Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Novaluron CONF27 water EM64L-G16RevC.01 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 123 123 766 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C17H9ClF8N2O4)] C1[X(C17H9ClF8N2O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 483.6331255999998 0 1 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;8;9;14;15;10;11;12;13;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9022,-2.6244,-.0166;4.0624,1.6013,-.1757;3.592,-.1678,-1.3091;5.4142,-1.6234,.1149;-6.8089,-1.2369,1.837;-6.4365,1.0532,-2.2142;8.1786,-.7347,-.369;7.8039,1.2845,.2452;8.0598,.8326,-1.8413;3.2354,-.1745,.8944;6.231,.2065,-.9034;-2.6974,2.427,.1331;-4.5435,-1.2693,.0198;-2.2793,.1903,.3166;-4.4397,1.0075,.0205;1.8715,-.033,.7236;-.8893,.1877,.4527;4.0354,.2541,-.1111;1.1219,-1.1253,.3108;1.2363,1.1583,1.0146;-.248,-1.0193,.1761;-.1377,1.278,.8868;5.4492,-.2639,.1493;-6.5724,-.0761,-.1735;-3.0697,1.2701,.1566;-5.0914,-.1853,-.0468;-7.3917,-.6444,.7928;-7.2008,.5301,-1.2516;-8.7669,-.5954,.7225;-8.5726,.5925,-1.3736;-9.348,.029,-.3717;7.5555,.3907,-.7065;1.8098,2.0028,1.372;-.8237,-1.8761,-.1508;-.5985,2.2163,1.1458;5.8018,.0574,1.1323;-2.7283,-.7178,.2448;-4.9978,1.8516,-.0276;-9.3697,-1.0341,1.5057;-9.0224,1.0679,-2.2343;-10.4254,.0742,-.4464; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461719/Gau-1597298.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461719/" chk=opt-b3lyp-pople.chk #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 Novaluron CONF27 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 36 37 38 39 40 41 35 19 19 19 19 19 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 1 1 1 1 1 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 6 7 8 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 27 28 29 29 30 30 31 19 18 18 23 27 28 32 32 32 16 18 23 32 25 26 17 25 37 25 26 38 19 20 21 22 23 21 22 33 34 35 36 26 27 28 29 30 31 39 31 40 41 1.7215 1.349 1.3453 1.3603 1.3346 1.3359 1.3299 1.3291 1.3181 1.3818 1.3545 1.3931 1.3516 1.2155 1.2164 1.3966 1.3478 1.0156 1.4015 1.3609 1.0131 1.3876 1.381 1.3945 1.3936 1.5281 1.3806 1.3851 1.0816 1.0828 1.077 1.0926 1.4905 1.3885 1.3873 1.3778 1.3786 1.3874 1.0813 1.3865 1.0813 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 16 23 17 17 25 25 25 26 10 10 19 14 14 21 2 2 2 3 3 10 1 1 16 16 16 22 17 17 19 17 17 20 4 4 4 11 11 18 26 26 27 12 12 14 13 13 15 5 5 24 6 6 24 27 27 31 28 28 31 29 29 30 7 7 7 8 8 9 10 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 18 32 25 37 37 26 38 38 19 20 20 21 22 22 3 10 23 10 23 23 16 21 21 22 33 33 19 34 34 20 35 35 11 18 36 18 36 36 27 28 28 14 15 15 15 24 24 24 29 29 24 30 30 31 39 39 31 40 40 30 41 41 8 9 11 9 11 11 117.3096 119.0645 126.6374 116.4363 116.6644 129.5818 112.7642 117.6534 119.2988 121.0865 119.5495 116.1009 124.4464 119.4048 106.0881 111.3114 109.1577 111.5395 110.5098 108.2212 119.8146 119.872 120.3094 120.7561 119.9466 119.2769 120.2233 120.0207 119.7551 119.7437 121.725 118.5222 109.4351 108.099 108.9624 106.0208 113.5453 110.6216 119.8158 123.2398 116.8967 125.8176 118.4177 115.7616 124.2391 121.1635 114.5758 117.9393 119.4411 122.6084 118.16 119.1988 122.6331 118.3079 120.3404 121.3517 118.303 120.2849 121.4117 121.2359 119.391 119.3727 107.4439 108.8425 112.3816 108.6322 112.2812 107.1668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 D84 D85 D86 D87 D88 18 18 16 16 16 32 32 32 23 23 23 25 25 37 37 17 17 37 37 26 26 38 38 25 25 38 38 10 10 20 20 10 10 19 19 14 14 22 22 14 14 21 21 2 2 2 3 3 3 10 10 10 1 1 16 16 16 16 33 33 27 27 28 28 26 26 28 28 26 26 27 27 5 5 24 24 6 6 24 24 27 27 39 39 28 28 40 40 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 16 16 18 18 18 23 23 23 32 32 32 17 17 17 17 25 25 25 25 25 25 25 25 26 26 26 26 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 21 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 19 20 2 3 23 4 18 36 7 8 9 21 22 21 22 12 15 12 15 12 14 12 14 13 24 13 24 1 21 1 21 22 33 22 33 19 34 19 34 20 35 20 35 4 11 36 4 11 36 4 11 36 17 34 17 34 17 35 17 35 13 15 13 15 5 29 5 29 6 30 6 30 31 39 31 39 31 40 31 40 30 41 30 41 29 41 29 41 99.1219 -83.8306 72.0455 -46.2337 -168.0025 -90.2404 153.3965 31.74 60.3724 -60.8986 179.8956 -159.9888 22.5521 13.9029 -163.5562 -1.6618 178.9993 -175.5413 5.1198 176.6323 -3.9772 -3.6738 175.7167 0.8609 179.1821 -178.8205 -0.4993 -1.4148 177.8566 -178.5084 0.7631 -177.6568 0.6912 -0.6166 177.7314 -178.6352 1.7055 -1.0404 179.3003 178.5636 -0.322 1.1829 -177.7027 -175.6999 -58.4386 65.0741 -59.3933 57.868 -178.6193 63.0068 -179.7319 -56.2192 179.3383 -1.0015 0.0672 179.7274 -0.3598 178.5614 -178.7187 0.2025 57.9124 -120.4657 -119.4952 62.1267 2.2255 -179.0009 179.7942 -1.4321 -0.7455 178.2104 -178.2234 0.7325 179.8511 -0.0709 1.0951 -178.8269 179.2098 -0.5823 0.2643 -179.5278 -0.0199 179.7739 179.9012 -0.3049 -0.6352 179.5709 179.1545 -0.6394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 798 A 766 A 1241 798 3372.5241834289 41 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= 766 RedAO= T EigKep= 1.03D-06 NBF= 766 NBsUse= 765 1.00D-06 EigRej= 4.50D-07 NBFU= 765 Berny optimization. local minimum Step number 19 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00364 0.00475 0.00721 0.01485 0.01693 0.01808 0.01837 0.01989 0.02000 0.02079 0.02183 0.02216 0.02230 0.02253 0.02255 0.02263 0.02274 0.02285 0.02293 0.02298 0.02311 0.02316 0.02323 0.02334 0.02343 0.02359 0.02396 0.03062 0.03210 0.05171 0.05749 0.06079 0.08094 0.08930 0.09501 0.12152 0.15396 0.15825 0.15908 0.15992 0.16001 0.16004 0.16024 0.16084 0.16246 0.17097 0.17437 0.19141 0.20740 0.21637 0.22224 0.22366 0.22769 0.23216 0.23367 0.23642 0.23681 0.24062 0.24423 0.24613 0.24937 0.24973 0.24980 0.25000 0.25014 0.25024 0.25151 0.25261 0.25773 0.26714 0.28395 0.29623 0.32098 0.32617 0.34133 0.34955 0.35198 0.35698 0.35824 0.35832 0.35842 0.35903 0.36877 0.41186 0.42908 0.43275 0.43795 0.44256 0.44645 0.45097 0.45570 0.46648 0.47455 0.47651 0.47839 0.48142 0.48495 0.48556 0.49062 0.49783 0.50341 0.50994 0.52679 0.53527 0.54695 0.55123 0.55923 0.56410 0.57641 0.58278 0.59309 0.61788 0.62273 0.73457 0.96689 0.97390 -7.34983301e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 D82 D83 D84 D85 D86 D87 D88 3.31084 2.58356 2.57696 2.59642 2.55693 2.56426 2.54170 2.54175 2.51549 2.65507 2.57065 2.65749 2.57618 2.31853 2.32101 2.66163 2.55958 1.92628 2.67184 2.59161 1.91526 2.63458 2.62067 2.64733 2.64515 2.90671 2.62073 2.62740 2.04490 2.04652 2.03707 2.05989 2.82451 2.64209 2.63932 2.61149 2.61189 2.63387 2.04503 2.63254 2.04495 2.04611 2.05013 2.04905 2.22043 2.04337 2.01513 2.26602 1.95749 2.05891 2.08669 2.10138 2.09336 2.02988 2.16185 2.09097 1.84443 1.95158 1.89745 1.95334 1.92975 1.88694 2.10126 2.08489 2.09703 2.10373 2.07850 2.10091 2.09355 2.09822 2.09141 2.08750 2.10690 2.08874 1.89982 1.89379 1.90546 1.86696 1.97301 1.92300 2.10627 2.15436 2.02152 2.20378 2.06241 2.01699 2.15435 2.11775 2.01103 2.06682 2.06675 2.14928 2.06361 2.06655 2.15285 2.06798 2.08632 2.12889 2.06526 2.08737 2.13054 2.10936 2.08707 2.08676 1.87202 1.89864 1.96315 1.89501 1.95944 1.87406 1.81639 -1.38901 1.17931 -0.88627 -3.01570 -1.64901 2.59117 0.47148 0.97423 -1.13922 3.06243 -2.82281 0.35235 0.21478 -2.89325 -0.04178 3.10372 -3.08081 0.06469 3.08779 -0.05737 -0.01004 3.12798 0.06251 -3.08987 -3.12497 0.00583 -0.04389 3.09575 -3.12197 0.01767 -3.09559 0.03606 -0.01805 3.11360 -3.12506 0.02066 -0.01559 3.13013 3.12213 -0.00804 0.01522 -3.11495 -3.07472 -1.02774 1.12325 -1.05737 0.98960 3.14059 1.08650 3.13348 -0.99872 3.13881 -0.00689 -0.00085 3.13664 0.00158 3.13187 -3.12995 0.00034 0.82114 -2.30991 -2.26954 0.88259 0.06659 -3.10329 -3.12220 -0.00889 -0.03312 3.08772 -3.12607 -0.00523 3.12855 -0.01079 0.01524 -3.12410 3.13303 -0.00537 0.01222 -3.12618 -0.00766 3.13396 3.13162 -0.00995 -0.00547 3.13610 3.13285 -0.00877 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 -0.00001 -0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00004 -0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00003 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00004 0.00002 0.00008 0.00008 0.00007 0.00004 0.00003 0.00003 0.00021 0.00021 0.00020 -0.00047 -0.00050 -0.00026 -0.00028 0.00010 0.00008 -0.00011 -0.00013 0.00007 0.00009 -0.00003 -0.00001 -0.00002 -0.00002 0.00008 0.00008 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00004 -0.00000 0.00001 -0.00001 -0.00003 0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00012 -0.00012 -0.00013 -0.00013 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00012 -0.00013 0.00008 0.00009 0.00010 0.00004 0.00002 0.00001 0.00004 0.00008 0.00006 0.00007 0.00008 0.00019 0.00021 0.00009 0.00005 -0.00003 -0.00007 0.00004 0.00008 -0.00006 -0.00002 0.00001 0.00001 0.00011 0.00011 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00004 0.00003 0.00002 0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00003 0.00003 0.00002 0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00003 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00015 -0.00014 -0.00014 -0.00013 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00003 0.00004 0.00001 -0.00005 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00000 -0.00000 -0.00002 0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 0.00004 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00000 0.00002 -0.00008 -0.00011 0.00015 0.00017 0.00018 0.00007 0.00005 0.00004 0.00026 0.00029 0.00026 -0.00041 -0.00042 -0.00007 -0.00008 0.00020 0.00014 -0.00014 -0.00020 0.00011 0.00016 -0.00008 -0.00003 -0.00001 -0.00001 0.00019 0.00019 -0.00003 -0.00003 0.00001 0.00001 0.00003 0.00006 -0.00000 0.00002 0.00002 0.00000 0.00004 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00003 0.00005 0.00005 0.00002 0.00004 0.00004 0.00001 0.00003 0.00004 -0.00003 -0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00027 -0.00026 -0.00026 -0.00026 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00003 0.00001 -0.00002 -0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00002 -0.00001 3.31084 2.58353 2.57700 2.59644 2.55688 2.56424 2.54172 2.54173 2.51549 2.65509 2.57065 2.65750 2.57618 2.31854 2.32101 2.66161 2.55957 1.92628 2.67182 2.59164 1.91526 2.63458 2.62064 2.64734 2.64513 2.90668 2.62070 2.62742 2.04490 2.04652 2.03706 2.05989 2.82448 2.64210 2.63933 2.61150 2.61189 2.63386 2.04503 2.63253 2.04495 2.04611 2.05012 2.04903 2.22047 2.04338 2.01512 2.26604 1.95749 2.05889 2.08670 2.10136 2.09336 2.02985 2.16188 2.09097 1.84442 1.95158 1.89747 1.95334 1.92974 1.88695 2.10125 2.08491 2.09702 2.10373 2.07848 2.10092 2.09355 2.09821 2.09142 2.08748 2.10690 2.08874 1.89982 1.89380 1.90544 1.86699 1.97300 1.92299 2.10625 2.15439 2.02151 2.20376 2.06240 2.01702 2.15433 2.11775 2.01105 2.06684 2.06674 2.14927 2.06363 2.06652 2.15285 2.06799 2.08630 2.12890 2.06527 2.08736 2.13055 2.10936 2.08707 2.08676 1.87200 1.89864 1.96314 1.89503 1.95944 1.87407 1.81632 -1.38912 1.17946 -0.88610 -3.01552 -1.64894 2.59122 0.47152 0.97448 -1.13893 3.06269 -2.82321 0.35193 0.21471 -2.89333 -0.04158 3.10386 -3.08095 0.06449 3.08790 -0.05721 -0.01012 3.12795 0.06251 -3.08988 -3.12478 0.00602 -0.04392 3.09572 -3.12196 0.01767 -3.09556 0.03612 -0.01806 3.11363 -3.12504 0.02066 -0.01555 3.13014 3.12211 -0.00806 0.01519 -3.11498 -3.07469 -1.02769 1.12330 -1.05736 0.98964 3.14063 1.08651 3.13351 -0.99868 3.13879 -0.00689 -0.00087 3.13664 0.00160 3.13188 -3.12996 0.00033 0.82087 -2.31017 -2.26981 0.88234 0.06660 -3.10330 -3.12218 -0.00890 -0.03309 3.08773 -3.12604 -0.00523 3.12853 -0.01079 0.01525 -3.12407 3.13301 -0.00538 0.01222 -3.12617 -0.00766 3.13396 3.13161 -0.00996 -0.00547 3.13610 3.13283 -0.00878 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001329 0.000342 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.949970e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 6 7 8 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 27 28 29 29 30 30 31 19 18 18 23 27 28 32 32 32 16 18 23 32 25 26 17 25 37 25 26 38 19 20 21 22 23 21 22 33 34 35 36 26 27 28 29 30 31 39 31 40 41 1.752 1.3672 1.3637 1.374 1.3531 1.3569 1.345 1.345 1.3311 1.405 1.3603 1.4063 1.3633 1.2269 1.2282 1.4085 1.3545 1.0193 1.4139 1.3714 1.0135 1.3942 1.3868 1.4009 1.3998 1.5382 1.3868 1.3904 1.0821 1.083 1.078 1.09 1.4947 1.3981 1.3967 1.3819 1.3822 1.3938 1.0822 1.3931 1.0821 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 16 23 17 17 25 25 25 26 10 10 19 14 14 21 2 2 2 3 3 10 1 1 16 16 16 22 17 17 19 17 17 20 4 4 4 11 11 18 26 26 27 12 12 14 13 13 15 5 5 24 6 6 24 27 27 31 28 28 31 29 29 30 7 7 7 8 8 9 10 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 18 32 25 37 37 26 38 38 19 20 20 21 22 22 3 10 23 10 23 23 16 21 21 22 33 33 19 34 34 20 35 35 11 18 36 18 36 36 27 28 28 14 15 15 15 24 24 24 29 29 24 30 30 31 39 39 31 40 40 30 41 41 8 9 11 9 11 11 117.4639 117.4018 127.2214 117.0766 115.4586 129.8335 112.1557 117.9666 119.5584 120.4 119.9406 116.3038 123.8649 119.8036 105.6778 111.8175 108.716 111.9182 110.5665 108.1137 120.3935 119.4556 120.1508 120.5348 119.0893 120.3735 119.9518 120.2191 119.8287 119.6047 120.7164 119.6757 108.8519 108.5062 109.175 106.9688 113.0452 110.1797 120.6804 123.4358 115.8245 126.2671 118.1676 115.5649 123.435 121.3383 115.2237 118.42 118.4161 123.1447 118.2361 118.4046 123.349 118.4863 119.5373 121.9763 118.331 119.5978 122.071 120.8575 119.5802 119.5623 107.259 108.784 112.4803 108.576 112.2675 107.3755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D81 D82 D83 D84 D85 D86 D87 18 18 16 16 16 32 32 32 23 23 23 25 25 37 37 17 17 37 37 26 26 38 38 25 25 38 38 10 10 20 20 10 10 19 19 14 14 22 22 14 14 21 21 2 2 2 3 3 3 10 10 10 1 1 16 16 16 16 33 33 27 27 28 28 26 26 28 28 26 26 27 27 5 5 24 24 6 6 24 24 27 27 39 39 28 28 40 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 16 16 18 18 18 23 23 23 32 32 32 17 17 17 17 25 25 25 25 25 25 25 25 26 26 26 26 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 21 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 19 20 2 3 23 4 18 36 7 8 9 21 22 21 22 12 15 12 15 12 14 12 14 13 24 13 24 1 21 1 21 22 33 22 33 19 34 19 34 20 35 20 35 4 11 36 4 11 36 4 11 36 17 34 17 34 17 35 17 35 13 15 13 15 5 29 5 29 6 30 6 30 31 39 31 39 31 40 31 40 30 41 30 41 29 41 29 104.0717 -79.5843 67.5693 -50.7793 -172.7868 -94.4813 148.4634 27.0135 55.819 -65.2726 175.4644 -161.7349 20.1883 12.3058 -165.771 -2.3938 177.8299 -176.5173 3.7065 176.9173 -3.2873 -0.5752 179.2202 3.5818 -177.0364 -179.0477 0.3342 -2.5148 177.3732 -178.8758 1.0122 -177.3645 2.0663 -1.0345 178.3963 -179.0528 1.1836 -0.8931 179.3433 178.8851 -0.4604 0.872 -178.4735 -176.1683 -58.8852 64.3574 -60.5829 56.7001 179.9428 62.2519 179.535 -57.2224 179.8406 -0.3949 -0.0484 179.716 0.0906 179.443 -179.3328 0.0196 47.0479 -132.3481 -130.0351 50.5689 3.8153 -177.8055 -178.8888 -0.5096 -1.8976 176.9132 -179.1107 -0.2999 179.2527 -0.6182 0.8734 -178.9975 179.5093 -0.3079 0.7003 -179.1169 -0.4389 179.5626 179.4287 -0.5698 -0.3133 179.6852 179.4991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0436212838 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 0 0 0 0 0 0 0 483.6331255999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;8;9;14;15;10;11;12;13;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9022,-2.6244,-.0166;4.0624,1.6013,-.1757;3.592,-.1678,-1.3091;5.4142,-1.6234,.1149;-6.8089,-1.2369,1.837;-6.4365,1.0532,-2.2142;8.1786,-.7347,-.369;7.8039,1.2845,.2452;8.0598,.8326,-1.8413;3.2354,-.1745,.8944;6.231,.2065,-.9035;-2.6974,2.427,.1331;-4.5435,-1.2693,.0198;-2.2793,.1903,.3166;-4.4397,1.0075,.0205;1.8715,-.0329,.7236;-.8893,.1877,.4527;4.0354,.2541,-.1111;1.1219,-1.1253,.3108;1.2363,1.1583,1.0146;-.248,-1.0193,.1761;-.1377,1.278,.8868;5.4492,-.2639,.1493;-6.5724,-.0761,-.1735;-3.0697,1.2701,.1566;-5.0914,-.1853,-.0468;-7.3917,-.6444,.7928;-7.2008,.5301,-1.2516;-8.7669,-.5954,.7225;-8.5726,.5924,-1.3736;-9.348,.029,-.3717;7.5555,.3907,-.7065;1.8098,2.0028,1.372;-.8237,-1.8761,-.1508;-.5985,2.2164,1.1458;5.8018,.0574,1.1323;-2.7283,-.7178,.2448;-4.9978,1.8516,-.0276;-9.3697,-1.0341,1.5057;-9.0224,1.0679,-2.2343;-10.4254,.0742,-.4464; 0.000000 4.748518 0.000000 3.249791 2.152953 0.000000 3.654227 3.508550 2.732543 0.000000 9.013544 11.414533 10.918741 12.349823 0.000000 9.374903 10.709021 10.143013 12.370424 4.668592 0.000000 6.564134 4.736747 4.716131 2.943743 15.157238 14.839197 0.000000 7.083638 3.778373 4.718564 3.766058 14.913888 14.453057 2.143533 0.000000 7.293574 4.398149 4.609238 4.105784 15.456050 14.502753 2.153663 2.150138 0.000000 2.934184 2.232153 2.232145 2.730213 10.144169 10.233074 5.132747 4.839561 5.636754 0.000000 5.247758 2.679141 2.696093 2.247772 13.402681 12.763251 2.228120 2.226107 2.148478 3.514428 0.000000 6.833440 6.817049 6.954777 9.066606 5.764741 4.623663 11.337320 10.563831 11.052455 6.522651 9.258579 0.000000 6.586729 9.074160 8.316590 9.964433 2.904318 3.737436 12.739232 12.610735 12.912181 7.904074 10.914224 4.133257 0.000000 5.051608 6.515412 6.102708 7.906933 4.986547 4.942885 10.521049 10.142624 10.581372 5.556835 8.597321 2.282853 2.710197 0.000000 7.308327 8.525056 8.225357 10.199438 3.734994 2.997241 12.743889 12.248745 12.638549 7.814533 10.740505 2.250183 2.279151 2.328665 0.000000 2.695299 2.877430 2.666463 3.930714 8.833922 8.878821 6.439349 6.095707 6.754445 1.381788 4.659387 5.222534 6.570860 4.176672 6.434881 0.000000 3.990087 5.187746 4.828275 6.567179 6.243966 6.215567 9.151618 8.764555 9.260903 4.164025 7.248327 2.895858 3.957708 1.396649 3.669336 2.782814 0.000000 3.584061 1.348954 1.345273 2.340331 11.118275 10.710829 4.267359 3.923039 4.418598 1.354512 2.334719 7.078915 8.714078 6.329457 8.509474 2.336976 4.957286 0.000000 1.721531 4.039520 3.105241 4.325573 8.077008 8.261378 7.100132 7.103575 7.523275 2.389871 5.417697 5.218900 5.674655 3.646716 5.963507 1.387631 2.405970 3.251060 0.000000 3.976924 3.098438 3.564730 5.099237 8.434306 8.325094 7.327583 6.613751 7.404223 2.405677 5.434374 4.226118 6.347308 3.712573 5.764277 1.381048 2.403268 3.149561 2.392288 0.000000 2.690193 5.056813 4.204382 5.694679 6.771291 6.950265 8.449013 8.375306 8.747535 3.655650 6.681768 4.228283 4.305572 2.368310 4.658526 2.401064 1.394476 4.477925 1.380571 2.765523 0.000000 4.495146 4.344512 4.563204 6.311684 7.192482 7.024335 8.648045 7.967494 8.651005 3.672541 6.701785 2.905195 5.162471 2.468692 4.396617 2.404619 1.393558 4.411217 2.773787 1.385088 2.407235 0.000000 4.263890 2.346844 2.363331 1.360340 12.411908 12.189787 2.817749 2.819794 3.461193 2.337558 1.393123 8.579517 10.043990 7.743635 9.971092 3.630850 6.361801 1.528094 4.415199 4.529936 5.747165 5.842525 0.000000 8.850898 10.766343 10.228087 12.089517 2.333555 2.336321 14.767003 14.446646 14.754976 9.866277 12.827354 4.623411 2.361705 4.329249 2.400130 8.491584 5.723637 10.613147 7.780589 7.994441 6.403906 6.660588 12.027448 0.000000 6.318047 7.147538 6.970928 8.963841 4.805278 4.123461 11.437624 10.873962 11.315837 6.510405 9.421156 1.215543 2.939312 1.347754 1.401530 5.141512 2.452273 7.182344 4.830215 4.392031 3.633706 3.021552 8.655929 3.767041 0.000000 7.406815 9.327417 8.774663 10.604778 2.757634 2.835615 13.285234 12.982053 13.312002 8.379799 11.361507 3.547932 1.216436 2.860257 1.360875 7.007047 4.248094 9.137565 6.294118 6.555216 4.919695 5.248959 10.542711 1.490465 2.499372 0.000000 9.536920 11.712311 11.193159 12.861143 1.334619 3.582778 15.613825 15.327317 15.743837 10.637956 13.754257 5.648494 3.016671 5.201951 3.469821 9.283634 6.564254 11.497943 8.540749 8.817063 7.180039 7.504970 12.862657 1.388459 4.769691 2.491429 0.000000 9.712976 11.365114 10.815523 12.870252 3.579840 1.335874 15.456548 15.098052 15.275003 10.677831 13.440246 5.079043 3.451917 5.176511 3.077357 9.301920 6.546562 11.297316 8.628359 8.758676 7.265017 7.417503 12.752113 1.387300 4.426816 2.532372 2.365416 0.000000 10.885431 13.046962 12.532036 14.231242 2.342500 4.095509 16.981129 16.683884 17.080651 12.010855 15.107057 6.805985 4.334139 6.547584 4.667646 10.653237 7.921005 12.857460 9.911466 10.159887 8.546859 8.831690 14.231489 2.426535 6.021498 3.777476 1.377821 2.759777 0.000000 11.041327 12.731677 12.188466 14.239193 4.094513 2.341321 16.833634 16.470814 16.640658 12.048211 14.816063 6.336686 4.651995 6.528693 4.381398 10.670895 7.907718 12.675514 9.988477 10.111200 8.619584 8.759323 14.130202 2.426449 5.751704 3.805746 2.759940 1.378558 2.417127 0.000000 11.564303 13.503661 12.975348 14.862296 3.595546 3.594498 17.543156 17.208797 17.488131 12.648505 15.589042 7.087715 4.992156 7.103936 5.020228 11.272974 8.500232 13.387766 10.555337 10.734182 9.176471 9.379349 14.809226 2.784564 6.421531 4.274321 2.374107 2.373892 1.387431 1.386515 0.000000 6.444077 3.734789 4.047724 3.052223 14.678311 14.088554 1.329906 1.329053 1.318082 4.641713 1.351644 10.486781 12.233895 9.889865 12.032965 5.876403 8.526375 3.572706 6.687634 6.594234 7.978836 7.906406 2.365849 14.145672 10.696386 12.677144 15.057805 14.767029 16.414427 16.143091 16.910611 0.000000 4.832016 2.762443 3.882770 5.265092 9.219211 9.042364 7.147470 6.141234 7.124386 2.645961 5.286941 4.693565 7.273223 4.595633 6.470944 2.137440 3.380084 3.195418 3.374078 1.081646 3.846846 2.133949 4.458512 8.773416 5.081709 7.377498 9.592244 9.499668 10.910493 10.831487 11.464397 6.319179 0.000000 2.829977 5.997280 4.874283 6.248686 6.338926 6.658956 9.076991 9.196850 9.439890 4.523757 7.394110 4.701941 3.772807 2.570460 4.628124 3.380271 2.151254 5.305704 2.135936 3.848304 1.082797 3.390523 6.483750 6.023973 3.877872 4.591589 6.748781 6.904279 8.092990 8.223957 8.737314 8.698166 4.929592 0.000000 5.571167 4.883538 5.410221 7.208225 7.139443 6.835538 9.382973 8.501738 9.262994 4.525255 7.408181 2.339906 5.383357 2.759971 4.181157 3.367272 2.163413 5.186792 3.850089 2.122027 3.395964 1.076997 6.612060 6.533295 2.825010 5.232227 7.379436 7.223669 8.649133 8.518795 9.145511 8.558699 2.428317 4.298869 0.000000 4.870195 2.668304 3.300612 2.002553 12.696492 12.726605 2.920643 2.510176 3.813314 2.587833 2.085819 8.879723 10.489178 8.123234 10.345346 3.952513 6.726769 2.169070 4.896457 4.697881 6.218841 6.068614 1.092592 12.443664 9.007014 10.959504 13.216523 13.227796 14.589043 14.600957 15.224253 2.562715 4.447273 7.020145 6.754639 0.000000 5.014473 7.188087 6.531683 8.193686 4.410877 4.788975 10.924111 10.720803 11.096740 6.023475 9.079727 3.146977 1.910447 1.015587 2.440458 4.675068 2.060343 6.842391 3.872191 4.453068 2.499437 3.332608 8.190620 3.919748 2.019000 2.439872 4.696100 4.878553 6.058703 6.204174 6.690145 10.386968 5.409869 2.263955 3.735908 8.611076 0.000000 8.224638 9.064853 8.916500 10.977440 4.036792 2.736582 13.432096 12.817106 13.222228 8.528747 11.382389 2.376696 3.154139 3.204442 1.013070 7.162581 4.458565 9.173681 6.813659 6.358425 5.553693 4.978451 10.660472 2.493404 2.022224 2.039123 3.554413 2.845708 4.555962 4.021999 4.729125 12.656181 6.951590 5.597646 4.567625 11.008852 3.438991 0.000000 11.484933 13.791142 13.292110 14.860897 2.590175 5.176723 17.650705 17.375223 17.845873 12.649179 15.834343 7.640934 5.055270 7.292984 5.538910 11.312814 8.632472 13.563586 10.559817 10.841356 9.218110 9.537237 14.900814 3.400334 6.842531 4.629812 2.138394 3.841002 1.081296 3.401656 2.157607 17.128537 11.585473 8.745715 9.361073 15.215341 6.767499 5.458233 0.000000 11.743026 13.256505 12.708499 14.872003 5.175621 2.586031 17.395468 17.009380 17.088330 12.711618 15.335567 6.888957 5.532080 7.262699 5.107762 11.341878 8.610593 13.254277 10.686137 10.761191 9.335737 9.419273 14.726934 3.399675 6.418073 4.669919 3.841093 2.138463 3.402142 1.081282 2.157390 16.661896 11.454967 8.956904 9.149090 15.235213 6.996474 4.656351 4.304198 0.000000 12.626831 14.570574 14.045975 15.940152 4.473488 4.471553 18.621684 18.282485 18.553218 13.728646 16.663174 8.098990 6.051346 8.182568 6.076004 12.352884 9.579053 14.465761 11.634032 11.802683 10.254831 10.443287 15.889350 3.865507 7.476618 5.355221 3.354855 3.354666 2.136696 2.135679 1.080951 17.985513 12.519025 9.802180 10.182895 16.303794 7.768557 5.726573 2.480586 2.480353 0.000000 C17H9ClF8N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483.6331255999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;8;9;14;15;10;11;12;13;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0288,2.5125,.68;4.1722,-1.5681,-.4617;3.7292,-.2161,1.1542;5.5334,1.5983,.1952;-6.7188,1.7319,-1.3483;-6.2878,-1.6583,1.8323;8.3016,.608,.3443;7.9074,-1.1377,-.8353;8.2008,-1.3261,1.2863;3.3351,.4449,-.9411;6.3592,-.4509,.6093;-2.5955,-2.2698,-.8827;-4.4227,1.2246,.3562;-2.1705,-.0792,-.4007;-4.3292,-.9491,-.3228;1.9737,.2579,-.7961;-.783,-.0353,-.5544;4.1502,-.2626,-.1226;1.2362,1.1777,-.0643;1.3282,-.7935,-1.4166;-.1317,1.0355,.057;-.0439,-.9468,-1.306;5.5617,.3105,-.2422;-6.4534,.0263,.222;-2.9629,-1.1585,-.5548;-4.9743,.1693,.1074;-7.2865,.8554,-.5172;-7.0661,-.8733,1.0821;-8.6604,.7868,-.4405;-8.4358,-.9701,1.2043;-9.2256,-.135,.4289;7.6793,-.5673,.3432;1.8918,-1.4932,-2.0189;-.6978,1.756,.6339;-.5133,-1.7661,-1.8239;5.896,.296,-1.2823;-2.6141,.7662,-.0544;-4.8902,-1.7698,-.5179;-9.2746,1.4379,-1.0472;-8.8731,-1.6802,1.8926;-10.3018,-.2012,.5058; 0.4644982 0.0331302 0.0322927 -101.56719 -24.74285 -24.74057 -24.73999 -24.72562 -24.72215 -24.71389 -24.71282 -24.71243 -19.21633 -19.19850 -19.13789 -19.11894 -14.37947 -14.36684 -10.50187 -10.42418 -10.35435 -10.33420 -10.32400 -10.28505 -10.28439 -10.25652 -10.25133 -10.24237 -10.21390 -10.19826 -10.19593 -10.19423 -10.19030 -10.19018 -10.18802 -9.48256 -7.24715 -7.23740 -7.23681 -1.37119 -1.31799 -1.27227 -1.26744 -1.26291 -1.26005 -1.25877 -1.24357 -1.13826 -1.12562 -1.10478 -1.08210 -0.97630 -0.95662 -0.91393 -0.89491 -0.85769 -0.83149 -0.80118 -0.78316 -0.77483 -0.75980 -0.73427 -0.70717 -0.69235 -0.66664 -0.65514 -0.65276 -0.64985 -0.64607 -0.64475 -0.64061 -0.61511 -0.60878 -0.60221 -0.59409 -0.58527 -0.57830 -0.56015 -0.55640 -0.54677 -0.53708 -0.52025 -0.51346 -0.50914 -0.50700 -0.50563 -0.50299 -0.50147 -0.49114 -0.48826 -0.48610 -0.48312 -0.47195 -0.47031 -0.46783 -0.46611 -0.46304 -0.46099 -0.45936 -0.45129 -0.44757 -0.44376 -0.44312 -0.44219 -0.43462 -0.42527 -0.41444 -0.40996 -0.40714 -0.39746 -0.39702 -0.38727 -0.38566 -0.37881 -0.37742 -0.36680 -0.35219 -0.33084 -0.32538 -0.32019 -0.31304 -0.30308 -0.27853 -0.26766 -0.26736 -0.24578 -0.06461 -0.03473 -0.03318 -0.02262 -0.01143 -0.00134 0.00169 0.00789 0.01709 0.01966 0.02389 0.02786 0.03190 0.03334 0.03976 0.04258 0.04472 0.04644 0.04763 0.05332 0.05684 0.06056 0.06412 0.06799 0.06872 0.06993 0.07396 0.07879 0.08291 0.08480 0.08888 0.09042 0.09487 0.09629 0.10149 0.10514 0.10958 0.11120 0.11285 0.11529 0.11663 0.11971 0.12203 0.12631 0.13069 0.13403 0.13664 0.14230 0.14347 0.14537 0.14811 0.15022 0.15162 0.15471 0.15718 0.15757 0.15914 0.16232 0.16776 0.16844 0.17190 0.17551 0.17721 0.18041 0.18243 0.18601 0.18718 0.18883 0.19036 0.19342 0.19539 0.19773 0.20166 0.20312 0.20450 0.20986 0.21151 0.21244 0.21351 0.21610 0.21870 0.22212 0.22353 0.22669 0.22851 0.23081 0.23437 0.23852 0.23970 0.24190 0.24273 0.24544 0.24840 0.25437 0.25591 0.25973 0.26085 0.26376 0.26589 0.26764 0.26924 0.27016 0.27292 0.27619 0.27824 0.28145 0.28370 0.28721 0.28836 0.29049 0.29340 0.29528 0.29636 0.30170 0.30414 0.30597 0.30815 0.31044 0.31205 0.31800 0.31838 0.32321 0.32903 0.33361 0.33619 0.33791 0.34041 0.34137 0.34665 0.34753 0.34962 0.35051 0.35458 0.35705 0.35838 0.36002 0.36814 0.37055 0.37200 0.37606 0.37828 0.37981 0.38021 0.38279 0.38949 0.39187 0.39400 0.39630 0.40229 0.40495 0.41070 0.41473 0.41627 0.41897 0.42400 0.42777 0.43448 0.43896 0.44442 0.44692 0.45384 0.46059 0.46467 0.46751 0.47271 0.47614 0.49269 0.49430 0.49920 0.50526 0.51174 0.51849 0.52522 0.52620 0.52962 0.53842 0.54028 0.54365 0.55038 0.55628 0.55964 0.56745 0.57233 0.57357 0.58066 0.58650 0.59452 0.59864 0.60166 0.60615 0.61412 0.61670 0.62329 0.62756 0.63179 0.63415 0.63798 0.64957 0.65196 0.66095 0.66599 0.66961 0.67547 0.67871 0.68637 0.69215 0.69632 0.69998 0.70631 0.70729 0.71351 0.71429 0.72313 0.72758 0.73085 0.73557 0.74150 0.74572 0.75016 0.75683 0.76543 0.76637 0.77889 0.79085 0.79262 0.80172 0.81345 0.82423 0.82855 0.83136 0.84118 0.84573 0.84860 0.85447 0.85955 0.86788 0.87970 0.88015 0.89342 0.89769 0.90174 0.91363 0.91721 0.93112 0.93186 0.93814 0.94299 0.95920 0.96221 0.96616 0.97804 0.98992 0.99279 1.00230 1.00766 1.01226 1.01581 1.02667 1.03163 1.03453 1.03780 1.04292 1.05196 1.05535 1.05967 1.06998 1.07576 1.08639 1.10104 1.10405 1.11258 1.12574 1.13283 1.13703 1.15435 1.16240 1.16393 1.17247 1.19105 1.19408 1.19945 1.21126 1.22126 1.22901 1.23167 1.25010 1.25802 1.26615 1.27884 1.28257 1.28747 1.28943 1.29228 1.30364 1.31262 1.32281 1.32889 1.33699 1.34891 1.35102 1.35760 1.37235 1.38603 1.39131 1.39689 1.40557 1.41222 1.41832 1.42226 1.42579 1.43010 1.43352 1.43572 1.43733 1.45699 1.45944 1.46150 1.46908 1.47014 1.48033 1.48569 1.49965 1.50559 1.51149 1.51648 1.52045 1.52544 1.53532 1.53844 1.54293 1.55045 1.55808 1.56319 1.56822 1.57263 1.57604 1.57876 1.59196 1.59812 1.60024 1.60618 1.62031 1.63270 1.63897 1.65055 1.65515 1.66648 1.68102 1.68514 1.69244 1.70502 1.70958 1.71351 1.72018 1.73431 1.73880 1.75240 1.76671 1.76793 1.78304 1.78661 1.79583 1.80702 1.81340 1.82401 1.82890 1.84502 1.85392 1.85610 1.86610 1.87324 1.88947 1.89549 1.90112 1.90594 1.91324 1.92467 1.93295 1.93696 1.94656 1.95522 1.96341 1.96702 1.97305 1.97505 1.98286 1.99556 2.00302 2.00390 2.00430 2.01180 2.02764 2.03805 2.04420 2.05267 2.06562 2.09044 2.10255 2.10906 2.14027 2.14444 2.15571 2.16039 2.18672 2.20169 2.20382 2.22126 2.23275 2.24504 2.25773 2.26305 2.26856 2.29201 2.30123 2.31820 2.31968 2.33322 2.36812 2.37809 2.39392 2.42831 2.44303 2.44860 2.45452 2.47551 2.48999 2.53897 2.55608 2.58203 2.59708 2.62082 2.63802 2.65427 