Gaussian 16 GINC-DEPAZ10 PAULAPLA Optimization tetraconazole CONF209 water EM64L-G16RevC.01 24-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=Water) 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-2614441/Gau-30541.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614441/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF209/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF209 water 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 1.7344 1.7286 1.3586 1.3549 1.3516 1.3519 1.4345 1.3348 1.3346 1.4437 1.3319 1.3083 1.3111 1.3447 1.5304 1.5225 1.5084 1.0923 1.088 1.0894 1.0912 1.0909 1.3943 1.3929 1.3858 1.3843 1.0805 1.5275 1.3834 1.0808 1.3832 1.0807 1.0788 1.09 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 118.8329 122.0085 109.7739 128.1353 102.1985 101.8493 112.9269 111.5896 106.6724 111.016 105.5368 108.7391 111.5957 106.3953 108.8854 112.7976 109.6898 107.2927 109.1051 107.7465 112.1568 111.1291 109.6914 107.0002 121.855 121.5421 116.5701 120.4378 116.9904 122.571 122.3585 120.1514 117.4862 105.2114 111.8926 108.3751 112.3963 109.9462 108.9093 118.5885 120.5146 120.8969 118.9118 120.1268 120.9614 110.5901 122.8426 126.5613 119.1878 119.8335 120.9787 107.778 108.8865 109.6813 108.7448 109.6529 111.997 115.5821 121.3906 123.0271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -127.2402 112.0028 -5.4994 -61.6872 56.4407 178.5261 177.6396 0.6875 -62.7502 173.8238 58.4745 113.6026 -9.8235 -125.1728 -0.8409 -179.9984 -177.5547 3.2878 -0.3409 179.4921 0.5771 179.6959 -0.1376 -179.9676 -57.7877 61.9265 -178.5437 176.3283 -63.9575 55.5724 57.6969 177.4111 -63.0591 -61.1436 57.5211 175.6347 65.0477 -176.2875 -58.174 -177.3058 -58.6411 59.4725 -145.0177 37.1366 88.0529 -89.7928 -27.6266 154.5277 0.0468 -179.6085 177.9941 -1.6612 179.474 -1.2613 1.5198 -179.2155 -178.9178 1.1319 0.7487 -179.2016 -0.4764 179.571 -179.7597 0.2877 177.3061 60.1204 -61.2206 62.8077 -54.378 -175.719 -60.7491 -177.9348 60.7242 -179.5605 0.3878 0.3896 -179.6621 179.4282 -0.5198 -0.6196 179.4324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2371.0653796257 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= 1.70D-06 NBF= 588 NBsUse= 585 1.00D-06 EigRej= 9.35D-07 NBFU= 585 Berny optimization. local minimum Step number 11 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00292 0.00403 0.00424 0.00466 0.00814 0.01201 0.01446 0.01566 0.02150 0.02253 0.02288 0.02291 0.02302 0.02309 0.02312 0.02466 0.02623 0.02653 0.02666 0.03949 0.04486 0.05064 0.05212 0.05288 0.05480 0.05765 0.05933 0.06060 0.07235 0.08074 0.08162 0.08738 0.09648 0.11147 0.12838 0.13822 0.15900 0.15976 0.16001 0.16008 0.16016 0.16027 0.17464 0.17554 0.19231 0.20864 0.21659 0.22237 0.22462 0.23166 0.23710 0.23972 0.24199 0.24589 0.24747 0.24951 0.25001 0.25156 0.25635 0.26581 0.26944 0.28426 0.29253 0.31135 0.31948 0.32354 0.33457 0.33863 0.34736 0.34774 0.34836 0.35040 0.35102 0.35185 0.35895 0.35909 0.36035 0.36193 0.36294 0.39719 0.43343 0.44045 0.47020 0.47921 0.48010 0.48567 0.49485 0.51288 0.52779 0.53655 0.54633 0.54724 0.56197 0.58849 0.61114 0.65709 -2.84396767e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 3.34180 3.33129 2.60844 2.59973 2.58025 2.57991 2.76882 2.52297 2.57141 2.75570 2.53772 2.49838 2.50925 2.57287 2.90961 2.89191 2.86776 2.06393 2.05708 2.05912 2.05889 2.05649 2.64808 2.64578 2.62898 2.62890 2.04403 2.90820 2.62433 2.04339 2.62352 2.04474 2.03832 2.05900 2.03868 2.05575 2.12846 1.91168 2.23941 1.79083 1.79013 1.95720 1.96143 1.86529 1.93240 1.84258 1.89885 1.94734 1.85628 1.89003 1.95269 1.92076 1.89422 1.89817 1.85884 1.91848 1.94941 1.93544 1.90193 2.12603 2.12213 2.03338 2.10513 2.03466 2.14334 2.13540 2.09005 2.05768 1.82731 1.95941 1.88756 1.96938 1.91248 1.90494 2.06284 2.10690 2.11344 2.07139 2.10321 2.10856 1.92733 2.14187 2.21397 2.07495 2.08826 2.11996 1.87623 1.89914 1.91798 1.90078 1.91710 1.95096 2.00471 2.12460 2.15386 -2.20618 1.97363 -0.08424 -1.11008 0.94987 3.08052 3.06939 0.01224 -1.24143 2.90798 0.87505 1.79869 -0.33509 -2.36802 -0.01362 3.13324 -3.06388 0.08298 -0.00727 3.12926 0.00847 -3.13866 -0.00049 -3.13693 -1.10170 0.97562 3.08296 2.99123 -1.21463 0.89270 0.90946 2.98678 -1.18907 -1.07469 0.97182 3.09695 1.13138 -3.10529 -0.98016 -3.09962 -1.05311 1.07202 -2.63528 0.57015 1.44418 -1.63357 -0.57323 2.63220 0.03734 -3.09271 3.11817 -0.01188 3.09192 -0.03838 0.01095 -3.11936 -3.12374 0.01354 0.00674 -3.13917 -0.00501 -3.13899 3.12550 -0.00848 3.04895 1.00862 -1.11282 1.06669 -0.97364 -3.09507 -1.09789 -3.13822 1.02354 3.13919 -0.00014 0.00193 -3.13740 -3.14000 -0.00068 -0.00604 3.13327 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -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 0.00002 0.00003 -0.00002 -0.00003 -0.00000 0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00002 0.00004 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00005 -0.00004 -0.00005 0.00004 0.00002 0.00004 -0.00009 0.00003 0.00009 0.00008 0.00007 -0.00005 -0.00006 -0.00006 -0.00007 0.00002 0.00006 0.00015 0.00002 -0.00003 0.00008 -0.00002 -0.00006 -0.00001 -0.00014 -0.00014 -0.00010 -0.00012 -0.00011 -0.00007 -0.00012 -0.00012 -0.00008 -0.00010 -0.00011 -0.00010 -0.00011 -0.00012 -0.00011 -0.00013 -0.00014 -0.00013 -0.00018 -0.00015 -0.00017 -0.00015 -0.00016 -0.00014 0.00004 0.00006 0.00001 0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 -0.00006 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 0.00001 -0.00000 -0.00002 -0.00002 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00008 -0.00002 0.00002 -0.00006 0.00007 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00006 0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00003 -0.00003 0.00007 -0.00001 0.00001 -0.00000 0.00002 0.00002 0.00009 -0.00005 -0.00005 -0.00003 0.00004 -0.00003 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00000 -0.00001 0.00004 -0.00000 0.00000 0.00003 -0.00001 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00003 -0.00001 -0.00002 -0.00024 -0.00020 -0.00023 0.00005 0.00012 0.00009 -0.00017 0.00001 0.00010 0.00015 0.00014 -0.00012 -0.00007 -0.00008 -0.00000 0.00003 0.00020 0.00023 -0.00002 -0.00001 -0.00001 -0.00005 0.00002 0.00001 0.00022 0.00015 0.00015 0.00022 0.00016 0.00015 0.00019 0.00012 0.00012 -0.00004 -0.00004 -0.00014 -0.00005 -0.00005 -0.00015 0.00000 0.00000 -0.00010 0.00011 0.00006 0.00016 0.00011 0.00012 0.00008 0.00004 -0.00003 0.00008 0.00001 0.00003 0.00002 -0.00002 -0.00002 -0.00007 -0.00006 -0.00001 0.00001 0.00002 -0.00002 0.00003 -0.00002 -0.00004 -0.00006 -0.00005 -0.00009 -0.00011 -0.00009 -0.00008 -0.00010 -0.00008 0.00002 0.00001 0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00003 0.00003 0.00004 -0.00006 -0.00011 -0.00002 0.00003 -0.00007 0.00009 -0.00000 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 0.00005 -0.00003 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00006 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00005 0.00001 0.00000 -0.00000 0.00001 0.00003 -0.00004 -0.00002 0.00003 -0.00000 0.00002 0.00002 0.00001 0.00002 0.00010 -0.00006 -0.00005 -0.00002 0.00004 -0.00002 -0.00002 0.00001 -0.00004 0.00003 0.00000 -0.00000 -0.00000 0.00005 -0.00002 0.00001 0.00001 0.00001 -0.00006 -0.00004 0.00002 0.00002 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00029 -0.00024 -0.00028 0.00009 0.00014 0.00013 -0.00026 0.00004 0.00019 0.00023 0.00021 -0.00017 -0.00013 -0.00015 -0.00007 0.00005 0.00025 0.00038 -0.00000 -0.00004 0.00006 -0.00006 -0.00004 -0.00000 0.00007 0.00001 0.00005 0.00010 0.00005 0.00008 0.00006 0.00000 0.00004 -0.00014 -0.00015 -0.00024 -0.00017 -0.00017 -0.00027 -0.00013 -0.00013 -0.00023 -0.00007 -0.00009 -0.00001 -0.00003 -0.00004 -0.00006 0.00007 0.00003 0.00009 0.00004 -0.00000 -0.00001 -0.00002 -0.00003 -0.00008 -0.00005 -0.00004 0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00008 -0.00008 -0.00007 -0.00015 -0.00015 -0.00014 -0.00013 -0.00014 -0.00013 0.00003 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00003 3.34183 3.33133 2.60838 2.59963 2.58023 2.57994 2.76876 2.52306 2.57141 2.75572 2.53769 2.49836 2.50923 2.57286 2.90959 2.89197 2.86773 2.06392 2.05707 2.05911 2.05889 2.05648 2.64805 2.64578 2.62897 2.62889 2.04403 2.90814 2.62431 2.04338 2.62350 2.04473 2.03832 2.05899 2.03868 2.05576 2.12844 1.91168 2.23941 1.79081 1.79010 1.95716 1.96144 1.86529 1.93240 1.84260 1.89888 1.94730 1.85625 1.89006 1.95269 1.92078 1.89423 1.89818 1.85886 1.91858 1.94936 1.93540 1.90192 2.12607 2.12210 2.03336 2.10513 2.03463 2.14337 2.13541 2.09005 2.05768 1.82735 1.95939 1.88757 1.96939 1.91249 1.90488 2.06281 2.10692 2.11345 2.07137 2.10323 2.10857 1.92735 2.14187 2.21394 2.07494 2.08825 2.12000 1.87623 1.89914 1.91797 1.90077 1.91708 1.95098 2.00473 2.12459 2.15385 -2.20647 1.97339 -0.08453 -1.11000 0.95002 3.08064 3.06913 0.01228 -1.24124 2.90821 0.87526 1.79852 -0.33522 -2.36816 -0.01369 3.13329 -3.06363 0.08335 -0.00727 3.12922 0.00853 -3.13873 -0.00053 -3.13693 -1.10163 0.97564 3.08300 2.99133 -1.21459 0.89278 0.90952 2.98679 -1.18903 -1.07483 0.97168 3.09671 1.13122 -3.10546 -0.98043 -3.09974 -1.05324 1.07180 -2.63536 0.57006 1.44417 -1.63360 -0.57327 2.63214 0.03741 -3.09268 3.11826 -0.01183 3.09192 -0.03839 0.01093 -3.11939 -3.12383 0.01349 0.00670 -3.13917 -0.00501 -3.13901 3.12550 -0.00849 3.04887 1.00853 -1.11289 1.06655 -0.97379 -3.09521 -1.09802 -3.13836 1.02341 3.13922 -0.00013 0.00192 -3.13743 -3.14001 -0.00067 -0.00604 3.13330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.001109 0.000281 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.418971e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 1.7684 1.7628 1.3803 1.3757 1.3654 1.3652 1.4652 1.3351 1.3607 1.4583 1.3429 1.3221 1.3278 1.3615 1.5397 1.5303 1.5176 1.0922 1.0886 1.0896 1.0895 1.0882 1.4013 1.4001 1.3912 1.3912 1.0817 1.539 1.3887 1.0813 1.3883 1.082 1.0786 1.0896 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 117.786 121.9518 109.5313 128.3085 102.607 102.5667 112.1395 112.3817 106.8731 110.7184 105.5723 108.796 111.5744 106.3568 108.2905 111.8809 110.0512 108.5307 108.7569 106.5038 109.9206 111.6931 110.8927 108.9728 121.8127 121.589 116.5038 120.6149 116.5777 122.8043 122.3495 119.7511 117.8964 104.6969 112.2658 108.1492 112.8371 109.5771 109.1448 118.1922 120.7163 121.091 118.6817 120.505 120.8118 110.428 122.7201 126.8511 118.8861 119.6487 121.465 107.4998 108.8124 109.892 108.9064 109.8417 111.7819 114.8614 121.7307 123.4072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -126.4048 113.0806 -4.8269 -63.6031 54.4238 176.5006 175.863 0.7012 -71.1288 166.6147 50.1367 103.0571 -19.1994 -135.6774 -0.7802 179.5216 -175.5475 4.7543 -0.4166 179.2933 0.4851 -179.8322 -0.0282 -179.7327 -63.1229 55.8991 176.6405 171.3846 -69.5934 51.148 52.108 171.13 -68.1286 -61.575 55.6813 177.4423 64.8234 -177.9203 -56.1593 -177.5949 -60.3386 61.4224 -150.9907 32.6671 82.7457 -93.5966 -32.8436 150.8142 2.1394 -177.1989 178.658 -0.6804 177.1542 -2.1993 0.6273 -178.7262 -178.9774 0.7757 0.3859 -179.861 -0.287 -179.8507 179.078 -0.4858 174.6918 57.7895 -63.7596 61.117 -55.7853 -177.3344 -62.9043 -179.8066 58.6442 179.8624 -0.008 0.1103 -179.7601 -179.9085 -0.0391 -0.3462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0416844120 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 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 5.342689 0.000000 5.554324 7.626098 0.000000 4.436851 5.484704 2.155837 0.000000 6.492139 6.142302 3.509972 2.767771 0.000000 7.111795 7.156018 2.714770 2.690431 2.184133 0.000000 4.700527 6.654467 2.231568 2.235117 2.720368 3.492636 0.000000 5.230531 8.168646 5.411235 5.499849 5.563582 6.892150 3.504308 0.000000 5.182573 8.815220 6.149379 6.314130 6.764038 7.942615 4.471502 1.334586 0.000000 7.036341 10.284119 6.218797 6.953292 6.833626 7.878533 4.783326 2.172885 2.244795 0.000000 3.076509 6.035640 4.248140 3.594568 4.514879 5.680032 2.409495 2.460224 3.032906 4.438190 0.000000 4.445985 6.753961 5.086332 4.636320 4.692537 6.225457 2.945991 1.443666 2.430590 3.575954 1.530413 0.000000 3.618554 6.726857 2.843036 2.806114 4.059045 4.719798 1.434537 2.968116 3.579349 4.400283 1.522513 2.544719 0.000000 2.720746 4.527261 4.615981 3.229621 4.235121 5.499687 2.936967 3.791354 4.412345 5.862581 1.508405 2.513223 2.498111 0.000000 1.734414 3.972451 5.195421 3.615033 5.206601 6.160072 3.974764 4.912765 5.271138 6.949587 2.537580 3.751096 3.330736 1.394293 0.000000 3.987249 3.979079 4.950088 3.343613 3.494235 5.121571 3.176735 4.342920 5.229543 6.389697 2.532490 2.929470 3.340999 1.392859 2.370959 0.000000 5.110976 6.559078 1.358601 1.354934 2.344534 2.342701 1.334812 4.834151 5.751237 5.997601 3.480218 4.221327 2.384640 3.613731 4.370590 3.705623 0.000000 2.666547 2.689660 6.002248 4.102711 5.568833 6.495287 4.948458 6.158259 6.583173 8.242007 3.823709 4.885310 4.556768 2.438250 1.385842 2.764687 5.103719 0.000000 4.492113 2.698164 5.783601 3.856941 3.980682 5.499362 4.319107 5.704613 6.547548 7.766161 3.817024 4.274401 4.560621 2.433201 2.758719 1.384345 4.533484 2.407690 0.000000 6.386879 9.141415 5.459302 5.945229 5.627245 6.856424 3.747915 1.331940 2.181268 1.311128 3.510267 2.496612 3.565156 4.826362 6.030474 5.195311 5.014472 7.253362 6.561993 0.000000 3.956708 1.728577 6.255915 4.201771 5.023396 6.182219 5.076079 6.474180 7.118397 8.583121 4.307110 5.077974 5.047947 2.798771 2.381024 2.383505 5.162364 1.383431 1.383189 7.463893 0.000000 6.465600 6.937705 2.342546 2.362468 1.351628 1.351920 2.331645 5.594783 6.697020 6.607308 4.586790 4.964010 3.695558 4.587007 5.473181 4.227646 1.527519 6.006168 4.874477 5.540631 5.729979 0.000000 6.327005 10.032315 6.546629 7.081982 7.373628 8.424585 5.078229 2.056859 1.308309 1.344669 4.126594 3.450889 4.328485 5.574797 6.480374 6.325119 6.325562 7.812062 7.679874 2.061850 8.323293 7.174206 0.000000 2.584710 6.472231 4.884361 4.349877 5.578114 6.600576 3.318777 2.652698 2.704690 4.507015 1.092287 2.120011 2.098104 2.127674 2.652691 3.375449 4.326555 4.020772 4.535161 3.841321 4.775588 5.561411 3.878711 0.000000 5.175932 6.707571 4.910563 4.450758 3.907121 5.632101 2.687995 2.038295 3.280465 3.847820 2.194607 1.088008 2.850620 2.832511 4.207395 2.752762 3.903353 5.178777 4.063880 2.579498 5.102263 4.329213 4.075608 3.054457 0.000000 4.554763 6.565826 6.082053 5.389199 5.395860 7.077472 3.932334 2.070987 2.718751 4.161376 2.156929 1.089372 3.478033 2.721625 3.807153 3.040825 5.145785 4.815077 4.223849 3.203434 4.967894 5.844203 3.850936 2.462146 1.753604 0.000000 4.272680 7.796608 3.132422 3.707313 4.762167 5.298171 2.050093 2.642120 3.072966 3.606510 2.169448 2.791465 1.091199 3.451802 4.267899 4.310494 3.028251 5.558924 5.588843 3.013228 6.103537 4.243630 3.560906 2.430190 3.181864 3.780360 0.000000 3.079922 6.558885 2.672717 2.518844 4.491274 4.766833 2.104387 3.938019 4.334115 5.304572 2.151159 3.480007 1.090925 2.724398 3.101024 3.723794 2.496943 4.267527 4.742537 4.588092 4.954490 3.995622 5.100105 2.414221 3.856467 4.289655 1.754118 0.000000 4.866198 4.811068 4.933482 3.632185 2.997614 4.914185 2.962000 3.980306 5.060654 5.898057 2.747314 2.635476 3.433056 2.149277 3.362698 1.080497 3.631429 3.844730 2.112958 4.629849 3.349239 3.867408 6.030904 3.731839 2.083930 2.848419 4.267756 4.068396 0.000000 2.790364 2.841586 6.680939 4.813972 6.520634 7.250590 5.850712 7.033619 7.325813 9.088091 4.684275 5.827360 5.349719 3.412642 2.147048 3.845483 5.914767 1.080820 3.389787 8.167951 2.148871 6.879439 8.562032 4.704651 6.202410 5.723502 6.309002 4.899886 4.925549 0.000000 5.572768 2.857145 6.325052 4.434310 3.935065 5.590744 4.880607 6.315240 7.268530 8.307511 4.673762 4.897967 5.353762 3.405671 3.839399 2.141553 5.016675 3.390164 1.080738 7.049373 2.149257 5.036287 8.345895 5.474194 4.484803 4.821530 6.354174 5.622157 2.425591 4.287867 0.000000 6.886902 9.087357 5.235455 5.749605 4.978681 6.271489 3.533570 2.120436 3.207009 2.137241 3.864479 2.818414 3.774092 5.001551 6.306788 5.109891 4.706097 7.431342 6.427728 1.078750 7.465749 4.946343 3.120157 4.440641 2.456542 3.584358 3.372455 4.840160 4.374641 8.408671 6.776460 0.000000 7.174131 7.928687 2.649120 3.310759 2.001815 2.001722 2.641381 5.517814 6.647848 6.195130 4.987772 5.129513 4.020379 5.254029 6.265336 4.932883 2.183710 6.920577 5.717970 5.205344 6.666180 1.089969 6.936406 5.946289 4.427284 