Gaussian 16 GINC-BELVIS28 APULGAR Optimization oxyfluorfen CONF8 water EM64L-G16RevC.01 19-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 92 92 602 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C15H11ClF3NO4)] C1[X(C15H11ClF3NO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 350.61300959999977 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4724,-1.2718,-2.1882;-5.1389,1.2831,1.0326;-4.8948,1.2607,-1.1034;-5.7918,-.4185,-.1074;.131,-2.1019,.582;2.8295,1.8425,.3688;6.049,-.5725,-.1737;5.3016,1.418,-.1262;5.1325,.2197,-.0703;1.3192,-1.4615,.436;2.6805,.5266,.3259;-1.0414,-1.4129,.4431;1.4352,-.0841,.4839;3.8077,-.3028,.124;-3.4781,-.1347,.158;2.4303,-2.2802,.2541;3.6583,-1.6898,.1022;-1.462,-.9827,-.8107;-1.8415,-1.2013,1.5524;-2.6789,-.3419,-.9575;-3.0652,-.5693,1.4115;1.6889,2.6917,.5453;-4.8232,.503,-.0056;2.1769,4.1167,.5104;.5574,.5242,.6519;2.3251,-3.3556,.2224;4.5207,-2.3209,-.0504;-1.5079,-1.5415,2.5238;-2.9881,-.0182,-1.942;-3.6807,-.4189,2.2885;.9657,2.5101,-.2541;1.2066,2.47,1.501;1.3275,4.785,.6466;2.8908,4.3171,1.3093;2.6422,4.3583,-.4452; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4890435/Gau-5185.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4890435/" chk=/home/apulgar/almacen/pesticidas/14_herbicides/oxyfluorfen/gaussian/water/C #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 oxyfluorfen CONF8 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 2 3 4 5 5 6 6 7 8 9 10 10 11 11 12 12 13 14 15 15 15 16 16 17 18 19 19 20 21 22 22 22 24 24 24 18 23 23 23 10 12 11 22 9 9 14 13 16 13 14 18 19 25 17 20 21 23 17 26 27 20 21 28 29 30 24 31 32 33 34 35 1.7205 1.3363 1.3358 1.3408 1.3577 1.3669 1.3251 1.4329 1.2159 1.2115 1.4373 1.3831 1.3921 1.396 1.4139 1.3907 1.384 1.0811 1.3952 1.3878 1.3895 1.4976 1.371 1.081 1.0795 1.3832 1.3844 1.082 1.0815 1.0819 1.5067 1.0932 1.0933 1.0893 1.0899 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 7 7 8 5 5 13 6 6 13 5 5 18 10 10 11 9 9 11 20 20 21 10 10 17 14 14 16 1 1 12 12 12 21 15 15 18 15 15 19 6 6 6 24 24 31 2 2 2 3 3 4 22 22 22 33 33 34 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 12 22 8 14 14 13 16 16 13 14 14 18 19 19 11 25 25 11 17 17 21 23 23 17 26 26 16 27 27 12 20 20 21 28 28 18 29 29 19 30 30 24 31 32 31 32 32 3 4 15 4 15 15 33 34 35 34 35 35 120.1293 120.1974 122.3684 117.9969 119.6347 122.6435 115.7983 121.5506 122.0829 119.8333 118.0823 120.4589 119.4381 120.0305 120.4358 119.844 119.7187 122.7457 117.2567 119.9971 120.4812 119.5421 119.9107 118.4345 120.7463 120.8156 121.4861 119.8567 118.652 119.7302 119.927 120.3362 119.9487 119.5539 120.4945 119.3784 121.4931 119.1277 119.8205 121.2431 118.9354 107.4456 109.7614 109.8013 110.7615 110.7877 108.2809 107.1393 106.8317 112.0795 106.7795 112.2987 111.3734 108.9527 111.6603 111.6031 107.8357 107.842 108.8034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 22 22 11 11 11 7 7 8 8 5 5 16 16 5 5 13 13 6 6 14 14 6 6 13 13 5 5 19 19 5 5 18 18 9 9 11 11 21 21 23 23 20 20 23 23 20 20 20 21 21 21 10 10 26 26 1 1 12 12 12 12 28 28 6 6 6 31 31 31 32 32 32 5 5 5 5 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 10 10 12 12 11 11 22 22 22 14 14 14 14 13 13 13 13 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 17 17 17 17 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 13 16 18 19 13 14 24 31 32 11 17 11 17 11 25 11 25 17 26 17 26 10 25 10 25 9 17 9 17 1 20 1 20 21 28 21 28 16 27 16 27 18 29 18 29 19 30 19 30 2 3 4 2 3 4 14 27 14 27 15 29 15 29 15 30 15 30 33 34 35 33 34 35 33 34 35 16.7831 -164.2036 71.8177 -111.277 -1.7469 178.7093 -178.3405 -57.8283 61.0926 176.6181 -3.64 -3.4139 176.328 -179.8987 0.5374 1.1438 -178.4201 -179.9398 0.7403 -0.9148 179.7653 -179.8616 -0.2971 -0.3101 179.2543 -1.4129 178.852 179.0252 -0.7099 -2.1552 176.9066 -179.0422 0.0195 -176.465 2.9197 0.4538 179.8386 -178.8024 0.3543 0.947 -179.8963 -0.2125 179.4583 -177.255 2.4159 0.6846 -179.6746 177.7162 -2.6431 -145.2317 -24.5628 95.1442 37.7087 158.3777 -81.9154 -0.1359 -179.3025 179.1835 0.0169 178.9202 -0.7585 -0.1397 -179.8184 -0.8022 179.5487 179.8189 0.1698 -179.7875 -60.786 61.2382 60.3347 179.3362 -58.6396 -59.846 59.1554 -178.8203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 626 A 602 A 969 626 2224.7902483783 35 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= 602 RedAO= T EigKep= 1.42D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.14D-07 NBFU= 599 Berny optimization. local minimum Step number 23 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00250 0.00334 0.00678 0.01250 0.01677 0.01745 0.01859 0.02124 0.02187 0.02224 0.02248 0.02251 0.02267 0.02279 0.02281 0.02285 0.02295 0.02309 0.02361 0.02373 0.02449 0.02579 0.02764 0.04382 0.05405 0.05653 0.05735 0.05974 0.10289 0.10548 0.11243 0.11462 0.13588 0.15392 0.15805 0.15994 0.16000 0.16001 0.16015 0.16023 0.16055 0.16344 0.20529 0.21809 0.22159 0.22766 0.23048 0.23513 0.24273 0.24375 0.24708 0.24935 0.24988 0.25027 0.25075 0.25232 0.25412 0.26438 0.28795 0.31341 0.32139 0.33040 0.33944 0.34443 0.34498 0.34574 0.34816 0.34887 0.34941 0.35752 0.35763 0.35833 0.35877 0.36047 0.36436 0.38617 0.40842 0.42402 0.43553 0.43778 0.44771 0.45871 0.46639 0.47545 0.47847 0.48252 0.48606 0.49013 0.51422 0.53638 0.54719 0.56724 0.57347 0.58559 0.58932 0.71345 0.92280 0.98150 -5.11469310e-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 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 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 3.30786 2.55673 2.55783 2.57505 2.59819 2.62197 2.53054 2.75124 2.34385 2.33396 2.72287 2.62279 2.64489 2.64567 2.68626 2.64072 2.62482 2.03828 2.65178 2.63348 2.63482 2.83762 2.59924 2.04389 2.04230 2.62412 2.62578 2.04568 2.04446 2.04486 2.85518 2.06556 2.06597 2.06538 2.06447 2.06449 2.08459 2.09217 2.12574 2.06354 2.09382 2.13717 2.01643 2.12955 2.13735 2.08657 2.05888 2.10675 2.07483 2.10050 2.09737 2.09170 2.09411 2.13680 2.04489 2.10144 2.11420 2.07771 2.09020 2.06525 2.09467 2.12323 2.11364 2.07277 2.09656 2.09482 2.09077 2.09758 2.09282 2.07263 2.11773 2.07703 2.11146 2.09469 2.08420 2.10455 2.09442 1.86479 1.89713 1.89823 1.94622 1.94792 1.90794 1.86630 1.85388 1.96372 1.85298 1.96583 1.95325 1.90354 1.93591 1.93550 1.89297 1.89265 1.90228 0.09851 -3.05167 1.41601 -1.77595 0.03181 -3.07933 3.12857 -1.05222 1.02353 2.81028 -0.32003 -0.34448 2.80840 -3.13431 0.01199 0.01641 -3.12047 -3.13347 0.01664 -0.00042 -3.13350 -3.12684 0.01003 -0.01524 3.12163 -0.01847 3.11148 -3.13097 -0.00102 -0.05283 3.09406 3.13986 0.00357 -3.09252 0.05373 -0.00111 -3.13804 -3.13553 -0.01634 0.01711 3.13630 -0.00886 3.13510 -3.10074 0.04323 0.01133 -3.13728 3.10285 -0.04576 -2.65014 -0.53908 1.54714 0.54047 2.65153 -1.54544 -0.01625 -3.13513 3.11668 -0.00220 -3.13494 0.00431 0.00136 3.14061 -0.00623 -3.14085 3.13058 -0.00404 3.13887 -1.06056 1.05577 1.06817 -3.13126 -1.01493 -1.07131 1.01244 3.12877 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00004 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00000 0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00006 -0.00006 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00022 -0.00020 -0.00014 -0.00016 0.00025 0.00021 -0.00017 -0.00018 -0.00018 0.00004 0.00005 0.00007 0.00008 0.00007 0.00001 0.00005 -0.00001 -0.00002 -0.00004 -0.00001 -0.00003 -0.00010 -0.00005 -0.00006 -0.00001 0.00008 0.00007 0.00004 0.00004 0.00004 0.00002 0.00007 0.00005 0.00003 0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00002 0.00004 0.00002 0.00003 -0.00000 0.00073 0.00074 0.00076 0.00075 0.00075 0.00078 -0.00002 -0.00002 0.00000 -0.00000 -0.00008 -0.00003 -0.00006 -0.00001 -0.00005 -0.00003 -0.00002 0.00000 -0.00006 -0.00004 -0.00005 -0.00006 -0.00005 -0.00006 -0.00002 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00003 -0.00002 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 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 -0.00001 -0.00003 -0.00001 0.00003 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00006 0.00005 0.00002 -0.00000 -0.00011 -0.00011 0.00008 0.00009 0.00009 0.00001 0.00003 -0.00002 -0.00001 -0.00004 0.00003 -0.00004 0.00003 0.00002 0.00004 0.00002 0.00003 0.00002 -0.00005 0.00002 -0.00005 0.00004 0.00002 0.00003 0.00002 -0.00007 -0.00006 -0.00005 -0.00004 0.00001 0.00005 -0.00001 0.00002 -0.00005 -0.00004 -0.00004 -0.00002 -0.00000 0.00005 -0.00002 0.00004 -0.00004 -0.00002 -0.00003 -0.00001 0.00005 0.00004 0.00006 0.00004 0.00003 0.00004 0.00002 0.00000 0.00000 -0.00002 0.00006 -0.00000 0.00005 -0.00001 0.00005 0.00003 0.00002 -0.00001 0.00004 0.00003 0.00004 0.00003 0.00002 0.00003 0.00002 0.00001 0.00002 -0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00002 -0.00004 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00004 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00016 -0.00015 -0.00012 -0.00016 0.00014 0.00010 -0.00009 -0.00009 -0.00009 0.00006 0.00008 0.00005 0.00007 0.00003 0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00009 -0.00010 -0.00004 -0.00005 0.00012 0.00009 0.00008 0.00005 -0.00003 -0.00004 0.00002 0.00001 0.00005 0.00005 0.00000 0.00000 -0.00005 -0.00003 -0.00003 -0.00001 0.00001 0.00002 0.00002 0.00003 -0.00000 -0.00001 -0.00001 -0.00001 0.00078 0.00078 0.00082 0.00079 0.00078 0.00083 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00000 -0.00000 3.30786 2.55677 2.55780 2.57504 2.59820 2.62196 2.53057 2.75120 2.34382 2.33395 2.72290 2.62280 2.64488 2.64566 2.68624 2.64070 2.62484 2.03828 2.65177 2.63347 2.63483 2.83761 2.59925 2.04390 2.04230 2.62413 2.62577 2.04567 2.04446 2.04487 2.85519 2.06556 2.06598 2.06538 2.06447 2.06449 2.08462 2.09213 2.12576 2.06354 2.09380 2.13717 2.01643 2.12956 2.13735 2.08657 2.05889 2.10677 2.07481 2.10050 2.09737 2.09170 2.09411 2.13679 2.04490 2.10144 2.11420 2.07776 2.09016 2.06525 2.09468 2.12323 2.11364 2.07278 2.09655 2.09482 2.09077 2.09759 2.09281 2.07262 2.11774 2.07703 2.11147 2.09469 2.08420 2.10454 2.09442 1.86479 1.89714 1.89824 1.94621 1.94792 1.90792 1.86630 1.85388 1.96368 1.85300 1.96584 1.95325 1.90353 1.93592 1.93550 1.89298 1.89265 1.90228 0.09834 -3.05182 1.41589 -1.77611 0.03196 -3.07923 3.12848 -1.05231 1.02344 2.81034 -0.31994 -0.34443 2.80847 -3.13429 0.01203 0.01643 -3.12045 -3.13348 0.01663 -0.00041 -3.13349 -3.12693 0.00994 -0.01529 3.12158 -0.01835 3.11158 -3.13089 -0.00097 -0.05286 3.09402 3.13988 0.00358 -3.09248 0.05378 -0.00111 -3.13804 -3.13558 -0.01637 0.01708 3.13629 -0.00885 3.13512 -3.10072 0.04325 0.01132 -3.13729 3.10284 -0.04577 -2.64935 -0.53830 1.54795 0.54126 2.65232 -1.54461 -0.01625 -3.13515 3.11668 -0.00222 -3.13496 0.00428 0.00135 3.14059 -0.00623 -3.14085 3.13058 -0.00404 3.13886 -1.06057 1.05576 1.06815 -3.13129 -1.01495 -1.07132 1.01244 3.12877 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001755 0.000305 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.995131e-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 1 2 3 4 5 5 6 6 7 8 9 10 10 11 11 12 12 13 14 15 15 15 16 16 17 18 19 19 20 21 22 22 22 24 24 24 18 23 23 23 10 12 11 22 9 9 14 13 16 13 14 18 19 25 17 20 21 23 17 26 27 20 21 28 29 30 24 31 32 33 34 35 1.7504 1.353 1.3535 1.3627 1.3749 1.3875 1.3391 1.4559 1.2403 1.2351 1.4409 1.3879 1.3996 1.4 1.4215 1.3974 1.389 1.0786 1.4033 1.3936 1.3943 1.5016 1.3755 1.0816 1.0807 1.3886 1.3895 1.0825 1.0819 1.0821 1.5109 1.093 1.0933 1.093 1.0925 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 7 7 8 5 5 13 6 6 13 5 5 18 10 10 11 9 9 11 20 20 21 10 10 17 14 14 16 1 1 12 12 12 21 15 15 18 15 15 19 6 6 6 24 24 31 2 2 2 3 3 4 22 22 22 33 33 34 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 12 22 8 14 14 13 16 16 13 14 14 18 19 19 11 25 25 11 17 17 21 23 23 17 26 26 16 27 27 12 20 20 21 28 28 18 29 29 19 30 30 24 31 32 31 32 32 3 4 15 4 15 15 33 34 35 34 35 35 119.4384 119.8724 121.796 118.2323 119.9673 122.4508 115.533 122.0143 122.4614 119.5514 117.9652 120.7078 118.8793 120.3496 120.1707 119.8453 119.9835 122.4297 117.1635 120.4037 121.1348 119.0443 119.7599 118.3302 120.0157 121.6522 121.1029 118.7607 120.1239 120.0242 119.7925 120.1826 119.9095 118.753 121.3369 119.0049 120.9778 120.0172 119.4158 120.5818 120.0012 106.8446 108.6974 108.7609 111.5101 111.6077 109.3167 106.9309 106.2198 112.5128 106.1677 112.6337 111.9128 109.0646 110.9197 110.896 108.4594 108.4409 108.9925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 10 10 22 22 11 11 11 7 7 8 8 5 5 16 16 5 5 13 13 6 6 14 14 6 6 13 13 5 5 19 19 5 5 18 18 9 9 11 11 21 21 23 23 20 20 23 23 20 20 20 21 21 21 10 10 26 26 1 1 12 12 12 12 28 28 6 6 6 31 31 31 32 32 5 5 5 5 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 10 10 12 12 11 11 22 22 22 14 14 14 14 13 13 13 13 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 17 17 17 17 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 13 16 18 19 13 14 24 31 32 11 17 11 17 11 25 11 25 17 26 17 26 10 25 10 25 9 17 9 17 1 20 1 20 21 28 21 28 16 27 16 27 18 29 18 29 19 30 19 30 2 3 4 2 3 4 14 27 14 27 15 29 15 29 15 30 15 30 33 34 35 33 34 35 33 34 5.644 -174.8478 81.1315 -101.7542 1.8227 -176.4324 179.2536 -60.2878 58.6439 161.0172 -18.3362 -19.7372 160.9095 -179.583 0.6868 0.9404 -178.7898 -179.5347 0.9533 -0.0241 -179.5361 -179.1549 0.5749 -0.8734 178.8564 -1.0581 178.2748 -179.3913 -0.0584 -3.0272 177.2766 179.901 0.2048 -177.1884 3.0786 -0.0636 -179.7966 -179.6525 -0.9363 0.9803 179.6966 -0.5076 179.6282 -177.6591 2.4767 0.649 -179.7529 177.7803 -2.6216 -151.8417 -30.8869 88.6443 30.9669 151.9217 -88.5471 -0.931 -179.6299 178.5726 -0.1263 -179.6188 0.2468 0.0782 179.9437 -0.3569 -179.9573 179.3691 -0.2314 179.8442 -60.7657 60.4914 61.2018 -179.4081 -58.151 -61.3817 58.0084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0368347322 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 0 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4724,-1.2718,-2.1882;-5.1389,1.2831,1.0326;-4.8948,1.2607,-1.1034;-5.7918,-.4185,-.1074;.131,-2.1019,.582;2.8295,1.8426,.3688;6.049,-.5725,-.1737;5.3016,1.418,-.1262;5.1325,.2197,-.0703;1.3192,-1.4615,.436;2.6805,.5266,.3259;-1.0414,-1.4129,.4431;1.4352,-.0841,.4839;3.8077,-.3027,.124;-3.4781,-.1347,.158;2.4303,-2.2802,.2542;3.6583,-1.6898,.1023;-1.462,-.9827,-.8107;-1.8415,-1.2013,1.5524;-2.6789,-.3419,-.9575;-3.0652,-.5693,1.4115;1.6889,2.6917,.5453;-4.8232,.503,-.0056;2.1769,4.1167,.5104;.5574,.5242,.6519;2.3251,-3.3556,.2224;4.5207,-2.3209,-.0504;-1.5079,-1.5415,2.5238;-2.9881,-.0182,-1.942;-3.6807,-.4189,2.2884;.9657,2.5101,-.2541;1.2066,2.47,1.501;1.3275,4.785,.6466;2.8908,4.3171,1.3093;2.6422,4.3583,-.4452; 0.000000 6.219033 0.000000 5.210362 2.149959 0.000000 5.775231 2.149680 2.148532 0.000000 2.954159 6.279517 6.277425 6.195809 0.000000 5.209646 8.015572 7.884909 8.925599 4.783963 0.000000 6.861242 11.404702 11.135208 11.841980 6.158978 4.061027 0.000000 6.695274 10.505462 10.244367 11.244398 6.294979 2.556623 2.126801 0.000000 6.174572 10.384990 10.134004 10.942958 5.552512 2.851306 1.215888 1.211484 0.000000 3.183109 7.042388 6.956574 7.207562 1.357669 3.633513 4.851093 4.946450 4.198096 0.000000 4.415436 7.887619 7.743878 8.535848 3.670771 1.325073 3.578332 2.805213 2.502665 2.412008 0.000000 2.695794 4.940174 4.938502 4.884485 1.366890 5.058420 7.166606 6.969349 6.406689 2.361078 4.198555 0.000000 3.491427 6.737112 6.663140 7.258834 2.404560 2.381092 4.685971 4.192606 3.750932 1.383070 1.395985 2.810826 0.000000 4.960376 9.131365 8.926662 9.602986 4.118861 2.370450 2.277021 2.292470 1.437272 2.762746 1.413907 4.984776 2.409603 0.000000 3.978917 2.352246 2.354834 2.346055 4.132212 6.613671 9.542958 8.920508 8.620927 4.985164 6.196315 2.766374 4.924381 7.287860 0.000000 3.925290 8.402091 8.248528 8.437963 2.329413 4.143588 4.024179 4.697415 3.695463 1.392068 2.818793 3.583353 2.421900 2.413373 6.286637 0.000000 4.741718 9.332394 9.127695 9.537504 3.583558 3.638037 2.653284 3.522962 2.418521 2.373789 2.432775 4.720139 2.768750 1.395240 7.304097 1.370970 0.000000 1.720533 4.695869 4.111345 4.422707 2.393640 5.271655 7.549090 7.209579 6.743945 3.085156 4.553019 1.390660 3.298046 5.394964 2.392159 4.238753 5.248849 0.000000 3.983894 4.161093 4.736773 4.355700 2.375621 5.699528 8.101549 7.791193 7.299939 3.362175 4.993848 1.384044 3.623038 5.895880 2.400074 4.593250 5.708719 2.403335 0.000000 2.692190 3.557008 2.738607 3.227760 3.655519 6.072397 8.766085 8.214453 7.881658 4.379488 5.578966 2.406260 4.366930 6.576293 1.387784 5.597226 6.565054 1.383161 2.781920 0.000000 4.491500 2.806266 3.608470 3.124737 3.640374 6.453863 9.251026 8.735987 8.367811 4.579347 5.949173 2.396925 4.620523 6.997534 1.389473 5.870850 6.940804 2.771163 1.384403 2.410986 0.000000 5.277568 6.988611 6.936277 8.127752 5.040512 1.432879 5.493841 3.889017 4.283406 4.171026 2.391432 4.930789 2.788054 3.692320 5.902283 5.035229 4.824090 5.026737 5.351010 5.526231 5.829766 0.000000 5.181049 1.336339 1.335815 1.340778 5.628040 7.778128 10.926601 10.166809 9.959951 6.464016 7.511090 4.263149 6.304933 8.669441 1.497577 7.773499 8.761058 3.762153 3.771250 2.493623 2.499719 6.892160 0.000000 6.583154 7.862793 7.795601 9.189697 6.546910 2.370175 6.119639 4.177515 4.925344 5.644260 3.629960 6.398352 4.265910 4.726552 7.083686 6.407016 6.006365 6.402443 6.746454 6.753788 7.088791 1.506688 7.894770 0.000000 3.514595 5.759208 5.774982 6.463538 2.661371 2.642143 5.660578 4.889982 4.641732 2.137714 2.147994 2.520319 1.081093 3.395140 4.118686 3.395624 3.849577 2.913385 3.089146 3.716723 3.859521 2.447405 5.420689 3.943259 0.000000 4.240245 8.825238 8.671535 8.638261 2.552516 5.224567 4.665742 5.636306 4.555146 2.155224 3.899739 3.893075 3.400378 3.395186 6.637467 1.080981 2.136927 4.586921 4.875539 5.959421 6.183257 6.089161 8.126486 7.479275 4.285044 0.000000 5.531968 10.366737 10.128638 10.486662 4.440459 4.513328 2.325430 3.820364 2.613311 3.350358 3.411179 5.657287 3.848259 2.147498 8.294843 2.112872 1.079529 6.177485 6.655865 7.521565 7.921560 5.787893 9.761449 6.873907 4.929049 2.442426 0.000000 4.831999 4.835923 5.699149 5.151324 2.602065 5.908425 8.082217 7.883582 7.343439 3.515395 5.162423 2.136277 3.866110 5.962317 3.384979 4.605047 5.707493 3.381340 1.082023 3.863903 2.146541 5.661632 4.644276 7.046081 3.469371 4.824878 6.601374 0.000000 2.821418 3.894546 2.444317 3.374461 4.521124 6.530430 9.225119 8.606879 8.336848 5.127393 6.129671 3.379858 5.045271 7.108588 2.159577 6.268830 7.151720 2.130519 3.863288 1.081520 3.399353 5.950159 2.718347 7.056147 4.426385 6.637224 8.078516 4.945207 0.000000 5.573236 2.569085 3.974876 3.193220 4.502613 7.154219 10.037594 9.480879 9.145717 5.433028 6.723896 3.370394 5.435150 7.795820 2.158859 6.704273 7.762452 3.852992 2.129912 3.397878 1.081934 6.445730 2.723553 7.618754 4.639969 6.997342 8.737921 2.456990 4.305485 0.000000 4.484583 6.358200 6.052100 7.366232 4.760863 2.075451 5.945518 4.473155 4.758332 4.046533 2.685373 4.461403 2.737704 4.016473 5.187684 5.034851 5.001590 4.289854 4.991768 4.680997 5.338988 1.093212 6.132001 2.152433 2.220658 6.039920 6.001504 5.500060 4.987307 6.052474 0.000000 5.516409 6.472503 6.743355 7.740009 4.785794 2.075980 5.959096 4.530311 4.790155 4.074773 2.707445 4.609740 2.758688 4.043530 5.525835 5.061256 5.027060 4.938284 4.771988 5.389659 5.243449 1.093259 6.519011 2.152795 2.220075 6.068206 6.028526 4.950431 5.969991 5.731632 1.772037 0.000000 6.925370 7.363901 7.362133 8.850400 6.990364 3.315304 7.188085 5.265640 5.986108 6.250057 4.479680 6.638324 4.873045 5.684153 6.894679 7.161476 6.903023 6.570512 6.833655 6.701498 6.967787 2.126717 7.522794 1.089343 4.329879 8.212417 7.821517 7.182513 6.956712 7.406686 2.473356 2.470618 0.000000 7.401336 8.588228 8.705092 9.991004 7.024907 2.647986 6.006869 4.034527 4.870039 6.051871 3.921666 7.003259 4.708615 4.856832 7.855402 6.696987 6.174875 7.178382 7.273692 7.607009 7.704655 2.161066 8.705294 1.089894 4.501485 7.769893 6.969133 7.426118 7.995417 8.159260 3.068486 2.507024 1.761202 0.000000 6.666096 8.496221 8.175258 9.698640 7.006812 2.650807 5.999476 3.977392 4.844612 6.032990 3.908744 6.903963 4.696332 4.838190 7.616370 6.678579 6.157258 6.745673 7.416396 7.118189 7.765507 2.160449 8.413600 1.090009 4.500073 7.749190 6.949591 7.800404 7.286533 8.382947 2.502631 3.068322 1.761366 1.772519 0.000000 C15H11ClF3NO4 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 0 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6073,-1.5645,1.9673;5.156,1.5919,-.8652;4.938,1.2411,1.2447;5.8734,-.2401,.0008;-.0034,-1.9875,-.8919;-2.8173,1.7926,-.0679;-5.9557,-.7773,.1276;-5.2694,1.2205,.3751;-5.0648,.0501,.1382;-1.2087,-1.4143,-.6427;-2.6281,.4906,-.2248;1.1491,-1.2904,-.6592;-1.3668,-.0497,-.4819;-3.7272,-.395,-.1421;3.5493,.0069,-.2023;-2.2923,-2.2857,-.5783;-3.5357,-1.7641,-.3305;1.5713,-1.0405,.642;1.9293,-.8892,-1.7297;2.7699,-.3908,.8749;3.1349,-.2472,-1.5039;-1.7051,2.6943,-.1227;4.8763,.6551,.0458;-2.2355,4.0818,.1299;-.5099,.6044,-.5625;-2.1543,-3.3498,-.7096;-4.3768,-2.438,-.2685;1.5947,-1.09,-2.7389;3.0808,-.2091,1.8948;3.7352,.0527,-2.3526;-.9673,2.4176,.6351;-1.2276,2.6342,-1.1043;-1.4084,4.7895,.0899;-2.9645,4.3773,-.6245;-2.6965,4.1621,1.1144; 0.4276055 0.1041904 0.0934583 -101.57118 -24.72522 -24.72470 -24.72214 -19.19522 -19.17643 -19.16347 -19.16150 -14.56404 -10.43849 -10.27630 -10.26956 -10.26563 -10.25511 -10.23619 -10.22694 -10.21562 -10.20751 -10.20184 -10.20129 -10.19774 -10.18967 -10.18510 -10.15824 -9.48665 -7.25121 -7.24145 -7.24092 -1.34009 -1.25984 -1.24856 -1.24530 -1.12542 -1.10366 -1.07647 -0.92279 -0.89737 -0.87249 -0.83253 -0.80147 -0.79357 -0.76476 -0.75911 -0.73774 -0.70245 -0.67247 -0.65167 -0.64562 -0.61770 -0.61441 -0.61249 -0.61023 -0.58788 -0.57878 -0.57263 -0.55897 -0.54568 -0.53290 -0.52361 -0.50627 -0.49581 -0.49261 -0.48852 -0.47905 -0.47125 -0.46053 -0.45882 -0.45324 -0.45007 -0.44518 -0.43825 -0.43189 -0.42805 -0.41718 -0.41075 -0.39944 -0.39726 -0.39102 -0.38351 -0.37744 -0.35964 -0.35853 -0.35745 -0.33712 -0.33470 -0.32829 -0.32606 -0.30507 -0.28387 -0.27106 -0.26530 -0.25025 -0.09927 -0.04691 -0.04131 -0.02019 -0.00433 0.00147 0.00569 0.01716 0.02012 0.02692 0.03124 0.03317 0.03708 0.04378 0.04799 0.05092 0.05569 0.05872 0.06551 0.06765 0.07245 0.07656 0.07749 0.08213 0.09023 0.09255 0.09670 0.09750 0.10076 0.10646 0.11322 0.11613 0.12076 0.12208 0.12299 0.12694 0.12814 0.13281 0.13520 0.13743 0.14121 0.14482 0.14723 0.15268 0.15467 0.15974 0.16028 0.16532 0.16778 0.17027 0.17248 0.17871 0.18009 0.18516 0.18604 0.18903 0.19133 0.19808 0.20095 0.20170 0.20423 0.20573 0.20995 0.21126 0.21408 0.21808 0.22057 0.22263 0.22458 0.22746 0.23126 0.23483 0.23777 0.23937 0.24130 0.24332 0.24685 0.24814 0.25455 0.25639 0.25916 0.26273 0.26643 0.26766 0.26993 0.27300 0.27824 0.28113 0.28489 0.28827 0.28940 0.29209 0.29557 0.30094 0.30723 0.30937 0.31388 0.31841 0.32008 0.32872 0.33209 0.33364 0.34190 0.34354 0.34515 0.35156 0.35406 0.35897 0.36491 0.36953 0.37488 0.37907 0.38142 0.38611 0.38977 