thu Aug 26 03:12:30 2021 GINC-BELVIS16 PAULAPLA 26-Aug-2021 0 Wavefunction tetraconazole CONF254 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6823567 RMSD=3.307e-09 Dipole=1.0619068,1.8286953,1.3766288 Quadrupole=-2.9077155,-6.1857523,9.0934678,-1.3894662,2.9423054,3.8115327 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.5076946525 -0.1694326878 -2.5986434318 0 -4.8010547849 3.2768902089 -0.0706907774 0 4.0802551988 1.4445431647 -0.6180674179 0 3.9413225433 1.0271593947 1.5220592896 0 4.8809946089 -1.1869924179 -1.0808540547 0 4.7457781172 -1.5932542787 1.0810088261 0 2.6257846272 -0.1232675884 0.09680585 0 -0.9849077952 -2.0637315582 1.0299568071 0 -1.0032365912 -3.0203462113 0.0653966276 0 -2.975990209 -2.9670505585 1.1618824523 0 0.2295066721 -0.1430323963 0.0440131084 0 0.1578746192 -1.174255989 1.1883665338 0 1.4581148558 0.7502691693 0.1886694222 0 -1.0211476901 0.7146131013 -0.0249438772 0 -1.8647764936 0.7617708418 -1.1409359732 0 -1.3886929058 1.4997757805 1.0763418961 0 3.8224127426 0.433517837 0.2823275594 0 -3.0209646012 1.5391395257 -1.169649157 0 -2.5318112372 2.2891447476 1.0820308276 0 -2.1698394859 -2.042147783 1.6652913141 0 -3.339351019 2.2937681467 -0.04943792 0 4.9448075835 -0.6120438835 0.1537614947 0 -2.214792256 -3.534857731 0.1868641994 0 0.3420991977 -0.6981930901 -0.886807273 0 1.0615620474 -1.7825973978 1.1988902795 0 0.059766938 -0.685958845 2.1586851547 0 1.500129023 1.4783712344 -0.6221072351 0 1.4796294058 1.2655316251 1.1505620562 0 -0.7640497628 1.4891984465 1.9622172983 0 -3.6543314381 1.5507290895 -2.046290194 0 -2.7892604588 2.8835398622 1.9491748259 0 -2.3914028141 -1.3540390543 2.4659491211 0 5.9275705305 -0.1622983248 0.3003464778 0 -2.5564882008 -4.3432610459 -0.4415156586 Gaussian 16 26-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/CONF254 #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 CONF254 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 2287.9060256214 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 -0.0401201694 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.395730 0.000000 6.144329 9.084866 0.000000 6.935691 9.166641 2.184869 0.000000 6.644882 10.709284 2.789325 3.544095 0.000000 7.394121 10.778995 3.543726 2.776372 2.203856 0.000000 4.934899 8.169888 2.254897 2.255099 2.757601 2.761139 0.000000 4.126550 6.655572 6.378076 5.836396 6.295475 5.750193 4.203959 0.000000 3.934374 7.355075 6.800312 6.553841 6.268912 6.009928 4.643689 1.358611 0.000000 4.911630 6.620944 8.510052 7.995790 8.362457 7.843441 6.371921 2.190388 2.257627 0.000000 3.162625 6.084043 4.217465 4.163117 4.898114 4.855431 2.396941 2.477090 3.130343 4.415871 0.000000 4.257374 6.781512 5.050384 4.389995 5.239980 4.608247 2.895973 1.456781 2.453016 3.610529 1.542108 0.000000 4.172648 6.754871 2.829922 2.832122 4.132890 4.134864 1.461150 3.820304 4.504552 5.867444 1.525907 2.528600 0.000000 2.764452 4.566733 5.187379 5.207400 6.290178 6.309264 3.743926 2.972091 3.736095 4.334122 1.518041 2.535753 2.488703 0.000000 1.766227 4.011606 6.006910 6.393181 7.021874 7.360884 4.741354 3.670205 4.062253 4.521269 2.570758 3.642110 