6.072816 4.315681 4.478706 4.399879 7.825209 5.842014 4.492760 0.000000 6.840429 10.871897 7.333042 7.954699 8.405884 9.362077 6.024770 3.095642 2.084493 2.133667 4.985812 4.437130 5.163470 6.428954 7.208302 7.275770 7.229340 8.555896 8.611994 3.103706 9.168196 8.144841 1.078607 4.563207 5.129366 4.741825 4.332925 5.813808 7.047785 9.228872 9.320969 4.133399 7.897594 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2477616 0.1597287 0.1195654 0 0 0 0 0 0 0 0 0 0 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 5.400127 0.000000 5.453193 7.561967 0.000000 4.272699 5.385874 2.182073 0.000000 6.396836 5.950034 3.545593 2.772523 0.000000 6.990610 7.000916 2.719714 2.725863 2.202108 0.000000 4.661660 6.633418 2.254846 2.258497 2.760198 3.517007 0.000000 5.274775 8.262438 5.531578 5.583737 5.747375 7.048532 3.611717 0.000000 5.317024 8.891254 6.462273 6.512065 7.005679 8.221257 4.716415 1.360734 0.000000 6.960505 10.387974 6.330641 7.041711 7.144708 8.115301 4.906408 2.193468 2.261671 0.000000 3.110985 6.086126 4.288446 3.594139 4.544105 5.714512 2.435310 2.479594 3.137862 4.425468 0.000000 4.530421 6.845298 5.115833 4.652050 4.749049 6.268434 2.956423 1.458252 2.465419 3.611465 1.539699 0.000000 3.569634 6.737334 2.880471 2.808650 4.107586 4.758265 1.465199 3.024360 3.804977 4.405063 1.530335 2.547267 0.000000 2.759508 4.569688 4.643332 3.211972 4.205984 5.505023 2.950811 3.822738 4.471652 5.883717 1.517552 2.540286 2.507604 0.000000 1.768404 4.008354 5.132615 3.480104 5.089876 6.059566 3.934974 4.951607 5.354598 6.936895 2.551196 3.806591 3.295923 1.401301 0.000000 4.032897 4.018659 5.035772 3.415930 3.504713 5.194697 3.231825 4.382896 5.252678 6.476195 2.547380 2.939459 3.388592 1.400088 2.382217 0.000000 5.003582 6.476908 1.380325 1.375720 2.363881 2.365118 1.335101 4.938597 5.998442 6.128204 3.490155 4.228949 2.398569 3.606038 4.277926 3.761626 0.000000 2.695203 2.720559 5.909130 3.939350 5.397148 6.342278 4.896779 6.211464 6.658685 8.256642 3.843771 4.952416 4.523571 2.451821 1.391197 2.781107 4.986293 0.000000 4.538223 2.730631 5.820649 3.877350 3.903895 5.503433 4.338389 5.758319 6.573813 7.865261 3.837584 4.307150 4.589343 2.445398 2.770966 1.391157 4.539532 2.422546 0.000000 6.310012 9.255386 5.450250 5.965966 5.870343 6.992396 3.775773 1.342906 2.208355 1.327838 3.464682 2.521463 3.483539 4.838937 6.013612 5.283806 5.047025 7.271409 6.667990 0.000000 3.990905 1.762843 6.203589 4.104071 4.856979 6.068017 5.042336 6.527827 7.164076 8.641582 4.323433 5.129590 5.035643 2.806856 2.385267 2.390940 5.081547 1.388737 1.388307 7.528962 0.000000 6.364536 6.791652 2.365806 2.383231 1.365410 1.365230 2.344896 5.747755 6.964906 6.856397 4.608824 4.990651 3.731045 4.571548 5.370603 4.263084 1.538951 5.859525 4.842311 5.688888 5.605295 0.000000 6.366602 10.121355 6.840230 7.270726 7.685665 8.740842 5.317607 2.093997 1.322087 1.361504 4.191696 3.498768 4.495388 5.625771 6.525206 6.385041 6.574501 7.862860 7.743416 2.098461 8.377534 7.488266 0.000000 2.651160 6.535742 4.928942 4.339447 5.604255 6.632780 3.348734 2.629912 2.779150 4.413086 1.092185 2.130667 2.105275 2.136326 2.687119 3.379254 4.338212 4.060259 4.552906 3.730737 4.801998 5.586056 3.877993 0.000000 5.246050 6.855748 4.859413 4.450871 3.965141 5.638454 2.620576 2.050740 3.308357 3.897730 2.192006 1.088559 2.790189 2.892686 4.278534 2.839444 3.854533 5.276810 4.171403 2.620752 5.208617 4.309588 4.126742 3.052449 0.000000 4.707995 6.641036 6.096214 5.369934 5.370226 7.066594 3.916087 2.076333 2.687787 4.214077 2.169891 1.089638 3.486279 2.724060 3.885699 2.964343 5.119911 4.898855 4.190038 3.266754 4.999451 5.812400 3.868436 2.513422 1.768109 0.000000 4.252288 7.813426 3.159169 3.706199 4.815847 5.329190 2.059330 2.694013 3.367272 3.578739 2.182103 2.783447 1.089516 3.465855 4.254787 4.346705 3.033126 5.543061 5.612410 2.856245 6.097849 4.276678 3.775555 2.456384 3.077488 3.799181 0.000000 3.004067 6.540886 2.672649 2.463997 4.476202 4.748074 2.101817 3.993858 4.578660 5.284562 2.171180 3.494013 1.088246 2.733056 3.049696 3.766066 2.465181 4.208694 4.758861 4.486610 4.921275 3.978039 5.269284 2.451228 3.806441 4.317842 1.772651 0.000000 4.908486 4.855021 5.082225 3.782181 3.128252 5.084778 3.067319 4.012002 5.057571 6.020821 2.754883 2.608343 3.506430 2.152492 3.372526 1.081653 3.761061 3.862403 2.124466 4.758233 3.361158 3.996801 6.093692 3.719061 2.158108 2.687194 4.318682 4.135852 0.000000 2.811400 2.866025 6.537949 4.599497 6.311937 7.036480 5.776859 7.088286 7.414294 9.081460 4.704969 5.903371 5.298867 3.427231 2.154401 3.862400 5.758398 1.081314 3.404583 8.166582 2.156095 6.690151 8.609126 4.752826 6.299827 5.837175 6.279792 4.817132 4.943693 0.000000 5.620098 2.878412 6.395434 4.503931 3.895816 5.643529 4.922722 6.377519 7.283358 8.446710 4.699303 4.928121 5.400593 3.421584 3.852968 2.152741 5.060082 3.403447 1.082028 7.198800 2.153389 5.042416 8.419460 5.491809 4.602741 4.762694 6.390880 5.655022 2.446614 4.300153 0.000000 6.742878 9.223409 5.025533 5.668989 5.200649 6.300948 3.411222 2.129033 3.234837 2.155122 3.767235 2.841057 3.548752 4.998317 6.256204 5.230543 4.595692 7.431599 6.574141 1.078633 7.544467 4.993150 3.156290 4.286142 2.511668 3.680455 3.015902 4.585808 4.570650 8.377618 6.994242 0.000000 7.089485 7.777754 2.683802 3.332301 2.015912 2.015147 2.637450 5.672603 6.934405 6.483765 5.002443 5.135377 4.056093 5.228479 6.168928 4.938123 2.190885 6.781385 5.661184 5.366924 6.536154 1.089573 7.288551 5.971768 4.358326 6.020398 4.354269 4.472657 4.482031 7.649813 5.811751 4.532663 0.000000 6.909895 10.945702 7.709832 8.187529 8.740506 9.733317 6.308900 3.134120 2.100484 2.152899 5.073421 4.486285 5.383732 6.485389 7.264825 7.324696 7.533602 8.608968 8.659097 3.140439 9.212628 8.506639 1.078823 4.593952 5.178247 4.748447 4.625576 6.052886 7.093390 9.282619 9.369839 4.169891 8.307306 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2484348 0.1566524 0.1183274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 605 605 605 605 605 MxSgAt= 34 MxSgA2= 34. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2351.7552482494 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 -0.0414831798 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2356.9409118250 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 -0.0419849775 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2354.9696442107 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 -0.0418638123 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2356.2226849526 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 -0.0419576132 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2356.6033954371 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 -0.0419609041 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2356.3713209173 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 -0.0419358554 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2356.2327684733 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 -0.0419382816 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2356.1131246040 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 -0.0419413845 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2356.1198146380 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 -0.0419420289 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2356.1452515648 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 -0.0419431691 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 1.05D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.03D-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= 603 602 602 603 603 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.23929327596 -2061.40312873364 -0.163835457683 -2061.64902813305 -0.245899399410 -2061.66193583300 -0.012907699946 -2061.66981401269 -0.007878179695 -2061.67019338860 -0.000379375912 -2061.67023370791 -0.000040319303 -2061.67023563000 -0.000001922091 -2061.67023588906 -0.000000259060 -2061.67023592780 -0.000000038743 -2061.67023592934 -0.000000001544 -2061.67023592964 -0.000000000291 -2061.67023592969 -0.000000000053 -2061.67023592984 -0.000000000154 -2061.67023593 14 2.056138000065e+03 -9.608154827195e+03 3.119313967762e+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. -3.14494867e-01 1.99753491e-01 -1.06369996e+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 -0.002641739 -0.006071037 -0.013603975 -0.001693936 0.015257985 0.000360571 0.009740946 -0.006498997 -0.009323542 -0.003889769 0.012489010 -0.006949596 -0.006407755 0.006237113 0.007235085 0.008812733 0.006848544 -0.002958194 0.003019250 -0.001005123 0.011033105 0.002942650 0.009971864 0.006272655 -0.013481309 0.001820675 -0.011817033 0.005948639 -0.014178098 0.002926849 -0.002716925 -0.000604324 -0.001452647 -0.001126709 0.006270036 0.004691338 -0.006138762 -0.007094116 -0.011798851 -0.000620322 -0.001840033 0.001047228 0.000915240 0.003272161 0.005177026 0.000140508 -0.001416596 0.005552718 -0.004363915 -0.005119834 0.005647666 -0.001406377 0.002816165 -0.004246418 0.001611216 0.001586086 0.004646989 0.009771501 0.007359766 0.010725479 0.001017925 -0.007578749 -0.000341061 0.001885759 -0.009039721 0.002914301 -0.005316920 -0.015745577 -0.008026925 0.000505858 -0.000167245 0.000559430 0.001656462 -0.000214555 -0.000813275 -0.001410178 0.000043322 -0.000504745 0.000432755 -0.000272143 0.002121593 0.002523150 0.002583918 0.002138891 0.000778358 -0.000750993 0.000014899 -0.000076937 0.000415671 -0.000557865 0.000064278 0.001049424 0.000699369 0.000095004 0.000897578 -0.000375947 -0.000317410 -0.000882147 -0.000647669 -0.000253264 -0.000440031 -0.000347449 0.015745577 0.005707350 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.67540678205 -2061.67540766485 -0.000000882795 -2061.67540766057 0.000000004274 -2061.67540767623 -0.000000015661 -2061.67540767666 -0.000000000431 -2061.67540767672 -0.000000000055 -2061.67540767680 -0.000000000083 -2061.67540767668 0.000000000125 -2061.67540768 8 2.055409761640e+03 -9.577752430808e+03 3.104554634821e+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) PT76520.500S Tue Aug 24 22:31:27 2021 -4.61726305e-01 3.17562786e-01 -1.13627836e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6754077 3.456E-9 1.095E-5 1.1460769,-15.5936215,14.4475447,-6.4239173,3.101721,2.0265139 C01 [X(C13H11Cl2F4N3O1)] -0.0049881 -0.305713 1.2295042 -0.000001088 -0.000009679 -0.000009892 -0.000004043 0.000006989 -0.000014069 -0.000011493 0.000006396 0.000016134 0.000011949 -0.000021405 0.000017126 0.000004285 -0.000000102 -0.000007987 0.000004803 0.000006304 -0.000002755 -0.000015391 -0.000009690 0.000009870 0.000016547 -0.000017896 0.000016867 0.000002993 -0.000015925 0.000009855 0.000000264 0.000010655 0.000011872 -0.000008513 0.000001746 0.000007737 0.000001244 0.000000057 -0.000013838 0.000013452 0.000001873 0.000009881 -0.000000391 -0.000007882 -0.000017667 0.000004042 -0.000001797 0.000018083 -0.000002869 -0.000000606 -0.000006657 0.000019913 0.000029354 -0.000036207 -0.000002986 0.000003765 -0.000018099 -0.000001549 0.000009370 -0.000008162 -0.000019916 0.000001536 -0.000013267 -0.000000717 -0.000024410 -0.000006432 -0.000018906 0.000004442 0.000001477 0.000016088 0.000030928 0.000016322 0.000000807 -0.000004838 0.000003421 -0.000001785 0.000002531 0.000002290 -0.000000063 0.000005151 0.000002249 0.000001249 -0.000003880 0.000004915 -0.000006155 -0.000007548 -0.000001232 -0.000001219 0.000003969 -0.000002009 0.000000912 -0.000008087 -0.000006684 -0.000004824 0.000002672 -0.000010112 0.000000709 0.000002240 0.000012197 -0.000000784 0.000006781 0.000003388 0.000003433 -0.000003013 0.000011381 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-DEPAZ10 PAULAPLA Optimization tetraconazole CONF209 water 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 CONF209 water 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/water/CONF209/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 1.7684 1.7628 1.3803 1.3757 1.3654 1.3652 1.4652 1.3351 1.3607 1.4583 1.3429 1.3221 1.3278 1.3615 1.5397 1.5303 1.5176 1.0922 1.0886 1.0896 1.0895 1.0882 1.4013 1.4001 1.3912 1.3912 1.0817 1.539 1.3887 1.0813 1.3883 1.082 1.0786 1.0896 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 34 117.786 121.9518 109.5313 128.3085 102.607 102.5667 112.1395 112.3817 106.8731 110.7184 105.5723 108.796 111.5744 106.3568 108.2905 111.8809 110.0512 108.5307 108.7569 106.5038 109.9206 111.6931 110.8927 108.9728 121.8127 121.589 116.5038 120.6149 116.5777 122.8043 122.3495 119.7511 117.8964 104.6969 112.2658 108.1492 112.8371 109.5771 109.1448 118.1922 120.7163 121.091 118.6817 120.505 120.8118 110.428 122.7201 126.8511 118.8861 119.6487 121.465 107.4998 108.8124 109.892 108.9064 109.8417 111.7819 114.8614 121.7307 123.4072 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -126.4048 113.0806 -4.8269 -63.6031 54.4238 176.5006 175.863 0.7012 -71.1288 166.6147 50.1367 103.0571 -19.1994 -135.6774 -0.7802 179.5216 -175.5475 4.7543 -0.4166 179.2933 0.4851 -179.8322 -0.0282 -179.7327 -63.1229 55.8991 176.6405 171.3846 -69.5934 51.148 52.108 171.13 -68.1286 -61.575 55.6813 177.4423 64.8234 -177.9203 -56.1593 -177.5949 -60.3386 61.4224 -150.9907 32.6671 82.7457 -93.5966 -32.8436 150.8142 2.1394 -177.1989 178.658 -0.6804 177.1542 -2.1993 0.6273 -178.7262 -178.9774 0.7757 0.3859 -179.861 -0.287 -179.8507 179.078 -0.4858 174.6918 57.7895 -63.7596 61.117 -55.7853 -177.3344 -62.9043 -179.8066 58.6442 179.8624 -0.008 0.1103 -179.7601 -179.9085 -0.0391 -0.3462 179.5232 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00256 0.00287 0.00372 0.00458 0.00520 0.00784 0.00819 0.01290 0.01428 0.01686 0.01731 0.02073 0.02282 0.02381 0.02448 0.02635 0.02930 0.03245 0.03720 0.04217 0.04316 0.04617 0.04766 0.05100 0.05562 0.05822 0.05897 0.06836 0.07279 0.07578 0.08422 0.09219 0.10084 0.10246 0.11153 0.11435 0.11930 0.11962 0.12510 0.12690 0.14068 0.14897 0.14910 0.15341 0.16621 0.17332 0.18282 0.18985 0.19362 0.19614 0.19692 0.20965 0.21237 0.21387 0.22212 0.22846 0.23247 0.24050 0.24782 0.24911 0.25187 0.25342 0.26075 0.27698 0.28486 0.29545 0.31178 0.32016 0.33040 0.33403 0.34051 0.34165 0.34451 0.34517 0.35068 0.35095 0.35148 0.35545 0.36298 0.36487 0.36775 0.37188 0.37433 0.37590 0.38015 0.39656 0.41618 0.42094 0.42816 0.44957 0.46405 0.48466 0.49601 0.50944 0.51772 0.54619 Angle between quadratic step and forces= 70.19 degrees. 