0.39753 0.39986 0.40403 0.40628 0.41164 0.41958 0.42428 0.42810 0.43702 0.44084 0.44469 0.45007 0.45814 0.45853 0.46780 0.47436 0.48350 0.49267 0.49385 0.49509 0.50612 0.51646 0.52104 0.52672 0.52745 0.53917 0.54424 0.54983 0.57065 0.57396 0.57796 0.58603 0.59139 0.59517 0.60442 0.60773 0.61173 0.61424 0.61768 0.61883 0.62807 0.63647 0.64286 0.64497 0.65606 0.65658 0.66796 0.67705 0.68212 0.68429 0.68781 0.69281 0.70150 0.70892 0.71410 0.71973 0.72228 0.72944 0.73342 0.74814 0.74869 0.75623 0.76117 0.76895 0.78519 0.78875 0.79996 0.81001 0.82251 0.83513 0.84620 0.84973 0.85227 0.85947 0.86708 0.87879 0.88519 0.89017 0.89834 0.90435 0.91409 0.92104 0.92448 0.93110 0.93925 0.95058 0.96015 0.96897 0.98481 0.98881 0.99938 1.00229 1.00807 1.01098 1.02521 1.03355 1.03616 1.04044 1.05259 1.05587 1.06070 1.06446 1.06593 1.06880 1.07360 1.08457 1.09455 1.10684 1.11612 1.12772 1.12913 1.16721 1.17514 1.18090 1.19598 1.20703 1.22472 1.22777 1.24635 1.25049 1.26749 1.27692 1.28082 1.28231 1.28879 1.30919 1.32432 1.33521 1.35053 1.35659 1.37971 1.39453 1.39709 1.40580 1.41362 1.43823 1.44474 1.45037 1.46214 1.46500 1.46990 1.47736 1.49327 1.50073 1.51213 1.51440 1.52888 1.53474 1.53589 1.54801 1.55283 1.55607 1.56297 1.56646 1.57589 1.58231 1.59139 1.59643 1.60512 1.61721 1.62648 1.62867 1.63682 1.65199 1.67178 1.67387 1.68755 1.69385 1.70258 1.71425 1.71800 1.73186 1.74219 1.75004 1.75784 1.77237 1.79483 1.80123 1.80283 1.81048 1.82456 1.84493 1.85938 1.86977 1.88281 1.88666 1.89262 1.89943 1.91294 1.92938 1.94023 1.95189 1.95561 1.97140 1.97982 1.99000 1.99772 2.01097 2.01397 2.02990 2.03614 2.03710 2.04705 2.06520 2.07034 2.08772 2.10229 2.10992 2.13634 2.15834 2.16682 2.17594 2.18396 2.19320 2.21083 2.21784 2.23454 2.24151 2.26399 2.26918 2.30720 2.31931 2.32625 2.33239 2.35463 2.35891 2.40676 2.42774 2.45298 2.46851 2.48019 2.48795 2.50874 2.51715 2.53990 2.55586 2.55944 2.57030 2.60700 2.60817 2.61950 2.63636 2.66263 2.66517 2.67516 2.68347 2.69244 2.70415 2.71107 2.73248 2.74159 2.75445 2.76132 2.77181 2.77626 2.77964 2.78826 2.79245 2.80583 2.81087 2.81854 2.83239 2.83952 2.85843 2.86600 2.87265 2.88752 2.89995 2.90220 2.92391 2.93711 2.93973 2.94811 2.98951 3.01858 3.06190 3.06772 3.08060 3.08408 3.10412 3.12874 3.13847 3.14481 3.16495 3.17520 3.20290 3.22281 3.25463 3.27483 3.31259 3.33099 3.33821 3.34852 3.36700 3.38067 3.39821 3.42259 3.44620 3.47481 3.52581 3.53727 3.57036 3.61820 3.63767 3.66614 3.69132 3.70355 3.71987 3.73694 3.74434 3.75668 3.76712 3.77093 3.79193 3.81292 3.82076 3.82774 3.82982 3.83288 3.85196 3.88967 3.92294 3.93460 3.97149 4.06429 4.08283 4.10331 4.12051 4.12633 4.17115 4.19488 4.20125 4.22073 4.23118 4.26645 4.31104 4.56126 4.70695 4.77309 4.83812 4.85036 4.91847 4.94680 4.98583 5.01353 5.03845 5.11553 5.14190 5.20047 5.43065 5.45455 5.74715 5.87073 5.93828 6.28526 6.31826 6.34165 6.36801 6.37341 6.38102 6.40540 6.46955 6.75020 6.76801 9.83130 23.47834 23.60329 23.61250 23.87801 23.91590 23.92135 23.93116 23.93623 23.99335 24.02148 24.04438 24.09000 24.11069 24.18068 24.20049 25.96542 26.32300 26.79770 35.44687 49.90623 49.97745 49.99453 50.02660 66.74761 66.76132 66.81124 215.83363 1-A. 7.9174 -0.0056 -3.1835 8.5334 -220.7176 -137.3924 -136.4007 5.3302 1.1265 0.5268 -55.8807 27.4445 28.4362 5.3302 1.1265 0.5268 363.2551 34.5575 -3.7033 -2.8651 -54.9007 -35.9561 34.6595 6.1987 -2.1224 4.9815 -13285.3877 -2192.2814 -811.4989 148.5211 127.6847 94.4731 0.2006 -46.3476 -1.8310 -2150.6811 -1744.5558 -543.9814 -21.7595 23.8656 -2.1809 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6571,-1.2778,-2.4082;-5.0838,1.2533,1.2903;-4.8952,1.4566,-.8667;-5.8189,-.3164,-.0185;.1369,-2.1723,.3431;2.8071,1.8416,.3071;6.1107,-.504,.479;5.3389,1.4057,-.1809;5.1633,.2348,.1707;1.3386,-1.5054,.302;2.6718,.5098,.2717;-1.0463,-1.4495,.2906;1.4226,-.1202,.3244;3.8307,-.3114,.2148;-3.4645,-.1073,.2097;2.4774,-2.3171,.2466;3.711,-1.7095,.2134;-1.5543,-1,-.9311;-1.7515,-1.2309,1.4671;-2.7678,-.3266,-.9772;-2.9682,-.5607,1.4312;1.6296,2.6868,.4439;-4.8017,.5736,.155;2.1174,4.1165,.4699;.5228,.4712,.387;2.3741,-3.3934,.2229;4.6094,-2.3083,.1644;-1.3324,-1.5873,2.3994;-3.1582,.0211,-1.9244;-3.5185,-.389,2.3469;.967,2.5048,-.4061;1.1117,2.4212,1.3694;1.2585,4.785,.5693;2.7867,4.285,1.3168;2.6439,4.3654,-.4544; 0.000000 6.299258 0.000000 5.273964 2.174678 0.000000 5.768777 2.171932 2.171654 0.000000 3.000048 6.315685 6.320983 6.248730 0.000000 5.394894 7.973611 7.800758 8.897785 4.821073 0.000000 7.398516 11.360546 11.259862 11.941392 6.203821 4.055256 0.000000 6.936432 10.527044 10.257157 11.291014 6.335352 2.614955 2.162886 0.000000 6.543441 10.358248 10.185429 10.997635 5.575699 2.855198 1.240310 1.235080 0.000000 3.373398 7.059276 6.999922 7.262578 1.374903 3.655017 4.879275 4.970920 4.204084 0.000000 4.632418 7.857392 7.710483 8.535685 3.691130 1.339107 3.591230 2.849693 2.508706 2.416516 0.000000 2.732157 4.960460 4.959760 4.914993 1.387487 5.067605 7.221606 7.010329 6.435095 2.385510 4.202793 0.000000 3.623923 6.719572 6.619679 7.252270 2.421677 2.401210 4.706272 4.233266 3.760630 1.387919 1.400030 2.804251 0.000000 5.287207 9.114402 8.968636 9.652371 4.138041 2.385700 2.303328 2.319356 1.440883 2.764784 1.421507 5.008589 2.418113 0.000000 4.013070 2.375100 2.377239 2.374636 4.153579 6.568158 9.587165 8.940954 8.634668 5.003231 6.167529 2.766926 4.888483 7.298023 0.000000 4.237183 8.426660 8.356778 8.538235 2.346952 4.172172 4.067150 4.714815 3.705645 1.399617 2.833690 3.629192 2.438210 2.419745 6.339616 0.000000 5.112709 9.342681 9.233496 9.633932 3.606225 3.665556 2.698575 3.536936 2.427230 2.382847 2.451300 4.764987 2.788330 1.403263 7.352174 1.375461 0.000000 1.750446 4.740138 4.147354 4.414374 2.420349 5.350662 7.809362 7.339318 6.918449 3.185040 4.646059 1.397407 3.348487 5.548435 2.397288 4.401878 5.434750 0.000000 4.027171 4.160111 4.748880 4.425651 2.390813 5.618489 7.957348 7.742192 7.186391 3.313835 4.901532 1.388996 3.551738 5.794412 2.403706 4.533595 5.624946 2.417338 0.000000 2.721724 3.605695 2.778059 3.198132 3.686126 6.118054 8.998894 8.327873 8.033436 4.459638 5.643469 2.414993 4.392819 6.705334 1.393580 5.742179 6.730917 1.388622 2.797375 0.000000 4.538344 2.790380 3.614291 3.207440 3.663760 6.355207 9.128842 8.687495 8.266975 4.551438 5.856589 2.405154 4.549539 6.911332 1.394285 5.843188 6.885794 2.787921 1.389505 2.428048 0.000000 5.392725 6.916618 6.767833 8.044368 5.084162 1.455893 5.501163 3.973733 4.309781 4.204641 2.419691 4.928758 2.817121 3.726428 5.814718 5.078994 4.869575 5.061571 5.275137 5.516960 5.714884 0.000000 5.212983 1.352966 1.353546 1.362659 5.653816 7.715248 10.970255 10.180193 9.970792 6.484339 7.474666 4.267884 6.265182 8.677841 1.501604 7.832641 8.813741 3.768463 3.779100 2.495743 2.505453 6.775692 0.000000 6.714169 7.792782 7.618284 9.103490 6.594504 2.382706 6.107006 4.260268 4.943143 5.678070 3.654400 6.404833 4.295757 4.754621 7.004693 6.447504 6.045473 6.451532 6.675194 6.760215 6.975918 1.510898 7.779797 0.000000 3.502127 5.732469 5.647803 6.403262 2.671931 2.665016 5.673081 4.938629 4.651551 2.140034 2.152400 2.482092 1.078612 3.403549 4.032956 3.408067 3.866560 2.866401 3.039188 3.650483 3.787120 2.477225 5.330559 3.979632 0.000000 4.537307 8.851604 8.806387 8.755031 2.551540 5.253613 4.730399 5.655505 4.576768 2.154824 3.914919 3.934724 3.410221 3.408959 6.699814 1.081582 2.150131 4.742629 4.821308 6.106161 6.166362 6.129604 8.199625 7.518384 4.288338 0.000000 5.951167 10.387936 10.274937 10.618332 4.478060 4.526600 2.368183 3.800651 2.602725 3.370718 3.421625 5.721852 3.868915 2.143954 8.368590 2.133534 1.080739 6.395506 6.581697 7.723572 7.878959 5.823043 9.842438 6.897896 4.947237 2.485468 0.000000 4.864662 4.834483 5.711929 5.252591 2.594144 5.768067 7.762785 7.753809 7.105011 3.397017 4.995843 2.132548 3.748076 5.749605 3.395744 4.436404 5.498098 3.389136 1.082525 3.879602 2.160355 5.555605 4.662965 6.939567 3.424769 4.662272 6.388991 0.000000 2.859497 3.944640 2.489284 3.290228 4.561854 6.624117 9.589807 8.783912 8.583882 5.244800 6.249035 3.395500 5.105026 7.316502 2.159762 6.476178 7.399406 2.145193 3.879254 1.081884 3.410979 5.969693 2.707404 7.094838 4.369810 6.846638 8.374039 4.961433 0.000000 5.620438 2.502729 3.953300 3.300303 4.534122 7.010710 9.809395 9.384251 8.972145 5.386975 6.590475 3.386055 5.345834 7.652657 2.156424 6.639315 7.652564 3.870013 2.145991 3.408424 1.082094 6.291611 2.716230 7.455621 4.573149 6.947009 8.631903 2.493594 4.306085 0.000000 4.577533 6.407414 5.972919 7.359118 4.808863 2.081985 6.024454 4.513569 4.805716 4.089107 2.710272 4.491666 2.762563 4.064110 5.180709 5.094861 5.066913 4.349176 4.985436 4.721358 5.315834 1.093046 6.109137 2.165328 2.227449 6.096264 6.062836 5.468360 5.048814 6.006045 0.000000 5.575142 6.305107 6.481827 7.579846 4.806660 2.082950 5.859962 4.615556 4.757356 4.075411 2.700373 4.561090 2.765396 4.024028 5.355390 5.057369 5.015499 4.909627 4.641765 5.301701 5.053833 1.093265 6.313267 2.166702 2.261473 6.059530 6.004441 4.806533 5.902720 5.503810 1.783411 0.000000 7.020895 7.294984 7.142017 8.744085 7.050791 3.336263 7.178158 5.350910 6.009251 6.296608 4.512563 6.652785 4.914084 5.719715 6.809606 7.213167 6.951296 6.605219 6.786620 6.688146 6.869091 2.134508 7.391452 1.092953 4.379862 8.261470 7.855401 7.118205 6.958468 7.262937 2.497204 2.499906 0.000000 7.528595 8.434175 8.472219 9.849413 7.047393 2.643814 5.889419 4.128790 4.833801 6.054350 3.918800 6.973467 4.717089 4.840523 7.719766 6.695358 6.164868 7.199122 7.144460 7.575038 7.524093 2.157552 8.526869 1.092469 4.531446 7.766900 6.936931 7.254148 8.001692 7.915974 3.073901 2.506365 1.773180 0.000000 6.823503 8.511530 8.091349 9.681345 7.047177 2.641223 6.049856 4.012156 4.878517 6.061550 3.923442 6.927219 4.713683 4.871172 7.599931 6.721204 6.203965 6.829312 7.370984 7.181590 7.701807 2.157265 8.377741 1.092479 4.513496 7.793029 6.984546 7.706504 7.395841 8.272095 2.505315 3.074729 1.772981 1.778718 0.000000 C15H11ClF3NO4 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 0 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7974,-1.6589,2.1518;5.0882,1.5794,-1.132;4.9409,1.4053,1.0307;5.8851,-.1723,-.1252;-.0349,-2.0884,-.6983;-2.7911,1.7913,.0723;-6.0454,-.5728,-.4435;-5.3018,1.2145,.5214;-5.1081,.126,-.0291;-1.2497,-1.469,-.5228;-2.6259,.477,-.1239;1.133,-1.3557,-.5427;-1.3646,-.103,-.3054;-3.765,-.3708,-.1891;3.5224,.0133,-.2737;-2.3691,-2.3066,-.5882;-3.6147,-1.745,-.43;1.6568,-1.1095,.7292;1.8082,-.921,-1.676;2.856,-.4236,.8696;3.0104,-.2364,-1.5463;-1.6355,2.6768,.0627;4.8452,.7083,-.1257;-2.155,4.0771,.2911;-.4795,.513,-.2809;-2.2417,-3.3681,-.7516;-4.4985,-2.3658,-.4693;1.3774,-1.1229,-2.6484;3.2586,-.2336,1.8556;3.5373,.1035,-2.4282;-.9512,2.3686,.8574;-1.1317,2.5869,-.9034;-1.3132,4.7742,.2934;-2.8456,4.3713,-.5027;-2.6672,4.1506,1.2532; 0.4102684 0.1032009 0.0926634 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= 616 616 616 616 616 MxSgAt= 35 MxSgA2= 35. 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= 602 RedAO= T EigKep= 1.57D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.21D-07 NBFU= 599 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= 616 612 616 616 616 MxSgAt= 35 MxSgA2= 35. 1 3.11493100e+00 -2.21505840e-03 -1.25249194e+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 17 9 9 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.007324097 -0.001971675 -0.013433357 -0.004888873 0.009032838 0.012738951 -0.001834997 0.009089420 -0.012971531 -0.013665848 -0.011085782 -0.001056440 0.000161247 -0.012347450 0.004412944 0.006522881 0.006931006 -0.000815216 0.026784071 -0.021122536 -0.003171238 0.006790465 0.033347439 -0.002214282 -0.023427081 -0.009018451 0.004271916 0.006666996 0.003178004 -0.000126739 -0.002941294 -0.005961597 0.000058271 -0.005934941 0.004414376 0.001557938 -0.005221827 0.003423284 0.001520924 -0.000351755 -0.001381874 0.000060020 0.001851150 -0.000066242 -0.000274820 0.002191172 -0.004769343 0.000103935 0.001951092 -0.006409042 -0.000624201 -0.004860166 0.001171766 0.003959325 -0.000248270 -0.001833659 0.004442896 -0.002117306 0.001890915 -0.004751330 -0.002317531 0.000492500 0.005133357 -0.009112168 0.006294450 0.001529228 0.014775569 -0.004742412 0.001078075 0.000526207 0.003293168 -0.000044662 0.000640648 -0.001699153 -0.000540077 -0.001537135 -0.000295700 0.000076275 0.001704673 0.001493797 -0.000199757 0.001511299 -0.000340838 -0.000230607 -0.001244603 0.000518959 0.000219380 -0.001409478 0.000973578 -0.000579862 0.000596800 -0.001144867 -0.001182584 0.000847569 -0.001111907 0.000999381 -0.002291959 0.001387802 0.000352084 0.001506345 -0.000866680 0.001437582 0.001052949 -0.000764094 -0.001735781 0.033347439 0.006997330 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1693.91027601163 -1693.91027978228 -0.000003770651 -1693.91027972395 0.000000058332 -1693.91027986208 -0.000000138128 -1693.91027986209 -0.000000000011 -1693.91027986292 -0.000000000831 -1693.91027986287 0.000000000049 -1693.91027986282 0.000000000057 -1693.91027986291 -0.000000000094 -1693.91027986 9 1.688384283651e+03 -8.396271141137e+03 2.808989823340e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774073223 LenY= 3773680721 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) PT177741.900S 2023-03-20T02:29:17.000 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 Cl F F F O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.242888 -0.115685 -0.138426 -0.078687 0.000003 -0.092916 -0.107231 -0.042937 -0.365598 -0.133867 -0.816560 -1.495713 0.888729 -0.057702 -0.800449 -0.530299 0.350950 1.215458 -0.242403 0.070570 0.028128 0.028339 0.836547 -0.682600 0.245498 0.173237 0.188687 0.182130 0.191465 0.185010 0.193878 0.190792 0.171256 0.158823 0.158685 -0.00000 -101.57237 -24.72569 -24.72563 -24.72122 -19.19599 -19.17653 -19.16764 -19.16549 -14.56425 -10.44294 -10.27990 -10.27335 -10.26959 -10.26109 -10.24180 -10.22912 -10.22128 -10.21208 -10.20647 -10.20548 -10.20191 -10.19326 -10.18933 -10.16054 -9.48704 -7.25177 -7.24186 -7.24136 -1.32956 -1.24375 -1.24100 -1.23839 -1.11517 -1.09402 -1.06263 -0.91884 -0.89546 -0.86970 -0.83063 -0.80190 -0.79191 -0.76650 -0.75933 -0.73574 -0.70199 -0.67004 -0.65094 -0.64444 -0.61648 -0.61166 -0.60839 -0.60640 -0.58408 -0.57713 -0.57014 -0.55010 -0.54176 -0.52986 -0.52067 -0.50270 -0.49304 -0.49019 -0.48571 -0.47838 -0.47189 -0.46240 -0.45928 -0.45143 -0.44824 -0.44345 -0.43695 -0.43345 -0.42767 -0.41578 -0.40896 -0.40012 -0.39878 -0.39229 -0.38485 -0.37826 -0.36096 -0.35870 -0.35733 -0.33663 -0.33483 -0.32837 -0.32706 -0.30800 -0.28498 -0.27247 -0.26910 -0.25125 -0.10655 -0.05214 -0.04421 -0.02374 -0.00953 -0.00445 0.00255 0.01530 0.01978 0.02625 0.03056 0.03183 0.03677 0.04390 0.04683 0.04993 0.05387 0.05783 0.06409 0.06630 0.07224 0.07506 0.07671 0.08187 0.08790 0.09082 0.09294 0.09428 0.10030 0.10514 0.10795 0.11215 0.11449 0.11871 0.12159 0.12405 0.12636 0.12720 0.13091 0.13601 0.13781 0.13978 0.14617 0.15020 0.15297 0.15430 0.16092 0.16270 0.16562 0.16651 0.17008 0.17519 0.17791 0.18098 0.18285 0.18514 0.18837 0.19250 0.19502 0.19711 0.20027 0.20370 0.20504 0.20719 0.21178 0.21287 0.21668 0.21794 0.22255 0.22628 0.22845 0.23145 0.23378 0.23704 0.23713 0.24234 0.24251 0.24517 0.25226 0.25434 0.25936 0.26094 0.26205 0.26682 0.26982 0.27319 0.27608 0.27714 0.27961 0.28327 0.28595 0.29156 0.29467 0.29781 0.30202 0.30480 0.30715 0.30904 0.31627 0.32269 0.32671 0.33287 0.33687 0.33925 0.34240 0.35116 0.35359 0.35657 0.36320 0.36384 0.36645 0.37527 0.37654 0.38066 0.38261 0.38706 0.39289 0.39799 0.40326 0.40533 0.41210 0.41888 0.42395 0.43043 0.43381 0.43708 0.44658 0.45287 0.45855 0.46580 0.47272 0.47696 0.48836 0.49111 0.49516 0.50206 0.51141 0.51888 0.52244 0.52829 0.53160 0.54463 0.55242 0.55956 0.56231 0.56610 0.57789 0.58974 0.59059 0.60015 0.60440 0.60498 0.60822 0.61552 0.61831 0.63015 0.63497 0.63985 0.64604 0.65067 0.65391 0.66821 0.66919 0.67634 0.67839 0.68616 0.69625 0.70213 0.71028 0.71283 0.71617 0.72381 0.72859 0.73291 0.74275 0.74348 0.75300 0.75798 0.76715 0.77527 0.77921 0.79550 0.80893 0.81978 0.82975 0.83832 0.84864 0.85496 0.85682 0.86348 0.87533 0.87781 0.88281 0.88914 0.89996 0.91043 0.91360 0.92468 0.92700 0.93309 0.93502 0.95199 0.96164 0.97158 0.98378 0.99118 1.00141 1.00786 1.00959 1.01547 1.02725 1.03020 1.03269 1.04304 1.05142 1.06282 1.06291 1.06425 1.07342 1.07556 1.07930 1.09592 1.10958 1.11380 1.12201 1.13815 1.14378 1.16611 1.17289 1.18628 1.20685 1.21539 1.22539 1.24253 1.25478 1.26136 1.26580 1.27518 1.27809 1.28686 1.30366 1.31887 1.33040 1.34819 1.35516 1.37223 1.39329 1.39485 1.40666 1.41172 1.42371 1.43224 1.44132 1.45647 1.45792 1.46361 1.47723 1.49664 1.50094 1.50641 1.51163 1.51962 1.52836 1.53123 1.54189 1.54747 1.55112 1.55699 1.56091 1.56785 1.57661 1.57945 1.58214 1.59730 1.61172 1.61436 1.62625 1.63180 1.64472 1.65422 1.67254 1.67821 1.68740 1.69512 1.70917 1.70963 1.72991 1.74082 1.74275 1.75005 1.76245 1.78379 1.79617 1.79994 1.80686 1.81556 1.82968 1.83931 1.84657 1.87336 1.87908 1.88531 1.88760 1.90773 1.92092 1.92919 1.94203 1.95154 1.96178 1.97800 1.98054 1.99137 1.99546 2.00839 2.01727 2.02915 2.03313 2.04099 2.06218 2.07085 2.08799 2.09573 2.10748 2.13252 2.14641 2.15520 2.17129 2.17214 2.17940 2.19986 2.20902 2.22720 2.24428 2.24813 2.26667 2.28586 2.30899 2.31635 2.32582 2.34042 2.35479 2.39182 2.41933 2.43964 2.46408 2.47036 2.48195 2.49667 2.50014 2.52864 2.54153 2.56125 2.56377 2.59883 2.60331 2.61588 2.62459 2.64909 2.66353 2.66842 2.67390 2.68468 2.69213 2.69897 2.72555 2.73732 2.74496 2.74853 2.76195 2.76864 2.78103 2.78300 2.79523 2.80405 2.80952 2.81370 2.82875 2.83475 2.85134 2.86128 2.86844 2.87886 2.88403 2.88568 2.91624 2.91996 2.92577 2.92701 2.96750 3.00260 3.04438 3.04805 3.06457 3.06964 3.09708 3.10129 3.10603 3.12965 3.14766 3.15986 3.17964 3.19262 3.23376 3.25132 3.27535 3.30435 3.32004 3.32535 3.33026 3.34315 3.38311 3.39500 3.42404 3.45172 3.51210 3.52262 3.55502 3.59220 3.61597 3.63991 3.65120 3.66316 3.70724 3.73951 3.74679 3.75502 3.75638 3.76456 3.77119 3.78571 3.81103 3.82173 3.82291 3.83802 3.84118 3.87907 3.90867 3.91527 3.95287 4.04923 4.07396 4.08721 4.10024 4.11736 4.15934 4.16017 4.18503 4.19438 4.20399 4.25006 4.29863 4.50992 4.68629 4.72703 4.82400 4.83560 4.89944 4.92080 4.99967 5.02023 5.03605 5.09435 5.13388 5.16978 5.40860 5.42949 5.69716 5.83052 5.89837 6.22251 6.32017 6.32854 6.36897 6.37823 6.38125 6.40145 6.45719 6.71800 6.72885 9.81563 23.46103 23.58872 23.60502 23.86665 23.89672 23.90180 23.90781 23.91740 23.98125 23.99127 24.02278 24.06689 24.09228 24.15701 24.17658 25.94762 26.26043 26.77148 35.39090 49.88397 49.96683 49.97818 49.98753 66.74738 66.75730 66.80762 215.81688 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 Cl F F F O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.261374 -0.129877 -0.131531 -0.090152 -0.021601 -0.116046 -0.122513 -0.072415 -0.293073 -0.138434 -0.676415 -1.360683 0.866532 -0.345774 -0.712858 -0.465678 0.429960 0.984706 -0.152937 0.091518 -0.075392 0.033225 0.842797 -0.682710 0.254746 0.176396 0.192910 0.186245 0.196772 0.187535 0.196487 0.193394 0.173243 0.160285 0.159967 -0.00000 3.17690529e+00 -1.13198001e-01 -1.05244679e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.0749 -0.2877 -2.6751 8.5113 -224.8592 -137.4862 -137.5962 7.4734 -0.9313 0.7307 -58.2120 29.1610 29.0510 7.4734 -0.9313 0.7307 372.3284 38.0507 -7.6681 -8.0731 -70.8327 -5.3593 38.4049 6.3113 -3.7703 10.2640 -13569.3892 -2250.1688 -866.0367 224.6721 -14.8517 102.8575 9.5600 -50.6468 -4.5336 -2148.9603 -1797.9076 -560.4430 -55.9839 22.5478 1.5237 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1693.9102799 7.612E-9 7.655E-6 -42.9155239,21.5960702,21.3194537,-6.7641285,-2.9880427,-0.6764633 C01 [X(C15H11Cl1F3N1O4)] -3.1905631 -0.3619403 0.9499957 0.000005107 0.000005459 -0.000003711 0.000001364 -0.000006479 0.000001702 0.000002330 -0.000005103 0.000002257 0.000005926 -0.000002112 0.000001938 -0.000015615 -0.000004217 -0.000007971 0.000003125 0.000017584 0.000004821 -0.000021137 0.000011768 -0.000004947 -0.000013944 -0.000006237 0.000005538 0.000038149 0.000013050 0.000010269 0.000020509 0.000004891 -0.000005012 -0.000004374 -0.000015100 0.000004107 0.000009171 -0.000003329 -0.000009417 0.000001772 0.000008496 -0.000004437 -0.000011348 0.000000219 -0.000003081 -0.000001299 -0.000000956 -0.000001276 -0.000006664 -0.000000598 -0.000002221 0.000004257 0.000011280 -0.000004158 0.000001455 0.000000159 0.000002605 -0.000003801 -0.000003870 -0.000001319 -0.000001264 -0.000000907 -0.000001380 0.000003940 -0.000008846 -0.000006521 -0.000000194 -0.000004738 0.000003346 -0.000009873 -0.000006594 -0.000012243 -0.000001567 -0.000001150 0.000008854 0.000000965 0.000001758 0.000002890 0.000004574 0.000001520 -0.000008118 0.000002007 0.000001962 -0.000004061 0.000001194 -0.000005461 -0.000005252 0.000001878 0.000003194 -0.000003277 -0.000000611 -0.000007025 -0.000002051 -0.000002101 0.000000457 0.000005264 -0.000002715 -0.000002931 0.000005833 -0.000005033 -0.000000486 0.000010841 -0.000003330 0.000000162 0.000010679 -0.000002849 0.000004179 0.000009506 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6571,-1.2778,-2.4082;-5.0838,1.2533,1.2903;-4.8952,1.4566,-.8667;-5.8189,-.3164,-.0185;.1369,-2.1723,.3431;2.8071,1.8416,.3071;6.1107,-.504,.479;5.3389,1.4057,-.1809;5.1633,.2348,.1707;1.3386,-1.5054,.302;2.6718,.5098,.2717;-1.0463,-1.4495,.2906;1.4226,-.1202,.3244;3.8307,-.3114,.2148;-3.4645,-.1073,.2097;2.4774,-2.3171,.2466;3.711,-1.7095,.2134;-1.5543,-1,-.9311;-1.7515,-1.2309,1.4671;-2.7678,-.3266,-.9772;-2.9682,-.5607,1.4312;1.6296,2.6868,.4439;-4.8017,.5736,.155;2.1174,4.1165,.4699;.5228,.4712,.387;2.3741,-3.3934,.2229;4.6094,-2.3083,.1644;-1.3324,-1.5873,2.3994;-3.1582,.0211,-1.9244;-3.5185,-.389,2.3469;.967,2.5048,-.4061;1.1117,2.4212,1.3694;1.2585,4.785,.5693;2.7867,4.285,1.3168;2.6439,4.3654,-.4544; Gaussian 16 GINC-BELVIS28 APULGAR Optimization oxyfluorfen CONF8 water EM64L-G16RevC.01 99 C1[X(C15H11ClF3NO4)] 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 0 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6571,-1.2778,-2.4082;-5.0838,1.2533,1.2903;-4.8952,1.4566,-.8667;-5.8189,-.3164,-.0185;.1369,-2.1723,.3431;2.8071,1.8416,.3071;6.1107,-.504,.479;5.3389,1.4057,-.1809;5.1633,.2348,.1707;1.3386,-1.5054,.302;2.6718,.5098,.2717;-1.0463,-1.4495,.2906;1.4226,-.1202,.3244;3.8307,-.3114,.2148;-3.4645,-.1073,.2097;2.4774,-2.3171,.2466;3.711,-1.7095,.2134;-1.5543,-1,-.9311;-1.7515,-1.2309,1.4671;-2.7678,-.3266,-.9772;-2.9682,-.5607,1.4312;1.6296,2.6868,.4439;-4.8017,.5736,.155;2.1174,4.1165,.4699;.5228,.4712,.387;2.3741,-3.3934,.2229;4.6094,-2.3083,.1644;-1.3324,-1.5873,2.3994;-3.1582,.0211,-1.9244;-3.5185,-.389,2.3469;.967,2.5048,-.4061;1.1117,2.4212,1.3694;1.2585,4.785,.5693;2.7867,4.285,1.3168;2.6439,4.3654,-.4544; Optimization oxyfluorfen CONF8 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/14_herbicides/oxyfluorfen/gaussian/water/CONF8/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 1 2 3 4 5 5 6 6 7 8 9 10 10 11 11 12 12 13 14 15 15 15 16 16 17 18 19 19 20 21 22 22 22 24 24 24 18 23 23 23 10 12 11 22 9 9 14 13 16 13 14 18 19 25 17 20 21 23 17 26 27 20 21 28 29 30 24 31 32 33 34 35 1.7504 1.353 1.3535 1.3627 1.3749 1.3875 1.3391 1.4559 1.2403 1.2351 1.4409 1.3879 1.3996 1.4 1.4215 1.3974 1.389 1.0786 1.4033 1.3936 1.3943 1.5016 1.3755 1.0816 1.0807 1.3886 1.3895 1.0825 1.0819 1.0821 1.5109 1.093 1.0933 1.093 1.0925 1.