Gaussian 16 GINC-GARGANTILLA ALCAMI Optimization Hexaflumuron CONF1 octanol EM64L-G16RevC.01 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 115 115 702 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C16H8Cl2F6N2O3)] C1[X(C16H8Cl2F6N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 453.0792191999998 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;8;12;13;9;10;11;30;31;32;33;34;35;36;37/rA:37nCl0Cl0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8544,-2.7192,.0792;-3.2065,2.5455,-.9399;-4.8209,1.2168,1.306;-4.6029,-.8803,1.7086;-6.6331,-1.454,-.0562;-6.8673,.68,-.4648;5.7804,-1.8871,-1.489;5.4639,1.4431,1.7678;-4.2713,-.1507,-.3788;1.8007,2.252,-.9009;3.4924,-1.3182,.3105;1.2774,.1321,-.2332;3.4843,.8516,-.3853;-.1126,.1426,-.2902;-2.9062,-.0514,-.314;-.7409,-1.0846,-.0763;-.8866,1.2709,-.5504;-2.117,-1.1756,-.096;-2.2669,1.1559,-.5575;-4.9896,-.0037,.7635;5.5732,-.2134,.1249;2.1216,1.1444,-.5277;4.0865,-.2959,.0326;-6.4729,-.218,.4622;6.3748,-1.058,-.6302;6.2171,.6445,1.0051;7.7501,-1.0503,-.5428;7.5895,.6825,1.1339;8.3478,-.1714,.3476;-.15,-1.9747,.0991;-.4395,2.2319,-.7425;1.7081,-.7484,.0371;4.0828,1.6252,-.6516;-7.0863,-.1125,1.3592;8.3392,-1.7163,-1.1577;8.054,1.3611,1.8356;9.4256,-.1539,.4316; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461737/Gau-2540441.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461737/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Hexaflumuron CONF1 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 19 19 19 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 5 6 7 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 21 21 24 25 26 27 27 28 28 29 18 19 20 20 24 24 25 26 15 20 22 23 14 22 32 22 23 33 16 17 18 19 18 30 19 31 24 23 25 26 34 27 28 29 35 29 36 37 1.7197 1.7205 1.3462 1.3458 1.3498 1.3496 1.3336 1.3367 1.3702 1.3573 1.212 1.2147 1.3913 1.3506 1.0168 1.4011 1.3617 1.0136 1.3953 1.3927 1.3908 1.3876 1.3792 1.0827 1.3852 1.0772 1.5286 1.4918 1.3879 1.3875 1.0918 1.3781 1.3789 1.3866 1.0811 1.3865 1.0811 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 15 14 14 22 22 22 23 12 12 16 9 9 18 14 14 18 14 14 19 1 1 15 2 2 15 3 3 3 4 4 9 23 23 25 10 10 12 11 11 13 5 5 5 6 6 20 7 7 21 8 8 21 25 25 29 26 26 29 27 27 28 9 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 20 22 32 32 23 33 33 16 17 17 18 19 19 18 30 30 19 31 31 15 16 16 15 17 17 4 9 24 9 24 24 25 26 26 12 13 13 13 21 21 6 20 34 20 34 34 21 27 27 21 28 28 29 35 35 29 36 36 28 37 37 118.6606 127.582 116.1439 116.2506 129.6039 112.8365 117.5549 115.9136 124.6797 119.4049 120.9432 120.9131 117.9906 120.3389 120.142 119.5175 119.1724 121.7001 119.1271 119.8833 119.0486 121.0055 119.3481 118.5717 122.0387 105.7559 111.7747 109.1543 111.6166 109.0167 109.4208 120.5467 122.4034 116.9635 125.9134 118.6741 115.4115 124.2756 121.3226 114.4013 108.1052 108.618 109.7148 109.0053 109.6216 111.6982 118.1211 119.2861 122.5801 118.0244 119.4109 122.5546 118.3222 120.2857 121.3922 118.3211 120.3693 121.3091 121.2522 119.3289 119.4187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 20 20 15 15 15 22 22 32 32 14 14 32 32 23 23 33 33 22 22 33 33 12 12 17 17 12 12 16 16 9 9 19 19 9 9 18 18 14 14 30 30 14 14 31 31 3 3 3 4 4 4 9 9 9 25 25 26 26 23 23 26 26 23 23 25 25 7 7 21 21 8 8 21 21 25 25 35 35 26 26 36 36 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 15 15 20 20 20 14 14 14 14 22 22 22 22 22 22 22 22 23 23 23 23 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 24 24 24 24 24 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 18 19 3 4 24 16 17 16 17 10 13 10 13 10 12 10 12 11 21 11 21 18 30 18 30 19 31 19 31 1 16 1 16 2 17 2 17 1 15 1 15 2 15 2 15 5 6 34 5 6 34 5 6 34 11 13 11 13 7 27 7 27 8 28 8 28 29 35 29 35 29 36 29 36 28 37 28 37 27 37 27 37 90.7105 -93.8775 61.606 -56.6112 -177.3648 173.1072 -6.3972 -5.0515 175.4442 -0.1641 -179.7939 177.9929 -1.637 178.8536 -1.4881 -1.9711 177.6872 3.2976 -176.9278 -175.8451 3.9295 179.1996 -1.2698 -1.2683 178.2623 -178.8891 0.8683 1.6227 -178.62 0.6608 177.7542 -174.8818 2.2117 0.2261 -177.3953 175.7701 -1.8513 176.4312 -0.6861 -3.1023 179.7804 -177.6907 -0.0515 2.5456 -179.8152 -178.7948 63.6331 -57.6526 -63.7226 178.7053 57.4196 58.5997 -58.9724 179.7419 59.8511 -119.9309 -116.6652 63.5528 3.6553 -177.6517 -179.6445 -0.9515 -1.6831 177.1556 -178.3171 0.5215 179.4011 -0.5651 0.7227 -179.2435 178.936 -0.8099 0.1128 -179.6331 -0.0379 179.8116 179.9279 -0.2226 -0.3648 179.7858 179.3786 -0.4708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 731 A 702 A 1142 731 3087.9314804227 37 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= 702 RedAO= T EigKep= 1.28D-06 NBF= 702 NBsUse= 699 1.00D-06 EigRej= 9.69D-07 NBFU= 699 Berny optimization. local minimum Step number 16 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00262 0.00386 0.00663 0.00867 0.01815 0.01838 0.02017 0.02090 0.02140 0.02207 0.02222 0.02241 0.02249 0.02264 0.02267 0.02273 0.02287 0.02292 0.02294 0.02305 0.02321 0.02326 0.02335 0.02363 0.02433 0.02863 0.03100 0.04566 0.05274 0.05464 0.06024 0.08360 0.08883 0.09158 0.15769 0.15963 0.15996 0.16001 0.16005 0.16107 0.16161 0.16205 0.18792 0.20911 0.21751 0.22169 0.23092 0.23219 0.23334 0.23454 0.23542 0.23857 0.24183 0.24566 0.24624 0.24938 0.24987 0.25006 0.25039 0.25099 0.25234 0.25447 0.26552 0.29096 0.30798 0.31023 0.33385 0.33570 0.34649 0.35672 0.35808 0.35863 0.35865 0.35881 0.37295 0.38982 0.41010 0.43305 0.43820 0.44601 0.44942 0.45103 0.45578 0.46880 0.47251 0.47690 0.48339 0.48476 0.48702 0.49049 0.49704 0.50323 0.50705 0.52525 0.54096 0.55084 0.55267 0.55744 0.55939 0.56538 0.58152 0.61182 0.64796 0.97986 0.99082 -4.42594174e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.30638 3.30803 2.57747 2.57752 2.57380 2.57400 2.55405 2.56379 2.63259 2.57382 2.31058 2.31609 2.65022 2.56735 1.92775 2.67158 2.59495 1.91481 2.64730 2.64262 2.64302 2.63746 2.61655 2.04628 2.62577 2.03603 2.90998 2.82698 2.64237 2.63993 2.06158 2.61236 2.61222 2.63345 2.04559 2.63230 2.04552 2.04680 2.07596 2.22969 2.04090 2.01238 2.26643 1.95372 2.06295 2.02890 2.16406 2.09003 2.10588 2.11082 2.06178 2.09470 2.09797 2.09047 2.08049 2.11097 2.09168 2.09709 2.07331 2.11228 2.09357 2.06419 2.12486 1.83957 1.96019 1.89374 1.95996 1.89441 1.91301 2.10568 2.15425 2.02205 2.20435 2.06678 2.01205 2.15390 2.11912 2.01013 1.88487 1.90410 1.91779 1.90402 1.91691 1.93535 2.06782 2.06694 2.14810 2.06422 2.06616 2.15260 2.06894 2.08527 2.12897 2.06544 2.08690 2.13083 2.10915 2.08718 2.08686 1.62543 -1.62222 1.05235 -1.01740 -3.12447 -3.09873 0.06407 0.01962 -3.10076 -0.02472 3.12003 3.13978 0.00135 3.11597 -0.02852 -0.01060 3.12809 0.05446 -3.09643 -3.10294 0.02935 3.13088 -0.02065 -0.03097 3.10069 -3.13284 0.01933 0.03067 -3.10035 -0.00439 3.10270 -3.04285 0.06423 0.00158 -3.10293 3.03973 -0.06478 3.09014 -0.01741 -0.04157 3.13407 -3.08717 0.01794 0.04396 -3.13411 -3.10220 1.12566 -0.98770 -1.11158 3.11628 1.00293 1.03477 -1.02055 -3.13390 0.81737 -2.31513 -2.26925 0.88144 0.06964 -3.10005 -3.12294 -0.00943 -0.03441 3.08525 -3.12345 -0.00379 3.12849 -0.01231 0.01497 -3.12583 3.13040 -0.00596 0.01076 -3.12560 -0.00739 3.13353 3.13338 -0.00888 -0.00491 3.13735 3.13131 -0.00961 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 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 -0.00001 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 -0.00001 -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 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 0.00002 -0.00000 -0.00001 0.00001 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 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00010 -0.00011 -0.00010 0.00009 0.00010 0.00003 0.00003 -0.00007 -0.00008 -0.00001 -0.00002 -0.00011 -0.00010 0.00006 0.00007 0.00015 0.00014 -0.00003 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00011 0.00012 0.00011 0.00011 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00003 -0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00006 0.00005 -0.00011 -0.00010 -0.00009 0.00002 0.00000 -0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00018 -0.00019 0.00001 0.00000 0.00012 0.00011 -0.00008 -0.00009 -0.00003 -0.00003 -0.00001 -0.00001 0.00004 0.00005 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00003 -0.00000 -0.00004 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00027 -0.00027 -0.00026 -0.00025 -0.00001 -0.00004 -0.00003 -0.00006 0.00002 0.00001 0.00003 0.00003 0.00002 0.00001 0.00005 0.00003 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00001 -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 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 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 -0.00001 0.00008 0.00006 -0.00021 -0.00021 -0.00020 0.00011 0.00010 0.00002 0.00001 -0.00009 -0.00009 -0.00000 -0.00001 -0.00029 -0.00029 0.00006 0.00007 0.00026 0.00025 -0.00011 -0.00012 -0.00002 -0.00001 -0.00000 0.00000 0.00003 0.00003 0.00001 0.00002 -0.00004 -0.00000 -0.00003 0.00001 0.00003 0.00001 0.00002 -0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00002 0.00003 0.00002 0.00002 0.00004 0.00003 0.00003 0.00002 0.00001 0.00001 -0.00016 -0.00015 -0.00015 -0.00014 -0.00001 -0.00003 -0.00002 -0.00004 -0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00004 0.00002 0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 3.30636 3.30801 2.57747 2.57754 2.57380 2.57399 2.55404 2.56379 2.63258 2.57380 2.31058 2.31610 2.65022 2.56737 1.92776 2.67158 2.59496 1.91480 2.64730 2.64262 2.64303 2.63746 2.61655 2.04628 2.62577 2.03603 2.90999 2.82699 2.64237 2.63993 2.06158 2.61236 2.61222 2.63344 2.04559 2.63230 2.04552 2.04680 2.07598 2.22970 2.04091 2.01236 2.26643 1.95372 2.06294 2.02889 2.16408 2.09003 2.10587 2.11082 2.06179 2.09471 2.09797 2.09046 2.08049 2.11097 2.09167 2.09709 2.07332 2.11227 2.09356 2.06420 2.12485 1.83957 1.96019 1.89376 1.95995 1.89440 1.91301 2.10569 2.15424 2.02206 2.20435 2.06678 2.01205 2.15389 2.11912 2.01014 1.88487 1.90409 1.91779 1.90403 1.91691 1.93534 2.06782 2.06695 2.14809 2.06423 2.06617 2.15259 2.06894 2.08527 2.12897 2.06544 2.08691 2.13083 2.10915 2.08718 2.08686 1.62550 -1.62215 1.05214 -1.01761 -3.12466 -3.09862 0.06417 0.01965 -3.10075 -0.02482 3.11994 3.13978 0.00135 3.11567 -0.02881 -0.01054 3.12816 0.05473 -3.09617 -3.10305 0.02923 3.13086 -0.02066 -0.03098 3.10069 -3.13281 0.01937 0.03068 -3.10033 -0.00443 3.10269 -3.04288 0.06424 0.00161 -3.10292 3.03975 -0.06478 3.09016 -0.01742 -0.04154 3.13406 -3.08720 0.01793 0.04392 -3.13413 -3.10217 1.12568 -0.98768 -1.11154 3.11631 1.00296 1.03479 -1.02054 -3.13389 0.81721 -2.31528 -2.26940 0.88130 0.06963 -3.10008 -3.12296 -0.00948 -0.03441 3.08525 -3.12344 -0.00377 3.12850 -0.01231 0.01501 -3.12580 3.13041 -0.00596 0.01077 -3.12561 -0.00740 3.13351 3.13339 -0.00888 -0.00493 3.13734 3.13130 -0.00961 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001138 0.000310 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.118678e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 5 6 7 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 21 21 24 25 26 27 27 28 28 29 18 19 20 20 24 24 25 26 15 20 22 23 14 22 32 22 23 33 16 17 18 19 18 30 19 31 24 23 25 26 34 27 28 29 35 29 36 37 1.7497 1.7505 1.3639 1.364 1.362 1.3621 1.3515 1.3567 1.3931 1.362 1.2227 1.2256 1.4024 1.3586 1.0201 1.4137 1.3732 1.0133 1.4009 1.3984 1.3986 1.3957 1.3846 1.0828 1.3895 1.0774 1.5399 1.496 1.3983 1.397 1.0909 1.3824 1.3823 1.3936 1.0825 1.393 1.0824 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 15 14 14 22 22 22 23 12 12 16 9 9 18 14 14 18 14 14 19 1 1 15 2 2 15 3 3 3 4 4 9 23 23 25 10 10 12 11 11 13 5 5 5 6 6 20 7 7 21 8 8 21 25 25 29 26 26 29 27 27 28 9 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 20 22 32 32 23 33 33 16 17 17 18 19 19 18 30 30 19 31 31 15 16 16 15 17 17 4 9 24 9 24 24 25 26 26 12 13 13 13 21 21 6 20 34 20 34 34 21 27 27 21 28 28 29 35 35 29 36 36 28 37 37 118.9438 127.752 116.9352 115.3008 129.8567 111.9397 118.1983 116.2474 123.9918 119.7498 120.658 120.9413 118.1311 120.0176 120.2048 119.7752 119.2032 120.9497 119.8443 120.1545 118.7921 121.0245 119.9525 118.2692 121.7454 105.3995 112.3106 108.5036 112.2977 108.5415 109.6072 120.6466 123.4295 115.8548 126.2997 118.418 115.2821 123.4093 121.4166 115.172 107.995 109.0966 109.8815 109.0923 109.8306 110.8876 118.4771 118.4271 123.0769 118.2713 118.3825 123.3347 118.5414 119.4774 121.9811 118.3408 119.5708 122.0876 120.8451 119.5864 119.5684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 20 20 15 15 15 22 22 32 32 14 14 32 32 23 23 33 33 22 22 33 33 12 12 17 17 12 12 16 16 9 9 19 19 9 9 18 18 14 14 30 30 14 14 31 31 3 3 3 4 4 4 9 9 9 25 25 26 26 23 23 26 26 23 23 25 25 7 7 21 21 8 8 21 21 25 25 35 35 26 26 36 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 15 15 20 20 20 14 14 14 14 22 22 22 22 22 22 22 22 23 23 23 23 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 24 24 24 24 24 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 18 19 3 4 24 16 17 16 17 10 13 10 13 10 12 10 12 11 21 11 21 18 30 18 30 19 31 19 31 1 16 1 16 2 17 2 17 1 15 1 15 2 15 2 15 5 6 34 5 6 34 5 6 34 11 13 11 13 7 27 7 27 8 28 8 28 29 35 29 35 29 36 29 36 28 37 28 37 27 37 27 93.13 -92.9461 60.2951 -58.293 -179.0187 -177.5443 3.6711 1.1242 -177.6604 -1.4166 178.7646 179.8964 0.0776 178.5317 -1.6343 -0.6074 179.2265 3.1204 -177.4122 -177.7856 1.6818 179.3861 -1.1831 -1.7745 177.6563 -179.4985 1.1077 1.7571 -177.6367 -0.2517 177.7714 -174.3427 3.6803 0.0904 -177.785 174.1639 -3.7114 177.0517 -0.9977 -2.3816 179.569 -176.8819 1.028 2.5187 -179.5714 -177.7432 64.4954 -56.5908 -63.6889 178.5497 57.4634 59.2882 -58.4732 -179.5595 46.8319 -132.6471 -130.0183 50.5027 3.9898 -177.6197 -178.9311 -0.5406 -1.9717 176.7718 -178.9606 -0.2171 179.2492 -0.7054 0.8579 -179.0967 179.3585 -0.3417 0.6163 -179.0838 -0.4237 179.5378 179.5297 -0.5088 -0.2815 179.7569 179.4107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0418713524 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 453.0792191999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;8;12;13;9;10;11;30;31;32;33;34;35;36;37/rA:37nCl0Cl0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8544,-2.7192,.0792;-3.2065,2.5455,-.9399;-4.8209,1.2168,1.306;-4.6029,-.8803,1.7086;-6.6331,-1.454,-.0562;-6.8673,.68,-.4648;5.7804,-1.8871,-1.489;5.4639,1.4431,1.7678;-4.2713,-.1507,-.3788;1.8006,2.252,-.9009;3.4924,-1.3182,.3105;1.2774,.1321,-.2332;3.4843,.8516,-.3853;-.1126,.1426,-.2902;-2.9062,-.0514,-.314;-.7409,-1.0846,-.0763;-.8866,1.2709,-.5504;-2.117,-1.1756,-.096;-2.2669,1.1559,-.5575;-4.9896,-.0037,.7635;5.5732,-.2134,.1249;2.1216,1.1444,-.5277;4.0865,-.2959,.0326;-6.4729,-.218,.4622;6.3748,-1.058,-.6302;6.2171,.6445,1.0052;7.7501,-1.0503,-.5428;7.5895,.6825,1.1339;8.3478,-.1714,.3476;-.15,-1.9747,.0991;-.4396,2.2319,-.7425;1.7081,-.7484,.0371;4.0828,1.6251,-.6516;-7.0863,-.1125,1.3592;8.3392,-1.7163,-1.1577;8.054,1.3611,1.8356;9.4256,-.1539,.4316; 0.000000 5.374002 0.000000 4.567729 3.068530 0.000000 3.015570 4.549831 2.146507 0.000000 3.987196 5.340290 3.503230 2.750457 0.000000 5.287154 4.136088 2.758912 3.505088 2.185365 0.000000 8.815341 10.035630 11.394434 10.911038 12.503373 12.946128 0.000000 9.453552 9.150027 10.297640 10.331626 12.572076 12.554880 4.668811 0.000000 2.968962 2.952612 2.238378 2.235934 2.716812 2.727045 10.260753 10.095588 0.000000 6.880626 5.015908 7.055991 7.591231 9.250747 8.820131 5.772070 4.603879 6.550846 0.000000 6.503680 7.833737 8.748056 8.226840 10.133044 10.579097 2.965881 3.692644 7.881163 4.132323 0.000000 5.029880 5.140980 6.382417 6.274888 8.069930 8.166425 5.092244 4.821714 5.557809 2.283307 2.702810 0.000000 7.290110 6.924163 8.483547 8.531567 10.382020 10.353340 3.740437 2.984058 7.820076 2.249812 2.278695 2.326180 0.000000 3.980433 3.970903 5.086192 5.020386 6.717186 6.778258 6.347011 6.084735 4.169905 2.912572 3.935881 1.391274 3.667385 0.000000 2.697146 2.688087 2.810426 2.767075 3.990412 4.030844 8.955863 8.753636 1.370170 5.273027 6.552658 4.188470 6.454423 2.800432 0.000000 2.676307 4.472449 4.883960 4.259369 5.903748 6.387249 6.720665 6.949097 3.664273 4.274687 4.257393 2.361997 4.658053 1.395255 