3.579049 1.399776 0.000000 4.038061 4.014727 5.725685 5.369459 7.154104 6.870123 4.439571 3.586611 4.647805 4.741241 2.526478 3.091095 3.074742 1.401571 2.384875 0.000000 6.088808 9.087001 1.378175 1.379668 2.367470 2.366073 1.332797 5.468595 5.938276 7.652174 3.646667 4.103009 2.387259 4.861431 5.871759 5.378010 0.000000 2.692811 2.719597 7.123238 7.482036 8.359464 8.671773 6.021070 4.686627 5.136679 5.073836 3.855936 4.798726 4.746525 2.447338 1.393520 2.776749 7.082545 0.000000 4.543213 2.730178 6.879179 6.609667 8.468252 8.248414 5.778512 4.619865 5.617898 5.275534 3.823329 4.386441 4.368723 2.446763 2.778379 1.389192 6.667761 2.423188 0.000000 4.703896 6.182968 7.512285 6.840136 7.614911 6.954758 5.398172 1.344685 2.208506 1.326177 3.462953 2.529614 4.810411 3.431635 3.978685 3.674544 6.629374 4.646173 4.385352 0.000000 3.990084 1.761692 7.489665 7.555270 8.986300 9.041912 6.437879 5.069152 5.806068 5.410688 4.322439 5.078380 5.045271 2.805066 2.390137 2.388068 7.406852 1.387699 1.390095 4.807101 0.000000 7.028970 10.495524 2.360661 2.359281 1.363420 1.364615 2.370657 6.167385 6.417707 8.324746 4.739840 4.929626 3.743547 6.114293 7.066402 6.739745 1.539318 8.356586 8.073315 7.412700 8.781362 0.000000 4.425509 7.290747 8.066596 7.777692 7.580882 7.281405 5.922689 2.094668 1.321871 1.361061 4.183238 3.493565 5.643807 4.419010 4.510719 5.178914 7.225300 5.313708 5.900918 2.101416 5.940821 7.733292 0.000000 2.575210 6.551287 4.317100 4.661962 4.569261 4.905693 2.552108 2.701782 2.847633 4.511603 1.089636 2.137036 2.121364 2.144125 2.658266 3.417699 3.841904 4.049180 4.589104 3.824821 4.817271 4.719654 3.967005 0.000000 4.860519 7.847326 4.777895 4.036359 4.487766 3.690961 2.532737 2.072586 2.660869 4.207865 2.171228 1.089422 2.755579 3.474408 4.529024 4.097895 3.656987 5.771563 5.431857 3.275187 6.127244 4.188327 3.850858 2.458393 0.000000 5.035465 6.655966 5.330452 4.290284 5.830084 4.893186 3.339523 2.064856 3.310770 3.925916 2.189844 1.090678 2.810532 2.810376 4.085008 2.836713 4.351029 5.051710 4.089829 2.655905 5.030764 5.280985 4.144626 3.058576 1.768450 0.000000 3.958403 6.575990 2.580351 3.280315 4.329534 4.782230 2.085470 4.631546 5.194031 6.555916 2.164982 3.480789 1.090530 2.701253 3.479266 3.351191 2.702355 4.554534 4.451739 5.576281 4.940991 4.103367 6.291863 2.479623 3.760624 3.806806 0.000000 5.003975 6.707012 3.150135 2.500953 4.750092 4.341108 2.086345 4.143969 5.070597 6.145521 2.184333 2.775073 1.091419 2.817661 4.085314 2.878828 2.633384 5.070857 4.140548 4.952203 5.071473 4.065263 6.133613 3.049765 3.077045 2.615461 1.785519 0.000000 4.909737 4.860655 5.488821 4.748447 6.949015 6.374657 4.191752 3.679837 4.898074 5.038985 2.707552 2.922803 2.937602 2.148230 3.371989 1.084005 4.997212 3.860667 2.130639 3.812455 3.365452 6.346399 5.522470 3.758349 3.823634 2.334220 3.435892 2.396436 0.000000 2.805726 2.863145 7.866062 8.408401 9.015485 9.498762 6.843609 5.445498 5.690541 5.582370 4.724658 5.693985 5.636744 3.423242 2.155140 3.858309 7.910267 1.081567 3.404659 5.374785 2.153773 9.135809 5.737808 4.730064 6.624342 6.039794 5.348083 6.054647 4.942231 0.000000 