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 11 7 7 8 5 5 13 6 6 13 5 5 18 10 10 11 9 9 11 20 20 21 10 10 17 14 14 16 1 1 12 12 12 21 15 15 18 15 15 19 6 6 6 24 24 31 2 2 2 3 3 4 22 22 22 33 33 34 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 12 22 8 14 14 13 16 16 13 14 14 18 19 19 11 25 25 11 17 17 21 23 23 17 26 26 16 27 27 12 20 20 21 28 28 18 29 29 19 30 30 24 31 32 31 32 32 3 4 15 4 15 15 33 34 35 34 35 35 119.4384 119.8724 121.796 118.2323 119.9673 122.4508 115.533 122.0143 122.4614 119.5514 117.9652 120.7078 118.8793 120.3496 120.1707 119.8453 119.9835 122.4297 117.1635 120.4037 121.1348 119.0443 119.7599 118.3302 120.0157 121.6522 121.1029 118.7607 120.1239 120.0242 119.7925 120.1826 119.9095 118.753 121.3369 119.0049 120.9778 120.0172 119.4158 120.5818 120.0012 106.8446 108.6974 108.7609 111.5101 111.6077 109.3167 106.9309 106.2198 112.5128 106.1677 112.6337 111.9128 109.0646 110.9197 110.896 108.4594 108.4409 108.9925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 10 10 22 22 11 11 11 7 7 8 8 5 5 16 16 5 5 13 13 6 6 14 14 6 6 13 13 5 5 19 19 5 5 18 18 9 9 11 11 21 21 23 23 20 20 23 23 20 20 20 21 21 21 10 10 26 26 1 1 12 12 12 12 28 28 6 6 6 31 31 31 32 32 32 5 5 5 5 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 10 10 12 12 11 11 22 22 22 14 14 14 14 13 13 13 13 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 17 17 17 17 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 24 13 16 18 19 13 14 24 31 32 11 17 11 17 11 25 11 25 17 26 17 26 10 25 10 25 9 17 9 17 1 20 1 20 21 28 21 28 16 27 16 27 18 29 18 29 19 30 19 30 2 3 4 2 3 4 14 27 14 27 15 29 15 29 15 30 15 30 33 34 35 33 34 35 33 34 35 5.644 -174.8478 81.1315 -101.7542 1.8227 -176.4324 179.2536 -60.2878 58.6439 161.0172 -18.3362 -19.7372 160.9095 -179.583 0.6868 0.9404 -178.7898 -179.5347 0.9533 -0.0241 -179.5361 -179.1549 0.5749 -0.8734 178.8564 -1.0581 178.2748 -179.3913 -0.0584 -3.0272 177.2766 179.901 0.2048 -177.1884 3.0786 -0.0636 -179.7966 -179.6525 -0.9363 0.9803 179.6966 -0.5076 179.6282 -177.6591 2.4767 0.649 -179.7529 177.7803 -2.6216 -151.8417 -30.8869 88.6443 30.9669 151.9217 -88.5471 -0.931 -179.6299 178.5726 -0.1263 -179.6188 0.2468 0.0782 179.9437 -0.3569 -179.9573 179.3691 -0.2314 179.8442 -60.7657 60.4914 61.2018 -179.4081 -58.151 -61.3817 58.0084 179.2655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00168 0.00202 0.00279 0.00416 0.00486 0.01219 0.01532 0.01542 0.01601 0.01743 0.01812 0.01870 0.01915 0.01933 0.02100 0.02172 0.02262 0.02444 0.02538 0.02786 0.02813 0.02923 0.03075 0.03429 0.03750 0.04293 0.04433 0.04581 0.06256 0.09758 0.10879 0.10922 0.11098 0.11149 0.11786 0.11870 0.12130 0.12271 0.12291 0.12405 0.12433 0.13421 0.15420 0.16551 0.17138 0.17428 0.17958 0.18786 0.19186 0.19740 0.20102 0.20881 0.21495 0.21926 0.22779 0.23100 0.23471 0.23563 0.23939 0.25559 0.26161 0.26675 0.27881 0.30431 0.31374 0.31732 0.31961 0.32170 0.32982 0.33267 0.33549 0.33699 0.33994 0.34323 0.34785 0.35749 0.36205 0.36275 0.36402 0.36513 0.36560 0.37148 0.38407 0.39518 0.42604 0.42811 0.43319 0.45298 0.46811 0.47072 0.47750 0.49216 0.50204 0.50571 0.51404 0.53376 0.55354 0.61508 0.70942 Angle between quadratic step and forces= 79.53 degrees. 1 2 0.00044728 0.00000016 0.00000014 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 3.30786 2.55673 2.55783 2.57505 2.59819 2.62197 2.53054 2.75124 2.34385 2.33396 2.72287 2.62279 2.64489 2.64567 2.68626 2.64072 2.62482 2.03828 2.65178 2.63348 2.63482 2.83762 2.59924 2.04389 2.04230 2.62412 2.62578 2.04568 2.04446 2.04486 2.85518 2.06556 2.06597 2.06538 2.06447 2.06449 2.08459 2.09217 2.12574 2.06354 2.09382 2.13717 2.01643 2.12955 2.13735 2.08657 2.05888 2.10675 2.07483 2.10050 2.09737 2.09170 2.09411 2.13680 2.04489 2.10144 2.11420 2.07771 2.09020 2.06525 2.09467 2.12323 2.11364 2.07277 2.09656 2.09482 2.09077 2.09758 2.09282 2.07263 2.11773 2.07703 2.11146 2.09469 2.08420 2.10455 2.09442 1.86479 1.89713 1.89823 1.94622 1.94792 1.90794 1.86630 1.85388 1.96372 1.85298 1.96583 1.95325 1.90354 1.93591 1.93550 1.89297 1.89265 1.90228 0.09851 -3.05167 1.41601 -1.77595 0.03181 -3.07933 3.12857 -1.05222 1.02353 2.81028 -0.32003 -0.34448 2.80840 -3.13431 0.01199 0.01641 -3.12047 -3.13347 0.01664 -0.00042 -3.13350 -3.12684 0.01003 -0.01524 3.12163 -0.01847 3.11148 -3.13097 -0.00102 -0.05283 3.09406 3.13986 0.00357 -3.09252 0.05373 -0.00111 -3.13804 -3.13553 -0.01634 0.01711 3.13630 -0.00886 3.13510 -3.10074 0.04323 0.01133 -3.13728 3.10285 -0.04576 -2.65014 -0.53908 1.54714 0.54047 2.65153 -1.54544 -0.01625 -3.13513 3.11668 -0.00220 -3.13494 0.00431 0.00136 3.14061 -0.00623 -3.14085 3.13058 -0.00404 3.13887 -1.06056 1.05577 1.06817 -3.13126 -1.01493 -1.07131 1.01244 3.12877 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00004 -0.00003 0.00005 -0.00003 0.00004 -0.00003 -0.00006 -0.00003 0.00006 0.00001 -0.00003 -0.00002 -0.00004 -0.00002 0.00002 -0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00002 -0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00007 -0.00002 -0.00005 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00008 -0.00007 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00005 0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00021 -0.00020 -0.00004 -0.00007 -0.00015 -0.00017 0.00018 0.00019 0.00019 -0.00026 -0.00023 -0.00030 -0.00027 0.00003 0.00009 0.00002 0.00008 0.00000 0.00001 0.00001 0.00001 -0.00005 -0.00011 -0.00004 -0.00010 0.00006 0.00004 0.00005 0.00002 -0.00006 -0.00004 -0.00003 -0.00001 0.00003 0.00004 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00004 -0.00002 0.00002 -0.00000 -0.00002 0.00002 -0.00001 0.00121 0.00119 0.00126 0.00119 0.00117 0.00124 -0.00002 -0.00002 -0.00003 -0.00003 0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00005 0.00004 0.00004 0.00001 0.00004 -0.00004 -0.00003 0.00005 -0.00003 0.00004 -0.00003 -0.00006 -0.00003 0.00006 0.00001 -0.00003 -0.00002 -0.00004 -0.00002 0.00002 -0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00002 -0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00007 -0.00002 -0.00005 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00008 -0.00007 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00005 0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00021 -0.00020 -0.00004 -0.00007 -0.00015 -0.00017 0.00018 0.00019 0.00019 -0.00026 -0.00023 -0.00030 -0.00027 0.00003 0.00009 0.00002 0.00008 0.00000 0.00001 0.00001 0.00001 -0.00005 -0.00011 -0.00004 -0.00010 0.00006 0.00004 0.00005 0.00002 -0.00006 -0.00004 -0.00003 -0.00001 0.00003 0.00004 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00004 -0.00002 0.00002 -0.00000 -0.00002 0.00002 -0.00001 0.00121 0.00119 0.00126 0.00119 0.00117 0.00124 -0.00002 -0.00002 -0.00003 -0.00003 0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00005 0.00004 0.00004 3.30788 2.55678 2.55779 2.57502 2.59824 2.62194 2.53059 2.75121 2.34379 2.33393 2.72294 2.62280 2.64487 2.64565 2.68622 2.64070 2.62484 2.03828 2.65175 2.63347 2.63483 2.83762 2.59927 2.04389 2.04230 2.62413 2.62576 2.04567 2.04446 2.04487 2.85518 2.06556 2.06598 2.06538 2.06447 2.06449 2.08460 2.09211 2.12581 2.06352 2.09378 2.13716 2.01642 2.12957 2.13736 2.08655 2.05889 2.10677 2.07483 2.10048 2.09735 2.09171 2.09411 2.13678 2.04490 2.10146 2.11419 2.07779 2.09014 2.06524 2.09469 2.12322 2.11363 2.07279 2.09654 2.09480 2.09077 2.09760 2.09281 2.07263 2.11774 2.07702 2.11148 2.09469 2.08421 2.10454 2.09441 1.86479 1.89714 1.89824 1.94622 1.94792 1.90793 1.86630 1.85387 1.96367 1.85301 1.96585 1.95325 1.90353 1.93592 1.93551 1.89297 1.89265 1.90228 0.09830 -3.05187 1.41597 -1.77602 0.03166 -3.07949 3.12875 -1.05203 1.02372 2.81002 -0.32026 -0.34478 2.80813 -3.13429 0.01207 0.01644 -3.12039 -3.13347 0.01665 -0.00041 -3.13348 -3.12689 0.00992 -0.01528 3.12154 -0.01840 3.11152 -3.13092 -0.00100 -0.05289 3.09402 3.13983 0.00356 -3.09249 0.05378 -0.00111 -3.13802 -3.13555 -0.01636 0.01712 3.13630 -0.00886 3.13514 -3.10075 0.04325 0.01133 -3.13730 3.10287 -0.04576 -2.64893 -0.53789 1.54839 0.54167 2.65271 -1.54420 -0.01627 -3.13515 3.11665 -0.00223 -3.13491 0.00430 0.00138 3.14058 -0.00623 -3.14082 3.13057 -0.00403 3.13892 -1.06053 1.05581 1.06821 -3.13123 -1.01490 -1.07127 1.01248 3.12882 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.002971 0.000447 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.379509e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 626 A 602 A 602 969 626 92 92 2205.0056484216 35 35 35 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 -0.0367044134 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.299258 0.000000 5.273964 2.174678 0.000000 5.768777 2.171932 2.171654 0.000000 3.000048 6.315685 6.320983 6.248730 0.000000 5.394894 7.973611 7.800758 8.897785 4.821073 0.000000 7.398516 11.360546 11.259862 11.941392 6.203821 4.055256 0.000000 6.936432 10.527044 10.257157 11.291014 6.335352 2.614955 2.162886 0.000000 6.543441 10.358248 10.185429 10.997635 5.575699 2.855198 1.240310 1.235080 0.000000 3.373398 7.059276 6.999922 7.262578 1.374903 3.655017 4.879275 4.970920 4.204084 0.000000 4.632418 7.857392 7.710483 8.535685 3.691130 1.339107 3.591230 2.849693 2.508706 2.416516 0.000000 2.732157 4.960460 4.959760 4.914993 1.387487 5.067605 7.221606 7.010329 6.435095 2.385510 4.202793 0.000000 3.623923 6.719572 6.619679 7.252270 2.421677 2.401210 4.706272 4.233266 3.760630 1.387919 1.400030 2.804251 0.000000 5.287207 9.114402 8.968636 9.652371 4.138041 2.385700 2.303328 2.319356 1.440883 2.764784 1.421507 5.008589 2.418113 0.000000 4.013070 2.375100 2.377239 2.374636 4.153579 6.568158 9.587165 8.940954 8.634668 5.003231 6.167529 2.766926 4.888483 7.298023 0.000000 4.237183 8.426660 8.356778 8.538235 2.346952 4.172172 4.067150 4.714815 3.705645 1.399617 2.833690 3.629192 2.438210 2.419745 6.339616 0.000000 5.112709 9.342681 9.233496 9.633932 3.606225 3.665556 2.698575 3.536936 2.427230 2.382847 2.451300 4.764987 2.788330 1.403263 7.352174 1.375461 0.000000 1.750446 4.740138 4.147354 4.414374 2.420349 5.350662 7.809362 7.339318 6.918449 3.185040 4.646059 1.397407 3.348487 5.548435 2.397288 4.401878 5.434750 0.000000 4.027171 4.160111 4.748880 4.425651 2.390813 5.618489 7.957348 7.742192 7.186391 3.313835 4.901532 1.388996 3.551738 5.794412 2.403706 4.533595 5.624946 2.417338 0.000000 2.721724 3.605695 2.778059 3.198132 3.686126 6.118054 8.998894 8.327873 8.033436 4.459638 5.643469 2.414993 4.392819 6.705334 1.393580 5.742179 6.730917 1.388622 2.797375 0.000000 4.538344 2.790380 3.614291 3.207440 3.663760 6.355207 9.128842 8.687495 8.266975 4.551438 5.856589 2.405154 4.549539 6.911332 1.394285 5.843188 6.885794 2.787921 1.389505 2.428048 0.000000 5.392725 6.916618 6.767833 8.044368 5.084162 1.455893 5.501163 3.973733 4.309781 4.204641 2.419691 4.928758 2.817121 3.726428 5.814718 5.078994 4.869575 5.061571 5.275137 5.516960 5.714884 0.000000 5.212983 1.352966 1.353546 1.362659 5.653816 7.715248 10.970255 10.180193 9.970792 6.484339 7.474666 4.267884 6.265182 8.677841 1.501604 7.832641 8.813741 3.768463 3.779100 2.495743 2.505453 6.775692 0.000000 6.714169 7.792782 7.618284 9.103490 6.594504 2.382706 6.107006 4.260268 4.943143 5.678070 3.654400 6.404833 4.295757 4.754621 7.004693 6.447504 6.045473 6.451532 6.675194 6.760215 6.975918 1.510898 7.779797 0.000000 3.502127 5.732469 5.647803 6.403262 2.671931 2.665016 5.673081 4.938629 4.651551 2.140034 2.152400 2.482092 1.078612 3.403549 4.032956 3.408067 3.866560 2.866401 3.039188 3.650483 3.787120 2.477225 5.330559 3.979632 0.000000 4.537307 8.851604 8.806387 8.755031 2.551540 5.253613 4.730399 5.655505 4.576768 2.154824 3.914919 3.934724 3.410221 3.408959 6.699814 1.081582 2.150131 4.742629 4.821308 6.106161 6.166362 6.129604 8.199625 7.518384 4.288338 0.000000 5.951167 10.387936 10.274937 10.618332 4.478060 4.526600 2.368183 3.800651 2.602725 3.370718 3.421625 5.721852 3.868915 2.143954 8.368590 2.133534 1.080739 6.395506 6.581697 7.723572 7.878959 5.823043 9.842438 6.897896 4.947237 2.485468 0.000000 4.864662 4.834483 5.711929 5.252591 2.594144 5.768067 7.762785 7.753809 7.105011 3.397017 4.995843 2.132548 3.748076 5.749605 3.395744 4.436404 5.498098 3.389136 1.082525 3.879602 2.160355 5.555605 4.662965 6.939567 3.424769 4.662272 6.388991 0.000000 2.859497 3.944640 2.489284 3.290228 4.561854 6.624117 9.589807 8.783912 8.583882 5.244800 6.249035 3.395500 5.105026 7.316502 2.159762 6.476178 7.399406 2.145193 3.879254 1.081884 3.410979 5.969693 2.707404 7.094838 4.369810 6.846638 8.374039 4.961433 0.000000 5.620438 2.502729 3.953300 3.300303 4.534122 7.010710 9.809395 9.384251 8.972145 5.386975 6.590475 3.386055 5.345834 7.652657 2.156424 6.639315 7.652564 3.870013 2.145991 3.408424 1.082094 6.291611 2.716230 7.455621 4.573149 6.947009 8.631903 2.493594 4.306085 0.000000 4.577533 6.407414 5.972919 7.359118 4.808863 2.081985 6.024454 4.513569 4.805716 4.089107 2.710272 4.491666 2.762563 4.064110 5.180709 5.094861 5.066913 4.349176 4.985436 4.721358 5.315834 1.093046 6.109137 2.165328 2.227449 6.096264 6.062836 5.468360 5.048814 6.006045 0.000000 5.575142 6.305107 6.481827 7.579846 4.806660 2.082950 5.859962 4.615556 4.757356 4.075411 2.700373 4.561090 2.765396 4.024028 5.355390 5.057369 5.015499 4.909627 4.641765 5.301701 5.053833 1.093265 6.313267 2.166702 2.261473 6.059530 6.004441 4.806533 5.902720 5.503810 1.783411 0.000000 7.020895 7.294984 7.142017 8.744085 7.050791 3.336263 7.178158 5.350910 6.009251 6.296608 4.512563 6.652785 4.914084 5.719715 6.809606 7.213167 6.951296 6.605219 6.786620 6.688146 6.869091 2.134508 7.391452 1.092953 4.379862 8.261470 7.855401 7.118205 6.958468 7.262937 2.497204 2.499906 0.000000 7.528595 8.434175 8.472219 9.849413 7.047393 2.643814 5.889419 4.128790 4.833801 6.054350 3.918800 6.973467 4.717089 4.840523 7.719766 6.695358 6.164868 7.199122 7.144460 7.575038 7.524093 2.157552 8.526869 1.092469 4.531446 7.766900 6.936931 7.254148 8.001692 7.915974 3.073901 2.506365 1.773180 0.000000 6.823503 8.511530 8.091349 9.681345 7.047177 2.641223 6.049856 4.012156 4.878517 6.061550 3.923442 6.927219 4.713683 4.871172 7.599931 6.721204 6.203965 6.829312 7.370984 7.181590 7.701807 2.157265 8.377741 1.092479 4.513496 7.793029 6.984546 7.706504 7.395841 8.272095 2.505315 3.074729 1.772981 1.778718 0.000000 C15H11ClF3NO4 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 0 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7974,-1.6589,2.1518;5.0882,1.5794,-1.132;4.9409,1.4053,1.0307;5.8851,-.1723,-.1252;-.0349,-2.0884,-.6983;-2.7911,1.7913,.0723;-6.0454,-.5728,-.4435;-5.3018,1.2145,.5214;-5.1081,.126,-.0291;-1.2497,-1.469,-.5228;-2.6259,.477,-.1239;1.133,-1.3557,-.5427;-1.3646,-.103,-.3054;-3.765,-.3708,-.1891;3.5224,.0133,-.2737;-2.3691,-2.3066,-.5882;-3.6147,-1.745,-.43;1.6568,-1.1095,.7292;1.8082,-.921,-1.676;2.856,-.4236,.8696;3.0104,-.2364,-1.5463;-1.6355,2.6768,.0627;4.8452,.7083,-.1257;-2.155,4.0771,.2911;-.4795,.513,-.2809;-2.2417,-3.3681,-.7516;-4.4985,-2.3658,-.4693;1.3774,-1.1229,-2.6484;3.2586,-.2336,1.8556;3.5373,.1035,-2.4282;-.9512,2.3686,.8574;-1.1317,2.5869,-.9034;-1.3132,4.7742,.2934;-2.8456,4.3713,-.5027;-2.6672,4.1506,1.2532; 0.4102684 0.1032009 0.0926634 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= 602 RedAO= T EigKep= 1.57D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.21D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1693.91027986305 -1693.91027986288 0.000000000171 -1693.91027986 2 1.688384283318e+03 -8.396271141900e+03 2.808989824435e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774073223 LenY= 3773680721 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10844 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 760000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 4.66D-14 1.00D-09 XBig12= 3.76D+02 1.17D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 4.66D-14 1.00D-09 XBig12= 7.35D+01 1.63D+00. 105 vectors produced by pass 2 Test12= 4.66D-14 1.00D-09 XBig12= 5.12D-01 7.28D-02. 105 vectors produced by pass 3 Test12= 4.66D-14 1.00D-09 XBig12= 3.47D-03 6.40D-03. 105 vectors produced by pass 4 Test12= 4.66D-14 1.00D-09 XBig12= 1.35D-05 3.43D-04. 100 vectors produced by pass 5 Test12= 4.66D-14 1.00D-09 XBig12= 3.03D-08 1.46D-05. 62 vectors produced by pass 6 Test12= 4.66D-14 1.00D-09 XBig12= 6.06D-11 5.10D-07. 3 vectors produced by pass 7 Test12= 4.66D-14 1.00D-09 XBig12= 9.24D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 690 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 324.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 412.841 16.516 302.583 -16.461 16.789 258.350 416.759 18.689 334.724 -16.255 24.056 287.273 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT78472S 2023-03-20T03:52:34.000 -101.57237 -24.72569 -24.72563 -24.72122 -19.19599 -19.17653 -19.16764 -19.16549 -14.56425 -10.44294 -10.27990 -10.27335 -10.26959 -10.26109 -10.24180 -10.22912 -10.22128 -10.21208 -10.20647 -10.20548 -10.20191 -10.19326 -10.18933 -10.16054 -9.48704 -7.25177 -7.24186 -7.24136 -1.32956 -1.24375 -1.24100 -1.23839 -1.11517 -1.09402 -1.06263 -0.91884 -0.89546 -0.86970 -0.83063 -0.80190 -0.79191 -0.76650 -0.75933 -0.73574 -0.70199 -0.67004 -0.65094 -0.64444 -0.61648 -0.61166 -0.60839 -0.60640 -0.58408 -0.57713 -0.57014 -0.55010 -0.54176 -0.52986 -0.52067 -0.50270 -0.49304 -0.49019 -0.48571 -0.47838 -0.47189 -0.46240 -0.45928 -0.45143 -0.44824 -0.44345 -0.43695 -0.43345 -0.42767 -0.41578 -0.40896 -0.40012 -0.39878 -0.39229 -0.38485 -0.37826 -0.36096 -0.35870 -0.35733 -0.33663 -0.33483 -0.32837 -0.32706 -0.30800 -0.28498 -0.27247 -0.26910 -0.25125 -0.10655 -0.05214 -0.04421 -0.02374 -0.00953 -0.00445 0.00255 0.01530 0.01978 0.02625 0.03056 0.03183 0.03677 0.04390 0.04683 0.04993 0.05387 0.05783 0.06409 0.06630 0.07224 0.07506 0.07671 0.08187 0.08790 0.09082 0.09294 0.09428 0.10030 0.10514 0.10795 0.11215 0.11449 0.11871 0.12159 0.12405 0.12636 0.12720 0.13091 0.13601 0.13781 0.13978 0.14617 0.15020 0.15297 0.15430 0.16092 0.16270 0.16562 0.16651 0.17008 0.17519 0.17791 0.18098 0.18285 0.18514 0.18837 0.19250 0.19502 0.19711 0.20027 0.20370 0.20504 0.20719 0.21178 0.21287 0.21668 0.21794 0.22255 0.22628 0.22845 0.23145 0.23378 0.23704 0.23713 0.24234 0.24251 0.24517 0.25226 0.25434 0.25936 0.26094 0.26205 0.26682 0.26982 0.27319 0.27608 0.27714 0.27961 0.28327 0.28595 0.29156 0.29467 0.29781 0.30202 0.30480 0.30715 0.30904 0.31627 0.32269 0.32671 0.33287 0.33687 0.33925 0.34240 0.35116 0.35359 0.35657 0.36320 0.36384 0.36645 0.37527 0.37654 0.38066 0.38261 0.38706 0.39289 0.39799 0.40326 0.40533 0.41210 0.41888 0.42395 0.43043 0.43381 0.43708 0.44658 0.45287 0.45855 0.46580 0.47272 0.47696 0.48836 0.49111 0.49516 0.50206 0.51141 0.51888 0.52244 0.52829 0.53160 0.54463 0.55242 0.55956 0.56231 0.56610 0.57789 0.58974 0.59059 0.60015 0.60440 0.60498 0.60822 0.61552 0.61831 0.63015 0.63497 0.63985 0.64604 0.65067 0.65391 0.66821 0.66919 0.67634 0.67839 0.68616 0.69625 0.70213 0.71028 0.71283 0.71617 0.72381 0.72859 0.73291 0.74275 0.74348 0.75300 0.75798 0.76715 0.77527 0.77921 0.79550 0.80893 0.81978 0.82975 0.83832 0.84864 0.85496 0.85682 0.86348 0.87533 0.87781 0.88281 0.88914 0.89996 0.91043 0.91360 0.92468 0.92700 0.93309 0.93502 0.95199 0.96164 0.97158 0.98378 0.99118 1.00141 1.00786 1.00959 1.01547 1.02725 1.03020 1.03269 1.04304 1.05142 1.06282 1.06291 1.06425 1.07342 1.07556 1.07930 1.09592 1.10958 1.11380 1.12201 1.13815 1.14378 1.16611 1.17289 1.18628 1.20685 1.21539 1.22539 1.24253 1.25478 1.26136 1.26580 1.27518 1.27809 1.28686 1.30366 1.31887 1.33040 1.34819 1.35516 1.37223 1.39329 1.39485 1.40666 1.41172 1.42371 1.43224 1.44132 1.45647 1.45792 1.46361 1.47723 1.49664 1.50094 1.50641 1.51163 1.51962 1.52836 1.53123 1.54189 1.54747 1.55112 1.55699 1.56091 1.56785 1.57661 1.57945 1.58214 1.59730 1.61172 1.61436 1.62625 1.63180 1.64472 1.65422 1.67254 1.67821 1.68740 1.69512 1.70917 1.70963 1.72991 1.74082 1.74275 1.75005 1.76245 1.78379 1.79617 1.79994 1.80686 1.81556 1.82968 1.83931 1.84657 1.87336 1.87908 1.88531 1.88760 1.90773 1.92092 1.92919 1.94203 1.95154 1.96178 1.97800 1.98054 1.99137 1.99546 2.00839 2.01727 2.02915 2.03313 2.04099 2.06218 2.07085 2.08799 2.09573 2.10748 2.13252 2.14641 2.15520 2.17129 2.17214 2.17940 2.19986 2.20902 2.22720 2.24428 2.24813 2.26667 2.28586 2.30899 2.31635 2.32582 2.34042 2.35479 2.39182 2.41933 2.43964 2.46408 2.47036 2.48195 2.49667 2.50014 2.52864 2.54153 2.56125 2.56377 2.59883 2.60331 2.61588 2.62459 2.64909 2.66353 2.66842 2.67390 2.68468 2.69213 2.69897 2.72555 2.73732 2.74496 2.74853 2.76195 2.76864 2.78103 2.78300 2.79523 2.80405 2.80952 2.81370 2.82875 2.83475 2.85134 2.86128 2.86844 2.87886 2.88403 2.88568 2.91624 2.91996 2.92577 2.92701 2.96750 3.00260 3.04438 3.04805 3.06457 3.06964 3.09708 3.10129 3.10603 3.12965 3.14766 3.15986 3.17964 3.19262 3.23376 3.25132 3.27535 3.30435 3.32004 3.32535 3.33026 3.34315 3.38311 3.39500 3.42404 3.45172 3.51210 3.52262 3.55502 3.59220 3.61597 3.63991 3.65120 3.66316 3.70724 3.73951 3.74679 3.75502 3.75638 3.76456 3.77119 3.78571 3.81103 3.82173 3.82291 3.83802 3.84118 3.87907 3.90867 3.91527 3.95287 4.04923 4.07396 4.08721 4.10024 4.11736 4.15934 4.16017 4.18503 4.19438 4.20399 4.25006 4.29863 4.50992 4.68629 4.72703 4.82400 4.83560 4.89944 4.92080 4.99967 5.02023 5.03605 5.09435 5.13388 5.16978 5.40860 5.42949 5.69716 5.83052 5.89837 6.22251 6.32017 6.32854 6.36897 6.37823 6.38125 6.40145 6.45719 6.71800 6.72885 9.81563 23.46103 23.58872 23.60502 23.86665 23.89672 23.90180 23.90781 23.91740 23.98125 23.99127 24.02278 24.06689 24.09228 24.15701 24.17658 25.94762 26.26043 26.77148 35.39090 49.88397 49.96683 49.97818 49.98753 66.74738 66.75730 66.80762 215.81688 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 Cl F F F O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.261374 -0.129877 -0.131531 -0.090152 -0.021601 -0.116046 -0.122513 -0.072415 -0.293073 -0.138434 -0.676415 -1.360683 0.866532 -0.345775 -0.712858 -0.465677 0.429960 0.984706 -0.152937 0.091518 -0.075392 0.033225 0.842797 -0.682710 0.254746 0.176396 0.192910 0.186244 0.196772 0.187535 0.196487 0.193394 0.173243 0.160285 0.159967 -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 Cl F F F O O O O N C C C C C C C C C C C C C C C 0.261374 -0.129877 -0.131531 -0.090152 -0.021601 -0.116046 -0.122513 -0.072415 -0.293073 -0.138434 -0.676415 -1.360683 1.121277 -0.345775 -0.712858 -0.289282 0.622871 0.984706 