2.410921 0.000000 4.493307 2.675528 4.350627 4.852017 6.379034 6.010456 7.436563 6.762540 3.675116 2.882112 5.159475 2.465844 4.394054 1.392735 2.425569 2.407198 0.000000 1.719655 3.968087 3.872984 3.086015 4.524839 5.113158 8.050783 8.234150 2.402336 5.267286 5.625926 3.640221 5.963898 2.406854 1.390757 1.379202 2.775932 0.000000 3.970726 1.720520 3.162115 3.839011 5.111377 4.625839 8.653704 8.078059 2.399225 4.226666 6.328066 3.703479 5.761862 2.395642 1.387600 2.753178 1.385166 2.381400 0.000000 3.521549 3.546756 1.346235 1.345811 2.340149 2.345614 11.163018 10.600812 1.357317 7.346149 8.595206 6.347246 8.594101 4.991638 2.345981 4.463692 4.492852 3.219282 3.240748 0.000000 8.792390 9.264421 10.558341 10.320234 12.270562 12.486510 2.334367 2.335589 9.857581 4.622008 2.363266 4.324530 2.399625 5.712109 8.492369 6.377193 6.662461 7.753361 7.988045 10.584202 0.000000 6.329021 5.524650 7.180950 7.370207 9.144345 9.001109 4.847803 4.065645 6.524429 1.212033 2.940465 1.350594 1.401070 2.460040 5.172499 3.656053 3.010918 4.851252 4.388651 7.318098 3.766086 0.000000 7.351942 7.887207 9.124262 8.868890 10.782382 11.008467 2.777876 2.816380 8.369181 3.548041 1.214652 2.853930 1.361669 4.234328 7.005624 4.892713 5.246584 6.266931 6.543886 9.110203 1.491847 2.499897 0.000000 4.415414 4.502469 2.345106 2.342778 1.349838 1.349622 12.519359 12.122274 2.357714 8.741288 10.026952 7.789301 10.050260 6.414722 3.653914 5.821996 5.869319 4.494652 4.540615 1.528634 12.050817 8.757908 10.568414 0.000000 9.404295 10.241244 11.587391 11.225517 13.026585 13.356697 1.333558 3.582739 10.687626 5.652661 3.043162 5.249506 3.472991 6.606365 9.340824 7.137339 7.626140 8.509415 8.921114 11.497988 1.387871 4.790731 2.501281 12.921354 0.000000 9.719229 9.808259 11.056935 10.949565 13.063601 13.166764 3.580591 1.336741 10.609112 5.071721 3.429102 5.118224 3.073186 6.480370 9.244433 7.250771 7.298928 8.601309 8.641890 11.228035 1.387516 4.401448 2.523747 12.730816 2.365944 0.000000 10.753022 11.538448 12.906923 12.557687 14.397109 14.719683 2.339990 4.096732 12.056120 6.813963 4.350631 6.587093 4.673265 7.956752 10.705519 8.503950 8.943202 9.878035 10.257143 12.849216 2.425944 6.041320 3.784467 14.282711 1.378111 2.760187 0.000000 11.034395 11.150099 12.423069 12.305585 14.431296 14.544894 4.093339 2.344910 11.985790 6.333567 4.633235 6.481776 4.380504 7.851219 10.620478 8.601337 8.661766 9.958953 10.011664 12.603219 2.426040 5.733388 3.800054 14.107126 2.759841 1.378913 2.416548 0.000000 11.491374 11.939074 13.276298 13.041308 15.041106 15.260529 3.592861 3.597309 12.639954 7.092038 4.989114 7.100656 5.023668 8.490233 11.274086 9.144327 9.389367 10.522215 10.735606 13.344921 2.783782 6.423637 4.274683 14.821154 2.373783 2.374407 1.386560 1.386500 0.000000 2.805064 5.554624 5.784392 4.859678 6.505818 7.244806 6.139943 6.780963 4.532121 4.761296 3.707115 2.566446 4.629350 2.153124 3.386215 1.082658 3.390904 2.132069 3.835718 5.267613 5.988187 3.909208 4.557527 6.572366 6.629128 6.944119 7.979877 8.248073 8.690560 0.000000 5.569604 2.791662 4.941981 5.746985 7.239981 6.618276 7.497430 6.463330 4.526709 2.245881 5.401178 2.759825 4.174875 2.162555 3.388464 3.396223 1.077169 3.852662 2.128731 5.288579 6.548719 2.790755 5.241780 6.622276 7.567823 7.062969 8.825193 8.389682 9.175073 4.299733 0.000000 4.970138 5.996473 6.935411 6.529967 8.371518 8.708023 4.495441 4.680153 6.023540 3.144949 1.892930 1.016766 2.427618 2.053310 4.679866 2.474631 3.339913 3.851198 4.447535 6.778012 3.902974 2.018088 2.421097 8.209147 4.724328 4.817485 6.077287 6.151481 6.671927 2.227158 3.755323 0.000000 8.217790 7.352854 9.125527 9.342917 11.165412 10.992409 3.989871 2.791834 8.545083 2.379786 3.152397 3.205349 1.013626 4.464319 7.195235 5.562601 4.983021 6.825721 6.367757 9.325466 2.490896 2.023060 2.039254 10.773116 3.528884 2.874351 4.540838 4.046383 4.734579 5.607042 4.563796 3.427401 0.000000 5.132458 5.234832 2.627102 2.622709 2.002074 2.000761 13.297052 12.652788 3.308505 9.469753 10.698687 8.517456 10.756863 7.170576 4.502886 6.577886 6.632988 5.285952 5.339324 2.182369 12.719936 9.482886 11.252777 1.091768 13.640100 13.329594 14.987182 14.698985 15.467279 7.291586 7.354756 8.915903 11.480904 0.000000 11.306305 12.309130 13.706274 13.282086 15.015077 15.409757 2.585874 5.177686 12.731158 7.652886 5.079929 7.358016 5.546267 8.697251 11.399303 9.166142 9.716368 10.523896 11.004557 13.575034 3.399222 6.873114 4.638958 14.975535 2.137884 3.841179 1.081061 3.401141 2.157042 8.585647 9.634730 6.807069 5.434932 15.711552 0.000000 11.778250 11.657867 12.886631 12.854526 15.073661 15.112962 5.174328 2.592330 12.613542 6.883791 5.505752 7.191120 5.106287 8.526293 11.258016 9.326754 9.253924 10.659069 10.596744 13.158585 3.399936 6.389490 4.662308 14.676853 3.840841 2.139504 3.400608 1.081084 2.156147 9.024904 8.918838 6.924966 4.693229 15.219298 4.302528 0.000000 12.550014 12.989953 14.338992 14.105252 16.118628 16.338847 4.469984 4.475638 13.720825 8.105825 6.047576 8.180253 6.080921 9.570108 12.354786 10.221695 10.456373 11.599748 11.807182 14.419812 3.865014 7.480286 5.355838 15.898621 3.354436 3.355723 2.135485 2.136389 1.081234 9.752843 10.217268 7.750409 5.734471 16.537962 2.479372 2.479458 0.000000 C16H8Cl2F6N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 453.0792191999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;8;12;13;9;10;11;30;31;32;33;34;35;36;37/rA:37nCl0Cl0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9427,2.7356,-.0513;3.3127,-2.5669,-.8422;4.9272,-1.136,1.34;4.7021,.9757,1.6518;6.7259,1.48,-.1412;6.9674,-.6689,-.4575;-5.6924,1.804,-1.5605;-5.3555,-1.3807,1.8369;4.3684,.155,-.4011;-1.6954,-2.2908,-.8034;-3.3981,1.3222,.2563;-1.1788,-.142,-.2295;-3.3833,-.8757,-.3448;.2111,-.1498,-.2895;3.0039,.0535,-.3286;.8352,1.0879,-.1305;.9888,-1.2854,-.5024;2.2109,1.1831,-.1576;2.3687,-1.1656,-.518;5.0899,.0604,.7447;-5.4751,.2025,.124;-2.0198,-1.1693,-.4778;-3.9889,.2866,.0245;6.5717,.267,.4307;-6.2817,1.0106,-.6651;-6.1136,-.6187,1.0422;-7.6567,1.0016,-.574;-7.4855,-.6563,1.1758;-8.2489,.1599,.3552;.2413,1.9825,.0076;.5451,-2.2555,-.6516;-1.6123,.7477,.0034;-3.9794,-1.6623,-.5759;7.1876,.2028,1.3299;-8.2498,1.6381,-1.2157;-7.9458,-1.3056,1.9075;-9.3265,.142,.4426; 0.4027690 0.0475781 0.0449038 -101.56944 -101.56795 -24.72492 -24.72436 -24.71692 -24.71675 -24.71571 -24.71389 -19.20371 -19.13947 -19.12024 -14.38156 -14.37116 -10.42462 -10.36456 -10.33571 -10.32525 -10.28760 -10.28669 -10.26763 -10.25911 -10.25811 -10.25125 -10.21611 -10.20134 -10.19991 -10.19642 -10.19343 -10.19293 -9.48486 -9.48336 -7.24957 -7.24805 -7.23963 -7.23904 -7.23816 -7.23753 -1.32120 -1.29106 -1.26162 -1.26047 -1.24692 -1.23159 -1.13231 -1.10720 -1.08436 -0.98084 -0.96003 -0.92662 -0.89992 -0.89754 -0.84382 -0.81743 -0.80188 -0.77738 -0.76611 -0.75573 -0.71679 -0.69349 -0.66833 -0.65591 -0.64766 -0.64673 -0.62874 -0.61584 -0.61369 -0.59992 -0.59367 -0.58064 -0.57301 -0.57277 -0.55836 -0.55043 -0.53851 -0.51653 -0.51601 -0.51347 -0.50474 -0.49304 -0.49055 -0.49029 -0.48871 -0.47493 -0.47089 -0.46814 -0.46374 -0.46290 -0.46094 -0.45732 -0.45461 -0.44530 -0.44367 -0.43636 -0.43074 -0.42953 -0.41445 -0.41214 -0.40833 -0.39954 -0.38840 -0.38209 -0.37986 -0.37213 -0.36800 -0.36057 -0.33582 -0.32853 -0.32120 -0.31523 -0.31132 -0.30349 -0.28095 -0.26979 -0.26395 -0.24915 -0.06608 -0.04169 -0.03924 -0.02530 -0.01522 -0.00989 -0.00294 0.00971 0.01544 0.01581 0.02237 0.02422 0.02857 0.03328 0.03813 0.03983 0.04081 0.04543 0.04648 0.04739 0.05473 0.05597 0.06457 0.06893 0.07262 0.07469 0.07808 0.08143 0.08634 0.08985 0.09332 0.09467 0.09501 0.10119 0.10269 0.10470 0.10726 0.11078 0.11316 0.11547 0.12104 0.12415 0.12659 0.12699 0.12945 0.13410 0.13826 0.14144 0.14294 0.14662 0.14885 0.15145 0.15650 0.16182 0.16425 0.16549 0.16778 0.16885 0.17309 0.17601 0.17742 0.17989 0.18154 0.18486 0.18599 0.19045 0.19403 0.19969 0.20109 0.20287 0.20547 0.20683 0.21126 0.21316 0.21449 0.21587 0.21949 0.22316 0.22444 0.22641 0.23068 0.23075 0.23447 0.23485 0.23937 0.24020 0.24618 0.24928 0.25073 0.25295 0.25789 0.26016 0.26563 0.26633 0.26981 0.27188 0.27434 0.27965 0.28155 0.28478 0.28751 0.28976 0.29342 0.29659 0.29814 0.29919 0.30335 0.30801 0.30930 0.31428 0.31696 0.31925 0.32290 0.32638 0.32952 0.33794 0.34057 0.34114 0.34614 0.34888 0.35279 0.35526 0.35611 0.35814 0.36450 0.36613 0.36983 0.37449 0.37489 0.37911 0.38123 0.38547 0.38902 0.39207 0.39818 0.40477 0.40810 0.41310 0.42005 0.42138 0.42447 0.43157 0.43343 0.43674 0.44086 0.44641 0.45004 0.45469 0.46238 0.47003 0.47471 0.47873 0.48150 0.48692 0.49217 0.49402 0.50260 0.50592 0.51231 0.51786 0.52052 0.52891 0.53396 0.53637 0.54406 0.55674 0.56021 0.56626 0.57078 0.57682 0.57975 0.58308 0.59974 0.60559 0.60786 0.61086 0.61332 0.61767 0.62738 0.63050 0.63408 0.63736 0.64612 0.65135 0.65515 0.66131 0.66449 0.66936 0.67497 0.68616 0.69525 0.69752 0.70069 0.70527 0.71093 0.71740 0.71945 0.72345 0.73171 0.73833 0.74129 0.74609 0.75246 0.75893 0.76341 0.78243 0.79436 0.81308 0.81784 0.82376 0.83047 0.83310 0.83751 0.84054 0.84642 0.85327 0.85860 0.86640 0.87496 0.87874 0.88467 0.88912 0.89776 0.91333 0.91689 0.92101 0.92676 0.92746 0.93039 0.94060 0.94853 0.95528 0.95730 0.97011 0.97605 0.98534 0.99089 0.99714 1.00808 1.01422 1.02330 1.02494 1.03151 1.03749 1.04652 1.05959 1.06130 1.06878 1.07833 1.07883 1.08874 1.09219 1.10338 1.11000 1.12690 1.14014 1.14669 1.16360 1.16786 1.18580 1.19040 1.19487 1.20616 1.22002 1.22508 1.23481 1.24814 1.25459 1.25932 1.26909 1.27734 1.28471 1.29194 1.29345 1.30627 1.32505 1.33193 1.33285 1.33735 1.35489 1.35754 1.37018 1.38259 1.38711 1.40141 1.40922 1.41429 1.42375 1.42876 1.43274 1.43649 1.44452 1.44555 1.46334 1.47136 1.47590 1.48466 1.49426 1.50106 1.50330 1.50772 1.51962 1.52565 1.53167 1.53690 1.54350 1.55184 1.55345 1.55978 1.57467 1.58271 1.58584 1.59331 1.59990 1.60441 1.61267 1.61836 1.62406 1.63001 1.65179 1.65832 1.66455 1.67736 1.68153 1.69633 1.70827 1.72244 1.72796 1.74749 1.75051 1.76460 1.76985 1.78540 1.79209 1.81134 1.82170 1.83478 1.84351 1.85524 1.85762 1.86015 1.86782 1.88157 1.88615 1.89858 1.90332 1.90922 1.92856 1.94361 1.94688 1.96302 1.96478 1.97042 1.97373 1.97759 1.98781 1.99356 2.00046 2.00311 2.01023 2.03467 2.04383 2.05073 2.05383 2.05867 2.07427 2.08233 2.11907 2.15792 2.16009 2.17316 2.19481 2.21387 2.22057 2.22682 2.24863 2.25257 2.26687 2.27365 2.28307 2.29069 2.29696 2.30775 2.31535 2.33144 2.36104 2.37025 2.38372 2.42470 2.42666 2.42888 2.44452 2.45549 2.48486 2.49742 2.52924 2.55431 2.57011 2.57956 2.58972 2.62774 2.64861 2.66246 2.67958 2.69293 2.69801 2.71143 2.72217 2.72392 2.73649 2.74092 2.75407 2.75876 2.76118 2.77000 2.77138 2.77599 2.78630 2.79962 2.80750 2.82396 2.84678 2.85534 2.86511 2.86956 2.87568 2.89063 2.89653 2.91279 2.93024 2.93583 2.94206 2.95303 2.96021 2.97278 3.00513 3.05550 3.07345 3.07678 3.09366 3.09750 3.12450 3.15196 3.17013 3.18737 3.19430 3.20246 3.20940 3.21608 3.24850 3.27984 3.29782 3.32849 3.34667 3.35289 3.35432 3.36606 3.37506 3.38454 3.41186 3.47753 3.50812 3.52835 3.54584 3.58758 3.62351 3.62684 3.65270 3.68898 3.72234 3.73461 3.74455 3.74899 3.75204 3.76662 3.76947 3.77048 3.77734 3.78102 3.79450 3.80493 3.80840 3.81948 3.85520 3.87014 3.88979 3.90139 3.90366 3.90618 3.92998 3.97457 3.97912 3.98984 3.99098 3.99922 4.01766 4.03533 4.06946 4.10986 4.11209 4.11538 4.12262 4.12389 4.12932 4.17177 4.23869 4.27665 4.27835 4.67344 4.71320 4.81651 4.82891 4.84257 4.85408 4.88048 4.88878 4.90297 4.95136 4.95976 5.05618 5.07903 5.17294 5.19232 5.27571 5.34850 5.40123 5.75963 5.80128 5.85019 6.30657 6.31223 6.33662 6.34014 6.34545 6.36713 6.36953 6.39782 6.41152 6.46253 6.46352 6.46963 6.51692 6.64079 6.67995 6.73103 6.79489 6.81702 9.81077 9.82571 23.48856 23.51338 23.57965 23.65296 23.86136 23.87162 23.87582 23.87908 23.93519 23.96370 24.02366 24.07374 24.07963 24.08773 24.14900 24.19500 25.88270 25.88562 26.24713 26.28260 26.66202 26.74695 35.59721 35.66603 49.93464 50.00834 50.03729 66.74611 66.76233 66.78828 66.79019 66.79800 66.83117 215.80854 215.82643 1-A. -9.3331 0.3135 1.9967 9.5494 -107.6110 -190.2544 -178.8135 5.8099 11.5976 -2.2471 51.2819 -31.3614 -19.9205 5.8099 11.5976 -2.2471 -519.2504 17.1825 14.1924 31.8577 -34.9445 119.5746 39.6274 2.0460 9.5675 12.5344 -16613.0919 -2253.8034 -789.6628 69.2639 567.4491 6.7970 -34.0054 52.0072 -26.0300 -4391.4040 -3929.0975 -519.7745 -101.3801 8.5059 23.3487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 453.0792191999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;8;12;13;9;10;11;30;31;32;33;34;35;36;37/rA:37nCl0Cl0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8659,-2.7816,.0732;-3.2375,2.5513,-.9871;-4.8589,1.2313,1.3052;-4.6765,-.8851,1.7484;-6.7297,-1.4559,-.0304;-6.9107,.6906,-.4954;5.8352,-2.0131,-1.426;5.5253,1.5921,1.6117;-4.3109,-.1856,-.3734;1.7735,2.3582,-.5862;3.5211,-1.3532,.0852;1.2775,.1317,-.2636;3.4873,.9076,-.2738;-.1242,.1251,-.308;-2.9234,-.0756,-.3142;-.7448,-1.1133,-.099;-.9035,1.2568,-.5678;-2.1262,-1.2071,-.1135;-2.288,1.1388,-.5777;-5.0353,-.0092,.7664;5.6062,-.2114,.0857;2.1086,1.1993,-.3874;4.1165,-.2879,-.0274;-6.5326,-.2014,.462;6.4205,-1.1193,-.5982;6.2697,.7023,.9083;7.7988,-1.1248,-.4923;7.6433,.7291,1.0607;8.4057,-.1938,.3485;-.1472,-2.0013,.0651;-.4453,2.2109,-.7687;1.739,-.7635,-.1011;4.06,1.7358,-.3862;-7.1339,-.0568,1.3607;8.3738,-1.8452,-1.06;8.0929,1.4547,1.7263;9.4841,-.188,.45; 0.000000 5.449987 0.000000 4.646865 3.102585 0.000000 3.111491 4.621948 2.169966 0.000000 4.086209 5.400784 3.536192 2.775954 0.000000 5.360950 4.146799 2.782833 3.536862 2.203770 0.000000 8.862772 10.165646 11.504367 11.038367 12.654492 13.062688 0.000000 9.586907 9.190199 10.394977 10.499072 12.734653 12.645352 4.724529 0.000000 3.004415 3.003268 2.264034 2.263886 2.753526 2.746188 10.362976 10.190741 0.000000 6.955422 5.030738 6.988352 7.587649 9.336055 8.843325 6.025863 4.415140 6.598253 0.000000 6.544800 7.878652 8.853956 8.377672 10.251956 10.645916 2.841557 3.875824 7.931787 4.156881 0.000000 5.076353 5.173330 6.428573 6.366517 8.166458 8.210529 5.169500 4.867531 5.598515 2.303822 2.712947 0.000000 7.354849 6.959378 8.500410 8.599401 10.489611 10.402549 3.920543 2.859589 7.875045 2.266924 2.289362 2.341999 0.000000 4.013908 4.005054 5.122881 5.096337 6.797767 6.812586 6.429326 6.144399 4.198739 2.943775 3.953199 1.402437 3.695403 0.000000 2.734229 2.729829 2.841961 2.825436 4.058794 4.064257 9.039002 8.824423 1.393108 5.297056 6.582028 4.206359 6.485747 2.806414 0.000000 2.704089 4.520154 4.939139 4.350078 5.995110 6.436567 6.772540 7.039853 3.694995 4.316398 4.276574 2.380560 4.693076 1.400893 2.422717 0.000000 4.535461 2.701678 4.376512 4.918065 6.449162 6.034183 7.539174 6.796471 3.705188 2.894874 5.178354 2.472912 4.414453 1.398415 2.432967 2.421211 0.000000 1.749659 4.015430 3.927640 3.174042 4.611024 5.161268 8.109016 8.328028 2.425690 5.304971 5.652616 3.660611 6.000669 2.412552 1.398627 1.384619 2.787776 0.000000 4.015897 1.750532 3.188027 3.900222 5.173105 4.645089 8.754452 8.126841 2.426535 4.240633 6.355668 3.718299 5.787846 2.404656 1.395682 2.771758 1.389497 2.396836 0.000000 3.587903 3.586506 1.363937 1.363964 2.366143 2.366163 11.269039 10.714716 1.362007 7.334514 8.688068 6.397903 8.634651 5.029087 2.373253 4.514051 4.522657 3.266853 3.266853 0.000000 8.853435 9.327045 10.634230 10.437985 12.399065 12.562752 2.363058 2.363814 9.927735 4.663003 2.377297 4.356247 2.423031 5.753717 8.540037 6.417369 6.705127 7.798738 8.036212 10.665181 0.000000 6.387962 5.546935 7.170243 7.412396 9.235453 9.034257 5.028495 3.977942 6.567220 1.222708 2.955269 1.358584 1.413739 2.479038 5.191524 3.684206 3.018091 4.878423 4.401124 7.336730 3.800880 0.000000 7.415042 7.941178 9.200057 8.990317 10.908885 11.080333 2.808336 2.864545 8.435070 3.578189 1.225624 2.879456 1.373187 4.269920 7.048895 4.931359 5.279965 6.310519 6.584438 9.190373 1.495975 2.524397 0.000000 4.500311 4.531517 2.358967 2.359547 1.361995 1.362101 12.641555 12.244581 2.373594 8.754530 10.126411 7.850806 10.107825 6.462722 3.693824 5.885960 5.905305 4.556193 4.570943 1.539893 12.144578 8.795071 10.660604 0.000000 9.457904 10.339291 11.677900 11.344787 