2.67785 2.68943 2.69698 2.71288 2.71871 2.72720 2.72918 2.74092 2.75223 2.75784 2.75961 2.77146 2.77344 2.78237 2.78609 2.79382 2.79631 2.79885 2.81168 2.82950 2.83646 2.84369 2.85180 2.85662 2.86112 2.86815 2.87735 2.88424 2.89061 2.90458 2.90915 2.92277 2.92840 2.94662 2.95617 2.95972 2.97401 3.00635 3.02467 3.04759 3.07809 3.08298 3.08796 3.09399 3.10414 3.12614 3.15562 3.16719 3.17745 3.20110 3.20708 3.21265 3.22374 3.24423 3.28846 3.32843 3.32981 3.34127 3.35136 3.35647 3.36139 3.38231 3.38824 3.40893 3.47089 3.51138 3.53713 3.55456 3.56728 3.58518 3.62873 3.63628 3.65025 3.67997 3.68862 3.70946 3.71173 3.71818 3.72098 3.72222 3.74239 3.74800 3.75392 3.75874 3.77227 3.77295 3.77854 3.78032 3.79557 3.79787 3.80518 3.82640 3.84043 3.84441 3.85706 3.86890 3.89693 3.90561 3.91347 3.92340 3.93176 3.93373 3.97049 3.97542 3.97914 3.99383 4.00719 4.02556 4.03556 4.06542 4.09751 4.10261 4.11783 4.11906 4.12578 4.12777 4.13124 4.16660 4.19090 4.22822 4.25420 4.28066 4.29176 4.53280 4.71166 4.73260 4.83171 4.84413 4.85459 4.85641 4.88155 4.89160 4.90793 4.92903 4.94687 4.96041 5.06931 5.07092 5.08193 5.17175 5.18105 5.26243 5.32719 5.34354 5.40765 5.70579 5.75526 5.81975 5.83854 6.27226 6.28669 6.31292 6.31598 6.33055 6.33584 6.33810 6.34962 6.37089 6.38250 6.38702 6.42216 6.46203 6.46722 6.47174 6.47665 6.51356 6.59119 6.67544 6.73490 6.73753 6.77180 6.78544 6.79798 9.83071 23.48020 23.51196 23.55432 23.58955 23.69710 23.86027 23.87326 23.87753 23.92524 23.95701 23.96821 24.05354 24.07971 24.09096 24.09411 24.18759 24.19713 25.87938 26.27898 26.73926 35.59651 35.66125 49.87655 49.93819 50.00725 50.03386 66.72891 66.74200 66.76570 66.78108 66.79010 66.79616 66.79965 66.83049 215.83158 1-A. -9.5024 -1.0330 -2.6458 9.9178 -111.1301 -200.2419 -184.8705 7.1858 -15.8576 -0.1201 54.2841 -34.8278 -19.4563 7.1858 -15.8576 -0.1201 -815.3396 2.0568 8.4339 66.8791 -87.2017 -45.8975 72.6141 -6.6474 9.5427 17.5589 -24161.9008 -1802.8924 -898.3589 491.0813 -675.9998 -93.8888 -28.7708 38.4509 -9.6518 -5899.0319 -5557.5900 -437.7039 -165.6349 -2.5895 0.1552 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483.6331255999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;8;9;14;15;10;11;12;13;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8371,-2.7875,.1336;4.0318,1.5188,-.3398;3.6546,-.346,-1.3965;5.5529,-1.6432,.1612;-6.9869,-1.4423,1.7774;-6.3799,1.3531,-1.9827;8.2747,-.4818,-.1014;7.6757,1.5906,.0938;8.1798,.7916,-1.863;3.2741,-.2607,.8268;6.3015,.1649,-.9722;-2.6816,2.4483,.1319;-4.5889,-1.2464,.2665;-2.2873,.1945,.3989;-4.4543,1.0344,.1072;1.8853,-.1071,.6794;-.8824,.1569,.4926;4.064,.1595,-.1979;1.0977,-1.2191,.3847;1.2883,1.1252,.8995;-.28,-1.0916,.2904;-.0916,1.268,.8078;5.5093,-.2711,.1048;-6.6105,-.0483,-.0938;-3.067,1.2862,.2121;-5.1332,-.1572,.1057;-7.4957,-.7383,.7399;-7.1952,.6795,-1.1326;-8.8674,-.7095,.5745;-8.5589,.7288,-1.352;-9.3939,.0282,-.4844;7.5926,.5096,-.7022;1.9106,1.9734,1.153;-.8864,-1.9579,.0566;-.5419,2.2303,.9904;5.8303,.137,1.0633;-2.7755,-.7002,.3855;-4.9889,1.8862,-.0187;-9.4995,-1.2529,1.2646;-8.9459,1.3011,-2.1849;-10.4658,.0572,-.6348; 0.000000 4.856460 0.000000 3.406681 2.176311 0.000000 3.888074 3.544479 2.777116 0.000000 9.076053 11.604439 11.158787 12.645109 0.000000 9.441449 10.541769 10.194202 12.488555 4.724554 0.000000 6.842062 4.696971 4.800045 2.970861 15.406765 14.888302 0.000000 7.297798 3.670289 4.705295 3.868875 15.067318 14.210068 2.166022 0.000000 7.551550 4.478277 4.689202 4.114165 15.756653 14.570962 2.175775 2.172965 0.000000 2.988291 2.258763 2.257211 2.747213 10.372451 10.183125 5.090803 4.830999 5.692843 0.000000 5.465364 2.717522 2.728924 2.261434 13.664781 12.776968 2.251605 2.248828 2.171232 3.547234 0.000000 6.915997 6.793784 7.091648 9.194937 6.031587 4.398705 11.343668 10.392750 11.166628 6.579592 9.334302 0.000000 6.609483 9.073572 8.457639 10.150028 2.841114 3.876088 12.891479 12.589544 13.104450 7.944247 11.051092 4.160086 0.000000 5.096366 6.498450 6.230716 8.056138 5.163947 4.874811 10.595376 10.064877 10.725291 5.596313 8.697593 2.303475 2.718672 0.000000 7.361300 8.511638 8.361904 10.359326 3.916350 2.859606 12.820636 12.142698 12.789088 7.869092 10.844768 2.267622 2.290314 2.342320 0.000000 2.735849 2.879224 2.738090 4.009918 9.039056 8.805214 6.447806 6.062450 6.847799 1.405003 4.722812 5.261710 6.586590 4.192829 6.466884 0.000000 4.024140 5.166926 4.940267 6.690507 6.439977 6.146539 9.198516 8.686483 9.384831 4.190752 7.331750 2.935545 3.969642 1.408473 3.698222 2.786527 0.000000 3.708545 1.367162 1.363670 2.365447 11.339748 10.662272 4.260334 3.895826 4.484650 1.360329 2.367735 7.130906 8.778591 6.379312 8.568518 2.363777 4.994346 0.000000 1.752024 4.077980 3.236179 4.480863 8.206760 8.254398 7.231069 7.158770 7.697450 2.418742 5.553023 5.272217 5.687876 3.668326 5.998334 1.394161 2.413672 3.322419 0.000000 4.024497 3.036020 3.610431 5.137642 8.708757 8.195128 7.238301 6.454741 7.432021 2.422645 5.436685 4.254375 6.369170 3.728470 5.797715 1.386798 2.411487 3.137056 2.407662 0.000000 2.717084 5.079697 4.345460 5.860320 6.878729 6.953545 8.585327 8.397947 8.930386 3.689118 6.818322 4.280579 4.311693 2.386429 4.688086 2.410238 1.400905 4.546851 1.386829 2.782968 0.000000 4.541088 4.287496 4.636650 6.383868 7.472003 6.880120 8.595551 7.806711 8.704989 3.696674 6.727404 2.925322 5.180756 2.477963 4.424712 2.411546 1.399752 4.416958 2.789119 1.390363 2.423037 0.000000 4.451749 2.363183 2.387311 1.373968 12.661930 12.179805 2.781050 2.856414 3.483289 2.348938 1.406282 8.630512 10.146423 7.815972 10.048739 3.672932 6.417731 1.538163 4.520940 4.516364 5.850099 5.850931 0.000000 8.883459 10.759851 10.351735 12.270109 2.363530 2.363313 14.891460 14.381064 14.919373 9.929596 12.943615 4.660501 2.377420 4.357979 2.421138 8.531086 5.761661 10.676988 7.811276 8.047041 6.427356 6.711255 12.123442 0.000000 6.375794 7.123981 7.101534 9.104156 5.026024 3.974552 11.482896 10.747592 11.447292 6.555884 9.509412 1.226913 2.955197 1.354470 1.413878 5.165701 2.475145 7.231053 4.863222 4.412143 3.664339 3.034432 8.717162 3.798822 0.000000 7.450088 9.327610 8.917297 10.789025 2.807585 2.862967 13.413383 12.927543 13.491157 8.438760 11.489926 3.577632 1.228226 2.882533 1.371423 7.042068 4.279888 9.207621 6.326906 6.596243 4.945769 5.285961 10.643085 1.494668 2.522691 0.000000 9.574296 11.795901 11.359932 13.092683 1.353069 3.609980 15.794858 15.362647 15.963597 10.780688 13.932348 5.805143 2.988627 5.302285 3.576729 9.402384 6.678174 11.632340 8.614171 8.980923 7.238292 7.671369 13.028850 1.398132 4.898045 2.514236 0.000000 9.757308 11.286199 10.901400 13.022365 3.607404 1.356948 15.547636 14.949139 15.392745 10.692463 13.507503 5.010038 3.529799 5.164158 3.029147 9.292868 6.539540 11.309873 8.641724 8.734883 7.278842 7.387294 12.799957 1.396667 4.383906 2.546607 2.367853 0.000000 10.913205 13.122121 12.681411 14.456358 2.349508 4.120848 17.156882 16.709089 17.285857 12.152364 15.272617 6.959274 4.323070 6.644257 4.768115 10.770049 8.032258 12.983521 9.979936 10.325217 8.600569 8.998814 14.391022 2.444862 6.144829 3.803821 1.381943 2.763961 0.000000 11.074655 12.656028 12.260860 14.389543 4.120438 2.352869 16.923354 16.321621 16.746644 12.072541 14.876021 6.300972 4.720420 6.533379 4.367032 10.672733 7.915718 12.688343 10.003070 10.109152 8.634343 8.755042 14.178754 2.446111 5.737503 3.826947 2.767498 1.382153 2.423857 0.000000 11.595019 13.508952 13.085724 15.053763 3.615478 3.617283 17.680067 17.150656 17.644194 12.738913 15.703599 7.161841 5.027599 7.163249 5.075652 11.339873 8.568336 13.461558 10.601180 10.827204 9.215046 9.473063 14.917824 2.811728 6.488276 4.305365 2.385316 2.382965 1.393785 1.393082 0.000000 6.685391 3.718753 4.089158 3.088720 14.917089 14.056314 1.345010 1.345035 1.331139 4.645476 1.363257 10.488668 12.345396 9.945981 12.085416 5.904410 8.566035 3.581590 6.808266 6.533583 8.094838 7.867801 2.366585 14.227012 10.726828 12.768789 15.208292 14.795009 16.554333 16.166057 16.994671 0.000000 4.869375 2.633379 3.862800 5.227825 9.551042 8.885299 6.935657 5.874071 7.056640 2.637623 5.202674 4.728173 7.307231 4.621127 6.518179 2.133860 3.396572 3.122916 3.382757 1.082116 3.864879 2.150715 4.368904 8.845912 5.112077 7.433088 9.798050 9.476975 11.121910 10.836724 11.586879 6.153832 0.000000 2.848029 6.036031 5.032987 6.447780 6.359524 6.730547 9.280560 9.268330 9.666461 4.558838 7.565111 4.758467 3.776067 2.590906 4.656898 3.390546 2.159293 5.390199 2.142486 3.865929 1.082974 3.406270 6.614558 6.036105 3.911994 4.613081 6.755533 6.940571 8.094644 8.250504 8.753007 8.863235 4.947789 0.000000 5.618844 4.816033 5.472229 7.268941 7.459597 6.609920 9.288646 8.291029 9.288682 4.559977 7.412837 2.315761 5.384167 2.745986 4.185332 3.383937 2.159344 5.187910 3.866936 2.139901 3.404945 1.077969 6.607405 6.572322 2.805899 5.250026 7.565095 7.153931 8.839067 8.486145 9.240259 8.484990 2.471213 4.304859 0.000000 5.036101 2.667000 3.319202 2.014903 12.933848 12.642958 2.777475 2.541319 3.809474 2.597742 2.089490 8.869094 10.540720 8.144875 10.367812 3.971117 6.736925 2.170468 4.969538 4.651089 6.280316 6.034361 1.090046 12.495816 9.011444 11.009129 13.358583 13.220406 14.730121 14.602506 15.303015 2.522181 4.329518 7.107421 6.707575 0.000000 5.069171 7.196494 6.681911 8.384614 4.497124 4.776544 11.063068 10.703261 11.282728 6.081567 9.218704 3.159999 1.897552 1.019342 2.429887 4.707587 2.080836 6.917954 3.907858 4.484524 2.527825 3.354892 8.300662 3.919366 2.015101 2.435500 4.733601 4.872516 6.094798 6.205519 6.714902 10.494938 5.449457 2.293261 3.733968 8.672943 0.000000 8.274085 9.033886 9.032839 11.118368 4.277465 2.465075 13.473561 12.668522 13.342213 8.579096 11.460650 2.379586 3.170879 3.214806 1.013514 7.191317 4.485001 9.217842 6.844893 6.389509 5.580025 5.004844 10.718272 2.525377 2.026596 2.052236 3.707756 2.750404 4.704455 3.982788 4.803437 12.675013 6.998790 5.622620 4.573036 11.012949 3.428058 0.000000 11.495769 13.905149 13.451245 15.097823 2.571395 5.202740 17.843272 17.448298 18.069864 12.819550 16.021443 7.840028 5.011071 7.406841 5.659124 11.457286 8.765743 13.715039 10.633767 11.052892 9.272246 9.750490 15.085538 3.412146 6.995182 4.648499 2.134345 3.845817 1.082181 3.414407 2.170548 17.294913 11.857991 8.725963 9.614940 15.393990 6.803714 5.643248 0.000000 11.762861 13.110033 12.732205 14.979589 5.202287 2.574556 17.437575 16.779566 17.136326 12.682191 15.337769 6.776881 5.610983 7.227617 5.049745 11.291709 8.573125 13.210196 10.669078 10.690391 9.324714 9.346443 14.719649 3.412914 6.348872 4.680849 3.849288 2.135142 3.415080 1.082139 2.170849 16.623688 11.377919 8.977869 9.031843 15.173732 6.977512 4.548967 4.327600 0.000000 12.650788 14.574030 14.146687 16.128278 4.491045 4.493435 18.755769 18.220685 18.700390 13.821007 16.771041 8.179164 6.086845 8.244713 6.135420 12.421861 9.649950 14.536668 11.678292 11.901814 10.292001 10.543700 15.995532 3.894484 7.547837 5.388006 3.368091 3.366244 2.145911 2.145089 1.082757 18.064120 12.650751 9.813431 10.288192 16.384459 7.794500 5.806958 2.501495 2.502001 0.000000 C17H9ClF8N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483.6331255999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;8;9;14;15;10;11;12;13;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9565,2.6948,.6567;4.1493,-1.5291,-.3105;3.7992,-.0992,1.2923;5.6679,1.6343,.1897;-6.9034,1.9061,-1.1475;-6.2253,-1.9381,1.514;8.3915,.461,.0127;7.7831,-1.444,-.8195;8.3301,-1.3072,1.279;3.3721,.5261,-.8342;6.4353,-.4374,.6729;-2.5749,-2.2879,-.915;-4.4749,1.2495,.1727;-2.1803,-.0648,-.4589;-4.343,-.9628,-.4051;1.9863,.3277,-.7148;-.7776,.0065,-.5646;4.1821,-.1951,-.013;1.2079,1.2848,-.0653;1.3816,-.7729,-1.3032;-.1679,1.1282,.012;.0035,-.9432,-1.2334;5.6219,.3154,-.1927;-6.4917,-.0094,.1746;-2.9588,-1.1624,-.6132;-5.0186,.1635,-.0103;-7.3922,.9064,-.3778;-7.0565,-1.0324,.9395;-8.7603,.8207,-.2019;-8.4155,-1.1546,1.1599;-9.2665,-.2178,.5778;7.7195,-.6729,.2807;1.9962,-1.4938,-1.8263;-.7669,1.8726,.5217;-.453,-1.7992,-1.7034;5.9217,.2349,-1.2376;-2.6658,.777,-.1513;-4.8771,-1.8126,-.5459;-9.4052,1.5529,-.6699;-8.7865,-1.9638,1.7751;-10.3351,-.2976,.7332; 0.4436801 0.0328135 0.0317018 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= 714 714 714 714 714 MxSgAt= 41 MxSgA2= 41. 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= 766 RedAO= T EigKep= 1.02D-06 NBF= 766 NBsUse= 765 1.00D-06 EigRej= 4.77D-07 NBFU= 765 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= 707 707 707 707 707 MxSgAt= 41 MxSgA2= 41. 1 -3.73851494e+00 -4.06429095e-01 -1.04092291e+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 35 36 37 38 39 40 41 17 9 9 9 9 9 9 9 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.005199572 -0.013891726 -0.003203857 0.000677152 0.014511403 -0.000991074 -0.003199431 -0.003958970 -0.013496671 0.001046806 -0.011534864 -0.000122786 0.005254797 -0.006712879 0.012637359 0.008813924 0.006665513 -0.011136544 0.006818619 -0.012434324 0.003733402 0.002564792 0.010373057 0.011184256 0.006107316 0.004582599 -0.012906012 0.009642837 -0.003719570 0.010015272 -0.005682635 0.001298280 -0.009247518 0.005246373 0.017854826 -0.000355280 0.008284819 -0.014952814 0.000791368 -0.001125594 -0.003475660 0.000574431 -0.003646473 0.004019215 -0.000605811 -0.009304409 0.002716275 -0.000734262 0.003670530 -0.000601662 0.000466212 0.002323188 -0.002594357 0.005904275 -0.003777332 0.003895050 0.001649825 0.001665446 0.004720225 0.002859083 -0.003161730 -0.004122448 -0.002172551 -0.000935491 0.005150078 0.001623168 0.000678510 0.004580831 0.008262600 0.002345341 -0.000676827 -0.000358987 -0.001284088 -0.007765080 0.000488293 -0.008631920 0.006346077 -0.000454420 -0.005273964 0.003547226 -0.006575544 -0.006290739 -0.002794755 0.006239908 -0.003266801 -0.002090322 0.003596408 -0.002552671 0.002212134 -0.004002049 -0.005259835 0.000124285 -0.000384053 -0.003791011 -0.000900069 0.000666380 0.002033655 -0.000354773 -0.000503436 -0.000035872 -0.000383788 0.000007703 -0.002130166 -0.000011002 -0.000571313 0.000152910 0.000831412 -0.001700417 -0.002873911 -0.001109575 -0.000618775 -0.000327878 0.000779758 -0.000529681 0.000649419 -0.000654451 0.001076864 0.000795456 0.000530753 -0.000997725 -0.001419513 0.000000920 -0.000108041 0.017854826 0.005562680 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2323.23309280135 -2323.23310217454 -0.000009373185 -2323.23310218747 -0.000000012932 -2323.23310226596 -0.000000078491 -2323.23310226915 -0.000000003191 -2323.23310227006 -0.000000000913 -2323.23310226970 0.000000000363 -2323.23310226994 -0.000000000239 -2323.23310227007 -0.000000000135 -2323.23310227 9 2.315965668616e+03 -1.216832438399e+04 4.186087399217e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323332639 LenY= 11322695037 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) PT61282.900S 2024-08-23T17:09:34.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl F F F F F F F F O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H 0.291612 -0.108222 -0.083730 -0.129784 -0.168005 -0.165785 -0.141767 -0.136930 -0.120323 0.005495 -0.261311 -0.468377 -0.381685 -0.226445 -0.184516 -1.312035 -0.124266 -0.176762 1.375152 -0.530579 -0.312164 0.242960 0.034397 1.922504 0.496694 -0.378172 -0.813691 -1.107449 0.274234 0.312238 -0.379281 0.616339 0.177786 0.184904 0.182014 0.280088 0.370022 0.395628 0.180097 0.180155 0.188959 -0.00000 -101.56902 -24.74454 -24.74143 -24.74080 -24.72466 -24.72219 -24.71371 -24.71312 -24.71051 -19.22056 -19.20268 -19.13820 -19.12087 -14.38084 -14.36957 -10.50561 -10.42854 -10.35865 -10.33797 -10.32775 -10.28956 -10.28875 -10.26199 -10.25736 -10.24691 -10.22139 -10.20335 -10.20027 -10.19834 -10.19476 -10.19436 -10.19166 -9.48362 -7.24836 -7.23845 -7.23793 -1.36229 -1.30792 -1.26847 -1.26281 -1.25810 -1.25236 -1.25038 -1.23772 -1.13485 -1.12062 -1.09858 -1.07610 -0.97293 -0.95228 -0.90920 -0.89437 -0.85535 -0.82820 -0.80076 -0.78184 -0.77560 -0.76049 -0.73356 -0.70567 -0.69047 -0.66453 -0.65381 -0.65134 -0.64644 -0.64333 -0.64110 -0.63850 -0.61187 -0.60454 -0.59739 -0.59129 -0.58373 -0.57584 -0.55702 -0.55400 -0.54480 -0.53426 -0.51766 -0.51106 -0.50660 -0.50401 -0.50398 -0.49975 -0.49896 -0.48859 -0.48593 -0.48336 -0.48094 -0.47106 -0.46955 -0.46734 -0.46567 -0.46200 -0.45950 -0.45868 -0.45066 -0.44828 -0.44402 -0.44359 -0.44093 -0.43387 -0.42559 -0.41577 -0.41050 -0.40635 -0.39976 -0.39756 -0.38968 -0.38795 -0.38024 -0.37744 -0.36542 -0.35617 -0.33182 -0.32575 -0.31959 -0.31169 -0.30371 -0.28157 -0.26989 -0.26982 -0.24749 -0.07293 -0.03769 -0.03670 -0.02635 -0.00996 -0.00503 -0.00157 0.00536 0.01639 0.01858 0.02207 0.02770 0.02937 0.03266 0.03743 0.04113 0.04400 0.04495 0.04707 0.05181 0.05688 0.05910 0.06369 0.06559 0.06690 0.06867 0.07146 0.07679 0.07830 0.08206 0.08711 0.08948 0.09354 0.09425 0.09955 0.10403 0.10681 0.10975 0.11064 0.11398 0.11444 0.11740 0.11916 0.12349 0.12936 0.13043 0.13332 0.13604 0.14022 0.14368 0.14558 0.14620 0.14937 0.15005 0.15335 0.15560 0.15767 0.15977 0.16344 0.16529 0.16796 0.16985 0.17293 0.17783 0.17896 0.18042 0.18156 0.18423 0.18526 0.18659 0.19196 0.19494 0.19637 0.19932 0.20140 0.20496 0.20744 0.20994 0.21251 0.21340 0.21532 0.21885 0.22001 0.22416 0.22659 0.23008 0.23392 0.23485 0.23621 0.23984 0.24216 0.24477 0.24711 0.25273 0.25294 0.25532 0.25725 0.25955 0.26077 0.26411 0.26617 0.26910 0.26965 0.27195 0.27538 0.27600 0.28038 0.28288 0.28533 0.28924 0.29083 0.29290 0.29613 0.29685 0.30034 0.30146 0.30413 0.30824 0.31004 0.31344 0.31614 0.32026 0.32631 0.32954 0.33348 0.33507 0.33633 0.34089 0.34218 0.34350 0.34598 0.34848 0.35116 0.35272 0.35590 0.35873 0.36282 0.36614 0.36706 0.37257 0.37403 0.37664 0.37819 0.38127 0.38427 0.38802 0.39127 0.39500 0.39698 0.39836 0.40588 0.41088 0.41473 0.42079 0.42291 0.42763 0.43387 0.43945 0.44228 0.44765 0.45021 0.46062 0.46248 0.46784 0.47011 0.47553 0.48559 0.48721 0.49418 0.49854 0.50615 0.51451 0.51742 0.52382 0.52604 0.53478 0.53750 0.54152 0.54416 0.55311 0.55448 0.56988 0.57160 0.57221 0.58046 0.58502 0.59157 0.59373 0.59757 0.60223 0.61116 0.61494 0.61719 0.62520 0.62994 0.63118 0.63701 0.64364 0.64866 0.65477 0.65893 0.66447 0.67653 0.67780 0.68263 0.68440 0.69718 0.69862 0.70339 0.70754 0.71105 0.71447 0.71778 0.72272 0.73125 0.73235 0.73829 0.74201 0.74706 0.75257 0.75992 0.76117 0.77721 0.78298 0.79020 0.79394 0.81223 0.82109 0.82124 0.83028 0.83890 0.84198 0.84681 0.85132 0.85772 0.86704 0.87355 0.87770 0.88974 0.89553 0.90273 0.90831 0.91587 0.92605 0.92938 0.93217 0.94303 0.95231 0.96349 0.96719 0.97822 0.98354 0.99027 1.00370 1.00431 1.01139 1.01195 1.02033 1.02615 1.03143 1.03438 1.03895 1.04340 1.05111 1.05653 1.06671 1.06857 1.08461 1.09652 1.10384 1.11147 1.11483 1.13390 1.13816 1.15342 1.16024 1.16225 1.17753 1.18890 1.18973 1.19402 1.20361 1.21163 1.21806 1.23030 1.24091 1.24776 1.25948 1.26336 1.27890 1.28088 1.28436 1.29207 1.29723 1.30637 1.31827 1.32618 1.32898 1.33959 1.34959 1.35530 1.36580 1.38102 1.38454 1.39371 1.40112 1.40916 1.41742 1.42195 1.43005 1.43061 1.43240 1.43327 1.43546 1.45186 1.45735 1.46457 1.47250 1.47450 1.47805 1.48729 1.49318 1.49984 1.50692 1.51032 1.51597 1.52484 1.53303 1.53510 1.53887 1.54620 1.55178 1.55671 1.56061 1.56395 1.56702 1.57175 1.58695 1.58911 1.59444 1.59706 1.61071 1.62107 1.63014 1.64420 1.64565 1.65822 1.67197 1.68053 1.68488 1.69446 1.69674 1.69962 1.71371 1.73089 1.73637 1.74350 1.74887 1.75065 1.77491 1.78065 1.78490 1.79654 1.79957 1.81221 1.82369 1.83694 1.84689 1.85252 1.86053 1.87450 1.87713 1.89115 1.89341 1.90048 1.90862 1.91431 1.92596 1.92738 1.93669 1.94979 1.95534 1.96101 1.96401 1.97056 1.97253 1.98595 1.98996 1.99876 2.00023 2.00418 2.01775 2.02672 2.04081 2.04799 2.05818 2.08114 2.09528 2.10832 2.13223 2.13578 2.14917 2.15009 2.16633 2.18934 2.20131 2.21474 2.22442 2.23300 2.25437 2.25700 2.26314 2.28368 2.29995 2.30867 2.31648 2.32232 2.35740 2.36686 2.38636 2.42592 2.44458 2.44953 2.45540 2.46130 2.47793 2.52046 2.53432 2.56376 2.58598 2.60919 2.62811 2.64166 2.66953 2.68255 2.69056 2.69356 2.71222 2.71964 2.72490 2.73523 2.74550 2.74929 2.75802 2.76098 2.76386 2.76947 2.77558 2.78163 2.78653 2.79052 2.80075 2.81358 2.82330 2.82620 2.83875 2.84430 2.84929 2.86570 2.86801 2.87472 2.88155 2.90300 2.90441 2.91483 2.92239 2.93114 2.94092 2.94574 2.95656 2.98684 3.00670 3.03850 3.06724 3.06945 3.07292 3.08043 3.08853 3.09949 3.13265 3.15015 3.15740 3.17498 3.18532 3.19007 3.20147 3.22488 3.26000 3.29415 3.31256 3.31915 3.33483 3.33708 3.34213 3.36756 3.37596 3.39146 3.44491 3.49560 3.52271 3.54141 3.55311 3.56474 3.61340 3.61914 3.62722 3.66515 3.68230 3.69654 3.70153 3.71378 3.72039 3.72210 3.74197 3.74767 3.75600 3.75956 3.76882 3.77629 3.77733 3.77795 3.78410 3.79057 3.79676 3.81766 3.83079 3.84090 3.85034 3.85761 3.87234 3.89317 3.90039 3.91555 3.91769 3.92307 3.94652 3.95904 3.96199 3.97975 4.00214 4.00444 4.02790 4.04487 4.07706 4.08358 4.09674 4.10262 4.10472 4.11075 4.12194 4.15824 4.16218 4.20291 4.22211 4.26087 4.28086 4.51059 4.68582 4.70924 4.81197 4.82771 4.83120 4.83930 4.86406 4.88145 4.89178 4.91194 4.92034 4.94290 5.06193 5.06540 5.07437 5.16259 5.17065 5.25591 5.31312 5.32888 5.38884 5.66667 5.74438 5.78301 5.83085 6.26331 6.28699 6.31046 6.31551 6.32670 6.33474 6.33827 6.34409 6.36890 6.37621 6.37984 6.42198 6.46019 6.46768 6.46876 6.47557 6.50829 6.57340 6.64641 6.71089 6.71116 6.74021 6.75537 6.77353 9.81272 23.44986 23.50360 23.54330 23.56124 23.68163 23.82919 23.84518 23.84767 23.90662 23.93528 23.94978 24.02678 24.03391 24.06981 24.07156 24.16212 24.16971 25.86676 26.24043 26.70430 35.58224 35.64431 49.86979 49.92350 49.99810 50.02164 66.72309 66.73587 66.76250 66.77741 66.78650 66.79135 66.79565 66.82363 215.81163 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl F F F F F F F F O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H 0.315404 -0.112643 -0.089602 -0.140221 -0.178040 -0.170016 -0.141238 -0.139014 -0.126461 0.012103 -0.230053 -0.469187 -0.396702 -0.242865 -0.229630 -1.366648 -0.121165 -0.172189 1.386094 -0.440258 -0.361785 0.227728 0.027027 2.227228 0.505295 -0.268714 -1.040766 -1.245130 0.308330 0.312602 -0.404775 0.592798 0.182506 0.188657 0.187448 0.285061 0.376909 0.391343 0.183605 0.183623 0.193339 -0.00000 -4.02452536e+00 -5.35439002e-01 -8.71375645e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.2293 -1.3610 -2.2148 10.5545 -108.2994 -201.3816 -185.7508 7.3325 -19.9313 0.0894 56.8446 -36.2377 -20.6069 7.3325 -19.9313 0.0894 -901.9530 -1.2320 8.1829 64.2266 -103.6369 -14.1315 70.0347 -7.1957 11.8193 16.1859 -24079.1162 -2011.0137 -808.5765 543.6986 -958.5841 -100.6114 -26.1382 34.4461 -15.1158 -5995.0994 -5639.1594 -457.4321 -141.5053 -12.7822 2.2735 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2323.2331023 3.683E-9 7.407E-6 42.8931466,-25.7215375,-17.1716091,-0.5563699,14.5515472,3.530461 C01 [X(C17H9Cl1F8N2O4)] -4.0078905 0.7955053 0.7394458 0.000002568 -0.000004058 -0.000007171 -0.000000152 -0.000017086 0.000003188 -0.000002194 0.000000548 -0.000008361 0.000003047 -0.000004843 -0.000001169 -0.000006436 0.000001582 -0.000009841 -0.000004125 0.000004291 -0.000000060 -0.000001599 0.000000400 0.000001884 -0.000002708 -0.000013207 -0.000000839 0.000001480 0.000004880 0.000001490 0.000008866 0.000001481 0.000014977 0.000015677 0.000006176 0.000001214 0.000006089 -0.000000431 0.000003425 -0.000004106 0.000003413 -0.000000668 0.000006658 0.000011466 -0.000008305 0.000016361 0.000009132 -0.000004092 -0.000023279 -0.000011101 -0.000008963 0.000001419 0.000010336 0.000004096 0.000018573 0.000020800 0.000007706 -0.000008522 0.000011718 0.000001734 0.000002910 -0.000002487 0.000005143 0.000010484 -0.000013395 -0.000006038 -0.000007476 -0.000005174 0.000001581 -0.000024031 0.000000833 -0.000005242 0.000017770 0.000000618 -0.000001000 -0.000012221 -0.000014492 0.000011866 -0.000015858 -0.000005766 -0.000003680 0.000001122 -0.000008992 0.000002607 -0.000002725 0.000004308 0.000001886 -0.000002309 0.000000241 -0.000005378 -0.000000335 0.000004341 0.000001449 0.000004297 0.000001433 -0.000000192 -0.000000604 0.000008130 0.000000081 0.000001794 -0.000004853 0.000003414 -0.000001068 0.000002973 -0.000005430 -0.000002416 -0.000002197 0.000003295 0.000001673 -0.000003362 0.000000704 -0.000001440 -0.000001743 0.000000721 0.000000378 -0.000001815 0.000007096 0.000000734 -0.000001895 -0.000003773 0.000001445 0.000005419 0.000001814 0.000000258 0.000002377 -0.000001170 483.6331255999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;8;9;14;15;10;11;12;13;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8371,-2.7875,.1336;4.0318,1.5188,-.3398;3.6546,-.346,-1.3965;5.5529,-1.6432,.1612;-6.9869,-1.4423,1.7774;-6.3799,1.3531,-1.9827;8.2747,-.4818,-.1014;7.6757,1.5906,.0938;8.1798,.7916,-1.863;3.2741,-.2607,.8268;6.3015,.1649,-.9722;-2.6816,2.4483,.1319;-4.5889,-1.2464,.2665;-2.2873,.1945,.3989;-4.4543,1.0344,.1072;1.8853,-.1071,.6794;-.8824,.1569,.4926;4.064,.1595,-.1979;1.0977,-1.2191,.3847;1.2883,1.1252,.8995;-.28,-1.0916,.2904;-.0916,1.268,.8078;5.5093,-.2711,.1048;-6.6105,-.0483,-.0938;-3.067,1.2862,.2121;-5.1332,-.1572,.1057;-7.4957,-.7383,.7399;-7.1952,.6795,-1.1326;-8.8674,-.7095,.5745;-8.5589,.7288,-1.352;-9.3939,.0282,-.4844;7.5926,.5096,-.7022;1.9106,1.9734,1.153;-.8864,-1.9579,.0566;-.5419,2.2303,.9904;5.8303,.137,1.0633;-2.7755,-.7002,.3855;-4.9889,1.8862,-.0187;-9.4995,-1.2529,1.2646;-8.9459,1.3011,-2.1849;-10.4658,.0572,-.6348; Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Novaluron CONF27 water EM64L-G16RevC.01 117 C1[X(C17H9ClF8N2O4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483.6331255999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;8;9;14;15;10;11;12;13;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8371,-2.7875,.1336;4.0318,1.5188,-.3398;3.6546,-.346,-1.3965;5.5529,-1.6432,.1612;-6.9869,-1.4423,1.7774;-6.3799,1.3531,-1.9827;8.2747,-.4818,-.1014;7.6757,1.5906,.0938;8.1798,.7916,-1.863;3.2741,-.2607,.8268;6.3015,.1649,-.9722;-2.6816,2.4483,.1319;-4.5889,-1.2464,.2665;-2.2873,.1945,.3989;-4.4543,1.0344,.1072;1.8853,-.1071,.6794;-.8824,.1569,.4926;4.064,.1595,-.1979;1.0977,-1.2191,.3847;1.2883,1.1252,.8995;-.28,-1.0916,.2904;-.0916,1.268,.8078;5.5093,-.2711,.1048;-6.6105,-.0483,-.0938;-3.067,1.2862,.2121;-5.1332,-.1572,.1057;-7.4957,-.7383,.7399;-7.1952,.6795,-1.1326;-8.8674,-.7095,.5745;-8.5589,.7288,-1.352;-9.3939,.0282,-.4844;7.5926,.5096,-.7022;1.9106,1.9734,1.153;-.8864,-1.9579,.0566;-.5419,2.2303,.9904;5.8303,.137,1.0633;-2.7755,-.7002,.3855;-4.9889,1.8862,-.0187;-9.4995,-1.2529,1.2646;-8.9459,1.3011,-2.1849;-10.4658,.0572,-.6348; Optimization Novaluron CONF27 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 36 37 38 39 40 41 35 19 19 19 19 19 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 1 1 1 1 1 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 6 7 8 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 27 28 29 29 30 30 31 19 18 18 23 27 28 32 32 32 16 18 23 32 25 26 17 25 37 25 26 38 19 20 21 22 23 21 22 33 34 35 36 26 27 28 29 30 31 39 31 40 41 1.752 1.3672 1.3637 1.374 1.3531 1.3569 1.345 1.345 1.3311 1.405 1.3603 1.4063 1.3633 1.2269 1.2282 1.4085 1.3545 1.0193 1.4139 1.3714 1.0135 1.3942 1.3868 1.4009 1.3998 1.5382 1.3868 1.3904 1.0821 1.083 1.078 1.09 1.4947 1.3981 1.3967 1.3819 1.3822 1.3938 1.0822 1.3931 1.0821 1.0828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 16 23 17 17 25 25 25 26 10 10 19 14 14 21 2 2 2 3 3 10 1 1 16 16 16 22 17 17 19 17 17 20 4 4 4 11 11 18 26 26 27 12 12 14 13 13 15 5 5 24 6 6 24 27 27 31 28 28 31 29 29 30 7 7 7 8 8 9 10 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 18 32 25 37 37 26 38 38 19 20 20 21 22 22 3 10 23 10 23 23 16 21 21 22 33 33 19 34 34 20 35 35 11 18 36 18 36 36 27 28 28 14 15 15 15 24 24 24 29 29 24 30 30 31 39 39 31 40 40 30 41 41 8 9 11 9 11 11 117.4639 117.4018 127.2214 117.0766 115.4586 129.8335 112.1557 117.9666 119.5584 120.4 119.9406 116.3038 123.8649 119.8036 105.6778 111.8175 108.716 111.9182 110.5665 108.1137 120.3935 119.4556 120.1508 120.5348 119.0893 120.3735 119.9518 120.2191 119.8287 119.6047 120.7164 119.6757 108.8519 108.5062 109.175 106.9688 113.0452 110.1797 120.6804 123.4358 115.8245 126.2671 118.1676 115.5649 123.435 121.3383 115.2237 118.42 118.4161 123.1447 118.2361 118.4046 123.349 118.4863 119.5373 121.9763 118.331 119.5978 122.071 120.8575 119.5802 119.5623 107.259 108.784 112.4803 108.576 112.2675 107.3755 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D82 D83 D84 D85 D86 D87 D88 18 18 16 16 16 32 32 32 23 23 23 25 25 37 37 17 17 37 37 26 26 38 38 25 25 38 38 10 10 20 20 10 10 19 19 14 14 22 22 14 14 21 21 2 2 2 3 3 3 10 10 10 1 1 16 16 16 16 33 33 27 27 28 28 26 26 28 28 26 26 27 27 5 5 24 24 6 6 24 24 27 27 39 39 28 28 40 40 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 16 16 18 18 18 23 23 23 32 32 32 17 17 17 17 25 25 25 25 25 25 25 25 26 26 26 26 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 21 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 19 20 2 3 23 4 18 36 7 8 9 21 22 21 22 12 15 12 15 12 14 12 14 13 24 13 24 1 21 1 21 22 33 22 33 19 34 19 34 20 35 20 35 4 11 36 4 11 36 4 11 36 17 34 17 34 17 35 17 35 13 15 13 15 5 29 5 29 6 30 6 30 31 39 31 39 31 40 31 40 30 41 30 41 29 41 29 41 104.0717 -79.5843 67.5693 -50.7793 -172.7868 -94.4813 148.4634 27.0135 55.819 -65.2726 175.4644 -161.7349 20.1883 12.3058 -165.771 -2.3938 177.8299 -176.5173 3.7065 176.9173 -3.2873 -0.5752 179.2202 3.5818 -177.0364 -179.0477 0.3342 -2.5148 177.3732 -178.8758 1.0122 -177.3645 2.0663 -1.0345 178.3963 -179.0528 1.1836 -0.8931 179.3433 178.8851 -0.4604 0.872 -178.4735 -176.1683 -58.8852 64.3574 -60.5829 56.7001 179.9428 62.2519 179.535 -57.2224 179.8406 -0.3949 -0.0484 179.716 0.0906 179.443 -179.3328 0.0196 47.0479 -132.3481 -130.0351 50.5689 3.8153 -177.8055 -178.8888 -0.5096 -1.8976 176.9132 -179.1107 -0.2999 179.2527 -0.6182 0.8734 -178.9975 179.5093 -0.3079 0.7003 -179.1169 -0.4389 179.5626 179.4287 -0.5698 -0.3133 179.6852 179.4991 -0.5024 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00085 0.00334 0.00428 0.00467 0.00658 0.00684 0.00713 0.01028 0.01078 0.01297 0.01561 0.01709 0.01744 0.01756 0.01766 0.01954 0.02005 0.02089 0.02237 0.02296 0.02320 0.02333 0.02411 0.02586 0.02721 0.02881 0.03238 0.03341 0.03412 0.03481 0.05329 0.05702 0.05841 0.08264 0.09175 0.09476 0.10404 0.10916 0.11089 0.11811 0.12007 0.12383 0.13033 0.13155 0.13701 0.15589 0.16661 0.16979 0.17372 0.17541 0.18014 0.18145 0.18420 0.18658 0.18973 0.19491 0.19724 0.19920 0.20405 0.20449 0.20544 0.20812 0.21275 0.21646 0.23059 0.23375 0.23933 0.24538 0.24650 0.25442 0.25588 0.26189 0.27617 0.29087 0.29460 0.29940 0.30142 0.32404 0.33084 0.33476 0.34063 0.34263 0.35104 0.35377 0.35903 0.36002 0.36273 0.36301 0.36391 0.36518 0.36755 0.37397 0.38982 0.39274 0.41182 0.41234 0.41769 0.42187 0.43880 0.44521 0.45229 0.45416 0.45888 0.46163 0.47011 0.47355 0.47467 0.48688 0.49672 0.51392 0.51789 0.51985 0.54794 0.55096 0.61590 0.75302 0.77102 Angle between quadratic step and forces= 75.64 degrees. 