0.033307 0.288289 0.112142 0.423106 0.842797 -0.189216 0.00000 3.17690545e+00 -1.13198064e-01 -1.05244670e+00 4.12840626e+02 1.65158743e+01 3.02583123e+02 -1.64606538e+01 1.67885229e+01 2.58350011e+02 -0.0020 -0.0014 -0.0010 3.6005 6.5756 9.4000 17.9038 22.3619 32.9300 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8116 22.3521 32.8780 35.2600 37.9302 80.9413 86.5144 89.8899 117.4975 130.1204 149.7557 153.5941 179.2474 212.4681 247.2319 257.9251 268.9390 289.0901 297.1476 323.3215 334.7892 370.1216 374.9338 413.5502 431.1015 447.6884 461.4383 485.2836 510.6050 526.0424 571.0778 582.1746 589.6223 629.3078 643.3637 654.7730 671.5231 701.6264 706.0693 721.9803 761.2442 763.3488 789.2803 826.1804 842.9347 850.7491 857.8753 863.4325 881.9523 906.5076 908.4105 980.1206 983.3625 1016.5758 1026.8019 1043.0731 1068.9217 1076.5439 1096.4612 1107.7255 1128.5000 1164.5556 1167.8381 1172.6512 1188.6239 1226.4806 1248.6383 1282.6703 1302.6179 1309.3467 1319.3517 1325.2176 1333.8991 1368.9816 1400.2226 1425.6535 1427.1542 1431.3118 1466.2077 1475.7445 1482.3763 1496.3942 1517.0058 1520.4737 1604.9142 1614.6841 1629.2032 1643.3831 3037.2668 3039.3587 3086.5517 3109.5237 3114.3034 3204.0292 3213.0159 3213.1530 3215.9751 3229.8069 3244.2190 7.1788 10.6891 7.2108 15.9373 13.0983 4.0393 7.7661 6.3902 1.6970 5.4581 9.2970 6.9057 9.3655 6.2917 4.9531 8.9486 1.4563 6.1833 6.2303 7.9103 6.8606 7.6762 7.0811 6.7614 8.0662 3.8033 3.3166 6.7509 7.7284 8.1361 8.2130 8.0584 7.1827 6.0450 4.2968 6.9467 4.3340 7.6454 3.9105 7.0047 3.7545 3.8319 8.0580 1.8107 1.3427 2.5613 2.8000 1.4363 4.8141 3.4685 1.5112 1.3231 1.3954 4.0535 2.9379 10.0367 7.5571 3.1327 6.7919 3.6205 2.0817 1.3203 1.5074 1.8344 1.8310 9.3127 3.0221 1.8642 1.5653 2.9280 1.1028 10.1825 7.1594 6.5944 1.2553 2.5122 3.2893 1.7600 1.0369 5.3906 1.1105 1.3350 2.2838 2.2586 7.8752 7.5990 6.0833 6.1513 1.0363 1.0549 1.1091 1.1019 1.1063 1.0902 1.0932 1.0912 1.0965 1.0949 1.0904 0.0013 0.0031 0.0046 0.0117 0.0111 0.0156 0.0342 0.0304 0.0138 0.0544 0.1228 0.0960 0.1773 0.1673 0.1784 0.3507 0.0621 0.3045 0.3241 0.4872 0.4531 0.6196 0.5865 0.6813 0.8832 0.4491 0.4161 0.9367 1.1872 1.3265 1.5781 1.6092 1.4712 1.4105 1.0479 1.7547 1.1515 2.2175 1.1486 2.1512 1.2819 1.3156 2.9576 0.7282 0.5621 1.0922 1.2141 0.6309 2.2062 1.6793 0.7347 0.7489 0.7950 2.4681 1.8250 6.4339 5.0874 2.1391 4.8109 2.6175 1.5619 1.0550 1.2113 1.4862 1.5241 8.2537 2.7760 1.8070 1.5649 2.9576 1.1310 10.5361 7.5053 7.2815 1.4501 3.0083 3.9472 2.1243 1.3133 6.9169 1.4378 1.7613 3.0966 3.0764 11.9514 11.6730 9.5136 9.7880 5.6327 5.7414 6.2256 6.2776 6.3220 6.5942 6.6494 6.6378 6.6815 6.7293 6.7617 3.9735 0.2608 1.6958 0.4546 2.6261 3.9634 2.6513 0.5289 5.0821 0.9906 2.8495 0.8331 5.8188 0.2324 3.6466 1.9422 2.7514 1.8394 3.1138 1.0208 0.7436 9.6138 5.0747 1.0226 6.2901 9.1545 3.9596 5.0888 8.8092 5.0720 11.8475 6.5779 41.1275 24.5231 16.4975 25.8770 9.6340 50.2306 19.5760 6.6994 30.7527 8.3578 50.0474 13.9199 77.3747 64.4813 27.6779 36.2549 40.3467 45.7973 82.5361 12.4159 11.0298 191.0242 171.6242 510.3908 312.5248 113.5661 364.1161 456.2433 8.0769 13.5203 9.3222 103.0382 89.2426 2758.3218 162.7821 295.8151 43.7927 474.9222 2.0871 29.4164 449.6972 70.0852 3.1076 76.6865 52.9495 201.9853 13.9584 427.2226 30.2988 197.3285 136.2821 163.0248 361.7994 21.3548 483.6025 109.1882 28.9438 29.1393 6.6705 32.0271 61.9330 0.1754 6.0152 0.0688 0.6424 7.1522 5.9967 -0.07 -0.06 -0.10 0.04 0.02 0.12 -0.03 -0.03 0.11 -0.01 -0.01 0.10 0.01 0.03 -0.14 0.01 0.02 -0.08 0.00 -0.03 0.25 0.06 -0.03 0.21 0.03 -0.02 0.18 0.01 0.02 -0.08 0.01 0.01 -0.04 0.01 0.02 -0.09 0.01 0.02 -0.11 0.02 -0.01 0.08 0.00 0.01 0.03 0.01 0.00 0.02 0.02 -0.01 0.09 -0.03 -0.01 -0.06 0.04 0.05 -0.05 -0.04 -0.02 -0.01 0.04 0.04 0.00 -0.01 0.04 -0.23 -0.00 -0.00 0.09 -0.02 0.04 -0.28 0.00 0.03 -0.18 0.02 -0.00 0.03 0.02 -0.02 0.18 0.08 0.08 -0.07 -0.07 -0.05 0.01 0.07 0.06 0.03 0.06 0.10 -0.26 -0.09 -0.02 -0.26 -0.03 0.06 -0.39 -0.09 -0.02 -0.25 0.05 0.10 -0.25 -0.14 0.30 -0.04 0.20 -0.14 -0.01 0.14 -0.08 -0.01 0.06 -0.18 0.05 0.02 0.08 -0.08 -0.09 -0.02 0.04 -0.02 -0.11 0.02 -0.07 -0.13 0.10 -0.04 -0.10 0.04 0.01 0.05 -0.06 -0.05 -0.01 0.00 0.02 0.08 -0.05 -0.03 0.04 -0.04 -0.02 -0.05 0.00 0.08 -0.02 -0.01 0.04 0.01 -0.06 0.02 -0.03 -0.03 -0.04 0.16 -0.04 0.11 -0.03 -0.04 -0.02 0.11 -0.02 0.14 -0.09 -0.02 -0.12 0.02 0.09 0.12 -0.10 0.00 -0.17 -0.01 0.18 -0.05 0.07 -0.05 0.07 0.02 -0.08 0.04 -0.06 -0.03 0.16 -0.09 -0.05 -0.07 0.16 -0.01 0.21 -0.18 -0.02 -0.10 -0.01 0.06 -0.13 0.10 0.07 -0.19 0.02 0.22 -0.19 0.01 0.21 -0.16 -0.09 0.19 0.13 -0.09 0.04 0.07 -0.00 0.04 0.19 -0.15 0.04 0.04 -0.12 -0.13 -0.00 0.08 0.07 -0.11 0.03 -0.01 -0.03 -0.02 -0.12 -0.10 -0.06 0.01 -0.06 -0.03 -0.04 -0.01 0.06 0.06 -0.07 0.03 0.02 -0.01 0.09 0.05 -0.05 0.06 0.06 -0.04 0.00 0.00 0.04 0.02 0.01 0.01 0.03 0.04 -0.01 0.00 0.01 0.06 -0.01 0.04 -0.06 0.17 0.04 0.09 -0.05 0.02 -0.04 0.13 0.03 -0.15 0.08 -0.07 0.08 -0.06 -0.01 -0.21 0.07 -0.18 -0.06 0.07 0.08 0.04 0.04 0.04 0.01 -0.02 -0.00 -0.12 0.25 0.05 0.15 -0.13 0.01 -0.08 0.19 0.02 -0.14 0.17 -0.04 -0.14 0.02 -0.06 -0.24 0.11 -0.23 -0.22 -0.02 -0.21 -0.22 0.12 -0.19 0.11 -0.14 -0.03 0.27 -0.35 -0.23 -0.18 0.36 -0.20 -0.04 -0.07 0.49 -0.01 0.04 -0.01 -0.04 0.01 0.06 -0.01 0.05 -0.10 -0.03 -0.05 0.11 -0.02 0.00 0.01 -0.01 0.03 0.01 -0.02 0.01 0.04 -0.01 0.04 -0.02 -0.02 0.03 0.04 -0.02 0.01 0.01 0.01 0.02 -0.04 -0.00 0.03 -0.02 -0.01 0.02 -0.02 0.05 -0.04 -0.03 -0.06 0.12 -0.02 0.05 -0.05 -0.03 -0.05 0.11 -0.03 -0.06 0.03 0.03 0.02 -0.01 -0.01 -0.09 0.03 -0.01 -0.02 0.03 0.07 0.00 0.03 -0.05 -0.01 0.01 -0.04 -0.10 0.19 -0.01 0.10 -0.11 -0.04 -0.09 0.17 -0.03 -0.05 0.07 0.03 -0.06 0.02 0.02 -0.10 0.05 -0.03 -0.10 -0.01 -0.01 -0.08 0.04 -0.01 -0.03 0.06 0.04 -0.09 0.05 -0.01 -0.03 0.00 -0.01 -0.00 0.06 -0.06 0.00 -0.06 0.03 0.02 -0.02 0.04 0.06 0.31 -0.47 0.07 -0.24 0.57 0.05 0.03 0.03 0.00 -0.04 0.00 0.03 -0.03 0.04 0.00 -0.06 0.03 0.03 -0.04 0.04 0.03 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.07 -0.01 0.01 -0.08 -0.01 -0.00 0.02 0.02 -0.11 0.02 -0.02 0.02 0.01 0.01 -0.09 0.01 0.01 -0.01 -0.05 -0.03 0.02 -0.02 -0.01 0.00 -0.13 0.03 -0.05 0.06 -0.02 -0.01 -0.10 -0.02 0.03 -0.13 0.04 -0.15 0.02 -0.04 0.07 0.01 0.02 -0.12 -0.00 0.03 0.05 -0.05 -0.02 -0.07 -0.06 -0.01 0.01 -0.21 -0.03 -0.06 -0.13 0.02 0.06 -0.12 -0.01 0.03 0.01 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 0.01 0.01 -0.00 -0.00 0.00 -0.01 0.03 -0.03 0.24 -0.02 -0.04 0.09 -0.01 0.02 -0.05 -0.01 -0.01 0.01 -0.00 0.01 -0.02 0.00 -0.02 0.13 0.00 -0.01 0.00 0.00 -0.02 0.14 -0.01 0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.03 -0.20 -0.01 0.03 -0.17 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 0.01 -0.03 -0.00 0.02 -0.03 0.08 0.00 0.00 -0.00 0.01 0.02 -0.23 0.01 -0.04 0.28 -0.02 0.05 -0.34 -0.02 0.04 -0.30 0.02 -0.03 0.00 -0.00 0.01 0.00 0.02 -0.04 -0.00 0.02 0.13 0.15 0.03 -0.21 0.10 0.01 0.02 -0.36 0.03 -0.16 -0.31 -0.01 0.23 -0.25 -0.05 -0.03 -0.11 -0.03 0.03 0.03 -0.08 -0.01 0.02 0.08 0.08 0.03 -0.00 0.03 -0.11 -0.01 -0.00 0.20 0.06 0.03 -0.20 -0.07 0.07 -0.16 0.00 0.03 -0.06 0.02 0.02 0.09 0.01 0.00 0.17 0.03 -0.03 -0.10 0.02 0.02 0.10 0.02 -0.00 0.17 0.05 -0.08 -0.04 0.03 -0.01 0.25 0.03 -0.02 0.27 0.00 -0.03 -0.09 0.10 -0.10 -0.08 0.01 -0.05 -0.05 0.11 -0.13 -0.05 -0.06 0.06 0.03 0.01 -0.00 0.01 -0.13 0.05 -0.04 0.01 0.03 0.03 0.03 -0.01 0.29 0.03 -0.03 0.32 0.13 -0.12 -0.10 -0.03 -0.03 -0.04 0.15 -0.17 -0.04 0.03 0.16 -0.01 -0.14 0.01 -0.01 -0.18 0.10 -0.18 -0.23 -0.07 -0.01 -0.05 0.09 -0.00 -0.05 0.05 -0.04 0.10 -0.00 0.02 0.07 -0.03 0.02 -0.14 -0.13 -0.01 0.01 -0.01 -0.04 0.06 -0.05 0.10 0.03 0.01 -0.13 -0.01 -0.02 -0.05 0.01 -0.03 -0.03 -0.00 -0.06 0.04 0.01 -0.06 0.08 -0.04 0.07 -0.03 -0.00 -0.07 0.05 0.01 -0.05 0.08 -0.09 0.15 -0.01 0.00 -0.07 0.11 0.01 -0.06 0.12 -0.05 0.08 -0.03 -0.09 0.17 -0.02 -0.07 0.11 -0.02 -0.11 0.22 -0.01 0.12 -0.12 -0.02 -0.02 0.01 0.00 0.24 -0.07 -0.06 -0.01 -0.07 0.02 -0.00 -0.08 0.12 0.00 -0.06 0.13 -0.10 0.20 -0.03 -0.06 0.08 -0.02 -0.13 0.27 -0.01 0.15 -0.12 -0.04 0.05 -0.20 -0.05 0.30 -0.14 -0.17 0.21 -0.06 -0.03 0.32 0.04 -0.03 -0.01 -0.00 -0.02 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.09 0.00 0.01 0.00 0.01 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.03 0.00 0.00 -0.01 0.01 -0.00 0.01 0.01 0.00 -0.01 -0.00 0.01 -0.01 0.01 -0.01 0.04 0.00 -0.01 0.03 -0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.01 0.02 -0.02 0.19 -0.00 0.00 -0.00 -0.02 0.01 -0.08 0.01 -0.00 -0.00 0.01 -0.01 0.06 0.01 -0.01 0.05 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 -0.23 0.00 0.42 0.31 -0.08 0.35 0.00 -0.02 0.20 0.29 -0.01 -0.35 -0.38 0.08 -0.27 0.04 0.05 -0.00 -0.00 0.02 0.02 -0.05 -0.01 0.02 0.16 0.11 0.04 -0.04 0.08 -0.01 -0.07 0.05 -0.04 -0.09 -0.07 -0.03 -0.16 -0.08 0.05 -0.12 -0.05 0.00 -0.06 0.04 0.02 -0.11 0.02 -0.00 -0.02 0.05 -0.01 -0.10 0.03 0.02 -0.09 0.00 0.00 0.10 -0.11 -0.02 -0.05 0.02 0.03 -0.06 0.00 0.02 0.04 -0.02 -0.02 0.00 0.04 -0.01 0.10 -0.12 -0.03 0.05 -0.04 -0.02 0.05 -0.09 -0.01 0.06 -0.02 0.01 0.31 -0.00 -0.03 -0.10 0.02 0.02 -0.03 0.02 0.04 -0.04 -0.02 0.03 -0.02 0.09 -0.01 0.12 -0.17 -0.03 0.04 -0.03 -0.02 -0.01 -0.19 0.00 0.06 -0.16 -0.00 0.45 -0.18 -0.01 0.39 0.14 -0.04 0.30 0.11 -0.04 0.14 0.21 0.06 0.10 0.07 0.14 -0.24 -0.15 0.10 0.02 0.01 0.10 -0.01 -0.08 0.03 0.02 -0.07 -0.01 -0.01 0.11 0.03 0.11 0.08 -0.02 0.04 0.06 0.00 -0.02 -0.08 -0.00 0.02 -0.06 -0.01 -0.02 -0.04 -0.05 0.01 -0.07 -0.00 0.00 -0.03 -0.01 0.02 -0.07 -0.17 -0.04 -0.05 -0.01 -0.03 -0.03 -0.02 0.07 -0.08 -0.08 -0.13 0.08 -0.08 0.11 -0.16 -0.16 -0.12 0.10 -0.15 -0.03 -0.02 -0.01 -0.02 -0.04 0.00 -0.15 -0.07 0.01 0.02 -0.08 0.00 -0.06 -0.05 -0.02 -0.05 -0.01 -0.03 -0.23 0.16 -0.05 0.19 -0.23 -0.18 -0.23 0.22 -0.17 0.00 0.02 -0.02 -0.03 0.02 -0.02 -0.22 0.02 0.02 -0.19 -0.13 0.03 -0.15 -0.14 0.02 0.21 -0.07 0.02 0.14 0.08 0.09 -0.05 -0.05 0.07 -0.12 -0.08 0.04 -0.02 0.00 0.00 -0.04 0.02 -0.01 -0.06 0.01 0.01 -0.06 0.00 0.02 -0.06 0.01 0.00 -0.03 0.01 0.01 -0.05 0.01 0.00 -0.01 -0.01 -0.03 -0.04 0.01 0.02 -0.05 0.02 -0.01 -0.05 0.12 -0.08 -0.04 0.02 -0.01 -0.04 0.02 -0.02 -0.04 0.13 -0.04 0.09 -0.20 -0.05 -0.13 0.27 -0.08 0.09 -0.18 -0.09 -0.01 -0.01 -0.01 -0.03 0.04 0.01 0.05 0.01 0.00 -0.04 0.01 0.03 -0.05 0.02 -0.02 -0.04 0.02 -0.03 0.18 -0.38 -0.05 -0.19 0.41 -0.08 0.19 -0.38 -0.11 -0.01 -0.04 -0.02 -0.02 -0.03 -0.02 0.09 -0.04 -0.01 0.06 0.04 0.01 0.07 0.03 0.01 0.00 -0.04 -0.04 0.07 0.02 -0.02 0.20 0.10 -0.01 0.16 0.09 -0.00 -0.01 -0.01 -0.05 -0.05 -0.14 -0.02 -0.19 0.30 0.04 0.14 0.19 -0.03 -0.06 0.13 0.02 -0.08 -0.12 -0.02 -0.09 -0.14 -0.00 -0.02 0.05 -0.01 -0.10 -0.13 -0.01 -0.12 -0.08 0.02 0.09 0.03 0.07 -0.12 -0.10 -0.00 -0.14 -0.08 0.01 -0.01 0.06 -0.00 0.07 0.04 0.03 0.01 0.06 0.04 0.10 -0.00 0.07 -0.05 -0.18 -0.02 0.13 0.05 0.03 -0.09 -0.20 -0.02 -0.11 -0.13 -0.02 -0.16 -0.10 -0.02 -0.15 -0.07 0.00 0.13 0.05 0.00 -0.04 0.05 0.06 0.13 -0.05 0.07 -0.05 -0.18 -0.01 -0.04 -0.18 -0.01 -0.12 -0.16 0.01 -0.08 -0.23 -0.03 -0.12 -0.24 -0.03 -0.09 -0.02 -0.11 0.06 0.03 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.10 -0.03 0.03 -0.23 -0.01 -0.00 0.04 0.03 -0.00 0.01 0.01 0.00 -0.00 0.03 -0.02 0.24 0.01 -0.01 0.11 0.03 -0.01 -0.01 0.03 -0.05 0.45 0.00 -0.00 -0.01 0.01 0.02 -0.04 0.02 0.01 -0.02 0.01 0.02 -0.10 0.03 0.00 -0.02 -0.00 -0.01 -0.03 0.02 0.02 -0.02 -0.01 0.01 -0.03 -0.02 0.02 -0.13 0.01 0.01 -0.02 0.00 -0.00 0.06 0.03 -0.05 0.57 0.01 0.04 -0.20 0.00 0.03 -0.27 -0.01 -0.02 -0.02 0.02 0.03 -0.03 -0.02 0.01 -0.04 -0.03 -0.06 -0.15 -0.01 0.09 -0.13 0.02 -0.02 0.19 0.03 0.14 0.09 -0.02 -0.15 0.06 -0.09 -0.04 -0.10 0.15 0.08 0.03 -0.01 -0.00 -0.00 0.04 0.03 -0.00 0.01 -0.07 0.23 0.03 -0.00 0.11 -0.06 -0.01 0.04 -0.00 -0.04 0.04 -0.03 0.00 -0.04 -0.00 -0.02 0.06 -0.00 0.03 -0.11 0.01 -0.04 0.05 -0.01 0.01 -0.13 -0.02 0.05 -0.19 0.02 0.03 -0.06 -0.01 -0.02 0.14 -0.02 0.03 -0.06 0.06 0.00 0.01 -0.04 -0.05 0.01 0.05 0.02 -0.02 -0.04 -0.00 -0.03 0.02 0.01 0.09 0.04 0.04 -0.03 -0.01 0.03 -0.02 -0.00 0.00 -0.12 -0.02 -0.05 0.33 -0.02 0.03 -0.05 -0.06 -0.07 0.03 0.07 0.04 -0.03 -0.09 -0.01 -0.06 0.01 0.06 0.12 0.03 -0.02 0.11 -0.06 0.09 -0.47 -0.29 -0.22 0.14 0.31 0.22 0.13 0.01 -0.08 -0.01 -0.11 -0.11 -0.04 -0.20 -0.16 0.00 0.16 0.06 0.01 0.01 0.14 0.08 -0.00 -0.02 0.01 0.05 0.01 0.01 0.20 -0.02 -0.02 0.10 -0.03 -0.03 0.00 0.04 0.05 0.01 -0.01 -0.01 -0.11 0.28 0.04 -0.00 0.03 0.01 0.05 -0.06 -0.06 0.03 -0.12 -0.04 0.06 -0.03 0.04 0.05 -0.06 -0.04 -0.14 0.30 0.04 -0.13 0.19 0.00 -0.11 0.21 0.01 0.03 -0.10 -0.04 0.00 -0.04 0.03 -0.00 -0.13 -0.03 -0.00 -0.04 -0.01 -0.01 0.04 0.01 0.13 -0.03 0.07 0.05 -0.06 -0.06 -0.18 0.19 0.03 -0.10 0.27 -0.00 0.14 -0.29 -0.04 -0.01 -0.03 0.04 0.02 -0.04 0.04 -0.02 -0.01 -0.19 -0.12 -0.13 0.06 0.13 0.03 0.05 -0.02 -0.02 -0.01 0.05 0.02 0.00 -0.02 -0.01 -0.00 0.03 0.02 -0.00 -0.00 -0.02 0.06 0.02 -0.01 0.09 0.01 -0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.02 -0.00 0.00 -0.05 0.00 0.00 0.02 0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.02 0.01 -0.03 -0.00 0.01 0.00 0.02 -0.00 -0.02 -0.01 -0.01 -0.00 0.01 -0.08 0.02 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.06 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.04 -0.01 0.02 0.01 0.03 -0.01 -0.02 -0.02 -0.02 0.10 0.03 -0.16 -0.12 0.02 -0.14 0.05 -0.06 0.58 0.38 0.26 -0.23 -0.43 -0.22 -0.21 0.03 0.04 -0.04 -0.13 -0.02 -0.00 -0.02 0.02 0.00 -0.17 -0.10 0.00 0.05 0.11 -0.00 -0.14 -0.03 0.13 -0.11 0.09 0.05 0.20 -0.01 0.00 0.01 -0.01 -0.06 0.06 0.09 0.08 -0.07 -0.00 -0.04 0.08 0.03 -0.02 -0.02 0.09 0.01 -0.03 -0.04 -0.19 -0.02 0.00 0.03 0.11 0.01 0.17 0.05 -0.06 -0.07 0.08 -0.05 -0.01 0.10 -0.03 -0.03 0.08 -0.09 0.03 0.06 0.01 0.01 -0.12 -0.07 -0.03 -0.08 0.00 0.02 0.07 -0.01 -0.01 -0.04 0.12 0.05 0.21 0.00 0.30 0.08 -0.10 -0.10 0.11 -0.05 -0.03 0.11 -0.13 0.02 0.09 0.05 0.04 -0.05 -0.08 -0.10 -0.24 -0.12 -0.08 0.21 -0.18 0.22 0.28 0.22 -0.12 -0.09 0.01 -0.10 -0.08 -0.04 0.01 0.13 0.07 0.01 -0.10 -0.01 -0.03 -0.06 -0.03 -0.05 0.03 0.06 0.12 -0.18 -0.02 -0.07 0.06 0.07 -0.05 0.06 0.08 -0.06 0.05 -0.00 0.08 0.03 0.10 -0.10 -0.05 -0.02 0.04 0.05 0.01 0.09 -0.02 0.09 -0.09 0.02 -0.10 0.25 -0.00 0.01 -0.05 0.07 0.06 -0.20 0.05 -0.07 0.08 0.07 -0.02 0.08 0.00 -0.06 0.05 0.09 -0.03 0.01 -0.01 -0.03 -0.03 -0.14 -0.10 0.05 -0.01 0.03 -0.06 0.07 -0.02 -0.01 -0.03 0.12 -0.12 0.14 0.09 -0.34 0.09 -0.12 0.11 -0.04 -0.11 0.08 0.15 -0.02 -0.01 -0.04 -0.03 -0.05 -0.23 -0.17 0.10 -0.05 -0.13 0.09 0.18 -0.15 -0.24 -0.01 -0.01 0.07 0.25 0.18 0.07 -0.06 -0.04 0.17 0.21 0.07 0.01 0.03 0.03 -0.03 0.09 0.07 -0.05 -0.09 -0.01 -0.23 -0.09 0.04 0.04 0.01 -0.01 0.02 0.24 -0.07 -0.03 0.09 -0.07 -0.06 -0.07 -0.04 0.01 -0.02 0.02 0.01 -0.08 -0.07 -0.02 -0.04 -0.02 0.08 0.03 -0.06 -0.12 -0.01 0.01 -0.03 -0.02 -0.10 0.07 -0.02 -0.08 -0.02 -0.11 -0.08 0.02 -0.04 -0.03 0.02 -0.09 -0.03 -0.05 -0.05 -0.01 -0.02 -0.13 0.13 0.02 0.06 0.04 -0.04 0.08 0.23 0.02 -0.02 -0.05 0.08 0.02 -0.10 0.11 -0.04 -0.05 -0.00 -0.05 -0.02 0.02 -0.10 -0.03 -0.05 -0.09 -0.00 -0.04 -0.11 0.12 -0.00 -0.15 0.10 0.01 0.26 0.03 0.02 0.16 0.41 0.02 0.11 0.38 0.03 -0.09 -0.05 0.14 0.16 0.07 -0.01 -0.16 -0.01 -0.06 -0.05 -0.02 -0.11 0.03 0.14 -0.19 0.10 -0.03 -0.00 -0.05 -0.00 0.02 -0.09 -0.01 0.04 -0.05 0.03 -0.03 0.05 0.08 0.02 0.02 0.00 -0.02 0.03 0.07 0.04 0.03 0.05 0.06 -0.03 0.07 -0.11 0.01 -0.01 -0.02 0.05 0.08 0.10 0.02 0.06 -0.01 -0.00 -0.03 0.09 0.06 0.02 0.04 0.04 -0.05 0.02 0.06 -0.01 -0.02 0.15 -0.12 -0.04 -0.01 0.02 -0.07 -0.08 -0.24 -0.02 0.02 0.07 0.08 0.06 0.07 0.17 0.05 0.03 0.00 0.02 -0.00 0.06 0.09 -0.06 -0.00 0.07 -0.03 -0.01 0.16 -0.10 -0.04 0.12 -0.11 -0.05 -0.27 -0.01 0.04 -0.14 -0.41 -0.03 -0.15 -0.43 -0.05 -0.02 -0.01 0.04 -0.01 -0.13 -0.09 -0.12 -0.15 0.04 0.15 0.08 -0.03 0.15 -0.16 -0.09 -0.10 -0.05 0.01 -0.12 0.09 0.03 -0.16 0.06 0.02 -0.11 0.07 0.01 0.17 -0.02 -0.01 0.02 -0.04 -0.02 0.17 -0.19 -0.02 0.10 -0.01 0.00 -0.02 0.02 -0.03 -0.04 0.08 0.01 0.12 0.05 0.03 0.08 0.03 -0.01 0.02 -0.03 0.02 0.07 0.01 -0.01 -0.11 0.19 0.03 -0.05 0.20 0.01 -0.14 -0.02 0.01 0.01 -0.06 -0.02 0.05 0.05 0.00 0.06 0.05 0.02 0.08 0.04 0.05 0.13 -0.03 -0.04 0.04 0.04 -0.00 -0.18 0.33 0.03 -0.11 0.34 0.03 -0.13 -0.04 -0.00 -0.15 -0.04 0.01 0.20 -0.12 -0.03 0.10 0.19 0.00 0.09 0.18 0.01 0.00 0.00 0.02 -0.02 -0.01 0.01 0.17 0.01 0.03 0.09 0.07 0.09 -0.11 -0.01 0.01 -0.15 -0.03 0.02 0.22 -0.07 0.01 0.00 0.03 0.03 0.12 0.06 -0.01 -0.01 0.15 0.05 0.01 0.04 -0.02 -0.07 -0.11 -0.05 0.06 0.15 0.01 0.06 0.08 -0.06 -0.05 0.02 -0.05 0.01 0.15 0.07 0.01 0.10 -0.04 -0.07 -0.06 -0.06 -0.09 -0.07 -0.05 -0.11 0.01 -0.09 -0.11 0.00 -0.05 -0.10 -0.23 -0.02 0.03 0.01 0.03 0.00 -0.24 -0.03 0.07 0.14 0.02 0.07 0.15 0.13 0.02 0.09 -0.07 -0.10 -0.06 -0.05 -0.14 0.04 -0.08 -0.17 0.03 -0.08 -0.11 -0.27 -0.03 -0.12 -0.27 -0.03 0.01 -0.26 -0.03 0.00 -0.24 -0.03 -0.01 -0.24 -0.04 0.04 0.02 -0.05 0.07 0.02 0.02 -0.14 0.06 -0.04 -0.06 -0.06 -0.13 0.02 -0.05 -0.05 -0.12 -0.06 0.01 0.26 -0.06 0.03 -0.14 0.09 0.05 0.10 0.13 0.02 -0.04 -0.14 0.04 0.06 -0.03 -0.02 -0.02 0.07 -0.00 0.02 -0.11 -0.02 0.06 0.09 -0.06 0.06 -0.05 0.11 -0.11 -0.08 0.08 -0.07 0.08 -0.10 0.01 0.03 0.00 0.02 0.12 0.05 0.03 -0.02 0.10 0.11 -0.05 0.12 -0.19 -0.05 0.01 -0.00 -0.00 -0.00 0.03 0.03 -0.00 0.06 -0.16 -0.11 -0.24 -0.10 0.12 -0.12 0.17 -0.19 0.06 0.21 0.01 -0.02 -0.05 0.12 0.19 -0.10 0.15 -0.17 -0.08 -0.01 -0.19 -0.08 0.01 0.20 -0.17 -0.04 0.09 0.19 0.00 0.08 0.18 0.01 0.09 0.06 -0.13 0.12 -0.13 -0.08 -0.17 -0.07 0.06 0.06 0.09 -0.15 -0.12 0.04 -0.00 0.02 0.06 0.01 0.04 -0.06 -0.02 0.16 -0.06 -0.02 0.05 -0.07 -0.03 -0.12 0.08 -0.03 -0.06 0.06 0.01 -0.02 -0.10 0.01 -0.08 0.06 0.04 -0.02 0.00 -0.01 -0.06 0.12 0.19 -0.09 0.04 -0.03 -0.07 -0.00 0.07 0.02 -0.02 -0.02 0.10 -0.16 0.08 -0.02 0.00 0.15 -0.09 0.14 0.23 0.09 -0.02 -0.01 -0.01 0.00 0.01 -0.02 -0.07 -0.01 -0.05 0.02 0.10 -0.04 0.05 -0.02 -0.08 0.01 0.18 0.28 -0.23 0.02 -0.09 -0.12 0.20 -0.13 0.28 0.26 0.07 -0.02 -0.00 0.08 -0.03 -0.01 -0.13 0.06 0.02 -0.06 -0.17 -0.01 -0.06 -0.17 -0.02 0.03 0.03 -0.04 0.04 0.03 0.06 -0.02 0.07 -0.04 -0.01 -0.03 -0.05 -0.02 -0.06 0.02 -0.00 0.01 0.01 -0.07 0.01 0.00 0.03 -0.03 -0.01 -0.02 -0.02 -0.03 0.03 0.06 -0.06 -0.00 0.02 -0.03 0.01 -0.11 -0.01 0.04 0.04 0.05 -0.01 0.00 -0.05 0.03 -0.09 0.05 0.03 0.06 -0.06 0.03 -0.01 0.11 0.07 -0.17 -0.03 -0.14 0.18 0.02 -0.10 0.10 0.04 0.05 -0.15 0.06 0.01 -0.01 -0.00 0.01 -0.01 0.01 -0.00 -0.02 -0.00 0.03 0.04 0.21 0.07 0.06 -0.02 0.06 -0.06 0.29 -0.27 0.49 0.01 -0.31 0.37 0.07 0.10 -0.22 0.07 0.01 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 -0.01 0.01 -0.01 -0.03 -0.00 -0.01 -0.04 -0.00 -0.01 -0.01 -0.00 -0.03 0.01 -0.01 0.01 -0.03 0.00 -0.01 -0.01 0.04 0.03 -0.00 0.01 -0.02 -0.02 0.04 0.04 -0.02 0.02 -0.02 -0.00 0.03 0.02 0.05 -0.05 -0.01 -0.02 -0.15 0.01 0.01 -0.11 0.00 0.05 0.04 0.02 -0.06 0.13 0.01 0.06 -0.19 0.01 0.02 -0.04 -0.04 0.00 -0.12 -0.01 -0.01 0.23 0.00 0.08 0.04 0.02 -0.04 0.02 0.06 -0.01 -0.01 -0.01 0.03 -0.03 -0.05 -0.02 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.04 -0.11 0.48 -0.08 -0.02 0.01 0.00 -0.05 0.68 0.04 -0.16 0.03 0.15 -0.08 -0.03 -0.04 0.02 -0.05 -0.02 0.01 -0.01 -0.07 -0.04 -0.01 0.05 -0.05 0.01 0.02 0.05 0.01 0.02 0.03 0.01 -0.06 -0.01 0.02 -0.07 -0.02 -0.13 0.02 -0.15 0.08 -0.04 0.04 0.10 -0.01 0.12 -0.04 -0.01 0.04 0.01 0.12 -0.06 -0.01 0.05 0.00 0.01 0.06 0.01 0.00 -0.11 -0.04 0.01 -0.06 0.03 0.01 0.13 -0.05 0.07 -0.12 -0.05 -0.02 -0.02 0.02 0.00 0.01 0.13 -0.09 -0.13 -0.07 0.01 -0.11 0.01 -0.02 0.28 -0.26 0.06 0.04 0.10 0.05 0.05 0.19 -0.03 0.11 -0.02 -0.09 0.03 0.01 -0.00 -0.01 0.05 -0.03 -0.01 -0.01 -0.00 -0.08 -0.11 -0.05 -0.19 -0.08 0.02 -0.15 0.08 -0.04 -0.14 0.26 0.09 -0.03 0.54 -0.06 0.12 -0.11 -0.13 0.02 -0.00 0.00 0.03 -0.00 -0.00 -0.06 0.04 0.01 -0.03 -0.05 -0.00 -0.03 -0.05 -0.01 -0.05 -0.03 0.15 0.04 -0.13 -0.01 -0.04 0.07 0.09 -0.02 0.04 -0.13 0.02 -0.04 0.30 -0.01 0.03 0.02 0.03 -0.02 -0.01 0.03 -0.00 0.00 0.02 -0.01 -0.00 -0.02 -0.01 0.02 -0.04 0.03 -0.05 0.04 0.06 -0.24 -0.05 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.04 0.02 -0.04 0.00 -0.07 -0.03 0.00 0.06 -0.08 -0.09 -0.15 0.18 0.12 -0.25 -0.11 -0.08 -0.08 0.21 0.10 -0.08 0.02 -0.00 -0.00 -0.02 0.02 0.08 -0.00 -0.01 -0.00 -0.04 -0.03 0.14 -0.07 0.00 -0.08 -0.03 0.01 0.15 0.32 0.16 -0.33 -0.17 -0.13 -0.05 0.38 0.10 0.02 0.02 -0.00 -0.00 0.00 -0.02 -0.00 -0.03 0.02 0.01 -0.01 -0.04 -0.00 -0.01 -0.04 -0.00 0.02 0.03 -0.03 0.15 -0.12 -0.18 0.10 -0.09 0.22 -0.13 0.24 -0.02 -0.01 0.05 -0.01 0.04 -0.09 -0.01 -0.04 0.06 0.02 -0.12 0.03 0.01 -0.02 0.04 0.01 0.05 0.01 -0.01 0.08 -0.07 -0.03 -0.13 0.15 0.01 0.10 -0.00 0.01 0.03 -0.04 -0.03 -0.13 0.10 0.03 0.10 -0.02 -0.00 0.08 -0.06 -0.01 -0.00 -0.09 -0.01 -0.15 0.04 0.00 0.01 -0.14 0.01 -0.01 -0.23 0.03 -0.04 0.01 0.00 -0.09 0.14 0.03 0.01 0.05 0.00 0.09 0.01 0.04 0.18 -0.02 0.01 0.10 -0.11 0.01 -0.13 -0.04 0.01 0.05 -0.28 0.02 0.15 -0.52 0.01 -0.02 0.05 -0.00 -0.03 0.04 0.01 0.08 -0.04 -0.01 0.04 0.12 0.01 0.03 0.11 0.01 0.00 0.01 -0.02 -0.01 -0.15 0.19 -0.01 0.18 0.02 0.10 -0.02 -0.14 -0.02 0.21 -0.01 0.04 -0.01 0.02 0.14 0.05 0.02 -0.17 0.12 0.04 0.04 0.11 0.07 -0.03 0.03 0.01 -0.09 -0.03 -0.11 0.03 -0.00 0.05 -0.12 -0.02 0.03 -0.01 -0.11 -0.09 -0.07 0.01 -0.06 0.11 -0.18 -0.03 0.07 -0.23 -0.05 0.08 -0.12 0.03 -0.04 -0.12 -0.02 -0.04 0.08 -0.04 -0.12 0.02 -0.09 0.08 0.05 -0.00 -0.01 -0.08 0.11 -0.00 0.04 0.01 -0.11 -0.03 0.19 0.29 -0.16 0.02 0.10 -0.29 0.02 -0.15 -0.18 0.05 -0.05 0.23 -0.07 -0.19 0.07 -0.12 0.09 0.08 -0.00 0.06 0.05 -0.01 -0.05 0.10 0.02 -0.02 -0.00 0.00 -0.02 -0.00 0.00 0.02 0.01 0.02 0.02 0.24 -0.09 0.01 -0.20 -0.21 0.02 -0.02 0.19 -0.05 0.06 0.09 0.02 -0.00 0.02 0.09 0.04 0.01 -0.12 0.08 0.03 0.03 0.07 0.05 -0.02 0.04 0.04 -0.07 -0.01 -0.11 -0.03 0.00 -0.14 -0.07 0.02 0.03 -0.01 -0.09 -0.06 -0.05 -0.00 0.14 0.10 -0.10 -0.03 0.06 -0.18 -0.03 -0.05 -0.09 -0.09 0.05 -0.00 -0.10 -0.12 -0.04 0.13 0.00 0.02 0.17 0.07 0.04 -0.00 0.01 -0.01 -0.15 0.00 0.02 0.00 -0.08 0.02 0.18 0.26 -0.08 -0.03 0.09 -0.24 0.01 0.21 0.07 -0.19 -0.26 -0.08 0.20 0.13 0.09 0.27 0.07 0.05 -0.00 0.04 0.03 -0.01 -0.05 0.08 0.02 -0.01 -0.02 -0.00 -0.02 -0.02 -0.00 0.01 0.00 -0.01 0.04 -0.01 -0.03 0.03 -0.01 0.04 -0.05 0.05 -0.00 0.11 -0.14 -0.05 -0.17 0.29 0.06 0.03 0.02 -0.00 0.02 0.03 -0.00 -0.01 0.01 0.02 0.05 -0.14 -0.02 -0.17 0.22 0.02 0.02 -0.02 0.01 -0.24 -0.08 0.01 0.03 0.08 -0.01 -0.00 -0.06 0.00 0.14 -0.19 -0.03 0.24 0.06 -0.01 -0.05 0.08 0.01 -0.06 0.03 0.01 0.01 -0.05 0.01 -0.02 -0.06 0.00 0.08 -0.02 -0.01 -0.03 0.03 0.00 -0.00 -0.11 -0.01 -0.20 -0.12 0.02 -0.01 -0.21 -0.05 0.20 0.12 -0.00 -0.10 0.04 0.02 0.04 -0.09 0.01 -0.02 -0.06 -0.00 0.03 -0.13 -0.01 0.03 -0.14 -0.03 -0.22 0.14 0.04 -0.08 -0.31 -0.02 -0.08 -0.31 -0.04 -0.00 -0.02 -0.00 0.01 0.01 -0.12 -0.00 0.00 0.14 -0.13 0.00 -0.02 -0.06 -0.10 -0.03 0.03 -0.03 0.01 0.10 -0.01 -0.02 -0.03 0.06 0.02 0.02 0.03 0.06 0.00 0.10 0.03 -0.10 -0.04 -0.10 0.04 -0.20 0.03 -0.03 0.08 0.03 -0.08 -0.10 -0.02 0.21 -0.17 -0.04 0.02 0.07 0.02 -0.08 -0.16 -0.04 -0.12 0.20 0.00 0.04 0.05 