13.166764 13.453845 1.351544 3.610644 10.774265 5.804095 2.988035 5.303472 3.580105 6.668233 9.406287 7.182657 7.699847 8.560835 8.996480 11.590093 1.398282 4.900252 2.515091 13.028737 0.000000 9.812962 9.868988 11.148210 11.092488 13.210699 13.254854 3.607082 1.356700 10.694821 5.019041 3.529507 5.159473 3.030043 6.534033 9.306552 7.315302 7.344429 8.670610 8.696637 11.328247 1.396989 4.386325 2.547974 12.841828 2.368645 0.000000 10.807489 11.642968 13.000023 12.677190 14.539644 14.821086 2.348734 4.120367 12.146656 6.960213 4.322581 6.645159 4.771559 8.023094 10.774903 8.552667 9.022655 9.932544 10.338015 12.943888 2.444614 6.147425 3.804788 14.392764 1.382403 2.763752 0.000000 11.124030 11.220758 12.514686 12.444073 14.579024 14.636957 4.119745 2.352539 12.074601 6.310364 4.720200 6.529434 4.368681 7.910229 10.686109 8.665988 8.716565 10.028440 10.073834 12.703514 2.446385 5.740260 3.828403 14.218967 2.768333 1.382329 2.423401 0.000000 11.568210 12.036782 13.375263 13.175059 15.192716 15.365110 3.614708 3.616955 12.737114 7.167480 5.027286 7.161835 5.078549 8.561086 11.349127 9.207504 9.466049 10.590617 10.816149 13.448842 2.811916 6.491217 4.306752 14.938738 2.386199 2.383128 1.393559 1.392953 0.000000 2.828461 5.602076 5.847021 4.959186 6.605722 7.301010 6.165524 6.890730 4.563445 4.808293 3.725189 2.586110 4.667582 2.159022 3.399916 1.082842 3.404066 2.139823 3.854395 5.324824 6.025483 3.941790 4.596058 6.646013 6.659820 7.014077 8.013671 8.314976 8.746495 0.000000 5.611958 2.821369 4.974047 5.815867 7.313349 6.647359 7.597284 6.457275 4.565406 2.231149 5.400367 2.747051 4.172333 2.160120 3.402341 3.404253 1.077418 3.864910 2.140455 5.324867 6.573994 2.773283 5.253820 6.662518 7.632679 7.083652 8.897656 8.424203 9.239638 4.304327 0.000000 5.030754 6.044643 7.034841 6.677838 8.497237 8.779859 4.482885 4.776881 6.083487 3.159374 1.886378 1.020122 2.424613 2.074513 4.717653 2.508281 3.358840 3.890520 4.479056 6.871142 3.910899 2.017673 2.425718 8.309701 4.721268 4.867706 6.083204 6.199888 6.706162 2.262246 3.750131 0.000000 8.281755 7.367466 9.091917 9.367614 11.257535 11.020891 4.276324 2.481815 8.588619 2.378102 3.170962 3.214105 1.013272 4.484214 7.214887 5.593437 4.989912 6.855945 6.378874 9.332688 2.530807 2.023816 2.056043 10.801621 3.710597 2.761603 4.708851 3.993385 4.811305 5.645470 4.546364 3.422737 0.000000 5.224685 5.243681 2.614910 2.622048 2.013899 2.013375 13.408587 12.768547 3.315560 9.432127 10.809042 8.568887 10.789357 7.207866 4.531414 6.638307 6.652944 5.345409 5.354388 2.181591 12.804624 9.489842 11.337988 1.090942 13.736330 13.432625 15.085067 14.801086 15.573150 7.366988 7.376622 9.020169 11.470330 0.000000 11.335453 12.415968 13.789975 13.383506 15.143564 15.503664 2.570313 5.202568 12.811192 7.839428 5.010209 7.409383 5.663372 8.755734 11.459239 9.198243 9.794532 10.561817 11.081967 13.656900 3.411979 6.998116 4.649340 15.073739 2.134367 3.845913 1.082480 3.414319 2.170644 8.596409 9.711461 6.790461 5.646801 15.797001 0.000000 11.864847 11.702212 12.960554 12.981946 15.207446 15.186357 5.201883 2.573817 12.686715 6.789553 5.610618 7.222102 5.050873 8.568896 11.307679 9.382468 9.286383 10.719065 10.638125 13.244399 3.413329 6.351682 4.682282 14.773090 3.850405 2.135262 3.415045 1.082440 2.171156 9.088631 8.927273 6.973651 4.561320 15.305941 4.327975 0.000000 12.625053 13.092251 14.438403 14.237036 16.270390 16.445462 4.490486 4.493381 13.819525 8.185929 6.086735 8.243706 6.138880 9.643190 12.431501 10.285307 10.536858 11.668494 11.891070 14.523963 3.895034 7.551358 5.389735 16.016651 3.369215 3.366778 2.146073 2.145337 1.083118 9.808103 10.287445 7.785995 5.815564 16.643404 2.501784 2.502582 0.000000 C16H8Cl2F6N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 453.0792191999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;8;12;13;9;10;11;30;31;32;33;34;35;36;37/rA:37nCl0Cl0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9499,2.794,.0149;3.3349,-2.5549,-.9562;4.9597,-1.1912,1.308;4.7719,.9318,1.716;6.8175,1.4788,-.0791;7.0037,-.6747,-.5083;-5.7536,1.9731,-1.442;-5.4223,-1.5792,1.6552;4.4016,.1954,-.3925;-1.6754,-2.3707,-.5419;-3.4325,1.3461,.0724;-1.1854,-.1375,-.2587;-3.3927,-.9203,-.2484;.2162,-.1272,-.3078;3.0147,.082,-.3268;.8335,1.1165,-.1219;.9982,-1.2607,-.5511;2.2145,1.2143,-.1426;2.3823,-1.1386,-.5675;5.1304,.0405,.7477;-5.5139,.1979,.0992;-2.0135,-1.2096,-.3616;-4.0248,.2772,-.0201;6.626,.2322,.4351;-6.3333,1.0916,-.5973;-6.1718,-.7037,.9393;-7.7113,1.0946,-.4868;-7.5448,-.7322,1.0968;-8.3125,.1761,.3716;.2337,2.0053,.0291;.5423,-2.2196,-.7343;-1.6491,.7589,-.1098;-3.9631,-1.7521,-.3449;7.2307,.1048,1.3341;-8.2904,1.8035,-1.0647;-7.9899,-1.4479,1.776;-9.3905,.1686,.4767; 0.3940676 0.0469263 0.0440367 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= 680 680 680 680 680 MxSgAt= 37 MxSgA2= 37. 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= 702 RedAO= T EigKep= 1.04D-06 NBF= 702 NBsUse= 700 1.00D-06 EigRej= 4.27D-07 NBFU= 700 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= 682 682 682 682 682 MxSgAt= 37 MxSgA2= 37. 1 -3.67191128e+00 1.23337989e-01 7.85571290e-01 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 17 17 9 9 9 9 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.005096467 -0.014336533 0.001161609 -0.007078673 0.013070651 -0.003954623 0.000023595 0.012822901 0.006397592 0.001761590 -0.008763279 0.011547124 -0.002234888 -0.010215879 -0.003857507 -0.003478121 0.007453328 -0.007342854 -0.006365161 -0.009824557 -0.010079980 -0.007701535 0.009477776 0.008233205 -0.011060822 -0.002454370 -0.008633226 -0.004391126 0.016938752 -0.005506157 -0.008163526 -0.013809929 0.003472482 0.000802891 -0.004252001 0.001798161 0.004916211 0.003797593 -0.001284634 -0.003874049 -0.000322867 -0.000324820 0.008817628 0.000991953 0.001978471 0.002754115 -0.003998007 0.001407911 0.001947485 0.004761519 0.000090757 0.004054912 0.003614140 -0.001602299 0.004286187 -0.003358598 -0.000290530 -0.001249271 -0.001019132 -0.004672964 -0.002530660 -0.000629217 0.000086087 0.000455872 -0.006302160 0.001495029 0.008792456 0.005128405 -0.000733476 -0.002853277 0.000984301 0.007310032 0.005461838 0.004791413 0.005077571 0.006280263 -0.004512685 -0.004692643 0.002835796 -0.002975024 -0.002698339 0.002438230 0.003298166 0.003329076 0.005386977 0.000159087 0.000520444 0.000307906 -0.000509330 -0.000082986 0.001212494 -0.000461544 -0.000037697 0.002486841 -0.000854400 0.000222541 -0.000559759 0.000933764 0.000559306 0.001365872 0.000257582 0.000872528 -0.000436387 -0.001029313 -0.001179401 -0.000790891 0.001042918 0.001163362 0.001475455 0.000104581 0.000250850 0.016938752 0.005348399 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2469.73670850532 -2469.73671266055 -0.000004155237 -2469.73671266229 -0.000000001732 -2469.73671269218 -0.000000029896 -2469.73671269323 -0.000000001053 -2469.73671269355 -0.000000000313 -2469.73671269399 -0.000000000439 -2469.73671269401 -0.000000000019 -2469.73671269380 0.000000000203 -2469.73671269 9 2.462285147128e+03 -1.195577031779e+04 3.962221634703e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323538758 LenY= 11323003666 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) PT57824.600S 2024-08-23T20:48:28.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl Cl F F F F F F O O O N N C C C C C C C C C C C C C C C C H H H H H H H H 0.366605 0.404402 -0.086797 -0.081854 -0.138395 -0.140676 -0.163602 -0.160669 0.025383 -0.428708 -0.350058 -0.288597 -0.195792 -0.433829 -1.421144 -0.549480 0.106214 0.864066 0.403137 -0.362731 1.898897 0.553768 -0.437877 0.338094 -0.772217 -1.105210 0.288421 0.288410 -0.360079 0.181847 0.203137 0.374239 0.392351 0.253938 0.175526 0.175704 0.183576 -0.00000 -101.57112 -101.56960 -24.72392 -24.72350 -24.71699 -24.71693 -24.71518 -24.71158 -19.20764 -19.13923 -19.12238 -14.38254 -14.37378 -10.42807 -10.36788 -10.33952 -10.32874 -10.29215 -10.29109 -10.27415 -10.26514 -10.26425 -10.25579 -10.22367 -10.20665 -10.20446 -10.20041 -10.19790 -10.19731 -9.48578 -9.48427 -7.25065 -7.24913 -7.24053 -7.24000 -7.23905 -7.23849 -1.31098 -1.28470 -1.25452 -1.25189 -1.24067 -1.22789 -1.12684 -1.10101 -1.07861 -0.97738 -0.95526 -0.92201 -0.89692 -0.89314 -0.84203 -0.81509 -0.80153 -0.77814 -0.76612 -0.75757 -0.71449 -0.69173 -0.66641 -0.65431 -0.64681 -0.64453 -0.62550 -0.61060 -0.60862 -0.59825 -0.59054 -0.57810 -0.56969 -0.56930 -0.55695 -0.54691 -0.53562 -0.51465 -0.51356 -0.51056 -0.50104 -0.49110 -0.48800 -0.48671 -0.48521 -0.47442 -0.46860 -0.46712 -0.46335 -0.46106 -0.45913 -0.45558 -0.45357 -0.44391 -0.44343 -0.43487 -0.43080 -0.42880 -0.41407 -0.41211 -0.40805 -0.40230 -0.39067 -0.37982 -0.37949 -0.37336 -0.36658 -0.36316 -0.33643 -0.32963 -0.32010 -0.31486 -0.31185 -0.30400 -0.28398 -0.27221 -0.26702 -0.25127 -0.07498 -0.04455 -0.04318 -0.02906 -0.02242 -0.01028 -0.00316 0.00856 0.01209 0.01486 0.02095 0.02264 0.02819 0.03164 0.03386 0.03740 0.03960 0.04357 0.04485 0.04567 0.05491 0.05534 0.06349 0.06747 0.07175 0.07229 0.07620 0.07916 0.08465 0.08752 0.08986 0.09346 0.09452 0.09809 0.10001 0.10197 0.10453 0.10928 0.11089 0.11388 0.11788 0.12179 0.12421 0.12563 0.12679 0.13124 0.13404 0.13831 0.14145 0.14434 0.14832 0.15099 0.15220 0.15791 0.16031 0.16174 0.16248 0.16792 0.17078 0.17259 0.17496 0.17680 0.17833 0.18087 0.18393 0.18575 0.18764 0.19407 0.19815 0.20162 0.20218 0.20450 0.20627 0.20760 0.20965 0.21204 0.21579 0.21836 0.21957 0.22351 0.22717 0.22807 0.22923 0.23427 0.23771 0.23950 0.24255 0.24646 0.24853 0.24946 0.25475 0.25677 0.26211 0.26573 0.26858 0.26894 0.27178 0.27383 0.27613 0.27936 0.28352 0.28768 0.28957 0.29220 0.29357 0.29754 0.29903 0.30482 0.30663 0.31045 0.31314 0.31562 0.31793 0.32230 0.32718 0.32760 0.33300 0.33769 0.33898 0.34354 0.34679 0.35060 0.35150 0.35334 0.35577 0.35815 0.36210 0.36491 0.36680 0.37497 0.37584 0.37858 0.38102 0.38517 0.38812 0.39580 0.40017 0.40461 0.40850 0.41835 0.42071 0.42230 0.42295 0.43376 0.43548 0.44267 0.44835 0.45355 0.45966 0.46387 0.46612 0.47378 0.47500 0.47926 0.48423 0.48902 0.49524 0.49830 0.50279 0.50924 0.51622 0.52237 0.52368 0.53334 0.53499 0.54746 0.55100 0.56096 0.56332 0.56965 0.57767 0.58179 0.58581 0.59478 0.60265 0.60581 0.60848 0.61021 0.61562 0.62777 0.62800 0.63204 0.63525 0.64216 0.64756 0.65094 0.65471 0.66452 0.66809 0.67488 0.68090 0.69402 0.69563 0.69799 0.70561 0.70897 0.71181 0.71807 0.72059 0.72988 0.73394 0.74042 0.74129 0.74287 0.75342 0.75914 0.77926 0.79323 0.81164 0.81726 0.82229 0.83066 0.83300 0.84006 0.84150 0.85241 0.85559 0.85739 0.86551 0.87442 0.87496 0.88112 0.88762 0.89663 0.90836 0.91317 0.91509 0.92085 0.92406 0.92895 0.93652 0.94297 0.95151 0.95367 0.96475 0.97397 0.98740 0.98782 0.99851 1.00494 1.00701 1.01830 1.02092 1.02723 1.03218 1.04234 1.04874 1.05870 1.06647 1.07053 1.07752 1.08597 1.09117 1.09591 1.10985 1.12596 1.14270 1.14923 1.16113 1.16997 1.17874 1.18638 1.19452 1.19544 1.21381 1.21898 1.22857 1.23796 1.23884 1.25282 1.26272 1.26833 1.28213 1.28702 1.28968 1.30838 1.31432 1.32329 1.32913 1.33657 1.34802 1.35376 1.36764 1.37742 1.38420 1.40028 1.40705 1.41233 1.42487 1.42738 1.42992 1.43234 1.44541 1.44718 1.46482 1.46834 1.47144 1.48405 1.49108 1.49709 1.49854 1.50384 1.51349 1.52386 1.52894 1.53197 1.54147 1.54409 1.54896 1.55368 1.56377 1.57318 1.57870 1.58748 1.59273 1.59336 1.60713 1.61157 1.62012 1.62284 1.64104 1.64339 1.65675 1.66694 1.67872 1.68689 1.69467 1.71335 1.73223 1.73636 1.74413 1.75213 1.75722 1.77540 1.78513 1.80853 1.81157 1.82658 1.83361 1.84448 1.85160 1.85399 1.86894 1.87488 1.87891 1.89355 1.89868 1.90446 1.92368 1.93735 1.94317 1.95131 1.95746 1.96016 1.96732 1.97075 1.97924 1.98504 1.98623 1.99169 2.00526 2.03024 2.03766 2.04300 2.04750 2.05330 2.06575 2.08226 2.11463 2.14428 2.15580 2.15988 2.17046 2.20739 2.21053 2.21677 2.24020 2.24489 2.25575 2.26550 2.27970 2.28765 2.29464 2.30114 2.31327 2.31843 2.34396 2.36479 2.37028 2.41352 2.42803 2.42874 2.44202 2.44654 2.47464 2.48883 2.51652 2.53276 2.55762 2.56657 2.58725 2.61994 2.63537 2.65838 2.67503 2.68563 2.68941 2.69573 2.71489 2.72002 2.72724 2.73477 2.74641 2.75448 2.75713 2.76178 2.76472 2.76651 2.77948 2.78917 2.80158 2.81045 2.83010 2.84033 2.86124 2.86335 2.86648 2.87933 2.89043 2.90956 2.91063 2.92426 2.92991 2.94123 2.94852 2.95962 2.98379 3.04411 3.06200 3.07004 3.07400 3.07992 3.09992 3.12703 3.15280 3.16372 3.16792 3.18119 3.18269 3.19551 3.22928 3.25594 3.26873 3.31260 3.31471 3.33407 3.33974 3.34797 3.36049 3.37530 3.39278 3.45076 3.49488 3.51468 3.53098 3.57041 3.60051 3.61702 3.62533 3.66514 3.70866 3.72331 3.74555 3.74920 3.75282 3.76186 3.76586 3.77477 3.77672 3.77960 3.78194 3.80190 3.80717 3.81491 3.84816 3.85650 3.86815 3.88988 3.89613 3.90472 3.91444 3.95714 3.96303 3.97063 3.97208 3.98217 4.01109 4.02549 4.05095 4.08453 4.09418 4.09538 4.10378 4.11217 4.11937 4.15013 4.21278 4.25438 4.28099 4.65678 4.68631 4.79355 4.80957 4.82609 4.83661 4.86373 4.87948 4.88734 4.92563 4.94418 5.05131 5.06952 5.16458 5.18133 5.26981 5.33075 5.38044 5.74876 5.76938 5.84253 6.30375 6.30931 6.33704 6.33763 6.33976 6.36300 6.36748 6.39450 6.40894 6.45806 6.46651 6.47322 6.51012 6.61713 6.65464 6.70773 6.77093 6.78645 9.80129 9.81080 23.47648 23.50554 23.55335 23.63624 23.83006 23.84403 23.84777 23.85628 23.91363 23.94519 23.99114 24.03113 24.05336 24.06785 24.12258 24.16640 25.87484 25.88168 26.24909 26.25869 26.62809 26.76561 35.58455 35.64821 49.91815 49.99993 50.02444 66.74445 66.75812 66.78483 66.78729 66.79374 66.82723 215.79866 215.80977 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl Cl F F F F F F O O O N N C C C C C C C C C C C C C C C C H H H H H H H H 0.374978 0.379548 -0.088400 -0.087387 -0.143172 -0.142991 -0.171830 -0.168319 0.045173 -0.425962 -0.368241 -0.302176 -0.228806 -0.445149 -2.895831 -0.396654 0.451002 1.177139 1.095404 -0.390862 2.268667 0.553395 -0.364753 0.353797 -1.042424 -1.237733 0.314770 0.314972 -0.392310 0.184473 0.207312 0.380978 0.387569 0.257911 0.178984 0.179064 0.187861 -0.00000 -3.98078747e+00 1.11554318e-01 7.81223135e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.1182 0.2835 1.9857 10.3151 -104.7568 -191.8108 -178.7945 4.7874 9.4557 -0.9427 53.6972 -33.3568 -20.3404 4.7874 9.4557 -0.9427 -585.6365 18.4519 13.4959 30.2605 -41.3108 132.3455 39.3157 -0.1289 7.7142 7.4380 -16541.0763 -2371.7845 -745.4588 -12.6233 497.0248 5.9607 -23.1705 54.7945 -25.6909 -4467.0648 -4015.3559 -525.9929 -107.0498 4.7461 23.0882 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2469.7367127 3.578E-9 5.267E-6 39.8966199,-24.7946349,-15.101985,3.2374056,-7.2672522,0.8760456 C01 [X(C16H8Cl2F6N2O3)] 3.9830043 -0.1109514 0.7699281 0.000000903 0.000002234 -0.000004469 -0.000000253 -0.000002494 0.000005687 0.000003453 0.000001640 0.000003116 0.000003384 -0.000012649 0.000006997 0.000000153 -0.000003884 -0.000002808 -0.000000162 -0.000001200 0.000001426 0.000005512 0.000008802 0.000005586 0.000002057 -0.000002949 -0.000000259 0.000001615 -0.000004631 0.000010149 0.000001955 0.000006692 0.000005985 -0.000001282 -0.000003027 -0.000001556 -0.000010584 -0.000007365 -0.000000230 -0.000008585 0.000011127 -0.000010490 -0.000006408 0.000003659 -0.000001316 -0.000000595 0.000006953 0.000000754 0.000002450 0.000006923 -0.000001466 0.000002100 -0.000004279 0.000004756 -0.000000040 -0.000009325 -0.000002331 -0.000006721 0.000003192 -0.000001089 -0.000000899 0.000004776 -0.000019362 0.000018093 0.000001448 0.000000796 0.000008670 -0.000000904 0.000003270 0.000001425 -0.000001910 0.000002569 -0.000003442 0.000001318 0.000000391 -0.000012799 -0.000009883 -0.000010044 -0.000008333 0.000003300 0.000003913 0.000003899 0.000008468 0.000001970 0.000002760 -0.000002526 -0.000000930 -0.000003828 -0.000001346 -0.000001970 0.000000645 -0.000001335 -0.000003212 -0.000001356 0.000000638 0.000001140 0.000005064 -0.000000895 0.000000123 -0.000000462 -0.000000139 0.000005099 0.000001498 -0.000003706 -0.000000479 0.000000666 0.000002663 -0.000003479 -0.000000418 -0.000000594 0.000002339 -0.000000133 0.000001209 -0.000000576 