1 2 0.00039679 0.00000011 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 D82 D83 D84 D85 D86 D87 D88 3.31084 2.58356 2.57696 2.59642 2.55693 2.56426 2.54170 2.54175 2.51549 2.65507 2.57065 2.65749 2.57618 2.31853 2.32101 2.66163 2.55958 1.92628 2.67184 2.59161 1.91526 2.63458 2.62067 2.64733 2.64515 2.90671 2.62073 2.62740 2.04490 2.04652 2.03707 2.05989 2.82451 2.64209 2.63932 2.61149 2.61189 2.63387 2.04503 2.63254 2.04495 2.04611 2.05013 2.04905 2.22043 2.04337 2.01513 2.26602 1.95749 2.05891 2.08669 2.10138 2.09336 2.02988 2.16185 2.09097 1.84443 1.95158 1.89745 1.95334 1.92975 1.88694 2.10126 2.08489 2.09703 2.10373 2.07850 2.10091 2.09355 2.09822 2.09141 2.08750 2.10690 2.08874 1.89982 1.89379 1.90546 1.86696 1.97301 1.92300 2.10627 2.15436 2.02152 2.20378 2.06241 2.01699 2.15435 2.11775 2.01103 2.06682 2.06675 2.14928 2.06361 2.06655 2.15285 2.06798 2.08632 2.12889 2.06526 2.08737 2.13054 2.10936 2.08707 2.08676 1.87202 1.89864 1.96315 1.89501 1.95944 1.87406 1.81639 -1.38901 1.17931 -0.88627 -3.01570 -1.64901 2.59117 0.47148 0.97423 -1.13922 3.06243 -2.82281 0.35235 0.21478 -2.89325 -0.04178 3.10372 -3.08081 0.06469 3.08779 -0.05737 -0.01004 3.12798 0.06251 -3.08987 -3.12497 0.00583 -0.04389 3.09575 -3.12197 0.01767 -3.09559 0.03606 -0.01805 3.11360 -3.12506 0.02066 -0.01559 3.13013 3.12213 -0.00804 0.01522 -3.11495 -3.07472 -1.02774 1.12325 -1.05737 0.98960 3.14059 1.08650 3.13348 -0.99872 3.13881 -0.00689 -0.00085 3.13664 0.00158 3.13187 -3.12995 0.00034 0.82114 -2.30991 -2.26954 0.88259 0.06659 -3.10329 -3.12220 -0.00889 -0.03312 3.08772 -3.12607 -0.00523 3.12855 -0.01079 0.01524 -3.12410 3.13303 -0.00537 0.01222 -3.12618 -0.00766 3.13396 3.13162 -0.00995 -0.00547 3.13610 3.13285 -0.00877 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -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 0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00007 0.00004 0.00001 -0.00003 -0.00000 0.00001 -0.00003 0.00000 0.00005 0.00005 0.00003 -0.00001 0.00002 -0.00000 -0.00001 -0.00002 0.00000 -0.00005 0.00004 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00004 -0.00003 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00005 0.00003 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00004 0.00000 0.00004 0.00000 0.00001 0.00002 -0.00000 -0.00001 0.00004 -0.00006 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00004 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00002 0.00003 -0.00003 -0.00000 -0.00001 0.00005 -0.00004 -0.00004 -0.00000 0.00005 -0.00003 0.00000 0.00003 0.00003 -0.00004 0.00001 0.00002 -0.00005 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00025 -0.00027 0.00028 0.00030 0.00033 0.00008 0.00003 0.00003 0.00024 0.00027 0.00024 -0.00048 -0.00051 0.00007 0.00005 0.00032 0.00022 -0.00023 -0.00033 0.00027 0.00036 -0.00008 0.00001 -0.00008 -0.00008 0.00029 0.00029 -0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00005 0.00001 0.00003 0.00004 0.00002 0.00006 0.00004 -0.00002 -0.00004 -0.00004 -0.00006 0.00008 0.00011 0.00009 0.00009 0.00011 0.00010 0.00007 0.00010 0.00008 -0.00003 -0.00001 -0.00005 -0.00003 0.00001 0.00003 -0.00001 0.00000 -0.00040 -0.00040 -0.00040 -0.00040 0.00003 -0.00000 0.00004 -0.00000 0.00004 0.00001 0.00004 0.00001 -0.00004 -0.00002 -0.00001 0.00002 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00007 0.00004 0.00001 -0.00003 -0.00000 0.00001 -0.00003 0.00000 0.00005 0.00005 0.00003 -0.00001 0.00002 -0.00000 -0.00001 -0.00002 0.00000 -0.00005 0.00004 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00004 -0.00003 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00005 0.00003 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00004 0.00000 0.00004 0.00000 0.00001 0.00002 -0.00000 -0.00001 0.00004 -0.00006 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00004 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00002 0.00003 -0.00003 -0.00000 -0.00001 0.00005 -0.00004 -0.00004 -0.00000 0.00005 -0.00003 0.00000 0.00003 0.00003 -0.00004 0.00001 0.00002 -0.00005 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00025 -0.00027 0.00028 0.00030 0.00033 0.00008 0.00003 0.00003 0.00024 0.00027 0.00024 -0.00048 -0.00051 0.00007 0.00005 0.00032 0.00022 -0.00023 -0.00033 0.00027 0.00036 -0.00008 0.00001 -0.00008 -0.00008 0.00029 0.00029 -0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00005 0.00001 0.00003 0.00004 0.00002 0.00006 0.00004 -0.00002 -0.00004 -0.00004 -0.00006 0.00008 0.00011 0.00009 0.00009 0.00011 0.00010 0.00007 0.00010 0.00008 -0.00003 -0.00001 -0.00005 -0.00003 0.00001 0.00003 -0.00001 0.00000 -0.00040 -0.00040 -0.00040 -0.00040 0.00003 -0.00000 0.00004 -0.00000 0.00004 0.00001 0.00004 0.00001 -0.00004 -0.00002 -0.00001 0.00002 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 3.31087 2.58349 2.57700 2.59643 2.55690 2.56426 2.54171 2.54171 2.51549 2.65512 2.57070 2.65752 2.57617 2.31855 2.32101 2.66162 2.55956 1.92628 2.67180 2.59165 1.91526 2.63457 2.62066 2.64736 2.64513 2.90666 2.62070 2.62741 2.04490 2.04652 2.03706 2.05989 2.82446 2.64212 2.63934 2.61149 2.61188 2.63386 2.04503 2.63253 2.04495 2.04611 2.05009 2.04905 2.22047 2.04338 2.01514 2.26605 1.95748 2.05890 2.08673 2.10132 2.09337 2.02986 2.16186 2.09098 1.84442 1.95157 1.89749 1.95334 1.92972 1.88695 2.10126 2.08490 2.09703 2.10373 2.07847 2.10094 2.09354 2.09820 2.09144 2.08748 2.10689 2.08876 1.89982 1.89381 1.90544 1.86699 1.97298 1.92300 2.10626 2.15441 2.02148 2.20373 2.06241 2.01704 2.15431 2.11776 2.01106 2.06685 2.06671 2.14929 2.06363 2.06650 2.15287 2.06799 2.08630 2.12890 2.06527 2.08736 2.13055 2.10935 2.08707 2.08676 1.87201 1.89864 1.96314 1.89502 1.95943 1.87407 1.81614 -1.38928 1.17959 -0.88597 -3.01537 -1.64893 2.59121 0.47151 0.97447 -1.13896 3.06267 -2.82329 0.35184 0.21485 -2.89320 -0.04146 3.10394 -3.08103 0.06436 3.08806 -0.05701 -0.01012 3.12799 0.06243 -3.08995 -3.12468 0.00612 -0.04391 3.09574 -3.12197 0.01768 -3.09557 0.03611 -0.01805 3.11363 -3.12502 0.02068 -0.01553 3.13017 3.12212 -0.00807 0.01518 -3.11501 -3.07464 -1.02763 1.12334 -1.05728 0.98972 3.14069 1.08657 3.13357 -0.99864 3.13878 -0.00691 -0.00089 3.13661 0.00159 3.13190 -3.12996 0.00035 0.82074 -2.31031 -2.26994 0.88219 0.06662 -3.10330 -3.12216 -0.00890 -0.03308 3.08773 -3.12604 -0.00522 3.12851 -0.01081 0.01524 -3.12408 3.13299 -0.00539 0.01221 -3.12618 -0.00765 3.13397 3.13160 -0.00996 -0.00546 3.13610 3.13284 -0.00879 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001475 0.000397 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.187444e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 6 7 8 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 27 28 29 29 30 30 31 19 18 18 23 27 28 32 32 32 16 18 23 32 25 26 17 25 37 25 26 38 19 20 21 22 23 21 22 33 34 35 36 26 27 28 29 30 31 39 31 40 41 1.752 1.3672 1.3637 1.374 1.3531 1.3569 1.345 1.345 1.3311 1.405 1.3603 1.4063 1.3633 1.2269 1.2282 1.4085 1.3545 1.0193 1.4139 1.3714 1.0135 1.3942 1.3868 1.4009 1.3998 1.5382 1.3868 1.3904 1.0821 1.083 1.078 1.09 1.4947 1.3981 1.3967 1.3819 1.3822 1.3938 1.0822 1.3931 1.0821 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 16 23 17 17 25 25 25 26 10 10 19 14 14 21 2 2 2 3 3 10 1 1 16 16 16 22 17 17 19 17 17 20 4 4 4 11 11 18 26 26 27 12 12 14 13 13 15 5 5 24 6 6 24 27 27 31 28 28 31 29 29 30 7 7 7 8 8 9 10 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 18 32 25 37 37 26 38 38 19 20 20 21 22 22 3 10 23 10 23 23 16 21 21 22 33 33 19 34 34 20 35 35 11 18 36 18 36 36 27 28 28 14 15 15 15 24 24 24 29 29 24 30 30 31 39 39 31 40 40 30 41 41 8 9 11 9 11 11 117.4639 117.4018 127.2214 117.0766 115.4586 129.8335 112.1557 117.9666 119.5584 120.4 119.9406 116.3038 123.8649 119.8036 105.6778 111.8175 108.716 111.9182 110.5665 108.1137 120.3935 119.4556 120.1508 120.5348 119.0893 120.3735 119.9518 120.2191 119.8287 119.6047 120.7164 119.6757 108.8519 108.5062 109.175 106.9688 113.0452 110.1797 120.6804 123.4358 115.8245 126.2671 118.1676 115.5649 123.435 121.3383 115.2237 118.42 118.4161 123.1447 118.2361 118.4046 123.349 118.4863 119.5373 121.9763 118.331 119.5978 122.071 120.8575 119.5802 119.5623 107.259 108.784 112.4803 108.576 112.2675 107.3755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D81 D82 D83 D84 D85 D86 D87 18 18 16 16 16 32 32 32 23 23 23 25 25 37 37 17 17 37 37 26 26 38 38 25 25 38 38 10 10 20 20 10 10 19 19 14 14 22 22 14 14 21 21 2 2 2 3 3 3 10 10 10 1 1 16 16 16 16 33 33 27 27 28 28 26 26 28 28 26 26 27 27 5 5 24 24 6 6 24 24 27 27 39 39 28 28 40 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 16 16 18 18 18 23 23 23 32 32 32 17 17 17 17 25 25 25 25 25 25 25 25 26 26 26 26 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 21 21 21 21 22 22 22 22 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 19 20 2 3 23 4 18 36 7 8 9 21 22 21 22 12 15 12 15 12 14 12 14 13 24 13 24 1 21 1 21 22 33 22 33 19 34 19 34 20 35 20 35 4 11 36 4 11 36 4 11 36 17 34 17 34 17 35 17 35 13 15 13 15 5 29 5 29 6 30 6 30 31 39 31 39 31 40 31 40 30 41 30 41 29 41 29 104.0717 -79.5843 67.5693 -50.7793 -172.7868 -94.4813 148.4634 27.0135 55.819 -65.2726 175.4644 -161.7349 20.1883 12.3058 -165.771 -2.3938 177.8299 -176.5173 3.7065 176.9173 -3.2873 -0.5752 179.2202 3.5818 -177.0364 -179.0477 0.3342 -2.5148 177.3732 -178.8758 1.0122 -177.3645 2.0663 -1.0345 178.3963 -179.0528 1.1836 -0.8931 179.3433 178.8851 -0.4604 0.872 -178.4735 -176.1683 -58.8852 64.3574 -60.5829 56.7001 179.9428 62.2519 179.535 -57.2224 179.8406 -0.3949 -0.0484 179.716 0.0906 179.443 -179.3328 0.0196 47.0479 -132.3481 -130.0351 50.5689 3.8153 -177.8055 -178.8888 -0.5096 -1.8976 176.9132 -179.1107 -0.2999 179.2527 -0.6182 0.8734 -178.9975 179.5093 -0.3079 0.7003 -179.1169 -0.4389 179.5626 179.4287 -0.5698 -0.3133 179.6852 179.4991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 798 A 766 A 766 1241 798 123 123 3343.0605847278 41 41 41 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 -0.0436402929 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.856460 0.000000 3.406681 2.176311 0.000000 3.888074 3.544479 2.777116 0.000000 9.076053 11.604439 11.158787 12.645109 0.000000 9.441449 10.541769 10.194202 12.488555 4.724554 0.000000 6.842062 4.696971 4.800045 2.970861 15.406765 14.888302 0.000000 7.297798 3.670289 4.705295 3.868875 15.067318 14.210068 2.166022 0.000000 7.551550 4.478277 4.689202 4.114165 15.756653 14.570962 2.175775 2.172965 0.000000 2.988291 2.258763 2.257211 2.747213 10.372451 10.183125 5.090803 4.830999 5.692843 0.000000 5.465364 2.717522 2.728924 2.261434 13.664781 12.776968 2.251605 2.248828 2.171232 3.547234 0.000000 6.915997 6.793784 7.091648 9.194937 6.031587 4.398705 11.343668 10.392750 11.166628 6.579592 9.334302 0.000000 6.609483 9.073572 8.457639 10.150028 2.841114 3.876088 12.891479 12.589544 13.104450 7.944247 11.051092 4.160086 0.000000 5.096366 6.498450 6.230716 8.056138 5.163947 4.874811 10.595376 10.064877 10.725291 5.596313 8.697593 2.303475 2.718672 0.000000 7.361300 8.511638 8.361904 10.359326 3.916350 2.859606 12.820636 12.142698 12.789088 7.869092 10.844768 2.267622 2.290314 2.342320 0.000000 2.735849 2.879224 2.738090 4.009918 9.039056 8.805214 6.447806 6.062450 6.847799 1.405003 4.722812 5.261710 6.586590 4.192829 6.466884 0.000000 4.024140 5.166926 4.940267 6.690507 6.439977 6.146539 9.198516 8.686483 9.384831 4.190752 7.331750 2.935545 3.969642 1.408473 3.698222 2.786527 0.000000 3.708545 1.367162 1.363670 2.365447 11.339748 10.662272 4.260334 3.895826 4.484650 1.360329 2.367735 7.130906 8.778591 6.379312 8.568518 2.363777 4.994346 0.000000 1.752024 4.077980 3.236179 4.480863 8.206760 8.254398 7.231069 7.158770 7.697450 2.418742 5.553023 5.272217 5.687876 3.668326 5.998334 1.394161 2.413672 3.322419 0.000000 4.024497 3.036020 3.610431 5.137642 8.708757 8.195128 7.238301 6.454741 7.432021 2.422645 5.436685 4.254375 6.369170 3.728470 5.797715 1.386798 2.411487 3.137056 2.407662 0.000000 2.717084 5.079697 4.345460 5.860320 6.878729 6.953545 8.585327 8.397947 8.930386 3.689118 6.818322 4.280579 4.311693 2.386429 4.688086 2.410238 1.400905 4.546851 1.386829 2.782968 0.000000 4.541088 4.287496 4.636650 6.383868 7.472003 6.880120 8.595551 7.806711 8.704989 3.696674 6.727404 2.925322 5.180756 2.477963 4.424712 2.411546 1.399752 4.416958 2.789119 1.390363 2.423037 0.000000 4.451749 2.363183 2.387311 1.373968 12.661930 12.179805 2.781050 2.856414 3.483289 2.348938 1.406282 8.630512 10.146423 7.815972 10.048739 3.672932 6.417731 1.538163 4.520940 4.516364 5.850099 5.850931 0.000000 8.883459 10.759851 10.351735 12.270109 2.363530 2.363313 14.891460 14.381064 14.919373 9.929596 12.943615 4.660501 2.377420 4.357979 2.421138 8.531086 5.761661 10.676988 7.811276 8.047041 6.427356 6.711255 12.123442 0.000000 6.375794 7.123981 7.101534 9.104156 5.026024 3.974552 11.482896 10.747592 11.447292 6.555884 9.509412 1.226913 2.955197 1.354470 1.413878 5.165701 2.475145 7.231053 4.863222 4.412143 3.664339 3.034432 8.717162 3.798822 0.000000 7.450088 9.327610 8.917297 10.789025 2.807585 2.862967 13.413383 12.927543 13.491157 8.438760 11.489926 3.577632 1.228226 2.882533 1.371423 7.042068 4.279888 9.207621 6.326906 6.596243 4.945769 5.285961 10.643085 1.494668 2.522691 0.000000 9.574296 11.795901 11.359932 13.092683 1.353069 3.609980 15.794858 15.362647 15.963597 10.780688 13.932348 5.805143 2.988627 5.302285 3.576729 9.402384 6.678174 11.632340 8.614171 8.980923 7.238292 7.671369 13.028850 1.398132 4.898045 2.514236 0.000000 9.757308 11.286199 10.901400 13.022365 3.607404 1.356948 15.547636 14.949139 15.392745 10.692463 13.507503 5.010038 3.529799 5.164158 3.029147 9.292868 6.539540 11.309873 8.641724 8.734883 7.278842 7.387294 12.799957 1.396667 4.383906 2.546607 2.367853 0.000000 10.913205 13.122121 12.681411 14.456358 2.349508 4.120848 17.156882 16.709089 17.285857 12.152364 15.272617 6.959274 4.323070 6.644257 4.768115 10.770049 8.032258 12.983521 9.979936 10.325217 8.600569 8.998814 14.391022 2.444862 6.144829 3.803821 1.381943 2.763961 0.000000 11.074655 12.656028 12.260860 14.389543 4.120438 2.352869 16.923354 16.321621 16.746644 12.072541 14.876021 6.300972 4.720420 6.533379 4.367032 10.672733 7.915718 12.688343 10.003070 10.109152 8.634343 8.755042 14.178754 2.446111 5.737503 3.826947 2.767498 1.382153 2.423857 0.000000 11.595019 13.508952 13.085724 15.053763 3.615478 3.617283 17.680067 17.150656 17.644194 12.738913 15.703599 7.161841 5.027599 7.163249 5.075652 11.339873 8.568336 13.461558 10.601180 10.827204 9.215046 9.473063 14.917824 2.811728 6.488276 4.305365 2.385316 2.382965 1.393785 1.393082 0.000000 6.685391 3.718753 4.089158 3.088720 14.917089 14.056314 1.345010 1.345035 1.331139 4.645476 1.363257 10.488668 12.345396 9.945981 12.085416 5.904410 8.566035 3.581590 6.808266 6.533583 8.094838 7.867801 2.366585 14.227012 10.726828 12.768789 15.208292 14.795009 16.554333 16.166057 16.994671 0.000000 4.869375 2.633379 3.862800 5.227825 9.551042 8.885299 6.935657 5.874071 7.056640 2.637623 5.202674 4.728173 7.307231 4.621127 6.518179 2.133860 3.396572 3.122916 3.382757 1.082116 3.864879 2.150715 4.368904 8.845912 5.112077 7.433088 9.798050 9.476975 11.121910 10.836724 11.586879 6.153832 0.000000 2.848029 6.036031 5.032987 6.447780 6.359524 6.730547 9.280560 9.268330 9.666461 4.558838 7.565111 4.758467 3.776067 2.590906 4.656898 3.390546 2.159293 5.390199 2.142486 3.865929 1.082974 3.406270 6.614558 6.036105 3.911994 4.613081 6.755533 6.940571 8.094644 8.250504 8.753007 8.863235 4.947789 0.000000 5.618844 4.816033 5.472229 7.268941 7.459597 6.609920 9.288646 8.291029 9.288682 4.559977 7.412837 2.315761 5.384167 2.745986 4.185332 3.383937 2.159344 5.187910 3.866936 2.139901 3.404945 1.077969 6.607405 6.572322 2.805899 5.250026 7.565095 7.153931 8.839067 8.486145 9.240259 8.484990 2.471213 4.304859 0.000000 5.036101 2.667000 3.319202 2.014903 12.933848 12.642958 2.777475 2.541319 3.809474 2.597742 2.089490 8.869094 10.540720 8.144875 10.367812 3.971117 6.736925 2.170468 4.969538 4.651089 6.280316 6.034361 1.090046 12.495816 9.011444 11.009129 13.358583 13.220406 14.730121 14.602506 15.303015 2.522181 4.329518 7.107421 6.707575 0.000000 5.069171 7.196494 6.681911 8.384614 4.497124 4.776544 11.063068 10.703261 11.282728 6.081567 9.218704 3.159999 1.897552 1.019342 2.429887 4.707587 2.080836 6.917954 3.907858 4.484524 2.527825 3.354892 8.300662 3.919366 2.015101 2.435500 4.733601 4.872516 6.094798 6.205519 6.714902 10.494938 5.449457 2.293261 3.733968 8.672943 0.000000 8.274085 9.033886 9.032839 11.118368 4.277465 2.465075 13.473561 12.668522 13.342213 8.579096 11.460650 2.379586 3.170879 3.214806 1.013514 7.191317 4.485001 9.217842 6.844893 6.389509 5.580025 5.004844 10.718272 2.525377 2.026596 2.052236 3.707756 2.750404 4.704455 3.982788 4.803437 12.675013 6.998790 5.622620 4.573036 11.012949 3.428058 0.000000 11.495769 13.905149 13.451245 15.097823 2.571395 5.202740 17.843272 17.448298 18.069864 12.819550 16.021443 7.840028 5.011071 7.406841 5.659124 11.457286 8.765743 13.715039 10.633767 11.052892 9.272246 9.750490 15.085538 3.412146 6.995182 4.648499 2.134345 3.845817 1.082181 3.414407 2.170548 17.294913 11.857991 8.725963 9.614940 15.393990 6.803714 5.643248 0.000000 11.762861 13.110033 12.732205 14.979589 5.202287 2.574556 17.437575 16.779566 17.136326 12.682191 15.337769 6.776881 5.610983 7.227617 5.049745 11.291709 8.573125 13.210196 10.669078 10.690391 9.324714 9.346443 14.719649 3.412914 6.348872 4.680849 3.849288 2.135142 3.415080 1.082139 2.170849 16.623688 11.377919 8.977869 9.031843 15.173732 6.977512 4.548967 4.327600 0.000000 12.650788 14.574030 14.146687 16.128278 4.491045 4.493435 18.755769 18.220685 18.700390 13.821007 16.771041 8.179164 6.086845 8.244713 6.135420 12.421861 9.649950 14.536668 11.678292 11.901814 10.292001 10.543700 15.995532 3.894484 7.547837 5.388006 3.368091 3.366244 2.145911 2.145089 1.082757 18.064120 12.650751 9.813431 10.288192 16.384459 7.794500 5.806958 2.501495 2.502001 0.000000 C17H9ClF8N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483.6331255999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;8;9;14;15;10;11;12;13;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9565,2.6948,.6567;4.1493,-1.5291,-.3105;3.7992,-.0992,1.2923;5.6679,1.6343,.1897;-6.9034,1.9061,-1.1475;-6.2253,-1.9381,1.514;8.3915,.461,.0127;7.7831,-1.444,-.8195;8.3301,-1.3072,1.279;3.3721,.5261,-.8342;6.4353,-.4374,.6729;-2.5749,-2.2879,-.915;-4.4749,1.2495,.1727;-2.1803,-.0648,-.4589;-4.343,-.9628,-.4051;1.9863,.3277,-.7148;-.7776,.0065,-.5646;4.1821,-.1951,-.013;1.2079,1.2848,-.0653;1.3816,-.7729,-1.3032;-.1679,1.1282,.012;.0035,-.9432,-1.2334;5.6219,.3154,-.1927;-6.4917,-.0094,.1746;-2.9588,-1.1624,-.6132;-5.0186,.1635,-.0103;-7.3922,.9064,-.3778;-7.0565,-1.0324,.9395;-8.7603,.8207,-.2019;-8.4155,-1.1546,1.1599;-9.2665,-.2178,.5778;7.7195,-.6729,.2807;1.9962,-1.4938,-1.8263;-.7669,1.8726,.5217;-.453,-1.7992,-1.7034;5.9217,.2349,-1.2376;-2.6658,.777,-.1513;-4.8771,-1.8126,-.5459;-9.4052,1.5529,-.6699;-8.7865,-1.9638,1.7751;-10.3351,-.2976,.7332; 0.4436801 0.0328135 0.0317018 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= 766 RedAO= T EigKep= 1.02D-06 NBF= 766 NBsUse= 765 1.00D-06 EigRej= 4.77D-07 NBFU= 765 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= 707 707 707 707 707 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2323.23310226998 -2323.23310227 1 2.315965669859e+03 -1.216832438548e+04 4.186087399458e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323332639 LenY= 11322695037 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12884 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 7.90D-14 1.00D-09 XBig12= 3.38D+02 6.89D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 7.90D-14 1.00D-09 XBig12= 5.74D+01 1.30D+00. 123 vectors produced by pass 2 Test12= 7.90D-14 1.00D-09 XBig12= 5.96D-01 8.01D-02. 123 vectors produced by pass 3 Test12= 7.90D-14 1.00D-09 XBig12= 4.14D-03 5.80D-03. 123 vectors produced by pass 4 Test12= 7.90D-14 1.00D-09 XBig12= 1.47D-05 2.62D-04. 123 vectors produced by pass 5 Test12= 7.90D-14 1.00D-09 XBig12= 3.02D-08 1.31D-05. 82 vectors produced by pass 6 Test12= 7.90D-14 1.00D-09 XBig12= 5.25D-11 4.42D-07. 4 vectors produced by pass 7 Test12= 7.90D-14 1.00D-09 XBig12= 7.84D-14 1.73D-08. 1 vectors produced by pass 8 Test12= 7.90D-14 1.00D-09 XBig12= 8.60D-17 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 825 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 347.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 452.276 13.610 346.803 -12.324 15.293 242.265 443.715 14.551 391.841 -12.068 14.628 267.689 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT47349.400S 2024-08-23T18:48:31.000 -101.56902 -24.74454 -24.74143 -24.74080 -24.72466 -24.72219 -24.71371 -24.71312 -24.71051 -19.22056 -19.20268 -19.13820 -19.12087 -14.38084 -14.36957 -10.50561 -10.42854 -10.35865 -10.33797 -10.32775 -10.28956 -10.28875 -10.26199 -10.25736 -10.24691 -10.22139 -10.20335 -10.20027 -10.19834 -10.19476 -10.19436 -10.19166 -9.48362 -7.24836 -7.23845 -7.23793 -1.36229 -1.30792 -1.26847 -1.26281 -1.25810 -1.25236 -1.25038 -1.23772 -1.13485 -1.12062 -1.09858 -1.07610 -0.97293 -0.95228 -0.90920 -0.89437 -0.85535 -0.82820 -0.80076 -0.78184 -0.77560 -0.76049 -0.73356 -0.70567 -0.69047 -0.66453 -0.65381 -0.65134 -0.64644 -0.64333 -0.64110 -0.63850 -0.61187 -0.60454 -0.59739 -0.59129 -0.58373 -0.57584 -0.55702 -0.55400 -0.54480 -0.53426 -0.51766 -0.51106 -0.50660 -0.50401 -0.50399 -0.49975 -0.49896 -0.48859 -0.48593 -0.48336 -0.48094 -0.47106 -0.46955 -0.46734 -0.46567 -0.46200 -0.45950 -0.45868 -0.45066 -0.44828 -0.44402 -0.44359 -0.44093 -0.43387 -0.42559 -0.41577 -0.41050 -0.40635 -0.39976 -0.39756 -0.38968 -0.38795 -0.38024 -0.37744 -0.36542 -0.35617 -0.33182 -0.32575 -0.31959 -0.31169 -0.30371 -0.28157 -0.26989 -0.26982 -0.24749 -0.07293 -0.03769 -0.03670 -0.02635 -0.00996 -0.00503 -0.00157 0.00536 0.01639 0.01858 0.02207 0.02770 0.02937 0.03266 0.03743 0.04113 0.04400 0.04495 0.04707 0.05181 0.05688 0.05910 0.06369 0.06559 0.06690 0.06867 0.07146 0.07679 0.07830 0.08206 0.08711 0.08948 0.09354 0.09425 0.09955 0.10403 0.10681 0.10975 0.11064 0.11398 0.11444 0.11740 0.11916 0.12349 0.12936 0.13043 0.13332 0.13604 0.14022 0.14368 0.14558 0.14620 0.14937 0.15005 0.15335 0.15560 0.15767 0.15977 0.16344 0.16529 0.16796 0.16985 0.17293 0.17783 0.17896 0.18042 0.18156 0.18423 0.18526 0.18659 0.19196 0.19494 0.19637 0.19932 0.20140 0.20496 0.20744 0.20994 0.21251 0.21340 0.21532 0.21885 0.22001 0.22416 0.22659 0.23008 0.23392 0.23485 0.23621 0.23984 0.24216 0.24477 0.24711 0.25273 0.25294 0.25532 0.25725 0.25955 0.26077 0.26411 0.26617 0.26910 0.26965 0.27195 0.27538 0.27600 0.28038 0.28288 0.28533 0.28924 0.29083 0.29290 0.29613 0.29685 0.30034 0.30146 0.30413 0.30824 0.31004 0.31344 0.31614 0.32026 0.32631 0.32954 0.33348 0.33507 0.33633 0.34089 0.34218 0.34350 0.34598 0.34848 0.35116 0.35272 0.35590 0.35873 0.36282 0.36614 0.36706 0.37257 0.37403 0.37664 0.37819 0.38127 0.38427 0.38802 0.39127 0.39500 0.39698 0.39836 0.40588 0.41088 0.41473 0.42079 0.42291 0.42763 0.43387 0.43945 0.44228 0.44765 0.45021 0.46062 0.46248 0.46784 0.47011 0.47553 0.48559 0.48721 0.49418 0.49854 0.50615 0.51451 0.51742 0.52382 0.52604 0.53478 0.53750 0.54152 0.54416 0.55311 0.55448 0.56988 0.57160 0.57221 0.58046 0.58502 0.59157 0.59373 0.59757 0.60223 0.61116 0.61494 0.61719 0.62520 0.62994 0.63118 0.63701 0.64364 0.64866 0.65477 0.65893 0.66447 0.67653 0.67780 0.68263 0.68440 0.69718 0.69862 0.70339 0.70754 0.71105 0.71447 0.71778 0.72272 0.73125 0.73235 0.73829 0.74201 0.74706 0.75257 0.75992 0.76117 0.77721 0.78298 0.79020 0.79394 0.81223 0.82109 0.82124 0.83028 0.83890 0.84198 0.84681 0.85132 0.85772 0.86704 0.87355 0.87770 0.88974 0.89553 0.90273 0.90831 0.91587 0.92605 0.92938 0.93217 0.94303 0.95231 0.96349 0.96719 0.97822 0.98354 0.99027 1.00370 1.00431 1.01139 1.01195 1.02033 1.02615 1.03143 1.03438 1.03895 1.04340 1.05111 1.05653 1.06671 1.06857 1.08461 1.09652 1.10384 1.11147 1.11483 1.13390 1.13816 1.15342 1.16024 1.16225 1.17753 1.18890 1.18973 1.19402 1.20361 1.21163 1.21806 1.23030 1.24091 1.24776 1.25948 1.26336 1.27890 1.28088 1.28436 1.29207 1.29723 1.30637 1.31827 1.32618 1.32898 1.33959 1.34959 1.35530 1.36580 1.38102 1.38454 1.39371 1.40112 1.40916 1.41742 1.42195 1.43005 1.43061 1.43240 1.43327 1.43546 1.45186 1.45735 1.46457 1.47250 1.47450 1.47805 1.48729 1.49318 1.49984 1.50692 1.51032 1.51597 1.52484 1.53303 1.53510 1.53887 1.54620 1.55178 1.55671 1.56061 1.56395 1.56702 1.57175 1.58695 1.58911 1.59444 1.59706 1.61071 1.62107 1.63014 1.64420 1.64565 1.65822 1.67197 1.68053 1.68488 1.69446 1.69674 1.69962 1.71371 1.73089 1.73637 1.74350 1.74887 1.75065 1.77491 1.78065 1.78490 1.79654 1.79957 1.81221 1.82369 1.83694 1.84689 1.85252 1.86053 1.87450 1.87713 1.89115 1.89341 1.90048 1.90862 1.91431 1.92596 1.92738 1.93669 1.94979 1.95534 1.96101 1.96401 1.97056 1.97253 1.98595 1.98996 1.99876 2.00023 2.00418 2.01775 2.02672 2.04081 2.04799 2.05818 2.08114 2.09528 2.10832 2.13223 2.13578 2.14917 2.15009 2.16633 2.18934 2.20131 2.21474 2.22442 2.23300 2.25437 2.25700 2.26314 2.28368 2.29995 2.30867 2.31648 2.32232 2.35740 2.36686 2.38636 2.42592 2.44458 2.44953 2.45540 2.46130 2.47793 2.52046 2.53432 2.56376 2.58598 2.60919 2.62811 2.64166 2.66953 2.68255 2.69056 2.69356 2.71222 2.71964 2.72490 2.73523 2.74550 2.74929 2.75802 2.76098 2.76386 2.76947 2.77558 2.78163 2.78653 2.79052 2.80075 2.81358 2.82330 2.82620 2.83875 2.84430 2.84929 2.86570 2.86801 2.87472 2.88155 2.90300 2.90441 2.91483 2.92239 2.93114 2.94092 2.94574 2.95656 2.98684 3.00670 3.03850 3.06724 3.06945 3.07292 3.08043 3.08853 3.09949 3.13265 3.15015 3.15740 3.17498 3.18532 3.19007 3.20147 3.22488 3.26000 3.29415 3.31256 3.31915 3.33483 3.33708 3.34213 3.36756 3.37596 3.39146 3.44491 3.49560 3.52271 3.54141 3.55311 3.56474 3.61340 3.61914 3.62722 3.66515 3.68230 3.69654 3.70153 3.71378 3.72039 3.72210 3.74197 3.74767 3.75600 3.75956 3.76882 3.77629 3.77733 3.77795 3.78410 3.79057 3.79676 3.81766 3.83079 3.84090 3.85034 3.85761 3.87234 3.89317 3.90039 3.91555 3.91769 3.92307 3.94652 3.95904 3.96199 3.97975 4.00214 4.00444 4.02790 4.04487 4.07706 4.08358 4.09674 4.10262 4.10472 4.11075 4.12194 4.15824 4.16218 4.20291 4.22211 4.26087 4.28086 4.51059 4.68582 4.70924 4.81197 4.82771 4.83120 4.83930 4.86406 4.88145 4.89178 4.91194 4.92034 4.94290 5.06193 5.06540 5.07437 5.16259 5.17065 5.25591 5.31312 5.32888 5.38884 5.66667 5.74438 5.78301 5.83085 6.26331 6.28699 6.31046 6.31551 6.32670 6.33474 6.33827 6.34409 6.36890 6.37621 6.37984 6.42198 6.46019 6.46768 6.46876 6.47557 6.50829 6.57340 6.64641 6.71089 6.71116 6.74021 6.75537 6.77352 9.81272 23.44986 23.50360 23.54330 23.56124 23.68163 23.82919 23.84518 23.84767 23.90662 23.93528 23.94978 24.02678 24.03391 24.06981 24.07156 24.16212 24.16971 25.86676 26.24043 26.70430 35.58224 35.64431 49.86979 49.92350 49.99810 50.02164 66.72309 66.73587 66.76250 66.77741 66.78650 66.79135 66.79565 66.82363 215.81163 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl F F F F F F F F O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H 0.315404 -0.112643 -0.089602 -0.140221 -0.178040 -0.170016 -0.141238 -0.139014 -0.126461 0.012103 -0.230053 -0.469187 -0.396702 -0.242865 -0.229630 -1.366648 -0.121165 -0.172189 1.386094 -0.440258 -0.361785 0.227728 0.027027 2.227228 0.505295 -0.268714 -1.040766 -1.245130 0.308330 0.312602 -0.404775 0.592798 0.182506 0.188657 0.187448 0.285061 0.376909 0.391343 0.183605 0.183623 0.193339 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl F F F F F F F F O O O O N N C C C C C C C C C C C C C C C C C 0.315404 -0.112643 -0.089602 -0.140221 -0.178040 -0.170016 -0.141238 -0.139014 -0.126461 0.012103 -0.230053 -0.469187 -0.396702 0.134044 0.161713 -1.366648 -0.121165 -0.172189 1.386094 -0.257752 -0.173128 0.415176 0.312088 2.227228 0.505295 -0.268714 -1.040766 -1.245130 0.491935 0.496225 -0.211436 0.592798 0.00000 -4.02452521e+00 -5.35437718e-01 -8.71375258e-01 4.52276397e+02 1.36104401e+01 3.46802692e+02 -1.23243622e+01 1.52931423e+01 2.42265039e+02 -5.6180 -3.8280 -0.0019 -0.0017 -0.0006 4.9308 9.8311 15.1433 24.7766 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.3484 14.8774 24.3284 32.1431 35.2657 38.9394 42.9522 46.6377 61.2735 69.2646 84.1077 91.7945 108.2276 119.2064 148.9363 169.3487 175.5963 193.1462 201.6877 217.1415 220.8394 239.4103 242.2576 259.0418 268.9298 293.7004 337.2528 345.7362 377.3098 407.3790 414.6422 417.9597 431.4376 447.9936 457.9088 472.3670 493.7658 512.4300 522.1470 531.4560 549.6359 564.6562 578.7166 594.7421 603.0339 604.3931 612.3693 627.4345 639.9443 657.3418 667.6640 