5.625451 2.877829 7.473399 6.994950 9.196908 8.807508 6.464896 5.345666 6.449370 5.906277 4.680036 5.072489 5.068572 3.424560 3.860746 2.153655 7.245358 3.404139 1.082370 4.972592 2.155199 8.675161 6.680687 5.538684 6.096277 4.571889 5.194695 4.634561 2.458828 4.299822 0.000000 5.275825 5.804005 7.695816 6.831138 8.092928 7.274245 5.683292 2.131658 3.235156 2.155026 3.768485 2.857158 4.942965 3.515888 4.214689 3.328768 6.824593 4.688753 3.899709 1.078720 4.531255 7.727661 3.159334 4.375288 3.702981 2.559097 5.718624 4.855645 3.314517 5.512982 4.287473 0.000000 7.980436 11.272493 2.614957 2.617742 2.013215 2.013381 3.308284 7.206257 7.500648 9.374555 5.703859 5.924697 4.563035 7.011382 7.978212 7.542703 2.187924 9.226704 8.842044 8.424070 9.593250 1.090679 8.813916 5.735330 5.206802 6.177278 4.810920 4.748236 7.089925 10.012693 9.379707 8.678444 0.000000 4.813939 7.952502 8.807736 8.655552 8.104748 7.950076 6.704781 3.135499 2.102297 2.154257 5.063539 4.479607 6.515997 5.302159 5.198943 6.148879 8.001996 5.945465 6.805190 3.143764 6.694532 8.399153 1.079413 4.678313 4.726332 5.194391 7.097898 7.091087 6.558075 6.206423 7.615526 4.173254 9.487363 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3029255 0.1166071 0.1004875 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= 1.11D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 7.12D-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= 597 597 597 597 597 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68235672093 -2061.68235672 1 2.055415577495e+03 -9.441593075737e+03 3.036631834460e+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 4.9853 248.70 0.0091 0.000 93 95 -0.17973 93 96 0.35899 94 95 0.53350 94 96 0.22392 -2061.49915172 2 Singlet-A 5.5188 224.66 0.1191 0.000 93 95 -0.33036 93 96 -0.10498 94 95 -0.26982 94 96 0.54842 3 Singlet-A 5.7286 216.43 0.0000 0.000 94 97 0.56547 94 98 -0.40561 4 Singlet-A 5.7497 215.64 0.0012 0.000 92 95 0.69462 92 96 -0.10280 5 Singlet-A 5.8331 212.55 0.0070 0.000 92 95 0.10447 92 96 0.68878 6 Singlet-A 6.0357 205.42 0.0090 0.000 93 97 0.55065 93 98 -0.39798 7 Singlet-A 6.0534 204.82 0.2692 0.000 93 95 0.45044 93 96 0.24169 94 95 -0.10921 94 96 0.24288 94 97 0.20108 94 98 0.28654 8 Singlet-A 6.0758 204.06 0.4937 0.000 92 96 -0.10450 93 95 -0.32012 93 96 0.39553 94 95 -0.26645 94 96 -0.25564 94 97 0.14388 94 98 0.19880 9 Singlet-A 6.1081 202.98 0.2734 0.000 93 95 -0.13679 93 96 -0.32435 94 95 0.19719 94 97 0.32527 94 98 0.44066 10 Singlet-A 6.3075 196.57 0.0069 0.000 91 95 0.50760 91 96 -0.20826 91 97 -0.27710 91 98 -0.32284 PT39371.100S Thu Aug 26 03:40:27 2021 GINC-BELVIS16 PAULAPLA 26-Aug-2021 0 Electronic spectrum tetraconazole CONF254 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6823567 RMSD=3.239e-09 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.5076946525 -0.1694326878 -2.5986434318 0 -4.8010547849 3.2768902089 -0.0706907774 0 4.0802551988 1.4445431647 -0.6180674179 0 3.9413225433 1.0271593947 1.5220592896 0 4.8809946089 -1.1869924179 -1.0808540547 0 4.7457781172 -1.5932542787 1.0810088261 0 2.6257846272 -0.1232675884 0.09680585 0 -0.9849077952 -2.0637315582 1.0299568071 0 -1.0032365912 -3.0203462113 0.0653966276 0 -2.975990209 -2.9670505585 1.1618824523 0 0.2295066721 -0.1430323963 0.0440131084 0 0.1578746192 -1.174255989 1.1883665338 0 1.4581148558 0.7502691693 0.1886694222 0 -1.0211476901 0.7146131013 -0.0249438772 0 -1.8647764936 0.7617708418 -1.1409359732 0 -1.3886929058 1.4997757805 1.0763418961 0 3.8224127426 0.433517837 0.2823275594 0 -3.0209646012 1.5391395257 -1.169649157 0 -2.5318112372 2.2891447476 1.0820308276 0 -2.1698394859 -2.042147783 1.6652913141 0 -3.339351019 2.2937681467 -0.04943792 0 4.9448075835 -0.6120438835 0.1537614947 0 -2.214792256 -3.534857731 0.1868641994 0 0.3420991977 -0.6981930901 -0.886807273 0 1.0615620474 -1.7825973978 1.1988902795 0 0.059766938 -0.685958845 2.1586851547 0 1.500129023 1.4783712344 -0.6221072351 0 1.4796294058 1.2655316251 1.1505620562 0 -0.7640497628 1.4891984465 1.9622172983 0 -3.6543314381 1.5507290895 -2.046290194 0 -2.7892604588 2.8835398622 1.9491748259 0 -2.3914028141 -1.3540390543 2.4659491211 0 5.9275705305 -0.1622983248 0.3003464778 0 -2.5564882008 -4.3432610459 -0.4415156586 Gaussian 16 26-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/CONF254 #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 CONF254 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 2287.9060256214 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 -0.0401201694 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.395730 0.000000 6.144329 9.084866 0.000000 6.935691 9.166641 2.184869 0.000000 6.644882 10.709284 2.789325 3.544095 0.000000 7.394121 10.778995 3.543726 2.776372 2.203856 0.000000 4.934899 8.169888 2.254897 2.255099 2.757601 2.761139 0.000000 4.126550 6.655572 6.378076 5.836396 6.295475 5.750193 4.203959 0.000000 3.934374 7.355075 6.800312 6.553841 6.268912 6.009928 4.643689 1.358611 0.000000 4.911630 6.620944 8.510052 7.995790 8.362457 7.843441 6.371921 2.190388 2.257627 0.000000 3.162625 6.084043 4.217465 4.163117 4.898114 4.855431 2.396941 2.477090 3.130343 4.415871 0.000000 4.257374 6.781512 5.050384 4.389995 5.239980 4.608247 2.895973 1.456781 2.453016 3.610529 1.542108 0.000000 4.172648 6.754871 2.829922 2.832122 4.132890 4.134864 1.461150 3.820304 4.504552 5.867444 1.525907 2.528600 0.000000 2.764452 4.566733 5.187379 5.207400 6.290178 6.309264 3.743926 2.972091 3.736095 4.334122 1.518041 2.535753 2.488703 0.000000 1.766227 4.011606 6.006910 6.393181 7.021874 7.360884 4.741354 3.670205 4.062253 4.521269 2.570758 3.642110 3.579049 1.399776 0.000000 4.038061 4.014727 5.725685 5.369459 7.154104 6.870123 4.439571 3.586611 4.647805 4.741241 2.526478 3.091095 3.074742 1.401571 2.384875 0.000000 6.088808 9.087001 1.378175 1.379668 2.367470 2.366073 1.332797 5.468595 5.938276 7.652174 3.646667 4.103009 2.387259 4.861431 5.871759 5.378010 0.000000 2.692811 2.719597 7.123238 7.482036 8.359464 8.671773 6.021070 4.686627 5.136679 5.073836 3.855936 4.798726 4.746525 2.447338 1.393520 2.776749 7.082545 0.000000 4.543213 2.730178 6.879179 6.609667 8.468252 8.248414 5.778512 4.619865 5.617898 5.275534 3.823329 4.386441 4.368723 2.446763 2.778379 1.389192 6.667761 2.423188 