453.0792191999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;8;12;13;9;10;11;30;31;32;33;34;35;36;37/rA:37nCl0Cl0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8659,-2.7816,.0732;-3.2375,2.5513,-.9871;-4.8589,1.2313,1.3052;-4.6765,-.8851,1.7484;-6.7297,-1.4559,-.0304;-6.9107,.6906,-.4954;5.8352,-2.0131,-1.426;5.5253,1.5921,1.6117;-4.3109,-.1856,-.3734;1.7735,2.3582,-.5862;3.5211,-1.3532,.0852;1.2775,.1317,-.2636;3.4873,.9076,-.2738;-.1242,.1251,-.308;-2.9234,-.0756,-.3142;-.7448,-1.1133,-.099;-.9035,1.2567,-.5678;-2.1262,-1.2071,-.1135;-2.288,1.1388,-.5777;-5.0353,-.0092,.7664;5.6062,-.2114,.0857;2.1086,1.1993,-.3874;4.1165,-.2879,-.0274;-6.5326,-.2014,.462;6.4205,-1.1193,-.5982;6.2697,.7023,.9083;7.7988,-1.1248,-.4923;7.6433,.7291,1.0607;8.4057,-.1938,.3485;-.1472,-2.0013,.0651;-.4453,2.2109,-.7687;1.739,-.7635,-.1011;4.06,1.7358,-.3862;-7.1339,-.0568,1.3607;8.3738,-1.8452,-1.06;8.0929,1.4547,1.7263;9.4841,-.188,.45; Gaussian 16 GINC-GARGANTILLA ALCAMI Optimization Hexaflumuron CONF1 octanol EM64L-G16RevC.01 105 C1[X(C16H8Cl2F6N2O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 453.0792191999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;8;12;13;9;10;11;30;31;32;33;34;35;36;37/rA:37nCl0Cl0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8659,-2.7816,.0732;-3.2375,2.5513,-.9871;-4.8589,1.2313,1.3052;-4.6765,-.8851,1.7484;-6.7297,-1.4559,-.0304;-6.9107,.6906,-.4954;5.8352,-2.0131,-1.426;5.5253,1.5921,1.6117;-4.3109,-.1856,-.3734;1.7735,2.3582,-.5862;3.5211,-1.3532,.0852;1.2775,.1317,-.2636;3.4873,.9076,-.2738;-.1242,.1251,-.308;-2.9234,-.0756,-.3142;-.7448,-1.1133,-.099;-.9035,1.2568,-.5678;-2.1262,-1.2071,-.1135;-2.288,1.1388,-.5777;-5.0353,-.0092,.7664;5.6062,-.2114,.0857;2.1086,1.1993,-.3874;4.1165,-.2879,-.0274;-6.5326,-.2014,.462;6.4205,-1.1193,-.5982;6.2697,.7023,.9083;7.7988,-1.1248,-.4923;7.6433,.7291,1.0607;8.4057,-.1938,.3485;-.1472,-2.0013,.0651;-.4453,2.2109,-.7687;1.739,-.7635,-.1011;4.06,1.7358,-.3862;-7.1339,-.0568,1.3607;8.3738,-1.8452,-1.06;8.0929,1.4547,1.7263;9.4841,-.188,.45; Optimization Hexaflumuron CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 19 19 19 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 5 6 7 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 21 21 24 25 26 27 27 28 28 29 18 19 20 20 24 24 25 26 15 20 22 23 14 22 32 22 23 33 16 17 18 19 18 30 19 31 24 23 25 26 34 27 28 29 35 29 36 37 1.7497 1.7505 1.3639 1.364 1.362 1.3621 1.3515 1.3567 1.3931 1.362 1.2227 1.2256 1.4024 1.3586 1.0201 1.4137 1.3732 1.0133 1.4009 1.3984 1.3986 1.3957 1.3846 1.0828 1.3895 1.0774 1.5399 1.496 1.3983 1.397 1.0909 1.3824 1.3823 1.3936 1.0825 1.393 1.0824 1.0831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 15 14 14 22 22 22 23 12 12 16 9 9 18 14 14 18 14 14 19 1 1 15 2 2 15 3 3 3 4 4 9 23 23 25 10 10 12 11 11 13 5 5 5 6 6 20 7 7 21 8 8 21 25 25 29 26 26 29 27 27 28 9 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 20 22 32 32 23 33 33 16 17 17 18 19 19 18 30 30 19 31 31 15 16 16 15 17 17 4 9 24 9 24 24 25 26 26 12 13 13 13 21 21 6 20 34 20 34 34 21 27 27 21 28 28 29 35 35 29 36 36 28 37 37 118.9438 127.752 116.9352 115.3008 129.8567 111.9397 118.1983 116.2474 123.9918 119.7498 120.658 120.9413 118.1311 120.0176 120.2048 119.7752 119.2032 120.9497 119.8443 120.1545 118.7921 121.0245 119.9525 118.2692 121.7454 105.3995 112.3106 108.5036 112.2977 108.5415 109.6072 120.6466 123.4295 115.8548 126.2997 118.418 115.2821 123.4093 121.4166 115.172 107.995 109.0966 109.8815 109.0923 109.8306 110.8876 118.4771 118.4271 123.0769 118.2713 118.3825 123.3347 118.5414 119.4774 121.9811 118.3408 119.5708 122.0876 120.8451 119.5864 119.5684 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 20 20 15 15 15 22 22 32 32 14 14 32 32 23 23 33 33 22 22 33 33 12 12 17 17 12 12 16 16 9 9 19 19 9 9 18 18 14 14 30 30 14 14 31 31 3 3 3 4 4 4 9 9 9 25 25 26 26 23 23 26 26 23 23 25 25 7 7 21 21 8 8 21 21 25 25 35 35 26 26 36 36 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 15 15 20 20 20 14 14 14 14 22 22 22 22 22 22 22 22 23 23 23 23 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 24 24 24 24 24 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 18 19 3 4 24 16 17 16 17 10 13 10 13 10 12 10 12 11 21 11 21 18 30 18 30 19 31 19 31 1 16 1 16 2 17 2 17 1 15 1 15 2 15 2 15 5 6 34 5 6 34 5 6 34 11 13 11 13 7 27 7 27 8 28 8 28 29 35 29 35 29 36 29 36 28 37 28 37 27 37 27 37 93.13 -92.9461 60.2951 -58.293 -179.0187 -177.5443 3.6711 1.1242 -177.6604 -1.4166 178.7646 179.8964 0.0776 178.5317 -1.6343 -0.6074 179.2265 3.1204 -177.4122 -177.7856 1.6818 179.3861 -1.1831 -1.7745 177.6563 -179.4985 1.1077 1.7571 -177.6367 -0.2517 177.7714 -174.3427 3.6803 0.0904 -177.785 174.1639 -3.7114 177.0517 -0.9977 -2.3816 179.569 -176.8819 1.028 2.5187 -179.5714 -177.7432 64.4954 -56.5908 -63.6889 178.5497 57.4634 59.2882 -58.4732 -179.5595 46.8319 -132.6471 -130.0183 50.5027 3.9898 -177.6197 -178.9311 -0.5406 -1.9717 176.7718 -178.9606 -0.2171 179.2492 -0.7054 0.8579 -179.0967 179.3585 -0.3417 0.6163 -179.0838 -0.4237 179.5378 179.5297 -0.5088 -0.2815 179.7569 179.4107 -0.5509 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00229 0.00348 0.00415 0.00546 0.00651 0.00759 0.01093 0.01242 0.01393 0.01661 0.01707 0.01738 0.01741 0.01974 0.02093 0.02156 0.02230 0.02303 0.02339 0.02442 0.02538 0.02768 0.02869 0.02994 0.03392 0.03501 0.03617 0.05021 0.05249 0.05679 0.05947 0.08466 0.09357 0.10268 0.10452 0.10944 0.11473 0.11976 0.12253 0.12942 0.13841 0.15179 0.15614 0.15879 0.17351 0.17755 0.18166 0.18293 0.18508 0.18660 0.19132 0.19687 0.20150 0.20230 0.20449 0.20796 0.21315 0.21446 0.22231 0.23326 0.23525 0.24114 0.24627 0.25042 0.25813 0.25873 0.28915 0.29434 0.29868 0.31949 0.32439 0.32902 0.33844 0.34332 0.34507 0.34859 0.35795 0.36048 0.36174 0.36296 0.36552 0.36601 0.37342 0.37623 0.39304 0.40367 0.41314 0.42192 0.43481 0.43944 0.44382 0.45296 0.46008 0.46431 0.47095 0.47411 0.47517 0.49211 0.49635 0.51980 0.52133 0.56571 0.63988 0.77706 0.79210 Angle between quadratic step and forces= 70.82 degrees. 1 2 0.00054908 0.00000012 0.00000007 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.30638 3.30803 2.57747 2.57752 2.57380 2.57400 2.55405 2.56379 2.63259 2.57382 2.31058 2.31609 2.65022 2.56735 1.92775 2.67158 2.59495 1.91481 2.64730 2.64262 2.64302 2.63746 2.61655 2.04628 2.62577 2.03603 2.90998 2.82698 2.64237 2.63993 2.06158 2.61236 2.61222 2.63345 2.04559 2.63230 2.04552 2.04680 2.07596 2.22969 2.04090 2.01238 2.26643 1.95372 2.06295 2.02890 2.16406 2.09003 2.10588 2.11082 2.06178 2.09470 2.09797 2.09047 2.08049 2.11097 2.09168 2.09709 2.07331 2.11228 2.09357 2.06419 2.12486 1.83957 1.96019 1.89374 1.95996 1.89441 1.91301 2.10568 2.15425 2.02205 2.20435 2.06678 2.01205 2.15390 2.11912 2.01013 1.88487 1.90410 1.91779 1.90402 1.91691 1.93535 2.06782 2.06694 2.14810 2.06422 2.06616 2.15260 2.06894 2.08527 2.12897 2.06544 2.08690 2.13083 2.10915 2.08718 2.08686 1.62543 -1.62222 1.05235 -1.01740 -3.12447 -3.09873 0.06407 0.01962 -3.10076 -0.02472 3.12003 3.13978 0.00135 3.11597 -0.02852 -0.01060 3.12809 0.05446 -3.09643 -3.10294 0.02935 3.13088 -0.02065 -0.03097 3.10069 -3.13284 0.01933 0.03067 -3.10035 -0.00439 3.10270 -3.04285 0.06423 0.00158 -3.10293 3.03973 -0.06478 3.09014 -0.01741 -0.04157 3.13407 -3.08717 0.01794 0.04396 -3.13411 -3.10220 1.12566 -0.98770 -1.11158 3.11628 1.00293 1.03477 -1.02055 -3.13390 0.81737 -2.31513 -2.26925 0.88144 0.06964 -3.10005 -3.12294 -0.00943 -0.03441 3.08525 -3.12345 -0.00379 3.12849 -0.01231 0.01497 -3.12583 3.13040 -0.00596 0.01076 -3.12560 -0.00739 3.13353 3.13338 -0.00888 -0.00491 3.13735 3.13131 -0.00961 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 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 -0.00001 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 -0.00001 -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 -0.00002 -0.00002 0.00001 0.00006 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00005 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00003 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00001 0.00002 -0.00004 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00003 0.00002 -0.00002 -0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00003 -0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00017 0.00011 -0.00045 -0.00044 -0.00041 0.00018 0.00020 -0.00013 -0.00012 -0.00014 -0.00011 0.00017 0.00020 -0.00071 -0.00074 -0.00001 -0.00004 0.00052 0.00051 -0.00022 -0.00023 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00005 0.00002 0.00006 -0.00002 -0.00001 0.00003 0.00004 0.00003 0.00002 -0.00002 -0.00004 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00005 -0.00004 0.00008 0.00008 0.00007 0.00006 0.00006 0.00005 0.00003 0.00004 0.00002 -0.00029 -0.00027 -0.00026 -0.00025 -0.00007 -0.00007 -0.00009 -0.00009 0.00003 0.00003 0.00005 0.00005 0.00007 0.00004 0.00006 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00006 0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00005 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00003 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00001 0.00002 -0.00004 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00003 0.00002 -0.00002 -0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00003 -0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00017 0.00011 -0.00045 -0.00044 -0.00041 0.00018 0.00020 -0.00013 -0.00012 -0.00014 -0.00011 0.00017 0.00020 -0.00071 -0.00074 -0.00001 -0.00004 0.00052 0.00051 -0.00022 -0.00023 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00005 0.00002 0.00006 -0.00002 -0.00001 0.00003 0.00004 0.00003 0.00002 -0.00002 -0.00004 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00005 -0.00004 0.00008 0.00008 0.00007 0.00006 0.00006 0.00005 0.00003 0.00004 0.00002 -0.00029 -0.00027 -0.00026 -0.00025 -0.00007 -0.00007 -0.00009 -0.00009 0.00003 0.00003 0.00005 0.00005 0.00007 0.00004 0.00006 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 3.30636 3.30801 2.57747 2.57758 2.57381 2.57399 2.55400 2.56378 2.63259 2.57377 2.31059 2.31610 2.65022 2.56737 1.92776 2.67157 2.59498 1.91480 2.64730 2.64261 2.64303 2.63745 2.61655 2.04628 2.62578 2.03603 2.90998 2.82700 2.64238 2.63993 2.06158 2.61237 2.61222 2.63343 2.04559 2.63229 2.04552 2.04680 2.07599 2.22971 2.04093 2.01234 2.26641 1.95372 2.06296 2.02887 2.16408 2.09003 2.10585 2.11083 2.06179 2.09471 2.09797 2.09047 2.08049 2.11098 2.09167 2.09709 2.07333 2.11226 2.09357 2.06420 2.12484 1.83956 1.96021 1.89376 1.95995 1.89438 1.91302 2.10566 2.15425 2.02207 2.20435 2.06678 2.01205 2.15387 2.11911 2.01016 1.88487 1.90409 1.91779 1.90403 1.91691 1.93535 2.06785 2.06694 2.14807 2.06424 2.06616 2.15259 2.06895 2.08527 2.12897 2.06544 2.08690 2.13084 2.10915 2.08718 2.08686 1.62559 -1.62210 1.05189 -1.01785 -3.12487 -3.09855 0.06427 0.01949 -3.10088 -0.02486 3.11992 3.13996 0.00156 3.11525 -0.02927 -0.01061 3.12806 0.05499 -3.09591 -3.10316 0.02912 3.13088 -0.02067 -0.03098 3.10066 -3.13284 0.01939 0.03068 -3.10028 -0.00442 3.10269 -3.04283 0.06428 0.00161 -3.10291 3.03971 -0.06481 3.09013 -0.01744 -0.04155 3.13407 -3.08718 0.01795 0.04391 -3.13415 -3.10212 1.12574 -0.98763 -1.11152 3.11634 1.00298 1.03481 -1.02051 -3.13388 0.81709 -2.31540 -2.26951 0.88118 0.06957 -3.10011 -3.12302 -0.00952 -0.03439 3.08528 -3.12340 -0.00374 3.12856 -0.01227 0.01504 -3.12579 3.13040 -0.00596 0.01076 -3.12560 -0.00740 3.13351 3.13341 -0.00887 -0.00494 3.13733 3.13128 -0.00963 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.002070 0.000549 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.080395e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 731 A 702 A 702 1142 731 115 115 3061.5655963290 37 37 37 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 -0.0419486091 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.449987 0.000000 4.646865 3.102585 0.000000 3.111491 4.621948 2.169966 0.000000 4.086209 5.400784 3.536192 2.775954 0.000000 5.360950 4.146799 2.782833 3.536862 2.203770 0.000000 8.862772 10.165646 11.504367 11.038367 12.654492 13.062688 0.000000 9.586907 9.190199 10.394977 10.499072 12.734653 12.645352 4.724529 0.000000 3.004415 3.003268 2.264034 2.263886 2.753526 2.746188 10.362976 10.190741 0.000000 6.955422 5.030738 6.988352 7.587649 9.336055 8.843325 6.025863 4.415140 6.598253 0.000000 6.544800 7.878652 8.853956 8.377672 10.251956 10.645916 2.841557 3.875824 7.931787 4.156881 0.000000 5.076353 5.173330 6.428573 6.366517 8.166458 8.210529 5.169500 4.867531 5.598515 2.303822 2.712947 0.000000 7.354849 6.959378 8.500410 8.599401 10.489611 10.402549 3.920543 2.859589 7.875045 2.266924 2.289362 2.341999 0.000000 4.013908 4.005054 5.122881 5.096337 6.797767 6.812586 6.429326 6.144399 4.198739 2.943775 3.953199 1.402437 3.695403 0.000000 2.734229 2.729829 2.841961 2.825436 4.058794 4.064257 9.039002 8.824423 1.393108 5.297056 6.582028 4.206359 6.485747 2.806414 0.000000 2.704089 4.520154 4.939139 4.350078 5.995110 6.436567 6.772540 7.039853 3.694995 4.316398 4.276574 2.380560 4.693076 1.400893 2.422717 0.000000 4.535461 2.701678 4.376512 4.918065 6.449162 6.034183 7.539174 6.796471 3.705188 2.894874 5.178354 2.472912 4.414453 1.398415 2.432967 2.421211 0.000000 1.749659 4.015430 3.927640 3.174042 4.611024 5.161268 8.109016 8.328028 2.425690 5.304971 5.652616 3.660611 6.000669 2.412552 1.398627 1.384619 2.787776 0.000000 4.015897 1.750532 3.188027 3.900222 5.173105 4.645089 8.754452 8.126841 2.426535 4.240633 6.355668 3.718299 5.787846 2.404656 1.395682 2.771758 1.389497 2.396836 0.000000 3.587903 3.586506 1.363937 1.363964 2.366143 2.366163 11.269039 10.714716 1.362007 7.334514 8.688068 6.397903 8.634651 5.029087 2.373253 4.514051 4.522657 3.266853 3.266853 0.000000 8.853435 9.327045 10.634230 10.437985 12.399065 12.562752 2.363058 2.363814 9.927735 4.663003 2.377297 4.356247 2.423031 5.753717 8.540037 6.417369 6.705127 7.798738 8.036212 10.665181 0.000000 6.387962 5.546935 7.170243 7.412396 9.235453 9.034257 5.028495 3.977942 6.567220 1.222708 2.955269 1.358584 1.413739 2.479038 5.191524 3.684206 3.018091 4.878423 4.401124 7.336730 3.800880 0.000000 7.415042 7.941178 9.200057 8.990317 10.908885 11.080333 2.808336 2.864545 8.435070 3.578189 1.225624 2.879456 1.373187 4.269920 7.048895 4.931359 5.279965 6.310519 6.584438 9.190373 1.495975 2.524397 0.000000 4.500311 4.531517 2.358967 2.359547 1.361995 1.362101 12.641555 12.244581 2.373594 8.754530 10.126411 7.850806 10.107825 6.462722 3.693824 5.885960 5.905305 4.556193 4.570943 1.539893 12.144578 8.795071 10.660604 0.000000 9.457904 10.339291 11.677900 11.344787 13.166764 13.453845 1.351544 3.610644 10.774265 5.804095 2.988035 5.303472 3.580105 6.668233 9.406287 7.182657 7.699847 8.560835 8.996480 11.590093 1.398282 4.900252 2.515091 13.028737 0.000000 9.812962 9.868988 11.148210 11.092488 13.210699 13.254854 3.607082 1.356700 10.694821 5.019041 3.529507 5.159473 3.030043 6.534033 9.306552 7.315302 7.344429 8.670610 8.696637 11.328247 1.396989 4.386325 2.547974 12.841828 2.368645 0.000000 10.807489 11.642968 13.000023 12.677190 14.539644 14.821086 2.348734 4.120367 12.146656 6.960213 4.322581 6.645159 4.771559 8.023094 10.774903 8.552667 9.022655 9.932544 10.338015 12.943888 2.444614 6.147425 3.804788 14.392764 1.382403 2.763752 0.000000 11.124030 11.220758 12.514686 12.444073 14.579024 14.636957 4.119745 2.352539 12.074601 6.310364 4.720200 6.529434 4.368681 7.910229 10.686109 8.665988 8.716565 10.028440 10.073834 12.703514 2.446385 5.740260 3.828403 14.218967 2.768333 1.382329 2.423401 0.000000 11.568210 12.036782 13.375263 13.175059 15.192716 15.365110 3.614708 3.616955 12.737114 7.167480 5.027286 7.161835 5.078549 8.561086 11.349127 9.207504 9.466049 10.590617 10.816149 13.448842 2.811916 6.491217 4.306752 14.938738 2.386199 2.383128 1.393559 1.392953 0.000000 2.828461 5.602076 5.847021 4.959186 6.605722 7.301010 6.165524 6.890730 4.563445 4.808293 3.725189 2.586110 4.667582 2.159022 3.399916 1.082842 3.404066 2.139823 3.854395 5.324824 6.025483 3.941790 4.596058 6.646013 6.659820 7.014077 8.013671 8.314976 8.746495 0.000000 5.611958 2.821369 4.974047 5.815867 7.313349 6.647359 7.597284 6.457275 4.565406 2.231149 5.400367 2.747051 4.172333 2.160120 3.402341 3.404253 1.077418 3.864910 2.140455 5.324867 6.573994 2.773283 5.253820 6.662518 7.632679 7.083652 8.897656 8.424203 