676.3236 705.0369 712.2965 742.0888 754.9432 761.4156 775.8358 777.6275 810.1070 818.7776 849.1358 861.8784 883.9342 889.0469 902.5319 906.0193 935.8201 976.5229 994.1836 997.8563 1021.8469 1033.3585 1048.7559 1071.7482 1077.9074 1099.5780 1114.9796 1149.1403 1153.0062 1169.2289 1172.9109 1177.1257 1205.5080 1234.2897 1241.1081 1248.9032 1261.0116 1268.0873 1288.0427 1304.5807 1306.7890 1333.8153 1335.0526 1389.4196 1423.3128 1478.6608 1481.5386 1482.2057 1516.4653 1530.0257 1577.7212 1610.0729 1627.3197 1637.3738 1656.1926 1670.7953 1696.0612 3141.8324 3195.6660 3198.5056 3211.9766 3211.9971 3217.3435 3252.1111 3434.7595 3585.9866 11.5897 9.3236 12.2811 13.3381 12.5096 11.9229 11.4794 11.0256 11.0564 13.4481 9.5927 10.3040 11.9864 10.2770 6.6000 11.8798 9.4629 11.0500 13.1454 13.1187 10.7485 11.4172 4.8074 13.9594 11.9676 12.2388 18.0660 10.1186 7.5504 11.7625 11.2808 11.2794 10.6963 10.5031 3.6309 7.2126 4.8280 6.7727 11.7595 9.1615 9.7426 9.0589 8.3797 5.1818 4.4508 5.6571 10.4754 1.2934 8.7017 8.1923 1.4119 4.9057 3.9370 3.0899 6.3375 8.4825 7.5930 2.2430 4.1926 3.2400 5.4353 1.9678 4.2301 1.9335 4.8295 8.8396 1.4197 6.2674 1.3468 7.1793 1.3199 7.5547 11.4986 8.7347 3.2026 1.9236 12.9287 11.2158 6.5334 4.1777 1.3235 1.1361 6.3413 11.8569 3.4923 2.0555 2.1938 4.3696 2.9096 3.1684 4.4903 1.7194 7.7605 6.8460 1.3254 3.3036 1.5132 3.1419 3.0725 2.0159 2.7485 2.5991 6.7051 4.3890 5.1323 8.4126 6.4389 4.7361 1.0904 1.0935 1.0894 1.0932 1.0923 1.0979 1.0933 1.0808 1.0789 0.0004 0.0012 0.0043 0.0081 0.0092 0.0107 0.0125 0.0141 0.0245 0.0380 0.0400 0.0512 0.0827 0.0860 0.0863 0.2007 0.1719 0.2429 0.3151 0.3644 0.3089 0.3856 0.1662 0.5519 0.5100 0.6220 1.2107 0.7126 0.6333 1.1501 1.1427 1.1609 1.1731 1.2420 0.4486 0.9482 0.6935 1.0478 1.8890 1.5246 1.7341 1.7017 1.6535 1.0799 0.9536 1.2175 2.3144 0.3000 2.0996 2.0856 0.3708 1.3221 1.1530 0.9237 2.0563 2.8484 2.5936 0.7955 1.4938 1.2528 2.1469 0.8360 1.8514 0.8901 2.2491 4.2423 0.6866 3.2339 0.7567 4.1808 0.7743 4.6477 7.2343 5.6604 2.1674 1.3168 9.2099 8.2151 5.0832 3.2723 1.0661 0.9208 5.1770 10.1522 3.1347 1.8655 2.0161 4.0939 2.7567 3.0971 4.5026 1.7299 8.1345 7.1893 1.5075 3.9431 1.9493 4.0632 3.9771 2.7314 3.7909 3.8118 10.2410 6.8479 8.1070 13.5957 10.5904 8.0270 6.3419 6.5797 6.5666 6.6453 6.6399 6.6962 6.8130 7.5124 8.1744 0.2072 0.5247 0.7052 0.1816 1.0815 0.3815 2.6892 0.3176 3.5420 0.8631 5.4826 1.2247 0.3615 18.3689 1.1292 4.1121 9.4342 0.5587 1.5425 16.4068 9.3830 4.4289 0.0518 2.1305 1.0826 11.8091 1.9528 12.7921 6.6238 0.7474 4.6928 6.5430 16.3409 10.0961 12.9410 5.6108 4.7219 17.4063 3.3314 30.8650 18.8522 9.6687 23.1037 13.9730 26.2546 34.8557 13.7861 193.6815 50.6639 43.2488 43.0925 36.7354 16.1306 43.1119 5.5352 34.7859 4.9676 37.4996 56.8606 95.2021 9.1010 77.1733 57.3669 13.7196 74.5880 16.6216 0.2901 54.7355 1.1643 204.8962 0.5979 147.4271 719.6485 51.9691 29.2151 16.9015 640.6589 561.3305 1121.8223 201.7938 94.4135 0.2026 51.0823 684.5277 735.7883 99.2094 60.2082 19.8227 97.9178 445.2527 348.4100 3.8421 22.9203 5.0101 7.6448 121.4856 3.9060 102.5540 124.7129 858.3597 209.4223 677.3324 94.2954 680.1357 95.6264 252.7889 1202.5038 388.9805 4.0549 2.0376 3.4644 0.0274 0.6897 0.7726 5.1363 489.8279 176.0706 -0.02 0.02 -0.21 0.03 -0.04 0.08 -0.03 0.03 -0.00 -0.04 0.01 -0.05 0.06 0.20 0.30 -0.04 -0.16 -0.20 -0.01 0.07 0.08 0.05 0.04 0.11 -0.00 0.10 0.12 0.00 -0.09 -0.04 -0.01 0.05 0.06 -0.07 -0.02 -0.20 0.06 -0.05 0.12 -0.00 -0.07 -0.04 -0.03 -0.01 -0.07 0.00 -0.08 -0.04 -0.00 -0.08 -0.05 -0.00 -0.03 0.01 -0.01 -0.04 -0.12 0.01 -0.13 0.03 -0.01 -0.03 -0.12 0.01 -0.12 0.03 -0.01 -0.01 0.01 0.02 0.02 0.05 -0.03 -0.03 -0.11 0.02 -0.02 0.04 0.04 0.12 0.18 -0.01 -0.05 -0.07 0.04 0.16 0.20 -0.01 -0.03 -0.06 0.01 0.08 0.08 0.01 0.07 0.09 0.01 -0.16 0.09 -0.01 0.00 -0.18 0.01 -0.16 0.09 0.01 -0.05 0.02 0.02 -0.07 0.02 -0.05 0.02 -0.14 0.06 0.24 0.30 -0.03 -0.09 -0.15 0.01 0.10 0.09 -0.01 0.07 -0.06 -0.06 0.03 0.00 -0.07 0.04 -0.01 0.02 -0.02 0.07 -0.12 -0.06 0.03 0.18 -0.00 0.04 -0.01 -0.13 0.07 -0.07 -0.13 0.11 -0.09 -0.10 0.11 0.02 0.06 -0.02 -0.05 -0.05 0.07 0.05 0.07 -0.10 -0.01 0.04 -0.10 0.00 0.09 -0.17 0.03 0.03 -0.09 0.01 0.08 -0.07 0.01 0.10 -0.15 -0.03 0.03 0.01 0.00 0.08 -0.09 0.02 0.09 -0.11 -0.00 0.09 -0.13 0.02 0.10 -0.15 -0.01 -0.01 0.05 0.03 -0.03 0.03 0.03 0.07 -0.12 0.01 0.02 -0.06 -0.03 -0.07 0.07 0.11 -0.04 0.08 -0.02 -0.11 0.16 0.13 -0.08 0.16 0.06 -0.12 0.20 -0.06 -0.10 0.09 0.03 0.10 -0.10 -0.01 0.08 -0.13 0.02 0.11 -0.17 0.02 -0.01 0.06 -0.01 0.08 -0.17 0.05 0.01 -0.04 -0.07 -0.14 0.19 0.20 -0.09 0.20 0.07 -0.15 0.27 -0.02 0.19 -0.11 -0.06 0.09 0.09 0.03 0.16 0.05 0.10 0.03 -0.01 0.06 0.04 0.10 -0.07 -0.15 -0.13 0.04 -0.22 -0.18 -0.16 -0.23 -0.01 -0.04 -0.13 -0.05 0.01 0.11 0.04 0.00 -0.01 -0.01 0.07 0.02 0.12 -0.01 -0.03 0.13 0.02 0.03 0.11 0.04 -0.02 0.09 0.01 0.10 0.04 0.02 0.06 0.09 0.00 0.10 0.04 0.00 0.13 -0.01 0.03 0.06 0.10 0.00 0.11 0.01 0.03 0.04 0.13 0.02 0.03 0.00 -0.00 -0.05 -0.00 0.04 0.01 0.11 0.00 -0.03 0.08 0.02 -0.02 0.01 -0.04 -0.11 -0.11 0.01 -0.04 -0.08 -0.06 -0.13 -0.20 -0.03 -0.10 -0.18 -0.04 -0.15 -0.06 0.03 0.05 0.13 -0.01 0.13 -0.03 0.05 0.00 0.18 -0.00 0.01 -0.00 0.01 0.02 0.11 0.06 -0.02 0.05 0.04 -0.01 -0.07 -0.09 -0.18 -0.28 -0.04 -0.11 -0.25 -0.05 0.13 -0.20 0.03 -0.02 0.06 -0.02 -0.07 0.09 -0.01 -0.05 0.33 -0.06 -0.01 -0.03 0.03 0.02 -0.01 0.02 0.06 0.18 0.02 0.26 -0.28 0.05 -0.25 -0.25 0.01 -0.02 0.10 0.04 -0.11 -0.01 -0.00 -0.02 0.06 -0.02 0.03 -0.12 -0.00 -0.00 -0.03 -0.01 0.00 -0.03 0.01 -0.03 0.07 -0.00 -0.01 0.01 0.01 -0.03 0.10 -0.02 0.05 -0.06 0.03 -0.09 0.17 -0.02 0.05 -0.10 0.03 -0.09 0.14 -0.00 0.01 0.13 -0.01 0.01 -0.03 -0.01 -0.01 0.00 -0.01 0.01 -0.07 -0.03 -0.00 -0.01 0.02 0.01 0.00 -0.02 -0.00 0.03 0.02 0.01 0.04 0.00 0.00 0.06 0.03 -0.01 -0.09 0.05 -0.15 0.27 -0.04 0.11 -0.21 0.05 -0.14 0.22 -0.03 0.17 0.11 -0.01 0.01 -0.09 -0.00 -0.01 0.01 -0.04 -0.01 0.05 0.05 0.02 0.06 0.01 0.00 0.09 0.08 0.04 -0.12 -0.02 -0.02 -0.23 -0.09 -0.11 -0.16 -0.04 -0.05 0.01 0.10 -0.03 0.04 -0.07 -0.01 0.10 -0.03 0.05 0.33 0.10 0.14 0.02 -0.14 -0.12 0.10 0.01 0.01 -0.14 -0.08 -0.07 -0.01 0.05 0.03 0.15 0.01 -0.01 0.22 0.02 0.05 0.07 0.04 0.00 0.17 0.00 0.05 -0.14 0.01 0.07 -0.02 -0.03 -0.04 -0.15 0.04 0.05 -0.10 -0.03 0.07 -0.14 0.04 0.06 -0.04 -0.03 0.08 -0.08 -0.02 -0.04 -0.04 0.01 -0.02 0.08 0.04 0.03 0.14 0.02 -0.01 0.17 0.05 -0.03 0.00 -0.04 -0.02 0.03 0.03 -0.05 -0.12 -0.06 -0.05 -0.09 -0.02 -0.06 -0.17 -0.04 0.00 0.11 -0.06 0.07 -0.18 0.07 0.06 0.00 -0.05 0.09 -0.07 0.05 -0.01 -0.02 0.02 0.04 0.09 0.05 -0.00 0.16 0.06 -0.06 -0.18 -0.10 -0.05 -0.12 -0.03 -0.08 -0.27 0.07 -0.03 0.04 -0.01 -0.05 -0.02 0.04 -0.04 -0.02 0.02 -0.04 -0.13 -0.17 0.12 0.11 0.01 -0.12 -0.25 0.00 0.04 0.05 0.10 0.03 0.02 0.02 0.04 0.04 0.01 -0.04 -0.01 0.01 -0.03 -0.02 0.09 -0.03 0.48 -0.10 0.10 -0.32 -0.01 0.09 -0.04 0.01 0.01 0.04 0.00 -0.01 0.00 -0.00 0.06 0.01 0.01 -0.05 -0.03 0.03 0.00 0.02 -0.03 0.01 -0.01 0.02 0.04 0.02 -0.03 0.05 -0.01 0.01 -0.06 -0.06 -0.04 0.00 -0.08 0.03 0.03 0.18 -0.06 0.04 -0.14 -0.09 0.05 0.06 -0.01 -0.06 -0.13 -0.08 0.03 0.14 0.01 -0.08 -0.05 -0.03 -0.04 0.09 0.03 0.02 0.02 -0.04 0.01 -0.02 0.04 0.04 0.03 -0.05 0.07 -0.03 0.01 -0.12 -0.06 -0.04 0.14 -0.21 0.07 -0.04 0.18 -0.11 0.07 0.24 0.05 -0.14 -0.10 -0.02 -0.05 0.15 -0.05 -0.00 -0.01 0.11 0.05 -0.22 -0.11 -0.17 -0.07 -0.14 0.08 0.35 0.12 0.02 0.00 -0.04 -0.04 -0.04 -0.07 -0.03 -0.18 -0.15 -0.12 0.07 0.00 0.10 0.02 -0.00 0.06 -0.03 -0.03 0.06 0.06 0.07 -0.13 0.20 0.07 -0.06 -0.10 0.02 -0.07 -0.05 0.04 -0.10 0.05 0.00 0.03 -0.05 0.02 -0.04 -0.04 -0.01 0.02 -0.05 -0.02 -0.00 -0.04 0.03 0.02 -0.07 -0.01 -0.03 -0.03 0.03 -0.02 -0.06 -0.03 0.14 0.12 0.05 -0.01 -0.02 0.05 -0.11 0.08 0.05 -0.07 -0.03 0.09 0.05 0.01 0.01 0.02 -0.01 0.09 0.13 0.05 0.00 0.10 0.03 0.05 0.16 0.06 -0.06 0.01 -0.01 0.04 0.04 -0.08 -0.03 -0.06 -0.02 0.05 -0.02 -0.07 0.04 0.34 0.13 -0.00 -0.06 -0.11 0.04 -0.11 0.12 0.12 0.18 0.08 -0.03 0.12 0.03 0.05 0.23 0.10 -0.10 -0.03 0.09 -0.11 0.09 0.13 0.00 0.24 0.01 0.08 0.05 -0.16 0.15 -0.01 -0.02 -0.05 -0.06 -0.03 0.06 -0.04 0.20 -0.05 0.12 -0.09 -0.15 -0.21 -0.04 -0.02 0.08 -0.03 -0.05 0.03 -0.02 0.06 -0.15 0.08 0.08 -0.11 -0.09 0.01 -0.11 -0.05 0.03 -0.14 0.02 -0.02 0.04 -0.05 0.00 -0.07 -0.05 -0.03 0.11 0.01 -0.04 -0.02 0.01 0.02 0.06 -0.11 -0.04 -0.08 0.01 0.03 -0.00 -0.11 -0.01 0.02 -0.06 0.05 -0.04 -0.02 0.04 -0.14 0.02 0.05 -0.11 -0.04 0.10 0.03 0.01 -0.00 0.01 0.00 0.10 0.15 0.07 -0.00 0.13 0.06 0.05 0.20 0.10 -0.05 -0.03 0.01 0.05 0.11 -0.15 -0.06 -0.13 0.06 0.05 0.01 -0.16 -0.03 -0.08 -0.06 -0.02 -0.11 -0.08 0.03 -0.14 0.06 0.14 0.20 0.09 -0.04 0.16 0.08 0.05 0.29 0.15 0.08 -0.13 0.02 -0.05 -0.06 0.32 -0.11 0.18 0.09 -0.06 -0.03 0.15 0.06 0.04 0.08 -0.01 0.01 0.06 -0.08 0.07 -0.11 -0.06 0.04 -0.07 0.10 0.06 -0.11 0.01 -0.14 -0.04 0.01 -0.03 0.04 0.04 0.01 0.16 0.03 0.02 0.11 -0.01 0.09 -0.20 0.02 0.03 0.06 0.00 -0.06 -0.09 -0.01 0.06 -0.19 -0.05 -0.02 0.12 0.03 -0.05 -0.07 -0.03 0.00 -0.18 0.02 0.01 -0.11 -0.04 0.07 -0.23 -0.05 -0.02 0.10 0.02 0.02 0.06 0.01 0.04 0.02 0.03 0.02 0.09 0.04 0.01 0.02 -0.00 -0.01 0.01 0.03 -0.04 -0.07 -0.01 -0.05 -0.08 0.00 -0.07 -0.13 -0.01 0.03 -0.06 -0.04 0.00 -0.20 0.04 0.00 -0.08 -0.08 0.13 -0.30 -0.09 0.03 0.09 -0.01 0.10 -0.21 0.03 0.02 0.10 0.04 -0.04 -0.10 -0.03 -0.07 -0.12 -0.01 -0.10 -0.21 -0.16 0.14 0.02 -0.21 -0.04 -0.04 0.06 -0.12 0.09 0.12 -0.20 -0.03 0.12 -0.06 -0.02 -0.07 -0.05 0.02 -0.17 0.12 -0.07 0.28 -0.06 0.03 0.17 0.18 0.04 -0.02 0.10 0.17 -0.01 -0.27 -0.09 0.06 -0.03 0.03 0.02 -0.08 0.06 -0.03 0.03 -0.16 0.02 -0.07 0.01 -0.03 0.10 0.07 -0.03 0.07 -0.11 -0.04 -0.07 0.05 -0.08 0.11 -0.01 0.02 0.10 0.02 -0.09 0.09 -0.10 0.02 0.08 -0.07 -0.01 -0.20 -0.03 0.02 -0.05 0.01 0.02 -0.02 -0.04 0.02 -0.08 0.03 0.06 -0.01 -0.00 -0.03 -0.01 0.02 0.06 0.07 0.00 -0.04 0.06 0.03 0.01 0.11 0.02 0.07 -0.01 -0.02 0.05 0.10 0.06 -0.13 0.09 -0.15 0.05 0.08 -0.09 -0.08 -0.22 -0.05 -0.07 0.01 -0.16 0.03 -0.08 0.03 0.10 0.09 -0.00 -0.08 0.09 0.04 0.01 0.17 0.03 0.16 0.00 -0.05 -0.09 -0.01 0.10 -0.11 0.15 -0.04 0.02 -0.07 0.16 -0.03 -0.11 -0.14 -0.06 -0.10 -0.12 -0.12 0.05 -0.03 0.08 -0.02 -0.01 0.05 0.06 -0.00 0.03 -0.02 -0.13 -0.04 -0.14 -0.04 0.03 0.06 -0.16 -0.07 -0.03 -0.04 0.05 -0.03 0.30 0.03 -0.04 0.04 0.02 0.04 -0.10 0.04 0.01 0.15 -0.04 0.02 -0.01 0.08 0.02 0.01 -0.02 0.07 -0.10 0.08 -0.00 0.14 -0.02 0.06 0.02 -0.02 -0.04 0.03 -0.03 -0.06 -0.08 0.03 0.01 0.04 -0.03 -0.05 -0.04 -0.03 -0.04 -0.04 -0.04 -0.03 -0.04 -0.02 0.06 0.08 -0.03 0.06 0.09 -0.02 0.12 0.16 -0.01 -0.01 -0.02 -0.06 0.09 -0.18 0.13 -0.03 0.23 -0.05 0.08 0.02 -0.02 0.05 0.03 0.05 -0.06 0.37 0.05 -0.04 -0.02 -0.01 0.09 0.11 -0.03 0.09 0.13 -0.01 0.20 0.27 -0.07 0.02 0.01 -0.16 0.02 0.00 -0.10 0.08 -0.04 -0.01 -0.07 0.04 0.01 0.17 0.13 0.23 0.15 0.05 -0.18 0.06 -0.01 0.04 -0.01 -0.01 -0.04 0.06 0.00 -0.04 0.05 -0.05 -0.10 -0.13 -0.06 -0.04 -0.09 -0.00 0.14 0.06 -0.16 0.04 -0.13 0.17 0.02 0.01 -0.02 -0.03 0.03 -0.03 0.02 -0.11 0.13 -0.09 0.02 -0.03 -0.03 -0.02 0.03 -0.00 -0.00 -0.00 -0.01 -0.09 0.11 0.02 -0.08 0.08 -0.07 -0.05 -0.02 0.11 0.10 0.01 0.01 -0.08 0.04 0.09 0.07 -0.06 0.06 0.07 0.02 0.16 0.05 -0.01 0.06 -0.08 -0.06 0.17 -0.09 -0.10 0.11 -0.16 -0.15 -0.07 -0.01 -0.02 0.01 0.04 -0.04 -0.03 -0.13 0.15 0.02 -0.10 0.10 -0.08 -0.02 -0.02 0.04 -0.12 0.13 -0.03 0.04 -0.02 0.02 -0.11 -0.06 0.21 -0.13 -0.13 0.11 -0.28 -0.23 -0.08 -0.04 0.01 0.10 0.12 -0.02 0.09 0.17 -0.06 0.20 0.02 0.24 -0.11 0.09 0.14 -0.15 0.05 0.14 0.10 -0.05 0.03 0.24 -0.09 0.03 0.05 -0.01 0.07 0.05 0.07 -0.08 0.07 -0.10 -0.11 -0.11 -0.04 -0.08 -0.08 0.03 -0.19 -0.01 -0.07 -0.03 -0.05 -0.05 0.16 0.04 0.00 -0.07 -0.00 -0.08 -0.07 0.09 0.12 -0.06 -0.01 -0.05 -0.05 0.04 -0.00 -0.09 -0.00 -0.09 -0.05 0.04 -0.04 -0.09 0.13 0.09 -0.00 -0.09 0.02 0.07 -0.06 -0.05 0.00 -0.08 0.00 0.01 -0.10 0.02 0.06 -0.12 0.02 0.05 -0.11 -0.02 -0.02 -0.14 -0.02 -0.03 -0.13 -0.05 -0.08 0.11 -0.06 -0.00 0.05 0.02 -0.11 -0.01 -0.11 -0.03 0.06 -0.06 -0.10 0.14 0.25 -0.01 0.03 -0.06 -0.01 -0.05 -0.07 0.23 -0.09 -0.02 -0.04 -0.14 -0.03 -0.05 -0.14 -0.09 -0.16 -0.04 -0.04 0.01 0.02 0.07 -0.02 0.01 0.14 -0.07 0.08 0.01 0.13 -0.08 -0.03 -0.12 0.10 0.04 -0.12 -0.01 -0.01 0.02 0.13 -0.05 0.01 -0.04 0.01 0.05 -0.01 0.03 -0.09 -0.02 -0.08 -0.10 -0.04 -0.07 0.28 0.03 -0.05 0.42 -0.02 0.00 -0.08 -0.07 0.13 -0.33 -0.01 -0.02 -0.02 -0.01 -0.06 0.02 0.02 0.08 -0.07 -0.01 -0.04 -0.00 0.00 -0.06 0.03 -0.01 -0.06 0.01 0.00 -0.08 0.06 0.03 0.06 -0.03 -0.03 0.03 -0.07 -0.04 0.01 -0.00 -0.01 0.04 0.01 -0.05 0.00 -0.06 0.03 0.02 -0.05 -0.04 -0.00 0.03 0.05 0.01 0.04 0.01 0.01 0.09 0.01 -0.03 -0.01 0.00 -0.06 0.04 -0.01 -0.06 0.01 0.01 -0.10 0.09 0.05 0.16 -0.03 -0.01 0.04 -0.16 -0.12 0.17 -0.44 -0.08 -0.02 0.05 0.09 0.02 0.07 0.02 0.02 0.16 0.10 -0.09 0.10 -0.02 0.04 -0.03 -0.01 0.09 -0.06 0.01 0.01 0.04 0.09 -0.05 0.00 -0.03 -0.07 0.01 -0.10 0.02 0.01 0.03 -0.02 -0.01 -0.11 0.02 0.02 -0.03 0.02 -0.06 -0.08 -0.05 -0.09 0.03 0.06 -0.05 -0.01 0.03 -0.10 -0.02 0.09 -0.13 0.03 -0.00 0.05 -0.02 -0.02 0.03 -0.01 0.06 -0.03 -0.02 0.05 -0.06 -0.00 0.05 -0.06 0.01 -0.14 0.24 -0.02 0.13 -0.15 0.01 -0.12 0.24 -0.03 0.04 -0.05 0.03 -0.02 0.05 0.01 0.05 -0.05 0.01 -0.00 0.01 0.05 -0.02 0.02 0.00 -0.03 0.03 0.05 0.01 -0.01 -0.00 -0.00 -0.00 0.02 0.01 -0.01 -0.06 -0.01 -0.02 0.01 -0.23 0.38 -0.03 0.21 -0.27 0.02 -0.22 0.42 -0.02 0.10 -0.06 -0.03 0.09 -0.15 0.05 -0.03 0.11 0.07 0.01 -0.03 -0.03 -0.01 -0.02 0.02 0.03 -0.03 -0.21 -0.01 0.06 0.04 -0.03 0.03 -0.01 0.01 -0.02 -0.04 -0.00 0.02 -0.01 -0.11 -0.22 0.11 -0.13 -0.27 0.07 -0.02 -0.00 0.05 -0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.05 -0.03 0.03 0.01 -0.03 -0.14 0.06 -0.06 0.04 0.21 0.05 0.01 0.01 0.07 0.04 0.08 0.43 -0.02 -0.04 -0.04 -0.02 -0.03 -0.07 0.00 -0.02 -0.01 -0.04 -0.02 -0.07 -0.02 -0.04 -0.03 -0.03 -0.02 -0.12 -0.03 -0.05 -0.04 0.00 0.01 -0.01 0.06 0.12 0.09 -0.04 0.05 0.13 0.05 0.17 0.18 0.03 0.02 -0.01 0.10 0.01 -0.03 0.04 -0.01 0.01 0.11 -0.02 -0.00 0.09 -0.00 0.06 0.03 -0.00 -0.01 -0.02 -0.05 -0.01 -0.03 -0.02 -0.13 -0.02 -0.07 -0.01 0.00 0.04 -0.01 0.08 0.01 0.17 0.00 0.12 0.40 -0.00 -0.08 -0.04 0.13 -0.09 -0.08 0.09 -0.03 0.08 -0.00 0.03 -0.10 0.05 -0.04 0.07 0.12 0.03 0.02 -0.17 0.04 0.12 0.16 -0.05 0.02 0.04 -0.05 0.02 0.14 -0.06 -0.01 0.19 -0.06 -0.01 -0.16 0.00 0.08 -0.11 -0.11 0.02 0.01 0.03 -0.21 0.03 0.06 -0.00 0.00 0.00 -0.10 -0.10 0.09 -0.02 -0.02 -0.01 -0.07 -0.11 -0.08 0.12 -0.11 0.08 0.06 -0.00 -0.02 -0.01 -0.06 -0.07 0.16 -0.16 0.02 0.00 -0.06 -0.03 0.21 -0.17 0.13 -0.07 -0.04 0.09 -0.09 0.05 -0.02 0.04 -0.03 0.04 -0.03 0.01 -0.01 -0.03 0.09 -0.01 0.02 0.05 -0.03 0.03 0.09 0.01 -0.01 0.04 -0.01 -0.01 0.07 0.01 -0.03 0.03 -0.01 -0.06 -0.20 0.04 -0.08 -0.03 -0.04 0.26 -0.23 0.25 -0.23 -0.06 0.26 -0.11 -0.15 0.07 -0.04 -0.01 -0.02 -0.03 0.10 0.01 -0.03 0.01 -0.01 -0.02 0.07 0.01 -0.05 -0.07 0.03 0.15 -0.08 -0.11 0.08 -0.14 0.02 -0.07 -0.26 -0.03 0.03 -0.04 0.09 0.06 0.04 0.11 0.05 0.28 -0.07 -0.02 0.14 -0.03 0.00 0.04 -0.01 0.03 0.02 -0.08 -0.11 0.12 0.09 -0.05 0.09 -0.02 -0.01 0.00 -0.12 0.04 0.00 -0.04 0.18 0.01 -0.09 -0.06 -0.01 0.09 -0.11 -0.02 0.08 -0.01 -0.04 -0.09 -0.02 -0.01 0.15 -0.18 -0.04 0.04 0.02 -0.02 0.20 -0.23 -0.02 -0.00 0.11 -0.03 -0.03 -0.01 -0.02 -0.05 -0.13 0.04 -0.05 0.04 -0.01 -0.10 -0.06 -0.02 0.00 -0.04 -0.00 0.00 -0.05 -0.02 0.01 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 0.13 0.01 -0.03 -0.05 -0.02 0.09 -0.01 0.25 -0.30 -0.00 -0.11 0.29 -0.02 0.04 -0.02 -0.05 -0.06 0.18 0.03 -0.09 -0.12 -0.02 0.04 0.06 0.02 0.05 0.06 -0.00 0.02 0.04 0.21 -0.12 -0.06 -0.09 0.08 -0.02 0.25 -0.07 0.18 -0.03 0.06 0.05 -0.18 0.13 -0.04 0.11 0.13 -0.09 -0.03 -0.00 -0.01 0.05 -0.02 -0.02 -0.16 0.02 0.04 -0.07 0.11 0.24 -0.06 0.01 -0.12 -0.02 -0.11 -0.07 0.08 -0.12 0.14 -0.02 -0.12 0.06 0.02 -0.15 0.25 -0.06 -0.01 0.04 -0.04 0.03 -0.10 -0.01 0.05 0.08 -0.07 0.04 -0.07 -0.01 0.02 -0.04 -0.08 0.11 -0.17 -0.02 0.05 -0.10 -0.04 0.08 -0.05 -0.02 0.03 -0.14 0.01 -0.14 0.07 0.02 -0.08 0.05 -0.06 0.04 -0.08 0.02 0.05 -0.09 -0.05 -0.00 0.01 0.05 0.01 -0.00 0.00 -0.01 0.03 -0.05 0.01 -0.04 0.01 0.01 -0.01 -0.10 0.13 -0.22 -0.01 0.04 -0.09 -0.09 0.15 -0.06 -0.05 -0.17 0.17 -0.00 -0.12 0.14 -0.09 -0.00 0.06 0.11 0.02 0.04 0.01 -0.02 0.10 -0.14 0.03 0.04 0.43 -0.06 0.07 0.01 0.01 -0.06 0.26 0.02 -0.04 -0.01 0.10 0.04 0.11 0.13 0.02 -0.23 0.05 0.02 -0.07 -0.00 -0.00 -0.02 -0.01 -0.02 -0.03 -0.21 -0.09 -0.09 -0.10 0.02 0.17 0.08 -0.05 -0.02 -0.13 0.05 -0.07 0.08 0.12 0.04 -0.14 0.09 -0.05 -0.08 0.04 -0.10 0.12 -0.01 0.08 -0.01 -0.02 -0.02 0.00 -0.02 -0.14 -0.02 0.03 -0.04 0.10 -0.05 -0.15 0.09 -0.02 0.05 0.03 -0.01 -0.01 -0.07 -0.17 0.04 0.01 0.05 -0.01 -0.12 -0.03 0.00 0.00 -0.08 0.03 -0.01 -0.08 0.01 0.02 0.00 0.04 0.00 -0.00 0.04 0.01 0.02 -0.09 -0.03 0.02 -0.19 -0.07 0.03 0.01 0.14 -0.07 -0.19 0.12 -0.04 0.05 -0.02 -0.00 -0.12 0.02 0.19 0.08 -0.15 0.01 -0.01 0.06 0.09 0.06 0.05 0.07 0.04 0.05 0.09 0.10 -0.10 -0.02 0.03 0.08 -0.06 -0.12 -0.05 0.03 0.25 0.02 -0.02 0.17 -0.08 -0.01 0.06 -0.06 -0.03 0.10 -0.02 0.01 -0.00 0.01 0.02 0.16 -0.01 -0.02 -0.08 0.05 0.05 0.07 0.01 0.10 -0.19 -0.08 0.05 0.00 0.03 -0.09 -0.14 -0.07 0.20 -0.14 0.03 -0.14 -0.11 0.03 -0.05 -0.16 0.08 0.03 -0.04 0.06 0.05 -0.12 0.07 -0.12 -0.17 0.06 -0.06 -0.14 0.16 -0.12 -0.17 0.08 0.02 0.05 0.01 0.08 0.02 0.03 0.10 -0.14 -0.06 0.03 -0.03 0.03 -0.04 0.07 0.01 0.04 0.05 -0.02 0.05 0.07 0.01 -0.01 0.05 -0.03 -0.00 0.07 -0.01 -0.03 0.08 -0.00 0.03 -0.21 0.02 -0.05 -0.11 0.20 -0.15 -0.19 0.04 0.09 0.00 -0.10 0.08 -0.20 -0.08 0.12 -0.18 0.05 -0.12 0.06 -0.02 -0.05 0.01 -0.05 -0.05 0.06 -0.04 -0.07 -0.05 0.02 0.07 0.11 -0.08 0.09 0.34 -0.03 0.08 -0.10 -0.00 0.03 0.08 -0.09 0.01 -0.09 -0.08 0.06 -0.16 0.04 0.00 -0.05 -0.00 -0.01 -0.14 0.01 0.02 0.08 -0.06 0.05 -0.08 -0.03 -0.06 -0.08 -0.03 0.07 -0.03 0.10 -0.07 0.09 -0.10 0.29 -0.04 0.15 -0.26 0.06 0.04 -0.10 0.07 -0.02 -0.02 0.09 -0.06 0.01 0.05 0.09 -0.18 0.05 0.07 -0.15 0.05 0.09 -0.22 0.06 0.00 -0.06 -0.00 0.02 -0.07 0.01 0.01 0.10 -0.01 0.01 0.04 -0.01 0.09 -0.06 0.01 -0.02 0.07 -0.02 -0.02 0.06 0.01 0.01 0.02 -0.03 -0.02 -0.01 -0.02 -0.01 -0.02 -0.10 -0.00 -0.01 0.06 0.07 -0.15 0.05 0.11 -0.25 0.07 -0.06 0.03 0.03 0.10 -0.06 0.11 -0.05 0.19 -0.07 0.15 -0.23 0.03 0.01 -0.02 -0.06 -0.04 -0.06 -0.02 -0.02 -0.07 0.00 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.10 0.13 -0.02 -0.11 -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 0.01 -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 0.01 -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 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.05 -0.07 0.01 0.05 0.08 -0.02 -0.20 -0.28 0.03 0.20 0.28 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 -0.04 -0.34 -0.48 0.04 0.34 0.48 0.00 -0.00 -0.00 -0.10 -0.12 -0.05 -0.29 0.04 -0.16 0.41 0.17 -0.05 -0.09 -0.09 0.12 0.11 0.03 0.07 0.09 0.06 0.02 0.01 0.02 0.06 -0.20 0.04 0.07 0.23 -0.01 -0.04 -0.02 0.05 -0.06 0.04 0.02 0.18 0.10 0.14 0.00 -0.14 -0.01 0.01 -0.06 0.11 0.08 0.00 -0.02 0.04 -0.02 -0.09 -0.04 -0.07 0.02 0.02 0.06 0.01 -0.15 -0.03 -0.10 -0.04 -0.08 -0.08 -0.01 -0.02 -0.02 -0.01 -0.10 -0.02 0.03 0.10 -0.06 -0.00 -0.03 -0.10 -0.12 -0.01 0.10 0.04 -0.06 -0.04 -0.03 0.02 -0.03 -0.07 0.02 -0.05 -0.05 0.03 0.01 -0.02 0.03 -0.00 0.01 0.05 0.02 0.02 0.03 0.01 0.10 -0.15 -0.13 -0.02 0.03 0.02 -0.01 -0.12 -0.01 0.05 0.31 0.01 0.05 -0.03 0.11 0.12 0.05 -0.04 -0.00 0.02 0.05 0.05 0.02 0.06 0.08 0.06 0.08 0.09 0.11 0.16 0.07 0.07 -0.09 0.00 0.19 0.15 -0.14 -0.14 -0.09 0.04 -0.10 -0.01 -0.09 -0.01 -0.02 -0.08 -0.06 0.02 0.05 -0.10 0.00 0.04 0.14 -0.03 -0.03 0.02 -0.10 -0.15 0.01 -0.02 0.10 -0.19 -0.21 -0.02 0.20 -0.10 -0.02 -0.09 -0.09 -0.17 -0.08 -0.11 0.04 -0.01 0.08 0.08 -0.07 0.08 0.00 0.08 -0.06 -0.15 0.01 0.11 0.10 -0.06 0.10 0.09 -0.04 0.09 0.06 -0.05 0.11 0.03 0.07 -0.07 -0.04 0.02 0.13 0.14 -0.08 -0.16 -0.07 0.04 -0.04 0.05 -0.01 0.07 0.07 0.00 0.08 0.06 -0.02 -0.01 0.01 0.00 -0.00 -0.01 -0.02 -0.04 -0.03 0.00 -0.02 0.06 -0.05 0.11 0.07 -0.05 0.09 0.05 -0.04 0.13 -0.01 0.23 -0.01 0.01 -0.20 -0.14 -0.20 -0.13 -0.08 0.08 -0.03 -0.07 -0.07 0.01 -0.07 -0.10 -0.03 -0.11 -0.12 -0.08 -0.10 -0.04 -0.07 0.03 -0.04 0.02 -0.00 0.02 0.06 0.01 0.02 -0.27 0.00 -0.13 -0.19 -0.11 -0.01 0.03 -0.01 0.00 -0.02 0.01 0.01 0.02 0.01 0.00 -0.05 -0.00 0.02 0.01 0.01 0.01 0.35 0.13 -0.01 0.37 -0.11 -0.05 0.01 0.08 0.14 0.05 -0.04 -0.16 -0.05 -0.07 -0.02 -0.03 0.04 0.04 -0.02 0.02 0.00 -0.04 -0.06 -0.04 -0.07 -0.06 -0.01 -0.02 0.03 -0.02 -0.08 0.01 0.02 0.00 0.01 0.01 0.10 0.19 0.23 0.11 0.05 -0.01 0.16 -0.02 0.01 -0.01 0.09 0.15 -0.01 0.13 0.12 -0.02 -0.02 0.03 -0.03 0.04 -0.01 -0.07 -0.05 -0.07 0.01 0.01 0.01 -0.12 -0.09 -0.02 0.01 0.06 -0.02 -0.11 0.02 0.04 0.00 0.01 0.01 -0.03 0.07 0.10 0.05 -0.06 -0.09 0.00 -0.11 -0.13 0.01 -0.08 -0.14 -0.09 -0.18 -0.25 0.01 0.08 0.05 -0.24 -0.18 0.06 0.08 -0.12 -0.04 0.46 -0.16 0.23 0.01 -0.00 0.00 0.02 0.01 -0.01 0.29 -0.03 -0.12 -0.28 0.24 -0.09 -0.32 0.26 0.17 0.03 -0.15 -0.11 -0.01 0.07 -0.06 -0.06 -0.03 -0.00 0.01 -0.02 -0.00 -0.01 0.00 -0.06 -0.01 -0.02 0.02 0.02 -0.00 -0.05 0.01 0.01 0.01 -0.01 -0.13 -0.06 0.06 0.02 -0.00 -0.03 -0.01 -0.01 0.05 -0.01 0.02 -0.02 -0.01 0.03 0.02 -0.05 -0.06 -0.01 -0.00 0.00 -0.01 -0.02 -0.02 -0.01 -0.02 0.01 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.05 0.16 -0.03 -0.04 -0.02 -0.01 0.06 -0.01 0.03 -0.03 -0.02 0.05 -0.02 0.03 -0.08 -0.02 -0.00 -0.06 -0.01 -0.02 0.02 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 0.00 -0.03 -0.01 0.04 -0.03 0.03 -0.02 0.02 -0.18 0.14 0.00 -0.24 -0.19 0.27 0.03 -0.01 0.01 -0.03 0.00 0.01 0.04 0.01 -0.00 -0.08 -0.04 -0.01 0.00 -0.00 0.01 -0.10 -0.11 -0.01 0.05 0.19 0.06 0.04 -0.06 0.02 0.12 0.13 0.01 -0.07 -0.05 0.10 -0.01 0.05 -0.03 -0.02 0.00 -0.03 -0.04 0.00 0.05 -0.06 -0.03 0.05 -0.05 0.06 -0.02 -0.06 0.04 -0.06 0.00 -0.00 -0.01 0.14 -0.12 -0.22 0.06 -0.06 -0.00 0.14 0.15 -0.05 0.06 -0.11 -0.15 0.10 -0.12 -0.15 0.09 -0.05 -0.01 0.11 0.01 -0.07 0.09 0.06 0.09 0.01 0.00 0.01 -0.05 -0.02 0.05 -0.07 0.07 -0.06 -0.10 0.09 -0.10 0.02 0.00 -0.01 0.01 -0.09 0.03 0.01 0.22 -0.11 0.12 0.06 0.11 0.17 0.09 0.07 0.12 0.20 0.33 0.02 0.05 0.02 -0.05 0.02 -0.10 -0.10 0.11 -0.08 0.00 -0.02 0.01 0.06 -0.07 0.03 0.04 0.06 -0.07 0.03 -0.01 0.00 -0.03 0.01 -0.00 0.00 0.02 0.01 -0.05 -0.04 0.03 -0.00 -0.01 -0.00 0.04 -0.04 -0.00 -0.05 0.03 -0.00 0.09 -0.09 0.19 0.03 0.03 -0.07 0.01 -0.19 0.31 0.05 0.05 -0.19 -0.00 0.01 -0.04 0.04 -0.07 0.15 0.05 -0.14 0.17 0.02 0.05 -0.16 0.01 0.07 -0.27 0.00 -0.02 -0.01 -0.03 0.02 0.05 0.06 -0.05 0.04 -0.01 0.02 -0.01 -0.03 0.01 0.06 -0.04 0.04 0.04 -0.05 0.01 0.01 -0.05 0.01 0.02 -0.06 -0.02 -0.02 0.00 0.01 0.00 0.11 -0.13 0.22 -0.03 0.07 -0.25 -0.01 0.18 -0.45 0.01 -0.01 -0.01 0.09 -0.10 0.21 0.03 0.03 -0.03 -0.04 -0.01 -0.02 -0.05 -0.02 -0.01 -0.07 -0.06 -0.09 -0.01 0.10 0.05 -0.26 0.01 -0.00 0.01 -0.12 0.03 0.08 0.23 -0.01 0.04 -0.02 0.04 -0.03 0.01 0.03 -0.14 0.06 -0.04 0.14 -0.07 0.05 -0.03 -0.14 -0.07 0.08 -0.10 -0.09 0.04 0.13 0.05 -0.24 0.08 0.05 0.30 -0.17 -0.07 -0.03 0.10 0.05 -0.10 -0.03 0.02 0.09 -0.13 -0.02 0.00 0.06 -0.05 0.03 -0.01 0.02 0.17 -0.06 -0.02 -0.02 -0.14 0.04 0.16 -0.02 -0.03 -0.06 0.03 -0.08 0.05 0.15 0.07 -0.01 -0.01 -0.07 -0.11 0.12 0.06 0.00 -0.03 -0.04 -0.04 -0.06 -0.07 0.00 -0.04 -0.08 -0.04 -0.04 -0.02 0.01 -0.03 -0.03 -0.01 0.01 0.08 0.00 -0.01 -0.01 -0.08 -0.23 0.10 0.23 0.00 0.02 -0.12 0.07 -0.10 0.06 0.16 0.07 -0.01 0.11 0.05 -0.04 -0.06 -0.04 -0.05 -0.01 0.05 0.05 -0.00 0.03 0.01 0.09 0.23 -0.04 -0.10 -0.05 0.17 0.03 -0.03 -0.04 0.11 -0.01 -0.09 -0.18 -0.01 0.14 -0.14 0.15 -0.04 0.12 -0.03 0.08 -0.05 -0.02 -0.07 0.08 -0.06 -0.04 0.09 0.07 0.03 0.12 0.09 -0.01 -0.10 -0.01 -0.13 0.08 0.03 0.40 -0.07 -0.07 0.01 0.06 0.02 -0.03 0.04 0.04 0.04 0.04 0.03 0.00 0.04 0.02 0.01 0.01 0.02 -0.03 -0.02 0.01 0.06 0.06 0.02 -0.02 0.04 0.02 0.05 0.07 0.03 -0.02 -0.14 -0.02 -0.01 -0.01 -0.09 -0.05 0.10 0.04 0.08 0.08 -0.03 -0.12 -0.16 -0.08 -0.06 -0.03 -0.16 -0.14 -0.09 -0.02 -0.05 -0.04 -0.05 -0.13 0.03 0.16 -0.00 0.01 -0.00 0.05 0.06 0.00 -0.00 0.06 0.01 0.06 0.06 0.03 -0.04 -0.17 -0.02 0.01 0.07 0.02 -0.02 0.05 -0.03 -0.12 -0.01 0.08 0.06 -0.01 0.05 -0.10 0.16 0.43 -0.05 -0.07 -0.04 0.07 0.03 -0.05 -0.06 0.09 -0.02 -0.09 -0.13 -0.02 -0.11 0.18 -0.15 0.01 -0.17 0.10 -0.00 -0.02 -0.12 0.03 0.10 -0.07 -0.15 0.02 0.08 0.16 0.12 0.06 0.03 -0.04 0.07 -0.17 0.09 0.05 -0.09 -0.16 -0.01 -0.08 0.07 0.08 -0.16 -0.10 -0.01 0.18 -0.01 0.06 -0.03 0.08 -0.05 0.07 0.00 0.03 0.08 -0.08 0.01 0.13 -0.00 0.11 0.07 0.00 -0.02 0.07 0.14 -0.04 0.03 -0.12 0.05 -0.01 -0.00 0.03 -0.15 0.08 0.06 -0.12 -0.14 -0.01 0.10 0.13 -0.02 0.10 -0.04 0.09 0.14 0.06 -0.01 0.11 -0.01 0.03 0.19 -0.01 -0.08 -0.01 0.01 -0.01 0.07 -0.09 0.16 0.16 0.05 0.02 0.10 0.14 -0.10 0.04 -0.18 0.05 -0.06 0.09 0.09 -0.07 -0.15 -0.04 0.08 -0.00 -0.02 0.02 0.00 -0.01 0.18 -0.07 -0.19 0.12 0.18 0.09 0.08 0.06 -0.03 0.00 0.03 0.05 -0.03 -0.04 -0.01 -0.01 0.07 -0.05 -0.01 -0.07 0.06 0.11 -0.04 0.15 -0.13 -0.04 0.00 0.14 0.12 -0.01 -0.12 -0.00 0.06 -0.07 -0.10 -0.13 -0.01 0.22 0.05 0.07 -0.13 -0.03 -0.02 0.07 0.06 -0.12 -0.04 0.01 -0.10 -0.02 -0.02 0.01 -0.24 -0.10 -0.06 0.04 0.02 -0.02 0.04 0.01 -0.03 -0.06 -0.10 0.00 -0.18 -0.11 -0.02 -0.28 -0.12 -0.08 -0.00 -0.07 -0.02 0.00 -0.01 -0.12 0.16 0.07 -0.07 -0.05 -0.01 0.02 0.03 -0.04 0.04 -0.04 0.00 0.03 0.01 -0.02 0.05 -0.02 0.00 0.08 0.00 0.01 -0.00 -0.01 -0.01 0.11 0.05 -0.10 -0.13 -0.27 -0.15 0.06 -0.33 -0.10 -0.14 0.03 -0.09 0.15 0.15 0.08 -0.04 -0.08 -0.03 -0.01 -0.01 0.01 0.03 -0.00 0.01 0.08 0.02 0.04 -0.07 -0.11 -0.05 -0.05 -0.04 0.14 -0.04 -0.13 -0.04 0.00 0.10 0.00 -0.01 0.02 -0.02 0.01 -0.01 0.00 0.07 0.01 0.29 -0.22 -0.15 0.04 0.19 0.14 -0.06 0.08 0.06 -0.01 -0.08 -0.09 -0.29 -0.11 -0.04 0.01 -0.01 -0.04 -0.01 0.02 0.01 0.02 -0.00 -0.01 -0.01 0.10 0.03 -0.01 0.03 0.16 -0.01 0.02 0.00 -0.03 0.05 -0.00 -0.06 0.11 -0.03 0.15 0.06 0.06 0.09 0.07 0.20 -0.02 -0.03 0.12 -0.15 -0.01 -0.01 0.00 0.00 -0.00 0.01 -0.02 -0.04 -0.01 0.01 0.02 0.01 0.00 -0.00 0.02 0.01 0.01 0.01 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.01 -0.01 -0.04 0.06 -0.17 0.30 0.16 0.03 0.25 0.04 0.24 -0.05 -0.11 0.27 -0.19 -0.03 -0.01 0.01 0.02 -0.03 0.00 0.01 0.01 -0.00 -0.02 0.00 0.00 0.01 -0.03 -0.06 -0.02 -0.02 -0.03 -0.03 -0.04 0.03 -0.03 -0.01 -0.05 0.02 0.03 0.01 -0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.03 -0.02 -0.03 0.02 0.01 -0.00 -0.02 0.01 -0.01 0.01 0.00 0.02 -0.03 -0.03 0.02 0.01 0.01 -0.03 -0.01 0.01 0.01 -0.02 -0.02 -0.01 0.01 0.03 -0.04 0.14 0.02 -0.03 0.06 0.02 -0.02 -0.03 0.02 -0.12 0.23 0.02 0.15 -0.17 -0.03 0.10 -0.14 0.06 -0.05 0.13 0.02 0.03 -0.03 -0.01 -0.00 0.00 -0.02 0.03 -0.00 -0.01 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.36 -0.49 -0.07 0.31 -0.51 0.08 -0.07 0.15 0.02 0.07 -0.03 0.03 0.02 0.00 0.01 -0.02 0.01 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.01 0.00 -0.04 0.06 0.03 0.02 0.16 -0.15 0.00 0.06 0.17 -0.06 -0.00 -0.05 -0.05 -0.01 0.00 0.03 0.03 -0.03 0.06 -0.07 0.03 -0.03 0.03 -0.06 0.03 0.09 0.04 0.01 -0.08 0.00 -0.05 -0.12 -0.03 -0.12 -0.11 -0.01 -0.04 -0.01 -0.00 0.05 0.03 -0.07 0.08 0.00 -0.01 0.04 -0.18 -0.09 0.06 0.12 0.11 -0.03 0.05 0.11 0.18 -0.11 -0.00 -0.11 -0.11 -0.16 0.17 0.11 -0.00 -0.10 0.02 0.11 -0.06 -0.03 0.06 0.02 -0.04 0.00 0.07 -0.03 -0.05 0.03 -0.05 0.01 0.03 -0.01 0.04 -0.03 0.01 0.03 0.03 0.02 0.02 -0.04 0.03 0.02 -0.03 0.00 -0.05 -0.01 -0.03 -0.01 -0.26 -0.14 -0.30 0.27 0.26 -0.10 -0.29 0.08 0.18 -0.15 -0.08 0.04 -0.04 -0.02 -0.09 0.11 -0.02 0.06 0.08 0.04 -0.01 -0.06 0.03 0.01 -0.04 -0.02 -0.14 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.15 0.03 0.02 0.15 0.04 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 0.00 0.00 0.01 -0.01 0.01 -0.05 0.00 -0.01 0.03 -0.01 0.02 -0.07 -0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 0.00 -0.00 0.03 -0.02 0.20 -0.01 0.01 -0.02 0.02 -0.04 0.15 0.09 -0.11 -0.04 -0.08 -0.14 -0.01 0.10 -0.05 -0.16 -0.13 -0.07 -0.12 0.00 0.23 0.09 0.00 0.00 0.00 0.01 -0.00 0.02 -0.01 -0.01 0.01 0.01 0.01 -0.03 0.00 0.00 -0.00 -0.00 0.02 -0.06 0.03 -0.05 0.17 0.23 0.02 -0.22 -0.30 -0.02 -0.14 0.01 0.56 0.34 0.01 0.02 0.01 -0.03 0.04 0.01 -0.00 -0.04 0.02 -0.04 0.07 -0.03 0.15 0.12 -0.07 -0.14 0.05 0.00 -0.00 -0.07 0.01 -0.01 0.04 -0.07 0.02 0.06 0.06 0.09 -0.00 -0.05 -0.03 -0.09 -0.01 0.18 -0.04 -0.03 -0.05 0.07 0.00 -0.10 -0.05 0.00 -0.09 -0.04 -0.02 0.09 -0.03 -0.01 -0.08 0.01 -0.00 0.04 0.02 0.02 0.06 -0.07 0.03 -0.01 0.00 0.01 0.02 -0.02 -0.04 -0.02 0.03 0.02 0.02 0.02 0.04 -0.03 0.16 0.09 -0.04 -0.11 -0.03 -0.03 0.05 0.07 -0.01 0.08 -0.11 -0.04 0.03 -0.08 -0.01 -0.17 -0.04 0.02 -0.20 -0.02 0.06 -0.05 0.25 -0.00 -0.04 0.00 -0.08 -0.03 -0.03 0.08 0.05 -0.08 0.01 0.01 0.01 0.03 0.03 0.04 -0.14 -0.06 -0.03 -0.17 0.01 -0.00 -0.19 -0.30 0.01 0.16 -0.28 -0.04 0.08 0.13 0.48 -0.02 -0.01 0.00 0.06 -0.04 -0.14 -0.04 0.15 0.06 0.07 -0.21 0.07 0.10 0.14 -0.11 -0.12 0.09 -0.05 0.03 0.25 0.07 -0.03 -0.20 0.19 -0.11 -0.10 -0.18 -0.05 -0.03 0.12 0.10 0.21 -0.07 -0.07 -0.02 0.01 -0.03 -0.04 -0.03 0.08 0.01 -0.02 0.03 0.01 -0.04 -0.03 -0.03 -0.03 0.08 0.02 0.07 -0.05 -0.05 0.05 0.02 0.05 -0.09 0.00 -0.05 -0.05 0.05 0.04 0.05 0.01 0.02 0.01 -0.07 -0.08 -0.09 -0.02 0.05 0.03 0.04 0.03 -0.02 -0.01 -0.06 0.05 0.08 0.09 -0.07 -0.12 0.04 -0.02 0.10 -0.15 0.05 -0.06 -0.18 0.09 0.04 -0.12 0.14 0.02 0.14 -0.06 -0.00 -0.06 -0.04 0.06 0.02 0.09 -0.08 0.07 0.00 -0.19 -0.11 -0.13 0.06 0.02 -0.08 0.10 -0.06 0.13 -0.04 -0.25 0.09 0.05 -0.24 0.09 0.03 0.03 0.12 0.01 0.04 0.02 0.01 0.03 -0.06 -0.05 0.05 0.06 0.00 -0.11 0.02 -0.02 -0.11 0.09 0.09 -0.12 0.08 0.01 0.15 0.08 -0.06 -0.14 0.07 -0.09 -0.01 -0.09 0.13 0.03 0.04 0.07 0.08 -0.08 0.19 -0.04 -0.04 -0.00 0.08 0.04 -0.16 -0.04 -0.02 -0.10 -0.06 0.05 0.12 -0.05 -0.05 -0.12 0.01 0.01 0.04 -0.02 0.07 0.10 -0.09 -0.01 -0.02 -0.01 -0.01 0.05 -0.04 -0.04 -0.05 0.03 0.04 -0.00 -0.06 -0.04 -0.02 0.07 0.03 -0.07 -0.13 -0.01 -0.03 0.10 -0.04 -0.16 -0.04 0.02 0.16 -0.03 -0.01 -0.19 0.12 -0.13 0.12 0.13 -0.16 -0.01 0.14 -0.02 0.02 0.07 -0.06 -0.14 -0.09 -0.04 0.15 