0.12 0.04 -0.01 -0.09 0.08 0.03 -0.00 0.08 0.04 -0.00 0.03 0.09 0.02 0.00 0.03 0.00 -0.09 0.16 0.20 0.20 0.09 0.03 -0.00 -0.27 -0.03 -0.11 0.39 0.12 -0.03 0.09 -0.09 -0.21 0.36 -0.05 0.08 0.07 0.00 0.06 0.05 -0.01 -0.04 0.09 0.02 -0.01 -0.00 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 -0.01 0.03 -0.07 0.01 -0.01 0.08 -0.03 0.01 -0.02 0.01 -0.02 -0.02 -0.01 -0.04 0.03 0.01 -0.07 0.37 0.02 0.06 -0.31 -0.01 -0.00 0.01 0.03 0.00 -0.04 0.03 0.01 0.04 0.00 0.01 -0.01 -0.02 0.02 -0.11 0.01 0.02 0.12 -0.00 -0.01 0.00 0.00 -0.00 0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.02 -0.02 0.02 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.05 -0.03 -0.12 -0.09 0.12 -0.80 -0.02 0.08 -0.09 -0.01 0.00 0.03 0.00 -0.01 -0.01 -0.02 -0.00 -0.01 0.03 -0.01 -0.02 -0.07 -0.01 -0.01 0.02 -0.03 -0.02 0.02 -0.02 -0.02 -0.01 0.03 -0.01 -0.01 0.00 -0.02 -0.10 0.03 -0.07 -0.10 0.02 0.05 0.10 -0.16 -0.01 -0.14 -0.09 0.02 -0.05 0.07 0.01 -0.05 0.08 0.03 -0.09 -0.02 -0.02 0.01 -0.01 -0.00 -0.06 0.02 -0.02 0.07 0.06 0.03 -0.19 0.01 0.07 0.08 0.05 0.01 0.11 -0.03 -0.02 0.06 0.27 -0.04 0.07 -0.10 -0.01 0.09 -0.07 -0.02 -0.04 -0.10 -0.04 0.08 0.08 0.25 -0.03 -0.03 -0.22 0.14 0.05 0.03 0.01 -0.01 -0.00 0.13 0.03 0.02 0.01 -0.04 -0.01 0.14 -0.03 -0.02 0.19 -0.09 0.02 0.06 -0.02 -0.01 0.28 -0.12 0.21 0.02 -0.26 -0.19 0.18 -0.38 -0.11 -0.01 -0.04 -0.00 -0.01 -0.04 -0.01 -0.04 0.01 0.01 -0.01 -0.08 -0.01 -0.01 -0.08 -0.01 -0.00 0.01 -0.00 -0.02 -0.01 0.04 -0.02 0.00 -0.04 0.07 -0.02 0.00 0.08 -0.15 -0.05 0.02 -0.04 0.01 0.09 -0.07 -0.06 0.08 0.06 0.01 -0.03 -0.01 0.08 0.10 0.02 -0.02 -0.15 -0.05 -0.13 -0.02 0.04 0.01 -0.09 -0.00 0.03 -0.15 -0.02 0.04 -0.11 0.19 0.00 0.02 0.16 0.07 -0.06 0.02 -0.04 0.01 -0.01 0.01 -0.05 0.07 0.02 0.03 -0.04 -0.00 0.02 -0.05 -0.00 0.05 0.03 -0.00 0.00 -0.02 -0.00 -0.00 0.04 0.01 -0.20 0.14 0.34 -0.00 0.15 0.09 0.05 -0.13 -0.08 0.09 -0.20 0.02 0.20 -0.31 -0.02 0.25 -0.48 -0.03 0.05 0.06 0.01 0.04 0.03 -0.00 -0.02 0.06 0.01 -0.01 0.03 0.01 -0.00 0.02 0.01 0.05 0.03 -0.08 0.05 -0.03 0.08 0.06 -0.06 -0.15 -0.06 0.13 0.02 0.06 0.05 0.05 0.04 -0.05 -0.03 0.03 -0.06 0.01 0.04 0.02 0.04 -0.02 0.06 -0.09 0.05 -0.02 0.07 -0.05 -0.07 0.13 0.00 0.01 0.15 -0.09 -0.04 -0.04 -0.08 0.04 -0.06 -0.06 -0.08 -0.04 0.03 0.05 -0.06 0.03 0.04 0.06 -0.19 -0.14 0.10 0.17 0.06 0.28 -0.24 -0.12 -0.17 0.14 0.10 -0.08 -0.01 0.00 0.00 -0.11 -0.06 -0.01 -0.01 0.02 0.00 -0.16 0.07 -0.36 -0.04 0.04 -0.10 0.08 -0.03 0.12 0.04 0.01 0.35 -0.25 -0.04 -0.18 0.05 0.13 -0.13 0.00 0.02 -0.00 0.01 0.05 0.01 0.03 -0.02 -0.01 0.01 0.06 -0.00 0.01 0.07 0.01 -0.01 -0.01 0.02 -0.02 0.01 -0.02 -0.02 0.02 0.04 0.03 -0.05 -0.00 0.01 -0.05 -0.03 -0.01 0.00 -0.03 0.04 -0.04 0.05 -0.01 0.01 0.07 0.01 0.11 -0.16 0.03 0.00 0.16 -0.04 -0.06 0.23 0.01 -0.04 -0.04 -0.04 0.03 -0.07 -0.05 -0.01 -0.14 -0.01 0.08 0.01 0.02 0.05 -0.11 -0.02 -0.09 0.10 0.03 0.05 -0.03 -0.06 0.01 -0.06 0.07 0.01 0.04 -0.03 -0.05 0.02 0.04 0.02 0.00 0.03 0.01 0.00 0.00 0.01 0.00 -0.11 0.16 -0.69 0.08 0.08 -0.30 0.03 -0.17 0.16 -0.03 0.02 -0.08 0.13 -0.12 0.04 0.05 -0.16 0.03 0.03 -0.01 -0.01 0.03 0.06 -0.01 -0.03 0.05 -0.00 -0.00 -0.03 -0.01 -0.02 0.00 -0.01 -0.00 0.00 0.01 -0.02 0.09 -0.16 -0.05 0.06 0.16 0.04 -0.14 -0.01 0.00 0.10 0.03 0.11 -0.13 -0.03 0.02 -0.08 -0.04 0.09 0.04 0.03 -0.06 0.01 0.01 0.06 -0.05 -0.01 -0.08 -0.08 0.00 -0.10 0.09 -0.02 -0.17 -0.12 -0.02 -0.10 0.11 0.02 0.12 -0.09 0.01 0.11 0.04 -0.00 0.20 0.20 0.02 -0.00 -0.12 -0.06 -0.03 -0.10 0.00 -0.08 0.02 -0.06 -0.10 0.02 0.07 -0.07 -0.02 0.00 0.12 0.08 0.01 -0.02 0.03 0.01 -0.25 -0.02 0.03 -0.08 0.02 0.02 0.26 0.14 0.03 0.03 -0.15 -0.01 -0.31 0.22 -0.00 -0.26 0.16 0.03 -0.03 0.06 0.00 -0.02 0.05 0.02 0.13 -0.15 -0.03 0.03 0.18 0.01 0.04 0.18 0.03 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.01 0.02 -0.01 0.00 -0.03 0.06 0.01 0.04 -0.03 -0.02 0.00 0.03 -0.08 0.00 0.04 -0.08 -0.02 -0.14 0.28 -0.02 -0.02 0.08 0.02 -0.01 0.08 0.06 -0.11 -0.01 -0.01 -0.02 0.01 -0.01 0.06 -0.16 -0.04 0.08 0.01 -0.00 -0.01 -0.10 0.04 0.06 -0.04 -0.04 0.07 -0.00 -0.01 0.02 -0.01 0.01 -0.02 -0.00 0.03 -0.05 -0.00 -0.03 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.36 -0.02 -0.09 0.43 0.06 -0.00 0.53 -0.15 0.28 -0.00 0.10 -0.18 -0.01 0.00 0.01 0.01 -0.01 -0.00 -0.01 -0.03 0.03 0.00 0.05 -0.07 -0.02 0.02 0.04 -0.01 0.01 0.06 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.02 -0.04 0.01 -0.00 0.05 -0.12 -0.04 -0.07 0.06 0.01 0.02 0.02 -0.04 -0.01 0.03 -0.04 -0.00 -0.06 0.14 0.05 -0.02 0.06 0.01 0.00 0.06 -0.12 0.22 0.01 0.07 0.04 0.00 -0.02 -0.03 -0.11 0.08 -0.15 -0.01 -0.03 0.07 -0.04 -0.09 -0.06 -0.02 0.08 -0.13 -0.00 0.02 -0.03 0.00 -0.02 0.05 0.01 -0.06 0.10 0.00 0.05 0.02 -0.00 0.00 0.00 -0.00 0.02 -0.00 -0.00 0.05 0.09 -0.26 0.03 0.04 0.17 -0.04 -0.15 0.26 0.29 -0.53 -0.01 -0.18 0.35 0.02 0.01 -0.02 -0.01 0.03 -0.04 -0.01 0.01 -0.01 -0.02 -0.08 0.11 0.02 -0.02 -0.10 -0.01 -0.03 -0.08 -0.02 0.04 0.03 -0.05 0.01 0.14 -0.17 -0.02 0.08 0.15 0.14 -0.16 0.00 0.23 0.12 0.02 -0.11 0.09 0.03 0.00 0.01 0.01 -0.01 -0.02 -0.01 0.02 -0.01 0.00 0.07 -0.04 -0.02 0.04 0.02 -0.02 0.18 0.00 0.07 0.10 -0.00 0.01 0.01 -0.05 0.01 -0.16 -0.03 0.02 -0.12 0.02 0.00 -0.21 -0.08 -0.02 -0.19 -0.07 0.14 -0.03 -0.02 -0.04 -0.21 -0.14 0.03 -0.03 -0.06 -0.10 0.06 0.02 -0.00 0.04 0.04 0.02 0.02 -0.00 -0.00 0.14 -0.04 -0.02 -0.16 -0.01 0.12 -0.24 -0.06 0.06 -0.39 0.07 0.10 -0.15 -0.25 0.03 -0.04 0.06 -0.06 0.02 -0.06 -0.00 0.01 -0.05 -0.02 -0.12 0.17 0.03 -0.03 -0.14 -0.00 -0.04 -0.13 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.01 0.02 0.00 -0.02 0.02 0.00 0.04 -0.10 0.01 -0.01 0.07 -0.01 0.01 -0.08 -0.01 0.00 -0.00 0.00 -0.01 0.05 0.00 -0.02 0.14 0.01 0.00 0.00 -0.00 0.02 -0.11 0.00 0.01 -0.09 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 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 -0.23 0.05 -0.12 0.79 0.04 -0.08 0.45 0.02 -0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.06 -0.05 -0.06 -0.07 0.06 -0.03 -0.01 0.01 -0.03 0.03 -0.07 -0.05 -0.04 0.07 -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 -0.02 0.00 -0.01 0.01 0.00 0.02 0.02 -0.01 -0.02 -0.01 0.02 -0.00 -0.01 0.00 -0.01 0.08 -0.00 -0.01 0.04 0.00 -0.01 0.00 -0.02 0.01 -0.10 0.01 -0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.04 -0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.05 0.00 -0.00 -0.00 -0.01 0.01 -0.04 0.00 -0.05 0.50 -0.00 -0.02 0.21 -0.00 0.00 0.10 0.03 -0.06 -0.00 -0.00 0.00 0.00 0.03 -0.05 -0.00 -0.25 0.22 0.25 0.29 -0.26 0.13 0.02 -0.02 0.15 -0.15 0.30 0.20 0.18 -0.32 0.09 -0.01 -0.00 0.01 -0.01 -0.02 0.02 -0.00 -0.01 -0.03 0.00 0.01 0.00 0.01 0.00 0.00 -0.05 0.04 0.02 -0.02 -0.12 -0.06 0.07 0.10 0.06 -0.11 0.05 0.01 0.02 -0.03 -0.00 0.04 0.00 -0.01 -0.07 0.08 -0.01 0.11 0.00 -0.01 -0.04 -0.00 0.01 0.01 0.07 0.00 0.01 -0.03 -0.01 -0.02 -0.03 -0.01 0.02 -0.01 -0.04 0.04 -0.09 0.02 0.00 0.02 -0.04 0.03 -0.09 0.05 0.02 0.01 -0.02 -0.00 0.01 0.00 0.01 0.01 -0.02 0.15 -0.05 -0.01 0.03 -0.03 0.01 0.01 -0.08 -0.01 -0.26 0.53 0.02 0.02 -0.08 -0.03 -0.34 0.47 0.05 -0.11 0.06 0.10 0.12 -0.15 0.05 -0.06 0.09 0.08 -0.09 0.05 0.09 0.06 -0.21 0.02 -0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.00 -0.01 -0.02 0.01 -0.00 0.00 0.03 -0.04 -0.01 -0.03 -0.03 -0.01 0.03 0.13 0.07 -0.07 -0.12 -0.06 0.13 -0.05 -0.01 0.04 -0.01 0.01 -0.05 -0.04 0.02 -0.06 0.10 -0.00 -0.08 -0.03 -0.03 0.02 -0.02 -0.01 -0.01 0.06 0.00 -0.01 0.11 0.01 -0.01 0.04 0.01 0.02 -0.02 -0.02 0.04 -0.09 0.01 -0.01 0.02 -0.03 0.03 -0.08 0.03 0.04 0.01 0.02 -0.00 0.01 0.00 0.01 0.03 0.02 -0.13 0.03 0.19 -0.07 0.10 0.05 0.00 0.02 0.02 -0.26 0.50 0.02 0.03 -0.08 -0.02 -0.33 0.49 0.03 0.12 -0.09 -0.09 -0.09 0.09 -0.06 -0.06 0.10 -0.04 0.04 -0.14 -0.07 -0.09 0.11 -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 0.02 -0.01 -0.01 0.01 -0.03 -0.01 -0.04 -0.02 0.02 0.03 0.02 -0.03 0.01 0.00 0.00 -0.01 0.06 0.02 -0.00 0.07 0.00 -0.01 -0.00 0.02 0.03 -0.12 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.02 -0.03 -0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.04 0.00 -0.00 -0.00 0.01 -0.01 0.04 0.08 -0.09 0.69 0.01 -0.04 0.11 -0.01 -0.00 0.01 0.03 -0.04 -0.00 -0.00 -0.01 -0.01 0.01 -0.05 0.00 0.20 -0.18 -0.21 -0.24 0.20 -0.11 -0.02 0.02 -0.12 0.13 -0.26 -0.17 -0.16 0.27 -0.08 -0.02 -0.01 0.03 -0.01 -0.04 0.05 -0.01 -0.02 -0.04 -0.06 0.04 -0.00 0.13 0.18 0.04 -0.13 -0.02 0.01 0.01 0.02 0.01 -0.01 -0.03 -0.02 0.02 -0.01 0.01 0.07 -0.04 -0.03 0.01 -0.06 -0.02 0.06 -0.11 -0.04 0.03 -0.08 0.01 -0.00 -0.00 -0.00 0.13 0.05 0.01 -0.03 0.04 0.02 -0.05 0.03 0.01 -0.00 0.04 -0.16 -0.07 0.03 0.07 -0.00 -0.02 -0.21 -0.13 -0.02 0.22 0.09 0.02 -0.01 0.05 0.01 -0.01 0.04 0.06 0.00 0.03 -0.08 -0.11 -0.18 0.03 -0.03 -0.06 0.04 -0.01 0.24 -0.21 -0.01 -0.21 0.03 -0.15 -0.03 -0.47 0.12 0.02 -0.09 0.00 0.04 -0.10 -0.02 -0.20 0.34 0.07 -0.07 -0.13 0.02 -0.05 -0.15 -0.03 -0.01 -0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.01 -0.01 -0.02 0.01 -0.00 0.14 -0.00 -0.00 0.18 0.12 -0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.03 0.01 -0.00 -0.01 0.11 0.02 0.02 0.03 -0.01 -0.04 0.05 0.01 0.00 -0.01 -0.00 0.05 0.02 0.00 -0.03 -0.03 -0.00 -0.11 -0.09 -0.01 0.01 -0.01 -0.06 -0.02 -0.02 0.03 -0.04 0.02 -0.10 -0.06 -0.05 0.10 -0.16 -0.02 0.01 0.02 0.00 -0.00 -0.06 -0.14 -0.01 -0.07 0.10 0.00 0.04 -0.02 -0.01 -0.13 -0.07 -0.00 -0.00 0.04 0.01 0.00 -0.19 -0.08 -0.15 -0.01 0.07 -0.05 0.18 0.01 -0.05 0.17 0.04 0.34 -0.62 -0.11 0.11 0.21 -0.03 0.11 0.20 0.05 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 0.03 -0.02 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 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.04 0.07 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.03 0.05 0.00 -0.01 0.01 0.00 0.09 -0.15 -0.01 0.01 -0.03 0.00 -0.01 -0.00 0.00 -0.02 0.03 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.02 0.01 -0.00 0.00 -0.01 -0.01 0.00 0.01 -0.02 -0.00 -0.48 0.84 0.03 -0.07 0.10 0.01 -0.00 0.01 0.00 -0.01 0.01 0.00 0.03 -0.05 -0.01 0.01 0.02 -0.00 0.01 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.00 0.03 0.00 -0.00 0.00 0.01 -0.01 0.09 -0.01 0.02 -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 0.01 -0.02 0.07 -0.04 0.08 -0.54 0.07 -0.15 0.80 -0.01 0.02 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.06 0.11 0.00 -0.01 0.02 -0.00 0.06 -0.11 -0.00 0.01 -0.00 -0.00 -0.02 0.02 0.01 0.00 0.01 0.00 -0.00 0.02 -0.00 -0.01 -0.02 -0.03 -0.01 0.03 0.04 0.34 -0.58 -0.03 0.06 -0.12 -0.01 -0.36 0.60 0.03 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.13 -0.09 -0.02 0.01 -0.16 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.07 0.10 0.02 -0.08 0.01 0.00 0.02 0.05 0.00 0.02 0.28 0.05 0.01 0.04 0.01 -0.00 -0.00 -0.00 -0.07 -0.26 -0.03 0.02 0.07 0.00 0.01 -0.01 -0.01 0.02 -0.03 0.00 -0.02 -0.01 -0.05 -0.04 -0.01 0.04 0.05 -0.05 -0.01 -0.01 -0.00 -0.01 0.00 0.08 0.01 -0.13 0.49 0.02 -0.15 -0.28 -0.06 -0.25 0.44 0.13 -0.08 0.15 0.01 -0.03 0.02 -0.05 0.00 -0.10 0.04 0.02 -0.08 0.00 0.03 -0.07 -0.02 -0.09 0.19 0.04 -0.04 0.03 0.02 -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 -0.01 0.01 0.00 -0.13 -0.08 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 -0.02 -0.04 -0.01 -0.00 -0.00 -0.00 0.04 0.02 0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.04 -0.01 0.04 0.04 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.11 0.28 0.02 -0.00 -0.00 -0.00 -0.01 -0.20 -0.02 -0.02 0.11 0.02 -0.15 -0.06 -0.00 0.01 0.08 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 0.08 0.39 0.07 0.07 0.40 0.01 0.29 -0.55 -0.10 0.17 0.00 -0.09 0.18 -0.01 0.05 -0.01 -0.00 0.01 0.02 -0.08 0.05 0.04 -0.07 -0.04 0.22 -0.17 0.00 0.01 0.01 0.01 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.03 -0.02 -0.03 -0.01 -0.02 -0.00 0.01 -0.01 -0.00 0.00 -0.17 -0.03 0.01 0.02 0.00 -0.01 -0.00 -0.00 0.05 0.03 -0.09 0.05 0.01 0.08 -0.00 0.06 -0.01 -0.04 0.05 0.03 -0.00 0.00 0.00 -0.50 0.59 -0.01 0.00 -0.00 -0.00 0.01 -0.04 -0.00 0.02 0.02 0.00 0.00 -0.01 0.00 0.12 0.17 0.03 0.18 -0.20 -0.04 0.12 -0.32 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.01 -0.04 -0.03 -0.07 0.04 -0.03 -0.09 -0.11 -0.03 -0.00 -0.01 -0.10 -0.04 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.11 0.07 0.09 0.01 0.01 -0.00 -0.03 0.01 0.00 0.20 0.08 0.04 -0.01 -0.01 -0.00 0.03 -0.01 0.00 -0.14 -0.10 0.40 -0.10 -0.04 -0.31 -0.04 -0.01 -0.17 -0.01 0.00 0.12 -0.00 0.00 -0.00 0.13 0.26 0.14 0.00 -0.00 -0.00 0.02 0.00 0.01 -0.04 -0.01 0.00 0.07 -0.06 -0.03 -0.07 -0.02 -0.35 0.21 0.08 -0.29 0.26 0.07 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 0.01 -0.01 -0.01 -0.02 -0.02 -0.07 -0.11 -0.03 0.01 -0.02 0.03 0.02 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 -0.00 0.00 -0.03 -0.02 0.00 0.01 0.02 0.00 -0.01 0.01 0.00 0.11 0.05 0.06 -0.01 -0.02 -0.00 -0.01 0.00 0.00 0.01 0.01 -0.12 -0.07 -0.04 0.03 -0.01 -0.01 0.12 0.04 0.04 -0.16 -0.00 -0.01 -0.00 0.08 0.10 0.24 -0.00 0.00 0.00 -0.02 0.06 0.00 -0.06 -0.03 -0.00 -0.03 0.03 0.01 -0.50 -0.28 0.26 -0.39 -0.25 0.33 -0.07 -0.07 -0.29 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.06 0.13 -0.16 0.01 -0.02 -0.09 0.04 -0.01 -0.03 0.00 -0.02 -0.01 -0.01 -0.02 -0.00 -0.01 -0.01 -0.01 0.00 0.02 0.01 -0.02 0.01 0.00 -0.05 0.02 0.00 0.02 0.01 0.00 0.01 0.01 0.03 -0.05 -0.03 -0.00 0.07 -0.02 -0.01 -0.13 -0.07 0.01 0.01 0.04 0.01 -0.00 -0.00 -0.00 0.09 0.05 -0.01 0.02 0.01 -0.00 0.05 0.03 -0.17 -0.05 -0.02 0.08 0.01 0.01 0.00 -0.17 -0.18 0.52 -0.00 -0.00 -0.00 -0.01 -0.08 -0.01 0.18 0.07 -0.00 -0.04 0.05 0.02 0.19 0.13 -0.10 0.35 0.25 -0.35 0.15 0.06 0.25 0.01 0.01 0.00 0.00 0.01 -0.00 0.01 -0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.02 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.08 -0.04 -0.01 -0.04 -0.09 -0.01 -0.06 -0.06 -0.03 0.01 0.06 0.03 -0.07 0.03 0.01 -0.11 0.06 0.01 0.06 0.03 0.00 0.01 0.01 0.00 -0.19 -0.06 0.00 0.31 -0.06 -0.02 0.04 0.02 0.01 0.04 0.10 0.02 -0.06 -0.00 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 -0.02 -0.02 -0.01 0.01 -0.00 -0.00 -0.01 0.04 0.03 0.00 0.04 0.04 -0.05 -0.01 -0.00 -0.00 -0.16 -0.13 -0.01 0.62 0.19 -0.02 -0.34 0.39 0.14 -0.11 -0.04 0.03 -0.09 -0.06 0.05 -0.01 -0.01 -0.02 0.03 0.02 0.01 0.02 0.02 -0.01 0.02 -0.04 -0.01 0.02 0.03 -0.01 0.02 0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.02 0.00 -0.00 -0.00 -0.00 0.03 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 -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 0.00 0.00 -0.00 0.19 -0.12 -0.04 -0.00 0.00 -0.00 -0.19 0.05 0.03 0.13 -0.14 -0.02 -0.07 0.01 0.01 0.04 -0.04 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.17 -0.14 -0.02 0.18 -0.14 -0.05 0.19 -0.37 -0.07 0.06 0.53 -0.01 0.07 0.52 0.13 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.00 -0.00 0.01 0.01 0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.00 -0.01 -0.00 -0.02 -0.01 -0.02 -0.00 0.00 0.00 0.02 -0.01 -0.00 0.02 0.01 -0.02 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.05 -0.03 0.05 0.05 0.03 0.01 0.02 0.01 0.07 -0.06 -0.03 -0.04 0.00 -0.00 -0.00 0.02 0.01 0.05 -0.00 0.00 0.00 -0.04 0.06 0.01 -0.03 -0.01 0.00 -0.05 0.05 0.01 0.55 0.33 -0.26 0.07 0.04 0.05 -0.50 -0.28 -0.39 0.00 0.01 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.05 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 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 0.02 -0.02 0.17 -0.00 -0.00 0.00 -0.01 0.01 -0.11 -0.00 0.01 0.00 -0.04 -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 0.50 0.15 -0.17 -0.52 -0.11 -0.10 0.02 -0.03 0.24 -0.19 0.29 0.16 0.22 -0.31 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 0.04 -0.01 -0.00 -0.01 -0.04 -0.01 0.03 0.03 0.01 0.01 -0.05 -0.03 0.02 -0.01 0.00 -0.08 0.03 0.01 -0.00 0.06 0.01 0.00 0.01 -0.00 0.04 -0.05 -0.01 -0.16 0.12 0.03 0.01 0.00 0.00 0.05 -0.04 -0.01 -0.05 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 0.01 0.03 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.26 -0.35 -0.04 0.84 0.05 -0.05 -0.08 0.04 0.00 0.03 0.02 -0.02 -0.02 -0.01 0.01 -0.07 -0.04 -0.05 -0.00 -0.04 -0.01 -0.05 -0.06 -0.01 0.01 -0.02 0.01 0.00 0.01 -0.00 0.02 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.07 0.04 0.01 -0.01 0.07 0.01 0.02 0.01 0.01 0.01 -0.03 -0.01 -0.02 0.01 0.01 0.15 -0.05 -0.02 -0.01 -0.10 -0.01 -0.05 -0.03 -0.00 0.02 -0.02 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.04 -0.06 -0.01 -0.08 0.03 0.00 -0.01 -0.00 0.01 -0.02 -0.01 -0.00 0.02 0.01 0.00 0.03 0.02 -0.00 0.00 -0.03 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.24 0.36 0.05 0.39 -0.03 -0.03 -0.45 0.54 0.13 -0.01 -0.01 -0.01 0.11 0.06 -0.04 0.15 0.08 0.09 0.05 0.05 -0.00 0.04 0.05 0.00 0.01 -0.02 -0.00 -0.00 0.05 0.01 0.00 0.04 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.17 -0.00 0.00 -0.03 -0.18 -0.02 -0.23 -0.12 -0.08 -0.05 0.15 0.08 0.35 -0.08 -0.00 0.35 -0.04 -0.02 0.03 0.30 0.03 0.09 0.06 -0.02 -0.09 -0.05 0.00 0.01 0.26 0.04 -0.02 -0.01 -0.01 -0.04 -0.04 -0.01 -0.10 -0.19 -0.01 0.03 0.02 -0.03 0.02 0.01 0.03 -0.01 -0.00 -0.01 -0.01 -0.01 0.02 0.05 0.03 0.01 -0.01 -0.01 0.00 -0.01 0.02 -0.00 -0.28 0.22 0.03 0.03 -0.05 -0.01 -0.14 -0.16 -0.08 -0.03 -0.03 0.07 -0.06 -0.04 0.02 -0.11 -0.06 -0.06 -0.10 -0.23 0.02 -0.13 -0.18 -0.05 0.00 0.00 0.01 0.01 0.03 -0.01 0.04 -0.01 0.02 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.01 0.01 0.01 0.01 -0.00 0.00 -0.14 -0.07 -0.01 -0.00 0.06 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.03 -0.01 0.00 0.01 -0.10 -0.01 0.26 0.14 0.02 0.02 -0.00 -0.00 -0.01 -0.03 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.04 0.03 0.00 0.10 0.06 -0.01 0.05 0.03 0.00 -0.07 -0.04 -0.06 -0.06 -0.04 0.04 -0.01 -0.02 -0.00 -0.04 -0.02 -0.01 -0.00 -0.00 -0.00 -0.04 0.08 0.02 0.18 0.03 -0.01 -0.04 0.15 0.03 -0.07 -0.06 0.09 -0.58 -0.34 0.19 -0.38 -0.22 -0.21 0.04 0.07 -0.01 0.04 0.06 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.02 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 -0.03 -0.02 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 -0.02 0.01 0.00 -0.00 -0.03 -0.00 0.08 0.05 -0.09 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.09 -0.05 0.04 -0.01 0.00 -0.00 0.01 0.01 0.00 -0.07 -0.03 -0.07 0.07 0.04 0.05 0.01 0.00 0.02 -0.04 -0.02 0.02 -0.00 -0.00 -0.00 0.12 0.08 0.01 0.00 -0.00 0.00 0.02 -0.03 -0.00 0.04 0.01 0.00 -0.01 0.04 0.01 -0.33 -0.20 0.29 0.63 0.38 -0.30 -0.18 -0.10 -0.08 0.01 0.02 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.03 -0.00 -0.01 -0.01 -0.01 -0.00 -0.02 0.04 0.02 0.04 -0.02 -0.02 0.05 0.07 0.01 -0.14 0.02 0.01 -0.01 0.00 -0.00 0.05 -0.03 -0.01 -0.01 -0.09 -0.02 -0.01 -0.00 -0.01 0.00 0.02 0.00 0.05 -0.02 -0.01 0.01 0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 0.01 0.01 0.00 0.01 -0.00 0.01 0.40 -0.52 -0.08 -0.22 -0.00 0.01 -0.35 0.55 0.12 0.03 0.02 -0.02 -0.03 -0.02 0.01 0.02 0.01 0.02 -0.02 -0.01 -0.01 -0.05 -0.10 0.01 0.01 -0.01 -0.01 0.01 -0.06 -0.01 -0.01 -0.03 -0.00 -0.00 -0.00 0.00 -0.02 -0.03 0.02 -0.01 -0.02 -0.03 -0.03 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 -0.00 0.02 -0.01 -0.00 0.00 -0.00 0.09 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.19 -0.10 -0.08 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.11 0.06 -0.05 0.01 0.00 0.05 -0.05 -0.03 -0.00 -0.06 -0.03 -0.05 0.00 -0.00 -0.00 0.23 0.14 0.03 -0.00 -0.00 -0.00 -0.04 0.05 0.01 0.03 0.00 -0.00 0.03 -0.05 -0.01 0.50 0.30 -0.21 -0.24 -0.14 0.09 0.42 0.23 0.34 0.00 0.00 -0.00 0.01 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 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 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 -0.01 -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 -0.02 0.00 0.00 0.00 0.01 -0.01 0.08 -0.02 0.02 -0.03 0.00 -0.00 -0.00 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.18 0.66 0.09 -0.17 -0.61 -0.05 -0.01 0.02 -0.11 0.12 -0.17 -0.08 -0.13 0.18 -0.01 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 0.01 -0.01 -0.01 0.00 0.04 0.00 -0.05 -0.03 -0.02 -0.02 0.05 0.03 0.11 -0.03 -0.01 -0.04 -0.01 0.00 -0.00 -0.05 -0.01 -0.02 -0.02 0.45 0.02 0.00 -0.00 -0.04 -0.03 -0.00 0.00 -0.01 0.38 -0.01 0.01 0.00 0.03 0.02 0.00 -0.23 -0.12 -0.25 0.22 0.13 -0.19 0.26 0.15 -0.15 -0.21 -0.11 -0.20 -0.01 -0.01 -0.00 -0.03 -0.02 -0.09 0.00 -0.00 0.01 -0.01 0.03 -0.00 0.11 0.03 -0.01 -0.03 0.11 0.01 -0.01 0.01 -0.07 -0.18 -0.10 0.08 0.22 0.11 0.13 0.04 0.09 0.01 0.00 -0.02 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.02 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.14 0.01 -0.00 -0.01 0.16 0.02 -0.19 -0.10 -0.06 -0.07 0.16 0.08 0.37 -0.08 -0.02 -0.22 -0.01 0.01 0.04 -0.25 -0.04 -0.06 -0.04 -0.08 0.04 -0.00 -0.00 -0.12 -0.07 -0.01 0.03 0.02 -0.07 -0.08 0.03 0.01 0.11 0.10 0.02 0.02 0.01 0.05 -0.06 -0.04 0.03 -0.04 -0.02 0.04 0.05 0.03 0.02 -0.02 -0.06 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.00 -0.14 0.26 0.04 0.50 0.11 -0.02 0.13 0.12 -0.01 0.05 0.03 -0.04 0.08 0.05 -0.01 0.05 0.02 0.02 0.13 0.26 0.01 0.09 0.14 0.02 -0.02 0.02 -0.00 -0.02 0.02 0.03 -0.04 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 0.03 -0.01 -0.00 -0.01 0.05 0.01 -0.05 -0.02 -0.02 0.03 -0.08 -0.04 -0.03 0.10 0.06 0.04 0.25 0.04 -0.27 -0.15 0.00 -0.01 0.00 0.01 0.15 -0.21 -0.04 0.23 0.30 0.04 0.00 0.00 0.00 -0.24 -0.04 0.01 0.11 -0.16 -0.03 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.03 -0.06 -0.00 0.00 0.00 0.00 0.03 -0.00 -0.00 -0.07 0.09 0.01 0.15 0.01 0.00 0.21 -0.29 -0.06 0.01 0.01 -0.01 -0.01 -0.00 0.01 0.03 0.02 0.02 0.12 0.36 0.04 0.12 0.38 0.03 -0.04 0.08 0.02 -0.06 0.01 0.08 -0.07 0.02 -0.06 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.02 0.02 0.00 -0.00 0.00 -0.00 -0.02 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.03 -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 -0.01 -0.04 -0.00 -0.00 -0.00 -0.00 0.06 -0.12 -0.02 0.08 -0.13 -0.01 -0.08 -0.01 0.00 -0.04 0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.09 0.26 0.02 0.10 0.29 0.03 -0.38 0.42 0.10 -0.02 0.41 0.23 -0.05 0.46 -0.11 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.04 0.02 0.01 -0.06 -0.05 -0.03 0.01 -0.08 -0.04 0.07 0.15 0.08 0.00 0.07 0.01 0.10 -0.07 -0.02 0.00 0.01 -0.02 -0.10 0.04 0.01 -0.04 0.05 0.01 0.01 0.00 -0.03 0.14 -0.03 -0.01 -0.07 -0.03 -0.00 -0.02 -0.01 0.01 0.01 0.01 0.01 0.02 0.01 0.01 -0.02 -0.01 0.00 -0.01 -0.07 -0.01 -0.00 -0.00 0.01 0.00 0.07 0.01 0.18 -0.37 -0.05 -0.40 -0.10 0.01 -0.13 0.05 0.01 -0.02 -0.01 0.03 -0.05 -0.03 0.05 0.05 0.02 0.06 0.22 0.28 -0.06 0.24 0.30 0.08 0.22 -0.20 -0.05 -0.11 -0.22 -0.00 -0.11 -0.23 -0.03 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.02 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.02 0.03 0.02 0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.05 -0.03 0.13 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.05 -0.04 0.23 0.03 -0.00 -0.00 -0.01 -0.01 -0.00 0.18 0.10 -0.03 -0.09 -0.05 -0.08 -0.15 -0.08 -0.08 0.14 0.08 -0.02 -0.00 -0.01 -0.00 0.03 0.02 -0.06 0.00 0.01 0.00 0.02 -0.04 -0.01 -0.08 -0.01 0.00 -0.03 0.01 0.00 0.07 0.05 -0.20 0.32 0.20 -0.35 -0.41 -0.22 -0.49 0.03 0.05 -0.00 0.03 0.06 0.01 0.03 -0.03 -0.01 -0.02 -0.03 0.00 -0.02 -0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.03 -0.04 -0.00 0.04 0.03 0.02 -0.01 0.06 0.03 -0.04 -0.11 -0.06 0.02 -0.06 -0.01 -0.03 0.08 0.01 0.00 -0.00 0.00 0.02 0.02 0.00 0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.03 0.01 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 -0.11 -0.01 -0.00 -0.00 -0.00 0.02 0.08 0.01 0.07 -0.03 -0.00 0.15 0.04 -0.01 0.04 -0.04 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.22 0.50 0.03 0.23 0.54 0.04 0.22 -0.16 -0.05 -0.19 -0.22 0.07 -0.20 -0.21 -0.09 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -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 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.04 0.02 0.03 -0.02 -0.01 0.07 -0.08 0.69 -0.23 -0.44 -0.00 0.27 0.42 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 -0.03 0.04 0.01 0.04 -0.06 -0.01 -0.09 -0.08 -0.04 0.01 -0.12 -0.06 0.08 0.28 0.13 0.02 -0.27 -0.04 -0.21 0.12 0.03 0.01 -0.01 -0.00 0.09 0.13 0.01 0.07 -0.18 -0.04 -0.00 -0.00 -0.01 -0.09 0.04 0.01 0.02 0.11 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 0.01 0.00 0.00 0.00 0.00 0.04 -0.00 -0.01 0.20 0.01 -0.01 0.54 0.12 -0.01 0.23 -0.15 -0.04 -0.00 -0.01 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 0.08 -0.06 0.00 -0.23 0.00 0.22 -0.26 0.08 -0.16 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 -0.01 -0.01 0.01 0.03 0.01 -0.00 -0.03 -0.00 -0.02 0.02 0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -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 -0.00 -0.00 -0.00 0.00 0.01 -0.06 -0.01 0.00 0.00 0.00 -0.04 0.02 0.01 0.03 -0.01 0.00 0.02 0.01 0.00 -0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.13 0.21 0.21 -0.16 0.28 -0.12 -0.18 0.21 0.02 0.43 -0.03 -0.41 0.48 -0.16 0.29 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.00 -0.03 -0.01 0.06 -0.01 -0.00 -0.03 -0.05 -0.00 0.01 0.01 0.01 -0.03 0.06 0.01 0.05 0.01 -0.00 0.01 0.00 0.00 -0.03 -0.04 -0.00 -0.04 0.05 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.07 0.03 0.01 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 0.16 -0.21 -0.04 0.15 -0.02 -0.01 0.13 -0.19 -0.04 0.03 0.02 -0.02 0.03 0.01 -0.01 0.02 0.01 0.00 0.39 -0.08 -0.41 0.46 -0.18 0.29 -0.10 0.10 0.02 0.20 -0.00 -0.18 0.23 -0.05 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 0.03 0.02 0.01 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.02 0.01 -0.06 -0.03 -0.00 -0.00 0.07 0.01 -0.12 -0.07 -0.05 0.05 -0.05 -0.01 -0.04 0.00 0.00 -0.10 -0.05 -0.01 0.02 0.05 0.01 0.04 -0.06 -0.01 0.05 0.02 0.11 0.12 0.07 -0.07 0.05 0.03 -0.06 0.00 -0.00 0.06 -0.04 0.00 0.00 0.04 0.02 0.01 -0.01 0.00 0.00 -0.18 0.28 0.04 -0.11 0.04 0.01 -0.13 0.17 0.04 -0.32 -0.18 0.17 -0.30 -0.18 0.12 -0.24 -0.13 -0.12 0.28 -0.01 -0.27 0.33 -0.08 0.19 -0.04 0.04 0.01 0.07 -0.00 -0.06 0.08 -0.02 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 0.02 0.03 0.00 -0.01 0.00 0.00 -0.01 0.03 0.01 0.01 -0.05 -0.02 0.09 0.03 -0.00 -0.03 -0.10 -0.01 -0.09 -0.05 -0.04 -0.06 0.07 0.01 0.07 0.01 -0.00 -0.08 -0.04 0.00 -0.00 -0.07 -0.01 -0.09 0.10 0.02 0.04 0.02 0.08 0.08 0.05 -0.05 0.05 0.03 -0.05 0.01 0.00 0.04 0.04 0.00 -0.00 0.03 0.02 0.00 0.01 -0.00 -0.00 0.24 -0.35 -0.05 0.13 -0.07 -0.02 0.19 -0.30 -0.06 -0.22 -0.13 0.11 -0.23 -0.14 0.09 -0.18 -0.10 -0.10 -0.30 -0.01 0.27 -0.35 0.06 -0.20 0.04 -0.04 -0.01 -0.07 0.01 0.06 -0.08 0.02 -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 -0.02 0.02 0.00 0.03 -0.00 -0.00 -0.02 0.00 -0.00 -0.01 0.05 0.02 0.03 -0.10 -0.04 -0.24 -0.25 -0.03 -0.30 -0.12 0.00 0.02 -0.00 0.07 0.15 0.09 0.00 0.18 0.25 0.04 0.05 0.03 -0.08 0.40 0.09 -0.01 -0.19 -0.06 -0.00 0.02 0.01 -0.05 0.05 0.03 -0.04 -0.08 -0.05 0.06 -0.04 -0.02 0.02 0.00 0.03 0.00 -0.01 -0.01 0.01 0.00 -0.01 -0.00 0.13 0.16 0.02 -0.47 -0.01 0.03 -0.17 -0.15 -0.02 -0.04 -0.03 0.02 0.15 0.09 -0.05 0.02 0.01 0.07 -0.06 -0.07 0.02 -0.06 -0.07 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.00 -0.04 -0.04 -0.00 -0.05 -0.01 0.00 0.04 0.03 -0.38 0.03 0.01 -0.00 0.03 0.03 0.00 0.03 -0.00 0.41 0.06 0.01 -0.00 -0.03 -0.01 -0.00 0.08 0.04 0.23 -0.07 -0.05 0.23 0.06 0.04 -0.19 -0.15 -0.07 -0.29 -0.00 0.00 0.00 -0.00 -0.00 -0.05 0.00 -0.00 -0.00 0.01 0.05 0.01 -0.07 -0.00 0.01 -0.03 -0.02 0.00 0.27 0.15 0.08 -0.19 -0.11 -0.09 0.41 0.23 0.13 -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 0.02 0.02 0.00 -0.00 0.01 0.00 0.02 0.02 0.01 0.01 -0.01 -0.00 -0.05 -0.02 -0.01 -0.00 -0.24 -0.04 0.07 -0.15 -0.03 0.04 0.01 -0.02 -0.13 0.27 0.05 -0.01 0.21 0.04 -0.10 -0.05 0.01 -0.15 0.14 0.03 0.20 -0.26 -0.05 -0.08 -0.04 -0.01 -0.10 -0.06 0.03 0.12 0.07 -0.05 0.11 0.06 0.04 0.02 0.02 0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.30 -0.32 -0.05 0.11 0.20 0.03 -0.22 0.33 0.07 0.07 0.04 -0.08 -0.17 -0.10 0.11 -0.11 -0.06 -0.14 -0.09 -0.06 0.06 -0.10 -0.04 -0.05 0.02 -0.03 -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 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.02 -0.00 0.00 -0.07 0.08 0.02 -0.08 0.05 0.01 0.14 0.08 -0.02 0.09 -0.12 -0.02 0.03 -0.06 -0.01 -0.19 -0.11 0.02 0.14 -0.04 -0.01 -0.11 0.10 0.02 -0.19 -0.10 -0.05 -0.24 -0.14 0.06 0.25 0.15 -0.09 0.24 0.13 0.10 -0.01 -0.00 0.00 0.03 0.02 0.00 0.00 0.00 -0.00 -0.13 0.19 0.03 -0.14 -0.09 -0.01 0.06 -0.15 -0.03 0.19 0.11 -0.19 -0.32 -0.19 0.21 -0.23 -0.12 -0.29 0.03 0.01 -0.02 0.03 0.01 0.02 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 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 0.02 -0.04 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.13 0.06 -0.17 -0.10 0.02 0.21 0.42 0.34 0.00 -0.35 0.14 -0.40 -0.25 0.03 0.48 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.06 -0.02 -0.01 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.39 0.18 -0.48 -0.30 0.05 0.61 -0.09 -0.08 -0.00 0.14 -0.06 0.16 0.10 -0.01 -0.20 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -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 -0.08 0.00 -0.00 -0.00 0.00 -0.01 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 0.40 -0.19 0.47 -0.28 0.06 0.54 -0.00 -0.00 0.01 -0.21 0.08 -0.23 0.15 -0.02 -0.28 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -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 -0.09 -0.03 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.02 0.04 0.03 -0.01 -0.05 0.63 0.53 0.00 0.23 -0.11 0.28 0.17 -0.03 -0.35 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.04 0.00 -0.00 -0.00 -0.01 0.01 -0.08 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.20 -0.10 0.23 -0.14 0.03 0.27 0.01 0.01 -0.01 0.41 -0.17 0.46 -0.30 0.04 0.55 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -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 -0.06 -0.00 -0.00 -0.00 -0.02 -0.02 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 0.30 0.14 0.70 0.02 0.01 0.05 0.30 0.19 -0.51 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -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 -0.08 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 0.04 0.01 -0.01 -0.01 -0.00 0.01 0.00 0.02 0.37 0.17 0.90 -0.06 -0.04 0.09 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.08 -0.01 0.02 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.10 0.91 0.14 -0.30 -0.21 -0.01 -0.00 -0.00 -0.01 -0.02 -0.01 -0.04 0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.05 0.00 0.00 0.01 0.03 0.02 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.25 0.12 0.56 -0.04 -0.02 -0.10 -0.37 -0.24 0.63 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 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 -0.07 -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 0.02 0.02 0.00 -0.04 0.36 0.06 0.76 0.53 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 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.07 -0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.81 0.57 0.03 -0.00 0.01 0.00 -0.03 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -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 -0.00 17 9 9 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 9 9 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 34.96885 18.99840 18.99840 18.99840 15.99491 15.99491 15.99491 15.99491 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 361.03287 0.99996 -0.00876 -0.00118 0.00879 0.99967 0.02419 9.7E-4 -0.0242 0.99971 asymmetric 1 0.01969 0.00495 0.00445 0.41027 0.10320 0.09266 633361.6 25.63 32.16 47.30 50.73 54.57 116.46 124.47 129.33 169.05 187.21 215.47 220.99 257.90 305.69 355.71 371.10 386.94 415.94 427.53 465.19 481.69 532.52 539.45 595.01 620.26 644.12 663.91 698.21 734.65 756.86 821.65 837.62 848.34 905.43 925.66 942.07 966.17 1009.48 1015.88 1038.77 1095.26 1098.29 1135.60 1188.69 1212.80 1224.04 1234.29 1242.29 1268.93 1304.26 1307.00 1410.17 1414.84 1462.63 1477.34 1500.75 1537.94 1548.91 1577.56 1593.77 1623.66 1675.54 1680.26 1687.18 1710.16 1764.63 1796.51 1845.48 1874.18 1883.86 1898.25 1906.69 1919.18 1969.66 2014.61 2051.20 2053.36 2059.34 2109.55 2123.27 2132.81 2152.98 2182.63 2187.62 2309.11 2323.17 2344.06 2364.46 4369.95 4372.96 4440.86 4473.91 4480.79 4609.88 4622.81 4623.01 4627.07 4646.97 4667.71 0.241235 0.262710 0.263654 0.187132 -1693.669045 -1693.647570 -1693.646626 -1693.723148 164.853 79.641 161.055 0.000 0.000 0.000 0.889 2.981 43.545 0.889 2.981 35.659 163.076 73.679 81.851 1 0.593 1.986 6.864 2 0.593 1.985 6.413 3 0.594 1.983 5.648 4 0.594 1.982 5.509 5 0.594 1.982 5.364 6 0.600 1.962 3.868 7 0.601 1.959 3.737 8 0.602 1.956 3.662 9 0.608 1.935 3.141 10 0.612 1.923 2.944 11 0.618 1.903 2.675 12 0.619 1.899 2.627 13 0.629 1.868 2.336 14 0.644 1.822 2.022 15 0.661 1.767 1.750 16 0.667 1.749 1.676 17 0.673 1.730 1.603 18 0.686 1.694 1.479 19 0.691 1.679 1.433 20 0.708 1.629 1.293 21 0.716 1.606 1.237 22 0.742 1.534 1.079 23 0.746 1.523 1.060 24 0.777 1.441 0.914 25 0.792 1.402 0.855 26 0.807 1.366 0.803 27 0.819 1.336 0.762 28 0.841 1.283 0.696 29 0.866 1.226 0.632 30 0.881 1.192 0.596 31 0.927 1.094 0.502 32 0.939 1.070 0.481 33 0.947 1.054 0.468 0.842105e-86 -86.074634 -198.194169 0.768296e+25 24.885529 57.301047 0.205644e+10 9.313117 21.444243 0.100000e+01 0.000000 0.000000 0.269634e+09 8.430774 19.412575 0.138560e+08 7.141638 16.444229 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.0749 -0.2877 -2.6751 8.5113 -224.8592 -137.4862 -137.5962 7.4734 -0.9313 0.7307 -58.2120 29.1610 29.0510 7.4734 -0.9313 0.7307 372.3284 38.0507 -7.6681 -8.0731 -70.8327 -5.3593 38.4049 6.3114 -3.7703 10.2640 -13569.3893 -2250.1688 -866.0367 224.6721 -14.8517 102.8575 9.5600 -50.6468 -4.5336 -2148.9603 -1797.9077 -560.4431 -55.9839 22.5478 1.5237 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1693.9102799 4.311E-9 7.655E-6 0.2412347 0.26271 -1693.6475699 -1693.6466257 -1693.7231479 -42.9155256,21.5960718,21.3194538,-6.7641285,-2.988042,-0.6764631 C01 [X(C15H11Cl1F3N1O4)] -3.1905632 -0.3619404 0.9499956 -0.3258685 0.0927352 0.3829662 0.0829187 -0.0924781 -0.1216568 0.3910916 -0.1505906 -0.7624352 -0.6774288 0.2260384 0.214074 0.2139646 -0.6522588 -0.378366 0.2373644 -0.3805155 -0.9454277 -0.6166549 0.1803238 -0.1039514 0.1804891 -0.8075839 0.4199924 -0.1530243 0.4455004 -0.8284247 -1.3373115 -0.2615483 -0.0792502 -0.3482608 -0.7116525 -0.0565738 -0.1157265 -0.05433 -0.3929042 -3.4908421 -0.3456275 -0.0067513 -0.239634 -0.8262823 0.043527 0.1234131 0.067952 -0.3646692 -0.7206377 0.3567749 0.0193702 0.7185157 -2.7201227 -0.1140834 0.0677928 -0.1270534 -0.3641681 -2.2965342 0.4995786 -0.2735501 0.7813812 -0.9793504 0.2453195 -0.3160101 0.2638905 -0.4697648 -1.0785403 -0.4459382 0.0895109 -0.898928 -1.86398 0.4532226 0.0952147 0.4463531 -0.4846387 4.3275344 0.260383 0.1649923 0.6612804 2.5786885 -0.7644935 0.1802589 -0.7327822 0.5572496 3.0762815 0.5819832 -0.0306167 0.5923094 1.2329106 0.0441112 -0.1629677 0.0131562 0.2312647 1.1645983 0.6319805 -0.0237379 -0.5183269 2.3761235 0.0873272 0.0937595 0.0812674 0.2639546 1.8001763 -0.3194207 0.1659564 -0.9197457 0.2465902 -0.0920427 0.0662297 -0.0850476 0.2122819 -0.5853709 -0.604169 -0.0163811 -0.4540528 -1.0803625 -0.02027 0.0055631 0.0220339 -0.2838043 -1.9476492 -0.2003225 0.0583646 -0.9321362 -0.5803566 0.0524449 0.0750305 0.0203423 -0.0349415 -0.4229006 0.0847775 0.0094262 0.276044 -0.3127239 -0.0354059 -0.0271729 -0.0056717 0.0170259 -1.5720284 -0.1553531 0.0245599 0.1838581 -0.1139454 -0.0070949 0.0114992 0.0029341 -0.2453035 0.6451796 0.2622172 -0.0171913 1.1570783 0.4353528 -0.0217955 -0.1661791 -0.056718 -0.074431 0.1571758 -0.1377446 -0.7025622 0.0049791 0.0229743 0.2311301 -0.64702 0.287371 0.9571968 -0.3281503 -0.0224033 0.0302508 0.0484228 -0.0897456 -0.017657 0.1391359 -0.1100344 -0.0685156 -0.0914229 -0.0217136 0.1959478 -0.0273292 -0.0541653 -0.0931829 -0.0410566 -0.0120161 -0.1998555 -0.0027339 -0.0698144 -0.0828997 -0.1318107 -0.0575229 0.0390685 0.0980013 -0.0335948 -0.0398602 0.7866369 -0.6705982 -0.0486775 -0.4258449 1.1345978 0.0543996 -0.0709854 0.0797457 0.4464774 2.8607214 -0.2338703 -0.0238945 -0.2462344 2.293428 0.0257186 0.0447601 -0.0058231 2.1061261 0.0543425 0.0149665 0.0044331 0.0254337 -0.1220216 -0.0115999 0.0077824 -0.0102214 0.1159958 0.1139815 0.0349333 0.0077742 0.0797737 0.1289053 -0.0038306 0.0130194 -0.013928 0.2351371 0.1220762 -0.012775 0.0054855 -0.0300298 -0.0004055 -0.0039789 0.0279174 -0.0085505 0.2171994 0.1135548 0.046189 0.0120827 0.0351355 0.1219175 -0.0054854 0.028231 0.0126185 0.1919426 0.1269162 0.0500645 -0.0264665 0.0598482 0.1657615 0.0325859 -0.0424616 0.038981 0.0477147 0.1405836 0.0172827 -0.0025309 0.0331032 0.1845207 0.0188049 -0.0107294 0.0208168 0.0784865 0.098193 0.0274572 0.0596564 0.0539961 0.1754742 -0.0143314 0.0539682 -0.0081476 0.0605268 -0.0568951 0.0926045 -0.063902 -0.02451 -0.0348499 -0.0794741 -0.1255221 -0.0557294 -0.0617964 -0.0218665 0.0974359 0.0621267 -0.0328106 -0.0502008 0.091812 0.1194216 0.0400417 -0.0794278 -0.059792 0.1047625 0.0193532 0.094901 -0.0357641 -0.0139259 0.0189885 -0.0156356 0.1194636 0.0027702 -0.0793422 -0.1255897 -0.0215944 0.0462926 -0.0007696 -0.1334478 -0.0349816 -0.062397 0.0419054 -0.0818477 0.101622 -0.0321841 0.042235 0.0165538 0.1138602 0.0583669 -0.0952781 414.1061649|-10.9211101|306.4229684|-15.476061|-8.9573951|253.2446265 0.000005108 0.000005463 -0.000003709 0.000001362 -0.000006479 0.000001704 0.000002328 -0.000005101 0.000002257 0.000005924 -0.000002111 0.000001937 -0.000015621 -0.000004220 -0.000007968 0.000003124 0.000017584 0.000004821 -0.000021130 0.000011763 -0.000004940 -0.000013942 -0.000006228 0.000005531 0.000038145 0.000013047 0.000010269 0.000020512 0.000004899 -0.000005014 -0.000004366 -0.000015097 0.000004113 0.000009171 -0.000003318 -0.000009457 0.000001766 0.000008493 -0.000004436 -0.000011367 0.000000218 -0.000003083 -0.000001287 -0.000000966 -0.000001287 -0.000006653 -0.000000595 -0.000002218 0.000004253 0.000011267 -0.000004162 0.000001442 0.000000153 0.000002654 -0.000003796 -0.000003868 -0.000001334 -0.000001258 -0.000000912 -0.000001371 0.000003934 -0.000008839 -0.000006523 -0.000000192 -0.000004736 0.000003347 -0.000009872 -0.000006598 -0.000012243 -0.000001569 -0.000001152 0.000008855 0.000000968 0.000001756 0.000002890 0.000004574 0.000001522 -0.000008118 0.000002006 0.000001964 -0.000004061 0.000001195 -0.000005462 -0.000005251 0.000001879 0.000003194 -0.000003274 -0.000000612 -0.000007025 -0.000002051 -0.000002100 0.000000457 0.000005266 -0.000002714 -0.000002930 0.000005832 -0.000005032 -0.000000486 0.000010841 -0.000003330 0.000000162 0.000010679 -0.000002849 0.000004179 0.000009506 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6571,-1.2778,-2.4082;-5.0838,1.2533,1.2903;-4.8952,1.4566,-.8667;-5.8189,-.3164,-.0185;.1369,-2.1723,.3431;2.8071,1.8416,.3071;6.1107,-.504,.479;5.3389,1.4057,-.1809;5.1633,.2348,.1707;1.3386,-1.5054,.302;2.6718,.5098,.2717;-1.0463,-1.4495,.2906;1.4226,-.1202,.3244;3.8307,-.3114,.2148;-3.4645,-.1073,.2097;2.4774,-2.3171,.2466;3.711,-1.7095,.2134;-1.5543,-1,-.9311;-1.7515,-1.2309,1.4671;-2.7678,-.3266,-.9772;-2.9682,-.5607,1.4312;1.6296,2.6868,.4439;-4.8017,.5736,.155;2.1174,4.1165,.4699;.5228,.4712,.387;2.3741,-3.3934,.2229;4.6094,-2.3083,.1644;-1.3324,-1.5873,2.3994;-3.1582,.0211,-1.9244;-3.5185,-.389,2.3469;.967,2.5048,-.4061;1.1117,2.4212,1.3694;1.2585,4.785,.5693;2.7867,4.285,1.3168;2.6439,4.3654,-.4544; Gaussian 16 20-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C15H11ClF3NO4)] 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 0 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6571,-1.2778,-2.4082;-5.0838,1.2533,1.2903;-4.8952,1.4566,-.8667;-5.8189,-.3164,-.0185;.1369,-2.1723,.3431;2.8071,1.8416,.3071;6.1107,-.504,.479;5.3389,1.4057,-.1809;5.1633,.2348,.1707;1.3386,-1.5054,.302;2.6718,.5098,.2717;-1.0463,-1.4495,.2906;1.4226,-.1202,.3244;3.8307,-.3114,.2148;-3.4645,-.1073,.2097;2.4774,-2.3171,.2466;3.711,-1.7095,.2134;-1.5543,-1,-.9311;-1.7515,-1.2309,1.4671;-2.7678,-.3266,-.9772;-2.9682,-.5607,1.4312;1.6296,2.6868,.4439;-4.8017,.5736,.155;2.1174,4.1165,.4699;.5228,.4712,.387;2.3741,-3.3934,.2229;4.6094,-2.3083,.1644;-1.3324,-1.5873,2.3994;-3.1582,.0211,-1.9244;-3.5185,-.389,2.3469;.967,2.5048,-.4061;1.1117,2.4212,1.3694;1.2585,4.785,.5693;2.7867,4.285,1.3168;2.6439,4.3654,-.4544; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/oxyfluorfen/gaussian/wate #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 oxyfluorfen CONF8 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 626 A 602 A 602 969 626 92 92 2205.0056484216 35 35 35 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 -0.0367044134 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.299258 0.000000 5.273964 2.174678 0.000000 5.768777 2.171932 2.171654 0.000000 3.000048 6.315685 6.320983 6.248730 0.000000 5.394894 7.973611 7.800758 8.897785 4.821073 0.000000 7.398516 11.360546 11.259862 11.941392 6.203821 4.055256 0.000000 6.936432 10.527044 10.257157 11.291014 6.335352 2.614955 2.162886 0.000000 6.543441 10.358248 10.185429 10.997635 5.575699 2.855198 1.240310 1.235080 0.000000 3.373398 7.059276 6.999922 7.262578 1.374903 3.655017 4.879275 4.970920 4.204084 0.000000 4.632418 7.857392 7.710483 8.535685 3.691130 1.339107 3.591230 2.849693 2.508706 2.416516 0.000000 2.732157 4.960460 4.959760 4.914993 1.387487 5.067605 7.221606 7.010329 6.435095 2.385510 4.202793 0.000000 3.623923 6.719572 6.619679 7.252270 2.421677 2.401210 4.706272 4.233266 3.760630 1.387919 1.400030 2.804251 0.000000 5.287207 9.114402 8.968636 9.652371 4.138041 2.385700 2.303328 2.319356 1.440883 2.764784 1.421507 5.008589 2.418113 0.000000 4.013070 2.375100 2.377239 2.374636 4.153579 6.568158 9.587165 8.940954 8.634668 5.003231 6.167529 2.766926 4.888483 7.298023 0.000000 4.237183 8.426660 8.356778 8.538235 2.346952 4.172172 4.067150 4.714815 3.705645 1.399617 2.833690 3.629192 2.438210 2.419745 6.339616 0.000000 5.112709 9.342681 9.233496 9.633932 3.606225 3.665556 2.698575 3.536936 2.427230 2.382847 2.451300 4.764987 2.788330 1.403263 7.352174 1.375461 0.000000 1.750446 4.740138 4.147354 4.414374 2.420349 5.350662 7.809362 7.339318 6.918449 3.185040 4.646059 1.397407 3.348487 5.548435 2.397288 4.401878 5.434750 0.000000 4.027171 4.160111 4.748880 4.425651 2.390813 5.618489 7.957348 7.742192 7.186391 3.313835 4.901532 1.388996 3.551738 5.794412 2.403706 4.533595 5.624946 2.417338 0.000000 2.721724 3.605695 2.778059 3.198132 3.686126 6.118054 8.998894 8.327873 8.033436 4.459638 5.643469 2.414993 4.392819 6.705334 1.393580 5.742179 6.730917 1.388622 2.797375 0.000000 4.538344 2.790380 3.614291 3.207440 3.663760 6.355207 9.128842 8.687495 8.266975 4.551438 5.856589 2.405154 4.549539 6.911332 1.394285 5.843188 6.885794 2.787921 1.389505 2.428048 0.000000 5.392725 6.916618 6.767833 8.044368 5.084162 1.455893 5.501163 3.973733 4.309781 4.204641 2.419691 4.928758 2.817121 3.726428 5.814718 5.078994 4.869575 5.061571 5.275137 5.516960 5.714884 0.000000 5.212983 1.352966 1.353546 1.362659 5.653816 7.715248 10.970255 10.180193 9.970792 6.484339 7.474666 4.267884 6.265182 8.677841 1.501604 7.832641 8.813741 3.768463 3.779100 2.495743 2.505453 6.775692 0.000000 6.714169 7.792782 7.618284 9.103490 6.594504 2.382706 6.107006 4.260268 4.943143 5.678070 3.654400 6.404833 4.295757 4.754621 7.004693 6.447504 6.045473 6.451532 6.675194 6.760215 6.975918 1.510898 7.779797 0.000000 3.502127 5.732469 5.647803 6.403262 2.671931 2.665016 5.673081 4.938629 4.651551 2.140034 2.152400 2.482092 1.078612 3.403549 4.032956 3.408067 3.866560 2.866401 3.039188 3.650483 3.787120 2.477225 5.330559 3.979632 0.000000 4.537307 8.851604 8.806387 8.755031 2.551540 5.253613 4.730399 5.655505 4.576768 2.154824 3.914919 3.934724 3.410221 3.408959 6.699814 1.081582 2.150131 4.742629 4.821308 6.106161 6.166362 6.129604 8.199625 7.518384 4.288338 0.000000 5.951167 10.387936 10.274937 10.618332 4.478060 4.526600 2.368183 3.800651 2.602725 3.370718 3.421625 5.721852 3.868915 2.143954 8.368590 2.133534 1.080739 6.395506 6.581697 7.723572 7.878959 5.823043 9.842438 6.897896 4.947237 2.485468 0.000000 4.864662 4.834483 5.711929 5.252591 2.594144 5.768067 7.762785 7.753809 7.105011 3.397017 4.995843 2.132548 3.748076 5.749605 3.395744 4.436404 5.498098 3.389136 1.082525 3.879602 2.160355 5.555605 4.662965 6.939567 3.424769 4.662272 6.388991 0.000000 2.859497 3.944640 2.489284 3.290228 4.561854 6.624117 9.589807 8.783912 8.583882 5.244800 6.249035 3.395500 5.105026 7.316502 2.159762 6.476178 7.399406 2.145193 3.879254 1.081884 3.410979 5.969693 2.707404 7.094838 4.369810 6.846638 8.374039 4.961433 0.000000 5.620438 2.502729 3.953300 3.300303 4.534122 7.010710 9.809395 9.384251 8.972145 5.386975 6.590475 3.386055 5.345834 7.652657 2.156424 6.639315 7.652564 3.870013 2.145991 3.408424 1.082094 6.291611 2.716230 7.455621 4.573149 6.947009 8.631903 2.493594 4.306085 0.000000 4.577533 6.407414 5.972919 7.359118 4.808863 2.081985 6.024454 4.513569 4.805716 4.089107 2.710272 4.491666 2.762563 4.064110 5.180709 5.094861 5.066913 4.349176 4.985436 4.721358 5.315834 1.093046 6.109137 2.165328 2.227449 6.096264 6.062836 5.468360 5.048814 6.006045 0.000000 5.575142 6.305107 6.481827 7.579846 4.806660 2.082950 5.859962 4.615556 4.757356 4.075411 2.700373 4.561090 2.765396 4.024028 5.355390 5.057369 5.015499 4.909627 4.641765 5.301701 5.053833 1.093265 6.313267 2.166702 2.261473 6.059530 6.004441 4.806533 5.902720 5.503810 1.783411 0.000000 7.020895 7.294984 7.142017 8.744085 7.050791 3.336263 7.178158 5.350910 6.009251 6.296608 4.512563 6.652785 4.914084 5.719715 6.809606 7.213167 6.951296 6.605219 6.786620 6.688146 6.869091 2.134508 7.391452 1.092953 4.379862 8.261470 7.855401 7.118205 6.958468 7.262937 2.497204 2.499906 0.000000 7.528595 8.434175 8.472219 9.849413 7.047393 2.643814 5.889419 4.128790 4.833801 6.054350 3.918800 6.973467 4.717089 4.840523 7.719766 6.695358 6.164868 7.199122 7.144460 7.575038 7.524093 2.157552 8.526869 1.092469 4.531446 7.766900 6.936931 7.254148 8.001692 7.915974 3.073901 2.506365 1.773180 0.000000 6.823503 8.511530 8.091349 9.681345 7.047177 2.641223 6.049856 4.012156 4.878517 6.061550 