0.000000 4.703896 6.182968 7.512285 6.840136 7.614911 6.954758 5.398172 1.344685 2.208506 1.326177 3.462953 2.529614 4.810411 3.431635 3.978685 3.674544 6.629374 4.646173 4.385352 0.000000 3.990084 1.761692 7.489665 7.555270 8.986300 9.041912 6.437879 5.069152 5.806068 5.410688 4.322439 5.078380 5.045271 2.805066 2.390137 2.388068 7.406852 1.387699 1.390095 4.807101 0.000000 7.028970 10.495524 2.360661 2.359281 1.363420 1.364615 2.370657 6.167385 6.417707 8.324746 4.739840 4.929626 3.743547 6.114293 7.066402 6.739745 1.539318 8.356586 8.073315 7.412700 8.781362 0.000000 4.425509 7.290747 8.066596 7.777692 7.580882 7.281405 5.922689 2.094668 1.321871 1.361061 4.183238 3.493565 5.643807 4.419010 4.510719 5.178914 7.225300 5.313708 5.900918 2.101416 5.940821 7.733292 0.000000 2.575210 6.551287 4.317100 4.661962 4.569261 4.905693 2.552108 2.701782 2.847633 4.511603 1.089636 2.137036 2.121364 2.144125 2.658266 3.417699 3.841904 4.049180 4.589104 3.824821 4.817271 4.719654 3.967005 0.000000 4.860519 7.847326 4.777895 4.036359 4.487766 3.690961 2.532737 2.072586 2.660869 4.207865 2.171228 1.089422 2.755579 3.474408 4.529024 4.097895 3.656987 5.771563 5.431857 3.275187 6.127244 4.188327 3.850858 2.458393 0.000000 5.035465 6.655966 5.330452 4.290284 5.830084 4.893186 3.339523 2.064856 3.310770 3.925916 2.189844 1.090678 2.810532 2.810376 4.085008 2.836713 4.351029 5.051710 4.089829 2.655905 5.030764 5.280985 4.144626 3.058576 1.768450 0.000000 3.958403 6.575990 2.580351 3.280315 4.329534 4.782230 2.085470 4.631546 5.194031 6.555916 2.164982 3.480789 1.090530 2.701253 3.479266 3.351191 2.702355 4.554534 4.451739 5.576281 4.940991 4.103367 6.291863 2.479623 3.760624 3.806806 0.000000 5.003975 6.707012 3.150135 2.500953 4.750092 4.341108 2.086345 4.143969 5.070597 6.145521 2.184333 2.775073 1.091419 2.817661 4.085314 2.878828 2.633384 5.070857 4.140548 4.952203 5.071473 4.065263 6.133613 3.049765 3.077045 2.615461 1.785519 0.000000 4.909737 4.860655 5.488821 4.748447 6.949015 6.374657 4.191752 3.679837 4.898074 5.038985 2.707552 2.922803 2.937602 2.148230 3.371989 1.084005 4.997212 3.860667 2.130639 3.812455 3.365452 6.346399 5.522470 3.758349 3.823634 2.334220 3.435892 2.396436 0.000000 2.805726 2.863145 7.866062 8.408401 9.015485 9.498762 6.843609 5.445498 5.690541 5.582370 4.724658 5.693985 5.636744 3.423242 2.155140 3.858309 7.910267 1.081567 3.404659 5.374785 2.153773 9.135809 5.737808 4.730064 6.624342 6.039794 5.348083 6.054647 4.942231 0.000000 5.625451 2.877829 7.473399 6.994950 9.196908 8.807508 6.464896 5.345666 6.449370 5.906277 4.680036 5.072489 5.068572 3.424560 3.860746 2.153655 7.245358 3.404139 1.082370 4.972592 2.155199 8.675161 6.680687 5.538684 6.096277 4.571889 5.194695 4.634561 2.458828 4.299822 0.000000 5.275825 5.804005 7.695816 6.831138 8.092928 7.274245 5.683292 2.131658 3.235156 2.155026 3.768485 2.857158 4.942965 3.515888 4.214689 3.328768 6.824593 4.688753 3.899709 1.078720 4.531255 7.727661 3.159334 4.375288 3.702981 2.559097 5.718624 4.855645 3.314517 5.512982 4.287473 0.000000 7.980436 11.272493 2.614957 2.617742 2.013215 2.013381 3.308284 7.206257 7.500648 