1 2 0.00027440 0.00000006 0.00000004 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 3.34180 3.33129 2.60844 2.59973 2.58025 2.57991 2.76882 2.52297 2.57141 2.75570 2.53772 2.49838 2.50925 2.57287 2.90961 2.89191 2.86776 2.06393 2.05708 2.05912 2.05889 2.05649 2.64808 2.64578 2.62898 2.62890 2.04403 2.90820 2.62433 2.04339 2.62352 2.04474 2.03832 2.05900 2.03868 2.05575 2.12846 1.91168 2.23941 1.79083 1.79013 1.95720 1.96143 1.86529 1.93240 1.84258 1.89885 1.94734 1.85628 1.89003 1.95269 1.92076 1.89422 1.89817 1.85884 1.91848 1.94941 1.93544 1.90193 2.12603 2.12213 2.03338 2.10513 2.03466 2.14334 2.13540 2.09005 2.05768 1.82731 1.95941 1.88756 1.96938 1.91248 1.90494 2.06284 2.10690 2.11344 2.07139 2.10321 2.10856 1.92733 2.14187 2.21397 2.07495 2.08826 2.11996 1.87623 1.89914 1.91798 1.90078 1.91710 1.95096 2.00471 2.12460 2.15386 -2.20618 1.97363 -0.08424 -1.11008 0.94987 3.08052 3.06939 0.01224 -1.24143 2.90798 0.87505 1.79869 -0.33509 -2.36802 -0.01362 3.13324 -3.06388 0.08298 -0.00727 3.12926 0.00847 -3.13866 -0.00049 -3.13693 -1.10170 0.97562 3.08296 2.99123 -1.21463 0.89270 0.90946 2.98678 -1.18907 -1.07469 0.97182 3.09695 1.13138 -3.10529 -0.98016 -3.09962 -1.05311 1.07202 -2.63528 0.57015 1.44418 -1.63357 -0.57323 2.63220 0.03734 -3.09271 3.11817 -0.01188 3.09192 -0.03838 0.01095 -3.11936 -3.12374 0.01354 0.00674 -3.13917 -0.00501 -3.13899 3.12550 -0.00848 3.04895 1.00862 -1.11282 1.06669 -0.97364 -3.09507 -1.09789 -3.13822 1.02354 3.13919 -0.00014 0.00193 -3.13740 -3.14000 -0.00068 -0.00604 3.13327 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -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 0.00005 0.00006 -0.00009 -0.00011 -0.00004 0.00004 -0.00005 0.00009 0.00000 -0.00001 -0.00004 -0.00005 -0.00003 -0.00003 -0.00003 0.00002 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00003 -0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00002 -0.00001 -0.00004 0.00002 0.00002 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00004 0.00007 -0.00001 -0.00006 -0.00002 0.00004 -0.00002 -0.00002 -0.00001 -0.00003 0.00004 0.00000 0.00001 -0.00001 0.00006 -0.00001 0.00004 0.00000 0.00000 -0.00007 -0.00004 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00004 -0.00001 -0.00002 -0.00035 -0.00035 -0.00039 0.00017 0.00023 0.00018 -0.00028 0.00000 0.00017 0.00018 0.00020 -0.00018 -0.00017 -0.00015 -0.00002 0.00008 0.00029 0.00040 0.00002 -0.00002 0.00003 -0.00008 -0.00003 0.00001 0.00010 0.00007 0.00005 0.00015 0.00012 0.00010 0.00011 0.00008 0.00006 -0.00011 -0.00008 -0.00015 -0.00013 -0.00009 -0.00017 -0.00011 -0.00007 -0.00015 -0.00002 -0.00000 0.00001 0.00003 -0.00000 0.00002 0.00007 0.00005 0.00005 0.00003 -0.00002 -0.00002 -0.00000 -0.00000 -0.00006 -0.00005 -0.00004 -0.00004 -0.00002 -0.00004 -0.00002 -0.00004 -0.00009 -0.00009 -0.00007 -0.00018 -0.00018 -0.00016 -0.00013 -0.00013 -0.00011 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00004 0.00003 0.00005 0.00006 -0.00009 -0.00011 -0.00004 0.00004 -0.00005 0.00009 0.00000 -0.00001 -0.00004 -0.00005 -0.00003 -0.00003 -0.00003 0.00002 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00003 -0.00000 0.00001 -0.00002 -0.00003 -0.00002 0.00002 -0.00001 -0.00004 0.00002 0.00002 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00004 0.00007 -0.00001 -0.00006 -0.00002 0.00004 -0.00002 -0.00002 -0.00001 -0.00003 0.00004 0.00000 0.00001 -0.00001 0.00006 -0.00001 0.00004 0.00000 0.00000 -0.00007 -0.00004 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00004 -0.00001 -0.00002 -0.00035 -0.00035 -0.00039 0.00017 0.00023 0.00018 -0.00028 0.00000 0.00017 0.00018 0.00020 -0.00018 -0.00017 -0.00015 -0.00002 0.00008 0.00029 0.00040 0.00002 -0.00002 0.00003 -0.00008 -0.00003 0.00001 0.00010 0.00007 0.00005 0.00015 0.00012 0.00010 0.00011 0.00008 0.00006 -0.00011 -0.00008 -0.00015 -0.00013 -0.00009 -0.00017 -0.00011 -0.00007 -0.00015 -0.00002 -0.00000 0.00001 0.00003 -0.00000 0.00002 0.00007 0.00005 0.00005 0.00003 -0.00002 -0.00002 -0.00000 -0.00000 -0.00006 -0.00005 -0.00004 -0.00004 -0.00002 -0.00004 -0.00002 -0.00004 -0.00009 -0.00009 -0.00007 -0.00018 -0.00018 -0.00016 -0.00013 -0.00013 -0.00011 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00004 0.00003 3.34185 3.33135 2.60834 2.59962 2.58021 2.57995 2.76878 2.52307 2.57142 2.75569 2.53768 2.49833 2.50922 2.57284 2.90958 2.89194 2.86773 2.06393 2.05708 2.05912 2.05890 2.05649 2.64805 2.64579 2.62898 2.62891 2.04403 2.90818 2.62432 2.04337 2.62350 2.04473 2.03833 2.05899 2.03868 2.05575 2.12843 1.91168 2.23942 1.79081 1.79010 1.95718 1.96145 1.86528 1.93236 1.84260 1.89887 1.94732 1.85626 1.89007 1.95270 1.92077 1.89419 1.89815 1.85888 1.91855 1.94941 1.93538 1.90191 2.12607 2.12210 2.03336 2.10512 2.03463 2.14338 2.13541 2.09006 2.05767 1.82736 1.95939 1.88759 1.96938 1.91248 1.90486 2.06280 2.10692 2.11346 2.07137 2.10322 2.10857 1.92735 2.14188 2.21394 2.07494 2.08825 2.12000 1.87623 1.89914 1.91798 1.90077 1.91708 1.95098 2.00475 2.12459 2.15384 -2.20653 1.97328 -0.08463 -1.10992 0.95011 3.08070 3.06910 0.01224 -1.24126 2.90816 0.87525 1.79851 -0.33526 -2.36817 -0.01364 3.13332 -3.06359 0.08338 -0.00726 3.12924 0.00850 -3.13874 -0.00052 -3.13692 -1.10160 0.97569 3.08301 2.99137 -1.21452 0.89280 0.90956 2.98686 -1.18901 -1.07480 0.97174 3.09680 1.13125 -3.10539 -0.98033 -3.09972 -1.05318 1.07188 -2.63531 0.57014 1.44420 -1.63353 -0.57323 2.63222 0.03741 -3.09265 3.11822 -0.01184 3.09191 -0.03841 0.01095 -3.11937 -3.12380 0.01349 0.00669 -3.13920 -0.00503 -3.13902 3.12548 -0.00851 3.04886 1.00852 -1.11289 1.06652 -0.97382 -3.09523 -1.09802 -3.13835 1.02342 3.13920 -0.00012 0.00193 -3.13739 -3.13998 -0.00067 -0.00601 3.13330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.001281 0.000274 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.510559e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 1.7684 1.7628 1.3803 1.3757 1.3654 1.3652 1.4652 1.3351 1.3607 1.4583 1.3429 1.3221 1.3278 1.3615 1.5397 1.5303 1.5176 1.0922 1.0886 1.0896 1.0895 1.0882 1.4013 1.4001 1.3912 1.3912 1.0817 1.539 1.3887 1.0813 1.3883 1.082 1.0786 1.0896 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 117.786 121.9518 109.5313 128.3085 102.607 102.5667 112.1395 112.3817 106.8731 110.7184 105.5723 108.796 111.5744 106.3568 108.2905 111.8809 110.0512 108.5307 108.7569 106.5038 109.9206 111.6931 110.8927 108.9728 121.8127 121.589 116.5038 120.6149 116.5777 122.8043 122.3495 119.7511 117.8964 104.6969 112.2658 108.1492 112.8371 109.5771 109.1448 118.1922 120.7163 121.091 118.6817 120.505 120.8118 110.428 122.7201 126.8511 118.8861 119.6487 121.465 107.4998 108.8124 109.892 108.9064 109.8417 111.7819 114.8614 121.7307 123.4072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -126.4048 113.0806 -4.8269 -63.6031 54.4238 176.5006 175.863 0.7012 -71.1288 166.6147 50.1367 103.0571 -19.1994 -135.6774 -0.7802 179.5216 -175.5475 4.7543 -0.4166 179.2933 0.4851 -179.8322 -0.0282 -179.7327 -63.1229 55.8991 176.6405 171.3846 -69.5934 51.148 52.108 171.13 -68.1286 -61.575 55.6813 177.4423 64.8234 -177.9203 -56.1593 -177.5949 -60.3386 61.4224 -150.9907 32.6671 82.7457 -93.5966 -32.8436 150.8142 2.1394 -177.1989 178.658 -0.6804 177.1542 -2.1993 0.6273 -178.7262 -178.9774 0.7757 0.3859 -179.861 -0.287 -179.8507 179.078 -0.4858 174.6918 57.7895 -63.7596 61.117 -55.7853 -177.3344 -62.9043 -179.8066 58.6442 179.8624 -0.008 0.1103 -179.7601 -179.9085 -0.0391 -0.3462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2356.1452515648 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 -0.0419431691 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.400127 0.000000 5.453193 7.561967 0.000000 4.272699 5.385874 2.182073 0.000000 6.396836 5.950034 3.545593 2.772523 0.000000 6.990610 7.000916 2.719714 2.725863 2.202108 0.000000 4.661660 6.633418 2.254846 2.258497 2.760198 3.517007 0.000000 5.274775 8.262438 5.531578 5.583737 5.747375 7.048532 3.611717 0.000000 5.317024 8.891254 6.462273 6.512065 7.005679 8.221257 4.716415 1.360734 0.000000 6.960505 10.387974 6.330641 7.041711 7.144708 8.115301 4.906408 2.193468 2.261671 0.000000 3.110985 6.086126 4.288446 3.594139 4.544105 5.714512 2.435310 2.479594 3.137862 4.425468 0.000000 4.530421 6.845298 5.115833 4.652050 4.749049 6.268434 2.956423 1.458252 2.465419 3.611465 1.539699 0.000000 3.569634 6.737334 2.880471 2.808650 4.107586 4.758265 1.465199 3.024360 3.804977 4.405063 1.530335 2.547267 0.000000 2.759508 4.569688 4.643332 3.211972 4.205984 5.505023 2.950811 3.822738 4.471652 5.883717 1.517552 2.540286 2.507604 0.000000 1.768404 4.008354 5.132615 3.480104 5.089876 6.059566 3.934974 4.951607 5.354598 6.936895 2.551196 3.806591 3.295923 1.401301 0.000000 4.032897 4.018659 5.035772 3.415930 3.504713 5.194697 3.231825 4.382896 5.252678 6.476195 2.547380 2.939459 3.388592 1.400088 2.382217 0.000000 5.003582 6.476908 1.380325 1.375720 2.363881 2.365118 1.335101 4.938597 5.998442 6.128204 3.490155 4.228949 2.398569 3.606038 4.277926 3.761626 0.000000 2.695203 2.720559 5.909130 3.939350 5.397148 6.342278 4.896779 6.211464 6.658685 8.256642 3.843771 4.952416 4.523571 2.451821 1.391197 2.781107 4.986293 0.000000 4.538223 2.730631 5.820649 3.877350 3.903895 5.503433 4.338389 5.758319 6.573813 7.865261 3.837584 4.307150 4.589343 2.445398 2.770966 1.391157 4.539532 2.422546 0.000000 6.310012 9.255386 5.450250 5.965966 5.870343 6.992396 3.775773 1.342906 2.208355 1.327838 3.464682 2.521463 3.483539 4.838937 6.013612 5.283806 5.047025 7.271409 6.667990 0.000000 3.990905 1.762843 6.203589 4.104071 4.856979 6.068017 5.042336 6.527827 7.164076 8.641582 4.323433 5.129590 5.035643 2.806856 2.385267 2.390940 5.081547 1.388737 1.388307 7.528962 0.000000 6.364536 6.791652 2.365806 2.383231 1.365410 1.365230 2.344896 5.747755 6.964906 6.856397 4.608824 4.990651 3.731045 4.571548 5.370603 4.263084 1.538951 5.859525 4.842311 5.688888 5.605295 0.000000 6.366602 10.121355 6.840230 7.270726 7.685665 8.740842 5.317607 2.093997 1.322087 1.361504 4.191696 3.498768 4.495388 5.625771 6.525206 6.385041 6.574501 7.862860 7.743416 2.098461 8.377534 7.488266 0.000000 2.651160 6.535742 4.928942 4.339447 5.604255 6.632780 3.348734 2.629912 2.779150 4.413086 1.092185 2.130667 2.105275 2.136326 2.687119 3.379254 4.338212 4.060259 4.552906 3.730737 4.801998 5.586056 3.877993 0.000000 5.246050 6.855748 4.859413 4.450871 3.965141 5.638454 2.620576 2.050740 3.308357 3.897730 2.192006 1.088559 2.790189 2.892686 4.278534 2.839444 3.854533 5.276810 4.171403 2.620752 5.208617 4.309588 4.126742 3.052449 0.000000 4.707995 6.641036 6.096214 5.369934 5.370226 7.066594 3.916087 2.076333 2.687787 4.214077 2.169891 1.089638 3.486279 2.724060 3.885699 2.964343 5.119911 4.898855 4.190038 3.266754 4.999451 5.812400 3.868436 2.513422 1.768109 0.000000 4.252288 7.813426 3.159169 3.706199 4.815847 5.329190 2.059330 2.694013 3.367272 3.578739 2.182103 2.783447 1.089516 3.465855 4.254787 4.346705 3.033126 5.543061 5.612410 2.856245 6.097849 4.276678 3.775555 2.456384 3.077488 3.799181 0.000000 3.004067 6.540886 2.672649 2.463997 4.476202 4.748074 2.101817 3.993858 4.578660 5.284562 2.171180 3.494013 1.088246 2.733056 3.049696 3.766066 2.465181 4.208694 4.758861 4.486610 4.921275 3.978039 5.269284 2.451228 3.806441 4.317842 1.772651 0.000000 4.908486 4.855021 5.082225 3.782181 3.128252 5.084778 3.067319 4.012002 5.057571 6.020821 2.754883 2.608343 3.506430 2.152492 3.372526 1.081653 3.761061 3.862403 2.124466 4.758233 3.361158 3.996801 6.093692 3.719061 2.158108 2.687194 4.318682 4.135852 0.000000 2.811400 2.866025 6.537949 4.599497 6.311937 7.036480 5.776859 7.088286 7.414294 9.081460 4.704969 5.903371 5.298867 3.427231 2.154401 3.862400 5.758398 1.081314 3.404583 8.166582 2.156095 6.690151 8.609126 4.752826 6.299827 5.837175 6.279792 4.817132 4.943693 0.000000 5.620098 2.878412 6.395434 4.503931 3.895816 5.643529 4.922722 6.377519 7.283358 8.446710 4.699303 4.928121 5.400593 3.421584 3.852968 2.152741 5.060082 3.403447 1.082028 7.198800 2.153389 5.042416 8.419460 5.491809 4.602741 4.762694 6.390880 5.655022 2.446614 4.300153 0.000000 6.742878 9.223409 5.025533 5.668989 5.200649 6.300948 3.411222 2.129033 3.234837 2.155122 3.767235 2.841057 3.548752 4.998317 6.256204 5.230543 4.595692 7.431599 6.574141 1.078633 7.544467 4.993150 3.156290 4.286142 2.511668 3.680455 3.015902 4.585808 4.570650 8.377618 6.994242 0.000000 7.089485 7.777754 2.683802 3.332301 2.015912 2.015147 2.637450 5.672603 6.934405 6.483765 5.002443 5.135377 4.056093 5.228479 6.168928 4.938123 2.190885 6.781385 5.661184 5.366924 6.536154 1.089573 7.288551 5.971768 4.358326 6.020398 4.354269 4.472657 4.482031 7.649813 5.811751 4.532663 0.000000 6.909895 10.945702 7.709832 8.187529 8.740506 9.733317 6.308900 3.134120 2.100484 2.152899 5.073421 4.486285 5.383732 6.485389 7.264825 7.324696 7.533602 8.608968 8.659097 3.140439 9.212628 8.506639 1.078823 4.593952 5.178247 4.748447 4.625576 6.052886 7.093390 9.282619 9.369839 4.169891 8.307306 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2484348 0.1566524 0.1183274 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= 1.05D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.03D-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= 603 602 602 603 603 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67540767678 -2061.67540768 1 2.055409761764e+03 -9.577752433785e+03 3.104554637674e+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= 78.3553, EpsInf= 1.7778) 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= 790000000 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= 2.30D+02 7.10D+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= 4.36D+01 1.05D+00. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 3.35D-01 5.85D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 2.30D-03 3.54D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 7.88D-06 2.80D-04. 100 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 1.75D-08 1.09D-05. 50 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 2.61D-11 3.38D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 2.99D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 663 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.574 -7.939 236.870 -24.363 -34.349 256.498 350.003 -10.827 254.700 -25.941 -40.355 282.055 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT75294.500S Tue Aug 24 23:23:48 2021 -4.61725632e-01 3.17563166e-01 -1.13627874e+00 3.35573989e+02 -7.93939519e+00 2.36869524e+02 -2.43633609e+01 -3.43485329e+01 2.56498263e+02 -4.4322 -0.7370 -0.0007 -0.0006 0.0012 7.5668 19.0087 24.1742 31.0314 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 18.5761 23.9620 30.8690 35.5881 50.2355 52.8414 65.6366 81.4631 96.3730 140.0029 144.0417 162.3382 169.0804 198.4285 227.3860 235.5874 249.8189 287.8292 326.7465 361.2232 367.8758 389.1577 399.2881 409.0112 446.5365 458.4887 486.8024 521.7175 548.2782 571.2764 577.0888 620.4970 659.4452 665.9773 688.9453 697.2686 731.1436 758.7865 779.5767 805.2310 822.1588 840.0935 882.8303 882.9599 896.8986 903.2859 910.4817 929.9898 974.1120 987.7802 998.3112 1023.8366 1045.4205 1050.8584 1062.8202 1091.5594 1111.3413 1118.5657 1124.3542 1158.2128 1173.2403 1201.0765 1232.4640 1235.0969 1263.3335 1279.9473 1285.2990 1303.1075 1321.6601 1324.7493 1349.6507 1362.6761 1363.4201 1383.7970 1411.0976 1419.0958 1427.2615 1441.6089 1486.5838 1494.5256 1503.1729 1507.4235 1536.1357 1594.9195 1623.1441 3079.5073 3094.4846 3096.8219 3144.7066 3151.2733 3153.7372 3203.8038 3215.6937 3217.1691 3260.8026 3268.4434 11.1337 12.5315 10.3072 11.6353 8.7691 7.2386 8.3898 9.7448 6.1573 10.0096 8.9787 6.1778 6.3862 12.4850 9.7096 9.8554 7.8649 7.5938 5.1436 6.4190 5.5309 2.4914 10.3197 6.9587 3.8565 5.5843 4.9202 8.3011 10.9616 4.4192 9.7115 4.2198 3.6467 5.2252 3.7396 6.1126 4.8043 4.1619 5.2872 6.0336 3.7883 1.5860 1.4600 1.4346 3.5164 7.0011 1.4228 3.2856 1.4393 2.5716 6.7336 5.1503 3.9258 6.5694 3.1084 7.0828 3.0147 2.6860 2.1150 3.3867 1.6151 1.9202 2.5497 1.7602 2.0683 2.3192 3.0838 1.7121 1.4886 1.9053 2.2351 1.4022 1.1608 1.9100 2.4609 1.4876 1.7311 1.4101 3.2768 1.2356 1.3742 1.5372 3.1254 6.6548 6.1911 1.0809 1.0611 1.0611 1.0904 1.1102 1.1068 1.0894 1.0936 1.0949 1.0949 1.0984 0.0023 0.0042 0.0058 0.0087 0.0130 0.0119 0.0213 0.0381 0.0337 0.1156 0.1098 0.0959 0.1076 0.2896 0.2958 0.3223 0.2892 0.3707 0.3235 0.4935 0.4410 0.2223 0.9694 0.6859 0.4531 0.6916 0.6870 1.3312 1.9414 0.8497 1.9056 0.9572 0.9344 1.3654 1.0458 1.7510 1.5132 1.4118 1.8932 2.3050 1.5087 0.6595 0.6704 0.6590 1.6666 3.3657 0.6949 1.6743 0.8047 1.4783 3.9539 3.1808 2.5279 4.2743 2.0687 4.9722 2.1938 1.9801 1.5753 2.6767 1.3099 1.6321 2.2819 1.5820 1.9449 2.2386 3.0015 1.7129 1.5320 1.9701 2.3988 1.5340 1.2714 2.1549 2.8871 1.7650 2.0777 1.7266 4.2666 1.6261 1.8295 2.0580 4.3452 9.9738 9.6102 6.0394 5.9864 5.9959 6.3530 6.4955 6.4858 6.5882 6.6631 6.6771 6.8595 6.9136 1.0855 0.5204 4.3001 0.5124 2.2086 0.4157 1.5181 1.8348 0.3540 1.2803 0.6387 3.7295 0.1423 2.8510 11.8995 0.2355 1.0633 5.6923 10.8610 14.3478 10.0698 3.7945 8.2372 7.6017 6.8069 8.1526 13.4723 10.1570 4.0755 14.6246 5.6560 20.9883 26.7705 15.3060 31.1431 15.9858 45.1981 39.8280 100.3227 112.7300 26.4085 62.2830 28.5431 31.2612 18.6599 9.8005 10.6609 69.2286 13.6060 100.2628 424.6717 12.7346 87.3462 320.4340 63.2679 132.9821 127.6252 85.4740 113.5747 403.8720 12.5862 22.5529 45.6113 60.0666 157.4312 33.1310 54.2392 40.7450 49.1216 16.9887 46.9972 15.6923 1.8735 5.3201 21.6681 2.2192 11.4364 9.5555 13.2256 22.0622 48.9141 131.6482 99.1799 37.6300 54.0058 0.6207 29.7431 15.8564 6.8375 8.7312 3.3836 1.2584 1.7669 2.3854 1.6791 4.8968 -0.04 0.14 0.01 -0.06 0.17 -0.00 0.07 0.03 -0.03 0.00 -0.14 0.09 0.28 -0.16 0.07 0.29 -0.15 0.05 0.03 0.03 -0.02 -0.08 -0.06 -0.01 -0.01 -0.12 -0.05 -0.10 -0.18 0.05 -0.07 0.04 -0.03 -0.08 0.02 -0.03 -0.07 0.05 -0.05 -0.07 0.04 -0.03 -0.06 0.10 -0.01 -0.09 0.01 -0.05 0.08 -0.04 0.01 -0.06 0.14 -0.00 -0.09 0.05 -0.05 -0.13 -0.11 0.05 -0.07 0.11 -0.02 0.25 -0.09 0.01 -0.03 -0.19 -0.02 -0.07 0.04 -0.02 -0.13 0.04 -0.01 -0.05 0.04 -0.04 -0.08 0.10 -0.12 -0.13 0.03 -0.01 -0.10 -0.04 -0.07 -0.04 0.19 0.02 -0.10 0.02 -0.06 -0.18 -0.08 0.09 0.32 -0.02 -0.07 0.01 -0.24 -0.04 0.02 -0.10 -0.02 0.04 0.31 0.11 0.13 -0.13 0.02 0.04 -0.18 -0.13 -0.14 -0.15 -0.10 0.06 -0.17 -0.11 -0.05 -0.10 0.03 -0.03 0.05 0.01 -0.11 0.15 0.12 0.02 0.25 -0.05 -0.01 -0.10 0.00 -0.02 -0.08 0.01 -0.01 -0.11 0.03 -0.01 -0.07 -0.00 0.01 -0.03 0.00 -0.02 -0.03 0.01 0.02 -0.13 -0.03 0.02 0.08 0.03 -0.01 0.08 0.04 0.05 0.11 -0.09 0.01 0.14 0.06 -0.02 -0.13 -0.04 -0.08 0.26 0.08 -0.00 -0.11 -0.01 0.04 -0.11 -0.02 -0.09 -0.11 0.04 -0.01 -0.13 0.06 0.01 -0.12 0.01 -0.04 -0.06 -0.00 0.04 0.12 0.04 -0.02 0.12 0.05 0.13 0.06 -0.18 -0.03 -0.10 0.04 -0.13 0.36 0.14 -0.08 0.01 0.00 -0.01 -0.04 0.08 0.31 -0.07 0.13 0.13 -0.08 -0.25 -0.29 0.14 -0.14 0.11 -0.03 -0.06 -0.05 0.09 0.07 -0.00 0.01 -0.02 0.05 -0.09 -0.18 -0.03 -0.15 0.06 -0.01 0.07 0.00 -0.00 0.12 -0.00 -0.01 0.06 0.04 -0.02 0.05 0.02 -0.04 0.02 0.02 0.01 0.06 0.04 0.09 0.00 -0.00 -0.04 -0.01 0.04 0.01 0.03 0.05 -0.05 -0.03 0.12 -0.02 -0.00 0.06 -0.05 0.08 0.03 0.03 -0.19 -0.13 -0.03 0.06 -0.02 -0.04 0.17 0.06 0.05 0.17 -0.06 -0.01 0.04 0.05 -0.00 0.04 0.03 0.03 0.08 0.04 -0.06 -0.03 0.04 0.03 0.04 0.07 -0.10 0.04 0.26 -0.08 0.16 0.26 0.07 -0.29 -0.23 0.11 0.32 0.15 -0.01 -0.08 -0.12 0.05 -0.15 0.13 -0.01 -0.13 -0.03 -0.13 0.04 0.05 -0.00 -0.08 0.13 -0.06 -0.03 0.05 0.01 -0.01 -0.04 -0.03 0.05 0.02 -0.00 0.06 -0.23 0.01 -0.04 0.00 0.02 -0.06 -0.01 -0.05 -0.06 0.01 0.01 -0.01 0.00 0.05 0.13 0.05 -0.03 -0.14 -0.08 -0.02 -0.08 0.06 0.05 0.13 0.02 -0.03 -0.16 -0.11 0.03 0.00 -0.20 0.00 -0.03 -0.06 -0.05 -0.02 0.12 -0.04 0.09 -0.10 0.03 -0.06 -0.01 0.05 -0.07 -0.02 0.01 -0.08 0.02 -0.06 -0.09 -0.02 -0.08 -0.06 0.03 -0.05 -0.24 -0.12 0.08 0.23 0.07 -0.07 -0.27 -0.18 0.07 -0.04 -0.28 -0.06 0.03 0.21 -0.07 0.14 -0.08 -0.08 0.00 -0.03 -0.00 0.04 0.09 0.05 -0.16 -0.01 0.10 -0.02 -0.14 0.11 0.28 0.01 -0.06 0.12 0.18 0.11 -0.01 -0.16 -0.04 -0.07 0.00 0.01 0.01 0.25 -0.03 -0.05 0.02 -0.02 -0.02 -0.08 -0.05 -0.09 -0.06 0.01 0.03 -0.14 -0.03 -0.05 -0.06 -0.05 -0.02 -0.03 -0.01 -0.08 -0.07 0.07 -0.02 -0.07 -0.04 0.00 0.01 -0.00 -0.07 -0.03 -0.06 -0.10 -0.12 -0.02 -0.02 0.02 0.03 0.11 0.05 0.02 0.02 0.25 -0.03 0.03 -0.02 -0.07 -0.13 -0.11 -0.06 -0.13 -0.01 0.01 0.10 -0.18 -0.03 0.03 -0.12 -0.00 -0.11 -0.09 -0.05 0.03 0.04 0.02 -0.08 -0.03 -0.10 -0.17 -0.32 0.00 0.08 0.08 0.05 0.08 0.42 -0.02 0.10 0.01 0.03 0.03 0.08 -0.06 -0.08 -0.03 -0.01 -0.02 -0.02 0.04 0.01 0.02 -0.11 0.02 0.03 0.02 -0.07 -0.05 -0.01 0.04 -0.05 -0.04 -0.04 -0.25 0.09 0.13 0.34 0.00 -0.05 -0.09 -0.01 0.01 -0.09 0.02 -0.07 -0.06 0.00 -0.06 -0.08 -0.00 0.02 -0.02 0.01 -0.14 -0.10 -0.02 -0.05 -0.03 0.00 0.05 0.03 0.02 -0.12 -0.06 0.07 0.13 0.30 0.02 -0.02 0.00 -0.04 -0.03 -0.01 0.01 0.02 -0.01 -0.02 -0.07 -0.12 0.00 0.03 -0.06 -0.05 0.02 -0.12 0.03 -0.07 -0.03 0.04 -0.08 -0.07 0.02 -0.21 -0.15 -0.00 0.12 0.08 0.04 -0.18 -0.08 0.12 0.20 0.52 -0.05 -0.07 -0.04 -0.00 -0.01 -0.09 -0.07 0.06 -0.08 0.04 -0.09 0.05 -0.13 0.03 0.00 -0.15 -0.05 0.08 -0.20 -0.05 -0.04 0.20 -0.18 0.02 -0.11 0.04 -0.01 0.05 -0.00 -0.08 0.15 0.04 0.13 0.09 -0.00 0.16 0.02 0.04 -0.12 0.04 0.04 -0.13 -0.07 -0.01 -0.08 0.03 0.07 -0.07 -0.01 0.05 -0.05 0.08 0.08 -0.05 -0.10 0.01 0.03 -0.01 0.01 -0.01 0.08 0.04 -0.01 0.02 -0.02 -0.05 0.04 0.00 0.01 -0.00 0.00 0.05 0.17 0.04 0.26 0.03 0.00 -0.16 0.01 0.05 -0.12 0.06 0.05 -0.14 -0.09 -0.07 -0.12 -0.11 -0.02 -0.06 0.11 0.09 -0.06 -0.04 -0.01 0.00 0.12 0.04 0.01 -0.05 -0.05 -0.19 0.06 0.17 0.16 0.24 0.06 0.44 0.05 -0.05 0.04 -0.00 0.08 -0.00 -0.19 0.01 -0.08 0.04 0.18 0.16 -0.24 0.18 -0.12 0.31 -0.11 0.05 0.21 -0.04 -0.12 -0.03 -0.04 0.05 -0.12 -0.05 -0.06 -0.03 0.03 -0.04 -0.00 -0.04 0.04 -0.03 -0.10 0.06 0.08 0.04 -0.05 -0.01 -0.09 0.02 0.01 -0.06 0.02 -0.04 -0.12 -0.01 0.03 0.06 -0.00 0.01 -0.02 0.00 -0.04 -0.10 -0.03 0.01 -0.00 0.06 -0.01 -0.03 -0.01 0.05 0.13 0.07 -0.11 -0.01 -0.11 -0.02 0.02 0.12 -0.01 -0.15 -0.00 -0.06 -0.15 0.11 0.09 0.14 -0.06 0.07 0.04 -0.04 -0.06 -0.16 -0.02 0.03 0.02 0.01 -0.06 -0.11 -0.04 0.08 0.01 0.13 0.08 0.33 0.31 -0.16 0.00 -0.19 0.04 -0.02 0.05 -0.04 -0.05 -0.08 -0.02 -0.06 -0.06 -0.06 -0.09 -0.11 0.07 0.09 -0.02 0.04 -0.05 0.10 -0.07 0.02 -0.11 0.03 -0.11 -0.04 -0.08 -0.07 -0.08 0.10 0.10 0.08 -0.01 -0.01 0.05 0.04 -0.19 0.02 -0.11 0.05 -0.07 0.00 0.07 0.10 0.01 0.02 0.06 -0.00 0.18 0.14 -0.04 -0.03 -0.09 0.01 0.00 0.02 -0.01 0.20 0.12 0.13 -0.00 0.06 -0.01 0.07 0.04 0.03 0.02 -0.01 -0.03 0.05 -0.02 0.02 0.03 0.12 0.08 -0.28 -0.10 0.05 -0.28 0.16 -0.14 0.06 -0.17 -0.20 0.12 -0.02 -0.01 0.25 0.19 0.01 -0.07 -0.03 -0.02 0.27 0.15 0.23 -0.01 0.12 0.07 0.08 -0.01 -0.09 0.11 -0.04 -0.10 0.11 0.00 -0.06 -0.08 -0.05 -0.03 -0.19 0.03 0.22 0.11 0.17 -0.09 -0.09 -0.02 -0.07 0.04 -0.14 0.32 -0.20 -0.02 -0.01 -0.02 -0.07 0.01 -0.00 -0.01 0.01 0.01 0.03 -0.03 -0.07 -0.05 -0.01 -0.01 -0.06 0.05 -0.09 -0.02 -0.03 0.02 -0.02 -0.04 0.04 0.00 -0.01 0.20 0.07 0.14 -0.09 0.07 -0.04 0.06 0.02 0.00 0.28 0.12 -0.01 -0.01 -0.04 -0.03 0.13 0.05 -0.03 -0.09 0.01 0.02 0.01 0.04 -0.03 -0.11 -0.10 -0.01 0.02 -0.02 -0.00 0.02 -0.10 0.05 0.08 -0.09 -0.01 -0.17 0.02 -0.00 0.25 0.10 -0.05 0.01 0.00 0.03 0.38 0.18 -0.02 -0.02 -0.07 -0.12 -0.21 0.07 0.03 0.03 0.10 0.07 0.07 -0.10 0.14 -0.14 0.11 -0.04 -0.04 -0.03 -0.03 -0.03 -0.03 0.02 0.00 -0.01 0.00 -0.05 0.04 -0.03 -0.03 -0.03 -0.13 0.03 0.22 -0.20 -0.00 0.09 -0.21 -0.02 -0.07 0.04 -0.01 -0.04 -0.14 -0.02 0.07 0.06 -0.04 -0.01 0.07 0.06 -0.11 0.06 0.06 -0.09 0.13 0.13 -0.05 -0.03 -0.03 -0.03 0.06 0.06 -0.04 0.16 0.15 0.01 -0.15 0.01 0.12 0.13 0.07 0.00 0.00 -0.01 -0.01 -0.24 -0.03 -0.07 0.14 -0.04 -0.02 -0.18 -0.04 0.03 -0.24 -0.05 0.06 0.07 -0.08 0.07 0.12 -0.02 -0.05 0.15 0.16 -0.06 0.02 0.02 -0.03 0.20 0.19 0.05 -0.12 0.02 0.18 0.02 0.01 -0.02 -0.29 -0.05 -0.20 0.07 0.01 0.10 -0.02 0.02 -0.03 -0.11 -0.10 -0.12 -0.03 -0.05 -0.07 0.04 0.06 -0.06 -0.00 -0.10 0.10 0.01 -0.11 -0.09 0.01 0.20 0.02 0.15 0.13 0.01 -0.08 -0.08 -0.01 -0.01 -0.02 0.01 0.00 0.26 -0.00 0.04 -0.04 0.04 -0.01 -0.05 0.04 0.00 -0.08 0.03 -0.01 0.02 0.08 -0.04 -0.07 -0.10 -0.00 -0.09 -0.01 -0.01 0.06 0.07 -0.12 0.09 0.01 -0.01 -0.02 0.02 0.00 -0.03 -0.04 0.09 -0.04 -0.01 -0.08 -0.06 -0.08 -0.00 0.40 0.20 -0.02 0.40 -0.20 0.06 -0.02 0.10 0.11 0.01 -0.01 -0.01 0.07 0.11 0.00 -0.13 -0.04 -0.02 0.15 0.11 -0.25 0.12 0.02 0.03 0.02 -0.03 0.17 -0.14 -0.01 -0.02 -0.16 -0.05 -0.02 -0.09 -0.06 -0.03 -0.03 -0.03 0.00 -0.00 -0.02 0.01 0.02 -0.02 0.00 -0.02 0.02 0.01 -0.03 -0.02 0.00 0.05 0.01 0.03 0.03 0.00 -0.02 -0.02 -0.00 -0.00 -0.00 0.01 0.00 0.06 0.00 0.00 -0.01 0.01 0.01 0.04 0.04 0.04 0.21 0.13 -0.02 -0.08 -0.02 -0.00 -0.02 -0.03 0.07 0.41 0.22 -0.02 -0.08 -0.02 -0.03 0.02 0.01 0.03 0.18 0.10 0.00 -0.01 -0.01 0.02 -0.01 -0.00 -0.01 -0.02 -0.02 -0.00 0.09 0.05 -0.00 0.09 -0.05 0.00 0.01 0.01 0.01 0.00 0.00 -0.04 -0.24 -0.10 0.09 0.55 0.29 -0.06 -0.29 -0.13 -0.06 0.03 0.01 0.01 0.00 -0.01 0.04 -0.03 -0.01 0.39 -0.11 0.09 -0.03 -0.09 0.18 0.04 0.00 0.06 0.02 0.01 0.06 -0.03 -0.03 0.03 0.00 0.09 -0.09 0.04 0.06 -0.02 -0.12 -0.01 -0.25 -0.05 0.01 -0.12 -0.06 0.01 0.12 -0.12 0.03 -0.09 -0.09 0.04 -0.16 -0.14 0.05 -0.12 -0.09 -0.00 -0.01 -0.03 0.02 -0.02 -0.06 0.01 -0.01 0.04 0.03 0.05 -0.05 0.06 -0.07 -0.06 0.05 -0.04 -0.14 -0.01 -0.12 -0.05 0.05 -0.05 0.01 0.02 0.02 -0.01 0.02 0.11 -0.15 0.05 -0.08 -0.08 0.06 -0.12 -0.03 0.06 -0.17 -0.16 0.12 -0.25 -0.25 -0.02 -0.04 -0.07 0.01 -0.00 -0.03 0.07 -0.09 -0.09 0.07 -0.05 -0.21 -0.02 -0.18 -0.02 -0.03 0.03 0.06 0.03 0.27 0.00 0.03 0.01 -0.04 -0.04 0.01 0.15 0.35 -0.15 -0.03 -0.09 0.14 0.04 0.27 -0.18 -0.07 -0.06 0.11 -0.03 -0.10 0.20 -0.03 -0.06 -0.10 -0.03 -0.03 -0.04 0.01 0.02 0.03 -0.02 -0.14 -0.04 -0.02 -0.03 -0.05 0.09 -0.21 0.13 -0.03 -0.12 -0.07 -0.02 -0.04 -0.03 -0.03 -0.02 -0.02 0.06 -0.06 -0.01 -0.01 0.05 0.01 -0.01 0.11 0.03 -0.00 -0.03 -0.06 -0.02 0.08 0.03 0.01 -0.06 -0.04 -0.00 0.02 0.04 -0.02 -0.19 -0.11 -0.01 0.02 0.02 0.01 0.02 -0.12 0.13 -0.24 0.28 0.23 -0.29 0.04 -0.04 -0.03 -0.02 -0.00 0.07 0.01 0.00 0.17 0.07 0.00 -0.05 -0.10 -0.05 -0.09 0.08 0.00 0.05 0.11 0.07 0.03 -0.11 -0.17 -0.07 0.23 -0.05 -0.05 -0.05 0.04 0.06 -0.06 0.02 -0.01 -0.02 -0.01 -0.09 0.07 0.02 -0.08 0.02 0.14 -0.01 0.13 0.11 -0.01 0.06 0.14 0.00 -0.08 0.03 0.02 0.12 0.10 -0.02 0.14 0.06 -0.01 0.13 -0.04 0.11 -0.04 -0.05 0.09 -0.08 -0.14 0.08 -0.10 -0.02 -0.03 -0.04 -0.11 0.08 -0.15 -0.15 0.03 -0.19 0.18 -0.00 0.05 -0.17 0.05 -0.16 -0.01 -0.03 -0.02 0.09 -0.00 -0.07 0.10 -0.02 0.11 0.11 -0.04 0.11 0.12 -0.03 0.17 0.08 0.01 0.22 0.15 0.03 0.08 -0.18 0.08 -0.07 -0.06 0.09 -0.18 -0.17 -0.02 -0.22 0.24 -0.00 0.09 0.01 0.00 -0.04 0.04 0.00 -0.16 0.00 0.01 0.03 -0.02 -0.02 -0.02 -0.02 0.03 0.05 0.09 0.32 -0.28 0.04 -0.13 0.13 0.09 -0.12 0.12 -0.08 0.01 0.08 -0.04 -0.06 -0.11 -0.05 -0.03 -0.05 -0.00 0.02 0.04 -0.01 -0.08 -0.05 -0.03 -0.03 -0.06 0.16 -0.10 0.07 -0.02 -0.12 -0.06 -0.01 -0.05 -0.01 -0.01 -0.04 -0.01 -0.11 0.11 -0.03 -0.00 0.03 0.03 0.01 0.09 0.06 -0.02 -0.03 -0.07 0.00 0.07 0.05 -0.03 0.07 -0.01 -0.02 0.02 0.05 -0.04 -0.07 -0.06 -0.03 -0.00 -0.02 0.00 -0.00 -0.08 0.21 -0.16 0.34 0.39 -0.14 -0.08 -0.01 -0.05 -0.02 0.00 0.05 0.04 0.03 0.16 0.10 -0.02 -0.05 -0.11 0.12 0.24 -0.16 -0.01 0.05 0.12 -0.02 -0.00 -0.05 0.12 0.03 0.00 0.02 0.02 -0.07 0.14 0.15 -0.02 0.01 -0.00 -0.07 -0.09 -0.17 0.14 0.05 -0.10 0.07 -0.07 -0.05 -0.15 -0.07 -0.02 -0.08 -0.03 0.02 0.07 -0.06 0.08 0.12 -0.01 0.05 0.05 -0.20 0.04 0.12 0.01 0.22 0.12 0.03 0.12 0.03 0.03 0.11 0.07 0.02 -0.05 -0.03 0.03 -0.04 -0.03 0.01 -0.17 -0.06 -0.07 -0.03 -0.08 0.05 -0.16 -0.08 -0.04 -0.10 -0.05 -0.03 0.02 0.07 0.02 0.00 0.06 -0.01 0.07 0.08 0.12 0.08 0.06 -0.24 0.12 -0.11 -0.37 0.05 0.23 0.07 0.16 0.08 -0.01 -0.08 -0.02 -0.04 -0.29 -0.13 -0.08 -0.04 -0.12 -0.03 -0.08 -0.05 -0.01 0.05 0.16 -0.02 0.02 -0.04 0.04 -0.01 0.01 -0.11 -0.15 0.03 -0.08 -0.09 0.00 0.07 0.08 -0.02 0.09 0.10 -0.14 -0.05 -0.02 0.03 -0.05 -0.09 -0.16 -0.07 -0.06 -0.08 0.01 0.03 0.06 -0.01 0.02 0.13 0.00 0.07 0.09 0.16 0.00 0.20 -0.01 0.02 0.03 0.02 0.02 -0.00 -0.02 0.02 0.03 -0.03 -0.01 -0.00 0.02 0.01 -0.01 -0.02 -0.02 -0.01 -0.03 -0.06 -0.10 0.01 -0.01 -0.03 0.05 0.05 -0.01 -0.02 0.03 0.07 0.00 -0.00 0.10 -0.02 0.15 0.20 0.18 0.17 0.02 0.23 -0.01 0.50 0.44 0.02 0.03 -0.02 0.04 0.04 0.02 0.02 -0.01 -0.05 -0.03 -0.03 -0.02 -0.08 -0.16 0.04 0.04 -0.00 -0.02 0.09 0.18 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.06 0.11 -0.12 -0.03 -0.15 -0.01 -0.17 -0.18 0.09 -0.12 -0.02 0.16 0.13 0.05 -0.17 -0.03 -0.05 -0.07 -0.05 -0.04 -0.04 0.01 0.02 0.03 0.03 0.11 0.05 0.01 0.06 0.06 0.25 0.18 -0.02 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.06 0.01 -0.05 0.00 0.01 0.01 0.00 0.01 0.00 -0.01 -0.04 -0.06 -0.00 0.01 0.01 -0.04 -0.03 0.07 -0.02 0.02 0.03 -0.01 0.18 0.13 -0.04 0.07 0.06 0.12 0.08 0.06 0.31 0.22 0.25 0.48 0.20 -0.16 0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 -0.05 -0.09 -0.06 -0.05 0.09 -0.02 0.05 0.09 -0.03 0.05 -0.08 0.14 -0.06 0.01 0.01 0.02 -0.01 0.01 -0.00 -0.01 -0.02 -0.02 0.02 0.00 0.01 0.01 0.02 0.00 -0.02 0.01 0.06 -0.04 0.07 0.05 -0.04 0.01 -0.02 0.01 -0.09 -0.04 0.18 0.01 -0.04 0.12 -0.13 0.08 0.03 -0.10 -0.18 0.04 0.02 -0.11 -0.06 -0.14 -0.21 0.00 0.00 0.01 -0.00 0.04 0.02 -0.08 -0.08 0.13 0.05 -0.02 0.04 -0.02 0.06 0.19 -0.01 -0.00 0.01 0.01 0.06 -0.01 0.00 -0.16 0.03 0.24 0.16 -0.08 0.10 0.01 -0.09 0.20 -0.17 0.13 -0.17 -0.30 0.15 0.13 -0.17 -0.32 -0.04 0.05 -0.01 -0.11 -0.19 0.26 0.05 -0.07 0.05 -0.02 -0.00 0.02 0.02 0.10 -0.05 0.02 0.00 -0.01 0.02 0.02 -0.01 -0.01 -0.00 -0.01 0.00 0.01 0.01 0.01 0.01 0.00 -0.02 -0.01 -0.01 0.00 -0.00 0.01 -0.00 0.02 -0.12 0.05 -0.07 -0.09 0.06 0.07 0.05 -0.03 -0.01 0.03 -0.03 -0.01 0.19 -0.01 -0.06 0.02 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 -0.01 -0.01 -0.06 -0.03 0.00 -0.00 0.00 -0.01 -0.01 -0.02 0.01 0.04 0.01 0.11 -0.08 0.02 0.01 0.05 0.02 -0.00 -0.01 -0.01 -0.05 0.03 -0.01 -0.06 0.00 -0.08 -0.24 0.44 0.29 0.17 0.47 -0.34 -0.09 0.03 -0.12 -0.15 0.03 0.04 -0.02 -0.12 -0.07 -0.02 -0.04 -0.03 0.00 0.07 0.02 0.22 -0.10 0.02 -0.00 -0.01 -0.01 -0.13 0.11 -0.03 -0.16 -0.11 0.29 0.21 -0.03 0.03 0.00 0.02 -0.02 -0.01 -0.02 -0.02 -0.01 -0.01 0.03 0.02 0.03 -0.01 0.01 -0.02 -0.00 0.01 0.01 0.03 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.00 -0.02 -0.07 -0.01 -0.03 -0.06 0.06 -0.05 -0.02 -0.01 0.03 0.02 -0.04 0.01 0.06 -0.05 0.13 0.01 -0.00 -0.00 -0.00 -0.04 0.14 -0.22 -0.08 0.09 -0.29 0.01 0.01 0.02 -0.02 0.06 -0.32 0.00 0.02 0.02 0.01 -0.00 -0.01 0.01 -0.04 -0.08 -0.02 -0.05 -0.09 -0.06 -0.05 -0.04 0.08 -0.05 0.09 0.15 -0.10 -0.07 -0.16 0.20 0.14 0.10 0.21 -0.29 -0.23 0.12 -0.35 0.02 0.01 0.03 0.00 0.02 0.03 0.00 -0.01 -0.03 0.01 0.03 -0.06 -0.01 0.01 0.02 -0.05 0.15 -0.16 0.03 -0.10 -0.17 -0.09 -0.04 0.21 0.12 0.20 -0.04 0.08 -0.16 0.02 0.00 -0.01 0.02 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.02 -0.15 0.00 -0.00 0.05 -0.02 -0.12 -0.17 0.01 0.01 -0.00 0.05 0.04 0.01 0.02 -0.01 0.10 0.10 0.01 -0.03 -0.01 0.04 0.02 0.03 -0.04 -0.07 0.00 0.02 -0.01 0.02 -0.01 -0.09 -0.04 0.02 0.11 0.14 -0.01 0.01 -0.00 -0.01 -0.23 -0.10 -0.04 0.19 0.19 0.01 0.19 -0.23 -0.16 -0.10 -0.22 -0.30 -0.16 0.13 -0.00 0.20 0.16 0.06 0.10 0.06 -0.06 -0.09 -0.02 0.03 -0.01 0.02 0.03 0.15 0.20 -0.03 0.01 -0.02 0.01 0.04 -0.06 0.04 -0.00 0.01 0.06 -0.02 0.07 -0.05 0.04 0.05 0.02 -0.00 -0.04 -0.02 -0.04 0.01 -0.01 0.04 -0.06 0.01 -0.01 0.02 0.00 -0.01 0.02 0.02 0.00 -0.01 -0.04 -0.05 -0.01 -0.01 0.03 -0.03 0.04 0.01 -0.07 -0.05 -0.15 0.02 0.01 -0.17 -0.05 -0.05 0.16 0.19 -0.02 0.03 -0.00 0.06 0.14 0.07 -0.10 -0.10 -0.00 0.03 -0.01 0.01 -0.02 -0.10 -0.06 -0.01 -0.00 -0.04 0.00 0.00 -0.01 -0.14 0.01 0.01 -0.04 0.10 0.07 -0.00 0.10 -0.13 0.06 0.02 -0.01 0.09 0.02 -0.11 -0.02 0.47 0.37 0.12 0.47 0.22 -0.17 -0.09 -0.03 0.05 -0.01 0.02 0.00 0.00 -0.07 -0.01 0.01 -0.02 0.07 -0.01 0.00 0.14 0.01 -0.06 -0.05 0.00 -0.05 0.03 -0.03 -0.03 -0.01 -0.00 0.01 0.01 0.02 -0.00 0.01 -0.02 0.05 0.03 -0.00 0.05 0.07 0.00 0.05 0.06 -0.01 -0.04 -0.18 0.07 -0.05 -0.07 -0.05 -0.05 0.02 0.02 0.09 -0.22 0.06 -0.09 -0.24 0.05 -0.09 -0.05 0.05 -0.03 0.02 -0.02 0.00 -0.21 0.03 0.06 -0.01 -0.07 0.12 0.08 0.01 0.04 0.01 -0.07 0.12 0.01 -0.01 0.02 0.05 -0.01 -0.04 -0.15 0.05 -0.05 -0.04 -0.16 -0.21 -0.08 -0.17 0.12 0.09 0.11 0.36 0.26 -0.11 -0.06 0.09 0.11 -0.10 -0.37 0.04 0.20 0.03 -0.09 0.13 0.13 0.01 0.08 -0.00 -0.02 0.04 0.03 -0.01 -0.10 0.01 0.01 -0.08 0.05 -0.00 0.01 0.08 0.01 0.06 -0.08 0.03 0.03 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.02 -0.02 -0.07 0.01 -0.00 0.03 0.01 -0.00 0.04 0.01 -0.00 -0.02 -0.06 -0.06 -0.08 -0.03 -0.01 -0.12 0.09 -0.06 -0.06 -0.03 0.06 0.16 0.08 0.28 0.18 -0.13 -0.10 0.10 -0.04 0.02 -0.02 0.01 -0.12 -0.05 -0.12 0.05 0.10 0.02 0.00 0.03 -0.02 -0.07 -0.05 -0.02 0.02 -0.02 -0.00 -0.00 -0.02 -0.13 -0.05 -0.11 -0.08 0.03 -0.08 -0.07 0.02 -0.19 0.15 -0.01 0.18 0.30 -0.12 -0.19 -0.19 -0.29 0.02 -0.02 -0.39 -0.20 -0.21 0.13 0.09 0.04 0.00 0.05 0.01 0.05 -0.05 -0.02 -0.00 -0.04 -0.00 0.02 -0.04 -0.01 -0.01 0.02 -0.23 -0.04 -0.15 0.27 -0.07 -0.02 -0.04 -0.04 -0.09 -0.03 0.06 0.06 -0.18 0.21 0.20 0.00 -0.01 0.02 -0.01 -0.01 0.04 -0.01 -0.00 -0.01 0.01 0.12 -0.13 -0.01 -0.01 -0.18 0.03 0.06 -0.01 0.03 -0.06 0.11 0.11 -0.05 0.07 -0.06 -0.06 0.13 0.15 -0.05 0.06 0.11 -0.01 -0.01 -0.09 0.01 0.01 0.01 -0.01 0.03 -0.00 0.03 -0.05 0.11 -0.10 0.05 -0.02 -0.00 -0.01 -0.14 0.17 -0.13 -0.10 -0.10 -0.34 -0.06 -0.11 -0.04 0.06 -0.06 0.17 0.15 -0.06 -0.09 -0.13 -0.06 0.19 0.18 0.00 -0.07 -0.19 0.05 -0.02 0.02 -0.00 0.05 0.02 -0.20 0.15 -0.04 -0.00 -0.04 -0.00 -0.01 0.01 0.01 0.01 -0.01 0.20 -0.20 -0.19 0.00 0.15 0.22 -0.13 -0.20 -0.12 0.05 0.29 0.22 -0.27 0.04 -0.05 -0.00 0.01 -0.01 0.01 0.01 -0.02 0.00 -0.00 0.01 -0.01 -0.14 0.06 0.00 -0.01 0.09 -0.07 -0.12 0.04 -0.02 -0.00 -0.06 -0.03 0.07 -0.00 0.02 0.02 -0.06 0.02 -0.03 -0.17 -0.04 0.01 0.01 0.04 0.02 0.01 -0.01 0.01 -0.02 -0.01 -0.07 -0.01 0.19 0.12 -0.05 0.02 0.00 0.01 0.08 -0.18 0.04 0.06 0.09 0.25 0.01 0.09 -0.06 -0.06 -0.23 0.13 0.02 0.02 -0.01 0.05 0.03 -0.08 -0.07 0.02 0.04 0.09 0.06 0.05 -0.02 0.01 -0.03 0.28 0.24 -0.07 0.03 -0.00 0.02 0.00 0.02 -0.00 -0.00 -0.02 -0.00 0.08 -0.03 -0.05 -0.04 0.04 0.04 -0.01 0.00 0.05 0.02 0.01 -0.01 -0.02 -0.06 -0.03 0.00 -0.01 0.00 -0.01 -0.00 0.03 -0.01 -0.00 -0.01 -0.01 0.07 -0.05 -0.00 0.00 -0.10 -0.01 -0.03 0.05 0.03 0.15 0.12 0.00 -0.20 -0.06 -0.01 0.04 0.08 -0.03 -0.02 -0.05 0.02 -0.08 -0.04 -0.06 -0.13 -0.06 0.00 -0.00 0.02 0.05 0.32 0.14 -0.02 0.03 0.00 -0.02 -0.00 -0.01 -0.00 -0.00 -0.14 -0.05 -0.06 -0.21 -0.01 -0.07 -0.01 0.03 -0.01 0.19 0.13 -0.07 -0.04 -0.06 -0.12 0.01 0.01 -0.27 -0.15 -0.16 -0.58 -0.30 0.01 0.00 0.04 -0.00 0.06 0.01 -0.02 -0.00 -0.02 -0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.06 -0.24 0.13 0.10 0.14 0.02 0.18 0.33 0.02 -0.17 -0.22 -0.25 0.07 -0.11 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 0.00 0.01 0.01 0.00 0.03 0.00 0.01 0.06 0.01 0.04 -0.06 -0.01 -0.04 -0.03 0.00 0.04 0.01 -0.00 -0.01 -0.02 0.02 -0.14 -0.06 -0.00 0.02 0.01 0.01 0.03 0.02 -0.00 -0.00 -0.01 -0.01 -0.08 -0.03 -0.18 -0.09 0.17 0.01 0.00 0.00 0.01 0.04 0.09 0.02 0.04 0.10 0.02 0.04 0.02 0.05 -0.09 0.17 0.20 0.16 -0.17 0.01 0.03 -0.00 0.00 0.08 0.04 0.04 0.15 0.08 -0.01 -0.01 -0.03 -0.31 -0.18 0.36 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.06 0.01 0.01 0.07 -0.05 -0.05 -0.08 0.01 0.02 -0.01 -0.00 0.03 0.02 0.01 0.00 0.05 -0.10 0.03 -0.02 -0.03 -0.05 0.02 0.00 0.08 0.01 -0.01 -0.04 -0.11 0.18 -0.03 -0.05 0.02 -0.13 -0.08 0.08 0.18 -0.01 -0.06 0.03 0.05 -0.04 0.01 0.11 -0.12 0.05 -0.04 0.00 -0.05 0.07 0.08 -0.03 0.11 0.07 -0.01 0.04 0.00 0.07 0.06 -0.10 -0.12 -0.03 0.05 -0.03 -0.01 -0.00 -0.02 -0.20 0.12 -0.15 -0.09 -0.16 -0.40 -0.01 -0.16 0.15 -0.06 0.18 0.25 0.01 -0.02 0.12 0.11 -0.03 0.10 0.14 0.27 0.03 0.08 0.33 0.09 0.09 0.03 0.18 0.01 0.11 -0.05 -0.03 -0.00 -0.06 0.00 0.00 -0.00 0.02 -0.00 0.00 0.02 -0.02 -0.03 -0.03 0.00 0.01 -0.00 -0.00 0.01 0.01 0.00 0.00 0.02 -0.04 0.04 0.05 0.07 0.25 -0.02 -0.05 -0.13 0.06 0.05 0.16 0.05 0.10 -0.06 -0.03 0.03 -0.02 -0.01 0.00 0.03 0.02 0.01 0.00 0.01 -0.04 -0.00 -0.06 -0.02 -0.02 -0.01 0.00 -0.02 0.03 0.01 0.04 -0.05 0.03 0.03 -0.03 -0.06 -0.20 -0.04 -0.04 -0.01 -0.01 0.02 -0.02 0.00 -0.01 -0.03 0.03 0.07 -0.11 -0.11 -0.08 -0.20 -0.14 -0.10 0.11 -0.03 -0.02 -0.04 -0.07 -0.03 0.07 -0.08 -0.00 0.00 0.05 0.09 0.08 -0.03 0.10 0.07 -0.14 -0.23 -0.72 0.01 0.05 -0.03 -0.03 -0.03 -0.14 -0.00 0.01 -0.02 -0.07 0.01 0.00 -0.03 0.04 0.04 0.04 -0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.00 -0.03 0.04 -0.05 -0.02 0.03 0.12 0.04 -0.02 -0.06 0.08 0.02 0.06 -0.17 -0.12 0.03 -0.15 -0.02 0.06 -0.01 0.00 -0.04 -0.08 -0.06 0.06 -0.05 0.07 0.05 0.23 -0.04 0.19 0.01 -0.01 0.03 -0.08 0.03 -0.16 0.19 -0.05 -0.08 0.02 -0.00 -0.10 0.14 0.09 -0.04 0.02 -0.03 0.02 0.06 -0.01 -0.04 -0.18 -0.06 0.10 -0.09 0.07 0.21 -0.19 0.06 -0.08 0.05 0.11 0.19 0.17 -0.03 -0.16 0.23 -0.08 0.16 -0.12 -0.14 -0.24 0.04 -0.17 -0.21 0.01 -0.09 -0.33 -0.00 -0.07 0.04 0.04 -0.01 -0.10 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.03 -0.13 0.04 0.08 0.24 0.03 0.07 0.23 0.00 -0.02 0.02 0.06 -0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.03 -0.07 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.09 -0.08 -0.24 0.01 -0.02 0.03 0.07 0.03 0.05 0.14 0.03 -0.04 0.01 -0.01 -0.00 0.01 0.02 -0.00 0.01 0.01 -0.01 -0.02 -0.01 0.00 0.01 -0.01 -0.00 -0.11 -0.06 -0.21 -0.00 -0.01 0.01 -0.21 -0.25 -0.76 -0.03 -0.03 0.07 -0.03 -0.00 0.02 -0.01 0.02 0.02 0.02 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.04 -0.08 -0.02 -0.00 0.08 -0.00 0.02 0.09 0.01 -0.01 -0.18 -0.05 0.02 -0.27 -0.02 0.03 -0.05 0.04 0.04 -0.01 0.01 -0.13 0.24 0.07 -0.12 -0.11 0.15 -0.17 0.00 -0.00 0.01 0.30 -0.11 0.08 -0.06 -0.04 0.04 0.05 0.04 -0.02 0.07 0.01 0.04 0.01 -0.02 0.01 0.09 -0.01 -0.05 -0.11 -0.04 0.07 -0.25 0.01 0.09 -0.27 0.03 -0.05 0.01 0.19 0.25 0.14 0.00 -0.08 -0.05 0.16 -0.23 0.30 -0.18 0.04 0.07 -0.15 0.05 0.14 0.01 -0.03 -0.00 -0.03 0.02 0.07 -0.00 -0.11 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.10 0.11 0.04 0.05 -0.03 0.00 0.00 -0.06 0.01 0.07 0.00 -0.08 -0.06 -0.18 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.00 0.01 0.01 0.00 -0.01 -0.04 -0.05 -0.01 0.03 0.24 0.12 -0.02 -0.18 -0.09 -0.01 -0.09 -0.03 -0.04 -0.11 0.04 0.02 0.07 0.02 0.02 0.10 0.06 -0.00 -0.00 -0.00 -0.01 -0.11 -0.06 0.10 -0.14 0.12 -0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 0.02 0.02 0.02 0.02 -0.02 0.04 -0.00 0.31 0.27 0.02 -0.20 -0.05 -0.38 -0.20 0.07 0.38 0.18 -0.00 0.09 0.05 -0.01 -0.00 -0.01 0.02 -0.22 0.21 -0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.06 -0.06 0.03 -0.08 0.04 0.00 -0.00 0.05 -0.02 -0.07 0.00 0.05 0.10 0.10 -0.05 -0.01 -0.02 0.04 0.01 0.01 0.03 0.00 -0.01 -0.01 -0.11 -0.00 -0.13 -0.06 0.04 0.04 -0.04 -0.05 0.03 0.20 0.11 -0.03 -0.13 -0.05 0.01 -0.04 0.01 0.03 0.12 -0.02 -0.01 0.05 0.01 0.02 0.09 0.05 0.01 0.03 -0.01 -0.01 -0.09 -0.05 -0.09 0.16 -0.13 0.05 -0.00 -0.02 0.12 -0.09 0.09 -0.11 0.09 0.25 -0.15 0.10 -0.19 0.03 0.01 -0.10 -0.02 -0.11 -0.01 -0.07 -0.49 -0.22 0.02 0.27 0.12 -0.03 -0.13 -0.07 0.05 0.04 0.03 -0.02 0.24 -0.24 0.05 -0.01 -0.04 -0.02 -0.02 0.04 -0.04 0.00 0.01 -0.02 0.00 0.01 0.06 -0.06 0.03 0.00 -0.00 0.02 -0.01 -0.04 -0.00 0.01 0.05 -0.02 0.14 0.06 0.08 -0.09 0.01 -0.03 -0.08 -0.02 0.02 -0.11 -0.12 0.04 0.31 -0.03 -0.14 -0.06 0.03 0.05 -0.11 0.04 -0.03 0.05 0.07 -0.18 -0.03 0.01 -0.02 0.01 0.06 -0.01 0.08 0.03 -0.08 -0.00 -0.05 0.11 -0.03 -0.06 0.02 0.16 -0.02 -0.03 -0.04 0.09 -0.07 -0.11 0.00 0.05 -0.16 -0.16 -0.05 0.37 0.08 0.04 0.27 0.03 -0.24 0.01 0.18 0.26 0.16 -0.03 -0.08 0.15 -0.00 -0.17 -0.02 0.02 -0.00 -0.06 -0.07 0.08 -0.18 -0.07 -0.12 -0.00 0.13 -0.13 -0.07 -0.01 0.10 0.02 0.01 -0.03 0.04 -0.00 -0.01 -0.05 0.08 0.11 0.23 -0.13 0.09 0.01 -0.02 0.02 -0.00 -0.03 0.01 -0.05 -0.01 -0.18 0.00 0.00 0.02 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.03 -0.02 0.02 -0.01 0.00 -0.06 -0.12 -0.02 0.15 0.09 -0.05 0.01 -0.02 -0.05 0.16 0.03 0.00 -0.08 -0.10 0.03 -0.06 -0.04 -0.06 0.12 0.03 0.03 -0.17 0.01 -0.00 0.00 -0.17 0.04 0.05 -0.08 0.17 -0.13 -0.00 0.00 0.00 -0.04 -0.14 -0.13 -0.03 -0.02 -0.10 -0.03 -0.03 -0.02 -0.06 0.08 0.36 0.15 0.13 -0.02 -0.06 0.26 0.16 0.07 -0.08 0.01 0.21 0.25 0.00 0.00 -0.01 -0.03 0.05 0.31 -0.28 -0.00 0.01 0.00 -0.01 -0.01 0.02 -0.03 -0.00 0.01 -0.01 0.04 0.05 0.11 -0.05 0.05 0.00 -0.01 0.00 0.01 0.01 0.01 -0.05 -0.06 -0.05 -0.04 -0.02 -0.04 0.02 -0.01 0.01 0.02 0.01 -0.00 0.09 0.14 -0.04 -0.05 0.07 0.12 0.05 -0.13 -0.08 -0.05 0.04 -0.01 0.01 0.05 -0.10 -0.04 -0.08 0.06 -0.08 -0.02 -0.03 0.01 0.05 -0.10 -0.06 -0.12 0.12 0.00 0.01 -0.01 0.15 0.03 -0.02 -0.04 0.09 -0.07 0.02 0.00 -0.01 0.14 0.13 -0.03 -0.07 -0.09 -0.12 0.00 -0.07 0.35 -0.00 -0.31 -0.22 -0.06 -0.05 -0.02 0.09 0.30 0.20 -0.09 0.00 -0.05 -0.14 0.33 0.28 0.06 0.03 0.09 0.04 0.18 -0.16 0.01 0.01 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.02 -0.04 0.02 -0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.02 0.03 0.03 -0.00 0.00 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.02 -0.05 0.01 -0.01 -0.04 -0.02 -0.01 0.01 -0.01 0.02 0.09 0.05 -0.01 -0.02 -0.00 -0.01 -0.09 -0.05 0.03 0.02 0.01 -0.00 0.01 0.01 -0.01 -0.09 -0.06 -0.00 0.01 0.00 0.00 0.05 0.03 0.01 -0.02 0.02 0.00 -0.00 -0.00 0.05 -0.06 0.04 -0.00 0.06 0.13 -0.02 0.06 -0.18 0.02 0.07 0.07 0.05 -0.05 -0.04 0.07 0.49 0.26 0.00 -0.01 -0.00 0.12 0.65 0.32 -0.01 0.00 -0.02 -0.02 -0.05 0.04 0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 0.04 -0.00 0.00 0.00 0.01 0.01 0.05 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.05 -0.17 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.03 0.02 -0.01 -0.01 0.00 0.00 -0.00 0.01 0.01 0.01 0.00 0.00 -0.00 0.23 0.27 0.90 -0.00 -0.00 0.00 0.03 0.04 0.13 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.05 0.02 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.02 -0.16 -0.08 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.06 0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.05 -0.03 0.13 0.87 0.43 0.01 0.05 0.03 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.01 0.01 -0.00 -0.01 0.00 0.01 -0.03 -0.03 -0.02 0.02 0.11 -0.12 -0.03 -0.03 0.01 0.04 -0.01 0.00 -0.03 0.03 -0.00 0.17 -0.09 0.01 -0.09 -0.03 -0.12 0.00 -0.01 0.26 0.03 -0.02 -0.03 -0.02 0.03 -0.04 -0.02 -0.01 0.04 0.06 0.03 -0.05 -0.06 0.04 -0.07 -0.04 -0.04 0.09 -0.02 -0.02 0.01 0.06 -0.00 -0.01 0.04 -0.03 0.05 0.05 0.03 -0.04 0.29 -0.28 -0.19 -0.17 -0.01 -0.11 -0.17 -0.01 -0.19 -0.09 -0.02 -0.15 -0.25 0.35 0.43 -0.01 -0.02 0.03 -0.13 0.04 -0.02 -0.12 -0.05 0.05 0.05 -0.03 0.03 -0.03 -0.11 0.11 0.08 0.04 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.05 -0.04 -0.02 0.15 -0.05 -0.17 0.03 0.05 0.33 -0.20 -0.02 0.03 -0.02 -0.00 -0.03 0.04 -0.01 0.00 -0.04 0.07 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.03 0.02 -0.02 -0.01 0.01 -0.01 -0.01 -0.01 0.02 0.16 0.27 -0.11 0.01 0.00 -0.00 0.02 -0.01 0.02 -0.26 -0.30 0.12 0.04 -0.09 -0.10 0.05 -0.01 -0.07 -0.09 -0.01 0.04 -0.03 -0.03 -0.07 -0.09 0.07 0.13 -0.00 -0.00 0.01 -0.02 0.01 -0.01 -0.02 0.01 0.02 -0.16 0.36 -0.14 -0.01 -0.04 0.04 -0.38 -0.08 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 0.01 0.00 -0.01 0.01 0.01 0.01 0.03 -0.00 0.02 0.03 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.04 -0.17 0.00 0.02 0.03 -0.01 0.01 0.02 0.00 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.05 -0.14 0.00 0.01 -0.01 0.25 0.27 0.89 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.02 0.01 0.05 -0.01 0.02 0.00 0.00 -0.01 0.04 0.04 0.02 -0.06 -0.17 0.07 -0.01 -0.00 0.02 -0.00 0.05 -0.02 0.02 -0.02 -0.01 0.11 -0.00 0.03 -0.04 -0.14 -0.11 0.04 0.24 -0.03 0.02 -0.02 -0.02 -0.01 0.01 -0.01 -0.01 -0.00 0.01 -0.12 -0.07 0.01 -0.03 0.02 -0.03 -0.02 -0.01 0.04 -0.00 0.04 -0.02 0.02 -0.00 -0.00 -0.04 -0.00 -0.04 -0.00 -0.02 0.03 0.21 0.15 0.27 -0.16 0.17 0.31 -0.06 0.19 -0.60 0.03 0.09 0.01 0.01 0.26 -0.00 -0.01 0.00 0.02 -0.06 0.02 -0.01 -0.05 -0.05 0.02 -0.02 0.07 0.04 0.04 0.09 -0.09 -0.01 -0.08 -0.08 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.02 0.02 -0.01 -0.00 -0.01 -0.00 0.00 0.02 -0.01 0.00 -0.00 0.00 0.01 0.03 -0.04 0.00 -0.04 0.03 -0.06 -0.02 0.01 0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.11 -0.04 -0.00 0.02 0.02 -0.01 -0.01 -0.01 0.01 0.09 0.06 -0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.00 0.01 0.00 -0.00 0.00 0.11 0.01 -0.01 -0.03 0.04 0.13 0.04 0.05 -0.08 -0.02 0.02 0.17 0.10 -0.11 -0.09 0.06 0.58 0.34 0.01 0.07 0.03 -0.11 -0.55 -0.27 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.02 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.02 0.05 -0.01 0.01 0.01 -0.01 -0.00 0.02 0.01 0.01 0.01 -0.06 -0.02 0.03 0.00 0.03 0.01 -0.00 -0.07 0.02 -0.00 0.01 -0.00 -0.05 -0.08 0.12 -0.02 0.07 -0.11 0.15 0.02 -0.04 -0.03 0.05 0.06 -0.00 0.01 -0.02 -0.01 -0.06 -0.07 0.08 -0.10 -0.10 0.01 -0.02 0.02 0.05 0.07 -0.02 0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.02 0.02 -0.04 0.01 0.01 -0.00 -0.26 -0.01 0.11 0.07 -0.07 -0.28 -0.09 -0.10 0.12 0.06 -0.05 -0.43 -0.24 0.21 0.21 0.07 0.42 0.17 -0.00 0.04 0.06 0.07 -0.27 -0.16 0.02 -0.00 0.02 -0.03 0.03 -0.00 -0.05 0.07 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.09 0.07 0.16 -0.08 0.05 0.00 -0.03 -0.01 0.08 -0.01 -0.02 0.00 -0.02 0.00 0.04 0.01 -0.04 0.01 -0.00 0.13 -0.04 -0.00 -0.02 0.01 0.01 0.11 -0.10 0.01 -0.11 0.08 -0.08 -0.02 0.01 0.00 -0.04 -0.04 0.00 -0.01 0.02 0.01 0.02 0.04 0.39 -0.25 -0.34 0.01 0.00 -0.00 -0.02 -0.02 0.01 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.10 -0.10 -0.02 -0.01 0.01 0.16 0.14 0.03 -0.12 0.11 0.35 0.15 0.14 -0.22 -0.02 0.09 0.23 0.12 -0.20 -0.12 -0.04 -0.18 -0.06 0.03 -0.02 -0.03 -0.05 0.10 0.05 -0.01 -0.02 -0.00 -0.11 0.04 0.07 0.08 -0.12 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.02 -0.03 0.06 -0.07 0.02 -0.03 0.40 -0.12 0.02 -0.11 0.03 -0.05 0.05 0.06 -0.08 -0.01 -0.03 0.10 -0.08 0.03 -0.06 0.02 0.02 0.00 0.01 -0.03 0.01 -0.01 0.01 -0.07 0.04 0.01 0.03 -0.02 0.04 0.03 0.03 -0.05 0.11 -0.23 0.04 -0.01 -0.00 0.01 0.02 -0.01 0.05 -0.12 0.02 0.03 -0.15 0.11 0.10 -0.28 0.02 -0.03 0.02 0.02 -0.03 0.01 -0.16 -0.35 -0.22 0.03 0.23 -0.02 0.02 0.04 0.00 -0.03 0.07 0.04 0.02 -0.06 0.23 -0.28 0.03 0.03 -0.00 0.03 0.18 -0.33 0.03 -0.00 -0.01 0.01 0.01 -0.00 -0.00 0.01 0.00 -0.01 0.01 -0.00 0.00 0.04 -0.04 -0.06 -0.07 -0.05 -0.04 -0.00 0.01 -0.02 -0.00 0.00 0.03 0.01 -0.09 0.02 -0.01 0.04 -0.01 -0.01 0.13 0.03 0.03 -0.11 -0.06 0.05 -0.10 0.03 -0.11 -0.00 -0.00 0.03 0.08 -0.17 0.05 -0.05 0.11 -0.03 0.00 -0.03 0.06 -0.06 0.11 0.02 0.05 -0.12 -0.05 0.11 -0.02 -0.08 0.00 0.02 0.05 0.13 0.18 0.04 -0.02 -0.00 0.03 0.28 0.26 -0.04 0.12 0.26 0.20 0.12 -0.33 -0.01 -0.20 -0.19 -0.11 -0.10 0.13 -0.03 -0.14 0.12 -0.08 -0.10 0.21 -0.10 0.11 -0.15 -0.13 0.15 0.01 0.04 0.14 0.19 -0.02 0.05 -0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 0.01 0.01 -0.02 -0.01 0.01 -0.00 0.11 -0.10 -0.15 -0.10 -0.09 -0.07 -0.03 -0.06 0.04 -0.00 0.01 -0.01 -0.00 0.03 -0.01 0.01 -0.01 0.00 -0.00 -0.05 0.02 -0.02 0.05 -0.00 -0.01 0.06 -0.05 0.08 -0.01 0.02 -0.03 -0.08 0.18 -0.06 0.07 -0.13 0.04 -0.07 0.00 -0.05 0.06 -0.11 -0.00 -0.05 0.11 0.02 -0.04 0.01 0.10 -0.01 -0.01 -0.01 0.35 0.35 -0.01 0.01 0.00 -0.12 -0.02 -0.00 0.02 -0.05 -0.13 -0.11 -0.05 0.11 0.02 0.07 0.10 0.06 0.03 -0.10 0.03 0.12 -0.17 0.10 0.10 -0.21 0.16 -0.11 0.16 0.06 -0.06 -0.00 -0.01 0.37 0.37 -0.00 -0.01 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.03 0.03 0.03 -0.00 0.00 -0.00 0.02 0.05 -0.03 0.00 -0.01 0.03 0.01 -0.03 0.01 -0.01 0.02 -0.01 -0.05 0.14 0.09 0.01 -0.09 -0.08 0.03 -0.15 0.02 0.00 -0.03 0.04 -0.04 -0.07 0.17 -0.06 0.09 -0.13 -0.05 0.04 -0.04 -0.01 0.04 -0.07 0.03 -0.03 0.05 -0.03 0.07 -0.01 0.10 -0.01 -0.01 0.06 -0.07 -0.04 0.02 -0.01 0.00 -0.24 0.39 0.35 -0.09 0.10 0.17 0.19 0.10 -0.28 -0.00 -0.17 -0.15 -0.08 -0.18 0.09 0.02 0.06 -0.23 0.12 0.06 -0.17 0.24 -0.08 0.12 -0.08 0.09 0.01 0.06 -0.08 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.05 0.04 -0.02 0.02 -0.13 0.08 0.12 -0.19 -0.11 -0.10 -0.02 -0.09 0.08 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.07 -0.10 0.02 0.02 0.07 0.02 0.11 -0.03 0.01 0.03 -0.01 0.00 -0.01 0.01 0.01 -0.02 0.01 -0.14 0.10 -0.19 0.01 -0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.02 0.00 -0.01 0.01 -0.01 0.52 0.02 -0.00 -0.00 0.01 -0.00 0.01 -0.12 -0.16 0.09 -0.03 0.01 -0.05 -0.02 0.11 0.02 0.17 -0.07 -0.02 0.03 -0.01 0.04 0.03 0.02 0.05 0.01 -0.03 -0.04 0.00 0.00 0.01 -0.02 -0.00 0.62 0.12 -0.06 -0.01 0.01 0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.03 0.01 -0.01 -0.03 0.02 0.03 -0.03 -0.03 -0.01 -0.00 -0.04 -0.01 0.01 0.04 -0.02 -0.01 -0.00 0.01 0.03 -0.05 0.01 0.10 0.03 0.21 -0.07 0.06 -0.12 -0.11 -0.06 -0.08 0.06 -0.05 0.01 0.03 0.04 -0.09 0.02 0.00 0.01 0.12 0.05 0.09 -0.04 0.02 -0.03 -0.00 -0.01 0.01 0.02 -0.07 0.02 -0.06 -0.00 0.03 0.08 0.04 -0.05 -0.01 0.05 -0.01 0.06 0.20 0.42 0.00 -0.01 -0.21 -0.27 -0.04 -0.06 -0.04 -0.31 0.38 0.23 -0.08 -0.29 -0.03 -0.06 0.02 -0.14 0.00 0.02 0.09 -0.04 0.05 -0.05 -0.05 0.03 0.09 0.02 -0.08 -0.10 0.14 -0.03 0.01 0.00 -0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.05 -0.01 0.00 0.00 0.01 0.00 -0.03 0.01 -0.01 -0.01 -0.02 0.03 -0.06 -0.01 0.04 -0.11 0.04 -0.03 0.03 0.01 0.02 -0.01 -0.05 0.11 0.02 0.06 -0.14 -0.00 -0.00 0.00 0.29 -0.03 -0.02 0.02 0.01 -0.01 0.00 0.00 -0.00 0.04 -0.03 -0.03 -0.06 -0.02 -0.05 -0.03 -0.01 0.01 -0.01 -0.05 0.10 0.06 0.03 -0.06 -0.39 -0.05 0.14 -0.49 -0.16 0.48 -0.25 0.17 -0.24 -0.02 0.01 0.00 0.02 0.01 -0.02 -0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.04 -0.03 0.02 0.03 0.01 -0.01 -0.11 0.15 -0.02 0.01 -0.01 0.04 0.02 0.02 -0.03 -0.02 -0.00 -0.02 0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 -0.00 0.03 0.01 0.03 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.05 0.08 -0.04 -0.01 -0.00 0.01 0.02 0.01 -0.01 -0.03 -0.18 0.06 -0.04 -0.01 0.00 -0.03 -0.01 -0.09 0.04 -0.01 0.03 -0.01 -0.07 0.06 0.04 0.02 -0.05 -0.02 -0.01 0.01 -0.04 -0.00 0.01 0.03 -0.01 0.01 0.68 -0.10 -0.15 0.02 0.01 -0.02 0.29 -0.54 0.09 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.03 0.01 -0.02 -0.02 0.01 0.02 -0.03 -0.03 -0.00 -0.10 -0.12 -0.08 -0.02 -0.07 0.04 0.00 0.03 -0.01 0.03 -0.01 -0.01 -0.02 0.02 -0.04 0.03 -0.04 0.02 0.06 0.05 0.02 -0.10 0.03 -0.00 -0.03 -0.02 0.05 -0.00 -0.00 -0.01 0.21 0.07 0.24 0.05 -0.01 0.01 0.02 -0.00 0.00 -0.05 0.06 -0.01 -0.01 0.01 -0.01 0.05 0.07 -0.08 0.02 0.01 -0.01 -0.03 -0.18 -0.32 -0.22 0.00 0.02 0.31 0.04 0.02 -0.03 -0.43 -0.07 -0.14 0.24 0.15 0.11 0.05 -0.07 0.28 0.03 -0.15 0.07 -0.02 0.01 -0.23 0.12 0.03 0.06 0.04 -0.16 0.02 0.03 -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 0.01 0.01 -0.03 -0.08 0.03 0.00 0.03 -0.01 0.03 -0.01 -0.01 -0.01 -0.01 -0.00 0.03 -0.00 0.01 -0.00 0.01 -0.01 0.06 -0.03 0.06 0.07 0.03 -0.08 -0.06 0.01 0.00 -0.02 -0.01 -0.02 -0.05 0.03 -0.05 0.05 -0.01 -0.01 -0.04 0.06 -0.01 -0.02 -0.01 0.03 -0.00 -0.00 0.01 0.02 0.01 -0.01 -0.21 -0.07 -0.19 -0.27 -0.02 -0.09 0.27 0.01 0.09 0.01 0.09 0.01 0.02 0.00 -0.03 -0.39 -0.07 0.23 -0.26 -0.00 0.09 0.56 -0.16 0.16 -0.18 0.10 0.02 0.00 0.00 0.01 0.04 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 -0.02 -0.02 -0.02 0.07 0.11 -0.06 -0.01 -0.05 0.02 -0.04 0.02 0.01 0.01 0.03 -0.09 -0.04 -0.02 0.04 0.01 0.02 0.04 -0.08 0.01 0.02 0.02 -0.01 0.00 -0.09 0.00 0.03 0.02 0.01 0.02 0.01 0.01 -0.01 0.08 -0.00 -0.02 0.05 -0.08 0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.03 -0.01 0.01 0.18 0.07 0.06 0.25 0.02 0.19 -0.33 0.01 -0.13 -0.02 -0.09 -0.05 -0.06 -0.02 0.09 -0.33 -0.06 0.19 0.06 0.02 -0.05 0.63 -0.17 0.15 0.12 -0.10 -0.00 -0.01 -0.01 -0.00 -0.05 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.05 -0.03 -0.05 0.04 0.06 -0.03 0.00 -0.03 0.01 -0.03 0.00 0.01 -0.13 0.03 -0.07 -0.01 -0.05 0.04 0.06 0.00 0.05 0.22 -0.02 0.00 0.08 0.00 -0.04 0.05 0.00 -0.03 0.06 -0.00 0.09 -0.08 0.03 -0.03 -0.07 -0.01 0.04 0.03 -0.03 0.00 -0.01 -0.00 0.01 0.01 0.02 -0.02 -0.01 0.00 0.00 -0.42 0.21 0.02 0.16 0.04 0.22 -0.08 0.02 -0.09 0.02 0.09 -0.16 -0.19 -0.13 0.21 -0.01 0.00 0.03 -0.48 -0.05 0.25 -0.31 0.07 -0.03 0.08 -0.05 -0.01 0.05 0.04 -0.10 -0.05 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.14 -0.01 0.03 0.07 0.02 -0.02 -0.02 -0.13 0.05 0.00 0.01 -0.02 0.08 -0.00 -0.01 0.00 0.00 0.01 -0.02 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.01 0.05 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.05 -0.01 -0.01 0.02 -0.01 0.16 0.03 0.06 -0.02 -0.02 -0.03 -0.01 -0.03 -0.02 -0.01 -0.02 0.02 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 0.08 -0.02 0.02 0.71 -0.17 -0.14 -0.01 -0.01 0.01 -0.37 0.45 -0.05 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.03 0.02 -0.03 0.02 0.02 -0.02 -0.01 0.02 0.01 0.02 -0.02 -0.08 0.01 -0.01 -0.00 -0.00 -0.02 0.00 0.00 0.01 0.00 -0.00 0.02 -0.02 -0.05 0.01 0.00 0.03 -0.02 0.04 0.00 0.01 -0.01 0.05 -0.01 0.01 -0.02 0.02 0.01 -0.03 0.03 0.22 -0.13 0.01 0.01 -0.02 -0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.02 -0.02 0.02 0.01 0.00 -0.00 -0.30 0.16 0.04 0.03 -0.01 0.02 -0.10 0.00 -0.02 -0.06 -0.41 0.07 0.01 0.08 -0.02 0.09 0.04 -0.06 -0.06 -0.01 0.03 -0.02 0.01 -0.01 -0.03 0.00 0.00 -0.43 -0.42 0.46 0.07 -0.06 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.00 0.01 0.00 0.00 -0.02 -0.03 0.01 0.11 -0.01 -0.01 0.16 -0.00 -0.04 -0.06 0.06 -0.00 -0.05 0.02 0.07 -0.07 -0.02 -0.01 0.01 -0.01 -0.04 0.03 0.02 -0.08 0.03 -0.02 0.03 -0.01 -0.01 0.03 0.01 0.08 -0.04 -0.04 -0.00 0.02 0.02 -0.02 0.03 -0.01 0.00 0.00 -0.00 0.02 -0.03 -0.00 -0.00 0.00 -0.12 -0.07 0.05 0.21 -0.21 -0.10 -0.28 -0.01 -0.06 0.27 0.02 0.07 0.02 0.08 -0.02 -0.01 -0.00 -0.02 -0.12 -0.05 0.10 0.03 0.01 -0.03 -0.09 0.02 -0.01 -0.10 0.03 0.02 -0.14 -0.14 0.16 -0.58 0.42 0.03 -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 0.01 0.00 -0.01 0.00 -0.01 0.04 0.04 0.00 0.06 -0.01 -0.03 0.11 0.00 -0.03 -0.02 0.06 -0.01 0.10 -0.04 -0.07 -0.03 -0.02 0.07 -0.03 0.02 0.03 -0.03 -0.06 0.17 -0.13 0.05 -0.07 0.07 0.03 -0.08 -0.02 -0.09 0.02 0.10 0.01 -0.06 -0.08 0.04 -0.05 -0.01 -0.02 0.01 0.01 -0.07 0.13 0.00 -0.00 0.00 -0.08 -0.06 0.04 -0.50 0.19 -0.08 -0.21 -0.04 -0.02 -0.16 0.03 -0.06 -0.04 -0.19 0.09 0.07 0.15 -0.03 0.06 0.05 -0.07 0.17 0.04 -0.11 -0.00 0.01 -0.03 -0.10 0.01 0.02 0.16 0.17 -0.16 -0.39 0.27 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 0.02 0.01 -0.00 -0.03 0.01 0.04 0.02 -0.01 0.02 0.04 -0.02 0.04 -0.03 -0.05 -0.00 0.01 0.01 -0.02 0.01 0.02 -0.07 0.02 0.02 0.12 -0.04 0.04 -0.05 -0.01 0.02 -0.01 -0.04 0.00 -0.04 -0.01 0.03 0.04 -0.01 0.01 -0.02 -0.01 0.01 -0.04 0.06 -0.10 -0.00 -0.00 0.00 -0.02 -0.03 0.01 -0.14 0.13 0.07 0.04 -0.01 -0.00 -0.07 -0.01 0.01 -0.05 -0.28 0.07 0.05 0.18 -0.03 0.50 0.13 -0.36 -0.44 -0.09 0.32 0.13 -0.04 0.04 -0.10 0.01 0.02 0.08 0.08 -0.07 -0.12 0.07 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 -0.03 -0.03 -0.04 -0.04 0.01 0.03 0.02 -0.01 0.05 0.05 -0.03 0.03 0.01 0.00 0.03 0.03 -0.01 0.02 -0.01 0.01 -0.04 -0.04 0.07 -0.01 0.00 -0.00 0.01 0.01 -0.02 0.03 0.04 0.02 0.03 0.01 -0.02 -0.03 0.02 -0.02 -0.04 -0.02 0.02 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.04 0.01 0.29 -0.02 0.09 0.10 -0.01 -0.05 -0.24 -0.03 -0.04 0.07 0.59 -0.12 -0.08 -0.52 0.07 0.19 0.05 -0.15 -0.14 -0.03 0.10 0.12 -0.04 0.02 -0.13 -0.00 0.04 -0.08 -0.10 0.03 -0.08 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 0.01 0.00 -0.02 -0.07 -0.07 0.03 0.04 0.04 -0.02 0.07 0.07 -0.04 -0.02 -0.07 -0.07 0.06 0.05 -0.01 -0.01 0.02 0.05 0.04 0.06 -0.10 -0.01 0.00 -0.00 -0.02 -0.01 0.03 0.01 -0.01 0.01 -0.04 -0.01 0.03 0.04 -0.02 0.02 -0.07 -0.03 0.03 0.02 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.06 0.02 -0.16 0.40 0.50 0.20 -0.02 -0.07 -0.19 -0.05 0.03 -0.04 -0.14 0.02 -0.03 -0.04 0.06 -0.34 -0.08 0.26 0.29 0.06 -0.20 -0.12 0.04 -0.03 -0.15 -0.01 0.04 0.04 0.02 -0.06 -0.11 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 -0.03 -0.01 -0.02 0.08 -0.05 -0.01 0.02 -0.03 0.00 -0.12 -0.09 0.06 0.07 -0.09 -0.06 -0.02 0.04 0.03 -0.01 0.02 0.04 -0.03 0.03 -0.01 0.01 -0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 0.02 -0.02 -0.01 0.02 0.03 -0.01 0.00 0.11 0.11 -0.06 -0.01 0.01 -0.02 0.00 0.01 0.01 -0.05 0.09 -0.02 -0.17 0.36 0.44 -0.36 -0.09 -0.25 0.08 0.05 0.06 0.01 0.30 -0.01 -0.04 -0.36 0.06 0.06 0.03 -0.04 0.06 0.01 -0.03 -0.03 0.01 -0.02 -0.07 0.18 -0.04 -0.02 -0.09 -0.10 0.13 -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 0.01 0.00 0.00 0.01 -0.01 0.02 0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.07 -0.04 -0.08 -0.06 0.04 -0.05 -0.00 0.01 0.01 0.02 -0.03 0.04 -0.03 0.00 0.01 0.04 0.00 -0.02 0.00 -0.00 -0.00 0.05 0.01 -0.04 -0.07 0.02 -0.01 0.00 0.01 -0.00 0.00 -0.01 0.02 -0.00 0.00 0.01 -0.01 0.01 0.00 0.53 0.09 0.42 0.23 0.04 0.04 0.48 -0.04 0.28 -0.02 -0.16 0.03 -0.01 0.18 0.03 -0.01 -0.01 0.02 -0.17 -0.03 0.12 0.14 -0.05 0.06 -0.01 0.01 -0.00 0.01 -0.02 -0.06 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 0.02 -0.01 0.01 -0.02 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 -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 -0.00 -0.00 -0.00 0.00 0.03 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 -0.05 -0.09 -0.01 0.01 -0.00 0.03 0.03 0.05 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.02 -0.01 -0.01 -0.04 0.02 0.00 0.00 0.00 -0.01 -0.00 0.01 0.01 -0.00 0.00 -0.02 0.02 -0.00 0.08 0.62 0.77 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.04 0.11 -0.03 -0.10 0.02 0.02 0.05 0.02 -0.02 0.07 -0.05 -0.03 -0.05 -0.02 0.00 -0.01 -0.00 0.01 -0.03 0.01 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 0.01 0.01 0.01 -0.02 -0.00 0.01 0.03 -0.00 -0.00 -0.10 -0.06 0.04 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.11 -0.07 -0.00 -0.18 0.16 0.14 -0.25 -0.06 -0.10 0.61 0.09 0.10 0.02 0.25 0.02 -0.01 -0.12 0.01 0.06 0.03 -0.05 0.07 0.01 -0.05 -0.05 0.02 -0.03 0.40 -0.22 -0.04 -0.02 0.00 0.05 -0.14 0.21 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.01 0.03 -0.00 -0.01 -0.00 -0.00 0.00 0.02 0.02 -0.04 -0.06 0.00 -0.04 -0.00 0.00 0.00 -0.04 -0.05 0.10 0.15 0.00 -0.05 -0.11 0.04 -0.04 -0.00 -0.00 0.00 -0.14 0.03 -0.02 0.14 -0.00 -0.04 0.02 0.00 -0.00 -0.00 -0.07 0.14 0.00 0.00 -0.00 -0.04 0.02 0.00 0.13 -0.05 -0.07 0.36 0.12 0.26 0.17 -0.10 0.22 -0.00 0.03 -0.01 0.02 -0.00 -0.01 0.07 0.08 -0.18 0.24 0.12 -0.31 -0.47 0.20 -0.25 -0.09 0.03 0.02 -0.01 -0.01 0.01 0.04 -0.06 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.00 0.01 -0.02 -0.01 0.01 0.03 -0.00 -0.01 0.00 0.00 -0.00 0.07 0.01 -0.00 -0.05 -0.01 -0.04 -0.01 -0.07 -0.01 0.01 0.02 -0.03 -0.04 0.01 -0.00 0.00 -0.01 0.02 -0.03 -0.04 0.05 0.02 -0.01 0.02 -0.02 0.00 0.00 0.02 -0.00 -0.00 0.01 0.02 -0.04 0.05 0.08 -0.07 -0.03 0.02 0.00 -0.34 0.12 -0.08 0.32 0.13 0.28 0.12 -0.10 0.18 0.05 0.41 0.04 0.02 0.36 -0.02 0.01 -0.01 0.02 0.03 -0.01 0.02 0.13 -0.05 0.05 -0.07 0.02 0.01 -0.29 -0.29 0.24 0.03 -0.06 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.03 -0.03 -0.00 -0.02 -0.00 0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.07 -0.00 0.03 -0.07 -0.01 -0.05 -0.01 0.02 -0.01 0.01 0.02 -0.02 -0.04 0.01 -0.00 0.00 -0.01 0.02 0.07 0.09 -0.06 0.02 -0.01 0.02 -0.02 0.00 0.01 0.01 -0.01 -0.00 0.01 0.02 -0.04 -0.07 -0.10 0.09 -0.03 0.01 0.00 -0.32 0.01 -0.17 0.32 0.15 0.30 0.22 -0.12 0.24 0.00 0.07 0.02 -0.02 -0.23 -0.01 0.01 -0.01 0.02 0.03 -0.01 0.02 0.12 -0.05 0.05 -0.06 0.01 0.02 0.38 0.39 -0.29 0.03 -0.05 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.02 -0.04 0.02 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.02 -0.04 0.04 0.00 0.03 -0.00 -0.11 -0.03 -0.01 -0.01 0.01 0.02 -0.00 -0.00 -0.01 0.00 -0.00 0.05 0.08 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.02 -0.03 -0.05 0.04 0.01 -0.00 -0.00 0.08 0.11 0.15 -0.10 -0.07 -0.12 -0.15 0.06 -0.13 0.08 0.45 0.09 -0.02 0.74 0.00 0.01 0.01 -0.02 -0.00 0.01 -0.01 -0.04 0.02 -0.02 0.01 0.00 -0.01 0.18 0.19 -0.12 -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 0.23 -0.19 -0.01 -0.13 0.08 0.01 -0.05 -0.03 0.03 -0.01 0.02 0.01 -0.06 0.05 -0.03 -0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.11 0.15 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.14 -0.08 -0.01 0.00 -0.02 -0.04 0.31 0.18 0.26 -0.53 -0.23 0.19 -0.02 -0.01 -0.07 0.06 0.00 -0.04 -0.03 -0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 0.26 0.07 -0.07 0.00 0.00 -0.00 -0.21 0.33 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.03 -0.04 0.02 0.01 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.01 0.01 -0.07 0.01 0.05 0.00 0.00 -0.01 0.03 -0.01 0.01 -0.01 0.01 -0.02 -0.02 -0.01 0.02 -0.00 -0.00 -0.00 -0.03 -0.01 0.03 -0.02 0.01 -0.01 -0.04 0.03 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 0.02 0.00 -0.05 -0.04 -0.08 0.54 -0.38 -0.37 0.18 0.38 -0.41 0.02 -0.02 0.06 -0.06 -0.03 0.03 0.10 0.01 -0.06 0.10 0.02 -0.06 0.09 -0.02 0.02 0.05 -0.00 -0.02 -0.00 -0.00 0.00 0.03 -0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.00 -0.01 0.02 0.00 -0.01 0.03 0.00 -0.06 0.07 -0.02 0.02 -0.02 0.03 -0.05 -0.04 -0.01 0.04 -0.01 -0.01 -0.01 -0.06 -0.02 0.06 -0.04 0.02 -0.03 0.02 -0.00 -0.00 0.05 0.00 -0.02 0.00 0.00 -0.00 0.02 -0.02 -0.00 0.08 -0.01 0.02 -0.17 0.10 0.08 -0.07 -0.10 0.10 0.14 -0.07 0.56 -0.51 -0.03 0.29 0.25 0.05 -0.16 0.21 0.03 -0.13 0.19 -0.05 0.04 -0.03 0.01 0.00 -0.01 -0.01 0.01 -0.03 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 0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.04 -0.00 0.01 -0.02 0.00 0.00 0.02 -0.00 -0.06 -0.09 0.03 -0.02 0.02 -0.03 0.06 0.04 0.02 -0.05 -0.01 -0.01 -0.01 0.08 0.03 -0.08 0.05 -0.03 0.04 -0.02 0.01 0.00 -0.07 -0.01 0.03 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.08 0.00 -0.05 0.15 -0.05 -0.03 0.03 0.05 -0.05 0.14 0.01 0.54 -0.48 -0.07 0.27 -0.29 -0.06 0.18 -0.26 -0.04 0.16 -0.24 0.07 -0.05 0.02 -0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.11 0.00 0.03 -0.09 0.08 -0.00 -0.15 0.03 0.03 0.02 0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.01 -0.00 0.00 0.26 -0.05 -0.05 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.19 -0.15 -0.01 -0.04 0.00 -0.03 0.27 -0.13 -0.12 0.18 0.15 -0.12 -0.01 0.01 -0.04 0.04 -0.01 -0.02 -0.04 -0.01 0.02 -0.03 -0.00 0.02 -0.02 0.01 -0.01 -0.52 0.19 0.07 0.00 0.00 -0.00 -0.34 0.45 -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 0.02 -0.02 0.04 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.04 0.15 -0.29 0.15 -0.09 0.14 -0.04 -0.09 0.20 0.00 0.00 -0.00 0.00 0.09 -0.18 -0.21 0.14 -0.21 -0.00 -0.00 0.00 0.09 -0.18 0.34 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.26 0.06 -0.01 -0.07 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.02 0.01 -0.00 -0.03 -0.00 0.41 -0.01 -0.09 -0.18 0.06 -0.07 0.43 -0.05 -0.04 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.24 0.01 0.06 0.27 -0.05 0.01 0.33 0.03 -0.17 -0.00 0.00 -0.00 -0.26 -0.03 0.14 -0.28 0.04 0.01 0.01 -0.00 -0.00 0.13 0.01 -0.07 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.03 0.03 -0.01 0.00 0.00 0.01 -0.01 0.02 0.04 0.04 -0.03 0.02 0.01 -0.40 -0.12 0.36 0.24 0.08 -0.24 0.21 -0.13 0.19 -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 -0.02 -0.06 0.04 0.00 0.01 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.29 0.73 -0.53 -0.02 -0.11 0.07 -0.01 0.03 0.02 -0.21 0.02 0.04 0.09 -0.01 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 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.00 0.00 0.00 -0.04 0.01 0.05 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.08 0.21 -0.15 -0.00 -0.01 0.00 0.01 -0.03 -0.02 0.75 -0.08 -0.15 -0.32 0.01 -0.48 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 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 -0.02 -0.06 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.07 0.05 -0.09 -0.47 0.31 -0.19 0.66 0.44 0.04 -0.00 -0.01 -0.02 0.00 -0.02 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.07 0.04 -0.03 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 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.81 -0.49 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 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -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 -0.08 0.01 -0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -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 -0.05 -0.01 0.05 0.03 0.57 -0.07 -0.13 0.42 -0.01 0.67 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -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 -0.09 0.01 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.07 -0.05 0.12 0.66 -0.45 -0.13 0.45 0.31 -0.06 0.01 0.01 -0.05 0.00 -0.07 0.03 -0.02 0.03 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.02 0.04 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 0.03 -0.06 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.03 -0.02 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.36 0.28 -0.43 -0.02 0.01 -0.02 -0.30 -0.29 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 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 -0.05 0.03 -0.06 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 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.16 -0.12 0.19 0.54 -0.39 0.63 -0.10 -0.09 0.22 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 0.03 -0.04 -0.00 -0.00 -0.00 0.02 -0.01 0.02 0.02 0.02 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.03 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.42 -0.32 0.49 -0.22 0.16 -0.26 -0.22 -0.21 0.48 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 -0.05 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.01 -0.00 0.00 0.00 0.70 0.61 -0.36 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.08 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 0.01 -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 0.23 0.91 -0.34 -0.00 0.00 -0.00 -0.02 -0.01 0.01 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 34.96885 34.96885 18.99840 18.99840 18.99840 18.99840 15.99491 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 371.02153 0.99999 0.0038 0.00261 -0.00379 0.99999 -0.00298 -0.00262 0.00297 0.99999 asymmetric 1 0.01192 0.00752 0.00568 0.24843 0.15665 0.11833 620665.8 26.73 34.48 44.41 51.20 72.28 76.03 94.44 117.21 138.66 201.43 207.24 233.57 243.27 285.49 327.16 338.96 359.43 414.12 470.12 519.72 529.29 559.91 574.49 588.48 642.47 659.66 700.40 750.64 788.85 821.94 830.30 892.76 948.79 958.19 991.24 1003.21 1051.95 1091.72 1121.64 1158.55 1182.90 1208.71 1270.20 1270.38 1290.44 1299.63 1309.98 1338.05 1401.53 1421.20 1436.35 1473.07 1504.13 1511.95 1529.16 1570.51 1598.97 1609.37 1617.69 1666.41 1688.03 1728.08 1773.24 1777.03 1817.66 1841.56 1849.26 1874.88 1901.57 1906.02 1941.85 1960.59 1961.66 1990.98 2030.25 2041.76 2053.51 2074.15 2138.86 2150.29 2162.73 2168.85 2210.16 2294.73 2335.34 4430.72 4452.27 4455.64 4524.53 4533.98 4537.52 4609.56 4626.67 4628.79 4691.57 4702.56 0.236399 0.257352 0.258297 0.182094 -2061.439009 -2061.418055 -2061.417111 -2061.493313 161.491 76.191 160.381 0.000 0.000 0.000 0.889 2.981 43.626 0.889 2.981 35.500 159.714 70.229 81.255 1 0.593 1.986 6.781 2 0.593 1.985 6.275 3 0.594 1.984 5.773 4 0.594 1.982 5.491 5 0.595 1.978 4.808 6 0.596 1.976 4.708 7 0.597 1.971 4.280 8 0.600 1.962 3.855 9 0.603 1.952 3.526 10 0.615 1.913 2.804 11 0.616 1.909 2.749 12 0.622 1.889 2.522 13 0.625 1.881 2.446 14 0.637 1.842 2.148 15 0.651 1.799 1.899 16 0.655 1.786 1.836 17 0.663 1.763 1.732 18 0.685 1.696 1.487 19 0.710 1.622 1.276 20 0.735 1.552 1.117 21 0.740 1.538 1.089 22 0.757 1.493 1.003 23 0.765 1.472 0.965 24 0.773 1.451 0.930 25 0.806 1.369 0.806 26 0.817 1.342 0.771 27 0.843 1.279 0.692 28 0.877 1.202 0.606 29 