3.923442 6.927219 4.713683 4.871172 7.599931 6.721204 6.203965 6.829312 7.370984 7.181590 7.701807 2.157265 8.377741 1.092479 4.513496 7.793029 6.984546 7.706504 7.395841 8.272095 2.505315 3.074729 1.772981 1.778718 0.000000 C15H11ClF3NO4 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 0 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7974,-1.6589,2.1518;5.0882,1.5794,-1.132;4.9409,1.4053,1.0307;5.8851,-.1723,-.1252;-.0349,-2.0884,-.6983;-2.7911,1.7913,.0723;-6.0454,-.5728,-.4435;-5.3018,1.2145,.5214;-5.1081,.126,-.0291;-1.2497,-1.469,-.5228;-2.6259,.477,-.1239;1.133,-1.3557,-.5427;-1.3646,-.103,-.3054;-3.765,-.3708,-.1891;3.5224,.0133,-.2737;-2.3691,-2.3066,-.5882;-3.6147,-1.745,-.43;1.6568,-1.1095,.7292;1.8082,-.921,-1.676;2.856,-.4236,.8696;3.0104,-.2364,-1.5463;-1.6355,2.6768,.0627;4.8452,.7083,-.1257;-2.155,4.0771,.2911;-.4795,.513,-.2809;-2.2417,-3.3681,-.7516;-4.4985,-2.3658,-.4693;1.3774,-1.1229,-2.6484;3.2586,-.2336,1.8556;3.5373,.1035,-2.4282;-.9512,2.3686,.8574;-1.1317,2.5869,-.9034;-1.3132,4.7742,.2934;-2.8456,4.3713,-.5027;-2.6672,4.1506,1.2532; 0.4102684 0.1032009 0.0926634 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= 602 RedAO= T EigKep= 1.57D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.21D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1693.91027986281 -1693.91027986 1 1.688384283456e+03 -8.396271143008e+03 2.808989825405e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774073223 LenY= 3773680721 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. PT918S 2023-03-20T03:53:39.000 -101.57237 -24.72569 -24.72563 -24.72122 -19.19599 -19.17653 -19.16764 -19.16549 -14.56425 -10.44294 -10.27990 -10.27335 -10.26959 -10.26109 -10.24180 -10.22912 -10.22128 -10.21208 -10.20647 -10.20548 -10.20191 -10.19326 -10.18933 -10.16054 -9.48704 -7.25177 -7.24186 -7.24136 -1.32956 -1.24375 -1.24100 -1.23839 -1.11517 -1.09402 -1.06263 -0.91884 -0.89546 -0.86970 -0.83063 -0.80190 -0.79191 -0.76650 -0.75933 -0.73574 -0.70199 -0.67004 -0.65094 -0.64444 -0.61648 -0.61166 -0.60839 -0.60640 -0.58408 -0.57713 -0.57014 -0.55010 -0.54176 -0.52986 -0.52067 -0.50270 -0.49304 -0.49019 -0.48571 -0.47838 -0.47189 -0.46240 -0.45928 -0.45143 -0.44824 -0.44345 -0.43695 -0.43345 -0.42767 -0.41578 -0.40896 -0.40012 -0.39878 -0.39229 -0.38485 -0.37826 -0.36096 -0.35870 -0.35733 -0.33663 -0.33483 -0.32837 -0.32706 -0.30800 -0.28498 -0.27247 -0.26910 -0.25125 -0.10655 -0.05214 -0.04421 -0.02374 -0.00953 -0.00445 0.00255 0.01530 0.01978 0.02625 0.03056 0.03183 0.03677 0.04390 0.04683 0.04993 0.05387 0.05783 0.06409 0.06630 0.07224 0.07506 0.07671 0.08187 0.08790 0.09082 0.09294 0.09428 0.10030 0.10514 0.10795 0.11215 0.11449 0.11871 0.12159 0.12405 0.12636 0.12720 0.13091 0.13601 0.13781 0.13978 0.14617 0.15020 0.15297 0.15430 0.16092 0.16270 0.16562 0.16651 0.17008 0.17519 0.17791 0.18098 0.18285 0.18514 0.18837 0.19250 0.19502 0.19711 0.20027 0.20370 0.20504 0.20719 0.21178 0.21287 0.21668 0.21794 0.22255 0.22628 0.22845 0.23145 0.23378 0.23704 0.23713 0.24234 0.24251 0.24517 0.25226 0.25434 0.25936 0.26094 0.26205 0.26682 0.26982 0.27319 0.27608 0.27714 0.27961 0.28327 0.28595 0.29156 0.29467 0.29781 0.30202 0.30480 0.30715 0.30904 0.31627 0.32269 0.32671 0.33287 0.33687 0.33925 0.34240 0.35116 0.35359 0.35657 0.36320 0.36384 0.36645 0.37527 0.37654 0.38066 0.38261 0.38706 0.39289 0.39799 0.40326 0.40533 0.41210 0.41888 0.42395 0.43043 0.43381 0.43708 0.44658 0.45287 0.45855 0.46580 0.47272 0.47696 0.48836 0.49111 0.49516 0.50206 0.51141 0.51888 0.52244 0.52829 0.53160 0.54463 0.55242 0.55956 0.56231 0.56610 0.57789 0.58974 0.59059 0.60015 0.60440 0.60498 0.60822 0.61552 0.61831 0.63015 0.63497 0.63985 0.64604 0.65067 0.65391 0.66821 0.66919 0.67634 0.67839 0.68616 0.69625 0.70213 0.71028 0.71283 0.71617 0.72381 0.72859 0.73291 0.74275 0.74348 0.75300 0.75798 0.76715 0.77527 0.77921 0.79550 0.80893 0.81978 0.82975 0.83832 0.84864 0.85496 0.85682 0.86348 0.87533 0.87781 0.88281 0.88914 0.89996 0.91043 0.91360 0.92468 0.92700 0.93309 0.93502 0.95199 0.96164 0.97158 0.98378 0.99118 1.00141 1.00786 1.00959 1.01547 1.02725 1.03020 1.03269 1.04304 1.05142 1.06282 1.06291 1.06425 1.07342 1.07556 1.07930 1.09592 1.10958 1.11380 1.12201 1.13815 1.14378 1.16611 1.17289 1.18628 1.20685 1.21539 1.22539 1.24253 1.25478 1.26136 1.26580 1.27518 1.27809 1.28686 1.30366 1.31887 1.33040 1.34819 1.35516 1.37223 1.39329 1.39485 1.40666 1.41172 1.42371 1.43224 1.44132 1.45647 1.45792 1.46361 1.47723 1.49664 1.50094 1.50641 1.51163 1.51962 1.52836 1.53123 1.54189 1.54747 1.55112 1.55699 1.56091 1.56785 1.57661 1.57945 1.58214 1.59730 1.61172 1.61436 1.62625 1.63180 1.64472 1.65422 1.67254 1.67821 1.68740 1.69512 1.70917 1.70963 1.72991 1.74082 1.74275 1.75005 1.76245 1.78379 1.79617 1.79994 1.80686 1.81556 1.82968 1.83931 1.84657 1.87336 1.87908 1.88531 1.88760 1.90773 1.92092 1.92919 1.94203 1.95154 1.96178 1.97800 1.98054 1.99137 1.99546 2.00839 2.01727 2.02915 2.03313 2.04099 2.06218 2.07085 2.08799 2.09573 2.10748 2.13252 2.14641 2.15520 2.17129 2.17214 2.17940 2.19986 2.20902 2.22720 2.24428 2.24813 2.26667 2.28586 2.30899 2.31635 2.32582 2.34042 2.35479 2.39182 2.41933 2.43964 2.46408 2.47036 2.48195 2.49667 2.50014 2.52864 2.54153 2.56125 2.56377 2.59883 2.60331 2.61588 2.62459 2.64909 2.66353 2.66842 2.67390 2.68468 2.69213 2.69897 2.72555 2.73732 2.74496 2.74853 2.76195 2.76864 2.78103 2.78300 2.79523 2.80405 2.80952 2.81370 2.82875 2.83475 2.85134 2.86128 2.86844 2.87886 2.88403 2.88568 2.91624 2.91996 2.92577 2.92701 2.96750 3.00260 3.04438 3.04805 3.06457 3.06964 3.09708 3.10129 3.10603 3.12965 3.14766 3.15986 3.17964 3.19262 3.23376 3.25132 3.27535 3.30435 3.32004 3.32535 3.33026 3.34315 3.38311 3.39500 3.42404 3.45172 3.51210 3.52262 3.55502 3.59220 3.61597 3.63991 3.65120 3.66316 3.70724 3.73951 3.74679 3.75502 3.75638 3.76456 3.77119 3.78571 3.81103 3.82173 3.82291 3.83802 3.84118 3.87907 3.90867 3.91527 3.95287 4.04923 4.07396 4.08721 4.10024 4.11736 4.15934 4.16017 4.18503 4.19438 4.20399 4.25006 4.29863 4.50992 4.68629 4.72703 4.82400 4.83560 4.89944 4.92080 4.99967 5.02023 5.03605 5.09435 5.13388 5.16978 5.40860 5.42949 5.69716 5.83052 5.89837 6.22251 6.32017 6.32854 6.36897 6.37823 6.38125 6.40145 6.45719 6.71800 6.72885 9.81563 23.46103 23.58872 23.60502 23.86665 23.89672 23.90180 23.90781 23.91740 23.98125 23.99127 24.02278 24.06689 24.09228 24.15701 24.17658 25.94762 26.26043 26.77148 35.39090 49.88397 49.96683 49.97818 49.98753 66.74738 66.75730 66.80762 215.81688 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 Cl F F F O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.261374 -0.129877 -0.131531 -0.090152 -0.021601 -0.116046 -0.122512 -0.072415 -0.293073 -0.138434 -0.676415 -1.360683 0.866532 -0.345775 -0.712858 -0.465677 0.429960 0.984706 -0.152937 0.091518 -0.075392 0.033225 0.842797 -0.682710 0.254746 0.176396 0.192910 0.186245 0.196772 0.187535 0.196487 0.193394 0.173243 0.160285 0.159967 -0.00000 8.0749 -0.2877 -2.6751 8.5113 -224.8592 -137.4862 -137.5962 7.4734 -0.9313 0.7307 -58.2120 29.1610 29.0510 7.4734 -0.9313 0.7307 372.3284 38.0507 -7.6681 -8.0731 -70.8327 -5.3593 38.4049 6.3114 -3.7703 10.2640 -13569.3892 -2250.1688 -866.0367 224.6721 -14.8518 102.8575 9.5600 -50.6468 -4.5336 -2148.9603 -1797.9077 -560.4431 -55.9839 22.5478 1.5237 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2023-03-20T00:00:00.000 0 Wavefunction oxyfluorfenCONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1693.9102799 RMSD=8.833e-09 Dipole=-3.1905631,-0.3619403,0.9499955 Quadrupole=-42.9155255,21.5960719,21.3194536,-6.764128,-2.9880416,-0.676463 PG=C01 [X(C15H11Cl1F3N1O4)] 0 -0.6571261927 -1.2777907192 -2.4082360396 0 -5.0837579942 1.2533427702 1.2902689746 0 -4.8952115874 1.4565980695 -0.8666640146 0 -5.818866154 -0.3163997468 -0.018476162 0 0.1369328325 -2.1723038523 0.3430550942 0 2.8071119706 1.8416216478 0.3071287225 0 6.110684187 -0.504007346 0.4789834986 0 5.3388682393 1.4056894632 -0.1808904177 0 5.1633171434 0.2348086534 0.1707373116 0 1.3385533594 -1.5053862329 0.3019811603 0 2.6717782018 0.5098422003 0.271700701 0 -1.0462761089 -1.4495405388 0.2906060007 0 1.4226360193 -0.1201976722 0.3244150921 0 3.8306856309 -0.3113596135 0.2147615841 0 -3.4644826157 -0.1073016283 0.2096703295 0 2.4774296791 -2.3170642255 0.2466062463 0 3.7109879965 -1.709507868 0.2134028475 0 -1.5542923042 -0.9999549759 -0.9310894442 0 -1.751543344 -1.2309284175 1.4670907653 0 -2.7678360428 -0.3265632543 -0.9772045458 0 -2.9681816137 -0.5606843399 1.431210656 0 1.6295567792 2.6867704564 0.443923406 0 -4.8017036142 0.5736237679 0.1549523485 0 2.1174032436 4.1165064449 0.4698890866 0 0.5228167184 0.4712492881 0.3870260829 0 2.3740661953 -3.3934360273 0.2229369671 0 4.6093625143 -2.3082741474 0.1644260115 0 -1.3323899705 -1.5873159497 2.3993775436 0 -3.1582072733 0.0211405548 -1.9244032218 0 -3.5185290108 -0.3889605034 2.3469379183 0 0.966956691 2.5047631809 -0.4061259052 0 1.1117421072 2.4211995064 1.3694327662 0 1.2584870383 4.7850370976 0.5692645268 0 2.7866794005 4.2849792275 1.3167513971 0 2.6439387459 4.3654089773 -0.454404602 Gaussian 16 20-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C15H11ClF3NO4)] 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 0 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6571,-1.2778,-2.4082;-5.0838,1.2533,1.2903;-4.8952,1.4566,-.8667;-5.8189,-.3164,-.0185;.1369,-2.1723,.3431;2.8071,1.8416,.3071;6.1107,-.504,.479;5.3389,1.4057,-.1809;5.1633,.2348,.1707;1.3386,-1.5054,.302;2.6718,.5098,.2717;-1.0463,-1.4495,.2906;1.4226,-.1202,.3244;3.8307,-.3114,.2148;-3.4645,-.1073,.2097;2.4774,-2.3171,.2466;3.711,-1.7095,.2134;-1.5543,-1,-.9311;-1.7515,-1.2309,1.4671;-2.7678,-.3266,-.9772;-2.9682,-.5607,1.4312;1.6296,2.6868,.4439;-4.8017,.5736,.155;2.1174,4.1165,.4699;.5228,.4712,.387;2.3741,-3.3934,.2229;4.6094,-2.3083,.1644;-1.3324,-1.5873,2.3994;-3.1582,.0211,-1.9244;-3.5185,-.389,2.3469;.967,2.5048,-.4061;1.1117,2.4212,1.3694;1.2585,4.785,.5693;2.7867,4.285,1.3168;2.6439,4.3654,-.4544; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/oxyfluorfen/gaussian/wate #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 oxyfluorfen CONF8 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 626 A 602 A 602 969 626 92 92 2205.0056484216 35 35 35 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 -0.0367044134 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.299258 0.000000 5.273964 2.174678 0.000000 5.768777 2.171932 2.171654 0.000000 3.000048 6.315685 6.320983 6.248730 0.000000 5.394894 7.973611 7.800758 8.897785 4.821073 0.000000 7.398516 11.360546 11.259862 11.941392 6.203821 4.055256 0.000000 6.936432 10.527044 10.257157 11.291014 6.335352 2.614955 2.162886 0.000000 6.543441 10.358248 10.185429 10.997635 5.575699 2.855198 1.240310 1.235080 0.000000 3.373398 7.059276 6.999922 7.262578 1.374903 3.655017 4.879275 4.970920 4.204084 0.000000 4.632418 7.857392 7.710483 8.535685 3.691130 1.339107 3.591230 2.849693 2.508706 2.416516 0.000000 2.732157 4.960460 4.959760 4.914993 1.387487 5.067605 7.221606 7.010329 6.435095 2.385510 4.202793 0.000000 3.623923 6.719572 6.619679 7.252270 2.421677 2.401210 4.706272 4.233266 3.760630 1.387919 1.400030 2.804251 0.000000 5.287207 9.114402 8.968636 9.652371 4.138041 2.385700 2.303328 2.319356 1.440883 2.764784 1.421507 5.008589 2.418113 0.000000 4.013070 2.375100 2.377239 2.374636 4.153579 6.568158 9.587165 8.940954 8.634668 5.003231 6.167529 2.766926 4.888483 7.298023 0.000000 4.237183 8.426660 8.356778 8.538235 2.346952 4.172172 4.067150 4.714815 3.705645 1.399617 2.833690 3.629192 2.438210 2.419745 6.339616 0.000000 5.112709 9.342681 9.233496 9.633932 3.606225 3.665556 2.698575 3.536936 2.427230 2.382847 2.451300 4.764987 2.788330 1.403263 7.352174 1.375461 0.000000 1.750446 4.740138 4.147354 4.414374 2.420349 5.350662 7.809362 7.339318 6.918449 3.185040 4.646059 1.397407 3.348487 5.548435 2.397288 4.401878 5.434750 0.000000 4.027171 4.160111 4.748880 4.425651 2.390813 5.618489 7.957348 7.742192 7.186391 3.313835 4.901532 1.388996 3.551738 5.794412 2.403706 4.533595 5.624946 2.417338 0.000000 2.721724 3.605695 2.778059 3.198132 3.686126 6.118054 8.998894 8.327873 8.033436 4.459638 5.643469 2.414993 4.392819 6.705334 1.393580 5.742179 6.730917 1.388622 2.797375 0.000000 4.538344 2.790380 3.614291 3.207440 3.663760 6.355207 9.128842 8.687495 8.266975 4.551438 5.856589 2.405154 4.549539 6.911332 1.394285 5.843188 6.885794 2.787921 1.389505 2.428048 0.000000 5.392725 6.916618 6.767833 8.044368 5.084162 1.455893 5.501163 3.973733 4.309781 4.204641 2.419691 4.928758 2.817121 3.726428 5.814718 5.078994 4.869575 5.061571 5.275137 5.516960 5.714884 0.000000 5.212983 1.352966 1.353546 1.362659 5.653816 7.715248 10.970255 10.180193 9.970792 6.484339 7.474666 4.267884 6.265182 8.677841 1.501604 7.832641 8.813741 3.768463 3.779100 2.495743 2.505453 6.775692 0.000000 6.714169 7.792782 7.618284 9.103490 6.594504 2.382706 6.107006 4.260268 4.943143 5.678070 3.654400 6.404833 4.295757 4.754621 7.004693 6.447504 6.045473 6.451532 6.675194 6.760215 6.975918 1.510898 7.779797 0.000000 3.502127 5.732469 5.647803 6.403262 2.671931 2.665016 5.673081 4.938629 4.651551 2.140034 2.152400 2.482092 1.078612 3.403549 4.032956 3.408067 3.866560 2.866401 3.039188 3.650483 3.787120 2.477225 5.330559 3.979632 0.000000 4.537307 8.851604 8.806387 8.755031 2.551540 5.253613 4.730399 5.655505 4.576768 2.154824 3.914919 3.934724 3.410221 3.408959 6.699814 1.081582 2.150131 4.742629 4.821308 6.106161 6.166362 6.129604 8.199625 7.518384 4.288338 0.000000 5.951167 10.387936 10.274937 10.618332 4.478060 4.526600 2.368183 3.800651 2.602725 3.370718 3.421625 5.721852 3.868915 2.143954 8.368590 2.133534 1.080739 6.395506 6.581697 7.723572 7.878959 5.823043 9.842438 6.897896 4.947237 2.485468 0.000000 4.864662 4.834483 5.711929 5.252591 2.594144 5.768067 7.762785 7.753809 7.105011 3.397017 4.995843 2.132548 3.748076 5.749605 3.395744 4.436404 5.498098 3.389136 1.082525 3.879602 2.160355 5.555605 4.662965 6.939567 3.424769 4.662272 6.388991 0.000000 2.859497 3.944640 2.489284 3.290228 4.561854 6.624117 9.589807 8.783912 8.583882 5.244800 6.249035 3.395500 5.105026 7.316502 2.159762 6.476178 7.399406 2.145193 3.879254 1.081884 3.410979 5.969693 2.707404 7.094838 4.369810 6.846638 8.374039 4.961433 0.000000 5.620438 2.502729 3.953300 3.300303 4.534122 7.010710 9.809395 9.384251 8.972145 5.386975 6.590475 3.386055 5.345834 7.652657 2.156424 6.639315 7.652564 3.870013 2.145991 3.408424 1.082094 6.291611 2.716230 7.455621 4.573149 6.947009 8.631903 2.493594 4.306085 0.000000 4.577533 6.407414 5.972919 7.359118 4.808863 2.081985 6.024454 4.513569 4.805716 4.089107 2.710272 4.491666 2.762563 4.064110 5.180709 5.094861 5.066913 4.349176 4.985436 4.721358 5.315834 1.093046 6.109137 2.165328 2.227449 6.096264 6.062836 5.468360 5.048814 6.006045 0.000000 5.575142 6.305107 6.481827 7.579846 4.806660 2.082950 5.859962 4.615556 4.757356 4.075411 2.700373 4.561090 2.765396 4.024028 5.355390 5.057369 5.015499 4.909627 4.641765 5.301701 5.053833 1.093265 6.313267 2.166702 2.261473 6.059530 6.004441 4.806533 5.902720 5.503810 1.783411 0.000000 7.020895 7.294984 7.142017 8.744085 7.050791 3.336263 7.178158 5.350910 6.009251 6.296608 4.512563 6.652785 4.914084 5.719715 6.809606 7.213167 6.951296 6.605219 6.786620 6.688146 6.869091 2.134508 7.391452 1.092953 4.379862 8.261470 7.855401 7.118205 6.958468 7.262937 2.497204 2.499906 0.000000 7.528595 8.434175 8.472219 9.849413 7.047393 2.643814 5.889419 4.128790 4.833801 6.054350 3.918800 6.973467 4.717089 4.840523 7.719766 6.695358 6.164868 7.199122 7.144460 7.575038 7.524093 2.157552 8.526869 1.092469 4.531446 7.766900 6.936931 7.254148 8.001692 7.915974 3.073901 2.506365 1.773180 0.000000 6.823503 8.511530 8.091349 9.681345 7.047177 2.641223 6.049856 4.012156 4.878517 6.061550 3.923442 6.927219 4.713683 4.871172 7.599931 6.721204 6.203965 6.829312 7.370984 7.181590 7.701807 2.157265 8.377741 1.092479 4.513496 7.793029 6.984546 7.706504 7.395841 8.272095 2.505315 3.074729 1.772981 1.778718 0.000000 C15H11ClF3NO4 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 0 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7974,-1.6589,2.1518;5.0882,1.5794,-1.132;4.9409,1.4053,1.0307;5.8851,-.1723,-.1252;-.0349,-2.0884,-.6983;-2.7911,1.7913,.0723;-6.0454,-.5728,-.4435;-5.3018,1.2145,.5214;-5.1081,.126,-.0291;-1.2497,-1.469,-.5228;-2.6259,.477,-.1239;1.133,-1.3557,-.5427;-1.3646,-.103,-.3054;-3.765,-.3708,-.1891;3.5224,.0133,-.2737;-2.3691,-2.3066,-.5882;-3.6147,-1.745,-.43;1.6568,-1.1095,.7292;1.8082,-.921,-1.676;2.856,-.4236,.8696;3.0104,-.2364,-1.5463;-1.6355,2.6768,.0627;4.8452,.7083,-.1257;-2.155,4.0771,.2911;-.4795,.513,-.2809;-2.2417,-3.3681,-.7516;-4.4985,-2.3658,-.4693;1.3774,-1.1229,-2.6484;3.2586,-.2336,1.8556;3.5373,.1035,-2.4282;-.9512,2.3686,.8574;-1.1317,2.5869,-.9034;-1.3132,4.7742,.2934;-2.8456,4.3713,-.5027;-2.6672,4.1506,1.2532; 0.4102684 0.1032009 0.0926634 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= 602 RedAO= T EigKep= 1.57D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.21D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1693.91027986281 -1693.91027986 1 1.688384283456e+03 -8.396271143008e+03 2.808989825405e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774073223 LenY= 3773680721 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 3.3703 367.87 0.1667 0.000 91 93 -0.18604 92 93 0.67209 -1693.78642407 2 Singlet-A 3.6679 338.03 0.0867 0.000 88 93 0.50609 90 93 0.23250 91 93 0.39941 92 93 0.10629 3 Singlet-A 3.9709 312.23 0.1307 0.000 88 93 -0.32907 90 93 -0.25096 91 93 0.54291 92 93 0.14097 4 Singlet-A 4.0663 304.91 0.1040 0.000 88 93 -0.32992 90 93 0.60638 92 93 0.10802 5 Singlet-A 4.3869 282.62 0.0006 0.000 86 93 -0.11276 89 93 0.68302 6 Singlet-A 4.5029 275.34 0.0103 0.000 82 93 -0.10976 84 93 -0.28098 86 93 0.57506 87 93 0.19320 89 93 0.14222 7 Singlet-A 4.8351 256.43 0.0030 0.000 92 94 0.69944 8 Singlet-A 5.0374 246.13 0.0106 0.000 89 94 -0.17013 89 95 0.23389 90 94 -0.29073 90 95 -0.10394 91 94 0.25500 91 95 0.17569 92 95 0.46650 9 Singlet-A 5.1071 242.77 0.0210 0.000 89 94 0.12823 89 95 -0.21920 90 94 0.26505 90 95 0.15018 91 94 -0.24364 92 95 0.51499 10 Singlet-A 5.2030 238.29 0.0038 0.000 90 94 0.40332 91 94 0.55958 PT28201.300S 2023-03-20T04:23:19.000 -101.57237 -24.72569 -24.72563 -24.72122 -19.19599 -19.17653 -19.16764 -19.16549 -14.56425 -10.44294 -10.27990 -10.27335 -10.26959 -10.26109 -10.24180 -10.22912 -10.22128 -10.21208 -10.20647 -10.20548 -10.20191 -10.19326 -10.18933 -10.16054 -9.48704 -7.25177 -7.24186 -7.24136 -1.32956 -1.24375 -1.24100 -1.23839 -1.11517 -1.09402 -1.06263 -0.91884 -0.89546 -0.86970 -0.83063 -0.80190 -0.79191 -0.76650 -0.75933 -0.73574 -0.70199 -0.67004 -0.65094 -0.64444 -0.61648 -0.61166 -0.60839 -0.60640 -0.58408 -0.57713 -0.57014 -0.55010 -0.54176 -0.52986 -0.52067 -0.50270 -0.49304 -0.49019 -0.48571 -0.47838 -0.47189 -0.46240 -0.45928 -0.45143 -0.44824 -0.44345 -0.43695 -0.43345 -0.42767 -0.41578 -0.40896 -0.40012 -0.39878 -0.39229 -0.38485 -0.37826 -0.36096 -0.35870 -0.35733 -0.33663 -0.33483 -0.32837 -0.32706 -0.30800 -0.28498 -0.27247 -0.26910 -0.25125 -0.10655 -0.05214 -0.04421 -0.02374 -0.00953 -0.00445 0.00255 0.01530 0.01978 0.02625 0.03056 0.03183 0.03677 0.04390 0.04683 0.04993 0.05387 0.05783 0.06409 0.06630 0.07224 0.07506 0.07671 0.08187 0.08790 0.09082 0.09294 0.09428 0.10030 0.10514 0.10795 0.11215 0.11449 0.11871 0.12159 0.12405 0.12636 0.12720 0.13091 0.13601 0.13781 0.13978 0.14617 0.15020 0.15297 0.15430 0.16092 0.16270 0.16562 0.16651 0.17008 0.17519 0.17791 0.18098 0.18285 0.18514 0.18837 0.19250 0.19502 0.19711 0.20027 0.20370 0.20504 0.20719 0.21178 0.21287 0.21668 0.21794 0.22255 0.22628 0.22845 0.23145 0.23378 0.23704 0.23713 0.24234 0.24251 0.24517 0.25226 0.25434 0.25936 0.26094 0.26205 0.26682 0.26982 0.27319 0.27608 0.27714 0.27961 0.28327 0.28595 0.29156 0.29467 0.29781 0.30202 0.30480 0.30715 0.30904 0.31627 0.32269 0.32671 0.33287 0.33687 0.33925 0.34240 0.35116 0.35359 0.35657 0.36320 0.36384 0.36645 0.37527 0.37654 0.38066 0.38261 0.38706 0.39289 0.39799 0.40326 0.40533 0.41210 0.41888 0.42395 0.43043 0.43381 0.43708 0.44658 0.45287 0.45855 0.46580 0.47272 0.47696 0.48836 0.49111 0.49516 0.50206 0.51141 0.51888 0.52244 0.52829 0.53160 0.54463 0.55242 0.55956 0.56231 0.56610 0.57789 0.58974 0.59059 0.60015 0.60440 0.60498 0.60822 0.61552 0.61831 0.63015 0.63497 0.63985 0.64604 0.65067 0.65391 0.66821 0.66919 0.67634 0.67839 0.68616 0.69625 0.70213 0.71028 0.71283 0.71617 0.72381 0.72859 0.73291 0.74275 0.74348 0.75300 0.75798 0.76715 0.77527 0.77921 0.79550 0.80893 0.81978 0.82975 0.83832 0.84864 0.85496 0.85682 0.86348 0.87533 0.87781 0.88281 0.88914 0.89996 0.91043 0.91360 0.92468 0.92700 0.93309 0.93502 0.95199 0.96164 0.97158 0.98378 0.99118 1.00141 1.00786 1.00959 1.01547 1.02725 1.03020 1.03269 1.04304 1.05142 1.06282 1.06291 1.06425 1.07342 1.07556 1.07930 1.09592 1.10958 1.11380 1.12201 1.13815 1.14378 1.16611 1.17289 1.18628 1.20685 1.21539 1.22539 1.24253 1.25478 1.26136 1.26580 1.27518 1.27809 1.28686 1.30366 1.31887 1.33040 1.34819 1.35516 1.37223 1.39329 1.39485 1.40666 1.41172 1.42371 1.43224 1.44132 1.45647 1.45792 1.46361 1.47723 1.49664 1.50094 1.50641 1.51163 1.51962 1.52836 1.53123 1.54189 1.54747 1.55112 1.55699 1.56091 1.56785 1.57661 1.57945 1.58214 1.59730 1.61172 1.61436 1.62625 1.63180 1.64472 1.65422 1.67254 1.67821 1.68740 1.69512 1.70917 1.70963 1.72991 1.74082 1.74275 1.75005 1.76245 1.78379 1.79617 1.79994 1.80686 1.81556 1.82968 1.83931 1.84657 1.87336 1.87908 1.88531 1.88760 1.90773 1.92092 1.92919 1.94203 1.95154 1.96178 1.97800 1.98054 1.99137 1.99546 2.00839 2.01727 2.02915 2.03313 2.04099 2.06218 2.07085 2.08799 2.09573 2.10748 2.13252 2.14641 2.15520 2.17129 2.17214 2.17940 2.19986 2.20902 2.22720 2.24428 2.24813 2.26667 2.28586 2.30899 2.31635 2.32582 2.34042 2.35479 2.39182 2.41933 2.43964 2.46408 2.47036 2.48195 2.49667 2.50014 2.52864 2.54153 2.56125 2.56377 2.59883 2.60331 2.61588 2.62459 2.64909 2.66353 2.66842 2.67390 2.68468 2.69213 2.69897 2.72555 2.73732 2.74496 2.74853 2.76195 2.76864 2.78103 2.78300 2.79523 2.80405 2.80952 2.81370 2.82875 2.83475 2.85134 2.86128 2.86844 2.87886 2.88403 2.88568 2.91624 2.91996 2.92577 2.92701 2.96750 3.00260 3.04438 3.04805 3.06457 3.06964 3.09708 3.10129 3.10603 3.12965 3.14766 3.15986 3.17964 3.19262 3.23376 3.25132 3.27535 3.30435 3.32004 3.32535 3.33026 3.34315 3.38311 3.39500 3.42404 3.45172 3.51210 3.52262 3.55502 3.59220 3.61597 3.63991 3.65120 3.66316 3.70724 3.73951 3.74679 3.75502 3.75638 3.76456 3.77119 3.78571 3.81103 3.82173 3.82291 3.83802 3.84118 3.87907 3.90867 3.91527 3.95287 4.04923 4.07396 4.08721 4.10024 4.11736 4.15934 4.16017 4.18503 4.19438 4.20399 4.25006 4.29863 4.50992 4.68629 4.72703 4.82400 4.83560 4.89944 4.92080 4.99967 5.02023 5.03605 5.09435 5.13388 5.16978 5.40860 5.42949 