0.04 -0.06 -0.01 0.00 0.05 -0.10 -0.06 -0.07 -0.19 -0.06 -0.00 -0.25 0.08 -0.22 -0.16 0.14 -0.15 0.05 0.14 -0.19 0.03 0.02 0.19 0.03 0.07 0.03 0.04 0.10 0.22 -0.01 -0.16 -0.11 -0.05 -0.13 0.01 -0.07 -0.05 0.04 -0.09 0.13 -0.09 -0.01 0.07 -0.02 -0.04 -0.01 0.04 -0.04 -0.04 -0.00 0.06 0.30 0.02 0.05 0.03 -0.02 -0.01 -0.01 0.00 -0.03 0.07 0.01 -0.12 0.03 0.06 0.02 -0.01 -0.03 0.05 -0.06 -0.09 -0.13 0.03 -0.11 0.06 0.09 -0.08 0.07 -0.17 0.11 -0.10 -0.09 -0.03 0.04 -0.07 -0.07 -0.14 -0.07 0.01 0.08 -0.05 -0.09 0.13 -0.08 -0.06 -0.03 -0.02 0.00 0.09 -0.00 0.01 0.15 -0.09 0.06 -0.07 0.07 -0.06 0.19 -0.08 0.11 -0.04 0.03 0.06 -0.03 -0.06 -0.05 0.02 0.02 0.01 -0.20 -0.19 -0.02 0.09 -0.02 -0.08 -0.13 -0.15 0.13 0.13 -0.05 -0.08 -0.14 0.01 0.09 -0.02 0.01 0.04 0.31 0.00 0.07 0.06 0.03 0.12 -0.06 -0.01 -0.21 -0.01 0.02 0.01 0.05 0.09 0.19 0.03 -0.14 -0.10 -0.01 -0.11 0.02 0.10 0.09 -0.06 0.09 -0.14 0.09 0.01 -0.00 -0.09 0.02 0.08 0.07 0.04 -0.08 0.00 -0.14 0.18 0.01 -0.03 0.02 0.02 -0.03 -0.06 -0.01 0.02 -0.07 -0.01 0.15 -0.01 -0.03 0.06 0.03 -0.00 -0.11 -0.09 -0.06 0.12 0.10 0.01 -0.04 0.10 -0.11 0.02 -0.04 0.03 -0.03 -0.16 -0.08 0.04 0.11 0.05 -0.03 -0.01 -0.00 -0.00 -0.02 -0.10 -0.15 0.08 0.07 0.11 0.00 -0.01 -0.07 -0.02 -0.01 -0.16 0.11 -0.08 0.04 -0.06 0.09 -0.21 0.07 -0.11 0.01 -0.07 -0.05 0.01 0.05 0.07 -0.00 0.02 0.06 -0.06 -0.18 -0.08 0.04 0.12 0.03 -0.23 0.06 0.07 0.08 -0.03 -0.07 0.10 -0.04 -0.01 0.15 -0.05 0.09 -0.37 -0.03 -0.06 -0.10 -0.10 -0.15 0.04 0.01 0.23 0.01 0.03 0.04 -0.02 -0.20 -0.00 -0.08 0.11 -0.17 0.00 0.10 0.01 -0.01 -0.02 0.01 -0.02 0.01 -0.00 -0.07 -0.05 -0.00 -0.02 0.04 -0.06 0.03 0.00 0.08 -0.00 0.14 0.35 0.03 0.00 -0.03 0.01 -0.00 -0.01 -0.02 0.01 0.00 -0.02 0.02 -0.07 -0.01 -0.02 0.03 0.02 -0.17 0.06 0.02 -0.10 0.26 0.07 -0.09 -0.06 0.02 0.07 -0.28 -0.03 -0.11 -0.10 0.05 0.01 0.02 -0.06 0.02 -0.02 0.10 0.06 -0.05 0.02 0.01 -0.00 -0.01 -0.01 -0.03 0.00 -0.00 0.01 0.00 -0.00 0.02 0.01 0.01 -0.02 0.00 -0.01 -0.00 0.02 0.02 -0.01 0.00 0.00 0.00 0.02 -0.05 0.02 -0.15 -0.07 -0.29 0.10 0.10 -0.07 -0.21 0.26 -0.32 0.18 0.16 -0.03 -0.04 0.04 -0.17 -0.04 0.03 -0.13 0.01 -0.02 -0.03 0.05 0.02 0.00 0.01 -0.01 0.02 -0.01 -0.01 -0.00 0.01 0.02 0.01 0.01 -0.02 0.01 0.01 -0.01 0.00 -0.03 -0.11 0.02 -0.08 0.08 0.02 0.02 -0.01 -0.04 0.01 0.04 0.05 0.02 -0.04 -0.01 -0.04 -0.02 -0.03 -0.04 -0.01 -0.01 -0.05 0.01 0.01 -0.10 -0.05 0.01 0.04 0.02 -0.00 -0.00 -0.06 0.02 -0.03 -0.00 0.01 0.05 0.01 0.01 -0.03 0.02 -0.01 -0.00 0.02 0.00 0.03 -0.01 -0.01 0.01 0.03 0.01 0.04 0.01 -0.01 -0.04 0.00 -0.02 0.07 0.08 0.05 0.00 0.02 0.02 -0.03 -0.07 -0.03 0.02 0.15 0.30 0.06 -0.06 -0.27 0.00 -0.09 -0.10 0.12 0.07 -0.08 0.04 0.05 0.07 -0.01 0.02 0.03 0.06 0.02 -0.02 -0.00 0.03 -0.00 0.01 0.03 -0.02 -0.03 -0.00 -0.02 0.04 0.04 -0.06 0.00 -0.01 -0.32 0.01 -0.34 -0.50 0.26 0.19 0.15 0.06 0.02 0.18 0.00 -0.01 0.01 -0.02 0.16 0.05 0.00 -0.09 0.02 -0.03 -0.06 -0.01 0.00 0.03 -0.04 0.04 -0.01 0.02 0.01 0.04 -0.01 -0.02 -0.00 0.02 -0.02 -0.02 -0.00 0.02 -0.05 -0.13 0.02 -0.03 -0.01 0.04 0.02 -0.00 0.06 0.03 -0.01 -0.02 -0.02 -0.05 -0.02 0.02 0.04 0.03 -0.06 0.14 0.01 -0.14 0.23 0.03 0.08 0.00 -0.01 0.08 -0.13 0.00 0.01 0.06 -0.01 0.01 -0.04 0.00 0.05 -0.06 0.02 -0.03 -0.01 -0.03 -0.05 -0.02 -0.03 -0.01 -0.01 0.00 0.04 0.02 0.02 0.04 0.03 -0.06 -0.11 -0.05 0.02 0.02 0.03 -0.07 -0.01 0.09 -0.02 -0.03 -0.05 0.02 0.02 -0.00 -0.02 0.18 -0.19 -0.04 0.14 -0.26 -0.02 0.30 -0.49 0.01 -0.05 -0.02 -0.00 0.03 -0.17 -0.11 0.13 -0.30 0.01 0.00 0.01 -0.11 0.11 0.22 -0.03 -0.00 -0.12 -0.01 -0.01 0.00 -0.00 0.07 0.02 0.01 -0.04 0.02 -0.01 -0.02 -0.00 -0.04 -0.06 0.10 -0.10 0.03 -0.07 0.03 0.02 -0.07 -0.01 0.06 0.09 0.02 -0.07 -0.01 -0.02 -0.04 -0.06 -0.05 -0.05 -0.04 -0.03 0.03 0.01 -0.10 -0.04 0.02 0.01 0.02 -0.02 -0.03 -0.05 -0.02 0.00 -0.03 0.08 0.04 -0.06 0.11 -0.01 0.04 -0.00 0.00 0.06 -0.07 0.04 0.00 0.02 0.01 0.02 -0.01 0.04 0.03 -0.03 -0.03 0.00 -0.03 0.08 0.05 0.02 -0.03 0.03 -0.01 -0.01 -0.06 -0.02 -0.00 -0.19 -0.15 0.10 0.27 0.17 0.03 -0.02 0.01 0.12 0.02 -0.16 0.04 0.03 0.05 0.00 0.04 0.05 0.05 0.10 -0.10 -0.00 0.08 -0.12 0.01 0.15 -0.24 -0.04 0.01 -0.04 0.05 0.02 0.05 0.03 -0.13 0.19 0.10 0.15 0.19 0.21 -0.26 -0.49 0.06 -0.00 0.13 -0.00 0.01 -0.00 0.01 -0.09 -0.07 -0.03 0.07 0.05 0.00 0.09 -0.01 0.00 0.03 -0.03 0.05 -0.01 0.01 0.09 0.05 -0.24 -0.06 0.23 0.31 0.10 -0.25 0.01 0.04 -0.03 0.08 -0.16 -0.20 -0.20 0.07 -0.01 -0.01 0.07 0.06 -0.01 -0.07 -0.02 0.02 -0.05 0.01 0.03 0.06 0.02 -0.05 -0.06 0.05 -0.07 -0.02 -0.05 0.03 0.05 -0.05 0.03 0.03 0.03 -0.01 0.03 -0.03 -0.00 0.02 0.02 0.04 -0.07 0.07 -0.09 -0.03 -0.05 -0.03 -0.04 -0.05 0.01 0.01 0.07 0.02 0.02 0.00 -0.02 -0.06 -0.09 -0.02 0.03 0.02 0.04 -0.08 -0.01 0.09 -0.02 -0.03 -0.06 0.03 0.11 0.17 -0.00 -0.06 0.08 0.09 -0.05 0.09 0.08 -0.09 0.18 -0.15 0.19 -0.12 -0.11 0.01 -0.12 -0.17 0.14 -0.28 0.04 0.06 0.09 -0.14 0.08 0.19 -0.04 0.01 -0.13 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.01 0.01 -0.00 0.01 -0.00 -0.01 0.00 -0.01 0.01 -0.00 0.02 -0.01 -0.02 0.01 0.01 -0.00 -0.02 0.02 0.02 -0.01 -0.00 0.02 -0.02 -0.03 -0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 0.02 -0.07 0.01 0.01 0.01 -0.02 -0.02 0.02 0.02 -0.00 0.01 -0.00 0.01 -0.02 -0.02 0.02 0.01 -0.00 -0.02 -0.01 -0.02 -0.01 -0.00 0.02 0.00 -0.01 -0.00 0.00 -0.02 0.00 0.01 -0.03 0.01 -0.00 0.02 -0.02 0.03 0.03 0.01 -0.02 -0.05 -0.03 0.01 -0.00 0.02 0.02 0.00 -0.01 -0.01 -0.00 0.02 0.00 0.01 -0.02 0.03 0.00 -0.00 -0.00 -0.03 0.00 0.00 -0.04 0.01 0.02 -0.01 0.05 -0.10 0.37 0.17 -0.24 0.85 -0.04 -0.02 -0.03 0.04 0.06 0.07 -0.00 -0.03 0.01 -0.00 -0.01 -0.01 -0.03 0.09 -0.03 -0.08 -0.01 0.08 -0.04 -0.04 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.18 0.09 -0.03 -0.17 0.04 -0.11 0.05 -0.13 0.31 0.00 -0.12 -0.01 0.27 0.06 -0.21 -0.05 -0.00 -0.00 -0.02 -0.03 -0.00 0.05 0.01 0.02 0.07 0.00 0.03 -0.03 0.04 0.01 0.01 0.03 -0.10 0.07 0.00 0.06 -0.04 0.04 0.02 -0.05 0.06 -0.01 -0.02 -0.02 0.03 -0.02 -0.06 0.01 0.16 0.02 -0.13 -0.00 0.01 0.02 0.06 0.03 0.02 -0.00 -0.04 -0.04 -0.01 0.01 0.01 0.01 0.03 0.05 -0.01 -0.01 -0.03 -0.00 -0.02 -0.03 -0.00 0.02 0.04 0.18 -0.09 0.03 0.00 0.05 0.08 -0.06 -0.14 0.16 0.01 -0.17 0.17 0.04 0.12 -0.18 0.02 0.07 -0.21 0.02 0.12 -0.48 -0.03 -0.05 -0.07 -0.01 -0.08 -0.12 0.00 0.01 0.04 -0.00 0.01 0.01 0.02 0.02 -0.02 -0.01 0.00 0.07 0.06 -0.15 0.07 -0.02 -0.02 0.02 -0.01 0.02 -0.01 -0.14 -0.21 0.02 0.08 0.09 -0.04 0.16 -0.01 0.06 -0.05 -0.04 -0.02 -0.01 0.33 -0.05 0.08 0.02 -0.00 0.03 0.05 0.00 -0.06 -0.05 0.00 -0.15 -0.02 -0.02 0.01 -0.04 -0.05 0.01 0.04 0.03 -0.09 0.01 0.01 0.03 -0.05 0.01 0.14 -0.07 -0.04 0.01 0.06 0.02 0.12 0.09 0.01 -0.14 0.05 -0.22 0.00 -0.01 -0.01 -0.11 -0.04 -0.02 -0.02 0.05 0.07 0.02 -0.05 -0.04 -0.01 -0.04 -0.07 0.04 0.02 0.05 0.02 0.03 0.04 0.02 -0.04 -0.07 -0.10 -0.07 0.07 0.12 -0.10 -0.02 0.07 0.13 -0.01 0.08 0.11 0.02 -0.23 0.01 -0.25 -0.05 -0.02 -0.05 -0.15 -0.09 0.41 0.07 0.12 0.16 0.04 0.14 0.19 0.03 -0.01 -0.06 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.03 0.00 0.01 0.01 0.00 0.02 0.00 -0.00 0.01 0.01 0.00 -0.01 0.03 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.03 -0.08 0.02 -0.00 0.02 0.01 0.02 -0.01 -0.01 -0.02 0.02 -0.01 -0.00 0.00 0.02 -0.00 0.00 -0.02 0.02 0.03 0.02 -0.02 -0.02 -0.02 0.00 -0.01 -0.02 0.01 -0.02 -0.00 -0.01 0.00 0.01 -0.01 0.04 -0.00 0.02 -0.08 0.02 0.01 0.02 -0.01 0.01 0.04 0.02 -0.02 -0.02 -0.03 -0.03 -0.01 -0.01 0.02 0.03 -0.02 -0.00 0.01 -0.02 0.00 0.04 0.02 0.03 -0.08 0.00 0.01 -0.04 -0.03 0.00 -0.03 0.12 -0.24 0.87 -0.04 0.09 -0.30 0.02 -0.06 -0.08 -0.06 -0.07 -0.08 -0.02 0.04 -0.01 -0.01 -0.04 -0.02 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 0.02 0.02 0.02 -0.02 0.01 -0.02 0.01 -0.02 -0.10 0.01 0.05 0.04 0.03 0.05 0.02 -0.04 0.06 0.03 0.02 -0.06 0.10 -0.01 -0.06 -0.04 -0.01 -0.02 -0.02 0.01 0.00 0.04 0.06 0.12 0.01 -0.00 0.07 0.08 0.09 -0.05 -0.07 -0.01 0.00 -0.01 0.01 0.12 0.06 -0.01 -0.18 0.19 0.13 0.15 -0.15 -0.10 -0.15 -0.07 -0.01 -0.06 0.02 -0.08 0.01 -0.00 -0.01 0.07 0.02 -0.04 0.04 -0.04 -0.00 -0.03 0.04 0.02 0.01 0.02 0.03 -0.05 -0.01 -0.02 -0.01 -0.00 -0.02 -0.04 0.01 0.04 -0.08 -0.00 0.03 -0.17 0.26 0.04 0.15 -0.16 -0.10 -0.01 -0.07 -0.15 -0.09 0.01 -0.09 -0.12 0.22 -0.60 0.16 -0.02 0.03 -0.08 -0.07 -0.09 -0.00 -0.06 -0.09 -0.04 -0.04 0.03 -0.01 -0.01 -0.00 -0.03 0.10 0.03 -0.02 -0.03 -0.06 -0.01 -0.03 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 0.00 0.02 0.00 0.02 -0.01 0.02 -0.05 -0.03 -0.09 0.06 -0.03 -0.00 0.03 0.02 -0.01 -0.01 0.01 0.01 0.00 -0.02 0.01 -0.01 -0.04 -0.01 -0.01 0.02 -0.12 0.21 -0.01 0.11 -0.18 0.05 0.03 -0.02 0.02 0.11 -0.17 0.00 0.09 -0.11 0.06 -0.04 0.08 0.04 -0.05 0.12 0.04 0.00 -0.03 -0.00 0.01 0.01 -0.01 -0.03 0.04 -0.01 0.02 -0.02 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 0.02 -0.00 0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.03 0.01 0.00 0.01 0.19 -0.25 0.13 -0.31 0.55 0.09 -0.20 0.35 0.10 -0.00 -0.01 -0.00 -0.07 0.23 -0.06 0.01 -0.01 0.02 0.02 0.02 -0.01 0.02 0.03 0.01 0.02 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.01 -0.01 0.02 -0.04 0.03 -0.01 0.00 0.02 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.01 -0.03 0.01 0.02 0.01 -0.01 0.01 0.01 -0.02 0.01 -0.02 -0.02 -0.06 0.05 0.00 -0.04 -0.02 -0.00 -0.03 -0.02 0.04 -0.00 0.04 -0.00 -0.01 -0.01 0.00 -0.01 0.06 0.04 0.03 -0.07 0.05 0.04 0.08 -0.01 -0.02 -0.05 -0.03 -0.02 0.00 -0.00 0.01 -0.01 0.08 0.14 0.02 -0.01 -0.01 -0.02 -0.05 0.18 -0.04 -0.07 -0.12 0.02 -0.06 -0.12 -0.02 0.07 0.04 0.07 0.05 0.03 0.05 -0.08 -0.10 0.01 -0.00 -0.00 -0.04 0.04 0.10 0.07 -0.01 -0.04 -0.04 -0.05 0.00 0.01 -0.00 0.01 0.11 -0.11 0.36 -0.05 0.07 -0.35 -0.03 0.29 0.41 0.12 0.28 0.37 0.09 0.02 0.15 -0.03 -0.04 -0.02 0.01 -0.01 0.01 0.02 -0.00 -0.03 0.00 0.02 -0.00 -0.07 -0.08 0.06 -0.05 0.05 -0.03 0.01 0.05 -0.00 -0.02 -0.03 -0.04 -0.00 -0.02 0.04 -0.11 0.02 0.03 0.03 -0.03 0.02 0.09 0.00 -0.02 0.08 0.01 0.05 0.07 -0.09 -0.04 -0.17 0.02 0.05 -0.07 0.07 -0.01 0.11 0.02 0.00 -0.07 0.01 -0.03 0.16 0.08 0.07 -0.10 0.07 0.06 0.21 0.02 -0.03 -0.06 -0.02 -0.03 -0.02 -0.01 0.04 -0.11 -0.04 -0.08 -0.06 -0.05 0.00 -0.14 0.14 -0.14 0.02 0.02 0.04 -0.06 -0.01 0.06 0.11 0.04 -0.05 -0.00 -0.10 0.06 0.25 0.06 -0.01 0.04 -0.01 -0.01 -0.02 0.07 0.16 0.21 0.04 -0.05 -0.07 -0.03 0.01 -0.01 -0.02 0.04 0.07 -0.03 -0.23 -0.16 -0.04 0.40 0.05 -0.12 -0.20 -0.17 -0.17 -0.13 0.22 0.05 -0.22 0.00 0.00 0.00 0.01 -0.02 -0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.03 -0.02 0.00 0.00 -0.01 -0.03 0.04 -0.22 -0.00 -0.00 -0.01 -0.03 0.05 -0.15 -0.01 0.05 -0.19 0.01 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.01 0.00 0.01 0.02 0.10 -0.16 0.70 0.00 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.03 0.06 -0.11 -0.02 0.01 -0.04 -0.03 0.08 -0.13 -0.03 -0.00 0.00 -0.06 0.14 -0.46 0.07 -0.06 0.22 -0.00 0.04 0.06 0.00 0.04 0.06 0.01 0.03 0.04 0.03 0.03 0.01 -0.03 0.03 -0.02 -0.05 0.00 0.03 -0.01 -0.03 0.00 -0.07 -0.09 0.07 -0.11 0.09 -0.05 -0.02 -0.08 0.01 0.02 0.05 0.07 -0.01 0.04 -0.08 0.16 -0.03 0.00 -0.03 0.02 -0.03 -0.01 -0.02 0.00 0.05 -0.06 -0.05 0.04 -0.01 0.00 0.12 0.13 -0.00 0.07 -0.03 -0.02 -0.07 -0.02 -0.00 0.13 -0.02 0.04 -0.15 -0.07 -0.02 -0.02 -0.02 -0.02 -0.19 -0.00 0.02 -0.04 0.01 0.01 0.09 0.02 -0.06 -0.15 -0.05 -0.01 0.10 0.03 -0.02 -0.07 -0.02 0.10 -0.08 0.03 -0.01 -0.05 -0.03 0.04 -0.01 0.14 -0.09 0.07 -0.11 0.09 0.39 0.04 -0.03 -0.06 0.01 0.02 -0.12 -0.12 -0.02 -0.24 -0.03 0.02 -0.05 -0.00 0.03 0.11 0.04 -0.07 -0.00 -0.05 0.05 0.19 0.12 -0.11 -0.21 -0.06 -0.13 -0.15 -0.15 -0.10 0.38 -0.08 -0.16 -0.00 -0.00 -0.00 0.01 -0.02 0.00 0.01 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.00 -0.01 -0.01 -0.02 0.01 -0.01 0.02 -0.03 0.02 -0.02 0.01 -0.00 0.00 0.01 0.00 0.00 0.01 0.02 -0.06 -0.02 0.00 -0.01 -0.02 0.01 -0.05 -0.00 -0.01 0.02 -0.00 0.01 -0.01 -0.04 0.01 -0.01 0.02 0.01 -0.01 0.01 0.00 0.00 0.03 -0.01 -0.00 0.01 0.00 0.01 -0.04 -0.00 0.02 -0.00 -0.08 -0.10 -0.02 -0.01 0.01 0.04 -0.04 0.23 -0.02 0.00 -0.01 0.02 0.00 -0.01 -0.03 0.04 0.03 0.03 0.05 0.02 -0.00 0.04 0.07 0.02 -0.00 -0.00 0.01 0.04 -0.05 0.05 -0.01 0.03 0.02 0.01 -0.00 -0.06 -0.02 0.02 0.01 -0.04 0.13 -0.06 0.05 -0.16 -0.09 -0.30 -0.42 0.00 -0.30 -0.45 -0.04 -0.35 -0.38 0.01 0.01 0.01 0.04 -0.13 -0.01 0.05 0.01 0.07 0.03 0.03 -0.00 -0.01 -0.02 0.01 -0.02 0.02 -0.01 0.00 0.05 -0.01 -0.02 -0.02 -0.04 0.03 -0.04 0.08 0.02 0.18 -0.17 0.02 0.02 -0.02 -0.01 -0.03 0.01 0.01 -0.01 0.01 -0.02 0.03 0.04 0.05 0.01 0.02 0.04 -0.09 0.13 -0.05 0.05 -0.08 -0.11 0.00 -0.01 -0.03 0.00 -0.09 0.03 -0.04 0.01 -0.02 -0.03 0.00 0.01 -0.04 0.08 -0.16 -0.02 0.08 -0.03 0.02 0.03 0.03 0.01 -0.04 -0.01 0.01 -0.05 -0.02 0.01 -0.00 -0.02 -0.01 0.01 -0.00 0.02 -0.03 0.00 -0.04 0.01 0.07 -0.01 -0.03 0.04 -0.01 -0.01 -0.08 0.30 -0.57 0.02 -0.13 0.20 -0.02 0.18 -0.28 -0.28 -0.06 0.05 -0.06 -0.00 0.07 0.06 0.01 -0.01 -0.03 0.09 0.12 -0.04 0.07 0.14 0.09 0.10 0.10 0.00 0.00 0.00 0.00 0.03 0.01 0.02 -0.00 -0.05 0.01 0.00 -0.00 -0.00 -0.02 -0.01 -0.01 -0.00 -0.03 0.01 0.03 -0.01 -0.00 -0.02 -0.03 0.01 -0.02 0.03 -0.06 -0.04 0.04 -0.01 -0.00 0.02 -0.01 -0.01 0.00 0.02 0.02 -0.04 -0.06 0.03 0.01 0.03 0.02 -0.03 0.00 0.01 -0.01 -0.04 -0.01 0.02 -0.04 0.01 -0.00 0.03 -0.02 -0.01 0.04 0.02 -0.01 0.04 -0.04 -0.02 0.04 0.05 -0.00 -0.05 0.00 0.02 -0.02 -0.11 -0.14 -0.01 -0.01 -0.00 0.05 -0.03 0.15 -0.01 0.11 0.13 0.01 0.09 0.14 -0.04 -0.03 -0.11 -0.00 -0.09 -0.08 0.05 -0.02 -0.04 0.01 -0.00 -0.00 0.07 -0.06 0.14 0.07 0.02 -0.08 0.12 -0.04 0.10 -0.06 -0.02 0.02 -0.08 0.01 0.06 -0.01 0.06 -0.09 -0.05 0.26 0.35 0.01 0.26 0.38 0.10 0.29 0.47 -0.01 -0.02 -0.01 0.00 -0.07 -0.02 -0.05 0.01 0.13 -0.01 -0.00 0.00 0.01 0.01 -0.02 0.02 -0.03 -0.00 -0.03 -0.06 0.01 0.01 0.04 0.06 -0.03 0.04 -0.06 0.10 0.10 -0.08 0.02 -0.00 -0.03 0.05 0.06 0.01 0.01 -0.00 -0.04 0.14 -0.13 -0.05 -0.14 0.01 -0.00 -0.02 -0.01 0.03 0.11 0.04 -0.06 0.07 -0.01 -0.01 -0.02 0.07 0.04 -0.11 -0.05 0.03 -0.03 0.13 0.05 -0.10 -0.11 -0.00 0.12 -0.00 -0.04 0.00 -0.09 -0.14 -0.07 0.00 0.00 -0.04 0.01 0.14 0.04 0.06 0.10 0.04 0.09 0.08 0.03 -0.09 -0.02 0.01 0.01 -0.10 -0.09 -0.02 0.00 -0.02 0.00 0.00 -0.14 0.14 -0.27 -0.09 -0.06 0.26 -0.27 0.06 -0.15 0.17 0.06 -0.03 0.25 -0.12 0.02 -0.17 0.03 -0.03 0.12 0.12 0.18 0.11 0.17 0.17 -0.07 0.16 0.26 0.00 0.00 0.00 0.00 -0.02 -0.00 0.02 -0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.02 -0.02 0.02 0.06 0.05 -0.05 -0.01 0.02 -0.02 0.01 0.03 0.00 -0.00 -0.02 -0.00 0.05 -0.05 -0.04 -0.01 0.02 0.01 0.04 -0.07 0.10 0.01 -0.03 0.05 -0.01 0.01 0.02 -0.03 -0.00 -0.04 -0.05 0.06 -0.08 -0.03 -0.00 0.03 -0.04 0.06 -0.08 -0.09 -0.01 0.04 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.03 0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 0.01 -0.01 0.01 0.01 0.02 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.04 -0.34 0.48 -0.06 0.06 -0.08 0.01 -0.35 0.62 -0.17 -0.04 0.02 0.08 -0.03 -0.07 0.01 0.01 0.01 0.03 -0.00 -0.00 0.03 0.01 -0.01 -0.02 0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.10 -0.02 -0.06 0.00 0.20 -0.02 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.00 -0.01 -0.02 0.00 0.00 0.01 0.02 -0.03 0.03 -0.05 -0.09 0.08 -0.10 0.02 -0.03 0.03 -0.02 -0.04 -0.01 -0.00 0.05 0.01 -0.10 0.11 0.03 0.02 -0.06 -0.02 -0.06 -0.03 0.08 -0.00 -0.00 0.03 -0.02 0.04 -0.12 0.04 0.07 -0.01 0.06 0.00 -0.08 0.08 -0.04 0.05 0.04 0.00 -0.08 0.19 0.01 -0.09 0.01 0.00 0.00 0.01 -0.02 -0.00 0.07 -0.00 -0.01 -0.02 0.01 -0.00 -0.02 -0.01 0.01 -0.03 0.04 -0.02 -0.02 -0.04 0.03 0.05 0.00 -0.01 0.01 -0.01 0.01 0.21 -0.15 0.31 0.05 0.22 -0.36 0.11 -0.26 0.33 0.41 0.10 -0.04 -0.15 0.10 0.01 -0.02 -0.04 -0.01 -0.08 0.01 -0.00 -0.07 -0.02 0.02 0.05 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.02 -0.00 -0.02 0.00 0.06 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 0.04 -0.01 0.01 -0.03 -0.04 0.01 -0.01 0.02 -0.03 0.00 -0.00 -0.05 -0.01 0.04 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.03 0.02 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.09 -0.01 0.01 -0.05 0.01 -0.06 0.03 -0.00 0.01 0.02 -0.01 0.05 -0.17 0.01 0.07 -0.01 0.04 0.03 -0.06 0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.04 -0.02 0.02 0.12 -0.49 0.78 0.05 -0.04 0.15 0.14 0.05 -0.03 0.03 -0.01 -0.00 0.03 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 -0.01 0.00 0.01 0.00 0.04 -0.00 -0.09 0.00 0.03 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.09 -0.14 0.04 -0.02 0.10 0.14 -0.05 0.05 -0.07 -0.01 0.02 -0.03 0.17 0.00 -0.12 -0.02 -0.02 -0.00 -0.01 0.07 0.02 -0.06 0.08 0.01 -0.00 -0.10 -0.02 -0.03 0.01 0.03 0.04 -0.03 0.09 -0.01 0.00 0.08 0.03 0.04 0.06 0.03 -0.04 -0.03 0.01 0.12 -0.10 -0.00 -0.06 -0.09 -0.04 -0.10 0.16 0.02 0.00 -0.00 -0.01 -0.01 -0.00 0.09 -0.00 -0.01 -0.02 0.00 -0.00 -0.02 -0.01 0.00 -0.04 0.04 -0.02 -0.02 -0.04 0.03 0.04 0.00 -0.01 0.06 0.01 -0.07 0.14 -0.00 0.06 0.08 -0.33 0.64 -0.01 -0.17 0.12 -0.27 -0.11 0.10 -0.06 0.08 0.02 -0.04 -0.08 -0.01 -0.09 0.01 -0.00 -0.07 -0.02 0.02 0.04 -0.00 -0.00 0.02 0.03 0.02 0.02 -0.03 0.00 0.01 -0.00 0.03 -0.01 0.04 -0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.09 -0.13 0.04 -0.02 0.09 0.13 -0.07 0.06 -0.09 -0.22 0.03 -0.03 0.18 -0.03 -0.07 0.03 0.02 0.00 0.02 -0.14 -0.04 0.04 -0.12 -0.03 0.05 0.22 0.05 -0.02 -0.04 -0.03 -0.11 -0.01 -0.03 -0.09 0.03 -0.05 0.00 -0.15 -0.10 0.00 0.09 0.06 0.06 -0.22 -0.10 0.09 0.27 0.16 0.10 -0.08 0.07 -0.06 0.00 0.01 0.03 0.01 -0.00 -0.19 0.01 0.02 0.04 -0.01 -0.00 0.03 0.01 -0.01 0.08 -0.07 0.04 0.04 0.08 -0.06 -0.07 -0.01 0.01 0.09 -0.00 -0.06 -0.20 -0.01 -0.02 0.17 -0.07 -0.23 0.22 0.24 0.11 0.09 -0.02 0.07 0.01 -0.14 -0.02 0.13 0.18 0.04 0.17 -0.02 0.01 0.14 0.04 -0.06 -0.07 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 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.05 -0.00 -0.03 -0.04 -0.01 -0.07 -0.10 0.01 0.07 0.10 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.05 0.41 0.57 -0.06 -0.40 -0.56 0.00 0.01 0.01 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.02 0.01 0.01 0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.05 -0.01 -0.00 -0.02 0.01 -0.00 0.05 -0.17 -0.04 0.05 -0.13 -0.04 -0.16 0.17 0.05 0.01 0.24 0.06 -0.02 0.03 0.03 -0.02 -0.00 0.07 0.02 0.00 0.02 0.04 0.11 0.07 0.08 -0.07 -0.06 0.01 0.10 0.01 -0.00 -0.17 -0.12 -0.02 0.01 0.00 -0.11 0.00 -0.01 0.12 -0.06 -0.04 -0.26 0.04 0.05 0.04 0.01 -0.01 0.03 0.01 -0.00 0.12 -0.10 0.06 0.05 0.10 -0.08 -0.08 -0.00 0.01 -0.01 0.00 0.01 0.32 0.03 0.06 0.01 -0.01 0.19 0.02 -0.22 -0.08 -0.04 -0.01 -0.00 -0.44 0.04 0.07 0.03 0.24 0.08 0.23 -0.04 0.03 0.16 0.06 -0.06 -0.08 0.03 -0.02 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 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.03 0.00 0.01 -0.01 -0.00 0.02 -0.00 -0.00 -0.00 0.01 -0.01 0.06 -0.10 -0.00 0.01 -0.02 0.01 -0.05 0.10 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.06 -0.39 0.61 0.00 -0.07 0.10 -0.06 0.34 -0.55 -0.01 -0.00 0.00 0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.17 0.13 0.11 -0.16 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 -0.02 -0.07 -0.01 -0.01 0.04 -0.01 0.08 0.13 0.03 -0.07 -0.11 -0.03 0.01 -0.01 -0.01 0.04 -0.00 0.01 0.00 -0.01 0.01 -0.07 -0.07 -0.03 -0.02 0.03 0.03 -0.03 -0.06 -0.03 0.00 0.04 0.01 0.00 0.00 -0.00 -0.07 0.28 -0.20 0.10 0.00 -0.02 -0.01 -0.00 0.11 -0.01 0.19 -0.14 -0.06 0.20 -0.13 0.17 -0.07 0.04 -0.12 -0.07 0.07 -0.01 0.02 -0.03 -0.00 -0.00 0.00 -0.10 0.01 -0.03 -0.08 -0.09 -0.05 0.03 0.00 0.07 0.00 0.00 -0.00 0.08 0.14 0.01 -0.07 -0.11 -0.09 0.06 -0.15 0.08 0.01 -0.14 0.07 -0.08 0.52 -0.30 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.06 0.00 0.04 0.06 -0.01 -0.08 -0.11 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.03 -0.24 -0.34 -0.04 -0.23 -0.33 0.06 0.46 0.65 0.02 0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.02 0.07 -0.06 -0.05 0.07 -0.05 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.18 -0.04 0.06 0.11 0.02 0.17 0.31 0.06 -0.24 -0.17 -0.01 0.02 -0.01 -0.01 0.12 0.00 0.01 0.01 -0.02 0.02 -0.14 -0.15 -0.07 -0.06 0.07 0.05 -0.06 -0.10 -0.06 0.01 0.06 0.02 0.01 0.02 0.00 -0.07 -0.15 0.04 0.19 -0.02 -0.03 -0.10 0.10 0.01 0.01 -0.09 0.08 0.04 -0.11 0.09 -0.00 -0.03 0.03 0.08 0.09 -0.07 -0.01 -0.02 -0.00 -0.01 -0.00 0.01 -0.18 0.01 0.01 -0.18 -0.20 -0.09 0.04 0.01 0.09 0.00 0.02 0.00 0.17 0.34 0.02 -0.25 -0.18 0.01 0.08 -0.01 -0.06 -0.03 0.10 -0.13 0.04 -0.15 0.22 -0.00 -0.00 -0.00 -0.05 -0.22 -0.05 0.03 -0.03 -0.09 -0.04 -0.31 -0.13 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 0.02 -0.01 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.04 -0.02 -0.03 0.10 -0.07 -0.04 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.06 0.01 -0.01 -0.01 0.00 -0.00 0.08 0.42 0.30 0.01 0.02 0.01 0.01 -0.03 0.00 0.03 -0.04 -0.03 0.01 0.05 0.02 0.07 0.52 0.19 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 -0.19 -0.01 0.05 0.02 0.05 -0.09 0.02 -0.05 -0.04 -0.03 0.04 0.07 -0.05 0.33 0.18 0.00 -0.01 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.15 -0.05 0.02 -0.04 -0.09 -0.03 0.15 0.10 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.03 -0.06 -0.01 -0.13 0.05 0.05 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.00 -0.05 0.48 0.32 -0.00 0.00 0.00 -0.00 -0.02 0.01 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.11 -0.34 -0.24 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.12 -0.05 0.01 0.00 0.05 -0.08 -0.01 -0.02 -0.02 -0.03 0.01 0.04 -0.09 -0.49 -0.30 0.02 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 -0.01 -0.02 -0.01 -0.00 0.02 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.01 0.07 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.09 0.03 0.03 0.01 -0.01 -0.01 0.04 -0.02 -0.02 0.02 0.24 0.14 0.04 -0.15 -0.09 0.02 -0.16 -0.10 0.00 0.15 0.09 -0.02 -0.02 0.01 -0.01 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.02 0.01 0.00 0.02 -0.01 0.01 0.00 -0.00 -0.01 0.02 0.00 -0.22 -0.30 -0.19 -0.39 -0.42 -0.21 -0.34 0.27 0.23 -0.04 -0.03 0.01 0.01 0.01 0.02 0.00 -0.02 -0.01 -0.03 -0.04 0.03 -0.05 0.04 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 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 0.01 -0.02 -0.01 -0.01 -0.02 -0.00 0.01 0.02 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 0.05 0.00 -0.01 0.02 -0.01 -0.00 -0.02 -0.00 0.00 0.03 -0.02 0.01 0.02 0.02 -0.02 -0.02 0.14 -0.10 0.03 -0.14 0.10 -0.10 -0.01 0.02 -0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.04 -0.05 -0.02 -0.02 0.02 0.02 -0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.05 0.04 0.03 0.43 0.41 -0.33 0.53 -0.33 0.18 -0.11 -0.02 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.11 -0.22 0.01 -0.00 -0.18 -0.20 -0.02 -0.05 -0.04 -0.03 0.02 -0.02 -0.02 -0.06 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.06 -0.00 -0.01 -0.01 -0.00 0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.03 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.23 0.79 0.41 0.03 0.02 0.02 0.04 0.02 0.01 0.01 -0.00 -0.01 0.04 -0.02 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.07 -0.02 0.02 0.02 -0.10 -0.01 0.08 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 0.06 0.07 -0.03 0.02 -0.02 -0.05 -0.02 0.04 -0.06 -0.20 0.17 -0.19 0.11 -0.05 0.01 0.01 0.00 0.00 -0.01 -0.02 -0.00 -0.04 -0.02 -0.00 0.00 0.03 0.01 -0.03 0.00 0.04 0.03 0.02 0.01 0.10 -0.42 0.52 -0.00 -0.01 -0.01 0.01 -0.01 -0.03 0.06 -0.03 -0.03 0.02 0.02 0.01 0.09 -0.02 -0.19 0.03 0.00 0.00 -0.02 -0.00 -0.00 0.02 -0.02 -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 0.01 0.00 -0.00 -0.27 -0.13 0.29 0.12 -0.01 0.10 0.07 -0.03 -0.01 -0.12 0.08 0.05 -0.07 -0.09 -0.23 -0.06 -0.04 0.01 -0.03 0.05 0.02 -0.07 -0.04 0.03 -0.06 0.02 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 -0.01 0.01 -0.00 0.06 0.02 -0.01 -0.01 0.01 -0.02 0.02 -0.01 0.03 0.03 -0.02 0.01 -0.02 -0.04 -0.02 0.03 -0.05 0.10 -0.05 0.06 0.26 -0.08 -0.01 -0.03 0.04 0.01 0.05 0.09 0.01 0.01 -0.04 -0.01 0.10 -0.15 -0.05 0.03 -0.01 0.00 -0.07 -0.02 -0.01 -0.21 0.11 -0.13 0.03 0.03 0.02 0.01 -0.01 -0.00 -0.02 0.03 0.02 -0.01 -0.01 -0.01 -0.07 -0.04 -0.07 -0.19 -0.01 0.01 -0.01 0.02 0.01 -0.06 0.06 0.03 -0.02 0.04 -0.03 0.02 -0.06 0.05 0.09 -0.02 0.01 0.07 0.03 -0.02 -0.06 -0.00 0.01 -0.25 -0.03 0.25 -0.10 -0.07 -0.05 0.02 0.07 0.04 0.12 -0.06 -0.05 0.03 -0.08 -0.04 0.05 -0.02 -0.02 0.32 -0.28 -0.15 0.38 0.14 -0.14 0.31 -0.06 0.01 -0.06 0.01 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.03 0.01 0.01 0.01 -0.01 0.02 -0.02 0.01 0.01 0.01 -0.01 0.01 -0.01 -0.02 -0.01 0.01 -0.03 0.07 -0.04 0.04 0.14 -0.04 -0.01 0.03 -0.05 -0.01 -0.05 -0.09 -0.02 0.02 0.06 0.01 -0.13 0.16 0.06 0.02 -0.01 -0.00 0.05 -0.00 -0.00 -0.12 0.08 -0.10 -0.01 -0.00 -0.00 -0.03 0.01 0.01 -0.03 -0.00 0.00 0.01 0.00 -0.00 -0.04 -0.02 -0.03 0.22 0.01 -0.02 0.02 -0.03 -0.01 0.06 -0.06 -0.03 0.03 -0.05 0.03 -0.02 0.07 -0.05 -0.10 0.03 -0.01 -0.08 -0.03 0.03 0.06 0.00 -0.01 -0.13 -0.01 0.13 -0.22 -0.10 -0.05 -0.15 -0.08 -0.03 0.14 -0.05 -0.03 0.02 -0.05 -0.01 0.00 0.06 0.01 -0.38 0.31 0.17 -0.42 -0.16 0.15 -0.35 0.06 -0.01 0.07 -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 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.01 -0.01 -0.00 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.02 -0.03 -0.01 0.00 -0.02 -0.01 0.01 -0.02 0.03 0.05 0.05 0.02 -0.07 -0.00 0.01 -0.02 0.04 0.03 0.08 0.00 -0.01 -0.00 0.02 -0.02 -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 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.01 -0.01 -0.59 -0.33 -0.14 -0.14 -0.02 0.00 0.63 -0.19 -0.19 -0.02 0.03 -0.02 -0.02 0.00 0.00 0.01 -0.01 -0.01 0.03 0.01 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -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 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.01 0.00 -0.02 0.02 -0.02 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.06 -0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.40 -0.24 0.20 0.50 -0.18 0.07 -0.10 0.54 -0.37 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.02 0.01 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.03 0.01 -0.03 0.03 0.03 -0.10 0.06 -0.08 0.04 -0.01 0.00 0.09 -0.13 0.22 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 0.02 0.02 0.01 0.01 0.00 -0.13 -0.04 0.05 0.00 0.02 0.01 0.04 -0.01 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 -0.00 -0.18 0.23 -0.27 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 0.36 -0.10 0.02 0.11 0.01 0.01 -0.14 -0.09 -0.03 -0.39 0.10 0.11 -0.30 0.38 -0.33 -0.02 -0.02 0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 0.02 0.01 -0.06 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.07 -0.05 -0.02 -0.00 -0.08 -0.09 0.11 -0.18 -0.01 -0.01 0.02 -0.18 0.17 -0.20 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.01 -0.01 -0.00 -0.00 -0.00 0.09 0.02 -0.12 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 0.01 0.01 0.00 0.01 -0.02 0.26 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.35 -0.41 0.59 0.04 0.04 0.01 0.04 0.02 0.01 0.05 -0.01 -0.01 -0.19 -0.06 0.22 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 0.01 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 -0.02 -0.00 0.00 -0.00 0.01 -0.01 -0.06 0.10 0.03 0.02 0.07 0.01 -0.03 -0.12 -0.03 -0.15 -0.02 0.01 0.04 0.02 0.01 -0.06 0.05 0.05 -0.02 0.00 0.00 0.08 0.00 -0.01 0.01 -0.02 -0.02 -0.04 -0.02 -0.01 -0.01 -0.03 -0.02 0.01 -0.01 0.01 0.01 0.01 -0.01 0.33 0.07 -0.02 -0.01 -0.07 -0.01 -0.02 -0.04 0.03 0.00 0.02 -0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.00 0.00 0.16 0.06 0.03 -0.15 -0.10 -0.03 0.08 -0.07 -0.05 0.05 0.01 0.02 -0.68 -0.47 -0.00 -0.02 -0.10 -0.04 0.03 0.02 -0.02 -0.04 0.01 0.00 0.01 0.06 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 -0.02 -0.04 0.03 -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 0.00 -0.01 -0.00 -0.01 -0.02 -0.01 0.02 0.00 -0.00 0.01 -0.02 -0.01 -0.03 -0.00 0.00 -0.04 -0.01 -0.00 0.02 -0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.01 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.01 0.07 0.06 -0.05 -0.01 0.01 0.00 -0.06 0.03 0.04 -0.11 -0.06 0.05 0.19 -0.03 0.01 -0.01 -0.03 0.02 -0.02 -0.07 0.05 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.14 0.08 0.03 0.07 -0.02 -0.02 -0.03 -0.01 -0.01 0.07 0.03 -0.01 0.14 -0.10 -0.03 0.25 0.12 -0.10 -0.57 0.12 -0.02 -0.10 0.52 -0.36 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.01 0.00 0.01 0.01 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.05 0.01 -0.01 0.02 -0.02 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.07 -0.00 -0.01 -0.04 -0.01 0.00 -0.15 -0.01 0.00 -0.15 -0.04 -0.00 0.12 0.00 -0.02 -0.07 0.04 0.03 0.02 -0.04 -0.02 0.06 -0.01 -0.01 -0.01 0.03 0.02 -0.06 0.01 -0.04 0.01 -0.01 0.00 0.06 0.00 -0.00 -0.01 0.00 -0.00 0.03 -0.02 0.01 -0.06 0.03 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.02 0.00 -0.00 0.01 0.00 0.00 0.12 0.03 -0.00 0.64 0.35 0.14 0.37 -0.10 -0.10 -0.27 -0.08 -0.09 0.16 0.05 -0.03 -0.03 -0.02 -0.01 -0.09 -0.04 0.03 0.11 -0.03 0.01 0.04 -0.13 0.09 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.09 0.07 -0.06 0.06 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 -0.00 -0.02 -0.01 -0.00 -0.01 0.00 0.00 -0.02 0.01 0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.12 -0.00 -0.01 0.03 0.02 -0.00 -0.09 0.02 0.01 0.21 0.22 -0.18 0.17 -0.17 0.11 -0.01 0.08 -0.06 0.01 -0.05 0.03 -0.17 -0.01 0.02 -0.00 0.00 0.00 0.03 0.02 0.01 0.01 -0.00 -0.00 0.05 -0.02 -0.02 -0.03 -0.01 -0.01 -0.10 -0.07 -0.00 0.14 -0.11 -0.03 -0.58 -0.23 0.21 -0.36 0.06 -0.01 -0.16 -0.21 0.16 0.00 0.01 0.00 -0.02 -0.02 0.00 -0.03 -0.00 0.04 -0.00 0.03 0.02 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.06 -0.04 0.04 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.07 -0.01 0.00 0.02 0.02 0.00 -0.09 -0.03 -0.03 0.14 0.06 0.02 0.25 0.05 -0.09 0.01 -0.06 -0.04 -0.08 0.03 0.03 0.01 -0.01 -0.01 0.06 0.01 0.00 -0.10 0.00 -0.04 -0.05 0.00 0.01 -0.02 -0.01 0.00 0.06 -0.03 -0.01 -0.04 0.02 -0.01 0.03 -0.03 0.01 0.02 -0.01 0.01 0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.03 0.01 0.02 0.14 0.19 0.09 -0.34 -0.24 -0.11 0.08 0.01 -0.01 -0.58 -0.32 -0.16 -0.24 -0.10 0.02 -0.07 0.07 0.04 0.12 0.04 -0.04 -0.01 0.01 -0.01 -0.02 0.09 -0.06 0.00 0.00 0.00 0.01 0.01 -0.00 0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.03 0.02 -0.03 0.03 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.06 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.02 0.01 -0.03 -0.01 -0.00 0.01 0.01 0.00 -0.07 0.08 0.03 -0.05 0.02 0.03 0.01 -0.01 -0.01 -0.08 -0.02 0.03 -0.07 -0.00 0.01 0.00 -0.01 -0.01 0.03 -0.02 -0.02 0.01 0.00 0.00 0.02 0.00 0.00 -0.14 -0.01 0.03 0.03 -0.03 -0.01 0.24 -0.13 -0.06 -0.08 0.11 -0.07 0.09 -0.10 0.05 0.06 -0.03 0.01 0.04 0.02 -0.02 -0.04 -0.02 0.02 0.01 -0.00 -0.01 -0.10 -0.08 -0.04 0.33 0.17 0.06 0.01 0.00 0.00 0.17 0.13 0.04 -0.00 0.01 0.00 -0.53 0.35 0.21 0.27 0.09 -0.08 -0.01 0.04 -0.03 -0.08 0.21 -0.14 -0.01 -0.01 -0.00 -0.01 -0.03 0.00 -0.02 -0.00 0.03 -0.00 0.02 0.02 -0.00 -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 -0.21 -0.01 -0.00 0.03 -0.01 0.00 0.00 -0.02 -0.00 -0.01 -0.00 -0.00 0.06 0.02 0.00 -0.05 0.02 0.01 0.28 -0.02 -0.06 -0.13 -0.14 -0.07 0.16 0.05 -0.06 0.02 0.10 0.05 0.17 0.05 0.01 -0.02 0.08 0.05 -0.14 -0.01 0.01 -0.02 -0.00 0.00 -0.03 -0.00 0.01 0.06 0.01 -0.00 0.06 -0.03 -0.02 -0.01 0.03 -0.02 0.02 -0.02 0.01 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.01 0.01 -0.03 0.01 0.01 -0.24 -0.23 -0.12 -0.07 0.07 0.06 -0.35 0.05 0.08 -0.37 -0.38 -0.08 0.27 0.14 -0.01 -0.19 0.10 0.07 0.04 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.04 -0.03 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.02 -0.00 0.01 -0.00 0.00 -0.00 0.01 0.00 0.01 0.01 0.00 -0.05 -0.02 0.00 0.01 -0.01 -0.00 0.03 0.15 0.08 0.08 0.03 0.01 0.04 0.02 -0.03 -0.06 -0.04 -0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.02 0.07 -0.06 -0.04 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.01 0.01 0.00 -0.03 0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.51 -0.35 -0.16 0.48 0.25 0.09 -0.38 0.10 0.10 -0.09 -0.09 -0.02 -0.17 -0.08 0.01 0.09 -0.05 -0.03 -0.02 -0.01 0.01 -0.00 -0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.05 0.01 0.00 -0.00 0.00 0.00 -0.01 0.02 0.01 -0.01 0.01 -0.00 -0.14 -0.03 0.01 0.01 0.01 -0.01 -0.05 -0.18 -0.09 0.18 -0.18 -0.12 -0.03 -0.00 0.01 -0.21 0.04 0.05 0.08 0.13 0.07 0.18 0.09 0.03 -0.08 0.06 0.04 -0.00 -0.00 -0.00 -0.04 0.23 -0.15 0.07 0.03 -0.00 -0.00 -0.03 0.02 0.19 -0.09 0.05 -0.15 -0.12 0.10 -0.18 -0.11 0.09 0.21 -0.08 0.04 -0.03 0.18 -0.12 0.00 -0.00 -0.00 -0.23 -0.06 -0.01 0.11 0.03 0.02 -0.10 0.08 0.06 0.08 0.10 0.01 -0.37 -0.14 0.03 0.08 -0.03 -0.03 0.17 0.09 -0.09 -0.22 0.07 -0.03 0.02 -0.11 0.08 -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 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.03 -0.04 -0.01 0.14 0.03 -0.01 0.01 0.01 -0.00 0.04 0.17 0.09 -0.17 0.17 0.11 0.03 0.00 -0.01 0.20 -0.04 -0.04 -0.08 -0.12 -0.07 -0.17 -0.09 -0.03 0.07 -0.06 -0.04 0.00 0.00 0.00 -0.06 0.20 -0.12 -0.07 -0.04 -0.00 0.08 -0.01 0.01 0.16 -0.06 0.03 -0.13 -0.13 0.10 -0.15 -0.11 0.09 0.20 -0.07 0.03 -0.03 0.15 -0.10 -0.00 0.00 0.00 0.23 0.06 0.02 -0.11 -0.03 -0.01 0.09 -0.07 -0.05 -0.07 -0.09 -0.01 0.39 0.16 -0.03 -0.23 0.15 0.08 0.22 0.10 -0.10 -0.18 0.06 -0.03 0.01 -0.06 0.05 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.01 0.01 0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.00 -0.00 0.02 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.07 0.04 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.06 -0.12 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 -0.02 0.00 0.01 -0.02 -0.01 -0.01 -0.00 0.01 0.00 -0.03 0.01 0.01 0.00 0.98 -0.04 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -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 0.03 0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.03 -0.01 0.00 0.01 0.00 -0.07 0.00 0.02 -0.03 0.01 0.01 -0.07 -0.08 -0.04 -0.01 -0.18 -0.10 -0.01 -0.01 0.01 0.20 0.03 -0.01 -0.13 0.04 0.04 -0.17 0.03 0.04 0.19 0.04 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.08 0.05 0.00 0.00 -0.02 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.06 0.18 0.11 0.25 0.32 0.16 -0.55 0.32 0.25 0.02 -0.03 0.00 0.24 0.18 0.03 0.04 -0.03 -0.02 -0.02 -0.01 0.01 -0.02 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.00 0.03 -0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.09 0.02 0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.18 -0.00 -0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.90 -0.21 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 -0.02 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 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.02 0.02 0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -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 -0.14 -0.11 0.08 -0.00 -0.01 -0.00 0.01 -0.00 -0.02 0.15 -0.03 0.01 -0.05 0.18 -0.12 -0.04 0.08 -0.05 0.21 -0.05 0.02 -0.08 -0.09 0.07 -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 -0.00 0.00 0.05 0.03 0.00 -0.04 0.02 0.00 -0.16 0.03 -0.01 -0.66 0.26 -0.12 -0.18 0.40 -0.27 0.00 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 -0.02 -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 -0.01 0.03 0.01 -0.02 -0.03 -0.01 -0.01 -0.00 0.00 0.03 -0.02 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.16 0.09 -0.05 0.02 -0.02 -0.01 0.05 0.03 0.02 -0.01 -0.17 0.12 0.14 0.03 -0.04 0.19 0.07 -0.07 -0.03 -0.07 0.05 -0.10 0.08 -0.05 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.03 0.01 -0.00 -0.22 0.12 0.08 -0.51 -0.33 0.29 -0.08 -0.07 0.06 -0.02 -0.43 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 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.04 -0.08 -0.02 0.01 0.04 0.01 -0.04 -0.02 -0.00 -0.11 0.09 0.04 0.06 0.02 0.01 0.06 0.02 0.00 -0.00 0.00 -0.01 -0.02 0.02 0.01 -0.03 -0.04 -0.02 -0.02 -0.03 -0.01 -0.05 0.02 0.02 0.00 -0.00 0.00 -0.04 0.01 -0.00 -0.04 0.08 0.02 0.08 -0.10 -0.03 -0.01 -0.02 0.01 0.02 0.01 -0.00 0.02 0.00 -0.00 0.01 -0.01 0.01 -0.01 0.02 -0.01 -0.00 0.00 0.00 0.15 0.06 0.02 0.11 0.05 0.02 0.22 -0.06 -0.07 -0.00 0.00 -0.00 0.21 0.11 0.02 0.73 -0.40 -0.23 -0.04 -0.04 0.03 -0.01 -0.01 0.01 -0.00 -0.06 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 -0.05 0.00 0.01 0.00 -0.00 -0.00 -0.01 0.03 0.01 -0.00 -0.02 -0.00 -0.03 0.01 0.01 0.06 -0.04 -0.02 0.19 -0.05 -0.05 0.15 0.01 -0.01 -0.01 0.01 -0.01 -0.06 0.12 0.08 -0.13 -0.08 -0.03 -0.11 -0.10 -0.04 -0.03 0.06 0.04 0.00 -0.00 0.00 0.02 -0.00 -0.00 0.00 -0.01 -0.00 -0.04 0.05 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.00 0.39 0.24 0.10 0.48 0.28 0.10 0.32 -0.05 -0.07 -0.01 0.01 -0.00 -0.16 -0.07 0.00 -0.33 0.19 0.11 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -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 -0.02 -0.00 0.00 -0.01 -0.03 -0.01 -0.17 -0.08 -0.00 0.01 -0.04 -0.01 -0.01 0.14 0.08 0.07 -0.05 -0.04 0.00 0.00 -0.00 0.02 -0.08 -0.05 -0.00 -0.08 -0.05 0.05 0.06 0.03 -0.09 0.06 0.05 -0.00 -0.00 0.00 0.02 0.00 -0.01 0.13 0.06 -0.00 -0.02 0.06 0.02 0.02 0.01 -0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 -0.02 0.01 -0.01 0.01 -0.02 0.01 -0.00 0.00 0.00 0.10 -0.02 -0.03 -0.16 -0.07 -0.02 0.23 -0.05 -0.06 0.00 -0.00 0.00 0.73 0.38 0.02 -0.25 0.12 0.07 0.02 0.03 -0.02 0.04 -0.00 -0.00 0.01 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 0.01 -0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 0.04 0.05 0.01 0.00 0.01 0.00 0.02 -0.01 -0.00 0.01 0.04 0.02 0.01 -0.04 -0.03 0.00 0.00 -0.00 0.01 -0.02 -0.01 -0.02 -0.03 -0.02 0.01 0.03 0.01 -0.01 0.02 0.02 -0.00 -0.00 0.00 0.06 -0.26 0.17 0.00 -0.03 -0.00 -0.07 -0.05 -0.03 -0.14 0.15 -0.09 0.08 0.18 -0.13 -0.03 -0.19 0.14 0.09 -0.18 0.12 -0.06 0.34 -0.24 -0.00 0.00 0.00 0.05 0.01 0.00 -0.04 -0.01 0.00 0.04 0.01 0.00 -0.00 -0.00 0.00 0.01 0.02 0.00 -0.13 0.08 0.04 0.22 -0.08 0.03 -0.21 -0.10 0.09 0.08 -0.47 0.32 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.02 -0.06 -0.01 -0.11 -0.10 -0.02 -0.01 -0.02 -0.00 -0.04 -0.19 -0.11 0.02 0.25 0.13 -0.00 -0.00 0.01 -0.01 0.09 0.05 0.13 0.16 0.08 -0.09 -0.14 -0.07 0.00 -0.12 -0.07 0.00 0.00 -0.00 -0.00 -0.04 0.02 0.08 0.09 0.01 0.03 0.09 0.01 0.00 0.03 -0.02 0.02 0.02 -0.02 -0.02 -0.03 0.02 -0.00 -0.02 0.01 0.00 0.04 -0.03 0.00 -0.00 -0.00 -0.27 -0.09 -0.02 0.18 0.02 -0.01 -0.12 -0.09 -0.05 0.00 0.00 -0.00 0.68 0.29 0.01 -0.07 0.01 0.01 0.05 0.01 -0.01 -0.00 -0.02 0.01 0.02 -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 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.00 0.01 0.00 -0.00 0.00 -0.03 0.05 0.02 0.01 0.01 0.00 -0.05 -0.03 -0.00 -0.02 0.02 0.01 0.18 -0.03 -0.04 -0.17 0.05 0.05 -0.01 0.01 -0.01 -0.25 0.06 0.06 -0.24 -0.07 -0.01 0.24 0.06 0.01 0.28 -0.06 -0.07 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.08 -0.09 -0.03 -0.01 -0.01 -0.00 0.02 0.00 -0.00 0.02 0.00 -0.00 -0.02 -0.01 0.01 -0.02 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.16 0.20 0.11 -0.23 -0.25 -0.12 -0.29 0.15 0.12 -0.01 0.00 -0.00 0.47 0.25 -0.00 0.11 -0.06 -0.04 0.02 0.02 -0.01 0.03 -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 -0.02 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.03 0.01 0.00 0.00 -0.00 0.02 0.03 0.01 0.00 0.01 0.00 -0.02 0.01 0.01 0.02 -0.02 -0.02 0.00 -0.00 0.00 0.03 -0.01 -0.01 0.02 -0.00 -0.00 -0.03 -0.00 0.00 -0.03 0.01 0.01 -0.00 0.00 -0.00 -0.27 -0.02 0.04 -0.02 -0.07 -0.01 0.04 -0.00 -0.01 0.39 -0.04 -0.00 0.36 0.10 -0.11 -0.33 -0.10 0.10 -0.35 0.05 0.00 0.16 0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.03 0.04 0.02 0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.11 -0.04 -0.00 0.08 -0.04 -0.01 0.21 0.23 -0.19 0.29 -0.20 0.11 0.18 0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 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 0.04 -0.13 -0.04 -0.13 -0.24 -0.04 0.04 -0.02 -0.01 -0.07 -0.05 -0.00 0.03 0.03 0.02 -0.06 -0.06 -0.02 -0.00 0.00 -0.00 -0.04 -0.01 -0.00 -0.06 -0.04 -0.02 0.07 0.05 0.02 0.05 0.01 0.00 -0.00 -0.00 0.00 -0.04 -0.07 0.04 -0.00 0.28 0.07 0.25 0.40 0.05 0.00 0.05 -0.03 -0.00 0.02 -0.01 -0.01 -0.03 0.02 0.02 -0.01 0.01 -0.00 0.03 -0.02 -0.00 0.00 0.00 0.08 0.05 0.02 -0.07 -0.04 -0.01 -0.01 0.04 0.02 -0.00 0.00 -0.00 -0.58 -0.37 -0.01 0.12 -0.16 -0.08 0.06 0.01 -0.01 -0.02 -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 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.07 -0.19 -0.05 0.06 0.12 0.02 0.02 -0.07 -0.02 0.07 -0.05 -0.02 0.02 -0.01 -0.01 -0.07 0.03 0.02 -0.00 0.00 -0.00 -0.04 0.01 0.01 -0.03 -0.01 -0.00 0.06 0.01 0.00 0.05 -0.02 -0.02 -0.00 -0.00 0.00 -0.02 0.03 -0.01 -0.09 0.38 0.10 -0.12 -0.20 -0.03 0.03 -0.03 0.02 0.04 0.00 -0.01 -0.02 0.00 -0.00 -0.04 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 0.01 0.02 0.01 -0.05 -0.06 -0.03 -0.02 0.01 -0.00 0.00 0.00 0.00 -0.12 -0.12 0.00 -0.67 0.39 0.22 -0.01 0.01 -0.00 0.02 -0.02 0.01 0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.00 -0.08 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.29 0.06 0.95 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.06 -0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.03 0.02 -0.55 0.68 0.47 -0.00 -0.01 -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 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 0.01 0.01 0.02 -0.02 -0.07 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.22 0.24 -0.16 -0.13 -0.27 0.21 0.84 0.06 -0.12 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.04 -0.04 0.03 -0.02 -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 -0.43 0.48 -0.30 0.25 0.52 -0.40 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.05 -0.06 -0.04 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.56 0.66 0.48 0.02 -0.03 -0.02 -0.05 -0.11 -0.06 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -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 -0.02 -0.04 0.03 -0.05 -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 0.36 -0.40 0.26 0.21 0.46 -0.35 0.51 0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.04 -0.07 -0.04 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.08 0.09 0.06 -0.00 0.00 0.00 0.42 0.79 0.43 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.06 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.44 0.84 0.30 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.06 -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 0.54 0.83 0.13 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 17 9 9 9 9 9 9 9 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 9 9 9 9 9 9 9 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 34.96885 18.99840 18.99840 18.99840 18.99840 18.99840 18.99840 18.99840 18.99840 15.99491 15.99491 15.99491 15.99491 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 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 492.01231 1.0 0.00158 -0.00217 -0.00156 0.99994 0.01075 0.00219 -0.01075 0.99994 asymmetric 1 0.02129 0.00157 0.00152 0.44368 0.03281 0.03170 667226.9 10.57 21.41 35.00 46.25 50.74 56.03 61.80 67.10 88.16 99.66 121.01 132.07 155.72 171.51 214.29 243.65 252.64 277.89 290.18 312.42 317.74 344.46 348.55 372.70 386.93 422.57 485.23 497.44 542.86 586.13 596.58 601.35 620.74 644.56 658.83 679.63 710.42 737.27 751.25 764.65 790.80 812.41 832.64 855.70 867.63 869.59 881.06 902.74 920.74 945.77 960.62 973.08 1014.39 1024.84 1067.70 1086.19 1095.51 1116.25 1118.83 1165.56 1178.04 1221.72 1240.05 1271.78 1279.14 1298.54 1303.56 1346.44 1405.00 1430.41 1435.69 1470.21 1486.77 1508.93 1542.01 1550.87 1582.05 1604.21 1653.36 1658.92 1682.26 1687.56 1693.62 1734.46 1775.87 1785.68 1796.89 1814.31 1824.49 1853.21 1877.00 1880.18 1919.06 1920.84 1999.06 2047.83 2127.46 2131.60 2132.56 2181.86 2201.37 2269.99 2316.54 2341.35 2355.82 2382.89 2403.90 2440.25 4520.40 4597.85 4601.94 4621.32 4621.35 4629.04 4679.06 4941.85 5159.43 0.254133 0.282458 0.283403 0.188778 -2322.978969 -2322.950644 -2322.949700 -2323.044324 177.245 103.827 199.153 0.000 0.000 0.000 0.889 2.981 44.467 0.889 2.981 37.785 175.468 97.865 116.900 1 0.593 1.987 8.623 2 0.593 1.986 7.222 3 0.593 1.985 6.245 4 0.594 1.983 5.693 5 0.594 1.982 5.509 6 0.594 1.981 5.312 7 0.595 1.980 5.118 8 0.595 1.979 4.955 9 0.597 1.973 4.416 10 0.598 1.969 4.174 11 0.601 1.960 3.793 12 0.602 1.955 3.621 13 0.606 1.943 3.300 14 0.609 1.933 3.113 15 0.618 1.904 2.686 16 0.625 1.880 2.443 17 0.628 1.872 2.375 18 0.635 1.849 2.197 19 0.639 1.837 2.118 20 0.646 1.815 1.983 21 0.648 1.809 1.952 22 0.657 1.780 1.807 23 0.658 1.776 1.786 24 0.668 1.747 1.668 25 0.673 1.730 1.603 26 0.688 1.685 1.453 27 0.718 1.601 1.225 28 0.724 1.584 1.186 29 0.748 1.518 1.050 30 0.772 1.454 0.936 31 0.778 1.438 0.910 32 0.781 1.431 0.899 33 0.792 1.402 0.854 34 0.807 1.365 0.802 35 0.816 1.343 0.772 36 0.829 1.311 0.731 37 0.849 1.264 0.674 38 0.868 1.222 0.628 39 0.877 1.201 0.605 40 0.886 1.180 0.584 41 0.905 1.140 0.545 42 0.920 1.108 0.515 43 0.935 1.077 0.488 44 0.952 1.043 0.459 45 0.961 1.025 0.444 46 0.963 1.022 0.442 47 0.972 1.006 0.429 0.147233e-86 -86.831994 -199.938055 0.115107e+31 30.061101 69.218243 0.664230e+14 13.822318 31.827064 0.100000e+01 0.000000 0.000000 0.428961e+09 8.632418 19.876877 0.403984e+08 7.606365 17.514302 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.2293 -1.3609 -2.2148 10.5545 -108.2994 -201.3816 -185.7508 7.3324 -19.9313 0.0894 56.8446 -36.2377 -20.6069 7.3324 -19.9313 0.0894 -901.9532 -1.2320 8.1829 64.2266 -103.6369 -14.1315 70.0347 -7.1957 11.8193 16.1859 -24079.1145 -2011.0137 -808.5765 543.6985 -958.5841 -100.6114 -26.1382 34.4461 -15.1158 -5995.0994 -5639.1593 -457.4321 -141.5053 -12.7822 2.2735 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2323.2331023 8.61E-9 7.41E-6 0.2541333 0.2824584 -2322.9506439 -2322.9496997 -2323.0443238 42.8931526,-25.7215421,-17.1716105,-0.5563671,14.5515466,3.5304597 C01 [X(C17H9Cl1F8N2O4)] -4.0078903 0.7955039 0.7394458 -0.2685279 0.3383494 0.0394045 0.4287978 -0.852441 -0.1103248 0.0674226 -0.1252088 -0.0784943 -0.5331151 0.0571499 0.0101042 -0.2737877 -1.2017018 0.1209584 0.1398208 0.1279067 -0.4309444 -0.5709112 -0.0978858 -0.2099036 -0.072356 -0.4806699 -0.2047975 0.0731 -0.2729582 -1.0714755 -0.4743428 0.0749811 0.0213488 -0.0423687 -1.1914916 0.1799491 0.0575498 0.0198609 -0.3512322 -0.4763533 0.2619672 -0.4097248 0.2010643 -0.612714 0.6262317 -0.3360846 0.6665456 -1.1138576 -0.8105701 -0.4494608 0.533737 -0.3609696 -0.57917 0.5157353 0.4500524 0.5054617 -0.8431468 -0.7717803 0.2714421 -0.1437741 0.3276639 -0.7904985 0.2281639 -0.2507245 0.2286457 -0.5219634 -0.502903 -0.091882 -0.0107142 -0.1440168 -0.9345123 -0.3296799 -0.108141 -0.3945634 -0.6351292 -0.6578924 -0.111604 0.3582833 -0.1221888 -0.4282484 0.1609815 0.3441306 0.1531469 -0.9780691 -2.3921582 -0.1344634 0.3923968 -0.2052166 -0.5698846 0.0416627 0.3395069 0.1109465 -0.714595 -1.8576749 -0.4487189 0.3291516 -0.3653481 -0.7744038 0.0853608 0.3580943 0.2145007 -0.7955658 -1.0807039 -0.4818823 0.0050843 0.1647386 -2.2017509 0.1486915 -0.059137 0.1138025 -0.5905924 -1.3610467 0.4796952 -0.1593318 0.0108285 -1.7393163 0.0945004 -0.2599338 0.1406232 -0.5415264 -2.5119364 0.566193 -0.1840053 0.8470492 -1.2169199 0.1210945 -0.2551682 0.1456566 -0.4338509 -2.5644574 -0.9653636 -0.1289111 -0.960822 -1.4660476 -0.0352277 -0.1065581 -0.0605138 -0.4186472 1.4312731 0.1141724 -0.0170085 0.0113788 -0.0645598 0.0476922 0.1353632 0.0195033 0.0190814 1.9998099 -0.3366164 0.1360408 -0.1332758 0.2327987 0.0410951 0.1231612 0.0295917 0.1642786 1.9735635 0.2280325 -0.1973196 0.5785172 1.9478313 -0.0226903 -0.8061285 0.0258671 2.071573 0.4371534 -0.4585017 -0.01165 -0.5994903 1.2123551 0.1473855 -0.0796874 0.2115563 0.0289032 0.0259198 -0.1746395 0.0117348 0.0665268 0.017345 0.044177 0.0320346 -0.0091101 -0.1098626 -0.5132737 0.134072 -0.0035198 0.3814734 -0.2924604 0.0192397 0.0225476 -0.0176915 -0.1775068 -0.419571 0.0857482 -0.0030204 -0.1951629 -0.0703184 0.0137533 -0.0210508 0.0116015 -0.1977516 1.2280316 0.1449248 -0.3808307 0.1619456 1.5847202 -0.3029524 -0.4996269 -0.314598 0.893621 -1.0321204 0.0121694 -0.1029932 -0.0357783 -0.258373 0.1348236 -0.0886846 0.1317119 -0.2839778 3.3631534 0.598078 0.1960709 -1.0631147 3.1339014 -0.3241192 0.3358227 -0.1935109 0.6057339 2.663626 0.0185949 0.3043745 0.8562306 2.685504 -0.0008107 0.3202281 -0.1062616 0.4842892 0.9380255 -0.3109219 0.4969908 0.1127827 0.6638142 -0.6736513 0.1919239 -0.7365544 1.198596 1.2082361 0.4638639 -0.514046 0.0355326 0.6169068 -0.6386368 -0.229421 -0.5925389 0.9580815 -0.4071984 0.2278632 -0.3366581 0.0122258 -0.2172847 0.0368538 -0.0719654 0.0523592 -0.2683823 -0.5364359 -0.2168154 0.2592482 -0.023108 -0.2091339 0.0176216 0.0001168 -0.0065661 -0.1722688 0.148361 0.030565 -0.0143217 0.043963 0.0533722 -0.2659868 -0.0247889 -0.2673682 0.2137261 2.9940988 0.1874987 -0.1842675 0.1864798 2.5028252 -0.0342522 0.1573304 0.0692694 2.3318228 0.0712964 -0.0388612 -0.0272548 -0.056013 0.068662 -0.036282 -0.0319984 -0.0242946 0.1884331 0.0805521 -0.0321454 -0.0125391 -0.0480827 0.0712634 -0.03634 -0.0148209 -0.0358436 0.2025919 0.1552704 0.011007 0.0108994 0.0345208 0.0743618 -0.0372575 0.0051035 -0.0323097 0.2042939 0.0199349 -0.0278354 -0.031405 0.00626 0.0543273 0.010947 0.060038 -0.0156526 0.0621025 0.5794984 0.1601297 0.004505 0.302307 0.3753137 0.0194928 0.0575075 -0.0138017 0.3898632 0.2390046 -0.0649934 -0.0124851 -0.0480741 0.3703281 -0.005097 -0.015182 0.0258695 0.3751553 0.0946234 -0.0383233 0.0383413 -0.0400628 0.160386 0.0818644 0.0273745 0.0900731 0.1022709 0.1134821 0.0129552 -0.0282984 0.0178624 0.158256 0.0916545 -0.0180042 0.097419 0.0874152 -0.0219416 0.0014616 -0.0237334 0.0010882 0.1676285 0.0281754 -0.0211234 0.027427 0.1470072 452.8038997|-9.6629554|345.4890887|11.5978486|-19.1927046|243.0511398 0.000002567 -0.000004054 -0.000007172 -0.000000152 -0.000017069 0.000003185 -0.000002190 0.000000555 -0.000008355 0.000003046 -0.000004844 -0.000001169 -0.000006435 0.000001584 -0.000009842 -0.000004129 0.000004288 -0.000000057 -0.000001599 0.000000401 0.000001883 -0.000002707 -0.000013208 -0.000000840 0.000001480 0.000004879 0.000001491 0.000008860 0.000001496 0.000014969 0.000015681 0.000006176 0.000001217 0.000006108 -0.000000380 0.000003421 -0.000004121 0.000003432 -0.000000672 0.000006653 0.000011490 -0.000008308 0.000016363 0.000009149 -0.000004093 -0.000023261 -0.000011133 -0.000008965 0.000001369 0.000010329 0.000004088 0.000018556 0.000020759 0.000007712 -0.000008540 0.000011777 0.000001747 0.000002944 -0.000002529 0.000005134 0.000010500 -0.000013433 -0.000006047 -0.000007473 -0.000005147 0.000001593 -0.000024022 0.000000844 -0.000005246 0.000017820 0.000000605 -0.000000993 -0.000012244 -0.000014584 0.000011875 -0.000015845 -0.000005779 -0.000003675 0.000001112 -0.000008999 0.000002626 -0.000002727 0.000004324 0.000001857 -0.000002311 0.000000240 -0.000005380 -0.000000342 0.000004342 0.000001448 0.000004285 0.000001428 -0.000000185 -0.000000609 0.000008129 0.000000082 0.000001795 -0.000004846 0.000003415 -0.000001070 0.000002976 -0.000005430 -0.000002422 -0.000002187 0.000003296 0.000001672 -0.000003363 0.000000703 -0.000001433 -0.000001736 0.000000722 0.000000382 -0.000001819 0.000007096 0.000000735 -0.000001896 -0.000003773 0.000001445 0.000005421 0.000001812 0.000000261 0.000002378 -0.000001170 483.6331255999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;8;9;14;15;10;11;12;13;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8371,-2.7875,.1336;4.0318,1.5188,-.3398;3.6546,-.346,-1.3965;5.5529,-1.6432,.1612;-6.9869,-1.4423,1.7774;-6.3799,1.3531,-1.9827;8.2747,-.4818,-.1014;7.6757,1.5906,.0938;8.1798,.7916,-1.863;3.2741,-.2607,.8268;6.3015,.1649,-.9722;-2.6816,2.4483,.1319;-4.5889,-1.2464,.2665;-2.2873,.1945,.3989;-4.4543,1.0344,.1072;1.8853,-.1071,.6794;-.8824,.1569,.4926;4.064,.1595,-.1979;1.0977,-1.2191,.3847;1.2883,1.1252,.8995;-.28,-1.0916,.2904;-.0916,1.268,.8078;5.5093,-.2711,.1048;-6.6105,-.0483,-.0938;-3.067,1.2862,.2121;-5.1332,-.1572,.1057;-7.4957,-.7383,.7399;-7.1952,.6795,-1.1326;-8.8674,-.7095,.5745;-8.5589,.7288,-1.352;-9.3939,.0282,-.4844;7.5926,.5096,-.7022;1.9106,1.9734,1.153;-.8864,-1.9579,.0566;-.5419,2.2303,.9904;5.8303,.137,1.0633;-2.7755,-.7002,.3855;-4.9889,1.8862,-.0187;-9.4995,-1.2529,1.2646;-8.9459,1.3011,-2.1849;-10.4658,.0572,-.6348; Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H9ClF8N2O4)] 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 0 0 0 0 0 0 0 483.6331255999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;8;9;14;15;10;11;12;13;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8371,-2.7875,.1336;4.0318,1.5188,-.3398;3.6546,-.346,-1.3965;5.5529,-1.6432,.1612;-6.9869,-1.4423,1.7774;-6.3799,1.3531,-1.9827;8.2747,-.4818,-.1014;7.6757,1.5906,.0938;8.1798,.7916,-1.863;3.2741,-.2607,.8268;6.3015,.1649,-.9722;-2.6816,2.4483,.1319;-4.5889,-1.2464,.2665;-2.2873,.1945,.3989;-4.4543,1.0344,.1072;1.8853,-.1071,.6794;-.8824,.1569,.4926;4.064,.1595,-.1979;1.0977,-1.2191,.3847;1.2883,1.1252,.8995;-.28,-1.0916,.2904;-.0916,1.268,.8078;5.5093,-.2711,.1048;-6.6105,-.0483,-.0938;-3.067,1.2862,.2121;-5.1332,-.1572,.1057;-7.4957,-.7383,.7399;-7.1952,.6795,-1.1326;-8.8674,-.7095,.5745;-8.5589,.7288,-1.352;-9.3939,.0282,-.4844;7.5926,.5096,-.7022;1.9106,1.9734,1.153;-.8864,-1.9579,.0566;-.5419,2.2303,.9904;5.8303,.137,1.0633;-2.7755,-.7002,.3855;-4.9889,1.8862,-.0187;-9.4995,-1.2529,1.2646;-8.9459,1.3011,-2.1849;-10.4658,.0572,-.6348; oldchk=opt-b3lyp-pople.chk #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 Novaluron CONF27 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 36 37 38 39 40 41 35 19 19 19 19 19 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 1 1 1 1 1 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 798 A 766 A 766 1241 798 123 123 3343.0605847278 41 41 41 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 -0.0436402929 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.856460 0.000000 3.406681 2.176311 0.000000 3.888074 3.544479 2.777116 0.000000 9.076053 11.604439 11.158787 12.645109 0.000000 9.441449 10.541769 10.194202 12.488555 4.724554 0.000000 6.842062 4.696971 4.800045 2.970861 15.406765 14.888302 0.000000 7.297798 3.670289 4.705295 3.868875 15.067318 14.210068 2.166022 0.000000 7.551550 4.478277 4.689202 4.114165 15.756653 14.570962 2.175775 2.172965 0.000000 2.988291 2.258763 2.257211 2.747213 10.372451 10.183125 5.090803 4.830999 5.692843 0.000000 5.465364 2.717522 2.728924 2.261434 13.664781 12.776968 2.251605 2.248828 2.171232 3.547234 0.000000 6.915997 6.793784 7.091648 9.194937 6.031587 4.398705 11.343668 10.392750 11.166628 6.579592 9.334302 0.000000 6.609483 9.073572 8.457639 10.150028 2.841114 3.876088 12.891479 12.589544 13.104450 7.944247 11.051092 4.160086 0.000000 5.096366 6.498450 6.230716 8.056138 5.163947 4.874811 10.595376 10.064877 10.725291 5.596313 8.697593 2.303475 2.718672 0.000000 7.361300 8.511638 8.361904 10.359326 3.916350 2.859606 12.820636 12.142698 12.789088 7.869092 10.844768 2.267622 2.290314 2.342320 0.000000 2.735849 2.879224 2.738090 4.009918 9.039056 8.805214 6.447806 6.062450 6.847799 1.405003 4.722812 5.261710 6.586590 4.192829 6.466884 0.000000 4.024140 5.166926 4.940267 6.690507 6.439977 6.146539 9.198516 8.686483 9.384831 4.190752 7.331750 2.935545 3.969642 1.408473 3.698222 2.786527 0.000000 3.708545 1.367162 1.363670 2.365447 11.339748 10.662272 4.260334 3.895826 4.484650 1.360329 2.367735 7.130906 8.778591 6.379312 8.568518 2.363777 4.994346 0.000000 1.752024 4.077980 3.236179 4.480863 8.206760 8.254398 7.231069 7.158770 7.697450 2.418742 5.553023 5.272217 5.687876 3.668326 5.998334 1.394161 2.413672 3.322419 0.000000 4.024497 3.036020 3.610431 5.137642 8.708757 8.195128 7.238301 6.454741 7.432021 2.422645 5.436685 4.254375 6.369170 3.728470 5.797715 1.386798 2.411487 3.137056 2.407662 0.000000 2.717084 5.079697 4.345460 5.860320 6.878729 6.953545 8.585327 8.397947 8.930386 3.689118 6.818322 4.280579 4.311693 2.386429 4.688086 2.410238 1.400905 4.546851 1.386829 2.782968 0.000000 4.541088 4.287496 4.636650 6.383868 7.472003 6.880120 8.595551 7.806711 8.704989 3.696674 6.727404 2.925322 5.180756 2.477963 4.424712 2.411546 1.399752 4.416958 2.789119 1.390363 2.423037 0.000000 4.451749 2.363183 2.387311 1.373968 12.661930 12.179805 2.781050 2.856414 3.483289 2.348938 1.406282 8.630512 10.146423 7.815972 10.048739 3.672932 6.417731 1.538163 4.520940 4.516364 5.850099 5.850931 0.000000 8.883459 10.759851 10.351735 12.270109 2.363530 2.363313 14.891460 14.381064 14.919373 9.929596 12.943615 4.660501 2.377420 4.357979 2.421138 8.531086 5.761661 10.676988 7.811276 8.047041 6.427356 6.711255 12.123442 0.000000 6.375794 7.123981 7.101534 9.104156 5.026024 3.974552 11.482896 10.747592 11.447292 6.555884 9.509412 1.226913 2.955197 1.354470 1.413878 5.165701 2.475145 7.231053 4.863222 4.412143 3.664339 3.034432 8.717162 3.798822 0.000000 7.450088 9.327610 8.917297 10.789025 2.807585 2.862967 13.413383 12.927543 13.491157 8.438760 11.489926 3.577632 1.228226 2.882533 1.371423 7.042068 4.279888 9.207621 6.326906 6.596243 4.945769 5.285961 10.643085 1.494668 2.522691 0.000000 9.574296 11.795901 11.359932 13.092683 1.353069 3.609980 15.794858 15.362647 15.963597 10.780688 13.932348 5.805143 2.988627 5.302285 3.576729 9.402384 6.678174 11.632340 8.614171 8.980923 7.238292 7.671369 13.028850 1.398132 4.898045 2.514236 0.000000 9.757308 11.286199 10.901400 13.022365 3.607404 1.356948 15.547636 14.949139 15.392745 10.692463 13.507503 5.010038 3.529799 5.164158 3.029147 9.292868 6.539540 11.309873 8.641724 8.734883 7.278842 7.387294 12.799957 1.396667 4.383906 2.546607 2.367853 0.000000 10.913205 13.122121 12.681411 14.456358 2.349508 4.120848 17.156882 16.709089 17.285857 12.152364 15.272617 6.959274 4.323070 6.644257 4.768115 10.770049 8.032258 12.983521 9.979936 10.325217 8.600569 8.998814 14.391022 2.444862 6.144829 3.803821 1.381943 2.763961 0.000000 11.074655 12.656028 12.260860 14.389543 4.120438 2.352869 16.923354 16.321621 16.746644 12.072541 14.876021 6.300972 4.720420 6.533379 4.367032 10.672733 7.915718 12.688343 10.003070 10.109152 8.634343 8.755042 14.178754 2.446111 5.737503 3.826947 2.767498 1.382153 2.423857 0.000000 11.595019 13.508952 13.085724 15.053763 3.615478 3.617283 17.680067 17.150656 17.644194 12.738913 15.703599 7.161841 5.027599 7.163249 5.075652 11.339873 8.568336 13.461558 10.601180 10.827204 9.215046 9.473063 14.917824 2.811728 6.488276 4.305365 2.385316 2.382965 1.393785 1.393082 0.000000 6.685391 3.718753 4.089158 3.088720 14.917089 14.056314 1.345010 1.345035 1.331139 4.645476 1.363257 10.488668 12.345396 9.945981 12.085416 5.904410 8.566035 3.581590 6.808266 6.533583 8.094838 7.867801 2.366585 14.227012 10.726828 12.768789 15.208292 14.795009 16.554333 16.166057 16.994671 0.000000 4.869375 2.633379 3.862800 5.227825 9.551042 8.885299 6.935657 5.874071 7.056640 2.637623 5.202674 4.728173 7.307231 4.621127 6.518179 2.133860 3.396572 3.122916 3.382757 1.082116 3.864879 2.150715 4.368904 8.845912 5.112077 7.433088 9.798050 9.476975 11.121910 10.836724 11.586879 6.153832 0.000000 2.848029 6.036031 5.032987 6.447780 6.359524 6.730547 9.280560 9.268330 9.666461 4.558838 7.565111 4.758467 3.776067 2.590906 4.656898 3.390546 2.159293 5.390199 2.142486 3.865929 1.082974 3.406270 6.614558 6.036105 3.911994 4.613081 6.755533 6.940571 8.094644 8.250504 8.753007 8.863235 4.947789 0.000000 5.618844 4.816033 5.472229 7.268941 7.459597 6.609920 9.288646 8.291029 9.288682 4.559977 7.412837 2.315761 5.384167 2.745986 4.185332 3.383937 2.159344 5.187910 3.866936 2.139901 3.404945 1.077969 6.607405 6.572322 2.805899 5.250026 7.565095 7.153931 8.839067 8.486145 9.240259 8.484990 2.471213 4.304859 0.000000 5.036101 2.667000 3.319202 2.014903 12.933848 12.642958 2.777475 2.541319 3.809474 2.597742 2.089490 8.869094 10.540720 8.144875 10.367812 3.971117 6.736925 2.170468 4.969538 4.651089 6.280316 6.034361 1.090046 12.495816 9.011444 11.009129 13.358583 13.220406 14.730121 14.602506 15.303015 2.522181 4.329518 7.107421 6.707575 0.000000 5.069171 7.196494 6.681911 8.384614 4.497124 4.776544 11.063068 10.703261 11.282728 