9.239638 4.304327 0.000000 5.030754 6.044643 7.034841 6.677838 8.497237 8.779859 4.482885 4.776881 6.083487 3.159374 1.886378 1.020122 2.424613 2.074513 4.717653 2.508281 3.358840 3.890520 4.479056 6.871142 3.910899 2.017673 2.425718 8.309701 4.721268 4.867706 6.083204 6.199888 6.706162 2.262246 3.750131 0.000000 8.281755 7.367466 9.091917 9.367614 11.257535 11.020891 4.276324 2.481815 8.588619 2.378102 3.170962 3.214105 1.013272 4.484214 7.214887 5.593437 4.989912 6.855945 6.378874 9.332688 2.530807 2.023816 2.056043 10.801621 3.710597 2.761603 4.708851 3.993385 4.811305 5.645470 4.546364 3.422737 0.000000 5.224685 5.243681 2.614910 2.622048 2.013899 2.013375 13.408587 12.768547 3.315560 9.432127 10.809042 8.568887 10.789357 7.207866 4.531414 6.638307 6.652944 5.345409 5.354388 2.181591 12.804624 9.489842 11.337988 1.090942 13.736330 13.432625 15.085067 14.801086 15.573150 7.366988 7.376622 9.020169 11.470330 0.000000 11.335453 12.415968 13.789975 13.383506 15.143564 15.503664 2.570313 5.202568 12.811192 7.839428 5.010209 7.409383 5.663372 8.755734 11.459239 9.198243 9.794532 10.561817 11.081967 13.656900 3.411979 6.998116 4.649340 15.073739 2.134367 3.845913 1.082480 3.414319 2.170644 8.596409 9.711461 6.790461 5.646801 15.797001 0.000000 11.864847 11.702212 12.960554 12.981946 15.207446 15.186357 5.201883 2.573817 12.686715 6.789553 5.610618 7.222102 5.050873 8.568896 11.307679 9.382468 9.286383 10.719065 10.638125 13.244399 3.413329 6.351682 4.682282 14.773090 3.850405 2.135262 3.415045 1.082440 2.171156 9.088631 8.927273 6.973651 4.561320 15.305941 4.327975 0.000000 12.625053 13.092251 14.438403 14.237036 16.270390 16.445462 4.490486 4.493381 13.819525 8.185929 6.086735 8.243706 6.138880 9.643190 12.431501 10.285307 10.536858 11.668494 11.891070 14.523963 3.895034 7.551358 5.389735 16.016651 3.369215 3.366778 2.146073 2.145337 1.083118 9.808103 10.287445 7.785995 5.815564 16.643404 2.501784 2.502582 0.000000 C16H8Cl2F6N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 453.0792191999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;8;12;13;9;10;11;30;31;32;33;34;35;36;37/rA:37nCl0Cl0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9499,2.794,.0149;3.3349,-2.5549,-.9562;4.9597,-1.1912,1.308;4.7719,.9318,1.716;6.8175,1.4788,-.0791;7.0037,-.6747,-.5083;-5.7536,1.9731,-1.442;-5.4223,-1.5792,1.6552;4.4016,.1954,-.3925;-1.6754,-2.3707,-.5419;-3.4325,1.3461,.0724;-1.1854,-.1375,-.2587;-3.3927,-.9203,-.2484;.2162,-.1272,-.3078;3.0147,.082,-.3268;.8335,1.1165,-.1219;.9982,-1.2607,-.5511;2.2145,1.2143,-.1426;2.3823,-1.1386,-.5675;5.1304,.0405,.7477;-5.5139,.1979,.0992;-2.0135,-1.2096,-.3616;-4.0248,.2772,-.0201;6.626,.2322,.4351;-6.3333,1.0916,-.5973;-6.1718,-.7037,.9393;-7.7113,1.0946,-.4868;-7.5448,-.7322,1.0968;-8.3125,.1761,.3716;.2337,2.0053,.0291;.5423,-2.2196,-.7343;-1.6491,.7589,-.1098;-3.9631,-1.7521,-.3449;7.2307,.1048,1.3341;-8.2904,1.8035,-1.0647;-7.9899,-1.4479,1.776;-9.3905,.1686,.4767; 0.3940676 0.0469263 0.0440367 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= 702 RedAO= T EigKep= 1.04D-06 NBF= 702 NBsUse= 700 1.00D-06 EigRej= 4.27D-07 NBFU= 700 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= 682 682 682 682 682 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -2469.73671269382 -2469.73671269407 -0.000000000248 -2469.73671269 2 2.462285146882e+03 -1.195577031739e+04 3.962221634544e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323538758 LenY= 11323003666 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11594 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 6.73D-14 1.00D-09 XBig12= 3.49D+02 7.02D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 6.73D-14 1.00D-09 XBig12= 6.43D+01 1.61D+00. 111 vectors produced by pass 2 Test12= 6.73D-14 1.00D-09 XBig12= 6.12D-01 8.06D-02. 111 vectors produced by pass 3 Test12= 6.73D-14 1.00D-09 XBig12= 5.61D-03 6.42D-03. 111 vectors produced by pass 4 Test12= 6.73D-14 1.00D-09 XBig12= 2.17D-05 5.23D-04. 111 vectors produced by pass 5 Test12= 6.73D-14 1.00D-09 XBig12= 4.04D-08 1.21D-05. 77 vectors produced by pass 6 Test12= 6.73D-14 1.00D-09 XBig12= 6.59D-11 5.07D-07. 7 vectors produced by pass 7 Test12= 6.73D-14 1.00D-09 XBig12= 9.44D-14 2.53D-08. 1 vectors produced by pass 8 Test12= 6.73D-14 1.00D-09 XBig12= 1.32D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.02D-14 Solved reduced A of dimension 751 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 327.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 436.847 0.216 341.157 -8.094 -4.834 203.978 444.841 1.783 415.179 -10.197 -9.640 244.852 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT43630S 2024-08-23T22:20:02.000 -101.57112 -101.56960 -24.72392 -24.72350 -24.71699 -24.71693 -24.71518 -24.71158 -19.20764 -19.13923 -19.12238 -14.38254 -14.37378 -10.42807 -10.36788 -10.33952 -10.32874 -10.29215 -10.29109 -10.27415 -10.26514 -10.26425 -10.25579 -10.22367 -10.20665 -10.20446 -10.20041 -10.19790 -10.19731 -9.48578 -9.48427 -7.25065 -7.24913 -7.24053 -7.24000 -7.23905 -7.23849 -1.31098 -1.28470 -1.25452 -1.25189 -1.24067 -1.22789 -1.12684 -1.10101 -1.07861 -0.97738 -0.95526 -0.92201 -0.89692 -0.89314 -0.84203 -0.81509 -0.80153 -0.77814 -0.76612 -0.75757 -0.71449 -0.69173 -0.66641 -0.65431 -0.64681 -0.64453 -0.62550 -0.61060 -0.60862 -0.59825 -0.59054 -0.57810 -0.56969 -0.56930 -0.55695 -0.54691 -0.53562 -0.51465 -0.51356 -0.51056 -0.50104 -0.49110 -0.48800 -0.48671 -0.48521 -0.47442 -0.46860 -0.46712 -0.46335 -0.46106 -0.45913 -0.45558 -0.45357 -0.44391 -0.44343 -0.43487 -0.43080 -0.42880 -0.41407 -0.41211 -0.40805 -0.40230 -0.39067 -0.37982 -0.37949 -0.37336 -0.36658 -0.36316 -0.33643 -0.32963 -0.32010 -0.31486 -0.31185 -0.30400 -0.28398 -0.27221 -0.26702 -0.25127 -0.07498 -0.04455 -0.04318 -0.02906 -0.02242 -0.01028 -0.00316 0.00856 0.01209 0.01486 0.02095 0.02264 0.02819 0.03164 0.03386 0.03740 0.03960 0.04357 0.04485 0.04567 0.05491 0.05534 0.06349 0.06747 0.07175 0.07229 0.07620 0.07916 0.08465 0.08752 0.08986 0.09346 0.09452 0.09809 0.10001 0.10197 0.10453 0.10928 0.11089 0.11388 0.11788 0.12179 0.12421 0.12563 0.12679 0.13124 0.13404 0.13831 0.14145 0.14434 0.14832 0.15099 0.15220 0.15791 0.16031 0.16174 0.16248 0.16792 0.17078 0.17259 0.17496 0.17680 0.17833 0.18087 0.18393 0.18575 0.18764 0.19407 0.19815 0.20162 0.20218 0.20450 0.20627 0.20760 0.20965 0.21204 0.21579 0.21836 0.21957 0.22351 0.22717 0.22807 0.22923 0.23427 0.23771 0.23950 0.24255 0.24646 0.24853 0.24946 0.25475 0.25677 0.26211 0.26573 0.26858 0.26894 0.27178 0.27383 0.27613 0.27936 0.28352 0.28768 0.28957 0.29220 0.29357 0.29754 0.29903 0.30482 0.30663 0.31045 0.31314 0.31562 0.31793 0.32230 0.32718 0.32760 0.33300 0.33769 0.33898 0.34354 0.34679 0.35060 0.35150 0.35334 0.35577 0.35815 0.36210 0.36491 0.36680 0.37497 0.37584 0.37858 0.38102 0.38517 0.38812 0.39580 0.40017 0.40461 0.40850 0.41835 0.42071 0.42230 0.42295 0.43376 0.43548 0.44267 0.44835 0.45355 0.45966 0.46387 0.46612 0.47378 0.47500 0.47926 0.48423 0.48902 0.49524 0.49830 0.50279 0.50924 0.51622 0.52237 0.52368 0.53334 0.53499 0.54746 0.55100 0.56096 0.56332 0.56965 0.57767 0.58179 0.58581 0.59478 0.60265 0.60581 0.60848 0.61021 0.61562 0.62777 0.62800 0.63204 0.63525 0.64216 0.64756 0.65094 0.65471 0.66452 0.66809 0.67488 0.68090 0.69402 0.69563 0.69799 0.70561 0.70897 0.71181 0.71807 0.72059 0.72988 0.73394 0.74042 0.74129 0.74287 0.75342 0.75914 0.77926 0.79323 0.81164 0.81726 0.82229 0.83066 0.83300 0.84006 0.84150 0.85241 0.85559 0.85739 0.86551 0.87442 0.87496 0.88112 0.88762 0.89663 0.90836 0.91317 0.91509 0.92085 0.92406 0.92895 0.93652 0.94297 0.95151 0.95367 0.96475 0.97397 0.98740 0.98782 0.99851 1.00494 1.00701 1.01830 1.02092 1.02723 1.03218 1.04234 1.04874 1.05870 1.06647 1.07053 1.07752 1.08597 1.09117 1.09591 1.10985 1.12596 1.14270 1.14923 1.16113 1.16997 1.17874 1.18638 1.19452 1.19544 1.21381 1.21898 1.22857 1.23796 1.23884 1.25282 1.26272 1.26833 1.28213 1.28702 1.28968 1.30838 1.31432 1.32329 1.32913 1.33657 1.34802 1.35376 1.36764 1.37742 1.38420 1.40028 1.40705 1.41233 1.42487 1.42738 1.42992 1.43234 1.44541 1.44718 1.46482 1.46834 1.47144 1.48405 1.49108 1.49709 1.49854 1.50384 1.51349 1.52386 1.52894 1.53197 1.54147 1.54409 1.54896 1.55368 1.56377 1.57318 1.57870 1.58748 1.59273 1.59336 1.60713 1.61157 1.62012 1.62284 1.64104 1.64339 1.65675 1.66694 1.67872 1.68689 1.69467 1.71335 1.73223 1.73636 1.74413 1.75213 1.75722 1.77540 1.78513 1.80853 1.81157 1.82658 1.83361 1.84448 1.85160 1.85399 1.86894 1.87488 1.87891 1.89355 1.89868 1.90446 1.92368 1.93735 1.94317 1.95131 1.95746 1.96016 1.96732 1.97075 1.97924 1.98504 1.98623 1.99169 2.00526 2.03024 2.03766 2.04300 2.04750 2.05330 2.06575 2.08226 2.11463 2.14428 2.15580 2.15988 2.17046 2.20739 2.21053 2.21677 2.24020 2.24489 2.25575 2.26550 2.27970 2.28765 2.29464 2.30114 2.31327 2.31843 2.34396 2.36479 2.37028 2.41352 2.42803 2.42874 2.44202 2.44654 2.47464 2.48883 2.51652 2.53276 2.55762 2.56657 2.58725 2.61994 2.63537 2.65838 2.67503 2.68563 2.68941 2.69573 2.71489 2.72002 2.72724 2.73477 2.74641 2.75448 2.75713 2.76178 2.76472 2.76651 2.77948 2.78917 2.80158 2.81045 2.83010 2.84033 2.86124 2.86335 2.86648 2.87933 2.89043 2.90956 2.91063 2.92426 2.92991 2.94123 2.94852 2.95962 2.98379 3.04411 3.06200 3.07004 3.07400 3.07992 3.09992 3.12703 3.15280 3.16372 3.16792 3.18119 3.18269 3.19551 3.22928 3.25594 3.26873 3.31260 3.31471 3.33407 3.33974 3.34797 3.36049 3.37530 3.39278 3.45076 3.49488 3.51468 3.53098 3.57041 3.60051 3.61702 3.62533 3.66514 3.70866 3.72331 3.74555 3.74920 3.75282 3.76186 3.76586 3.77477 3.77672 3.77960 3.78194 3.80190 3.80717 3.81491 3.84816 3.85650 3.86815 3.88988 3.89613 3.90472 3.91444 3.95714 3.96303 3.97063 3.97208 3.98217 4.01109 4.02549 4.05095 4.08453 4.09418 4.09538 4.10378 4.11217 4.11937 4.15013 4.21278 4.25438 4.28099 4.65678 4.68631 4.79355 4.80957 4.82609 4.83661 4.86373 4.87948 4.88734 4.92563 4.94418 5.05131 5.06952 5.16458 5.18133 5.26981 5.33075 5.38044 5.74876 5.76938 5.84253 6.30375 6.30931 6.33704 6.33763 6.33976 6.36300 6.36748 6.39450 6.40894 6.45806 6.46651 6.47322 6.51012 6.61713 6.65464 6.70773 6.77093 6.78645 9.80129 9.81080 23.47648 23.50554 23.55335 23.63624 23.83006 23.84403 23.84777 23.85628 23.91363 23.94519 23.99114 24.03113 24.05336 24.06785 24.12258 24.16640 25.87484 25.88168 26.24909 26.25869 26.62809 26.76561 35.58455 35.64821 49.91815 49.99993 50.02444 66.74445 66.75812 66.78483 66.78729 66.79374 66.82723 215.79866 215.80977 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl Cl F F F F F F O O O N N C C C C C C C C C C C C C C C C H H H H H H H H 0.374978 0.379548 -0.088400 -0.087387 -0.143172 -0.142991 -0.171830 -0.168319 0.045173 -0.425962 -0.368241 -0.302176 -0.228806 -0.445149 -2.895832 -0.396654 0.451002 1.177139 1.095404 -0.390862 2.268667 0.553395 -0.364753 0.353797 -1.042424 -1.237733 0.314770 0.314972 -0.392310 0.184473 0.207312 0.380978 0.387569 0.257911 0.178984 0.179064 0.187861 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl F F F F F F O O O N N C C C C C C C C C C C C C C C C 0.374978 0.379548 -0.088400 -0.087387 -0.143172 -0.142991 -0.171830 -0.168319 0.045173 -0.425962 -0.368241 0.078802 0.158763 -0.445149 -2.895832 -0.212181 0.658315 1.177139 1.095404 -0.390862 2.268667 0.553395 -0.364753 0.611708 -1.042424 -1.237733 0.493755 0.494036 -0.204449 -0.00000 -3.98078743e+00 1.11554507e-01 7.81223145e-01 4.36846586e+02 2.16151721e-01 3.41157015e+02 -8.09395499e+00 -4.83379103e+00 2.03977685e+02 -4.3536 0.0010 0.0011 0.0012 2.4635 7.9033 15.2915 19.3585 21.9838 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4427 18.6799 21.9317 37.8770 40.1491 48.5462 68.0427 79.2539 85.2464 103.1364 114.4773 122.4672 124.7247 154.3849 172.9690 198.7445 199.9426 209.0493 212.4588 225.9654 238.8874 242.4045 269.4176 299.4855 339.7983 351.8668 375.0133 392.2126 411.1810 416.3524 421.4331 456.2307 494.2484 507.9915 520.5771 524.9272 534.0724 541.3951 557.6567 581.7168 595.9087 605.4006 616.0628 623.1371 638.7938 669.9743 689.2084 700.2842 718.0366 745.9836 755.0313 771.9487 778.4795 797.9914 807.0796 814.9645 874.6929 883.8647 894.5175 902.5937 917.5155 957.5784 994.5160 998.8474 1030.1581 1058.8062 1064.1970 1079.1636 1082.5911 1091.6842 1125.7275 1150.0532 1174.8077 1229.3998 1233.7808 1241.2630 1253.8733 1263.5941 1276.8612 1284.1919 1291.9521 1331.9343 1334.7914 1370.7133 1421.7127 1428.7022 1482.1879 1484.0252 1491.5319 1516.1909 1568.3040 1610.7827 1619.2966 1631.6231 1657.3431 1696.5206 1720.3321 3129.8778 3194.2183 3207.1139 3208.3297 3213.7804 3255.6988 3429.0240 3590.5781 10.7069 10.0392 14.9189 10.5230 10.3369 12.1167 11.0663 9.0213 9.9033 15.4829 13.2337 17.2704 11.1913 17.0001 11.9903 6.0739 8.1279 17.1507 15.8905 15.4262 10.3332 4.7930 12.6907 12.9182 10.0810 17.6939 9.8881 12.7739 10.6763 10.0271 13.5763 8.3540 4.8324 6.4927 5.3036 8.7596 15.9505 9.3687 7.4984 9.7837 5.3585 5.3396 9.6526 3.5212 1.2079 5.5294 1.6861 3.7922 2.3046 5.2385 8.0735 3.4764 3.0191 10.8605 6.1120 4.6454 1.5728 1.4105 7.5595 1.4271 7.3751 7.0146 1.3236 6.9224 7.5496 11.2015 8.3692 2.0039 5.1485 5.6369 5.3645 3.2891 1.1392 2.3635 2.1212 2.0475 1.9247 3.8515 4.2356 3.4363 5.5639 6.0829 8.3558 1.1466 3.3637 1.8718 3.0115 3.1632 3.7177 1.9175 3.4733 6.6179 3.8770 3.8390 8.3355 6.9094 5.6252 1.0902 1.0894 1.0927 1.0933 1.0978 1.0925 1.0807 1.0788 0.0011 0.0021 0.0042 0.0089 0.0098 0.0168 0.0302 0.0334 0.0424 0.0970 0.1022 0.1526 0.1026 0.2387 0.2114 0.1414 0.1914 0.4416 0.4226 0.4641 0.3474 0.1659 0.5427 0.6827 0.6858 1.2907 0.8193 1.1578 1.0635 1.0241 1.4207 1.0245 0.6955 0.9872 0.8468 1.4221 2.6805 1.6179 1.3739 1.9506 1.1211 1.1530 2.1585 0.8056 0.2904 1.4623 0.4719 1.0957 0.7001 1.7176 2.7117 1.2205 1.0780 4.0747 2.3457 1.8178 0.7090 0.6492 3.5639 0.6850 3.6580 3.7897 0.7713 4.0691 4.7204 7.3988 5.5844 1.3750 3.5551 3.9581 4.0054 2.5631 0.9264 2.1047 1.9025 1.8587 1.7829 3.6233 4.0686 3.3389 5.4717 6.3581 8.7713 1.2693 4.0058 2.2510 3.8980 4.1045 4.8729 2.5971 5.0334 10.1169 5.9896 6.0215 13.4898 11.7168 9.8087 6.2925 6.5486 6.6216 6.6303 6.6807 6.8229 7.4871 8.1944 0.3705 0.6243 0.1756 0.6334 1.1260 0.8604 2.7190 7.3205 1.6853 0.8726 1.9914 1.1859 12.3197 8.0084 2.8540 0.1412 0.5828 2.9301 2.9470 7.8058 0.6084 0.0395 1.3719 16.6697 16.7588 0.0232 0.7374 30.5388 2.2951 10.5245 0.0849 10.3234 4.0247 22.3365 0.0585 27.8238 10.0141 4.3364 13.2318 15.3062 16.7505 48.5018 14.1703 24.3106 139.2164 34.4895 28.8660 35.2912 66.4346 10.3456 37.0617 32.1147 59.8709 87.1500 36.5804 89.3875 55.1695 16.4030 137.8500 0.1037 24.4978 5.3308 1.5954 200.3981 85.5293 221.3644 468.9811 24.2889 250.8980 159.7081 284.2807 63.9494 0.1955 411.6802 440.5482 66.8497 108.1897 12.4410 352.3311 124.7955 552.5397 6.5216 3.5191 4.8424 148.3465 11.8015 126.5038 69.1250 377.3773 623.6835 499.2191 142.8252 972.6778 28.6140 212.1370 810.9042 603.3998 6.9754 3.5769 3.7011 0.0077 0.4639 28.3283 491.3078 147.4456 -0.01 0.02 0.18 -0.01 0.07 -0.14 0.03 -0.04 -0.10 0.10 -0.05 -0.01 0.04 -0.04 -0.09 -0.02 -0.03 -0.15 0.06 -0.15 -0.20 -0.10 0.12 0.13 -0.00 0.04 -0.03 0.02 -0.01 0.24 -0.02 0.00 0.04 0.00 0.00 0.16 0.01 -0.01 0.16 0.00 0.02 0.12 -0.00 0.03 0.02 -0.00 0.01 0.17 -0.00 0.03 0.03 -0.00 0.02 0.12 -0.00 0.04 -0.02 0.04 -0.02 -0.06 -0.02 -0.01 -0.02 0.01 -0.01 0.19 -0.01 -0.00 0.06 0.03 -0.05 -0.11 0.02 -0.08 -0.15 -0.06 0.05 0.01 0.01 -0.09 -0.24 -0.07 0.05 -0.07 -0.04 -0.02 -0.20 0.00 -0.00 0.24 -0.00 0.04 -0.01 -0.00 0.01 0.13 0.02 -0.02 0.18 0.06 -0.08 -0.13 0.04 -0.14 -0.34 -0.11 0.10 -0.04 -0.04 -0.02 -0.27 -0.01 -0.03 -0.07 -0.00 -0.06 0.09 0.13 0.01 -0.05 -0.01 -0.00 -0.04 -0.09 0.15 -0.09 0.06 0.16 -0.09 0.17 0.15 0.14 -0.19 -0.13 -0.13 -0.01 -0.03 -0.03 -0.02 -0.05 0.01 0.03 -0.06 0.20 0.00 -0.07 0.14 -0.01 -0.04 0.07 -0.00 -0.06 0.10 -0.00 -0.04 0.01 -0.00 -0.05 0.05 -0.00 -0.07 0.12 -0.01 -0.05 0.00 -0.00 -0.06 0.07 0.03 0.02 -0.05 -0.00 0.00 0.01 -0.01 -0.05 0.08 0.01 -0.04 0.10 0.01 0.13 -0.08 0.08 0.10 0.03 -0.10 -0.04 -0.11 0.07 0.15 -0.06 -0.11 0.01 -0.20 -0.02 0.10 -0.18 -0.01 -0.05 0.04 0.00 -0.08 0.17 0.01 -0.07 0.18 -0.02 -0.02 -0.01 0.04 0.17 -0.10 0.14 0.22 -0.04 -0.18 -0.03 -0.29 -0.03 0.14 -0.25 0.05 -0.09 0.01 -0.03 -0.08 -0.05 0.18 -0.18 -0.14 -0.19 -0.25 0.08 -0.22 0.29 0.22 0.15 0.37 -0.03 -0.04 -0.08 -0.14 0.06 0.15 0.12 0.00 -0.09 -0.01 -0.02 -0.03 0.08 0.01 0.03 -0.15 -0.00 -0.02 -0.06 -0.01 0.01 0.00 0.00 -0.04 -0.05 0.00 -0.08 -0.02 0.02 -0.05 -0.03 -0.01 -0.05 -0.05 0.02 -0.07 -0.02 -0.01 -0.07 -0.04 -0.01 -0.09 -0.00 0.01 0.04 -0.01 -0.01 -0.01 0.01 0.01 0.03 -0.06 -0.03 0.20 0.07 -0.01 -0.01 -0.05 0.04 0.10 0.08 -0.01 -0.00 0.00 0.04 0.12 0.13 0.02 0.07 0.09 0.03 -0.04 -0.02 -0.03 -0.04 -0.07 0.01 -0.00 -0.11 -0.02 0.01 0.07 -0.04 0.20 0.07 -0.03 -0.04 -0.03 0.07 0.17 0.20 0.02 0.08 0.13 0.11 -0.02 0.05 -0.09 -0.06 0.19 0.16 -0.06 -0.03 0.11 -0.07 0.00 -0.02 0.01 -0.14 0.03 0.02 -0.14 -0.18 0.01 -0.01 0.10 0.04 -0.02 0.01 -0.06 0.02 -0.03 0.15 -0.18 -0.08 0.12 0.02 -0.01 0.12 0.06 -0.02 0.13 -0.09 -0.00 0.08 0.09 0.01 -0.02 0.08 0.04 0.06 0.07 -0.04 0.04 0.13 0.05 0.01 0.07 -0.03 -0.01 0.13 0.08 -0.05 -0.03 -0.05 0.03 -0.02 -0.02 0.14 -0.08 -0.05 0.11 -0.03 0.06 0.01 -0.12 -0.12 -0.04 -0.03 0.02 -0.03 -0.03 -0.12 -0.17 -0.04 0.02 -0.15 -0.04 -0.05 -0.22 -0.06 0.08 0.08 0.06 -0.07 0.05 0.16 0.01 0.12 0.09 -0.01 0.13 -0.15 0.12 0.03 -0.16 -0.17 -0.22 -0.05 0.08 -0.19 -0.05 -0.05 -0.32 -0.07 -0.11 -0.03 0.21 0.05 -0.00 0.08 0.09 0.06 0.02 0.12 0.07 -0.00 -0.02 0.03 -0.19 -0.04 0.01 -0.12 -0.04 0.02 -0.07 0.03 -0.03 -0.12 -0.03 0.03 0.04 -0.02 -0.11 0.02 0.01 -0.05 -0.28 -0.02 -0.10 -0.04 -0.02 -0.08 -0.12 -0.02 -0.09 0.04 -0.02 -0.02 0.09 -0.05 -0.08 0.10 0.01 -0.07 0.04 -0.05 -0.04 0.13 0.01 -0.03 0.07 0.05 0.05 -0.01 0.00 -0.01 -0.10 -0.02 -0.10 -0.04 -0.01 -0.05 -0.19 0.03 0.05 -0.13 -0.01 0.05 -0.01 0.02 0.03 -0.04 0.00 0.15 0.13 0.04 0.13 0.10 0.03 0.19 0.19 -0.07 -0.10 0.11 0.04 -0.07 0.02 -0.03 -0.09 -0.10 -0.03 -0.08 -0.06 0.09 0.09 -0.17 -0.01 0.19 0.20 0.06 0.15 0.14 0.04 0.27 0.31 0.08 0.02 -0.05 -0.04 0.01 -0.02 0.00 -0.05 -0.04 -0.00 -0.06 0.01 0.03 -0.02 0.06 0.02 -0.01 -0.02 -0.13 0.16 0.13 0.02 -0.15 -0.21 0.02 -0.01 -0.01 0.07 -0.01 0.56 -0.06 0.06 -0.29 0.01 0.08 -0.02 0.02 0.02 0.08 0.01 0.06 0.00 0.02 0.01 -0.02 0.03 0.06 -0.02 -0.01 0.05 0.01 0.04 0.03 -0.03 -0.00 0.02 -0.01 0.01 -0.04 -0.01 -0.03 -0.00 -0.06 0.03 0.03 0.23 -0.03 0.03 -0.11 0.01 -0.04 0.01 -0.07 0.05 0.05 0.00 -0.09 -0.13 -0.07 0.01 0.09 0.01 -0.14 -0.10 -0.03 -0.08 0.01 0.05 0.07 -0.02 -0.02 0.06 0.01 -0.00 0.10 -0.21 0.06 -0.03 0.21 0.00 -0.08 0.01 -0.09 0.06 0.18 0.04 -0.21 -0.15 -0.03 -0.12 0.04 -0.02 0.03 -0.09 0.01 -0.00 0.10 -0.09 -0.01 -0.02 0.11 0.00 -0.00 0.21 0.00 0.43 -0.19 0.14 -0.41 0.01 -0.05 -0.05 -0.02 -0.02 -0.02 -0.00 0.05 0.00 0.01 -0.01 -0.05 -0.01 -0.03 -0.01 -0.00 -0.02 0.04 0.00 -0.03 -0.01 -0.00 -0.00 0.04 -0.00 0.03 0.01 -0.01 0.01 -0.02 0.01 -0.00 0.08 -0.01 0.02 -0.02 0.01 0.01 0.06 0.01 -0.02 -0.02 -0.01 -0.03 -0.02 0.01 -0.02 -0.01 -0.00 -0.03 -0.02 0.02 -0.16 -0.04 0.00 -0.02 -0.02 -0.01 -0.00 -0.00 0.01 0.03 0.02 -0.01 0.04 0.03 0.00 0.06 0.05 -0.02 0.01 -0.05 0.02 -0.02 0.12 -0.01 -0.02 0.05 0.01 -0.03 -0.03 0.05 -0.61 -0.12 0.01 0.04 0.02 -0.01 0.06 0.05 0.00 0.10 0.08 0.06 0.03 -0.15 -0.02 0.04 -0.12 -0.01 -0.02 -0.05 -0.05 -0.03 -0.01 0.02 -0.02 0.01 0.09 -0.04 0.13 -0.08 -0.09 -0.12 -0.02 -0.08 -0.12 0.03 0.01 -0.04 0.03 0.05 -0.16 -0.07 -0.01 -0.06 0.03 -0.02 0.36 0.01 -0.02 -0.01 0.03 0.00 0.26 0.02 0.02 -0.00 0.04 0.01 0.18 0.01 0.01 0.19 0.03 0.02 0.04 0.01 0.02 0.05 -0.00 -0.01 -0.02 -0.04 -0.06 -0.09 0.02 0.01 0.05 -0.04 -0.03 -0.07 0.01 0.00 0.06 -0.05 -0.03 -0.04 -0.02 -0.03 -0.05 -0.04 0.06 0.08 -0.01 0.07 0.08 -0.02 0.12 0.16 0.04 0.01 0.20 0.01 0.00 0.24 0.02 -0.03 0.40 0.03 -0.02 -0.09 -0.04 0.06 0.10 -0.05 0.09 0.13 0.01 0.09 0.12 -0.01 0.20 0.27 -0.10 -0.04 -0.04 0.04 -0.01 -0.12 -0.08 0.07 0.05 -0.05 0.10 -0.07 -0.00 0.02 0.07 -0.06 0.03 -0.03 -0.05 0.20 0.10 0.21 0.18 0.04 -0.03 -0.02 -0.03 -0.10 -0.07 -0.02 0.11 0.07 -0.11 0.01 -0.12 0.20 -0.02 0.05 -0.03 0.00 -0.14 0.16 -0.02 -0.05 -0.01 -0.03 -0.12 0.14 0.01 -0.12 0.10 -0.04 -0.08 0.05 0.00 -0.07 0.01 -0.05 0.04 -0.01 0.07 0.13 0.00 -0.04 -0.06 0.04 0.06 0.10 -0.05 -0.04 0.00 0.01 0.01 0.08 0.01 0.13 0.07 -0.01 0.00 -0.09 -0.06 0.13 -0.10 -0.08 0.06 -0.19 -0.13 -0.05 -0.14 0.17 0.02 -0.13 0.11 0.04 -0.10 0.18 -0.08 0.09 -0.04 -0.05 -0.05 0.01 -0.05 -0.13 -0.06 0.18 -0.15 -0.11 0.06 -0.33 -0.20 0.15 -0.16 0.07 0.00 -0.10 -0.17 0.07 0.22 0.30 0.10 0.32 -0.18 0.15 0.08 0.13 0.09 0.11 -0.02 -0.14 -0.02 -0.01 -0.17 -0.02 0.01 0.08 -0.18 -0.01 -0.06 0.05 -0.02 -0.12 0.04 0.02 0.01 0.02 -0.04 -0.04 0.04 0.06 0.03 -0.04 -0.06 0.07 -0.14 -0.02 0.09 -0.08 0.03 0.00 -0.05 -0.15 0.10 -0.13 0.03 0.02 -0.10 -0.11 0.08 0.09 0.03 -0.12 -0.01 0.01 -0.04 0.05 0.00 -0.10 0.02 0.03 0.10 0.05 0.03 -0.12 -0.01 0.01 -0.14 0.00 0.01 -0.13 0.01 0.02 -0.14 0.02 0.02 -0.14 0.03 0.03 0.13 -0.06 0.09 -0.02 -0.02 -0.23 0.06 0.04 -0.01 -0.02 0.02 0.07 0.07 -0.03 0.04 -0.11 0.02 0.02 -0.14 0.03 0.02 -0.14 0.05 0.04 0.12 -0.05 0.05 -0.18 -0.06 -0.04 -0.13 0.08 0.16 -0.11 0.12 -0.07 -0.20 0.03 -0.04 -0.21 0.04 -0.10 0.12 -0.12 -0.14 0.19 -0.09 -0.17 -0.06 -0.11 -0.01 0.09 0.03 0.18 0.08 -0.01 0.28 0.00 0.08 0.01 0.06 0.05 -0.18 -0.01 0.08 0.05 -0.05 -0.04 -0.01 0.02 0.05 0.09 -0.07 0.05 -0.00 0.02 -0.00 0.05 -0.08 -0.01 -0.02 -0.10 0.02 0.03 0.10 -0.03 -0.07 0.06 0.04 0.03 0.08 0.01 0.01 -0.13 0.01 -0.04 0.10 -0.03 -0.06 0.14 -0.04 -0.06 0.11 0.02 0.03 0.15 0.01 0.04 0.15 0.05 0.10 0.04 0.07 0.12 -0.12 0.08 -0.03 -0.03 0.07 -0.01 0.05 0.07 -0.28 -0.04 0.01 -0.10 0.09 0.01 0.05 0.17 0.01 0.05 0.15 0.10 0.18 -0.07 0.02 0.26 -0.12 -0.15 0.21 -0.16 0.06 -0.27 -0.18 0.08 -0.33 0.24 -0.00 0.15 0.25 -0.00 0.16 0.02 -0.01 -0.02 0.04 -0.02 -0.03 0.03 0.04 -0.33 0.02 0.01 -0.00 0.02 0.00 0.01 0.00 0.01 0.08 0.02 0.00 0.01 -0.00 0.01 0.01 0.01 0.03 -0.25 0.01 0.00 0.02 -0.01 0.01 0.01 0.01 0.01 -0.07 -0.02 0.01 -0.08 -0.06 0.05 -0.26 0.02 -0.00 -0.01 0.01 0.01 0.03 0.02 0.00 -0.00 0.02 0.00 0.06 0.02 -0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 0.01 0.03 -0.00 0.00 0.03 0.00 0.02 0.02 -0.01 0.14 -0.02 -0.00 0.11 -0.00 0.00 0.08 0.01 0.00 -0.00 -0.23 -0.04 0.22 0.02 0.00 0.02 0.04 -0.01 0.00 0.03 0.01 0.03 -0.12 0.01 -0.06 0.10 0.03 -0.02 0.08 -0.03 -0.07 0.07 -0.04 0.02 0.13 -0.01 0.03 0.13 -0.01 0.06 -0.13 -0.01 -0.10 0.07 0.05 -0.10 0.02 0.04 0.00 -0.11 -0.06 0.27 -0.02 0.01 0.46 -0.02 -0.04 -0.10 -0.08 0.11 -0.33 -0.01 -0.08 0.00 0.01 -0.01 0.03 -0.03 -0.07 -0.01 0.03 -0.07 0.04 -0.03 -0.03 0.00 0.04 -0.03 0.03 0.06 -0.00 -0.02 -0.06 0.04 -0.07 -0.07 -0.01 -0.01 -0.04 0.06 0.02 0.08 -0.00 0.02 -0.10 0.01 -0.06 -0.00 0.04 -0.04 -0.09 -0.00 0.02 0.01 0.02 0.04 -0.04 0.01 0.07 -0.04 -0.08 -0.05 0.06 -0.09 0.04 0.02 -0.01 -0.14 -0.12 0.15 -0.46 0.02 -0.01 0.06 -0.13 -0.02 0.03 0.05 0.02 0.06 -0.03 0.01 0.13 0.13 -0.06 0.11 0.40 0.06 0.15 -0.18 -0.02 -0.04 -0.20 -0.05 -0.03 -0.23 -0.01 -0.06 -0.24 -0.02 -0.08 -0.17 0.00 -0.09 -0.04 -0.02 -0.10 0.04 0.02 -0.09 -0.04 0.04 -0.02 -0.04 0.10 0.11 0.11 -0.03 0.14 0.03 0.09 0.15 0.12 -0.08 -0.04 0.06 0.01 -0.18 0.09 -0.06 -0.09 0.13 -0.09 -0.06 0.08 -0.01 -0.12 0.14 -0.04 -0.11 -0.10 -0.02 -0.01 -0.05 0.05 -0.03 0.03 0.04 0.09 -0.02 0.09 0.07 -0.13 -0.02 -0.03 -0.10 0.01 -0.03 -0.04 0.02 -0.04 -0.10 0.00 0.03 -0.04 0.01 0.01 -0.07 0.01 0.05 0.06 -0.08 -0.02 0.15 -0.12 0.03 0.19 -0.01 0.21 0.03 0.10 0.09 -0.04 -0.01 -0.09 -0.12 -0.01 0.03 0.00 -0.01 0.01 -0.07 0.01 0.10 -0.23 0.05 -0.01 -0.04 -0.06 -0.02 0.11 -0.02 0.08 0.08 -0.01 0.05 0.03 -0.00 0.00 0.04 0.00 -0.01 -0.02 -0.12 -0.19 0.10 -0.16 -0.24 0.00 -0.04 0.07 -0.12 0.07 -0.09 0.04 0.18 0.02 0.00 0.01 0.08 0.02 0.11 0.43 -0.02 -0.03 -0.10 -0.01 -0.03 0.01 -0.02 -0.04 -0.12 -0.02 -0.02 -0.14 -0.03 -0.03 -0.06 -0.02 -0.02 -0.07 0.05 -0.02 0.05 0.05 0.12 0.07 -0.04 0.06 0.12 0.05 0.17 0.16 0.04 -0.01 0.00 0.03 0.03 -0.01 0.08 -0.00 -0.04 0.03 0.00 0.03 0.09 -0.03 -0.01 0.07 0.01 0.06 -0.03 -0.04 -0.12 -0.02 -0.02 -0.16 0.06 0.02 0.18 -0.01 0.13 0.39 0.06 -0.00 -0.01 -0.00 -0.05 0.00 0.11 -0.11 -0.08 0.07 -0.01 0.09 0.03 -0.04 0.07 0.02 0.04 -0.09 -0.05 0.01 -0.03 -0.00 0.02 -0.04 -0.01 0.00 0.01 0.02 0.01 0.01 0.08 -0.10 -0.02 -0.04 -0.10 -0.01 -0.02 0.01 -0.02 -0.08 0.02 0.01 0.00 0.09 -0.07 -0.01 0.03 -0.11 -0.02 0.08 -0.03 -0.00 -0.02 0.02 -0.01 -0.02 0.04 -0.01 0.02 -0.23 0.00 -0.09 0.38 -0.01 -0.00 -0.08 0.00 -0.06 0.21 -0.01 0.01 -0.03 0.02 0.04 0.11 -0.04 0.04 -0.05 0.01 0.08 0.02 -0.01 0.00 -0.00 0.03 -0.00 0.05 0.00 -0.01 0.05 0.03 -0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.00 -0.01 -0.02 0.05 -0.44 0.01 -0.14 0.58 0.01 0.05 -0.19 -0.04 0.08 0.02 -0.03 0.00 0.01 0.04 -0.03 -0.05 -0.03 -0.05 -0.05 0.01 -0.02 -0.05 -0.05 0.00 -0.09 0.10 0.05 0.05 -0.00 -0.02 -0.02 -0.09 -0.01 -0.10 0.00 -0.02 0.02 0.01 -0.01 -0.01 0.12 -0.13 -0.00 -0.08 -0.14 0.01 -0.02 -0.06 -0.05 -0.05 0.07 0.04 -0.02 0.13 -0.12 -0.01 0.08 -0.18 -0.02 0.12 -0.09 0.00 -0.02 0.06 -0.01 -0.03 0.06 0.02 -0.07 0.37 -0.02 0.00 -0.11 0.01 -0.05 0.23 -0.01 -0.01 0.00 -0.02 -0.03 -0.05 0.03 0.04 0.16 -0.03 0.09 -0.08 0.00 0.10 0.01 -0.02 -0.02 -0.01 0.05 -0.01 0.07 -0.00 -0.02 0.08 0.05 -0.00 -0.00 -0.01 -0.02 -0.00 0.02 -0.00 -0.02 0.02 -0.10 0.52 -0.03 0.05 -0.31 0.03 0.11 -0.23 -0.02 0.12 -0.01 -0.05 -0.03 0.01 0.07 -0.04 -0.07 -0.06 -0.05 -0.07 0.01 -0.02 -0.08 0.23 -0.18 -0.03 -0.04 -0.00 0.01 0.22 0.09 -0.23 -0.21 -0.03 0.18 0.44 0.05 -0.08 -0.33 -0.05 0.11 -0.00 -0.03 -0.06 0.05 -0.04 -0.08 -0.08 0.24 0.04 -0.16 -0.09 -0.02 0.05 0.01 0.01 -0.06 -0.08 -0.06 -0.06 -0.01 0.11 -0.06 -0.02 -0.02 -0.07 0.00 0.05 -0.08 -0.00 0.06 -0.04 0.01 -0.06 -0.08 -0.03 0.06 -0.03 -0.00 -0.00 -0.04 0.24 0.01 0.01 0.07 0.05 -0.09 -0.07 0.01 0.01 0.03 0.05 -0.02 0.18 0.03 0.01 0.03 0.01 0.03 0.02 0.00 0.01 0.00 0.00 0.03 -0.02 -0.01 0.02 -0.01 0.00 -0.09 -0.01 0.08 -0.03 0.01 -0.13 -0.08 -0.09 -0.03 -0.10 0.02 0.12 -0.06 0.06 0.04 -0.01 -0.03 -0.02 0.03 -0.05 -0.04 0.02 -0.04 -0.01 0.21 -0.14 -0.06 0.00 0.07 0.06 -0.39 0.03 -0.13 0.40 0.06 0.07 -0.19 0.02 0.04 0.32 0.07 0.02 -0.01 -0.02 -0.07 0.07 -0.02 -0.09 -0.09 0.20 0.03 -0.17 -0.11 -0.03 0.06 -0.01 0.02 -0.08 -0.09 -0.06 -0.07 -0.04 0.14 -0.08 -0.01 -0.03 -0.09 0.03 0.06 -0.10 0.01 0.11 -0.06 0.03 -0.12 -0.10 -0.00 0.09 -0.05 0.03 -0.02 -0.02 -0.02 -0.05 0.01 0.07 0.04 -0.10 -0.10 0.01 0.00 0.02 0.06 0.00 -0.04 -0.01 0.01 0.03 0.00 0.03 0.02 -0.00 0.01 0.00 0.01 0.04 -0.02 -0.01 0.03 -0.01 0.01 -0.11 -0.01 0.15 -0.04 0.04 -0.22 -0.11 -0.11 -0.01 -0.12 -0.00 0.14 -0.08 0.05 0.05 -0.01 -0.03 -0.01 0.05 -0.05 -0.04 0.03 -0.04 -0.00 0.09 -0.02 0.02 0.10 0.33 0.06 0.23 -0.06 0.17 -0.17 -0.01 -0.26 0.06 -0.06 0.06 0.14 -0.02 -0.03 0.00 0.05 -0.03 0.14 0.07 -0.06 -0.10 -0.32 -0.05 -0.06 -0.07 -0.04 0.03 -0.11 0.05 -0.13 -0.02 -0.02 -0.06 -0.13 0.18 -0.14 0.07 -0.03 -0.14 0.01 0.08 -0.11 0.08 -0.06 -0.16 0.05 0.01 -0.08 0.06 0.02 -0.18 0.07 0.07 -0.02 -0.12 -0.08 -0.00 -0.01 -0.08 -0.07 -0.08 0.03 -0.02 -0.09 0.03 0.00 -0.08 -0.03 0.01 0.02 -0.05 0.04 0.00 -0.05 0.02 0.01 0.00 0.05 -0.02 -0.01 0.05 -0.00 0.01 -0.09 0.10 -0.11 -0.16 0.05 0.00 -0.21 -0.06 0.03 -0.07 -0.12 0.14 -0.09 -0.12 0.03 -0.01 0.03 0.04 0.07 -0.01 0.01 0.05 0.01 0.05 0.04 -0.01 0.04 0.01 0.05 0.06 0.09 -0.01 0.08 0.07 -0.01 0.05 0.02 -0.00 0.00 0.03 0.00 -0.00 0.16 -0.11 0.05 -0.04 -0.09 0.04 -0.00 -0.03 0.04 -0.18 -0.04 0.07 -0.03 0.07 -0.12 -0.04 -0.08 0.40 -0.10 0.10 -0.33 -0.05 0.01 -0.01 -0.02 0.04 -0.14 -0.04 0.04 -0.17 -0.05 0.05 -0.18 -0.03 0.05 -0.20 -0.05 0.07 -0.21 0.02 -0.02 0.04 0.00 0.02 0.12 -0.10 -0.02 0.05 -0.04 0.07 -0.10 0.02 -0.01 -0.00 0.04 -0.01 0.07 0.01 -0.02 0.08 0.04 -0.01 -0.01 -0.00 -0.01 0.01 0.03 -0.02 -0.03 -0.03 0.04 -0.11 -0.04 0.03 -0.11 -0.04 -0.07 0.32 -0.14 0.12 -0.32 0.03 -0.01 -0.00 0.05 -0.04 -0.06 -0.04 -0.03 -0.03 0.02 -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 0.11 0.12 -0.02 -0.12 -0.13 -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 0.00 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 -0.06 -0.07 0.01 0.06 0.07 -0.02 -0.23 -0.26 0.03 0.23 0.26 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.04 -0.39 -0.44 0.05 0.38 0.44 0.00 -0.00 -0.00 0.09 0.21 0.02 -0.11 -0.01 -0.00 0.04 -0.02 0.08 -0.07 -0.01 -0.06 -0.07 -0.02 0.01 -0.02 -0.01 -0.03 -0.22 -0.03 -0.14 -0.15 -0.09 -0.05 0.10 -0.06 -0.03 -0.16 -0.25 -0.02 0.31 -0.07 -0.01 0.05 -0.19 -0.09 -0.01 -0.04 -0.06 0.07 0.00 0.03 0.09 0.10 -0.04 0.07 0.04 0.07 0.09 0.05 0.04 0.09 0.12 0.02 0.07 0.09 0.00 0.03 -0.04 0.02 0.06 0.22 0.21 0.00 -0.19 -0.06 0.12 0.03 0.05 0.02 -0.03 0.01 -0.04 0.09 0.12 -0.02 0.13 0.09 -0.05 -0.02 0.03 -0.04 0.02 -0.02 -0.08 -0.05 -0.04 0.03 0.01 0.10 0.11 0.04 0.04 -0.02 -0.22 -0.12 -0.09 0.01 0.00 0.07 -0.02 -0.03 -0.04 -0.11 -0.10 -0.00 -0.12 -0.14 -0.09 -0.19 -0.18 -0.08 -0.19 -0.01 0.04 0.06 0.02 -0.00 0.01 -0.03 0.04 0.01 0.02 0.06 0.01 -0.00 0.04 0.01 0.01 -0.22 0.01 -0.13 -0.16 -0.09 -0.00 -0.12 -0.00 0.03 0.41 0.17 0.02 0.30 -0.11 -0.01 -0.01 0.12 0.15 0.07 -0.05 -0.14 -0.06 0.03 -0.01 -0.11 -0.07 0.04 -0.08 0.01 -0.08 -0.10 -0.01 -0.05 -0.10 -0.08 -0.03 -0.10 -0.04 -0.02 -0.04 0.01 -0.03 0.09 0.18 0.17 0.12 0.09 0.01 0.14 -0.03 0.00 -0.02 0.01 -0.02 -0.00 0.09 0.12 0.00 0.13 0.09 -0.01 -0.01 0.03 -0.01 0.03 -0.02 -0.05 -0.05 -0.06 -0.06 0.03 -0.11 -0.11 0.01 -0.05 -0.03 0.12 0.12 0.09 -0.07 -0.09 -0.08 0.00 0.02 0.01 -0.10 -0.10 0.02 -0.08 -0.12 -0.07 -0.19 -0.21 0.00 -0.02 -0.00 -0.05 0.05 0.01 -0.02 -0.00 -0.00 -0.04 -0.00 -0.02 0.04 -0.01 -0.01 0.05 0.02 -0.02 -0.16 0.14 -0.01 -0.25 -0.13 0.26 -0.07 -0.01 0.03 -0.08 -0.11 -0.01 0.04 0.22 0.04 0.08 -0.08 0.02 0.15 0.14 0.01 0.03 -0.02 -0.04 -0.06 -0.00 0.10 -0.03 0.01 -0.05 -0.01 -0.02 -0.06 -0.04 0.01 0.04 -0.03 0.00 0.04 -0.03 -0.00 -0.01 0.14 -0.16 -0.20 0.08 -0.06 0.01 0.15 0.15 -0.05 -0.01 -0.00 -0.02 0.05 -0.14 -0.14 0.09 -0.14 -0.14 0.08 -0.05 -0.00 0.11 -0.00 -0.06 0.08 0.06 0.09 -0.07 -0.01 -0.10 -0.02 -0.00 -0.10 0.07 -0.09 0.05 0.05 0.23 -0.13 -0.04 -0.01 0.00 0.11 0.07 0.12 0.16 0.10 0.08 0.10 0.23 0.32 -0.01 -0.05 -0.00 -0.02 0.04 0.01 0.39 -0.04 -0.24 0.36 0.19 -0.19 -0.35 0.07 0.31 -0.32 -0.24 0.25 -0.03 0.03 -0.01 -0.04 -0.02 0.04 0.01 0.02 -0.10 -0.00 -0.00 -0.00 0.01 0.02 0.01 -0.01 0.01 -0.03 0.01 0.01 0.01 -0.01 -0.00 0.02 0.01 0.01 -0.08 -0.01 -0.01 0.03 -0.01 0.00 0.03 -0.01 -0.01 -0.04 -0.01 0.02 -0.03 0.08 0.03 -0.11 0.02 -0.02 -0.03 0.00 -0.00 -0.01 0.02 0.02 -0.00 -0.12 -0.03 0.11 0.01 -0.02 -0.02 0.02 -0.02 -0.02 0.02 -0.01 -0.00 0.02 -0.00 -0.01 0.02 0.01 0.01 0.00 -0.01 0.06 -0.00 -0.01 0.06 -0.01 0.01 -0.03 0.00 0.02 -0.01 -0.14 -0.03 0.12 0.02 0.01 0.02 0.03 0.01 0.01 0.02 0.03 0.05 0.07 0.17 0.01 0.09 -0.15 -0.05 -0.01 -0.03 -0.14 -0.02 0.08 -0.13 -0.01 0.01 0.04 -0.00 -0.02 0.03 0.04 -0.04 0.02 0.03 0.03 -0.04 -0.15 -0.03 0.07 0.02 -0.01 0.00 -0.01 0.00 -0.01 0.04 -0.04 0.17 0.01 0.01 -0.06 0.04 0.02 -0.15 -0.11 -0.08 0.43 -0.02 0.08 -0.19 -0.01 -0.02 -0.20 -0.01 0.05 0.23 0.00 -0.12 0.18 -0.03 0.01 -0.07 -0.02 0.02 0.03 0.03 -0.01 0.05 -0.01 0.00 -0.02 -0.05 -0.00 -0.01 -0.02 0.01 0.03 -0.02 0.03 0.02 -0.03 0.01 0.01 -0.03 0.01 0.01 -0.04 -0.01 -0.02 -0.09 0.07 -0.40 -0.07 0.05 -0.37 0.05 -0.05 0.21 0.02 0.00 -0.04 -0.11 -0.02 0.03 -0.03 -0.01 -0.02 -0.03 -0.01 -0.01 -0.04 -0.05 -0.06 -0.07 -0.18 -0.02 -0.20 0.22 0.06 -0.04 -0.00 -0.05 -0.10 0.02 -0.08 -0.06 -0.01 0.00 -0.02 -0.02 -0.03 0.07 -0.11 0.08 0.07 0.10 -0.13 0.13 0.04 -0.01 0.12 -0.13 -0.02 -0.14 0.15 0.00 0.15 -0.15 0.07 0.13 0.07 -0.04 0.10 -0.07 -0.11 0.14 0.02 0.19 0.07 -0.09 -0.13 0.13 0.02 -0.12 0.06 -0.09 0.10 0.08 0.12 0.13 0.07 0.00 0.01 -0.04 0.02 0.05 0.14 -0.12 -0.00 0.02 0.06 0.01 0.06 -0.02 0.02 -0.06 -0.00 0.08 -0.08 0.07 0.03 -0.08 0.01 0.02 -0.10 0.02 0.02 -0.12 -0.01 -0.03 0.06 -0.08 -0.22 0.24 -0.01 -0.22 0.16 -0.15 0.10 0.09 0.09 0.02 0.14 -0.01 -0.03 -0.05 0.00 -0.03 -0.09 -0.01 -0.02 -0.13 -0.07 -0.11 -0.07 -0.05 -0.01 -0.02 0.07 0.01 -0.15 -0.03 -0.09 0.02 -0.01 -0.03 0.03 0.07 -0.04 -0.12 0.03 0.04 0.05 -0.02 0.05 -0.05 0.01 0.04 0.17 -0.11 -0.04 -0.26 0.13 0.03 0.35 -0.22 -0.04 -0.04 0.12 0.08 -0.14 -0.02 0.01 -0.01 0.07 -0.07 0.17 -0.08 0.13 0.14 -0.01 -0.08 -0.00 0.08 -0.06 0.16 -0.10 0.08 0.03 0.01 0.11 0.09 -0.01 0.03 -0.00 -0.02 -0.07 -0.14 0.15 0.06 0.01 -0.03 -0.05 0.07 0.07 0.05 -0.04 -0.08 -0.08 0.01 -0.06 -0.09 -0.05 -0.05 -0.02 0.02 -0.04 -0.03 -0.01 0.03 0.09 0.25 0.08 -0.14 0.00 0.09 -0.13 -0.02 0.13 0.09 -0.07 -0.06 -0.06 0.17 0.13 -0.01 -0.07 -0.00 0.06 0.07 -0.00 0.04 0.01 0.14 0.27 0.03 0.03 0.01 0.01 -0.02 -0.00 0.06 0.01 0.05 0.04 -0.01 0.04 0.02 -0.01 0.01 0.04 0.00 0.00 0.14 -0.20 0.22 -0.01 0.18 -0.11 -0.13 0.01 0.02 0.03 -0.00 -0.01 0.32 0.04 -0.03 0.07 -0.01 -0.05 0.09 0.09 0.03 0.03 -0.04 0.05 -0.13 0.02 -0.10 -0.06 0.00 0.06 -0.03 -0.07 0.04 -0.08 0.06 -0.07 -0.06 -0.02 -0.08 -0.07 0.00 -0.02 -0.00 -0.01 -0.07 0.07 0.01 -0.01 0.14 0.13 -0.02 -0.06 -0.01 -0.03 -0.15 -0.18 -0.03 -0.10 0.00 -0.17 -0.19 -0.08 -0.00 -0.11 -0.02 -0.06 -0.22 0.05 0.14 -0.13 -0.05 0.11 -0.06 -0.07 0.09 0.06 -0.01 -0.06 0.05 0.13 0.01 -0.14 -0.03 0.02 -0.13 0.01 0.05 0.01 -0.01 0.04 -0.20 0.20 0.37 -0.04 -0.15 -0.02 0.04 -0.12 -0.03 0.21 0.09 0.06 -0.28 0.07 -0.06 -0.22 -0.19 0.09 0.21 -0.11 -0.16 0.02 0.01 0.01 -0.02 -0.01 0.03 0.05 0.40 0.06 -0.10 0.06 0.01 0.12 -0.07 -0.01 -0.04 0.05 0.03 -0.07 -0.01 0.01 -0.03 0.11 -0.01 0.06 0.10 0.07 -0.09 0.12 -0.02 0.11 0.18 0.02 -0.09 -0.00 0.07 0.15 0.07 0.02 0.04 0.07 0.03 -0.00 0.00 -0.03 -0.07 0.06 0.02 -0.01 -0.01 -0.02 0.06 -0.22 -0.03 -0.01 -0.02 -0.04 0.01 -0.03 -0.03 -0.01 -0.02 -0.01 0.02 -0.02 -0.01 0.01 0.01 0.04 -0.05 0.16 -0.07 0.12 0.17 0.02 -0.06 0.05 0.04 -0.05 -0.02 -0.02 0.11 -0.30 -0.08 -0.03 -0.00 0.02 0.03 -0.00 0.01 0.02 0.06 0.11 -0.10 -0.12 -0.01 0.11 -0.10 -0.03 -0.06 -0.05 0.01 0.06 -0.03 -0.03 0.05 0.05 -0.03 -0.06 0.03 0.04 -0.01 -0.04 0.03 0.00 0.04 -0.04 0.02 -0.11 -0.02 -0.06 -0.19 -0.02 -0.05 0.08 0.01 -0.01 -0.02 -0.01 0.09 0.01 -0.01 -0.02 0.34 0.06 0.01 -0.02 -0.00 -0.03 0.32 0.03 -0.01 0.32 0.08 -0.00 -0.01 0.02 0.01 0.00 -0.02 0.01 -0.04 -0.01 0.03 -0.01 0.00 0.09 -0.14 -0.03 0.06 0.02 0.00 0.00 0.06 0.01 -0.00 -0.02 0.04 -0.02 0.04 -0.00 -0.01 0.00 0.02 -0.03 0.03 -0.00 -0.05 -0.00 -0.02 0.11 0.42 -0.01 -0.19 0.39 0.13 -0.21 -0.11 -0.01 0.04 0.05 0.02 0.01 0.09 0.01 0.03 0.01 -0.01 -0.01 0.01 -0.01 -0.05 -0.03 -0.07 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.15 0.04 0.02 0.15 0.03 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 -0.00 0.01 -0.05 -0.00 -0.01 0.03 -0.01 0.01 -0.08 -0.00 -0.00 0.01 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 0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 0.21 -0.00 0.00 -0.03 0.01 -0.02 0.16 0.00 0.00 0.00 0.09 -0.12 -0.02 -0.09 -0.13 -0.00 0.11 -0.07 -0.15 -0.13 -0.07 -0.12 0.01 0.24 0.06 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.00 0.01 -0.06 0.01 -0.03 0.17 0.01 0.00 -0.00 0.25 -0.01 -0.22 -0.29 -0.01 -0.16 0.03 0.59 0.28 0.02 0.02 -0.00 0.02 -0.04 -0.01 -0.04 -0.03 0.02 0.00 -0.02 -0.05 0.01 0.04 -0.01 -0.04 0.00 0.02 0.15 0.07 -0.05 -0.12 0.03 0.01 0.09 -0.01 -0.02 0.24 -0.02 -0.01 -0.03 0.09 0.00 -0.14 -0.06 0.01 -0.12 -0.04 -0.01 -0.12 -0.02 -0.01 0.06 0.04 0.02 -0.08 -0.02 -0.02 0.02 0.04 0.01 -0.04 -0.00 0.06 0.04 0.06 -0.01 0.06 -0.03 0.02 -0.03 0.17 0.06 -0.07 -0.11 -0.01 -0.03 0.09 0.04 0.06 0.03 0.02 -0.03 0.06 -0.11 0.00 0.01 -0.08 -0.05 -0.14 -0.04 0.04 -0.17 -0.03 0.04 -0.01 0.23 -0.07 -0.00 -0.07 0.11 -0.00 0.03 -0.16 -0.06 -0.01 -0.23 0.04 -0.04 0.13 0.06 -0.02 -0.23 -0.24 0.01 0.17 -0.24 -0.02 0.07 0.16 0.48 0.01 -0.00 -0.03 -0.01 -0.01 0.03 -0.01 -0.03 0.04 0.02 -0.03 -0.04 0.02 0.03 -0.01 -0.02 0.01 0.02 -0.02 -0.01 0.01 0.03 -0.02 0.02 -0.01 0.00 -0.01 -0.01 0.03 0.01 0.02 -0.02 0.00 0.02 -0.00 -0.01 -0.01 0.01 0.01 0.02 -0.04 -0.02 -0.01 0.04 -0.00 -0.04 0.01 -0.13 0.04 -0.04 0.13 -0.03 -0.03 0.40 0.02 0.11 -0.37 -0.00 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 0.03 -0.00 -0.01 -0.00 -0.01 -0.01 0.02 -0.00 -0.02 -0.01 0.01 0.02 -0.01 0.02 -0.01 0.04 -0.01 0.01 0.03 -0.01 -0.00 0.01 -0.04 -0.09 0.04 -0.52 0.09 -0.14 0.53 0.06 -0.00 0.10 0.01 -0.01 0.03 -0.03 0.04 0.01 0.01 0.05 -0.01 -0.02 0.05 -0.01 -0.00 -0.02 -0.05 0.03 0.02 0.01 0.02 -0.03 -0.01 -0.03 -0.00 0.03 -0.01 -0.04 -0.04 -0.01 0.05 0.00 -0.03 -0.03 0.01 -0.11 -0.16 0.15 0.14 -0.14 0.11 0.09 0.01 -0.03 0.16 0.00 -0.02 0.04 0.07 0.04 -0.15 -0.03 -0.00 -0.09 -0.03 0.06 -0.13 -0.03 -0.02 0.05 0.03 0.01 -0.07 -0.04 0.02 -0.01 0.03 -0.02 -0.04 0.00 -0.05 0.02 0.02 0.10 0.06 -0.02 0.01 0.01 -0.02 -0.03 -0.08 -0.08 0.03 0.00 0.10 -0.08 0.07 0.02 0.01 -0.17 -0.08 0.07 0.18 -0.06 0.03 -0.17 0.20 -0.13 0.14 0.21 -0.17 -0.02 0.15 -0.17 -0.05 -0.04 0.09 0.07 0.01 -0.10 -0.15 -0.03 0.01 -0.20 0.09 -0.22 0.14 0.05 -0.04 -0.03 0.28 -0.17 0.01 0.28 -0.18 -0.01 -0.04 -0.04 0.00 -0.01 0.01 -0.00 0.00 0.01 0.03 -0.37 -0.24 -0.03 0.41 -0.12 0.04 -0.31 -0.15 -0.03 0.35 -0.01 0.00 -0.01 0.01 0.02 -0.03 0.02 0.00 -0.06 0.30 0.02 0.01 -0.00 0.01 0.00 0.01 -0.01 -0.00 -0.05 -0.02 -0.01 0.03 0.00 -0.03 0.12 0.02 0.02 -0.00 -0.01 -0.01 0.03 0.03 0.01 0.05 -0.01 0.02 -0.12 0.02 0.05 -0.15 -0.04 -0.06 0.24 -0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 -0.02 -0.05 0.25 -0.04 0.00 -0.00 0.03 -0.01 0.01 -0.04 0.03 -0.02 0.03 0.02 -0.02 0.00 0.02 -0.01 -0.01 -0.01 0.01 0.05 -0.00 0.06 -0.01 0.00 -0.07 -0.03 0.01 -0.04 0.04 -0.03 0.23 -0.04 0.03 -0.02 0.01 0.03 -0.03 0.01 -0.02 0.02 0.00 0.08 0.00 0.03 0.04 0.02 0.03 0.17 -0.20 -0.09 0.11 0.22 -0.10 -0.10 0.04 0.08 -0.06 -0.09 -0.03 -0.05 0.04 -0.04 0.04 -0.03 0.08 -0.09 -0.01 0.06 -0.09 -0.01 -0.04 0.08 0.01 -0.13 0.02 0.01 0.01 -0.04 0.00 -0.12 0.08 0.01 0.06 -0.19 -0.04 0.15 -0.03 -0.06 -0.23 -0.02 0.06 0.18 -0.15 0.12 -0.19 -0.09 -0.15 0.04 0.16 0.07 0.07 0.01 -0.00 -0.01 -0.10 -0.02 0.05 0.02 0.00 0.07 -0.08 0.01 0.02 -0.04 0.04 0.02 0.04 -0.05 0.02 -0.03 0.02 0.02 0.03 -0.03 -0.02 0.00 0.01 0.30 0.09 -0.18 -0.30 -0.02 0.22 -0.22 -0.02 0.02 -0.08 0.03 -0.03 0.15 -0.16 -0.05 0.07 -0.02 -0.02 0.09 0.01 -0.01 -0.02 0.01 0.02 0.04 0.02 0.00 0.02 -0.03 -0.01 -0.04 -0.08 0.04 -0.02 -0.01 -0.10 0.00 0.06 -0.01 -0.04 -0.01 0.01 -0.12 -0.07 0.05 -0.09 0.16 -0.14 0.09 0.07 0.03 0.01 0.06 0.01 -0.01 0.07 -0.00 -0.15 0.04 0.02 -0.02 -0.00 -0.01 -0.14 -0.07 -0.00 0.05 0.05 0.02 -0.10 -0.08 -0.01 -0.02 -0.02 -0.01 -0.07 0.00 -0.01 0.01 0.05 0.01 0.08 -0.06 0.04 0.16 -0.14 -0.07 -0.09 0.02 0.00 0.09 0.00 0.02 0.11 0.03 0.03 0.19 -0.12 0.11 -0.07 0.06 -0.10 0.24 -0.08 0.17 -0.05 0.07 0.08 -0.03 -0.08 -0.08 -0.11 -0.09 0.01 0.08 -0.07 -0.04 -0.11 0.07 -0.02 -0.08 0.04 -0.01 0.22 0.08 -0.04 0.43 0.03 0.12 0.06 0.11 0.20 -0.05 -0.06 -0.33 0.00 0.01 -0.01 -0.00 -0.00 -0.01 0.10 0.10 0.09 0.12 -0.11 0.04 -0.00 -0.31 -0.07 -0.06 0.31 0.05 -0.03 -0.04 0.03 -0.04 0.04 -0.02 0.04 0.06 -0.24 0.01 0.01 -0.00 -0.03 0.02 0.00 -0.04 -0.00 0.07 -0.03 -0.02 -0.02 -0.04 0.04 -0.25 0.04 0.02 -0.10 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.03 -0.04 0.18 0.03 -0.03 0.20 -0.08 0.01 -0.11 0.05 0.01 0.00 -0.03 -0.02 0.03 0.01 -0.00 -0.01 -0.21 -0.05 0.17 0.03 -0.01 0.06 0.02 0.02 -0.05 0.04 -0.04 0.01 0.03 0.02 -0.02 0.01 0.01 0.01 0.05 -0.03 0.17 0.05 -0.03 0.14 -0.04 -0.00 0.09 -0.05 -0.01 -0.02 -0.44 -0.10 0.33 0.09 -0.05 -0.05 0.08 0.02 0.01 0.01 0.02 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.00 -0.02 0.01 -0.00 0.00 -0.02 0.01 0.03 0.01 0.01 -0.03 0.00 -0.04 -0.11 0.03 -0.08 0.09 0.01 -0.04 0.02 0.04 -0.06 0.01 0.00 -0.11 -0.05 0.01 0.05 0.02 -0.02 0.00 -0.06 0.01 0.06 -0.00 0.04 -0.02 -0.01 0.02 0.04 0.01 -0.00 0.02 -0.01 -0.00 0.02 0.01 -0.02 0.01 -0.00 -0.03 -0.02 -0.01 -0.01 0.07 0.09 0.04 0.01 0.03 0.01 -0.04 -0.08 -0.02 -0.02 0.01 -0.03 0.01 0.19 0.29 0.08 -0.09 -0.27 -0.01 -0.10 -0.10 0.14 0.06 -0.09 0.04 0.06 0.07 0.03 0.01 -0.04 0.00 0.01 -0.03 0.06 0.03 -0.02 0.06 -0.08 -0.17 -0.04 0.01 -0.02 -0.01 -0.41 -0.49 0.28 0.19 0.13 0.06 0.03 0.21 -0.01 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.04 0.03 0.00 -0.01 -0.04 0.01 0.03 -0.00 -0.00 -0.01 0.01 -0.04 -0.04 0.11 -0.10 0.02 -0.07 -0.03 0.08 0.03 -0.06 0.01 0.01 -0.13 -0.04 0.02 0.02 0.03 -0.00 0.01 -0.06 -0.02 0.03 0.01 0.01 -0.01 -0.02 0.00 0.05 -0.01 -0.00 -0.01 -0.02 -0.00 0.04 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.02 -0.01 0.08 0.07 0.03 0.01 0.03 -0.01 -0.01 -0.08 -0.02 -0.02 0.01 -0.02 -0.02 -0.20 -0.14 0.12 0.31 0.16 0.00 -0.03 -0.01 0.14 -0.01 -0.18 0.04 0.05 0.07 0.06 0.00 -0.01 -0.03 -0.01 -0.01 0.04 0.02 0.07 0.07 -0.13 0.24 -0.03 0.02 -0.01 0.06 0.15 0.15 0.24 -0.38 -0.51 0.06 0.02 0.19 0.00 0.05 0.00 0.01 0.03 0.01 -0.00 -0.15 0.16 0.01 -0.05 -0.20 0.03 0.05 -0.02 -0.04 0.02 0.03 0.04 0.04 -0.05 0.05 -0.04 0.04 -0.00 0.43 0.08 -0.01 -0.09 -0.01 0.03 0.02 0.00 -0.03 0.04 0.03 0.07 0.01 -0.01 -0.05 0.09 -0.08 0.01 -0.16 -0.07 0.18 -0.03 0.00 -0.24 -0.07 0.02 0.16 -0.14 0.01 -0.19 -0.15 -0.02 0.03 -0.11 0.00 -0.04 -0.00 0.00 0.07 -0.06 -0.01 0.03 0.01 0.00 0.04 0.02 0.02 -0.03 0.08 0.01 -0.03 -0.08 -0.01 -0.06 0.02 -0.02 -0.06 -0.02 0.04 -0.04 -0.00 0.00 0.32 0.03 0.15 -0.37 -0.04 0.16 -0.13 0.00 -0.00 0.06 0.01 0.07 0.08 0.09 0.00 -0.12 -0.05 -0.06 -0.10 0.05 0.09 -0.04 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.01 0.01 0.07 0.03 0.03 -0.08 -0.03 -0.01 -0.06 -0.01 -0.02 0.06 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.05 -0.05 0.02 -0.00 -0.00 0.01 0.01 -0.01 -0.02 0.01 -0.07 -0.01 -0.01 0.03 0.01 -0.05 0.36 0.02 -0.04 0.11 0.04 -0.00 -0.08 -0.01 0.02 -0.07 0.03 -0.02 -0.06 -0.01 0.00 -0.07 0.01 0.00 -0.06 -0.00 -0.01 -0.00 -0.02 -0.01 -0.02 0.00 0.01 0.01 -0.04 -0.01 0.04 0.00 -0.01 -0.01 -0.01 -0.00 0.01 0.01 0.01 0.01 -0.01 0.00 0.01 -0.00 -0.01 -0.01 0.05 0.09 -0.61 -0.04 0.13 -0.54 -0.02 0.01 -0.10 -0.06 0.05 -0.25 -0.10 -0.02 0.08 0.01 0.03 0.03 -0.01 0.01 0.01 -0.00 -0.00 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.00 0.01 0.01 -0.07 -0.01 -0.01 0.03 0.00 0.00 0.01 -0.02 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.02 0.00 0.01 -0.05 0.01 -0.00 0.03 0.01 -0.00 0.01 -0.02 0.02 0.00 0.01 -0.02 -0.04 -0.02 0.01 0.00 0.02 0.02 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.06 -0.00 0.01 -0.05 0.00 -0.03 0.25 0.10 -0.17 0.93 0.02 -0.00 0.01 -0.04 0.01 0.01 0.04 0.06 0.06 -0.00 -0.04 0.01 0.02 0.01 0.00 0.02 -0.02 -0.01 -0.03 0.08 -0.03 -0.01 -0.06 -0.03 -0.06 -0.07 -0.01 -0.06 0.06 0.01 0.03 0.02 -0.03 0.02 -0.02 0.01 0.10 -0.02 -0.06 -0.10 -0.00 0.00 -0.03 -0.05 0.01 0.05 0.05 -0.01 0.19 0.03 0.02 -0.04 -0.04 0.00 -0.04 0.04 0.02 -0.17 0.01 0.01 -0.11 -0.09 -0.01 -0.16 0.04 -0.00 -0.10 0.00 -0.01 0.16 0.01 0.04 0.00 -0.01 -0.01 0.12 0.06 0.03 0.04 -0.07 -0.09 0.23 -0.01 0.14 -0.01 0.08 0.06 0.01 0.05 0.08 -0.05 -0.04 -0.05 -0.03 -0.05 -0.05 -0.04 0.06 0.08 -0.28 -0.05 0.00 -0.13 -0.08 -0.01 0.02 0.03 0.11 0.26 0.02 -0.26 0.43 0.03 0.03 -0.08 -0.20 -0.22 -0.05 -0.20 -0.22 -0.05 0.01 0.04 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.04 0.01 -0.00 0.04 0.02 0.01 0.02 0.00 0.01 -0.02 -0.01 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.01 0.02 -0.02 0.01 -0.08 -0.01 0.00 0.01 -0.01 -0.01 0.03 0.01 0.01 -0.08 0.01 -0.00 -0.01 0.00 0.01 -0.02 0.01 -0.01 0.04 0.01 -0.01 0.06 -0.03 -0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.01 0.04 0.00 0.02 -0.11 -0.03 0.00 -0.03 0.02 0.02 0.04 -0.02 0.02 0.04 0.03 -0.03 -0.01 -0.04 -0.03 -0.01 -0.01 0.03 0.03 0.01 0.03 -0.17 0.01 0.03 -0.11 0.03 -0.13 0.91 -0.03 0.02 -0.06 -0.05 -0.00 -0.02 0.04 -0.11 -0.11 -0.07 -0.10 -0.10 -0.02 0.04 -0.05 -0.01 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.10 -0.02 0.01 -0.09 -0.06 -0.01 -0.04 0.00 -0.02 0.03 0.02 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.05 -0.01 0.06 0.03 0.00 -0.00 0.02 0.01 0.01 -0.01 -0.01 -0.06 -0.06 -0.01 0.01 0.01 0.03 -0.11 0.00 -0.06 0.25 0.05 -0.01 0.09 0.04 0.01 0.08 0.03 0.02 -0.19 0.02 0.04 -0.18 0.04 0.01 -0.05 -0.00 -0.01 -0.01 -0.03 -0.02 0.04 -0.02 0.04 -0.07 0.00 -0.00 0.02 0.02 -0.00 0.02 -0.02 -0.00 0.02 0.04 -0.02 0.00 -0.02 -0.02 0.01 0.01 0.01 0.00 0.09 -0.04 0.40 0.05 -0.06 0.40 0.04 -0.10 0.63 -0.09 0.02 -0.01 -0.03 -0.01 0.05 0.05 -0.03 -0.03 -0.04 -0.03 -0.02 0.01 0.04 -0.04 -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 -0.01 -0.00 -0.01 0.01 0.00 -0.01 -0.01 0.02 -0.03 0.03 -0.02 0.01 0.01 -0.01 0.01 -0.00 0.01 -0.02 -0.03 -0.05 0.05 -0.01 -0.06 -0.01 0.01 -0.02 0.04 0.01 -0.00 -0.03 -0.01 -0.04 -0.02 0.05 0.01 -0.03 -0.03 -0.01 -0.02 0.01 0.01 -0.03 -0.04 0.02 0.04 0.00 0.01 -0.02 0.08 0.11 0.02 0.00 0.03 -0.04 -0.02 0.12 0.07 -0.00 0.03 -0.03 -0.07 -0.09 0.01 -0.05 -0.08 -0.01 0.05 0.01 0.05 0.03 0.03 0.06 -0.07 -0.07 -0.06 0.03 -0.04 -0.08 -0.00 0.01 0.09 -0.11 0.61 -0.01 0.04 -0.34 0.13 0.01 -0.00 -0.02 0.28 0.31 0.08 0.26 0.28 0.08 0.05 0.14 -0.01 0.00 -0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.00 -0.02 -0.02 -0.02 -0.01 -0.00 -0.02 0.01 0.00 -0.08 -0.08 0.08 -0.07 0.06 -0.05 -0.02 0.02 0.01 0.08 0.02 -0.02 0.08 -0.02 0.04 0.10 -0.11 -0.00 -0.12 0.06 0.02 0.10 0.03 0.02 -0.06 -0.05 -0.09 -0.02 0.12 0.01 -0.01 -0.02 -0.02 -0.02 -0.01 0.04 -0.03 -0.10 0.02 0.05 0.00 0.02 -0.12 -0.05 -0.07 -0.03 -0.02 0.02 -0.13 0.10 -0.11 0.11 -0.00 0.05 -0.00 0.02 0.03 -0.06 -0.00 0.05 0.10 0.05 -0.06 0.01 -0.10 0.08 0.30 0.05 -0.00 -0.04 0.11 -0.04 -0.16 0.06 -0.05 0.11 -0.06 -0.39 -0.11 0.02 0.35 0.20 0.02 -0.00 0.00 -0.15 -0.20 -0.16 -0.18 -0.13 0.28 -0.03 -0.21 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.02 0.03 -0.22 -0.01 0.00 -0.01 -0.02 0.03 -0.15 0.00 0.02 -0.20 -0.01 -0.01 0.02 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 0.01 -0.02 -0.00 -0.00 -0.00 0.02 0.01 0.01 0.04 -0.09 0.70 0.01 -0.01 0.01 -0.01 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 -0.03 -0.01 -0.01 0.00 -0.01 -0.05 0.01 0.02 -0.09 -0.04 0.07 -0.47 0.05 -0.08 0.36 -0.02 -0.00 0.00 0.01 0.04 0.05 0.02 0.04 0.04 -0.03 0.03 0.04 0.00 -0.00 0.00 0.01 -0.02 -0.00 0.01 -0.03 0.01 0.00 0.03 0.03 0.01 0.01 0.00 0.01 -0.01 -0.00 -0.02 -0.03 0.03 -0.05 0.04 -0.03 0.04 0.00 -0.04 -0.02 -0.03 -0.00 0.03 -0.01 -0.07 -0.05 0.05 -0.01 0.09 0.06 -0.05 -0.08 -0.01 -0.01 0.04 0.03 0.08 0.00 -0.07 -0.00 -0.03 0.01 0.01 0.00 0.00 -0.03 -0.01 0.07 -0.01 -0.03 -0.00 -0.01 -0.07 -0.08 -0.06 0.05 -0.01 0.01 0.01 -0.03 0.24 -0.07 0.00 -0.03 -0.06 0.02 -0.02 -0.01 -0.01 0.01 -0.04 0.11 -0.04 0.04 -0.02 0.07 0.18 0.04 0.04 0.02 -0.07 0.03 0.06 -0.03 0.04 -0.09 -0.01 0.25 0.09 0.07 -0.21 -0.13 -0.01 -0.00 -0.19 -0.26 -0.34 -0.07 -0.31 -0.32 0.15 -0.33 -0.28 -0.00 0.01 -0.00 -0.01 0.02 0.00 -0.01 0.04 -0.01 0.00 -0.03 -0.03 -0.01 -0.01 -0.00 -0.01 0.01 0.00 0.03 0.04 -0.02 0.03 -0.02 0.03 -0.04 -0.00 0.05 0.03 0.04 0.01 -0.01 0.02 -0.05 0.04 -0.06 -0.02 -0.10 -0.02 -0.03 0.07 0.02 0.00 -0.04 -0.05 -0.08 -0.01 0.08 0.01 0.04 0.00 -0.01 -0.01 -0.03 0.02 0.03 -0.09 0.01 0.03 0.00 0.01 0.05 -0.06 -0.07 -0.07 0.00 0.01 0.02 -0.01 0.18 0.07 0.00 0.03 0.02 -0.03 -0.02 0.04 0.00 -0.04 -0.01 -0.01 0.08 0.02 0.10 -0.02 -0.14 0.04 0.07 -0.01 0.08 -0.02 -0.04 0.04 0.01 0.11 -0.05 0.10 -0.14 0.01 -0.11 0.11 0.01 0.00 0.02 -0.33 -0.36 0.08 -0.30 -0.39 -0.18 -0.35 -0.33 -0.05 -0.11 -0.02 0.05 -0.09 -0.03 -0.01 0.15 -0.07 0.01 -0.11 -0.11 -0.01 -0.03 0.00 -0.02 0.02 0.02 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.14 -0.07 0.23 0.01 -0.05 -0.01 0.01 0.03 0.01 -0.03 0.05 0.01 -0.05 -0.04 0.00 0.02 -0.03 0.02 -0.05 0.34 -0.15 0.29 -0.11 -0.06 -0.15 -0.11 -0.03 0.22 0.33 0.12 -0.18 0.28 0.15 0.05 -0.01 0.02 -0.00 0.02 0.01 -0.00 -0.04 -0.01 0.00 0.02 -0.02 0.07 -0.00 0.03 -0.00 -0.03 -0.03 -0.01 -0.03 -0.03 0.01 0.02 0.02 -0.01 0.01 0.03 0.01 0.01 0.01 0.22 -0.17 -0.05 -0.01 -0.16 -0.11 -0.05 0.04 0.02 -0.08 -0.02 0.03 0.10 0.01 0.01 -0.01 -0.10 -0.12 -0.03 -0.10 -0.11 -0.00 -0.11 -0.15 0.02 0.04 0.00 -0.02 0.03 0.00 -0.01 0.14 -0.06 0.01 -0.11 -0.12 -0.00 -0.02 0.01 -0.01 0.02 0.01 -0.01 -0.02 -0.01 -0.02 0.00 -0.03 -0.11 -0.05 0.25 -0.02 -0.01 0.00 0.01 0.00 -0.03 -0.08 0.04 0.01 0.08 0.03 -0.03 -0.08 -0.01 0.01 0.04 -0.06 -0.20 -0.04 -0.07 -0.03 0.12 0.12 -0.00 -0.03 -0.16 0.05 0.13 -0.06 0.05 0.02 0.00 0.02 -0.02 -0.10 -0.09 0.02 0.01 -0.00 0.05 -0.03 0.12 -0.01 0.00 -0.01 -0.02 0.10 0.09 -0.00 0.08 0.11 -0.04 -0.02 -0.10 -0.00 -0.09 -0.05 0.07 -0.03 -0.03 0.05 -0.01 -0.03 0.19 0.09 0.01 -0.11 0.02 0.09 0.07 0.04 -0.09 -0.04 -0.01 0.01 -0.08 0.26 0.27 -0.01 0.24 0.29 0.10 0.28 0.38 -0.02 -0.03 -0.00 0.01 -0.02 -0.00 0.00 -0.05 0.03 -0.01 0.04 0.05 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.02 -0.01 0.03 0.02 -0.10 0.04 0.02 0.01 0.03 0.02 -0.05 0.05 -0.06 -0.02 -0.09 0.01 -0.03 0.06 0.01 -0.01 -0.04 0.04 0.07 0.05 0.06 0.02 -0.07 -0.07 -0.00 0.05 0.12 -0.01 -0.08 0.03 -0.01 -0.00 -0.00 -0.01 -0.01 -0.17 -0.19 -0.06 -0.01 -0.00 0.00 0.01 0.20 0.03 -0.00 