5.69716 5.83052 5.89837 6.22251 6.32017 6.32854 6.36897 6.37823 6.38125 6.40145 6.45719 6.71800 6.72885 9.81563 23.46103 23.58872 23.60502 23.86665 23.89672 23.90180 23.90781 23.91740 23.98125 23.99127 24.02278 24.06689 24.09228 24.15701 24.17658 25.94762 26.26043 26.77148 35.39090 49.88397 49.96683 49.97818 49.98753 66.74738 66.75730 66.80762 215.81688 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 Cl F F F O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.261374 -0.129877 -0.131531 -0.090152 -0.021601 -0.116046 -0.122512 -0.072415 -0.293073 -0.138434 -0.676415 -1.360683 0.866532 -0.345775 -0.712858 -0.465677 0.429960 0.984706 -0.152937 0.091518 -0.075392 0.033225 0.842797 -0.682710 0.254746 0.176396 0.192910 0.186245 0.196772 0.187535 0.196487 0.193394 0.173243 0.160285 0.159967 -0.00000 8.0749 -0.2877 -2.6751 8.5113 -224.8592 -137.4862 -137.5962 7.4734 -0.9313 0.7307 -58.2120 29.1610 29.0510 7.4734 -0.9313 0.7307 372.3284 38.0507 -7.6681 -8.0731 -70.8327 -5.3593 38.4049 6.3114 -3.7703 10.2640 -13569.3892 -2250.1688 -866.0367 224.6721 -14.8518 102.8575 9.5600 -50.6468 -4.5336 -2148.9603 -1797.9077 -560.4431 -55.9839 22.5478 1.5237 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2023-03-20T00:00:00.000 0 Electronic spectrum oxyfluorfen CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1693.9102799 RMSD=7.387e-09 PG=C01 [X(C15H11Cl1F3N1O4)] 0 -0.6571261927 -1.2777907192 -2.4082360396 0 -5.0837579942 1.2533427702 1.2902689746 0 -4.8952115874 1.4565980695 -0.8666640146 0 -5.818866154 -0.3163997468 -0.018476162 0 0.1369328325 -2.1723038523 0.3430550942 0 2.8071119706 1.8416216478 0.3071287225 0 6.110684187 -0.504007346 0.4789834986 0 5.3388682393 1.4056894632 -0.1808904177 0 5.1633171434 0.2348086534 0.1707373116 0 1.3385533594 -1.5053862329 0.3019811603 0 2.6717782018 0.5098422003 0.271700701 0 -1.0462761089 -1.4495405388 0.2906060007 0 1.4226360193 -0.1201976722 0.3244150921 0 3.8306856309 -0.3113596135 0.2147615841 0 -3.4644826157 -0.1073016283 0.2096703295 0 2.4774296791 -2.3170642255 0.2466062463 0 3.7109879965 -1.709507868 0.2134028475 0 -1.5542923042 -0.9999549759 -0.9310894442 0 -1.751543344 -1.2309284175 1.4670907653 0 -2.7678360428 -0.3265632543 -0.9772045458 0 -2.9681816137 -0.5606843399 1.431210656 0 1.6295567792 2.6867704564 0.443923406 0 -4.8017036142 0.5736237679 0.1549523485 0 2.1174032436 4.1165064449 0.4698890866 0 0.5228167184 0.4712492881 0.3870260829 0 2.3740661953 -3.3934360273 0.2229369671 0 4.6093625143 -2.3082741474 0.1644260115 0 -1.3323899705 -1.5873159497 2.3993775436 0 -3.1582072733 0.0211405548 -1.9244032218 0 -3.5185290108 -0.3889605034 2.3469379183 0 0.966956691 2.5047631809 -0.4061259052 0 1.1117421072 2.4211995064 1.3694327662 0 1.2584870383 4.7850370976 0.5692645268 0 2.7866794005 4.2849792275 1.3167513971 0 2.6439387459 4.3654089773 -0.454404602 Gaussian 16 20-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C15H11ClF3NO4)] 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 0 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6571,-1.2778,-2.4082;-5.0838,1.2533,1.2903;-4.8952,1.4566,-.8667;-5.8189,-.3164,-.0185;.1369,-2.1723,.3431;2.8071,1.8416,.3071;6.1107,-.504,.479;5.3389,1.4057,-.1809;5.1633,.2348,.1707;1.3386,-1.5054,.302;2.6718,.5098,.2717;-1.0463,-1.4495,.2906;1.4226,-.1202,.3244;3.8307,-.3114,.2148;-3.4645,-.1073,.2097;2.4774,-2.3171,.2466;3.711,-1.7095,.2134;-1.5543,-1,-.9311;-1.7515,-1.2309,1.4671;-2.7678,-.3266,-.9772;-2.9682,-.5607,1.4312;1.6296,2.6868,.4439;-4.8017,.5736,.155;2.1174,4.1165,.4699;.5228,.4712,.387;2.3741,-3.3934,.2229;4.6094,-2.3083,.1644;-1.3324,-1.5873,2.3994;-3.1582,.0211,-1.9244;-3.5185,-.389,2.3469;.967,2.5048,-.4061;1.1117,2.4212,1.3694;1.2585,4.785,.5693;2.7867,4.285,1.3168;2.6439,4.3654,-.4544; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/oxyfluorfen/gaussian/wate #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 oxyfluorfen CONF8 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1187 A 1043 A 1043 1530 1187 92 92 2205.0056484216 35 35 35 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 -0.0367044134 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.299258 0.000000 5.273964 2.174678 0.000000 5.768777 2.171932 2.171654 0.000000 3.000048 6.315685 6.320983 6.248730 0.000000 5.394894 7.973611 7.800758 8.897785 4.821073 0.000000 7.398516 11.360546 11.259862 11.941392 6.203821 4.055256 0.000000 6.936432 10.527044 10.257157 11.291014 6.335352 2.614955 2.162886 0.000000 6.543441 10.358248 10.185429 10.997635 5.575699 2.855198 1.240310 1.235080 0.000000 3.373398 7.059276 6.999922 7.262578 1.374903 3.655017 4.879275 4.970920 4.204084 0.000000 4.632418 7.857392 7.710483 8.535685 3.691130 1.339107 3.591230 2.849693 2.508706 2.416516 0.000000 2.732157 4.960460 4.959760 4.914993 1.387487 5.067605 7.221606 7.010329 6.435095 2.385510 4.202793 0.000000 3.623923 6.719572 6.619679 7.252270 2.421677 2.401210 4.706272 4.233266 3.760630 1.387919 1.400030 2.804251 0.000000 5.287207 9.114402 8.968636 9.652371 4.138041 2.385700 2.303328 2.319356 1.440883 2.764784 1.421507 5.008589 2.418113 0.000000 4.013070 2.375100 2.377239 2.374636 4.153579 6.568158 9.587165 8.940954 8.634668 5.003231 6.167529 2.766926 4.888483 7.298023 0.000000 4.237183 8.426660 8.356778 8.538235 2.346952 4.172172 4.067150 4.714815 3.705645 1.399617 2.833690 3.629192 2.438210 2.419745 6.339616 0.000000 5.112709 9.342681 9.233496 9.633932 3.606225 3.665556 2.698575 3.536936 2.427230 2.382847 2.451300 4.764987 2.788330 1.403263 7.352174 1.375461 0.000000 1.750446 4.740138 4.147354 4.414374 2.420349 5.350662 7.809362 7.339318 6.918449 3.185040 4.646059 1.397407 3.348487 5.548435 2.397288 4.401878 5.434750 0.000000 4.027171 4.160111 4.748880 4.425651 2.390813 5.618489 7.957348 7.742192 7.186391 3.313835 4.901532 1.388996 3.551738 5.794412 2.403706 4.533595 5.624946 2.417338 0.000000 2.721724 3.605695 2.778059 3.198132 3.686126 6.118054 8.998894 8.327873 8.033436 4.459638 5.643469 2.414993 4.392819 6.705334 1.393580 5.742179 6.730917 1.388622 2.797375 0.000000 4.538344 2.790380 3.614291 3.207440 3.663760 6.355207 9.128842 8.687495 8.266975 4.551438 5.856589 2.405154 4.549539 6.911332 1.394285 5.843188 6.885794 2.787921 1.389505 2.428048 0.000000 5.392725 6.916618 6.767833 8.044368 5.084162 1.455893 5.501163 3.973733 4.309781 4.204641 2.419691 4.928758 2.817121 3.726428 5.814718 5.078994 4.869575 5.061571 5.275137 5.516960 5.714884 0.000000 5.212983 1.352966 1.353546 1.362659 5.653816 7.715248 10.970255 10.180193 9.970792 6.484339 7.474666 4.267884 6.265182 8.677841 1.501604 7.832641 8.813741 3.768463 3.779100 2.495743 2.505453 6.775692 0.000000 6.714169 7.792782 7.618284 9.103490 6.594504 2.382706 6.107006 4.260268 4.943143 5.678070 3.654400 6.404833 4.295757 4.754621 7.004693 6.447504 6.045473 6.451532 6.675194 6.760215 6.975918 1.510898 7.779797 0.000000 3.502127 5.732469 5.647803 6.403262 2.671931 2.665016 5.673081 4.938629 4.651551 2.140034 2.152400 2.482092 1.078612 3.403549 4.032956 3.408067 3.866560 2.866401 3.039188 3.650483 3.787120 2.477225 5.330559 3.979632 0.000000 4.537307 8.851604 8.806387 8.755031 2.551540 5.253613 4.730399 5.655505 4.576768 2.154824 3.914919 3.934724 3.410221 3.408959 6.699814 1.081582 2.150131 4.742629 4.821308 6.106161 6.166362 6.129604 8.199625 7.518384 4.288338 0.000000 5.951167 10.387936 10.274937 10.618332 4.478060 4.526600 2.368183 3.800651 2.602725 3.370718 3.421625 5.721852 3.868915 2.143954 8.368590 2.133534 1.080739 6.395506 6.581697 7.723572 7.878959 5.823043 9.842438 6.897896 4.947237 2.485468 0.000000 4.864662 4.834483 5.711929 5.252591 2.594144 5.768067 7.762785 7.753809 7.105011 3.397017 4.995843 2.132548 3.748076 5.749605 3.395744 4.436404 5.498098 3.389136 1.082525 3.879602 2.160355 5.555605 4.662965 6.939567 3.424769 4.662272 6.388991 0.000000 2.859497 3.944640 2.489284 3.290228 4.561854 6.624117 9.589807 8.783912 8.583882 5.244800 6.249035 3.395500 5.105026 7.316502 2.159762 6.476178 7.399406 2.145193 3.879254 1.081884 3.410979 5.969693 2.707404 7.094838 4.369810 6.846638 8.374039 4.961433 0.000000 5.620438 2.502729 3.953300 3.300303 4.534122 7.010710 9.809395 9.384251 8.972145 5.386975 6.590475 3.386055 5.345834 7.652657 2.156424 6.639315 7.652564 3.870013 2.145991 3.408424 1.082094 6.291611 2.716230 7.455621 4.573149 6.947009 8.631903 2.493594 4.306085 0.000000 4.577533 6.407414 5.972919 7.359118 4.808863 2.081985 6.024454 4.513569 4.805716 4.089107 2.710272 4.491666 2.762563 4.064110 5.180709 5.094861 5.066913 4.349176 4.985436 4.721358 5.315834 1.093046 6.109137 2.165328 2.227449 6.096264 6.062836 5.468360 5.048814 6.006045 0.000000 5.575142 6.305107 6.481827 7.579846 4.806660 2.082950 5.859962 4.615556 4.757356 4.075411 2.700373 4.561090 2.765396 4.024028 5.355390 5.057369 5.015499 4.909627 4.641765 5.301701 5.053833 1.093265 6.313267 2.166702 2.261473 6.059530 6.004441 4.806533 5.902720 5.503810 1.783411 0.000000 7.020895 7.294984 7.142017 8.744085 7.050791 3.336263 7.178158 5.350910 6.009251 6.296608 4.512563 6.652785 4.914084 5.719715 6.809606 7.213167 6.951296 6.605219 6.786620 6.688146 6.869091 2.134508 7.391452 1.092953 4.379862 8.261470 7.855401 7.118205 6.958468 7.262937 2.497204 2.499906 0.000000 7.528595 8.434175 8.472219 9.849413 7.047393 2.643814 5.889419 4.128790 4.833801 6.054350 3.918800 6.973467 4.717089 4.840523 7.719766 6.695358 6.164868 7.199122 7.144460 7.575038 7.524093 2.157552 8.526869 1.092469 4.531446 7.766900 6.936931 7.254148 8.001692 7.915974 3.073901 2.506365 1.773180 0.000000 6.823503 8.511530 8.091349 9.681345 7.047177 2.641223 6.049856 4.012156 4.878517 6.061550 3.923442 6.927219 4.713683 4.871172 7.599931 6.721204 6.203965 6.829312 7.370984 7.181590 7.701807 2.157265 8.377741 1.092479 4.513496 7.793029 6.984546 7.706504 7.395841 8.272095 2.505315 3.074729 1.772981 1.778718 0.000000 C15H11ClF3NO4 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 0 350.61300959999977 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;9;5;6;7;8;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0F0F0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7974,-1.6589,2.1518;5.0882,1.5794,-1.132;4.9409,1.4053,1.0307;5.8851,-.1723,-.1252;-.0349,-2.0884,-.6983;-2.7911,1.7913,.0723;-6.0454,-.5728,-.4435;-5.3018,1.2145,.5214;-5.1081,.126,-.0291;-1.2497,-1.469,-.5228;-2.6259,.477,-.1239;1.133,-1.3557,-.5427;-1.3646,-.103,-.3054;-3.765,-.3708,-.1891;3.5224,.0133,-.2737;-2.3691,-2.3066,-.5882;-3.6147,-1.745,-.43;1.6568,-1.1095,.7292;1.8082,-.921,-1.676;2.856,-.4236,.8696;3.0104,-.2364,-1.5463;-1.6355,2.6768,.0627;4.8452,.7083,-.1257;-2.155,4.0771,.2911;-.4795,.513,-.2809;-2.2417,-3.3681,-.7516;-4.4985,-2.3658,-.4693;1.3774,-1.1229,-2.6484;3.2586,-.2336,1.8556;3.5373,.1035,-2.4282;-.9512,2.3686,.8574;-1.1317,2.5869,-.9034;-1.3132,4.7742,.2934;-2.8456,4.3713,-.5027;-2.6672,4.1506,1.2532; 0.4102684 0.1032009 0.0926634 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= 1043 RedAO= T EigKep= 1.04D-06 NBF= 1043 NBsUse= 1038 1.00D-06 EigRej= 9.30D-07 NBFU= 1038 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= 1160 1154 1160 1160 1160 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1693.91353579426 -1693.95641502176 -0.042879227497 -1693.99931545475 -0.042900432993 -1694.00007230869 -0.000756853939 -1694.00014984086 -0.000077532169 -1694.00015429504 -0.000004454182 -1694.00015518185 -0.000000886806 -1694.00015520563 -0.000000023787 -1694.00015522004 -0.000000014410 -1694.00015522093 -0.000000000884 -1694.00015522082 0.000000000108 -1694.00015522112 -0.000000000303 -1694.00015522095 0.000000000170 -1694.00015522 13 1.687923474356e+03 -8.396554895996e+03 2.809644512136e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772026171 LenY= 3770616015 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. PT35786.600S 2023-03-20T05:00:42.000 -101.56977 -24.72336 -24.72328 -24.71907 -19.19453 -19.17533 -19.16605 -19.16389 -14.56145 -10.43759 -10.27669 -10.27045 -10.26638 -10.25789 -10.23867 -10.22700 -10.21815 -10.20936 -10.20411 -10.20306 -10.19933 -10.19051 -10.18672 -10.15907 -9.48457 -7.24856 -7.23980 -7.23929 -1.32334 -1.23886 -1.23488 -1.23377 -1.11082 -1.09008 -1.05735 -0.91502 -0.89193 -0.86622 -0.82701 -0.79854 -0.78933 -0.76371 -0.75707 -0.73218 -0.69882 -0.66731 -0.64799 -0.64129 -0.61415 -0.60913 -0.60464 -0.60273 -0.58098 -0.57437 -0.56746 -0.54746 -0.53947 -0.52763 -0.51776 -0.50026 -0.49200 -0.48791 -0.48345 -0.47589 -0.46964 -0.46007 -0.45699 -0.44955 -0.44646 -0.44160 -0.43480 -0.43171 -0.42626 -0.41434 -0.40775 -0.39768 -0.39726 -0.39101 -0.38288 -0.37635 -0.35985 -0.35745 -0.35636 -0.33548 -0.33337 -0.32665 -0.32591 -0.30683 -0.28353 -0.27105 -0.26769 -0.24999 -0.10416 -0.05076 -0.04422 -0.02307 -0.00857 -0.00469 0.00105 0.01387 0.01850 0.02449 0.02936 0.02999 0.03559 0.04273 0.04472 0.04863 0.05240 0.05626 0.06283 0.06533 0.07067 0.07430 0.07544 0.07955 0.08684 0.08959 0.09211 0.09310 0.09812 0.10461 0.10704 0.11026 0.11519 0.11701 0.11955 0.12249 0.12383 0.12428 0.12805 0.13296 0.13642 0.13772 0.14367 0.14644 0.15083 0.15135 0.15815 0.16055 0.16184 0.16528 0.16650 0.16941 0.17442 0.17802 0.17930 0.18039 0.18426 0.18733 0.18935 0.19190 0.19662 0.19793 0.20107 0.20147 0.20566 0.20814 0.21132 0.21493 0.21670 0.21957 0.22186 0.22550 0.22758 0.22874 0.23100 0.23510 0.23641 0.23807 0.24511 0.24810 0.25009 0.25539 0.25755 0.25814 0.26096 0.26393 0.26717 0.27013 0.27431 0.27651 0.27859 0.28147 0.28477 0.28761 0.29235 0.29591 0.29817 0.30034 0.30515 0.30957 0.31155 0.31579 0.31987 0.32467 0.32680 0.32731 0.33162 0.33667 0.33918 0.34105 0.34377 0.34555 0.35232 0.35483 0.35686 0.36041 0.36198 0.36550 0.37302 0.37442 0.38165 0.38741 0.38989 0.39368 0.39680 0.39771 0.40206 0.40438 0.40985 0.41401 0.41506 0.41788 0.41856 0.42218 0.42610 0.42869 0.43396 0.43638 0.43852 0.44601 0.45117 0.45382 0.45724 0.45910 0.46862 0.47004 0.47250 0.47744 0.47908 0.48631 0.49145 0.49681 0.50198 0.50358 0.51017 0.51292 0.51701 0.52543 0.52739 0.52937 0.53381 0.54287 0.54506 0.55003 0.55419 0.55995 0.56319 0.56720 0.57074 0.57340 0.57679 0.57981 0.58493 0.58888 0.59288 0.59622 0.60038 0.60512 0.60738 0.60868 0.61786 0.61833 0.62371 0.62786 0.63689 0.63965 0.64421 0.65125 0.65504 0.66049 0.66495 0.66885 0.67236 0.67580 0.68180 0.68670 0.69136 0.69179 0.69871 0.70230 0.70984 0.71164 0.71676 0.72382 0.72671 0.73466 0.73720 0.74188 0.74461 0.74866 0.75556 0.76356 0.76819 0.77214 0.77700 0.77989 0.78690 0.79288 0.79842 0.80908 0.81332 0.81861 0.82437 0.82810 0.83141 0.83434 0.84212 0.85123 0.85692 0.85978 0.86599 0.87265 0.87551 0.88329 0.88675 0.89781 0.90021 0.90332 0.91013 0.91113 0.91988 0.93311 0.93570 0.94037 0.94498 0.95493 0.95996 0.97622 0.98190 0.99115 0.99758 1.00419 1.00925 1.01060 1.02111 1.02118 1.03182 1.03482 1.03656 1.04878 1.05053 1.05196 1.06419 1.06771 1.07692 1.08234 1.08682 1.09431 1.10111 1.10390 1.11772 1.11810 1.12249 1.12636 1.13104 1.13353 1.13865 1.14280 1.14605 1.15283 1.16109 1.16344 1.16673 1.16790 1.17532 1.18051 1.18738 1.19005 1.19689 1.19859 1.20801 1.21553 1.22067 1.22625 1.22817 1.23334 1.23670 1.24394 1.24596 1.25509 1.25702 1.25986 1.26536 1.27136 1.27578 1.27919 1.28242 1.28837 1.29493 1.29662 1.29794 1.30192 1.30733 1.31039 1.31397 1.31702 1.32283 1.32700 1.32922 1.33221 1.33963 1.34232 1.34746 1.35264 1.35814 1.36009 1.36765 1.37153 1.37815 1.38460 1.39032 1.39235 1.39743 1.39962 1.40460 1.41181 1.41529 1.41925 1.42188 1.42878 1.43122 1.44147 1.44713 1.45032 1.45397 1.45892 1.46605 1.47066 1.47506 1.47832 1.48679 1.48917 1.49899 1.50511 1.51004 1.51757 1.52257 1.53034 1.53071 1.53708 1.54172 1.54814 1.56030 1.56569 1.56758 1.57508 1.58315 1.59046 1.59435 1.60296 1.60982 1.61216 1.61567 1.62676 1.63720 1.64651 1.65523 1.65800 1.66227 1.67133 1.67491 1.67722 1.68103 1.68896 1.69961 1.70216 1.70911 1.71445 1.72159 1.72929 1.73926 1.74711 1.75531 1.76810 1.77378 1.78689 1.79407 1.80842 1.81606 1.82759 1.83121 1.84951 1.85260 1.86411 1.88478 1.88549 1.89933 1.91558 1.92249 1.93352 1.93949 1.95321 1.95595 1.97232 1.97695 1.98492 1.99746 1.99944 2.01583 2.03192 2.03433 2.04169 2.05780 2.06234 2.07263 2.07971 2.08194 2.08422 2.09096 2.10517 2.11859 2.12463 2.13377 2.14240 2.15553 2.16774 2.17336 2.18369 2.19104 2.19534 2.21809 2.22663 2.22959 2.23595 2.25136 2.25385 2.26948 2.28801 2.30486 2.30787 2.31702 2.31822 2.32734 2.34708 2.36229 2.37332 2.37778 2.38682 2.39642 2.40490 2.40993 2.42180 2.42755 2.44219 2.45399 2.46472 2.47454 2.49332 2.52333 2.53523 2.54491 2.55714 2.56568 2.59332 2.60030 2.60253 2.61316 2.62966 2.63486 2.64357 2.65681 2.66179 2.67268 2.68738 2.69139 2.70826 2.72642 2.73503 2.75370 2.77288 2.78301 2.79715 2.80437 2.81269 2.81741 2.82499 2.84540 2.84690 2.85196 2.86843 2.87082 2.87802 2.88184 2.88912 2.89966 2.90493 2.90951 2.91636 2.92044 2.92968 2.93968 2.94837 2.95901 2.96743 2.97040 2.97560 2.99224 2.99290 3.01292 3.01984 3.02446 3.03612 3.04185 3.05421 3.05908 3.07494 3.08361 3.09552 3.11347 3.11876 3.12255 3.13193 3.13925 3.14666 3.15634 3.16810 3.17584 3.18020 3.18555 3.18944 3.19901 3.20559 3.21060 3.21965 3.22531 3.24512 3.25632 3.25874 3.26353 3.27511 3.28511 3.30121 3.31190 3.32170 3.32836 3.33226 3.33680 3.34682 3.36405 3.37029 3.38032 3.38506 3.39949 3.40109 3.40464 3.40751 3.42139 3.42956 3.43810 3.44622 3.45243 3.46097 3.46828 3.47361 3.47838 3.48292 3.49441 3.50784 3.51175 3.52143 3.53629 3.54157 3.54930 3.55631 3.56400 3.57465 3.59479 3.60002 3.61794 3.62023 3.63262 3.64091 3.64789 3.65693 3.65957 3.67389 3.67816 3.69076 3.70025 3.70798 3.71474 3.73576 3.73803 3.74637 3.76346 3.79560 3.80362 3.81873 3.83000 3.83647 3.85469 3.87113 3.87821 3.89470 3.92498 3.92796 3.93382 3.93904 3.97956 3.98951 4.00974 4.01289 4.02735 4.04266 4.06347 4.07659 4.09231 4.09915 4.10289 4.12863 4.14351 4.14504 4.14944 4.16399 4.20211 4.20430 4.22060 4.24000 4.25108 4.25999 4.26647 4.28724 4.28849 4.30671 4.31415 4.31880 4.32335 4.33438 4.34315 4.35945 4.36072 4.36454 4.36974 4.38077 4.38883 4.40066 4.40594 4.43717 4.46613 4.46960 4.48120 4.49057 4.50449 4.50902 4.53151 4.54241 4.55105 4.56941 4.57970 4.59570 4.60215 4.60609 4.61649 4.62777 4.63787 4.64537 4.65347 4.65928 4.67387 4.68952 4.69364 4.69694 4.70756 4.70868 4.71760 4.74012 4.75211 4.75905 4.76363 4.78548 4.79054 4.80670 4.82944 4.84346 4.87868 4.91073 4.91774 4.91854 4.93071 4.94845 4.96395 4.97083 4.99339 5.02295 5.02598 5.06443 5.08500 5.08836 5.09443 5.13582 5.16368 5.17251 5.18144 5.18826 5.19769 5.20979 5.24541 5.27457 5.28667 5.30249 5.31550 5.33395 5.34113 5.34734 5.37697 5.40089 5.41665 5.42806 5.45956 5.47550 5.51400 5.53233 5.56432 5.57317 5.58283 5.61118 5.63313 5.63747 5.64048 5.66110 5.68270 5.71721 5.72502 5.74927 5.78295 5.79726 5.83703 5.86023 5.87865 5.90064 5.91391 5.91984 5.92584 5.98253 5.99051 6.02051 6.08638 6.11739 6.22849 6.31248 6.33300 6.36335 6.38135 6.40059 6.41474 6.47317 6.47368 6.51334 6.51584 6.52398 6.52491 6.57577 6.58204 6.58720 6.59630 6.60467 6.61764 6.62179 6.66516 6.66857 6.69818 6.71814 6.72878 6.73052 6.76411 6.77547 6.77927 6.82529 6.83055 6.84444 6.88923 6.89313 6.91448 7.00773 7.04028 7.09609 7.09835 7.12126 7.13750 7.14572 7.16199 7.16965 7.18445 7.20248 7.21946 7.23906 7.24914 7.25949 7.26583 7.26758 7.28785 7.30432 7.32105 7.33496 7.34553 7.35619 7.36287 7.39184 7.40167 7.42878 7.43375 7.44111 7.44699 7.45628 7.46622 7.47280 7.50589 7.51722 7.52648 7.54442 7.56122 7.56847 7.60752 7.62279 7.64835 7.66395 7.67157 7.67693 7.68844 7.70539 7.76999 7.78815 7.83887 7.84560 7.87227 7.89432 7.91023 7.92630 7.93824 7.95356 7.97006 7.98141 7.99252 8.05247 8.09332 8.09687 8.10349 8.12497 8.17200 8.22577 8.24648 8.27083 8.30428 8.32098 8.33265 8.34184 8.40144 8.41834 8.44441 8.48692 8.54345 8.61341 8.73853 8.97830 9.08893 9.11650 9.35937 9.37427 10.09493 10.35164 10.37787 10.74696 11.20372 11.28307 14.30322 14.31104 14.34709 14.35674 14.43077 14.45028 14.49916 14.54050 14.55768 14.57197 14.59801 14.61809 14.65409 14.83308 14.98613 15.02567 15.04807 15.10706 15.13352 15.41347 19.28191 19.29162 19.30661 19.34153 19.34494 19.34913 19.36403 19.36629 19.39304 19.44664 19.45040 19.45648 19.61468 19.84153 19.85605 23.97970 24.19031 24.27047 24.41114 24.52227 24.91712 24.92216 24.99000 25.00111 25.28843 25.35548 25.40761 25.44214 25.77695 25.78632 26.26417 27.11180 28.42331 36.09702 50.27922 50.29806 50.31157 50.48924 66.95508 67.02741 67.04380 216.11551 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 Cl F F F O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.613317 -0.512931 -0.518657 -0.461073 -0.778943 -0.685967 -0.478571 -0.439285 -0.129212 0.511793 0.330758 -0.599832 -0.471504 0.502938 0.199562 -0.086367 0.241166 1.554021 -0.230794 -0.440088 -0.010759 0.140978 1.580250 -0.567083 0.231447 0.168777 0.180143 0.171962 0.170910 0.165080 0.199378 0.191767 0.162197 0.161225 0.160034 -0.00000 8.0085 -0.2761 -2.6423 8.4377 -222.4737 -136.4151 -137.1579 6.9072 -0.9453 0.9041 -57.1248 28.9338 28.1910 6.9072 -0.9453 0.9041 368.8823 37.4772 -7.4055 -7.5686 -68.6227 -5.2800 38.2736 6.6694 -3.7528 9.5881 -13429.8764 -2243.8570 -866.3349 218.2774 -13.6512 98.8547 9.7925 -49.1282 -4.1415 -2130.9470 -1787.7683 -558.0524 -52.6871 21.0827 2.7198 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2023-03-20T00:00:00.000 0 Single Point oxyfluorfen CONF8water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1694.0001552 RMSD=6.035e-09 Dipole=-3.1643703,-0.3546651,0.9386511 Quadrupole=-42.1292312,21.4755966,20.6536346,-6.3265328,-2.894265,-0.7074564 PG=C01 [X(C15H11Cl1F3N1O4)] 0 -0.6571261927 -1.2777907192 -2.4082360396 0 -5.0837579942 1.2533427702 1.2902689746 0 -4.8952115874 1.4565980695 -0.8666640146 0 -5.818866154 -0.3163997468 -0.018476162 0 0.1369328325 -2.1723038523 0.3430550942 0 2.8071119706 1.8416216478 0.3071287225 0 6.110684187 -0.504007346 0.4789834986 0 5.3388682393 1.4056894632 -0.1808904177 0 5.1633171434 0.2348086534 0.1707373116 0 1.3385533594 -1.5053862329 0.3019811603 0 2.6717782018 0.5098422003 0.271700701 0 -1.0462761089 -1.4495405388 0.2906060007 0 1.4226360193 -0.1201976722 0.3244150921 0 3.8306856309 -0.3113596135 0.2147615841 0 -3.4644826157 -0.1073016283 0.2096703295 0 2.4774296791 -2.3170642255 0.2466062463 0 3.7109879965 -1.709507868 0.2134028475 0 -1.5542923042 -0.9999549759 -0.9310894442 0 -1.751543344 -1.2309284175 1.4670907653 0 -2.7678360428 -0.3265632543 -0.9772045458 0 -2.9681816137 -0.5606843399 1.431210656 0 1.6295567792 2.6867704564 0.443923406 0 -4.8017036142 0.5736237679 0.1549523485 0 2.1174032436 4.1165064449 0.4698890866 0 0.5228167184 0.4712492881 0.3870260829 0 2.3740661953 -3.3934360273 0.2229369671 0 4.6093625143 -2.3082741474 0.1644260115 0 -1.3323899705 -1.5873159497 2.3993775436 0 -3.1582072733 0.0211405548 -1.9244032218 0 -3.5185290108 -0.3889605034 2.3469379183 0 0.966956691 2.5047631809 -0.4061259052 0 1.1117421072 2.4211995064 1.3694327662 0 1.2584870383 4.7850370976 0.5692645268 0 2.7866794005 4.2849792275 1.3167513971 0 2.6439387459 4.3654089773 -0.454404602