0.904 1.143 0.548 30 0.927 1.093 0.502 31 0.934 1.081 0.491 32 0.981 0.989 0.416 0.174775e-83 -83.757521 -192.858819 0.951552e+25 24.978433 57.514966 0.486493e-99 -99.312924 -228.676458 1 0.111517e+02 1.047341 2.411592 2 0.864324e+01 0.936677 2.156778 3 0.670683e+01 0.826518 1.903127 4 0.581572e+01 0.764603 1.760565 5 0.411498e+01 0.614367 1.414633 6 0.391103e+01 0.592291 1.363800 7 0.314399e+01 0.497481 1.145493 8 0.252748e+01 0.402688 0.927223 9 0.213098e+01 0.328579 0.756582 10 0.145237e+01 0.162076 0.373193 11 0.141008e+01 0.149245 0.343649 12 0.124443e+01 0.094971 0.218680 13 0.119225e+01 0.076367 0.175842 14 0.100547e+01 0.002370 0.005458 15 0.867170e+00 -0.061896 -0.142520 16 0.833965e+00 -0.078852 -0.181563 17 0.781319e+00 -0.107172 -0.246772 18 0.665182e+00 -0.177060 -0.407695 19 0.572978e+00 -0.241862 -0.556909 20 0.507002e+00 -0.294990 -0.679240 21 0.495608e+00 -0.304861 -0.701970 22 0.461610e+00 -0.335725 -0.773036 23 0.446617e+00 -0.350065 -0.806054 24 0.432880e+00 -0.363633 -0.837295 25 0.385115e+00 -0.414409 -0.954212 26 0.371438e+00 -0.430113 -0.990373 27 0.341551e+00 -0.466545 -1.074259 28 0.308901e+00 -0.510180 -1.174733 29 0.286700e+00 -0.542572 -1.249318 30 0.269066e+00 -0.570141 -1.312799 31 0.264822e+00 -0.577046 -1.328697 32 0.235559e+00 -0.627900 -1.445793 0.264868e+10 9.423029 21.697327 1 0.116629e+02 1.066807 2.456413 2 0.915769e+01 0.961786 2.214594 3 0.722545e+01 0.858865 1.977609 4 0.633717e+01 0.801896 1.846433 5 0.464524e+01 0.667008 1.535843 6 0.444286e+01 0.647662 1.491298 7 0.368350e+01 0.566261 1.303864 8 0.307646e+01 0.488052 1.123780 9 0.268885e+01 0.429567 0.989115 10 0.203602e+01 0.308783 0.710998 11 0.199611e+01 0.300184 0.691199 12 0.184112e+01 0.265083 0.610376 13 0.179285e+01 0.253544 0.583806 14 0.162293e+01 0.210300 0.484234 15 0.150099e+01 0.176378 0.406126 16 0.147237e+01 0.168016 0.386872 17 0.142761e+01 0.154609 0.356001 18 0.133215e+01 0.124552 0.286791 19 0.126046e+01 0.100530 0.231479 20 0.121208e+01 0.083530 0.192334 21 0.120401e+01 0.080629 0.185656 22 0.118050e+01 0.072067 0.165940 23 0.117042e+01 0.068343 0.157365 24 0.116135e+01 0.064963 0.149584 25 0.113112e+01 0.053509 0.123209 26 0.112287e+01 0.050329 0.115887 27 0.110552e+01 0.043567 0.100318 28 0.108772e+01 0.036519 0.084088 29 0.107637e+01 0.031960 0.073590 30 0.106780e+01 0.028490 0.065600 31 0.106580e+01 0.027676 0.063727 32 0.105271e+01 0.022309 0.051368 0.100000e+01 0.000000 0.000000 0.280901e+09 8.448553 19.453511 0.127894e+08 7.106850 16.364128 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6754077 4.761E-9 1.095E-5 0.2363991 0.2573524 -2061.4180553 -2061.4171111 -2061.4933133 1.1460755,-15.593623,14.4475475,-6.4239212,3.1017208,2.0265129 C01 [X(C13H11Cl2F4N3O1)] -0.0049878 -0.3057123 1.2295045 -0.1194865 -0.0534492 -0.1145041 -0.0451036 -0.3727385 -0.3796444 -0.1291815 -0.4011847 -0.8865657 -0.1030714 0.1006076 -0.0091996 0.1079273 -1.1811067 -0.0358547 -0.0111012 -0.0107854 -0.1512156 -0.9285201 0.1736665 0.2494781 0.2871439 -0.5893545 -0.228163 0.5332412 -0.2160912 -0.7381957 -0.5529163 0.2096582 -0.1414576 0.0583209 -1.0193179 0.2693784 -0.061481 0.4498375 -0.6368368 -0.6668648 0.1762854 0.2775262 0.2681669 -0.5961992 -0.349835 0.2640896 -0.2448263 -0.7001304 -0.9331338 -0.3238227 0.1520841 -0.5095834 -0.6498867 0.1157305 0.1585046 0.0706184 -0.4456329 -1.6908961 -0.5060241 -0.0972633 -0.6668955 -0.9759489 -0.0208876 -0.2495701 -0.1087846 -0.7174868 -0.0139168 0.0304843 0.0677659 0.1284397 -0.95147 0.0625892 0.1181252 -0.1032733 -0.1580049 -0.545496 0.4097681 -0.1349149 0.156989 -0.3205715 0.0902035 -0.1507482 0.2849144 -0.3531031 -0.6454372 -0.0629079 -0.1341568 0.0020867 -1.0154876 -0.0109482 -0.1554835 -0.1398618 -0.4975817 0.0708407 0.0940706 -0.0317645 0.0255943 0.0935004 -0.1319722 -0.0052872 -0.145212 0.0817295 0.2061167 0.040463 -0.0507496 0.0368121 0.9166888 -0.0821617 -0.0444385 -0.0432424 0.2926651 0.9771455 0.1098638 0.2916183 0.2415024 0.3082027 0.1931419 0.4579063 0.3074569 0.4346726 -0.0619574 -0.1579371 -0.0039408 -0.1328046 0.1882939 -0.109092 -0.0266744 0.0737518 -0.3570168 -0.0010517 0.0663235 0.1830474 0.075607 0.4265795 0.5650207 0.1983749 0.4934255 1.2371256 -0.1057699 -0.0170528 0.0544682 0.0118506 0.0272958 0.0807326 0.050145 0.0004513 0.0402546 2.2631932 -0.0220623 -0.2530627 0.1931717 2.1020766 -0.0919681 -0.6564104 -0.3422789 1.4975429 -0.114075 0.0133167 -0.0102696 0.0014487 -0.5234265 -0.1938604 -0.0176499 -0.1589395 -0.2842328 -0.140401 0.0423478 0.0075428 0.058062 -0.396976 0.0708682 0.0094995 0.0644931 -0.0722876 0.1590856 -0.275739 0.0687536 -0.161071 1.0067263 -0.0268628 0.0486157 -0.0157125 0.1276958 -0.003812 -0.1508993 0.051964 -0.1581999 1.6213354 0.016206 0.0566996 0.0468268 0.2370076 1.5507116 0.1436274 -0.4339324 0.2068673 1.2209218 0.1900066 -0.3429505 0.1812269 1.1594294 0.5333953 -0.0517396 0.3038424 -0.0836698 0.2905389 0.0307255 0.3227154 0.0164561 0.1924507 0.0153212 -0.0479965 -0.0440902 0.0075454 0.0324923 -0.018617 -0.0316911 -0.0433636 0.0166614 0.0630731 -0.0411107 -0.0955197 0.001285 0.0052332 0.0120711 -0.0578475 -0.0077091 0.0145768 -0.0485042 0.0669491 0.071186 -0.0093307 -0.0392808 0.0154123 0.0666906 0.0028658 0.0837493 -0.0045945 0.1336406 -0.0400382 0.0089792 -0.1231098 -0.0580036 -0.0874917 -0.0215253 0.1074004 0.011444 -0.111038 0.0426288 -0.075543 0.0779904 0.0912908 -0.0242412 0.0134788 -0.020881 0.1651164 0.0298158 -0.0444932 0.0257184 0.0703135 0.0673148 -0.0393089 0.0632054 0.0132717 0.1940234 0.016943 -0.029723 0.017051 0.1011703 0.0312755 -0.0295773 0.0319664 0.0747553 0.1925736 -0.0057168 -0.0233865 -0.0017215 0.0669063 -0.0766878 -0.0265729 -0.0663785 0.0449156 0.1330631 -0.0297912 -0.0524038 -0.0107716 0.1145292 -0.022357 -0.0535468 -0.035257 0.1787074 0.045467 0.0332415 -0.0138869 -0.0227602 0.0234716 -0.022781 -0.0234707 0.0441403 0.0356418 0.0993343 -0.0337858 -0.0631482 -0.0431147 0.0606074 -0.042271 -0.0598831 -0.040689 0.1489181 220.1443365|-8.6430074|340.3619211|26.1839141|12.1098913|268.4355179 -0.000001087 -0.000009680 -0.000009889 -0.000004042 0.000006986 -0.000014069 -0.000011500 0.000006400 0.000016141 0.000011953 -0.000021414 0.000017133 0.000004288 -0.000000102 -0.000007986 0.000004815 0.000006313 -0.000002758 -0.000015380 -0.000009682 0.000009865 0.000016576 -0.000017897 0.000016876 0.000002997 -0.000015898 0.000009869 0.000000276 0.000010650 0.000011875 -0.000008511 0.000001734 0.000007748 0.000001237 0.000000034 -0.000013835 0.000013456 0.000001870 0.000009877 -0.000000401 -0.000007882 -0.000017663 0.000004038 -0.000001783 0.000018057 -0.000002863 -0.000000576 -0.000006643 0.000019914 0.000029353 -0.000036213 -0.000002987 0.000003775 -0.000018093 -0.000001547 0.000009368 -0.000008170 -0.000019940 0.000001572 -0.000013271 -0.000000716 -0.000024436 -0.000006430 -0.000018931 0.000004436 0.000001475 0.000016084 0.000030899 0.000016313 0.000000805 -0.000004838 0.000003419 -0.000001787 0.000002531 0.000002287 -0.000000061 0.000005152 0.000002247 0.000001249 -0.000003879 0.000004915 -0.000006155 -0.000007548 -0.000001231 -0.000001220 0.000003967 -0.000002009 0.000000912 -0.000008090 -0.000006683 -0.000004825 0.000002669 -0.000010114 0.000000703 0.000002236 0.000012192 -0.000000780 0.000006778 0.000003390 0.000003429 -0.000003018 0.000011378 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 24-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=Water) 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/water/CONF209/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction tetraconazole CONF209 water 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 2356.1452515648 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 -0.0419431691 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.400127 0.000000 5.453193 7.561967 0.000000 4.272699 5.385874 2.182073 0.000000 6.396836 5.950034 3.545593 2.772523 0.000000 6.990610 7.000916 2.719714 2.725863 2.202108 0.000000 4.661660 6.633418 2.254846 2.258497 2.760198 3.517007 0.000000 5.274775 8.262438 5.531578 5.583737 5.747375 7.048532 3.611717 0.000000 5.317024 8.891254 6.462273 6.512065 7.005679 8.221257 4.716415 1.360734 0.000000 6.960505 10.387974 6.330641 7.041711 7.144708 8.115301 4.906408 2.193468 2.261671 0.000000 3.110985 6.086126 4.288446 3.594139 4.544105 5.714512 2.435310 2.479594 3.137862 4.425468 0.000000 4.530421 6.845298 5.115833 4.652050 4.749049 6.268434 2.956423 1.458252 2.465419 3.611465 1.539699 0.000000 3.569634 6.737334 2.880471 2.808650 4.107586 4.758265 1.465199 3.024360 3.804977 4.405063 1.530335 2.547267 0.000000 2.759508 4.569688 4.643332 3.211972 4.205984 5.505023 2.950811 3.822738 4.471652 5.883717 1.517552 2.540286 2.507604 0.000000 1.768404 4.008354 5.132615 3.480104 5.089876 6.059566 3.934974 4.951607 5.354598 6.936895 2.551196 3.806591 3.295923 1.401301 0.000000 4.032897 4.018659 5.035772 3.415930 3.504713 5.194697 3.231825 4.382896 5.252678 6.476195 2.547380 2.939459 3.388592 1.400088 2.382217 0.000000 5.003582 6.476908 1.380325 1.375720 2.363881 2.365118 1.335101 4.938597 5.998442 6.128204 3.490155 4.228949 2.398569 3.606038 4.277926 3.761626 0.000000 2.695203 2.720559 5.909130 3.939350 5.397148 6.342278 4.896779 6.211464 6.658685 8.256642 3.843771 4.952416 4.523571 2.451821 1.391197 2.781107 4.986293 0.000000 4.538223 2.730631 5.820649 3.877350 3.903895 5.503433 4.338389 5.758319 6.573813 7.865261 3.837584 4.307150 4.589343 2.445398 2.770966 1.391157 4.539532 2.422546 0.000000 6.310012 9.255386 5.450250 5.965966 5.870343 6.992396 3.775773 1.342906 2.208355 1.327838 3.464682 2.521463 3.483539 4.838937 6.013612 5.283806 5.047025 7.271409 6.667990 0.000000 3.990905 1.762843 6.203589 4.104071 4.856979 6.068017 5.042336 6.527827 7.164076 8.641582 4.323433 5.129590 5.035643 2.806856 2.385267 2.390940 5.081547 1.388737 1.388307 7.528962 0.000000 6.364536 6.791652 2.365806 2.383231 1.365410 1.365230 2.344896 5.747755 6.964906 6.856397 4.608824 4.990651 3.731045 4.571548 5.370603 4.263084 1.538951 5.859525 4.842311 5.688888 5.605295 0.000000 6.366602 10.121355 6.840230 7.270726 7.685665 8.740842 5.317607 2.093997 1.322087 1.361504 4.191696 3.498768 4.495388 5.625771 6.525206 6.385041 6.574501 7.862860 7.743416 2.098461 8.377534 7.488266 0.000000 2.651160 6.535742 4.928942 4.339447 5.604255 6.632780 3.348734 2.629912 2.779150 4.413086 1.092185 2.130667 2.105275 2.136326 2.687119 3.379254 4.338212 4.060259 4.552906 3.730737 4.801998 5.586056 3.877993 0.000000 5.246050 6.855748 4.859413 4.450871 3.965141 5.638454 2.620576 2.050740 3.308357 3.897730 2.192006 1.088559 2.790189 2.892686 4.278534 2.839444 3.854533 5.276810 4.171403 2.620752 5.208617 4.309588 4.126742 3.052449 0.000000 4.707995 6.641036 6.096214 5.369934 5.370226 7.066594 3.916087 2.076333 2.687787 4.214077 2.169891 1.089638 3.486279 2.724060 3.885699 2.964343 5.119911 4.898855 4.190038 3.266754 4.999451 5.812400 3.868436 2.513422 1.768109 0.000000 4.252288 7.813426 3.159169 3.706199 4.815847 5.329190 2.059330 2.694013 3.367272 3.578739 2.182103 2.783447 1.089516 3.465855 4.254787 4.346705 3.033126 5.543061 5.612410 2.856245 6.097849 4.276678 3.775555 2.456384 3.077488 3.799181 0.000000 3.004067 6.540886 2.672649 2.463997 4.476202 4.748074 2.101817 3.993858 4.578660 5.284562 2.171180 3.494013 1.088246 2.733056 3.049696 3.766066 2.465181 4.208694 4.758861 4.486610 4.921275 3.978039 5.269284 2.451228 3.806441 4.317842 1.772651 0.000000 4.908486 4.855021 5.082225 3.782181 3.128252 5.084778 3.067319 4.012002 5.057571 6.020821 2.754883 2.608343 3.506430 2.152492 3.372526 1.081653 3.761061 3.862403 2.124466 4.758233 3.361158 3.996801 6.093692 3.719061 2.158108 2.687194 4.318682 4.135852 0.000000 2.811400 2.866025 6.537949 4.599497 6.311937 7.036480 5.776859 7.088286 7.414294 9.081460 4.704969 5.903371 5.298867 3.427231 2.154401 3.862400 5.758398 1.081314 3.404583 8.166582 2.156095 6.690151 8.609126 4.752826 6.299827 5.837175 6.279792 4.817132 4.943693 0.000000 5.620098 2.878412 6.395434 4.503931 3.895816 5.643529 4.922722 6.377519 7.283358 8.446710 4.699303 4.928121 5.400593 3.421584 3.852968 2.152741 5.060082 3.403447 1.082028 7.198800 2.153389 5.042416 8.419460 5.491809 4.602741 4.762694 6.390880 5.655022 2.446614 4.300153 0.000000 6.742878 9.223409 5.025533 5.668989 5.200649 6.300948 3.411222 2.129033 3.234837 2.155122 3.767235 2.841057 3.548752 4.998317 6.256204 5.230543 4.595692 7.431599 6.574141 1.078633 7.544467 4.993150 3.156290 4.286142 2.511668 3.680455 3.015902 4.585808 4.570650 8.377618 6.994242 0.000000 7.089485 7.777754 2.683802 3.332301 2.015912 2.015147 2.637450 5.672603 6.934405 6.483765 5.002443 5.135377 4.056093 5.228479 6.168928 4.938123 2.190885 6.781385 5.661184 5.366924 6.536154 1.089573 7.288551 5.971768 4.358326 6.020398 4.354269 4.472657 4.482031 7.649813 5.811751 4.532663 0.000000 6.909895 10.945702 7.709832 8.187529 8.740506 9.733317 6.308900 3.134120 2.100484 2.152899 5.073421 4.486285 5.383732 6.485389 7.264825 7.324696 7.533602 8.608968 8.659097 3.140439 9.212628 8.506639 1.078823 4.593952 5.178247 4.748447 4.625576 6.052886 7.093390 9.282619 9.369839 4.169891 8.307306 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2484348 0.1566524 0.1183274 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= 1.05D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.03D-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= 603 602 602 603 603 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67540767672 -2061.67540767685 -0.000000000121 -2061.67540768 2 2.055409761655e+03 -9.577752433480e+03 3.104554637478e+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. PT1225.900S Tue Aug 24 23:24:43 2021 GINC-DEPAZ10 PAULAPLA 24-Aug-2021 0 Wavefunction tetraconazole CONF209 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6754077 RMSD=2.173e-09 Dipole=-0.004988,-0.3057127,1.2295043 Quadrupole=1.1460764,-15.5936223,14.4475458,-6.4239187,3.1017209,2.0265136 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.6326401455 0.3307249943 -2.8619691696 0 -1.5353417085 4.9791637178 -0.1153495665 0 3.315764552 -0.7744039589 -0.8546586026 0 2.0041412741 0.9634878298 -0.7103677313 0 2.4218261481 1.0867481359 2.0277390019 0 4.256738461 1.1576265875 0.8122756997 0 1.4500014582 -0.9217974391 0.402932616 0 -1.2803873262 -3.1976880916 1.043087854 0 -2.2280560773 -3.8734533299 0.3382036375 0 -0.6517102482 -5.2979520895 1.1135056164 0 -0.9090186751 -1.0742784105 -0.182311458 0 -1.2896204073 -1.7434712924 1.1511043566 0 0.5185318276 -1.4181224845 -0.6133515555 0 -1.1137261668 0.4291264438 -0.1534766978 0 -1.4180923924 1.155551563 -1.312490586 0 -0.9337888061 1.1714204193 1.0199238419 0 2.4456012457 -0.1285797441 0.000340295 0 -1.5540707374 2.5400649061 -1.3202933156 0 -1.0605863222 2.5564287275 1.0514011295 0 -0.3501451887 -4.0593964132 1.4852467915 0 -1.370975734 3.2240298217 -0.1256135866 0 3.242944947 0.3437241796 1.2289745393 0 -1.8078182188 -5.1245814318 0.4156161834 0 -1.5580940295 -1.5031686869 -0.9488762149 0 -0.5902469014 -1.4906693537 1.9460431249 0 -2.2877491505 -1.4294786746 1.4551749822 0 0.6723635716 -2.4949802422 -0.6746642056 0 0.7505960433 -0.9720513275 -1.57846656 0 -0.6767430295 0.6656984362 1.9408728098 0 -1.7919134843 3.0665413488 -2.2343460351 0 -0.9126409098 3.1006766924 1.9748138482 0 0.5053002276 -3.7477519093 2.0636414411 0 3.6499873686 -0.4945988922 1.7935104672 0 -2.3534879197 -5.9356633644 -0.0407269616 Gaussian 16 24-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=Water) 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/water/CONF209/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF209 water 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 2356.1452515648 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 -0.0419431691 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.400127 0.000000 5.453193 7.561967 0.000000 4.272699 5.385874 2.182073 0.000000 6.396836 5.950034 3.545593 2.772523 0.000000 6.990610 7.000916 2.719714 2.725863 2.202108 0.000000 4.661660 6.633418 2.254846 2.258497 2.760198 3.517007 0.000000 5.274775 8.262438 5.531578 5.583737 5.747375 7.048532 3.611717 0.000000 5.317024 8.891254 6.462273 6.512065 7.005679 8.221257 4.716415 1.360734 0.000000 6.960505 10.387974 6.330641 7.041711 7.144708 8.115301 4.906408 2.193468 2.261671 0.000000 3.110985 6.086126 4.288446 3.594139 4.544105 5.714512 2.435310 2.479594 