6.081567 9.218704 3.159999 1.897552 1.019342 2.429887 4.707587 2.080836 6.917954 3.907858 4.484524 2.527825 3.354892 8.300662 3.919366 2.015101 2.435500 4.733601 4.872516 6.094798 6.205519 6.714902 10.494938 5.449457 2.293261 3.733968 8.672943 0.000000 8.274085 9.033886 9.032839 11.118368 4.277465 2.465075 13.473561 12.668522 13.342213 8.579096 11.460650 2.379586 3.170879 3.214806 1.013514 7.191317 4.485001 9.217842 6.844893 6.389509 5.580025 5.004844 10.718272 2.525377 2.026596 2.052236 3.707756 2.750404 4.704455 3.982788 4.803437 12.675013 6.998790 5.622620 4.573036 11.012949 3.428058 0.000000 11.495769 13.905149 13.451245 15.097823 2.571395 5.202740 17.843272 17.448298 18.069864 12.819550 16.021443 7.840028 5.011071 7.406841 5.659124 11.457286 8.765743 13.715039 10.633767 11.052892 9.272246 9.750490 15.085538 3.412146 6.995182 4.648499 2.134345 3.845817 1.082181 3.414407 2.170548 17.294913 11.857991 8.725963 9.614940 15.393990 6.803714 5.643248 0.000000 11.762861 13.110033 12.732205 14.979589 5.202287 2.574556 17.437575 16.779566 17.136326 12.682191 15.337769 6.776881 5.610983 7.227617 5.049745 11.291709 8.573125 13.210196 10.669078 10.690391 9.324714 9.346443 14.719649 3.412914 6.348872 4.680849 3.849288 2.135142 3.415080 1.082139 2.170849 16.623688 11.377919 8.977869 9.031843 15.173732 6.977512 4.548967 4.327600 0.000000 12.650788 14.574030 14.146687 16.128278 4.491045 4.493435 18.755769 18.220685 18.700390 13.821007 16.771041 8.179164 6.086845 8.244713 6.135420 12.421861 9.649950 14.536668 11.678292 11.901814 10.292001 10.543700 15.995532 3.894484 7.547837 5.388006 3.368091 3.366244 2.145911 2.145089 1.082757 18.064120 12.650751 9.813431 10.288192 16.384459 7.794500 5.806958 2.501495 2.502001 0.000000 C17H9ClF8N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483.6331255999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;8;9;14;15;10;11;12;13;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9565,2.6948,.6567;4.1493,-1.5291,-.3105;3.7992,-.0992,1.2923;5.6679,1.6343,.1897;-6.9034,1.9061,-1.1475;-6.2253,-1.9381,1.514;8.3915,.461,.0127;7.7831,-1.444,-.8195;8.3301,-1.3072,1.279;3.3721,.5261,-.8342;6.4353,-.4374,.6729;-2.5749,-2.2879,-.915;-4.4749,1.2495,.1727;-2.1803,-.0648,-.4589;-4.343,-.9628,-.4051;1.9863,.3277,-.7148;-.7776,.0065,-.5646;4.1821,-.1951,-.013;1.2079,1.2848,-.0653;1.3816,-.7729,-1.3032;-.1679,1.1282,.012;.0035,-.9432,-1.2334;5.6219,.3154,-.1927;-6.4917,-.0094,.1746;-2.9588,-1.1624,-.6132;-5.0186,.1635,-.0103;-7.3922,.9064,-.3778;-7.0565,-1.0324,.9395;-8.7603,.8207,-.2019;-8.4155,-1.1546,1.1599;-9.2665,-.2178,.5778;7.7195,-.6729,.2807;1.9962,-1.4938,-1.8263;-.7669,1.8726,.5217;-.453,-1.7992,-1.7034;5.9217,.2349,-1.2376;-2.6658,.777,-.1513;-4.8771,-1.8126,-.5459;-9.4052,1.5529,-.6699;-8.7865,-1.9638,1.7751;-10.3351,-.2976,.7332; 0.4436801 0.0328135 0.0317018 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= 766 RedAO= T EigKep= 1.02D-06 NBF= 766 NBsUse= 765 1.00D-06 EigRej= 4.77D-07 NBFU= 765 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= 707 707 707 707 707 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2323.23310226977 -2323.23310226980 -0.000000000035 -2323.23310227 2 2.315965669172e+03 -1.216832438598e+04 4.186087400649e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323332639 LenY= 11322695037 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. PT553.100S 2024-08-23T18:49:43.000 -101.56902 -24.74454 -24.74143 -24.74080 -24.72466 -24.72219 -24.71371 -24.71312 -24.71051 -19.22056 -19.20268 -19.13820 -19.12087 -14.38084 -14.36957 -10.50561 -10.42854 -10.35865 -10.33797 -10.32775 -10.28956 -10.28875 -10.26199 -10.25736 -10.24691 -10.22139 -10.20335 -10.20027 -10.19834 -10.19476 -10.19436 -10.19166 -9.48362 -7.24836 -7.23845 -7.23793 -1.36229 -1.30792 -1.26847 -1.26281 -1.25810 -1.25236 -1.25038 -1.23772 -1.13485 -1.12062 -1.09858 -1.07610 -0.97293 -0.95228 -0.90920 -0.89437 -0.85535 -0.82820 -0.80076 -0.78184 -0.77560 -0.76049 -0.73356 -0.70567 -0.69047 -0.66453 -0.65381 -0.65134 -0.64644 -0.64333 -0.64110 -0.63850 -0.61187 -0.60454 -0.59739 -0.59129 -0.58373 -0.57584 -0.55702 -0.55400 -0.54480 -0.53426 -0.51766 -0.51106 -0.50660 -0.50401 -0.50398 -0.49975 -0.49896 -0.48859 -0.48593 -0.48336 -0.48094 -0.47106 -0.46955 -0.46734 -0.46567 -0.46200 -0.45950 -0.45868 -0.45066 -0.44828 -0.44402 -0.44359 -0.44093 -0.43387 -0.42559 -0.41577 -0.41050 -0.40635 -0.39976 -0.39756 -0.38968 -0.38795 -0.38024 -0.37744 -0.36542 -0.35617 -0.33182 -0.32575 -0.31959 -0.31169 -0.30371 -0.28157 -0.26989 -0.26982 -0.24749 -0.07293 -0.03769 -0.03670 -0.02635 -0.00996 -0.00503 -0.00157 0.00536 0.01639 0.01858 0.02207 0.02770 0.02937 0.03266 0.03743 0.04113 0.04400 0.04495 0.04707 0.05181 0.05688 0.05910 0.06369 0.06559 0.06690 0.06867 0.07146 0.07679 0.07830 0.08206 0.08711 0.08948 0.09354 0.09425 0.09955 0.10403 0.10681 0.10975 0.11064 0.11398 0.11444 0.11740 0.11916 0.12349 0.12936 0.13043 0.13332 0.13604 0.14022 0.14368 0.14558 0.14620 0.14937 0.15005 0.15335 0.15560 0.15767 0.15977 0.16344 0.16529 0.16796 0.16985 0.17293 0.17783 0.17896 0.18042 0.18156 0.18423 0.18526 0.18659 0.19196 0.19494 0.19637 0.19932 0.20140 0.20496 0.20744 0.20994 0.21251 0.21340 0.21532 0.21885 0.22001 0.22416 0.22659 0.23008 0.23392 0.23485 0.23621 0.23984 0.24216 0.24477 0.24711 0.25273 0.25294 0.25532 0.25725 0.25955 0.26077 0.26411 0.26617 0.26910 0.26965 0.27195 0.27538 0.27600 0.28038 0.28288 0.28533 0.28924 0.29083 0.29290 0.29613 0.29685 0.30034 0.30146 0.30413 0.30824 0.31004 0.31344 0.31614 0.32026 0.32631 0.32954 0.33348 0.33507 0.33633 0.34089 0.34218 0.34350 0.34598 0.34848 0.35116 0.35272 0.35590 0.35873 0.36282 0.36614 0.36706 0.37257 0.37403 0.37664 0.37819 0.38127 0.38427 0.38802 0.39127 0.39500 0.39698 0.39836 0.40588 0.41088 0.41473 0.42079 0.42291 0.42763 0.43387 0.43945 0.44228 0.44765 0.45021 0.46062 0.46248 0.46784 0.47011 0.47553 0.48559 0.48721 0.49418 0.49854 0.50615 0.51451 0.51742 0.52382 0.52604 0.53478 0.53750 0.54152 0.54416 0.55311 0.55448 0.56988 0.57160 0.57221 0.58046 0.58502 0.59157 0.59373 0.59757 0.60223 0.61116 0.61494 0.61719 0.62520 0.62994 0.63118 0.63701 0.64364 0.64866 0.65477 0.65893 0.66447 0.67653 0.67780 0.68263 0.68440 0.69718 0.69862 0.70339 0.70754 0.71105 0.71447 0.71778 0.72272 0.73125 0.73235 0.73829 0.74201 0.74706 0.75257 0.75992 0.76117 0.77721 0.78298 0.79020 0.79394 0.81223 0.82109 0.82124 0.83028 0.83890 0.84198 0.84681 0.85132 0.85772 0.86704 0.87355 0.87770 0.88974 0.89553 0.90273 0.90831 0.91587 0.92605 0.92938 0.93217 0.94303 0.95231 0.96349 0.96719 0.97822 0.98354 0.99027 1.00370 1.00431 1.01139 1.01195 1.02033 1.02615 1.03143 1.03438 1.03895 1.04340 1.05111 1.05653 1.06671 1.06857 1.08461 1.09652 1.10384 1.11147 1.11483 1.13390 1.13816 1.15342 1.16024 1.16225 1.17753 1.18890 1.18973 1.19402 1.20361 1.21163 1.21806 1.23030 1.24091 1.24776 1.25948 1.26336 1.27890 1.28088 1.28436 1.29207 1.29723 1.30637 1.31827 1.32618 1.32898 1.33959 1.34959 1.35530 1.36580 1.38102 1.38454 1.39371 1.40112 1.40916 1.41742 1.42195 1.43005 1.43061 1.43240 1.43327 1.43546 1.45186 1.45735 1.46457 1.47250 1.47450 1.47805 1.48729 1.49318 1.49984 1.50692 1.51032 1.51597 1.52484 1.53303 1.53510 1.53887 1.54620 1.55178 1.55671 1.56061 1.56395 1.56702 1.57175 1.58695 1.58911 1.59444 1.59706 1.61071 1.62107 1.63014 1.64420 1.64565 1.65822 1.67197 1.68053 1.68488 1.69446 1.69674 1.69962 1.71371 1.73089 1.73637 1.74350 1.74887 1.75065 1.77491 1.78065 1.78490 1.79654 1.79957 1.81221 1.82369 1.83694 1.84689 1.85252 1.86053 1.87450 1.87713 1.89115 1.89341 1.90048 1.90862 1.91431 1.92596 1.92738 1.93669 1.94979 1.95534 1.96101 1.96401 1.97056 1.97253 1.98595 1.98996 1.99876 2.00023 2.00418 2.01775 2.02672 2.04081 2.04799 2.05818 2.08114 2.09528 2.10832 2.13223 2.13578 2.14917 2.15009 2.16633 2.18934 2.20131 2.21474 2.22442 2.23300 2.25437 2.25700 2.26314 2.28368 2.29995 2.30867 2.31648 2.32232 2.35740 2.36686 2.38636 2.42592 2.44458 2.44953 2.45540 2.46130 2.47793 2.52046 2.53432 2.56376 2.58598 2.60919 2.62811 2.64166 2.66953 2.68255 2.69056 2.69356 2.71222 2.71964 2.72490 2.73523 2.74550 2.74929 2.75802 2.76098 2.76386 2.76947 2.77558 2.78163 2.78653 2.79052 2.80075 2.81358 2.82330 2.82620 2.83875 2.84430 2.84929 2.86570 2.86801 2.87472 2.88155 2.90300 2.90441 2.91483 2.92239 2.93114 2.94092 2.94574 2.95656 2.98684 3.00670 3.03850 3.06724 3.06945 3.07292 3.08043 3.08853 3.09949 3.13265 3.15015 3.15740 3.17498 3.18532 3.19007 3.20147 3.22488 3.26000 3.29415 3.31256 3.31915 3.33483 3.33708 3.34213 3.36756 3.37596 3.39146 3.44491 3.49560 3.52271 3.54141 3.55311 3.56474 3.61340 3.61914 3.62722 3.66515 3.68230 3.69654 3.70153 3.71378 3.72039 3.72210 3.74197 3.74767 3.75600 3.75956 3.76882 3.77629 3.77733 3.77795 3.78410 3.79057 3.79676 3.81766 3.83079 3.84090 3.85034 3.85761 3.87234 3.89317 3.90039 3.91555 3.91769 3.92307 3.94652 3.95904 3.96199 3.97975 4.00214 4.00444 4.02790 4.04487 4.07706 4.08358 4.09674 4.10262 4.10472 4.11075 4.12194 4.15824 4.16218 4.20291 4.22211 4.26087 4.28086 4.51059 4.68582 4.70924 4.81197 4.82771 4.83120 4.83930 4.86406 4.88145 4.89178 4.91194 4.92034 4.94290 5.06193 5.06540 5.07437 5.16259 5.17065 5.25591 5.31312 5.32888 5.38884 5.66667 5.74438 5.78301 5.83085 6.26331 6.28699 6.31046 6.31551 6.32670 6.33474 6.33827 6.34409 6.36890 6.37621 6.37984 6.42198 6.46019 6.46768 6.46876 6.47557 6.50829 6.57340 6.64641 6.71089 6.71116 6.74021 6.75537 6.77353 9.81272 23.44986 23.50360 23.54330 23.56124 23.68163 23.82919 23.84518 23.84767 23.90662 23.93528 23.94978 24.02678 24.03391 24.06981 24.07156 24.16212 24.16971 25.86676 26.24043 26.70430 35.58224 35.64431 49.86979 49.92350 49.99810 50.02164 66.72309 66.73587 66.76250 66.77741 66.78650 66.79135 66.79565 66.82363 215.81163 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl F F F F F F F F O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H 0.315404 -0.112643 -0.089602 -0.140221 -0.178040 -0.170016 -0.141238 -0.139014 -0.126461 0.012103 -0.230053 -0.469187 -0.396702 -0.242865 -0.229630 -1.366648 -0.121165 -0.172189 1.386094 -0.440258 -0.361785 0.227728 0.027027 2.227228 0.505295 -0.268714 -1.040766 -1.245130 0.308330 0.312602 -0.404775 0.592798 0.182506 0.188657 0.187448 0.285061 0.376909 0.391343 0.183605 0.183623 0.193339 -0.00000 -10.2293 -1.3609 -2.2148 10.5545 -108.2994 -201.3816 -185.7508 7.3325 -19.9313 0.0894 56.8446 -36.2377 -20.6069 7.3325 -19.9313 0.0894 -901.9531 -1.2320 8.1829 64.2266 -103.6369 -14.1315 70.0347 -7.1957 11.8193 16.1859 -24079.1155 -2011.0137 -808.5765 543.6986 -958.5841 -100.6114 -26.1382 34.4461 -15.1158 -5995.0994 -5639.1594 -457.4321 -141.5053 -12.7822 2.2735 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction NovaluronCONF27 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2323.2331023 RMSD=2.857e-09 Dipole=-4.0078905,0.7955048,0.7394458 Quadrupole=42.8931491,-25.7215394,-17.1716097,-0.5563687,14.5515471,3.5304605 PG=C01 [X(C17H9Cl1F8N2O4)] 0 1.8370730438 -2.7874690909 0.1335583585 0 4.0317765219 1.5188485577 -0.3398400976 0 3.654638743 -0.3459788485 -1.3964928477 0 5.5528554784 -1.6432135335 0.1611750027 0 -6.986929712 -1.4422983902 1.7774054433 0 -6.3798651725 1.3530803296 -1.9827459492 0 8.2746597545 -0.4818018041 -0.1013528976 0 7.6756508548 1.5905761129 0.0938160454 0 8.1797819791 0.7915803784 -1.8630268155 0 3.2740606875 -0.260730239 0.826769231 0 6.3015293826 0.1648519035 -0.9721701601 0 -2.6815779525 2.4482551335 0.1319329958 0 -4.5888661257 -1.2463977123 0.2664976343 0 -2.2872675575 0.1945361066 0.3988930159 0 -4.4542957859 1.0344050615 0.1072246531 0 1.8852806541 -0.1070626976 0.6794226961 0 -0.8824166528 0.1568810525 0.4925532755 0 4.0639695742 0.1594543658 -0.1979181294 0 1.0977158857 -1.2190757835 0.3847154198 0 1.2883179522 1.1251808878 0.8994660717 0 -0.2800180619 -1.0916268286 0.2903697709 0 -0.0916476074 1.2680110379 0.8077982296 0 5.5092790206 -0.2710933772 0.104825343 0 -6.6104883765 -0.0483364375 -0.0938066293 0 -3.066979546 1.2862082871 0.2121074329 0 -5.1331960918 -0.157187655 0.1056715763 0 -7.4956925445 -0.7383328522 0.7399141825 0 -7.195213777 0.6794791817 -1.1325843332 0 -8.86739431 -0.709485393 0.5744810183 0 -8.5589462634 0.7287554162 -1.3520196119 0 -9.3938986482 0.0281708048 -0.4844297679 0 7.5925574653 0.509557383 -0.7021818499 0 1.9105542316 1.9734376767 1.1529587353 0 -0.8863894232 -1.9579487701 0.0566345327 0 -0.5418951111 2.2302711485 0.9904149365 0 5.8302598864 0.1369746746 1.0632892507 0 -2.7755352324 -0.7001550132 0.3854615135 0 -4.9889219631 1.8861921145 -0.0186524411 0 -9.4995358051 -1.2529154015 1.2645515904 0 -8.9459433698 1.3010647741 -2.1849187961 0 -10.4657721348 0.0571902281 -0.6347875564 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H9ClF8N2O4)] 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 0 0 0 0 0 0 0 483.6331255999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;8;9;14;15;10;11;12;13;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8371,-2.7875,.1336;4.0318,1.5188,-.3398;3.6546,-.346,-1.3965;5.5529,-1.6432,.1612;-6.9869,-1.4423,1.7774;-6.3799,1.3531,-1.9827;8.2747,-.4818,-.1014;7.6757,1.5906,.0938;8.1798,.7916,-1.863;3.2741,-.2607,.8268;6.3015,.1649,-.9722;-2.6816,2.4483,.1319;-4.5889,-1.2464,.2665;-2.2873,.1945,.3989;-4.4543,1.0344,.1072;1.8853,-.1071,.6794;-.8824,.1569,.4926;4.064,.1595,-.1979;1.0977,-1.2191,.3847;1.2883,1.1252,.8995;-.28,-1.0916,.2904;-.0916,1.268,.8078;5.5093,-.2711,.1048;-6.6105,-.0483,-.0938;-3.067,1.2862,.2121;-5.1332,-.1572,.1057;-7.4957,-.7383,.7399;-7.1952,.6795,-1.1326;-8.8674,-.7095,.5745;-8.5589,.7288,-1.352;-9.3939,.0282,-.4844;7.5926,.5096,-.7022;1.9106,1.9734,1.153;-.8864,-1.9579,.0566;-.5419,2.2303,.9904;5.8303,.137,1.0633;-2.7755,-.7002,.3855;-4.9889,1.8862,-.0187;-9.4995,-1.2529,1.2646;-8.9459,1.3011,-2.1849;-10.4658,.0572,-.6348; oldchk=opt-b3lyp-pople.chk #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 Novaluron CONF27 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 36 37 38 39 40 41 35 19 19 19 19 19 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 1 1 1 1 1 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 798 A 766 A 766 1241 798 123 123 3343.0605847278 41 41 41 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 -0.0436402929 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.856460 0.000000 3.406681 2.176311 0.000000 3.888074 3.544479 2.777116 0.000000 9.076053 11.604439 11.158787 12.645109 0.000000 9.441449 10.541769 10.194202 12.488555 4.724554 0.000000 6.842062 4.696971 4.800045 2.970861 15.406765 14.888302 0.000000 7.297798 3.670289 4.705295 3.868875 15.067318 14.210068 2.166022 0.000000 7.551550 4.478277 4.689202 4.114165 15.756653 14.570962 2.175775 2.172965 0.000000 2.988291 2.258763 2.257211 2.747213 10.372451 10.183125 5.090803 4.830999 5.692843 0.000000 5.465364 2.717522 2.728924 2.261434 13.664781 12.776968 2.251605 2.248828 2.171232 3.547234 0.000000 6.915997 6.793784 7.091648 9.194937 6.031587 4.398705 11.343668 10.392750 11.166628 6.579592 9.334302 0.000000 6.609483 9.073572 8.457639 10.150028 2.841114 3.876088 12.891479 12.589544 13.104450 7.944247 11.051092 4.160086 0.000000 5.096366 6.498450 6.230716 8.056138 5.163947 4.874811 10.595376 10.064877 10.725291 5.596313 8.697593 2.303475 2.718672 0.000000 7.361300 8.511638 8.361904 10.359326 3.916350 2.859606 12.820636 12.142698 12.789088 7.869092 10.844768 2.267622 2.290314 2.342320 0.000000 2.735849 2.879224 2.738090 4.009918 9.039056 8.805214 6.447806 6.062450 6.847799 1.405003 4.722812 5.261710 6.586590 4.192829 6.466884 0.000000 4.024140 5.166926 4.940267 6.690507 6.439977 6.146539 9.198516 8.686483 9.384831 4.190752 7.331750 2.935545 3.969642 1.408473 3.698222 2.786527 0.000000 3.708545 1.367162 1.363670 2.365447 11.339748 10.662272 4.260334 3.895826 4.484650 1.360329 2.367735 7.130906 8.778591 6.379312 8.568518 2.363777 4.994346 0.000000 1.752024 4.077980 3.236179 4.480863 8.206760 8.254398 7.231069 7.158770 7.697450 2.418742 5.553023 5.272217 5.687876 3.668326 5.998334 1.394161 2.413672 3.322419 0.000000 4.024497 3.036020 3.610431 5.137642 8.708757 8.195128 7.238301 6.454741 7.432021 2.422645 5.436685 4.254375 6.369170 3.728470 5.797715 1.386798 2.411487 3.137056 2.407662 0.000000 2.717084 5.079697 4.345460 5.860320 6.878729 6.953545 8.585327 8.397947 8.930386 3.689118 6.818322 4.280579 4.311693 2.386429 4.688086 2.410238 1.400905 4.546851 1.386829 2.782968 0.000000 4.541088 4.287496 4.636650 6.383868 7.472003 6.880120 8.595551 7.806711 8.704989 3.696674 6.727404 2.925322 5.180756 2.477963 4.424712 2.411546 1.399752 4.416958 2.789119 1.390363 2.423037 0.000000 4.451749 2.363183 2.387311 1.373968 12.661930 12.179805 2.781050 2.856414 3.483289 2.348938 1.406282 8.630512 10.146423 7.815972 10.048739 3.672932 6.417731 1.538163 4.520940 4.516364 5.850099 5.850931 0.000000 8.883459 10.759851 10.351735 12.270109 2.363530 2.363313 14.891460 14.381064 14.919373 9.929596 12.943615 4.660501 2.377420 4.357979 2.421138 8.531086 5.761661 10.676988 7.811276 8.047041 6.427356 6.711255 12.123442 0.000000 6.375794 7.123981 7.101534 9.104156 5.026024 3.974552 11.482896 10.747592 11.447292 6.555884 9.509412 1.226913 2.955197 1.354470 1.413878 5.165701 2.475145 7.231053 4.863222 4.412143 3.664339 3.034432 8.717162 3.798822 0.000000 7.450088 9.327610 8.917297 10.789025 2.807585 2.862967 13.413383 12.927543 13.491157 8.438760 11.489926 3.577632 1.228226 2.882533 1.371423 7.042068 4.279888 9.207621 6.326906 6.596243 4.945769 5.285961 10.643085 1.494668 2.522691 0.000000 9.574296 11.795901 11.359932 13.092683 1.353069 3.609980 15.794858 15.362647 15.963597 10.780688 13.932348 5.805143 2.988627 5.302285 3.576729 9.402384 6.678174 11.632340 8.614171 8.980923 7.238292 7.671369 13.028850 1.398132 4.898045 2.514236 0.000000 9.757308 11.286199 10.901400 13.022365 3.607404 1.356948 15.547636 14.949139 15.392745 10.692463 13.507503 5.010038 3.529799 5.164158 3.029147 9.292868 6.539540 11.309873 8.641724 8.734883 7.278842 7.387294 12.799957 1.396667 4.383906 2.546607 2.367853 0.000000 10.913205 13.122121 12.681411 14.456358 2.349508 4.120848 17.156882 16.709089 17.285857 12.152364 15.272617 6.959274 4.323070 6.644257 4.768115 10.770049 8.032258 12.983521 9.979936 10.325217 8.600569 8.998814 14.391022 2.444862 6.144829 3.803821 1.381943 2.763961 0.000000 11.074655 12.656028 12.260860 14.389543 4.120438 2.352869 16.923354 16.321621 16.746644 12.072541 14.876021 6.300972 4.720420 6.533379 4.367032 10.672733 7.915718 12.688343 10.003070 10.109152 8.634343 8.755042 14.178754 2.446111 5.737503 3.826947 2.767498 1.382153 2.423857 0.000000 11.595019 13.508952 13.085724 15.053763 3.615478 3.617283 17.680067 17.150656 17.644194 12.738913 15.703599 7.161841 5.027599 7.163249 5.075652 11.339873 8.568336 13.461558 10.601180 10.827204 9.215046 9.473063 14.917824 2.811728 6.488276 4.305365 2.385316 2.382965 1.393785 1.393082 0.000000 6.685391 3.718753 4.089158 3.088720 14.917089 14.056314 1.345010 1.345035 1.331139 4.645476 1.363257 10.488668 12.345396 9.945981 12.085416 5.904410 8.566035 3.581590 6.808266 6.533583 8.094838 7.867801 2.366585 14.227012 10.726828 12.768789 15.208292 14.795009 16.554333 16.166057 16.994671 0.000000 4.869375 2.633379 3.862800 5.227825 9.551042 8.885299 6.935657 5.874071 7.056640 2.637623 5.202674 4.728173 7.307231 4.621127 6.518179 2.133860 3.396572 3.122916 3.382757 1.082116 3.864879 2.150715 4.368904 8.845912 5.112077 7.433088 9.798050 9.476975 11.121910 10.836724 11.586879 6.153832 0.000000 2.848029 6.036031 5.032987 6.447780 6.359524 6.730547 9.280560 9.268330 9.666461 4.558838 7.565111 4.758467 3.776067 2.590906 4.656898 3.390546 2.159293 5.390199 2.142486 3.865929 1.082974 3.406270 6.614558 6.036105 3.911994 4.613081 6.755533 6.940571 8.094644 8.250504 8.753007 8.863235 4.947789 0.000000 5.618844 4.816033 5.472229 7.268941 7.459597 6.609920 9.288646 8.291029 9.288682 4.559977 7.412837 2.315761 5.384167 2.745986 4.185332 3.383937 2.159344 5.187910 3.866936 2.139901 3.404945 1.077969 6.607405 6.572322 2.805899 5.250026 7.565095 7.153931 8.839067 8.486145 9.240259 8.484990 2.471213 4.304859 0.000000 5.036101 2.667000 3.319202 2.014903 12.933848 12.642958 2.777475 2.541319 3.809474 2.597742 2.089490 8.869094 10.540720 8.144875 10.367812 3.971117 6.736925 2.170468 4.969538 4.651089 6.280316 6.034361 1.090046 12.495816 9.011444 11.009129 13.358583 13.220406 14.730121 14.602506 15.303015 2.522181 4.329518 7.107421 6.707575 0.000000 5.069171 7.196494 6.681911 8.384614 4.497124 4.776544 11.063068 10.703261 11.282728 6.081567 9.218704 3.159999 1.897552 1.019342 2.429887 4.707587 2.080836 6.917954 3.907858 4.484524 2.527825 3.354892 8.300662 3.919366 2.015101 2.435500 4.733601 4.872516 6.094798 6.205519 6.714902 10.494938 5.449457 2.293261 3.733968 8.672943 0.000000 8.274085 9.033886 9.032839 11.118368 4.277465 2.465075 13.473561 12.668522 13.342213 8.579096 11.460650 2.379586 3.170879 3.214806 1.013514 7.191317 4.485001 9.217842 6.844893 6.389509 5.580025 5.004844 10.718272 2.525377 2.026596 2.052236 3.707756 2.750404 4.704455 3.982788 4.803437 12.675013 6.998790 5.622620 4.573036 11.012949 3.428058 0.000000 11.495769 13.905149 13.451245 15.097823 2.571395 5.202740 17.843272 17.448298 18.069864 12.819550 16.021443 7.840028 5.011071 7.406841 5.659124 11.457286 8.765743 13.715039 10.633767 11.052892 9.272246 9.750490 15.085538 3.412146 6.995182 4.648499 2.134345 3.845817 1.082181 3.414407 2.170548 17.294913 11.857991 8.725963 9.614940 15.393990 6.803714 5.643248 0.000000 11.762861 13.110033 12.732205 14.979589 5.202287 2.574556 17.437575 16.779566 17.136326 12.682191 15.337769 6.776881 5.610983 7.227617 5.049745 11.291709 8.573125 13.210196 10.669078 10.690391 9.324714 9.346443 14.719649 3.412914 6.348872 4.680849 3.849288 2.135142 3.415080 1.082139 2.170849 16.623688 11.377919 8.977869 9.031843 15.173732 6.977512 4.548967 4.327600 0.000000 12.650788 14.574030 14.146687 16.128278 4.491045 4.493435 18.755769 18.220685 18.700390 13.821007 16.771041 8.179164 6.086845 8.244713 6.135420 12.421861 9.649950 14.536668 11.678292 11.901814 10.292001 10.543700 15.995532 3.894484 7.547837 5.388006 3.368091 3.366244 2.145911 2.145089 1.082757 18.064120 12.650751 9.813431 10.288192 16.384459 7.794500 5.806958 2.501495 2.502001 0.000000 C17H9ClF8N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483.6331255999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;8;9;14;15;10;11;12;13;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9565,2.6948,.6567;4.1493,-1.5291,-.3105;3.7992,-.0992,1.2923;5.6679,1.6343,.1897;-6.9034,1.9061,-1.1475;-6.2253,-1.9381,1.514;8.3915,.461,.0127;7.7831,-1.444,-.8195;8.3301,-1.3072,1.279;3.3721,.5261,-.8342;6.4353,-.4374,.6729;-2.5749,-2.2879,-.915;-4.4749,1.2495,.1727;-2.1803,-.0648,-.4589;-4.343,-.9628,-.4051;1.9863,.3277,-.7148;-.7776,.0065,-.5646;4.1821,-.1951,-.013;1.2079,1.2848,-.0653;1.3816,-.7729,-1.3032;-.1679,1.1282,.012;.0035,-.9432,-1.2334;5.6219,.3154,-.1927;-6.4917,-.0094,.1746;-2.9588,-1.1624,-.6132;-5.0186,.1635,-.0103;-7.3922,.9064,-.3778;-7.0565,-1.0324,.9395;-8.7603,.8207,-.2019;-8.4155,-1.1546,1.1599;-9.2665,-.2178,.5778;7.7195,-.6729,.2807;1.9962,-1.4938,-1.8263;-.7669,1.8726,.5217;-.453,-1.7992,-1.7034;5.9217,.2349,-1.2376;-2.6658,.777,-.1513;-4.8771,-1.8126,-.5459;-9.4052,1.5529,-.6699;-8.7865,-1.9638,1.7751;-10.3351,-.2976,.7332; 0.4436801 0.0328135 0.0317018 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= 766 RedAO= T EigKep= 1.02D-06 NBF= 766 NBsUse= 765 1.00D-06 EigRej= 4.77D-07 NBFU= 765 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= 707 707 707 707 707 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2323.23310226977 -2323.23310227 1 2.315965668605e+03 -1.216832438557e+04 4.186087400800e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323332639 LenY= 11322695037 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.2209 293.74 0.3285 0.000 123 124 0.70046 -2323.07798888 2 Singlet-A 4.6377 267.34 0.0280 0.000 120 127 -0.17465 121 124 -0.11221 122 124 0.67132 3 Singlet-A 4.7251 262.39 0.0059 0.000 121 124 0.49578 121 126 -0.18118 123 125 0.38400 123 126 -0.22556 4 Singlet-A 4.8941 253.34 0.1244 0.000 117 124 -0.22066 118 124 0.10670 119 124 -0.35131 120 124 0.52818 5 Singlet-A 5.0478 245.62 0.0929 0.000 119 124 -0.19830 120 124 -0.12394 121 124 0.44502 121 126 0.16061 123 125 -0.41344 123 126 0.13182 6 Singlet-A 5.1603 240.27 0.2341 0.000 117 124 0.12205 119 124 0.47806 120 124 0.35155 121 124 0.19615 123 126 0.24537 7 Singlet-A 5.2652 235.48 0.1378 0.000 119 124 -0.15759 120 124 -0.16905 121 125 0.14733 123 125 0.31315 123 126 0.54838 8 Singlet-A 5.6021 221.32 0.0177 0.000 116 124 0.11817 117 124 0.58266 119 124 -0.20340 119 126 0.13455 120 124 0.14351 9 Singlet-A 5.6101 221.00 0.0013 0.000 120 127 -0.11292 122 125 0.12839 122 126 0.16408 123 127 0.64079 10 Singlet-A 5.6925 217.80 0.0010 0.000 122 126 0.12728 123 128 0.39316 123 129 0.51125 123 130 -0.10381 123 131 0.11063 PT16828.500S 2024-08-23T19:24:54.000 -101.56902 -24.74454 -24.74143 -24.74080 -24.72466 -24.72219 -24.71371 -24.71312 -24.71051 -19.22056 -19.20268 -19.13820 -19.12087 -14.38084 -14.36957 -10.50561 -10.42854 -10.35865 -10.33797 -10.32775 -10.28956 -10.28875 -10.26199 -10.25736 -10.24691 -10.22139 -10.20335 -10.20027 -10.19834 -10.19476 -10.19436 -10.19166 -9.48362 -7.24836 -7.23845 -7.23793 -1.36229 -1.30792 -1.26847 -1.26281 -1.25810 -1.25236 -1.25038 -1.23772 -1.13485 -1.12062 -1.09858 -1.07610 -0.97293 -0.95228 -0.90920 -0.89437 -0.85535 -0.82820 -0.80076 -0.78184 -0.77560 -0.76049 -0.73356 -0.70567 -0.69047 -0.66453 -0.65381 -0.65134 -0.64644 -0.64333 -0.64110 -0.63850 -0.61187 -0.60454 -0.59739 -0.59129 -0.58373 -0.57584 -0.55702 -0.55400 -0.54480 -0.53426 -0.51766 -0.51106 -0.50660 -0.50401 -0.50398 -0.49975 -0.49896 -0.48859 -0.48593 -0.48336 -0.48094 -0.47106 -0.46955 -0.46734 -0.46567 -0.46200 -0.45950 -0.45868 -0.45066 -0.44828 -0.44402 -0.44359 -0.44093 -0.43387 -0.42559 -0.41577 -0.41050 -0.40635 -0.39976 -0.39756 -0.38968 -0.38795 -0.38024 -0.37744 -0.36542 -0.35617 -0.33182 -0.32575 -0.31959 -0.31169 -0.30371 -0.28157 -0.26989 -0.26982 -0.24749 -0.07293 -0.03769 -0.03670 -0.02635 -0.00996 -0.00503 -0.00157 0.00536 0.01639 0.01858 0.02207 0.02770 0.02937 0.03266 0.03743 0.04113 0.04400 0.04495 0.04707 0.05181 0.05688 0.05910 0.06369 0.06559 0.06690 0.06867 0.07146 0.07679 0.07830 0.08206 0.08711 0.08948 0.09354 0.09425 0.09955 0.10403 0.10681 0.10975 0.11064 0.11398 0.11444 0.11740 0.11916 0.12349 0.12936 0.13043 0.13332 0.13604 0.14022 0.14368 0.14558 0.14620 0.14937 0.15005 0.15335 0.15560 0.15767 0.15977 0.16344 0.16529 0.16796 0.16985 0.17293 0.17783 0.17896 0.18042 0.18156 0.18423 0.18526 0.18659 0.19196 0.19494 0.19637 0.19932 0.20140 0.20496 0.20744 0.20994 0.21251 0.21340 0.21532 0.21885 0.22001 0.22416 0.22659 0.23008 0.23392 0.23485 0.23621 0.23984 0.24216 0.24477 0.24711 0.25273 0.25294 0.25532 0.25725 0.25955 0.26077 0.26411 0.26617 0.26910 0.26965 0.27195 0.27538 0.27600 0.28038 0.28288 0.28533 0.28924 0.29083 0.29290 0.29613 0.29685 0.30034 0.30146 0.30413 0.30824 0.31004 0.31344 0.31614 0.32026 0.32631 0.32954 0.33348 0.33507 0.33633 0.34089 0.34218 0.34350 0.34598 0.34848 0.35116 0.35272 0.35590 0.35873 0.36282 0.36614 0.36706 0.37257 0.37403 0.37664 0.37819 0.38127 0.38427 0.38802 0.39127 0.39500 0.39698 0.39836 0.40588 0.41088 0.41473 0.42079 0.42291 0.42763 0.43387 0.43945 0.44228 0.44765 0.45021 0.46062 0.46248 0.46784 0.47011 0.47553 0.48559 0.48721 0.49418 0.49854 0.50615 0.51451 0.51742 0.52382 0.52604 0.53478 0.53750 0.54152 0.54416 0.55311 0.55448 0.56988 0.57160 0.57221 0.58046 0.58502 0.59157 0.59373 0.59757 0.60223 0.61116 0.61494 0.61719 0.62520 0.62994 0.63118 0.63701 0.64364 0.64866 0.65477 0.65893 0.66447 0.67653 0.67780 0.68263 0.68440 0.69718 0.69862 0.70339 0.70754 0.71105 0.71447 0.71778 0.72272 0.73125 0.73235 0.73829 0.74201 0.74706 0.75257 0.75992 0.76117 0.77721 0.78298 0.79020 0.79394 0.81223 0.82109 0.82124 0.83028 0.83890 0.84198 0.84681 0.85132 0.85772 0.86704 0.87355 0.87770 0.88974 0.89553 0.90273 0.90831 0.91587 0.92605 0.92938 0.93217 0.94303 0.95231 0.96349 0.96719 0.97822 0.98354 0.99027 1.00370 1.00431 1.01139 1.01195 1.02033 1.02615 1.03143 1.03438 1.03895 1.04340 1.05111 1.05653 1.06671 1.06857 1.08461 1.09652 1.10384 1.11147 1.11483 1.13390 1.13816 1.15342 1.16024 1.16225 1.17753 1.18890 1.18973 1.19402 1.20361 1.21163 1.21806 1.23030 1.24091 1.24776 1.25948 1.26336 1.27890 1.28088 1.28436 1.29207 1.29723 1.30637 1.31827 1.32618 1.32898 1.33959 1.34959 1.35530 1.36580 1.38102 1.38454 1.39371 1.40112 1.40916 1.41742 1.42195 1.43005 1.43061 1.43240 1.43327 1.43546 1.45186 1.45735 1.46457 1.47250 1.47450 1.47805 1.48729 1.49318 1.49984 1.50692 1.51032 1.51597 1.52484 1.53303 1.53510 1.53887 1.54620 1.55178 1.55671 1.56061 1.56395 1.56702 1.57175 1.58695 1.58911 1.59444 1.59706 1.61071 1.62107 1.63014 1.64420 1.64565 1.65822 1.67197 1.68053 1.68488 1.69446 1.69674 1.69962 1.71371 1.73089 1.73637 1.74350 1.74887 1.75065 1.77491 1.78065 1.78490 1.79654 1.79957 1.81221 1.82369 1.83694 1.84689 1.85252 1.86053 1.87450 1.87713 1.89115 1.89341 1.90048 1.90862 1.91431 1.92596 1.92738 1.93669 1.94979 1.95534 1.96101 1.96401 1.97056 1.97253 1.98595 1.98996 1.99876 2.00023 2.00418 2.01775 2.02672 2.04081 2.04799 2.05818 2.08114 2.09528 2.10832 2.13223 2.13578 2.14917 2.15009 2.16633 2.18934 2.20131 2.21474 2.22442 2.23300 2.25437 2.25700 2.26314 2.28368 2.29995 2.30867 2.31648 2.32232 2.35740 2.36686 2.38636 2.42592 2.44458 2.44953 2.45540 2.46130 2.47793 2.52046 2.53432 2.56376 2.58598 2.60919 2.62811 2.64166 2.66953 2.68255 2.69056 2.69356 2.71222 2.71964 2.72490 2.73523 2.74550 2.74929 2.75802 2.76098 2.76386 2.76947 2.77558 2.78163 2.78653 2.79052 2.80075 2.81358 2.82330 2.82620 2.83875 2.84430 2.84929 2.86570 2.86801 2.87472 2.88155 2.90300 2.90441 2.91483 2.92239 2.93114 2.94092 2.94574 2.95656 2.98684 3.00670 