9.374555 5.703859 5.924697 4.563035 7.011382 7.978212 7.542703 2.187924 9.226704 8.842044 8.424070 9.593250 1.090679 8.813916 5.735330 5.206802 6.177278 4.810920 4.748236 7.089925 10.012693 9.379707 8.678444 0.000000 4.813939 7.952502 8.807736 8.655552 8.104748 7.950076 6.704781 3.135499 2.102297 2.154257 5.063539 4.479607 6.515997 5.302159 5.198943 6.148879 8.001996 5.945465 6.805190 3.143764 6.694532 8.399153 1.079413 4.678313 4.726332 5.194391 7.097898 7.091087 6.558075 6.206423 7.615526 4.173254 9.487363 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3029255 0.1166071 0.1004875 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= 1.09D-06 NBF= 1012 NBsUse= 1009 1.00D-06 EigRej= 6.03D-07 NBFU= 1009 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= 1122 1122 1122 1122 1122 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.68540276895 -2061.76643279245 -0.081030023510 -2061.76631571834 0.000117074112 -2061.76718213412 -0.000866415780 -2061.76724216998 -0.000060035855 -2061.76724549881 -0.000003328832 -2061.76724629274 -0.000000793927 -2061.76724633994 -0.000000047206 -2061.76724634757 -0.000000007622 -2061.76724634836 -0.000000000799 -2061.76724634812 0.000000000242 -2061.76724634813 -0.000000000004 -2061.76724635 12 2.054995727262e+03 -9.441831157808e+03 3.037204877136e+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. PT33932.200S Thu Aug 26 04:04:18 2021 GINC-BELVIS16 PAULAPLA 26-Aug-2021 0 Single Point tetraconazole CONF254 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7672463 RMSD=5.663e-09 Dipole=1.0581454,1.7751649,1.3515716 Quadrupole=-3.1475658,-5.9355423,9.0831082,-1.3670877,2.82396,3.675844 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.5076946525 -0.1694326878 -2.5986434318 0 -4.8010547849 3.2768902089 -0.0706907774 0 4.0802551988 1.4445431647 -0.6180674179 0 3.9413225433 1.0271593947 1.5220592896 0 4.8809946089 -1.1869924179 -1.0808540547 0 4.7457781172 -1.5932542787 1.0810088261 0 2.6257846272 -0.1232675884 0.09680585 0 -0.9849077952 -2.0637315582 1.0299568071 0 -1.0032365912 -3.0203462113 0.0653966276 0 -2.975990209 -2.9670505585 1.1618824523 0 0.2295066721 -0.1430323963 0.0440131084 0 0.1578746192 -1.174255989 1.1883665338 0 1.4581148558 0.7502691693 0.1886694222 0 -1.0211476901 0.7146131013 -0.0249438772 0 -1.8647764936 0.7617708418 -1.1409359732 0 -1.3886929058 1.4997757805 1.0763418961 0 3.8224127426 0.433517837 0.2823275594 0 -3.0209646012 1.5391395257 -1.169649157 0 -2.5318112372 2.2891447476 1.0820308276 0 -2.1698394859 -2.042147783 1.6652913141 0 -3.339351019 2.2937681467 -0.04943792 0 4.9448075835 -0.6120438835 0.1537614947 0 -2.214792256 -3.534857731 0.1868641994 0 0.3420991977 -0.6981930901 -0.886807273 0 1.0615620474 -1.7825973978 1.1988902795 0 0.059766938 -0.685958845 2.1586851547 0 1.500129023 1.4783712344 -0.6221072351 0 1.4796294058 1.2655316251 1.1505620562 0 -0.7640497628 1.4891984465 1.9622172983 0 -3.6543314381 1.5507290895 -2.046290194 0 -2.7892604588 2.8835398622 1.9491748259 0 -2.3914028141 -1.3540390543 2.4659491211 0 5.9275705305 -0.1622983248 0.3003464778 0 -2.5564882008 -4.3432610459 -0.4415156586