3.137862 4.425468 0.000000 4.530421 6.845298 5.115833 4.652050 4.749049 6.268434 2.956423 1.458252 2.465419 3.611465 1.539699 0.000000 3.569634 6.737334 2.880471 2.808650 4.107586 4.758265 1.465199 3.024360 3.804977 4.405063 1.530335 2.547267 0.000000 2.759508 4.569688 4.643332 3.211972 4.205984 5.505023 2.950811 3.822738 4.471652 5.883717 1.517552 2.540286 2.507604 0.000000 1.768404 4.008354 5.132615 3.480104 5.089876 6.059566 3.934974 4.951607 5.354598 6.936895 2.551196 3.806591 3.295923 1.401301 0.000000 4.032897 4.018659 5.035772 3.415930 3.504713 5.194697 3.231825 4.382896 5.252678 6.476195 2.547380 2.939459 3.388592 1.400088 2.382217 0.000000 5.003582 6.476908 1.380325 1.375720 2.363881 2.365118 1.335101 4.938597 5.998442 6.128204 3.490155 4.228949 2.398569 3.606038 4.277926 3.761626 0.000000 2.695203 2.720559 5.909130 3.939350 5.397148 6.342278 4.896779 6.211464 6.658685 8.256642 3.843771 4.952416 4.523571 2.451821 1.391197 2.781107 4.986293 0.000000 4.538223 2.730631 5.820649 3.877350 3.903895 5.503433 4.338389 5.758319 6.573813 7.865261 3.837584 4.307150 4.589343 2.445398 2.770966 1.391157 4.539532 2.422546 0.000000 6.310012 9.255386 5.450250 5.965966 5.870343 6.992396 3.775773 1.342906 2.208355 1.327838 3.464682 2.521463 3.483539 4.838937 6.013612 5.283806 5.047025 7.271409 6.667990 0.000000 3.990905 1.762843 6.203589 4.104071 4.856979 6.068017 5.042336 6.527827 7.164076 8.641582 4.323433 5.129590 5.035643 2.806856 2.385267 2.390940 5.081547 1.388737 1.388307 7.528962 0.000000 6.364536 6.791652 2.365806 2.383231 1.365410 1.365230 2.344896 5.747755 6.964906 6.856397 4.608824 4.990651 3.731045 4.571548 5.370603 4.263084 1.538951 5.859525 4.842311 5.688888 5.605295 0.000000 6.366602 10.121355 6.840230 7.270726 7.685665 8.740842 5.317607 2.093997 1.322087 1.361504 4.191696 3.498768 4.495388 5.625771 6.525206 6.385041 6.574501 7.862860 7.743416 2.098461 8.377534 7.488266 0.000000 2.651160 6.535742 4.928942 4.339447 5.604255 6.632780 3.348734 2.629912 2.779150 4.413086 1.092185 2.130667 2.105275 2.136326 2.687119 3.379254 4.338212 4.060259 4.552906 3.730737 4.801998 5.586056 3.877993 0.000000 5.246050 6.855748 4.859413 4.450871 3.965141 5.638454 2.620576 2.050740 3.308357 3.897730 2.192006 1.088559 2.790189 2.892686 4.278534 2.839444 3.854533 5.276810 4.171403 2.620752 5.208617 4.309588 4.126742 3.052449 0.000000 4.707995 6.641036 6.096214 5.369934 5.370226 7.066594 3.916087 2.076333 2.687787 4.214077 2.169891 1.089638 3.486279 2.724060 3.885699 2.964343 5.119911 4.898855 4.190038 3.266754 4.999451 5.812400 3.868436 2.513422 1.768109 0.000000 4.252288 7.813426 3.159169 3.706199 4.815847 5.329190 2.059330 2.694013 3.367272 3.578739 2.182103 2.783447 1.089516 3.465855 4.254787 4.346705 3.033126 5.543061 5.612410 2.856245 6.097849 4.276678 3.775555 2.456384 3.077488 3.799181 0.000000 3.004067 6.540886 2.672649 2.463997 4.476202 4.748074 2.101817 3.993858 4.578660 5.284562 2.171180 3.494013 1.088246 2.733056 3.049696 3.766066 2.465181 4.208694 4.758861 4.486610 4.921275 3.978039 5.269284 2.451228 3.806441 4.317842 1.772651 0.000000 4.908486 4.855021 5.082225 3.782181 3.128252 5.084778 3.067319 4.012002 5.057571 6.020821 2.754883 2.608343 3.506430 2.152492 3.372526 1.081653 3.761061 3.862403 2.124466 4.758233 3.361158 3.996801 6.093692 3.719061 2.158108 2.687194 4.318682 4.135852 0.000000 2.811400 2.866025 6.537949 4.599497 6.311937 7.036480 5.776859 7.088286 7.414294 9.081460 4.704969 5.903371 5.298867 3.427231 2.154401 3.862400 5.758398 1.081314 3.404583 8.166582 2.156095 6.690151 8.609126 4.752826 6.299827 5.837175 6.279792 4.817132 4.943693 0.000000 5.620098 2.878412 6.395434 4.503931 3.895816 5.643529 4.922722 6.377519 7.283358 8.446710 4.699303 4.928121 5.400593 3.421584 3.852968 2.152741 5.060082 3.403447 1.082028 7.198800 2.153389 5.042416 8.419460 5.491809 4.602741 4.762694 6.390880 5.655022 2.446614 4.300153 0.000000 6.742878 9.223409 5.025533 5.668989 5.200649 6.300948 3.411222 2.129033 3.234837 2.155122 3.767235 2.841057 3.548752 4.998317 6.256204 5.230543 4.595692 7.431599 6.574141 1.078633 7.544467 4.993150 3.156290 4.286142 2.511668 3.680455 3.015902 4.585808 4.570650 8.377618 6.994242 0.000000 7.089485 7.777754 2.683802 3.332301 2.015912 2.015147 2.637450 5.672603 6.934405 6.483765 5.002443 5.135377 4.056093 5.228479 6.168928 4.938123 2.190885 6.781385 5.661184 5.366924 6.536154 1.089573 7.288551 5.971768 4.358326 6.020398 4.354269 4.472657 4.482031 7.649813 5.811751 4.532663 0.000000 6.909895 10.945702 7.709832 8.187529 8.740506 9.733317 6.308900 3.134120 2.100484 2.152899 5.073421 4.486285 5.383732 6.485389 7.264825 7.324696 7.533602 8.608968 8.659097 3.140439 9.212628 8.506639 1.078823 4.593952 5.178247 4.748447 4.625576 6.052886 7.093390 9.282619 9.369839 4.169891 8.307306 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2484348 0.1566524 0.1183274 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= 1.05D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.03D-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= 603 602 602 603 603 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67540767672 -2061.67540767688 -0.000000000158 -2061.67540768 2 2.055409761655e+03 -9.577752433480e+03 3.104554637478e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0279 246.59 0.0069 0.000 93 95 0.15314 93 96 0.38050 94 95 0.53161 94 96 -0.21321 -2061.49063466 2 Singlet-A 5.5588 223.04 0.1281 0.000 93 95 -0.30583 93 96 0.12059 94 95 0.23246 94 96 0.57629 3 Singlet-A 5.6697 218.68 0.0000 0.000 94 97 -0.15434 94 98 0.67504 4 Singlet-A 5.9934 206.87 0.0003 0.000 93 97 -0.15165 93 98 0.66890 5 Singlet-A 6.0911 203.55 0.2228 0.000 92 95 -0.22714 92 96 0.20234 93 95 0.16278 93 96 0.21522 94 95 -0.18549 94 96 0.11034 94 97 0.51263 94 98 0.11515 6 Singlet-A 6.1081 202.98 0.0738 0.000 92 95 0.12345 92 96 0.58175 93 95 0.25123 93 96 -0.11196 94 96 0.11732 94 97 -0.20500 7 Singlet-A 6.1232 202.48 0.0570 0.000 92 95 0.58780 93 95 -0.10362 94 97 0.33528 8 Singlet-A 6.1805 200.61 0.4231 0.000 92 95 0.12968 92 96 -0.33719 93 95 0.50750 94 96 0.27343 9 Singlet-A 6.1909 200.27 0.4325 0.000 92 95 0.25948 93 96 0.49701 94 95 -0.32409 94 97 -0.21771 10 Singlet-A 6.2827 197.34 0.0061 0.000 94 99 0.66557 94 101 -0.13721 94 102 0.10321 PT37589.100S Tue Aug 24 23:50:55 2021 GINC-DEPAZ10 PAULAPLA 24-Aug-2021 0 Electronic spectrum tetraconazole CONF209 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6754077 RMSD=2.157e-09 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.6326401455 0.3307249943 -2.8619691696 0 -1.5353417085 4.9791637178 -0.1153495665 0 3.315764552 -0.7744039589 -0.8546586026 0 2.0041412741 0.9634878298 -0.7103677313 0 2.4218261481 1.0867481359 2.0277390019 0 4.256738461 1.1576265875 0.8122756997 0 1.4500014582 -0.9217974391 0.402932616 0 -1.2803873262 -3.1976880916 1.043087854 0 -2.2280560773 -3.8734533299 0.3382036375 0 -0.6517102482 -5.2979520895 1.1135056164 0 -0.9090186751 -1.0742784105 -0.182311458 0 -1.2896204073 -1.7434712924 1.1511043566 0 0.5185318276 -1.4181224845 -0.6133515555 0 -1.1137261668 0.4291264438 -0.1534766978 0 -1.4180923924 1.155551563 -1.312490586 0 -0.9337888061 1.1714204193 1.0199238419 0 2.4456012457 -0.1285797441 0.000340295 0 -1.5540707374 2.5400649061 -1.3202933156 0 -1.0605863222 2.5564287275 1.0514011295 0 -0.3501451887 -4.0593964132 1.4852467915 0 -1.370975734 3.2240298217 -0.1256135866 0 3.242944947 0.3437241796 1.2289745393 0 -1.8078182188 -5.1245814318 0.4156161834 0 -1.5580940295 -1.5031686869 -0.9488762149 0 -0.5902469014 -1.4906693537 1.9460431249 0 -2.2877491505 -1.4294786746 1.4551749822 0 0.6723635716 -2.4949802422 -0.6746642056 0 0.7505960433 -0.9720513275 -1.57846656 0 -0.6767430295 0.6656984362 1.9408728098 0 -1.7919134843 3.0665413488 -2.2343460351 0 -0.9126409098 3.1006766924 1.9748138482 0 0.5053002276 -3.7477519093 2.0636414411 0 3.6499873686 -0.4945988922 1.7935104672 0 -2.3534879197 -5.9356633644 -0.0407269616 Gaussian 16 24-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=Water) 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/water/CONF209/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point tetraconazole CONF209 water 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 2356.1452515648 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 -0.0419431691 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.400127 0.000000 5.453193 7.561967 0.000000 4.272699 5.385874 2.182073 0.000000 6.396836 5.950034 3.545593 2.772523 0.000000 6.990610 7.000916 2.719714 2.725863 2.202108 0.000000 4.661660 6.633418 2.254846 2.258497 2.760198 3.517007 0.000000 5.274775 8.262438 5.531578 5.583737 5.747375 7.048532 3.611717 0.000000 5.317024 8.891254 6.462273 6.512065 7.005679 8.221257 4.716415 1.360734 0.000000 6.960505 10.387974 6.330641 7.041711 7.144708 8.115301 4.906408 2.193468 2.261671 0.000000 3.110985 6.086126 4.288446 3.594139 4.544105 5.714512 2.435310 2.479594 3.137862 4.425468 0.000000 4.530421 6.845298 5.115833 4.652050 4.749049 6.268434 2.956423 1.458252 2.465419 3.611465 1.539699 0.000000 3.569634 6.737334 2.880471 2.808650 4.107586 4.758265 1.465199 3.024360 3.804977 4.405063 1.530335 2.547267 0.000000 2.759508 4.569688 4.643332 3.211972 4.205984 5.505023 2.950811 3.822738 4.471652 5.883717 1.517552 2.540286 2.507604 0.000000 1.768404 4.008354 5.132615 3.480104 5.089876 6.059566 3.934974 4.951607 5.354598 6.936895 2.551196 3.806591 3.295923 1.401301 0.000000 4.032897 4.018659 5.035772 3.415930 3.504713 5.194697 3.231825 4.382896 5.252678 6.476195 2.547380 2.939459 3.388592 1.400088 2.382217 0.000000 5.003582 6.476908 1.380325 1.375720 2.363881 2.365118 1.335101 4.938597 5.998442 6.128204 3.490155 4.228949 2.398569 3.606038 4.277926 3.761626 0.000000 2.695203 2.720559 5.909130 3.939350 5.397148 6.342278 4.896779 6.211464 6.658685 8.256642 3.843771 4.952416 4.523571 2.451821 1.391197 2.781107 4.986293 0.000000 4.538223 2.730631 5.820649 3.877350 3.903895 5.503433 4.338389 5.758319 6.573813 7.865261 3.837584 4.307150 4.589343 2.445398 2.770966 1.391157 4.539532 2.422546 0.000000 6.310012 9.255386 5.450250 5.965966 5.870343 6.992396 3.775773 1.342906 2.208355 1.327838 3.464682 2.521463 3.483539 4.838937 6.013612 5.283806 5.047025 7.271409 6.667990 0.000000 3.990905 1.762843 6.203589 4.104071 4.856979 6.068017 5.042336 6.527827 7.164076 8.641582 4.323433 5.129590 5.035643 2.806856 2.385267 2.390940 5.081547 1.388737 1.388307 7.528962 0.000000 6.364536 6.791652 2.365806 2.383231 1.365410 1.365230 2.344896 5.747755 6.964906 6.856397 4.608824 4.990651 3.731045 4.571548 5.370603 4.263084 1.538951 5.859525 4.842311 5.688888 5.605295 0.000000 6.366602 10.121355 6.840230 7.270726 7.685665 8.740842 5.317607 2.093997 1.322087 1.361504 4.191696 3.498768 4.495388 5.625771 6.525206 6.385041 6.574501 7.862860 7.743416 2.098461 8.377534 7.488266 0.000000 2.651160 6.535742 4.928942 4.339447 5.604255 6.632780 3.348734 2.629912 2.779150 4.413086 1.092185 2.130667 2.105275 2.136326 2.687119 3.379254 4.338212 4.060259 4.552906 3.730737 4.801998 5.586056 3.877993 0.000000 5.246050 6.855748 4.859413 4.450871 3.965141 5.638454 2.620576 2.050740 3.308357 3.897730 2.192006 1.088559 2.790189 2.892686 4.278534 2.839444 3.854533 5.276810 4.171403 2.620752 5.208617 4.309588 4.126742 3.052449 0.000000 4.707995 6.641036 6.096214 5.369934 5.370226 7.066594 3.916087 2.076333 2.687787 4.214077 2.169891 1.089638 3.486279 2.724060 3.885699 2.964343 5.119911 4.898855 4.190038 3.266754 4.999451 5.812400 3.868436 2.513422 1.768109 0.000000 4.252288 7.813426 3.159169 3.706199 4.815847 5.329190 2.059330 2.694013 3.367272 3.578739 2.182103 2.783447 1.089516 3.465855 4.254787 4.346705 3.033126 5.543061 5.612410 2.856245 6.097849 4.276678 3.775555 2.456384 3.077488 3.799181 0.000000 3.004067 6.540886 2.672649 2.463997 4.476202 4.748074 2.101817 3.993858 4.578660 5.284562 2.171180 3.494013 1.088246 2.733056 3.049696 3.766066 2.465181 4.208694 4.758861 4.486610 4.921275 3.978039 5.269284 2.451228 3.806441 4.317842 1.772651 0.000000 4.908486 4.855021 5.082225 3.782181 3.128252 5.084778 3.067319 4.012002 5.057571 6.020821 2.754883 2.608343 3.506430 2.152492 3.372526 1.081653 3.761061 3.862403 2.124466 4.758233 3.361158 3.996801 6.093692 3.719061 2.158108 2.687194 4.318682 4.135852 0.000000 2.811400 2.866025 6.537949 4.599497 6.311937 7.036480 5.776859 7.088286 7.414294 9.081460 4.704969 5.903371 5.298867 3.427231 2.154401 3.862400 5.758398 1.081314 3.404583 8.166582 2.156095 6.690151 8.609126 4.752826 6.299827 5.837175 6.279792 4.817132 4.943693 0.000000 5.620098 2.878412 6.395434 4.503931 3.895816 5.643529 4.922722 6.377519 7.283358 8.446710 4.699303 4.928121 5.400593 3.421584 3.852968 2.152741 5.060082 3.403447 1.082028 7.198800 2.153389 5.042416 8.419460 5.491809 4.602741 4.762694 6.390880 5.655022 2.446614 4.300153 0.000000 6.742878 9.223409 5.025533 5.668989 5.200649 6.300948 3.411222 2.129033 3.234837 2.155122 3.767235 2.841057 3.548752 4.998317 6.256204 5.230543 4.595692 7.431599 6.574141 1.078633 7.544467 4.993150 3.156290 4.286142 2.511668 3.680455 3.015902 4.585808 4.570650 8.377618 6.994242 0.000000 7.089485 7.777754 2.683802 3.332301 2.015912 2.015147 2.637450 5.672603 6.934405 6.483765 5.002443 5.135377 4.056093 5.228479 6.168928 4.938123 2.190885 6.781385 5.661184 5.366924 6.536154 1.089573 7.288551 5.971768 4.358326 6.020398 4.354269 4.472657 4.482031 7.649813 5.811751 4.532663 0.000000 6.909895 10.945702 7.709832 8.187529 8.740506 9.733317 6.308900 3.134120 2.100484 2.152899 5.073421 4.486285 5.383732 6.485389 7.264825 7.324696 7.533602 8.608968 8.659097 3.140439 9.212628 8.506639 1.078823 4.593952 5.178247 4.748447 4.625576 6.052886 7.093390 9.282619 9.369839 4.169891 8.307306 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2484348 0.1566524 0.1183274 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= 1.01D-06 NBF= 1012 NBsUse= 1009 1.00D-06 EigRej= 6.66D-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= 1132 1132 1132 1132 1132 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67847593013 -2061.75914110502 -0.080665174892 -2061.75905295763 0.000088147397 -2061.75988497382 -0.000832016195 -2061.75994030493 -0.000055331113 -2061.75994338223 -0.000003077300 -2061.75994399842 -0.000000616186 -2061.75994404846 -0.000000050040 -2061.75994405340 -0.000000004939 -2061.75994405376 -0.000000000363 -2061.75994405376 0.000000000003 -2061.75994405413 -0.000000000368 -2061.75994405383 0.000000000296 -2061.75994405 13 2.054993163816e+03 -9.577988300256e+03 3.105122565716e+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. PT35954.500S Wed Aug 25 00:15:57 2021 GINC-DEPAZ10 PAULAPLA 25-Aug-2021 0 Single Point tetraconazole CONF209 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7599441 RMSD=1.254e-09 Dipole=-0.0020795,-0.2746894,1.2225715 Quadrupole=1.3241552,-15.5484456,14.2242904,-6.2414108,2.9381937,1.960744 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.6326401455 0.3307249943 -2.8619691696 0 -1.5353417085 4.9791637178 -0.1153495665 0 3.315764552 -0.7744039589 -0.8546586026 0 2.0041412741 0.9634878298 -0.7103677313 0 2.4218261481 1.0867481359 2.0277390019 0 4.256738461 1.1576265875 0.8122756997 0 1.4500014582 -0.9217974391 0.402932616 0 -1.2803873262 -3.1976880916 1.043087854 0 -2.2280560773 -3.8734533299 0.3382036375 0 -0.6517102482 -5.2979520895 1.1135056164 0 -0.9090186751 -1.0742784105 -0.182311458 0 -1.2896204073 -1.7434712924 1.1511043566 0 0.5185318276 -1.4181224845 -0.6133515555 0 -1.1137261668 0.4291264438 -0.1534766978 0 -1.4180923924 1.155551563 -1.312490586 0 -0.9337888061 1.1714204193 1.0199238419 0 2.4456012457 -0.1285797441 0.000340295 0 -1.5540707374 2.5400649061 -1.3202933156 0 -1.0605863222 2.5564287275 1.0514011295 0 -0.3501451887 -4.0593964132 1.4852467915 0 -1.370975734 3.2240298217 -0.1256135866 0 3.242944947 0.3437241796 1.2289745393 0 -1.8078182188 -5.1245814318 0.4156161834 0 -1.5580940295 -1.5031686869 -0.9488762149 0 -0.5902469014 -1.4906693537 1.9460431249 0 -2.2877491505 -1.4294786746 1.4551749822 0 0.6723635716 -2.4949802422 -0.6746642056 0 0.7505960433 -0.9720513275 -1.57846656 0 -0.6767430295 0.6656984362 1.9408728098 0 -1.7919134843 3.0665413488 -2.2343460351 0 -0.9126409098 3.1006766924 1.9748138482 0 0.5053002276 -3.7477519093 2.0636414411 0 3.6499873686 -0.4945988922 1.7935104672 0 -2.3534879197 -5.9356633644 -0.0407269616