3.03850 3.06724 3.06945 3.07292 3.08043 3.08853 3.09949 3.13265 3.15015 3.15740 3.17498 3.18532 3.19007 3.20147 3.22488 3.26000 3.29415 3.31256 3.31915 3.33483 3.33708 3.34213 3.36756 3.37596 3.39146 3.44491 3.49560 3.52271 3.54141 3.55311 3.56474 3.61340 3.61914 3.62722 3.66515 3.68230 3.69654 3.70153 3.71378 3.72039 3.72210 3.74197 3.74767 3.75600 3.75956 3.76882 3.77629 3.77733 3.77795 3.78410 3.79057 3.79676 3.81766 3.83079 3.84090 3.85034 3.85761 3.87234 3.89317 3.90039 3.91555 3.91769 3.92307 3.94652 3.95904 3.96199 3.97975 4.00214 4.00444 4.02790 4.04487 4.07706 4.08358 4.09674 4.10262 4.10472 4.11075 4.12194 4.15824 4.16218 4.20291 4.22211 4.26087 4.28086 4.51059 4.68582 4.70924 4.81197 4.82771 4.83120 4.83930 4.86406 4.88145 4.89178 4.91194 4.92034 4.94290 5.06193 5.06540 5.07437 5.16259 5.17065 5.25591 5.31312 5.32888 5.38884 5.66667 5.74438 5.78301 5.83085 6.26331 6.28699 6.31046 6.31551 6.32670 6.33474 6.33827 6.34409 6.36890 6.37621 6.37984 6.42198 6.46019 6.46768 6.46876 6.47557 6.50829 6.57340 6.64641 6.71089 6.71116 6.74021 6.75537 6.77353 9.81272 23.44986 23.50360 23.54330 23.56124 23.68163 23.82919 23.84518 23.84767 23.90662 23.93528 23.94978 24.02678 24.03391 24.06981 24.07156 24.16212 24.16971 25.86676 26.24043 26.70430 35.58224 35.64431 49.86979 49.92350 49.99810 50.02164 66.72309 66.73587 66.76250 66.77741 66.78650 66.79135 66.79565 66.82363 215.81163 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl F F F F F F F F O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H 0.315404 -0.112643 -0.089602 -0.140221 -0.178040 -0.170016 -0.141238 -0.139014 -0.126461 0.012103 -0.230053 -0.469187 -0.396702 -0.242865 -0.229630 -1.366648 -0.121165 -0.172189 1.386094 -0.440258 -0.361785 0.227728 0.027027 2.227228 0.505295 -0.268714 -1.040766 -1.245130 0.308330 0.312602 -0.404775 0.592798 0.182506 0.188657 0.187448 0.285061 0.376909 0.391343 0.183605 0.183623 0.193339 -0.00000 -10.2293 -1.3610 -2.2148 10.5545 -108.2994 -201.3816 -185.7508 7.3325 -19.9313 0.0895 56.8445 -36.2377 -20.6069 7.3325 -19.9313 0.0895 -901.9530 -1.2320 8.1829 64.2266 -103.6370 -14.1315 70.0347 -7.1957 11.8193 16.1859 -24079.1164 -2011.0136 -808.5765 543.6987 -958.5841 -100.6114 -26.1381 34.4461 -15.1158 -5995.0994 -5639.1594 -457.4321 -141.5053 -12.7822 2.2735 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA ALCAMI 2024-08-23T00:00:00.000 0 Electronic spectrum Novaluron CONF27 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2323.2331023 RMSD=5.242e-09 PG=C01 [X(C17H9Cl1F8N2O4)] 0 1.8370730438 -2.7874690909 0.1335583585 0 4.0317765219 1.5188485577 -0.3398400976 0 3.654638743 -0.3459788485 -1.3964928477 0 5.5528554784 -1.6432135335 0.1611750027 0 -6.986929712 -1.4422983902 1.7774054433 0 -6.3798651725 1.3530803296 -1.9827459492 0 8.2746597545 -0.4818018041 -0.1013528976 0 7.6756508548 1.5905761129 0.0938160454 0 8.1797819791 0.7915803784 -1.8630268155 0 3.2740606875 -0.260730239 0.826769231 0 6.3015293826 0.1648519035 -0.9721701601 0 -2.6815779525 2.4482551335 0.1319329958 0 -4.5888661257 -1.2463977123 0.2664976343 0 -2.2872675575 0.1945361066 0.3988930159 0 -4.4542957859 1.0344050615 0.1072246531 0 1.8852806541 -0.1070626976 0.6794226961 0 -0.8824166528 0.1568810525 0.4925532755 0 4.0639695742 0.1594543658 -0.1979181294 0 1.0977158857 -1.2190757835 0.3847154198 0 1.2883179522 1.1251808878 0.8994660717 0 -0.2800180619 -1.0916268286 0.2903697709 0 -0.0916476074 1.2680110379 0.8077982296 0 5.5092790206 -0.2710933772 0.104825343 0 -6.6104883765 -0.0483364375 -0.0938066293 0 -3.066979546 1.2862082871 0.2121074329 0 -5.1331960918 -0.157187655 0.1056715763 0 -7.4956925445 -0.7383328522 0.7399141825 0 -7.195213777 0.6794791817 -1.1325843332 0 -8.86739431 -0.709485393 0.5744810183 0 -8.5589462634 0.7287554162 -1.3520196119 0 -9.3938986482 0.0281708048 -0.4844297679 0 7.5925574653 0.509557383 -0.7021818499 0 1.9105542316 1.9734376767 1.1529587353 0 -0.8863894232 -1.9579487701 0.0566345327 0 -0.5418951111 2.2302711485 0.9904149365 0 5.8302598864 0.1369746746 1.0632892507 0 -2.7755352324 -0.7001550132 0.3854615135 0 -4.9889219631 1.8861921145 -0.0186524411 0 -9.4995358051 -1.2529154015 1.2645515904 0 -8.9459433698 1.3010647741 -2.1849187961 0 -10.4657721348 0.0571902281 -0.6347875564 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H9ClF8N2O4)] 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 0 0 0 0 0 0 0 483.6331255999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;8;9;14;15;10;11;12;13;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8371,-2.7875,.1336;4.0318,1.5188,-.3398;3.6546,-.346,-1.3965;5.5529,-1.6432,.1612;-6.9869,-1.4423,1.7774;-6.3799,1.3531,-1.9827;8.2747,-.4818,-.1014;7.6757,1.5906,.0938;8.1798,.7916,-1.863;3.2741,-.2607,.8268;6.3015,.1649,-.9722;-2.6816,2.4483,.1319;-4.5889,-1.2464,.2665;-2.2873,.1945,.3989;-4.4543,1.0344,.1072;1.8853,-.1071,.6794;-.8824,.1569,.4926;4.064,.1595,-.1979;1.0977,-1.2191,.3847;1.2883,1.1252,.8995;-.28,-1.0916,.2904;-.0916,1.268,.8078;5.5093,-.2711,.1048;-6.6105,-.0483,-.0938;-3.067,1.2862,.2121;-5.1332,-.1572,.1057;-7.4957,-.7383,.7399;-7.1952,.6795,-1.1326;-8.8674,-.7095,.5745;-8.5589,.7288,-1.352;-9.3939,.0282,-.4844;7.5926,.5096,-.7022;1.9106,1.9734,1.153;-.8864,-1.9579,.0566;-.5419,2.2303,.9904;5.8303,.137,1.0633;-2.7755,-.7002,.3855;-4.9889,1.8862,-.0187;-9.4995,-1.2529,1.2646;-8.9459,1.3011,-2.1849;-10.4658,.0572,-.6348; oldchk=opt-b3lyp-pople.chk #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 Novaluron CONF27 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 36 37 38 39 40 41 35 19 19 19 19 19 19 19 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 1 1 1 1 1 1 1 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1529 A 1337 A 1337 1972 1529 123 123 3343.0605847278 41 41 41 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 -0.0436402929 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.856460 0.000000 3.406681 2.176311 0.000000 3.888074 3.544479 2.777116 0.000000 9.076053 11.604439 11.158787 12.645109 0.000000 9.441449 10.541769 10.194202 12.488555 4.724554 0.000000 6.842062 4.696971 4.800045 2.970861 15.406765 14.888302 0.000000 7.297798 3.670289 4.705295 3.868875 15.067318 14.210068 2.166022 0.000000 7.551550 4.478277 4.689202 4.114165 15.756653 14.570962 2.175775 2.172965 0.000000 2.988291 2.258763 2.257211 2.747213 10.372451 10.183125 5.090803 4.830999 5.692843 0.000000 5.465364 2.717522 2.728924 2.261434 13.664781 12.776968 2.251605 2.248828 2.171232 3.547234 0.000000 6.915997 6.793784 7.091648 9.194937 6.031587 4.398705 11.343668 10.392750 11.166628 6.579592 9.334302 0.000000 6.609483 9.073572 8.457639 10.150028 2.841114 3.876088 12.891479 12.589544 13.104450 7.944247 11.051092 4.160086 0.000000 5.096366 6.498450 6.230716 8.056138 5.163947 4.874811 10.595376 10.064877 10.725291 5.596313 8.697593 2.303475 2.718672 0.000000 7.361300 8.511638 8.361904 10.359326 3.916350 2.859606 12.820636 12.142698 12.789088 7.869092 10.844768 2.267622 2.290314 2.342320 0.000000 2.735849 2.879224 2.738090 4.009918 9.039056 8.805214 6.447806 6.062450 6.847799 1.405003 4.722812 5.261710 6.586590 4.192829 6.466884 0.000000 4.024140 5.166926 4.940267 6.690507 6.439977 6.146539 9.198516 8.686483 9.384831 4.190752 7.331750 2.935545 3.969642 1.408473 3.698222 2.786527 0.000000 3.708545 1.367162 1.363670 2.365447 11.339748 10.662272 4.260334 3.895826 4.484650 1.360329 2.367735 7.130906 8.778591 6.379312 8.568518 2.363777 4.994346 0.000000 1.752024 4.077980 3.236179 4.480863 8.206760 8.254398 7.231069 7.158770 7.697450 2.418742 5.553023 5.272217 5.687876 3.668326 5.998334 1.394161 2.413672 3.322419 0.000000 4.024497 3.036020 3.610431 5.137642 8.708757 8.195128 7.238301 6.454741 7.432021 2.422645 5.436685 4.254375 6.369170 3.728470 5.797715 1.386798 2.411487 3.137056 2.407662 0.000000 2.717084 5.079697 4.345460 5.860320 6.878729 6.953545 8.585327 8.397947 8.930386 3.689118 6.818322 4.280579 4.311693 2.386429 4.688086 2.410238 1.400905 4.546851 1.386829 2.782968 0.000000 4.541088 4.287496 4.636650 6.383868 7.472003 6.880120 8.595551 7.806711 8.704989 3.696674 6.727404 2.925322 5.180756 2.477963 4.424712 2.411546 1.399752 4.416958 2.789119 1.390363 2.423037 0.000000 4.451749 2.363183 2.387311 1.373968 12.661930 12.179805 2.781050 2.856414 3.483289 2.348938 1.406282 8.630512 10.146423 7.815972 10.048739 3.672932 6.417731 1.538163 4.520940 4.516364 5.850099 5.850931 0.000000 8.883459 10.759851 10.351735 12.270109 2.363530 2.363313 14.891460 14.381064 14.919373 9.929596 12.943615 4.660501 2.377420 4.357979 2.421138 8.531086 5.761661 10.676988 7.811276 8.047041 6.427356 6.711255 12.123442 0.000000 6.375794 7.123981 7.101534 9.104156 5.026024 3.974552 11.482896 10.747592 11.447292 6.555884 9.509412 1.226913 2.955197 1.354470 1.413878 5.165701 2.475145 7.231053 4.863222 4.412143 3.664339 3.034432 8.717162 3.798822 0.000000 7.450088 9.327610 8.917297 10.789025 2.807585 2.862967 13.413383 12.927543 13.491157 8.438760 11.489926 3.577632 1.228226 2.882533 1.371423 7.042068 4.279888 9.207621 6.326906 6.596243 4.945769 5.285961 10.643085 1.494668 2.522691 0.000000 9.574296 11.795901 11.359932 13.092683 1.353069 3.609980 15.794858 15.362647 15.963597 10.780688 13.932348 5.805143 2.988627 5.302285 3.576729 9.402384 6.678174 11.632340 8.614171 8.980923 7.238292 7.671369 13.028850 1.398132 4.898045 2.514236 0.000000 9.757308 11.286199 10.901400 13.022365 3.607404 1.356948 15.547636 14.949139 15.392745 10.692463 13.507503 5.010038 3.529799 5.164158 3.029147 9.292868 6.539540 11.309873 8.641724 8.734883 7.278842 7.387294 12.799957 1.396667 4.383906 2.546607 2.367853 0.000000 10.913205 13.122121 12.681411 14.456358 2.349508 4.120848 17.156882 16.709089 17.285857 12.152364 15.272617 6.959274 4.323070 6.644257 4.768115 10.770049 8.032258 12.983521 9.979936 10.325217 8.600569 8.998814 14.391022 2.444862 6.144829 3.803821 1.381943 2.763961 0.000000 11.074655 12.656028 12.260860 14.389543 4.120438 2.352869 16.923354 16.321621 16.746644 12.072541 14.876021 6.300972 4.720420 6.533379 4.367032 10.672733 7.915718 12.688343 10.003070 10.109152 8.634343 8.755042 14.178754 2.446111 5.737503 3.826947 2.767498 1.382153 2.423857 0.000000 11.595019 13.508952 13.085724 15.053763 3.615478 3.617283 17.680067 17.150656 17.644194 12.738913 15.703599 7.161841 5.027599 7.163249 5.075652 11.339873 8.568336 13.461558 10.601180 10.827204 9.215046 9.473063 14.917824 2.811728 6.488276 4.305365 2.385316 2.382965 1.393785 1.393082 0.000000 6.685391 3.718753 4.089158 3.088720 14.917089 14.056314 1.345010 1.345035 1.331139 4.645476 1.363257 10.488668 12.345396 9.945981 12.085416 5.904410 8.566035 3.581590 6.808266 6.533583 8.094838 7.867801 2.366585 14.227012 10.726828 12.768789 15.208292 14.795009 16.554333 16.166057 16.994671 0.000000 4.869375 2.633379 3.862800 5.227825 9.551042 8.885299 6.935657 5.874071 7.056640 2.637623 5.202674 4.728173 7.307231 4.621127 6.518179 2.133860 3.396572 3.122916 3.382757 1.082116 3.864879 2.150715 4.368904 8.845912 5.112077 7.433088 9.798050 9.476975 11.121910 10.836724 11.586879 6.153832 0.000000 2.848029 6.036031 5.032987 6.447780 6.359524 6.730547 9.280560 9.268330 9.666461 4.558838 7.565111 4.758467 3.776067 2.590906 4.656898 3.390546 2.159293 5.390199 2.142486 3.865929 1.082974 3.406270 6.614558 6.036105 3.911994 4.613081 6.755533 6.940571 8.094644 8.250504 8.753007 8.863235 4.947789 0.000000 5.618844 4.816033 5.472229 7.268941 7.459597 6.609920 9.288646 8.291029 9.288682 4.559977 7.412837 2.315761 5.384167 2.745986 4.185332 3.383937 2.159344 5.187910 3.866936 2.139901 3.404945 1.077969 6.607405 6.572322 2.805899 5.250026 7.565095 7.153931 8.839067 8.486145 9.240259 8.484990 2.471213 4.304859 0.000000 5.036101 2.667000 3.319202 2.014903 12.933848 12.642958 2.777475 2.541319 3.809474 2.597742 2.089490 8.869094 10.540720 8.144875 10.367812 3.971117 6.736925 2.170468 4.969538 4.651089 6.280316 6.034361 1.090046 12.495816 9.011444 11.009129 13.358583 13.220406 14.730121 14.602506 15.303015 2.522181 4.329518 7.107421 6.707575 0.000000 5.069171 7.196494 6.681911 8.384614 4.497124 4.776544 11.063068 10.703261 11.282728 6.081567 9.218704 3.159999 1.897552 1.019342 2.429887 4.707587 2.080836 6.917954 3.907858 4.484524 2.527825 3.354892 8.300662 3.919366 2.015101 2.435500 4.733601 4.872516 6.094798 6.205519 6.714902 10.494938 5.449457 2.293261 3.733968 8.672943 0.000000 8.274085 9.033886 9.032839 11.118368 4.277465 2.465075 13.473561 12.668522 13.342213 8.579096 11.460650 2.379586 3.170879 3.214806 1.013514 7.191317 4.485001 9.217842 6.844893 6.389509 5.580025 5.004844 10.718272 2.525377 2.026596 2.052236 3.707756 2.750404 4.704455 3.982788 4.803437 12.675013 6.998790 5.622620 4.573036 11.012949 3.428058 0.000000 11.495769 13.905149 13.451245 15.097823 2.571395 5.202740 17.843272 17.448298 18.069864 12.819550 16.021443 7.840028 5.011071 7.406841 5.659124 11.457286 8.765743 13.715039 10.633767 11.052892 9.272246 9.750490 15.085538 3.412146 6.995182 4.648499 2.134345 3.845817 1.082181 3.414407 2.170548 17.294913 11.857991 8.725963 9.614940 15.393990 6.803714 5.643248 0.000000 11.762861 13.110033 12.732205 14.979589 5.202287 2.574556 17.437575 16.779566 17.136326 12.682191 15.337769 6.776881 5.610983 7.227617 5.049745 11.291709 8.573125 13.210196 10.669078 10.690391 9.324714 9.346443 14.719649 3.412914 6.348872 4.680849 3.849288 2.135142 3.415080 1.082139 2.170849 16.623688 11.377919 8.977869 9.031843 15.173732 6.977512 4.548967 4.327600 0.000000 12.650788 14.574030 14.146687 16.128278 4.491045 4.493435 18.755769 18.220685 18.700390 13.821007 16.771041 8.179164 6.086845 8.244713 6.135420 12.421861 9.649950 14.536668 11.678292 11.901814 10.292001 10.543700 15.995532 3.894484 7.547837 5.388006 3.368091 3.366244 2.145911 2.145089 1.082757 18.064120 12.650751 9.813431 10.288192 16.384459 7.794500 5.806958 2.501495 2.502001 0.000000 C17H9ClF8N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 483.6331255999998 AuxInfo=1/0/N:16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;5;6;7;8;9;14;15;10;11;12;13;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0F0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9565,2.6948,.6567;4.1493,-1.5291,-.3105;3.7992,-.0992,1.2923;5.6679,1.6343,.1897;-6.9034,1.9061,-1.1475;-6.2253,-1.9381,1.514;8.3915,.461,.0127;7.7831,-1.444,-.8195;8.3301,-1.3072,1.279;3.3721,.5261,-.8342;6.4353,-.4374,.6729;-2.5749,-2.2879,-.915;-4.4749,1.2495,.1727;-2.1803,-.0648,-.4589;-4.343,-.9628,-.4051;1.9863,.3277,-.7148;-.7776,.0065,-.5646;4.1821,-.1951,-.013;1.2079,1.2848,-.0653;1.3816,-.7729,-1.3032;-.1679,1.1282,.012;.0035,-.9432,-1.2334;5.6219,.3154,-.1927;-6.4917,-.0094,.1746;-2.9588,-1.1624,-.6132;-5.0186,.1635,-.0103;-7.3922,.9064,-.3778;-7.0565,-1.0324,.9395;-8.7603,.8207,-.2019;-8.4155,-1.1546,1.1599;-9.2665,-.2178,.5778;7.7195,-.6729,.2807;1.9962,-1.4938,-1.8263;-.7669,1.8726,.5217;-.453,-1.7992,-1.7034;5.9217,.2349,-1.2376;-2.6658,.777,-.1513;-4.8771,-1.8126,-.5459;-9.4052,1.5529,-.6699;-8.7865,-1.9638,1.7751;-10.3351,-.2976,.7332; 0.4436801 0.0328135 0.0317018 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= 1337 RedAO= T EigKep= 1.08D-06 NBF= 1337 NBsUse= 1334 1.00D-06 EigRej= 8.28D-07 NBFU= 1334 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= 1308 1308 1308 1308 1308 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -2323.23612213113 -2323.29972108719 -0.063598956060 -2323.36336826298 -0.063647175783 -2323.36443530581 -0.001067042836 -2323.36453595129 -0.000100645476 -2323.36454204324 -0.000006091951 -2323.36454391633 -0.000001873095 -2323.36454396706 -0.000000050725 -2323.36454398484 -0.000000017784 -2323.36454398540 -0.000000000554 -2323.36454398509 0.000000000303 -2323.36454398536 -0.000000000267 -2323.36454399 12 2.315288853664e+03 -1.216872692004e+04 4.187035308504e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11319919655 LenY= 11317580285 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. PT17682.700S 2024-08-23T20:01:52.000 -101.56648 -24.74155 -24.73819 -24.73759 -24.72204 -24.71959 -24.71247 -24.71169 -24.70995 -19.21632 -19.19946 -19.13598 -19.11896 -14.37829 -14.36709 -10.49838 -10.42255 -10.35315 -10.33390 -10.32379 -10.28673 -10.28590 -10.25873 -10.25424 -10.24399 -10.21850 -10.20128 -10.19779 -10.19576 -10.19218 -10.19179 -10.18947 -9.48120 -7.24520 -7.23644 -7.23591 -1.35497 -1.30164 -1.26278 -1.25706 -1.25288 -1.24875 -1.24684 -1.23267 -1.12810 -1.11485 -1.09399 -1.07138 -0.96942 -0.94898 -0.90528 -0.89116 -0.85203 -0.82304 -0.79766 -0.77776 -0.77286 -0.75751 -0.72936 -0.70194 -0.68637 -0.66100 -0.65061 -0.64863 -0.64245 -0.63918 -0.63676 -0.63424 -0.60788 -0.60063 -0.59290 -0.58866 -0.58104 -0.57298 -0.55337 -0.55131 -0.54216 -0.53154 -0.51450 -0.50872 -0.50371 -0.50137 -0.50111 -0.49786 -0.49669 -0.48656 -0.48480 -0.48190 -0.47826 -0.46868 -0.46710 -0.46494 -0.46325 -0.45969 -0.45806 -0.45648 -0.44836 -0.44588 -0.44217 -0.44141 -0.43885 -0.43200 -0.42339 -0.41319 -0.40896 -0.40481 -0.39756 -0.39533 -0.38697 -0.38589 -0.37700 -0.37644 -0.36441 -0.35365 -0.33045 -0.32454 -0.31787 -0.31051 -0.30190 -0.28024 -0.26876 -0.26835 -0.24605 -0.07158 -0.03752 -0.03610 -0.02519 -0.00929 -0.00525 -0.00213 0.00499 0.01542 0.01768 0.02116 0.02698 0.02920 0.03226 0.03671 0.04032 0.04277 0.04524 0.04602 0.05105 0.05598 0.05825 0.06283 0.06562 0.06670 0.06745 0.07018 0.07553 0.07828 0.08152 0.08585 0.08784 0.09205 0.09350 0.09840 0.10251 0.10618 0.10842 0.10965 0.11309 0.11385 0.11620 0.11983 0.12239 0.12833 0.12835 0.13219 0.13702 0.13746 0.14109 0.14443 0.14458 0.14741 0.14846 0.15282 0.15404 0.15556 0.15854 0.16188 0.16314 0.16613 0.16825 0.17268 0.17569 0.17696 0.17873 0.18078 0.18147 0.18229 0.18453 0.18661 0.19086 0.19365 0.19443 0.19735 0.20074 0.20272 0.20342 0.20737 0.20872 0.21009 0.21216 0.21363 0.21724 0.21859 0.22243 0.22324 0.22748 0.23071 0.23152 0.23449 0.23855 0.24044 0.24356 0.24591 0.24725 0.25002 0.25195 0.25320 0.25710 0.25960 0.26120 0.26326 0.26641 0.26806 0.27206 0.27428 0.27542 0.27895 0.28085 0.28418 0.28539 0.28681 0.28885 0.29277 0.29419 0.29513 0.29902 0.30162 0.30402 0.30680 0.31046 0.31158 0.31348 0.32063 0.32180 0.32376 0.32622 0.32855 0.33130 0.33380 0.33412 0.33584 0.33955 0.34140 0.34258 0.34603 0.34762 0.34950 0.35247 0.35463 0.35751 0.35833 0.36230 0.36675 0.36866 0.36973 0.37558 0.37643 0.37747 0.37943 0.38365 0.38683 0.38840 0.39001 0.39177 0.39248 0.39720 0.40204 0.40276 0.40812 0.41181 0.41273 0.41755 0.41959 0.42477 0.42757 0.43374 0.43532 0.43977 0.44300 0.44781 0.45155 0.45255 0.45488 0.45835 0.46301 0.46390 0.47039 0.47531 0.47620 0.48167 0.48546 0.48709 0.49029 0.49227 0.49450 0.49935 0.50328 0.50728 0.51155 0.51702 0.52014 0.52393 0.52751 0.52761 0.53268 0.53619 0.53820 0.54873 0.55069 0.55466 0.55540 0.55923 0.56354 0.56462 0.56493 0.56774 0.57247 0.57317 0.57882 0.58037 0.58350 0.58720 0.59202 0.59279 0.59496 0.59615 0.60554 0.60827 0.61048 0.61659 0.61793 0.62019 0.62422 0.62745 0.62761 0.63351 0.63661 0.63904 0.64449 0.65017 0.65626 0.66088 0.66199 0.66335 0.67493 0.67634 0.68218 0.68451 0.68759 0.68896 0.69112 0.69757 0.70117 0.70426 0.70585 0.71068 0.71306 0.71825 0.72264 0.72348 0.72648 0.72821 0.73174 0.73448 0.73770 0.74210 0.74892 0.75392 0.75684 0.76374 0.76914 0.77370 0.77386 0.78203 0.78522 0.78778 0.79172 0.80115 0.80783 0.81421 0.81623 0.81806 0.82751 0.83137 0.83721 0.84086 0.84736 0.84850 0.85484 0.86249 0.86407 0.86831 0.88111 0.88783 0.89423 0.90240 0.91495 0.91650 0.92093 0.93040 0.93460 0.94299 0.94674 0.94956 0.95352 0.95907 0.96521 0.96833 0.97531 0.97918 0.98502 0.98795 0.99366 0.99893 1.00755 1.00922 1.01508 1.01959 1.02168 1.02501 1.02873 1.04600 1.05196 1.06189 1.06390 1.07340 1.07880 1.08125 1.08626 1.08943 1.09174 1.10113 1.10352 1.10472 1.10973 1.11443 1.11782 1.12305 1.12925 1.13085 1.13572 1.14139 1.14558 1.14719 1.15239 1.15460 1.15940 1.16206 1.16453 1.16646 1.17057 1.17559 1.17672 1.18369 1.18463 1.18748 1.19165 1.19482 1.19765 1.20267 1.20757 1.21238 1.21463 1.21973 1.22481 1.22817 1.22867 1.23106 1.23375 1.23962 1.24481 1.25068 1.25270 1.25872 1.26196 1.26654 1.27165 1.27221 1.27415 1.27808 1.28178 1.28461 1.28631 1.28860 1.29029 1.29382 1.29649 1.30213 1.30514 1.30686 1.31178 1.31287 1.31577 1.32089 1.32466 1.32658 1.33121 1.33428 1.33702 1.33929 1.34540 1.34831 1.35090 1.35480 1.35691 1.36191 1.36301 1.36957 1.37306 1.37800 1.37991 1.38538 1.38919 1.39670 1.39946 1.40169 1.40375 1.40602 1.40890 1.41232 1.41703 1.42240 1.42364 1.42808 1.42880 1.43195 1.43674 1.44269 1.44627 1.45360 1.45687 1.45946 1.46662 1.46800 1.47172 1.47296 1.48107 1.48466 1.49007 1.49136 1.49587 1.50158 1.50772 1.50964 1.51429 1.51468 1.52222 1.52494 1.52692 1.52982 1.53391 1.54266 1.54645 1.55012 1.55631 1.56075 1.56724 1.57225 1.57596 1.58071 1.58473 1.59318 1.59775 1.60006 1.60387 1.61752 1.62423 1.62843 1.63535 1.63923 1.64148 1.64881 1.65779 1.66028 1.66297 1.66438 1.67556 1.68732 1.69010 1.69578 1.70351 1.70614 1.71157 1.72834 1.73560 1.73926 1.74812 1.75033 1.76286 1.76508 1.77089 1.77649 1.77910 1.79312 1.79778 1.80179 1.81363 1.82108 1.82605 1.83145 1.84263 1.84941 1.86458 1.86830 1.86956 1.87423 1.88051 1.88854 1.89460 1.89802 1.90443 1.91174 1.92378 1.92590 1.93353 1.94018 1.94149 1.95324 1.96536 1.96818 1.97497 1.98286 1.99173 1.99872 2.00676 2.01382 2.01893 2.02350 2.02582 2.03260 2.03431 2.04423 2.05826 2.05917 2.06488 2.07136 2.07560 2.09353 2.10246 2.11142 2.11720 2.12260 2.13333 2.14692 2.15163 2.15369 2.17970 2.18152 2.19114 2.20766 2.21336 2.21564 2.22205 2.22923 2.23071 2.23793 2.25243 2.26148 2.26813 2.28472 2.29156 2.29521 2.31049 2.31525 2.31783 2.32690 2.33929 2.34752 2.35232 2.36302 2.36936 2.37739 2.38076 2.38796 2.39643 2.40108 2.41383 2.42719 2.43443 2.43929 2.44611 2.46126 2.46727 2.47648 2.47827 2.49591 2.49802 2.50273 2.50768 2.51200 2.52803 2.57496 2.57668 2.58471 2.59457 2.60131 2.60976 2.61242 2.61851 2.63879 2.65894 2.66289 2.66651 2.68449 2.69186 2.70712 2.71960 2.73271 2.74334 2.74849 2.76031 2.77347 2.77921 2.78450 2.79732 2.79884 2.80837 2.81262 2.81508 2.82160 2.82787 2.83841 2.84522 2.85147 2.85886 2.86352 2.86733 2.87794 2.88259 2.88623 2.89800 2.89945 2.91036 2.91574 2.92591 2.93122 2.94014 2.94556 2.95808 2.96081 2.96333 2.96519 2.98144 2.99308 2.99486 3.00631 3.01768 3.02387 3.03173 3.04115 3.05710 3.06475 3.06994 3.08516 3.08836 3.09632 3.10476 3.10916 3.11874 3.13388 3.13600 3.14227 3.15361 3.15996 3.16394 3.17883 3.18054 3.18521 3.19579 3.19883 3.20452 3.21186 3.21863 3.22638 3.22756 3.23388 3.24778 3.25696 3.26668 3.27061 3.28498 3.29103 3.29735 3.30332 3.30608 3.31355 3.31548 3.32990 3.33841 3.34160 3.34821 3.35341 3.36418 3.36602 3.37711 3.37976 3.38061 3.39251 3.40366 3.40751 3.41047 3.42128 3.43168 3.43769 3.44455 3.45021 3.45578 3.46182 3.47021 3.47193 3.48599 3.49564 3.50691 3.51246 3.51574 3.52335 3.53487 3.53706 3.54339 3.56166 3.57080 3.58188 3.58813 3.59603 3.60680 3.60952 3.61361 3.62512 3.63755 3.64295 3.65422 3.66110 3.66443 3.68019 3.68577 3.69216 3.70489 3.70724 3.71885 3.73452 3.74204 3.74723 3.75556 3.75925 3.77833 3.77937 3.78900 3.79519 3.80465 3.81269 3.82166 3.83772 3.86379 3.87304 3.87720 3.88713 3.90669 3.92667 3.93360 3.96482 3.97311 3.98411 3.99362 4.01098 4.01797 4.04793 4.06150 4.07405 4.08184 4.09111 4.09556 4.10946 4.11578 4.12556 4.14861 4.15616 4.15878 4.17504 4.19690 4.20407 4.21162 4.21361 4.22847 4.23782 4.25651 4.26092 4.26904 4.28128 4.28842 4.30949 4.31719 4.32664 4.33782 4.33948 4.34636 4.36424 4.36670 4.37951 4.38591 4.40172 4.41041 4.41945 4.43483 4.44551 4.45347 4.47803 4.48375 4.49835 4.51166 4.51802 4.53080 4.54775 4.56018 4.56358 4.57228 4.57923 4.58948 4.60155 4.61153 4.62208 4.62818 4.63224 4.65077 4.65991 4.66139 4.66433 4.67377 4.67990 4.68104 4.68822 4.69070 4.69790 4.70285 4.70847 4.71759 4.71898 4.72858 4.73879 4.74294 4.74625 4.76044 4.76147 4.76572 4.77277 4.77541 4.78077 4.79388 4.79753 4.79976 4.80971 4.81620 4.82465 4.83518 4.84194 4.85000 4.86214 4.87353 4.88828 4.89446 4.90528 4.91520 4.92131 4.92535 4.94632 4.96422 4.96734 4.96890 4.98592 5.00300 5.03017 5.05881 5.08660 5.09589 5.12201 5.12702 5.13220 5.13421 5.13969 5.15693 5.16672 5.17163 5.18254 5.19734 5.21049 5.23787 5.25236 5.25991 5.27047 5.27693 5.28311 5.29730 5.30550 5.32031 5.32383 5.34247 5.35743 5.35908 5.36336 5.40278 5.41760 5.46249 5.47717 5.51113 5.53677 5.56076 5.56931 5.58780 5.59754 5.61564 5.63263 5.64123 5.65106 5.65686 5.70044 5.73246 5.76596 5.79625 5.79992 5.82974 5.84756 5.86059 5.86558 5.88706 5.91055 5.92840 5.94544 5.97922 6.03538 6.07928 6.08932 6.10361 6.13989 6.26553 6.27887 6.29212 6.30487 6.34393 6.36020 6.38054 6.39824 6.42370 6.43693 6.43914 6.46034 6.46582 6.47260 6.48469 6.48504 6.50527 6.51197 6.51780 6.53205 6.54519 6.55093 6.56693 6.57490 6.57890 6.58104 6.59299 6.59670 6.60054 6.60945 6.61197 6.61995 6.62008 6.62115 6.62826 6.63620 6.64026 6.64723 6.65281 6.65995 6.66234 6.67054 6.67625 6.68957 6.69453 6.70835 6.71843 6.72299 6.73162 6.73674 6.74366 6.74965 6.75069 6.75746 6.76360 6.78519 6.79175 6.81313 6.81687 6.82823 6.83878 6.84329 6.84922 6.86198 6.87770 6.88387 6.90360 6.90476 6.91645 6.92088 6.93110 6.93664 6.94812 6.95065 6.96158 6.98343 6.99672 7.05598 7.07199 7.10146 7.11037 7.12932 7.13345 7.13559 7.14127 7.15080 7.15285 7.18417 7.20296 7.23064 7.24285 7.25229 7.26545 7.27818 7.28437 7.29836 7.30926 7.31651 7.33073 7.33157 7.33740 7.34756 7.36299 7.37228 7.37563 7.38074 7.39066 7.39727 7.40121 7.41034 7.44839 7.45264 7.47358 7.49579 7.50997 7.51240 7.51774 7.52537 7.52589 7.53236 7.55936 7.57689 7.58359 7.59731 7.59979 7.60581 7.61045 7.63011 7.64184 7.66836 7.67699 7.68437 7.69186 7.70642 7.72660 7.74521 7.74885 7.76331 7.82771 7.84732 7.87991 7.90926 7.92394 7.93252 7.96286 7.96341 7.97052 7.98516 7.99840 8.01952 8.03645 8.05460 8.07465 8.08047 8.13161 8.15623 8.16367 8.20714 8.26694 8.27572 8.30636 8.32326 8.32475 8.33367 8.40075 8.44231 8.48212 8.49633 8.51740 8.59731 8.67677 8.74001 8.84518 8.85535 8.99195 9.04174 9.09401 9.11322 9.12864 9.35852 9.37180 10.08807 10.32317 10.35143 10.56287 10.65426 10.77201 10.82560 11.09769 11.25572 11.39812 11.49101 14.38996 14.40173 14.40711 14.43491 14.45807 14.46284 14.47132 14.49059 14.56104 14.64663 14.64977 14.66319 14.83662 14.86065 14.92978 14.98823 15.07162 15.08252 15.09163 15.13826 19.26172 19.26548 19.27067 19.30533 19.30770 19.31047 19.31266 19.32361 19.32551 19.32914 19.33400 19.34367 19.34439 19.35797 19.36029 19.36979 19.37396 19.38036 19.38229 19.38472 19.38818 19.40393 19.41571 19.42106 19.43241 19.44322 19.44759 19.45715 19.48537 19.48677 19.49201 19.52021 19.62538 19.68692 19.72573 19.73322 19.74777 19.83793 19.84624 19.84844 23.99818 24.09317 24.33927 24.43653 24.46104 24.92552 24.93485 24.98840 24.99939 25.09973 25.17552 25.35108 25.36484 25.41387 25.42733 25.78647 25.79107 26.14228 27.11268 28.37912 36.11096 36.16660 50.23643 50.28720 50.42403 50.45477 66.96272 66.98818 66.99412 67.02108 67.02437 67.02749 67.04454 67.06476 216.10343 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl F F F F F F F F O O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H -0.401214 -0.540450 -0.490785 -0.523026 -0.585287 -0.568495 -0.453695 -0.468362 -0.436758 -0.698766 -0.799908 -0.849188 -0.824487 -0.971015 -0.841594 -0.222995 0.670189 1.269582 1.170600 -0.256799 -0.651218 0.056626 0.658394 1.426032 1.466257 0.916195 -0.118264 -0.044948 -0.251977 -0.332619 0.004465 1.768957 0.168078 0.174216 0.183108 0.227889 0.368834 0.289831 0.173073 0.174404 0.165122 -0.00000 -9.9706 -1.3327 -2.1193 10.2801 -108.8511 -199.9923 -184.4706 7.0866 -19.2189 -0.3492 55.5869 -35.5543 -20.0326 7.0866 -19.2189 -0.3492 -867.6062 -1.6782 8.6293 65.3905 -101.3448 -12.5040 71.1569 -7.3225 11.5984 16.4254 -24143.2380 -2001.9626 -803.6487 526.1427 -916.2836 -103.8619 -28.8001 37.5913 -17.0862 -5949.0921 -5599.8143 -454.9103 -148.0257 -12.8545 -0.5349 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA ALCAMI 2024-08-23T00:00:00.000 0 Single Point Novaluron CONF27 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2323.364544 RMSD=3.570e-09 Dipole=-3.9068509,0.7727468,0.7052593 Quadrupole=41.9354187,-25.4185237,-16.5168949,-0.5543517,14.0237045,3.2473006 PG=C01 [X(C17H9Cl1F8N2O4)] 0 1.8370730438 -2.7874690909 0.1335583585 0 4.0317765219 1.5188485577 -0.3398400976 0 3.654638743 -0.3459788485 -1.3964928477 0 5.5528554784 -1.6432135335 0.1611750027 0 -6.986929712 -1.4422983902 1.7774054433 0 -6.3798651725 1.3530803296 -1.9827459492 0 8.2746597545 -0.4818018041 -0.1013528976 0 7.6756508548 1.5905761129 0.0938160454 0 8.1797819791 0.7915803784 -1.8630268155 0 3.2740606875 -0.260730239 0.826769231 0 6.3015293826 0.1648519035 -0.9721701601 0 -2.6815779525 2.4482551335 0.1319329958 0 -4.5888661257 -1.2463977123 0.2664976343 0 -2.2872675575 0.1945361066 0.3988930159 0 -4.4542957859 1.0344050615 0.1072246531 0 1.8852806541 -0.1070626976 0.6794226961 0 -0.8824166528 0.1568810525 0.4925532755 0 4.0639695742 0.1594543658 -0.1979181294 0 1.0977158857 -1.2190757835 0.3847154198 0 1.2883179522 1.1251808878 0.8994660717 0 -0.2800180619 -1.0916268286 0.2903697709 0 -0.0916476074 1.2680110379 0.8077982296 0 5.5092790206 -0.2710933772 0.104825343 0 -6.6104883765 -0.0483364375 -0.0938066293 0 -3.066979546 1.2862082871 0.2121074329 0 -5.1331960918 -0.157187655 0.1056715763 0 -7.4956925445 -0.7383328522 0.7399141825 0 -7.195213777 0.6794791817 -1.1325843332 0 -8.86739431 -0.709485393 0.5744810183 0 -8.5589462634 0.7287554162 -1.3520196119 0 -9.3938986482 0.0281708048 -0.4844297679 0 7.5925574653 0.509557383 -0.7021818499 0 1.9105542316 1.9734376767 1.1529587353 0 -0.8863894232 -1.9579487701 0.0566345327 0 -0.5418951111 2.2302711485 0.9904149365 0 5.8302598864 0.1369746746 1.0632892507 0 -2.7755352324 -0.7001550132 0.3854615135 0 -4.9889219631 1.8861921145 -0.0186524411 0 -9.4995358051 -1.2529154015 1.2645515904 0 -8.9459433698 1.3010647741 -2.1849187961 0 -10.4657721348 0.0571902281 -0.6347875564