0.01 0.02 0.13 0.15 0.03 0.14 0.13 -0.01 -0.09 -0.08 0.01 -0.06 -0.11 -0.04 -0.02 -0.01 0.01 0.03 0.01 -0.12 -0.05 0.01 0.10 -0.06 0.07 -0.15 0.05 -0.08 0.06 0.01 -0.01 0.04 0.26 0.30 0.08 0.28 0.29 0.00 0.33 0.42 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -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 -0.03 -0.00 0.00 0.00 0.01 -0.02 0.11 -0.00 -0.00 0.01 -0.01 0.03 -0.18 -0.00 0.01 -0.05 0.00 -0.01 0.05 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.14 0.94 -0.00 -0.03 0.18 0.01 -0.01 0.04 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 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 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 -0.00 0.01 0.00 -0.01 0.04 -0.02 0.03 -0.16 -0.00 0.00 -0.02 -0.00 -0.00 0.05 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.04 -0.27 0.02 -0.19 0.92 0.00 0.00 -0.06 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 -0.00 0.01 0.01 0.00 0.02 -0.02 -0.01 -0.00 0.07 -0.04 0.01 -0.05 -0.07 0.03 0.01 0.01 0.03 -0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 0.21 -0.01 0.15 0.06 0.04 0.00 0.01 -0.17 -0.02 0.12 -0.20 -0.03 0.02 0.25 0.04 -0.06 0.00 -0.01 0.14 0.01 -0.01 -0.10 0.01 0.00 -0.17 0.03 0.04 -0.04 -0.07 -0.00 -0.15 0.10 0.02 0.01 -0.01 0.06 -0.07 0.00 -0.00 0.03 0.02 -0.01 -0.23 0.03 0.01 -0.25 -0.00 -0.10 0.05 -0.01 0.01 0.04 0.01 -0.01 0.09 -0.10 0.07 0.06 0.09 -0.08 -0.10 0.00 0.01 -0.09 0.00 0.03 -0.23 0.09 -0.11 0.10 -0.22 -0.04 0.12 0.19 0.04 -0.42 -0.04 0.00 0.22 -0.03 0.03 0.18 0.03 -0.07 -0.10 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.01 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 0.04 0.04 -0.00 -0.04 -0.04 -0.01 -0.08 -0.09 0.01 0.08 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 0.04 0.46 0.52 -0.05 -0.46 -0.52 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.00 0.06 -0.04 0.01 -0.04 -0.06 0.03 0.01 0.00 0.03 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.01 0.26 -0.01 0.14 -0.04 0.05 0.01 -0.02 0.16 0.02 0.05 0.03 0.00 -0.06 -0.26 -0.03 0.10 0.00 0.00 0.08 0.00 -0.00 -0.11 0.21 0.03 -0.08 -0.21 -0.03 -0.04 0.06 0.01 -0.03 -0.06 -0.01 0.02 -0.01 0.06 0.08 -0.00 -0.00 -0.06 0.02 0.01 0.22 -0.03 -0.01 -0.25 -0.00 -0.10 -0.04 0.01 -0.00 -0.03 -0.01 0.00 -0.08 0.08 -0.07 -0.06 -0.08 0.08 0.08 -0.00 -0.01 -0.20 0.15 0.07 -0.20 -0.16 -0.05 0.17 0.09 -0.01 -0.12 -0.22 -0.05 -0.42 -0.04 -0.00 -0.19 0.04 -0.02 -0.16 -0.05 0.05 0.08 -0.01 0.00 -0.01 -0.02 -0.00 -0.03 0.03 0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.01 0.01 -0.02 0.02 0.08 -0.01 0.03 0.02 -0.22 -0.03 0.04 -0.06 -0.02 -0.16 0.31 0.05 -0.04 0.12 0.01 0.05 0.01 0.02 -0.03 0.01 0.01 -0.02 0.15 0.02 0.08 -0.27 -0.06 0.01 0.12 0.02 0.15 -0.16 -0.04 0.01 0.01 -0.00 -0.10 0.02 -0.04 0.13 -0.08 -0.02 -0.18 0.06 0.04 -0.05 -0.00 -0.02 0.02 0.02 -0.01 0.02 0.02 -0.01 0.09 -0.08 0.06 0.03 0.05 -0.06 -0.04 0.01 0.00 -0.10 0.11 0.02 0.19 -0.34 -0.04 -0.44 0.21 0.06 -0.08 0.15 0.04 -0.09 -0.01 0.00 0.16 -0.04 0.05 0.11 0.04 -0.03 -0.05 0.05 -0.07 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -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 0.05 0.05 0.01 0.05 0.05 -0.01 -0.09 -0.10 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.26 -0.30 -0.04 -0.27 -0.31 0.06 0.51 0.62 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 -0.07 -0.15 0.14 0.10 -0.15 0.13 -0.01 -0.00 -0.01 -0.02 -0.03 -0.00 -0.02 0.03 -0.02 0.09 0.06 0.01 -0.04 -0.09 -0.02 0.01 0.00 -0.00 0.02 0.00 -0.00 -0.02 -0.08 -0.01 -0.02 0.07 0.01 -0.05 -0.07 -0.01 -0.04 0.06 0.01 -0.00 -0.00 0.01 -0.03 0.27 -0.23 0.07 0.01 -0.01 -0.00 -0.00 0.10 0.00 0.00 -0.00 0.01 0.18 -0.16 -0.05 0.19 -0.16 0.15 -0.06 0.06 -0.13 -0.06 0.08 0.00 0.01 -0.04 -0.05 -0.10 -0.02 -0.04 0.08 0.02 0.12 0.07 0.01 -0.02 -0.11 -0.10 0.01 0.00 -0.00 0.03 -0.16 0.07 -0.00 -0.16 0.07 -0.03 0.55 -0.32 0.02 0.03 0.00 0.02 -0.02 -0.01 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 0.05 -0.05 -0.03 0.05 -0.05 -0.01 -0.00 -0.02 -0.02 -0.15 -0.02 0.06 0.11 0.01 0.23 0.26 0.03 -0.24 -0.17 -0.01 0.09 0.02 -0.00 0.04 0.01 0.00 -0.06 -0.17 -0.03 -0.04 0.12 0.02 -0.15 -0.18 -0.02 -0.10 0.14 0.03 -0.01 0.00 0.06 -0.08 -0.11 0.03 0.18 -0.02 -0.01 -0.09 0.10 0.00 -0.01 0.00 -0.00 0.00 -0.06 0.07 0.02 -0.08 0.08 0.00 -0.03 0.03 0.07 0.07 -0.07 -0.01 -0.01 0.00 -0.18 -0.26 -0.05 -0.11 0.15 0.04 0.27 0.29 0.02 -0.24 -0.20 -0.00 0.01 0.00 -0.02 0.08 -0.02 -0.02 -0.03 0.10 -0.12 0.01 -0.13 0.17 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.22 0.07 0.06 -0.17 -0.13 -0.03 0.02 -0.01 0.02 0.03 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.06 -0.01 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 0.02 0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.06 0.83 0.14 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.18 -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 0.03 0.00 0.00 -0.04 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.02 -0.37 -0.08 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.06 0.03 0.04 -0.04 -0.05 -0.02 -0.24 0.11 0.06 -0.17 -0.19 -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 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.13 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.05 0.63 0.12 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 0.64 0.12 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.02 0.00 -0.01 0.01 -0.02 -0.00 -0.01 -0.02 -0.00 0.01 0.02 0.00 -0.03 0.04 0.01 0.01 0.00 0.00 0.02 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.01 -0.03 -0.00 -0.01 0.03 0.01 -0.01 -0.01 0.03 0.05 -0.00 -0.00 0.02 -0.01 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.02 0.03 -0.02 0.02 0.02 0.02 -0.02 -0.01 0.13 -0.12 0.01 -0.13 0.12 -0.10 -0.00 0.01 0.01 0.02 0.00 0.04 -0.03 -0.01 -0.01 0.02 0.00 -0.06 0.06 0.02 0.02 0.00 0.00 0.45 0.35 -0.35 0.51 -0.34 0.25 -0.11 -0.01 0.02 0.00 0.01 0.00 0.00 -0.01 -0.00 0.03 0.05 -0.03 0.04 -0.04 -0.06 0.02 0.08 -0.05 0.03 -0.05 -0.08 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.14 0.01 -0.11 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 0.02 0.01 -0.00 -0.01 -0.00 0.01 0.13 0.00 0.02 -0.01 0.18 0.03 0.01 -0.16 -0.03 -0.00 -0.18 -0.03 -0.04 0.18 0.03 -0.14 -0.04 0.27 -0.00 0.00 0.00 -0.02 -0.00 0.00 0.01 -0.01 -0.00 -0.03 -0.04 0.20 -0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.04 0.03 -0.01 0.03 -0.03 0.03 0.00 -0.00 0.31 0.40 0.06 0.40 -0.35 -0.08 -0.02 -0.02 -0.00 0.01 0.01 0.00 0.15 -0.01 0.09 -0.15 -0.10 0.10 -0.15 0.10 -0.07 0.03 0.00 -0.01 -0.00 -0.02 -0.00 -0.01 0.02 0.00 0.03 0.06 -0.03 0.04 -0.04 -0.06 0.02 0.13 -0.09 0.04 -0.09 -0.13 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.10 0.01 -0.02 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 -0.11 -0.01 0.02 0.03 -0.16 -0.03 0.00 0.15 0.03 0.02 0.19 0.03 0.05 -0.18 -0.04 -0.13 -0.03 0.14 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.10 -0.07 0.33 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.30 -0.38 -0.05 -0.40 0.33 0.09 -0.02 -0.00 0.01 0.00 -0.00 -0.00 -0.06 -0.07 0.31 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.01 0.05 -0.04 0.02 -0.03 -0.06 0.02 -0.08 0.06 0.01 0.05 0.09 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.02 -0.16 0.01 -0.00 -0.00 -0.01 -0.02 -0.00 -0.04 -0.00 0.00 -0.01 0.04 0.01 0.04 0.01 -0.00 -0.02 -0.00 0.03 0.02 -0.06 -0.01 0.02 0.05 0.01 0.01 0.09 0.01 0.03 -0.08 -0.02 0.03 -0.08 0.43 0.03 0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.00 -0.06 0.05 -0.27 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.20 -0.21 -0.02 -0.24 0.17 0.05 -0.08 -0.02 0.01 -0.05 0.07 0.02 0.35 0.14 -0.54 -0.08 -0.03 0.03 -0.06 0.02 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.01 0.01 0.01 -0.01 0.02 -0.02 0.01 0.01 -0.00 0.01 0.03 -0.05 -0.01 -0.06 -0.10 -0.01 0.03 0.06 0.01 -0.13 0.18 0.04 0.05 0.01 0.00 0.00 0.01 -0.00 -0.01 -0.02 -0.00 -0.00 0.01 0.00 -0.03 -0.04 -0.00 -0.02 0.03 0.01 0.01 0.01 -0.04 0.24 -0.00 -0.01 0.02 -0.04 -0.01 0.07 -0.08 -0.02 0.00 -0.00 0.02 0.02 -0.05 0.04 -0.01 0.07 -0.06 -0.10 0.03 -0.02 -0.09 -0.02 0.03 0.07 -0.00 -0.00 -0.07 -0.07 -0.01 -0.03 0.02 0.01 -0.00 0.06 0.01 -0.43 0.39 0.12 -0.05 -0.02 0.06 -0.47 -0.13 0.15 -0.39 0.10 -0.05 0.07 -0.03 0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.02 0.00 -0.02 0.02 -0.03 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.05 -0.05 -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 -0.43 -0.19 0.20 0.48 -0.19 0.12 -0.05 0.51 -0.43 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.04 0.07 0.01 0.01 0.04 0.00 -0.00 -0.08 -0.01 -0.11 -0.01 0.00 -0.07 0.03 0.01 -0.03 -0.06 -0.01 -0.03 0.01 0.00 0.03 0.02 0.00 0.09 0.05 0.00 -0.07 -0.02 -0.00 0.01 0.00 0.01 0.02 0.00 -0.01 0.23 0.04 -0.01 -0.01 -0.04 0.00 -0.01 -0.00 -0.00 -0.01 -0.03 0.02 0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.27 -0.14 -0.02 0.68 -0.27 -0.07 -0.42 -0.26 -0.02 -0.01 -0.08 -0.02 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.05 0.01 -0.00 0.01 0.04 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.09 0.01 -0.00 0.01 -0.03 -0.00 -0.01 -0.02 -0.00 0.07 0.04 0.00 0.03 -0.00 -0.00 -0.08 -0.04 -0.00 -0.19 -0.06 -0.01 0.06 0.00 -0.00 0.04 0.07 0.01 -0.05 0.03 0.01 -0.06 -0.01 0.00 0.02 -0.00 0.04 0.02 0.00 -0.00 -0.08 -0.03 0.00 -0.01 0.03 0.00 -0.03 -0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.42 0.24 0.03 0.67 -0.21 -0.06 0.36 0.17 0.00 -0.01 0.02 0.01 0.05 0.02 -0.07 -0.01 -0.00 0.00 -0.04 0.01 -0.00 -0.00 0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.02 -0.02 -0.04 0.03 -0.02 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.02 -0.01 -0.01 -0.00 0.00 0.01 0.02 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.02 -0.01 -0.00 -0.01 -0.00 -0.00 0.08 0.05 -0.05 0.00 0.01 -0.00 -0.07 0.04 0.03 0.00 0.00 -0.00 -0.11 -0.04 0.05 0.19 -0.05 0.03 -0.01 -0.02 0.02 -0.02 -0.07 0.06 -0.02 -0.00 0.00 0.06 0.04 0.00 -0.11 0.03 0.01 -0.01 -0.01 0.00 0.16 -0.12 -0.01 0.01 0.00 -0.00 0.25 0.09 -0.10 -0.58 0.15 -0.07 -0.06 0.48 -0.41 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 0.03 -0.01 -0.00 -0.02 0.03 0.01 0.01 0.02 0.00 0.00 -0.05 -0.01 -0.06 -0.01 0.00 -0.06 0.00 0.00 -0.07 0.11 0.02 0.04 -0.05 -0.01 -0.02 -0.04 -0.01 -0.09 -0.03 -0.00 0.09 -0.04 -0.01 0.01 -0.01 0.01 0.01 -0.00 -0.00 0.13 0.03 -0.00 -0.01 -0.02 -0.00 -0.01 -0.00 -0.00 0.01 -0.02 0.02 -0.03 0.02 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.02 0.00 -0.00 0.75 0.41 0.04 -0.33 0.09 0.03 -0.18 -0.13 -0.01 0.00 -0.05 -0.02 0.01 0.01 -0.02 -0.04 -0.01 0.01 0.05 -0.02 0.01 0.02 -0.05 0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.07 0.07 -0.04 0.05 -0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.02 0.01 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 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.13 -0.01 -0.01 0.02 0.02 -0.00 -0.11 0.04 0.00 0.00 0.00 -0.00 0.24 0.16 -0.17 0.12 -0.13 0.11 -0.01 0.08 -0.07 0.00 -0.04 0.04 -0.15 0.01 0.01 0.03 0.02 0.00 -0.01 -0.01 -0.00 -0.09 -0.05 -0.00 0.20 -0.17 -0.03 0.02 0.00 -0.01 -0.63 -0.18 0.21 -0.27 0.06 -0.02 -0.15 -0.24 0.22 0.01 0.01 0.00 0.00 -0.01 -0.00 -0.02 -0.02 0.00 -0.03 0.01 0.01 0.00 0.02 -0.02 0.00 -0.01 -0.03 -0.01 -0.02 0.02 -0.03 0.03 -0.02 -0.01 0.00 -0.04 -0.00 0.03 0.00 -0.02 0.00 -0.00 -0.07 -0.01 0.00 -0.00 0.05 0.01 0.14 0.10 0.01 -0.13 0.09 0.00 0.02 -0.06 -0.01 0.11 -0.02 -0.01 -0.03 -0.11 -0.01 -0.12 0.01 0.01 0.30 0.01 0.06 -0.10 0.00 0.02 -0.02 -0.02 -0.00 0.14 -0.09 -0.02 -0.08 -0.01 0.02 -0.04 0.08 -0.07 0.07 -0.08 0.06 0.05 -0.02 0.01 0.03 0.00 -0.01 -0.04 -0.01 0.01 0.11 -0.02 -0.02 0.05 0.01 0.01 -0.26 -0.09 0.00 -0.26 0.22 0.08 -0.55 -0.12 0.33 0.17 0.04 -0.05 -0.04 0.03 -0.02 -0.06 0.14 -0.11 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.02 0.01 -0.03 0.01 0.01 -0.00 0.02 -0.02 0.00 -0.01 -0.02 0.01 0.02 -0.02 0.03 -0.03 0.02 -0.10 0.00 -0.05 0.00 -0.03 -0.00 0.02 0.00 0.00 0.00 0.00 -0.00 0.04 -0.06 -0.01 -0.03 -0.03 -0.00 0.03 -0.03 -0.02 0.01 0.02 0.00 -0.01 0.01 0.00 0.01 0.04 0.00 0.02 -0.00 -0.00 0.28 0.01 0.06 0.11 -0.00 -0.02 -0.02 0.02 0.00 -0.17 0.11 0.02 -0.06 -0.01 0.02 0.04 -0.09 0.08 -0.07 0.08 -0.06 -0.05 0.02 -0.01 -0.04 -0.01 0.01 0.04 0.01 -0.02 -0.05 -0.01 0.00 0.01 0.00 -0.00 0.07 0.03 0.00 0.40 -0.30 -0.11 -0.55 -0.13 0.35 -0.19 -0.04 0.05 0.03 -0.03 0.03 0.06 -0.14 0.12 0.01 0.01 0.00 0.00 -0.01 -0.00 0.01 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.00 0.01 0.01 0.01 0.02 -0.02 0.02 -0.03 0.02 0.11 -0.00 0.03 0.01 0.00 0.00 0.02 0.00 0.00 -0.08 -0.02 0.00 0.09 -0.05 -0.01 0.17 0.21 0.03 -0.15 0.18 0.04 -0.06 -0.10 -0.01 0.20 -0.07 -0.02 0.05 -0.19 -0.03 -0.20 -0.02 0.00 -0.14 -0.01 -0.03 0.09 0.00 -0.02 -0.10 0.01 0.00 -0.15 0.10 0.02 0.02 0.00 -0.01 0.02 -0.08 0.07 -0.06 0.07 -0.05 -0.04 0.01 -0.00 -0.03 -0.00 0.01 0.04 0.01 -0.01 -0.09 -0.14 -0.04 0.03 0.00 0.02 -0.31 -0.13 0.00 0.43 -0.28 -0.10 0.30 0.08 -0.20 -0.11 -0.02 0.03 0.04 -0.03 0.02 0.06 -0.10 0.09 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 0.08 0.01 0.02 -0.01 0.03 0.00 0.01 0.03 0.00 -0.19 -0.03 0.00 0.02 -0.00 -0.00 0.27 -0.16 -0.04 -0.14 -0.25 -0.05 0.22 0.09 0.01 -0.08 0.06 0.02 -0.24 -0.01 0.00 0.06 0.25 0.05 -0.03 0.00 -0.01 0.01 0.05 -0.05 0.05 0.02 -0.00 -0.04 -0.01 0.01 -0.01 0.00 -0.00 0.05 -0.04 0.03 -0.04 -0.01 0.02 -0.05 -0.02 0.02 0.04 -0.02 0.02 0.00 0.04 -0.03 -0.11 -0.16 0.00 -0.11 0.10 -0.01 -0.61 -0.21 0.00 0.19 -0.12 -0.04 0.09 0.01 -0.07 0.02 0.01 -0.01 -0.05 0.01 -0.01 0.01 -0.04 0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.03 -0.01 0.04 0.01 -0.00 0.01 0.01 -0.01 -0.05 0.03 0.01 0.03 0.06 0.01 -0.05 -0.02 -0.00 0.02 -0.01 -0.00 0.05 0.00 -0.00 -0.01 -0.05 -0.01 0.00 -0.00 0.00 -0.05 0.30 -0.24 -0.02 -0.01 -0.00 0.07 -0.03 0.03 0.00 -0.00 0.00 0.25 -0.12 0.08 -0.22 -0.15 0.16 -0.26 -0.13 0.14 0.30 -0.12 0.08 -0.03 0.23 -0.19 0.02 0.03 0.00 0.02 -0.02 0.00 0.16 0.06 -0.00 -0.16 0.13 0.03 -0.02 -0.00 0.01 0.32 0.12 -0.14 -0.29 0.11 -0.08 0.01 -0.11 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 0.01 -0.00 0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.10 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.08 0.97 0.19 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.00 0.04 0.01 -0.00 -0.01 -0.00 0.08 -0.01 -0.01 0.03 -0.01 -0.00 -0.02 0.21 0.04 0.02 0.09 0.02 0.16 -0.04 -0.01 -0.20 -0.04 -0.00 -0.17 -0.05 -0.00 0.17 -0.07 -0.02 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.08 -0.05 -0.00 -0.00 0.02 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.33 -0.40 -0.05 0.53 -0.38 -0.10 -0.21 -0.17 -0.01 -0.04 0.04 0.01 -0.02 -0.01 0.01 0.02 0.00 -0.01 0.02 -0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.01 0.01 0.01 0.02 0.01 -0.00 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.01 0.00 0.13 0.03 -0.07 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.20 -0.03 0.10 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.02 -0.00 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.77 0.16 -0.56 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 0.00 0.01 -0.03 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.02 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.12 -0.11 0.10 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.15 -0.01 -0.00 -0.06 0.15 -0.13 -0.07 0.06 -0.05 0.20 -0.05 0.02 -0.06 -0.10 0.09 -0.01 -0.01 -0.00 0.02 -0.01 -0.00 0.04 0.02 0.00 0.01 -0.01 -0.02 0.00 0.00 -0.00 -0.06 0.08 -0.07 -0.59 0.28 -0.19 -0.13 0.43 -0.37 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.03 -0.02 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.01 0.03 0.00 -0.01 -0.02 -0.01 -0.01 -0.00 -0.00 0.04 -0.03 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.00 0.01 0.01 0.00 0.00 -0.00 0.00 -0.18 0.08 -0.05 0.02 -0.02 -0.00 0.04 0.03 0.02 0.00 0.00 -0.00 0.00 -0.16 0.14 0.14 0.05 -0.06 0.18 0.07 -0.08 -0.00 -0.08 0.07 -0.10 0.07 -0.05 -0.06 -0.04 -0.00 -0.04 0.01 0.00 0.05 0.02 -0.00 -0.25 0.17 0.05 -0.01 -0.00 0.00 -0.57 -0.27 0.29 -0.20 -0.01 0.03 -0.08 -0.32 0.28 0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.01 0.00 -0.06 -0.00 0.00 -0.00 0.02 0.00 0.20 0.01 -0.01 0.26 -0.01 0.00 -0.06 -0.11 -0.01 -0.03 0.08 0.02 -0.16 0.16 0.03 -0.16 -0.15 -0.03 -0.01 0.01 -0.03 -0.03 0.01 -0.01 -0.03 0.01 0.00 0.01 -0.02 -0.00 -0.01 -0.00 0.01 -0.00 -0.02 0.02 0.02 0.01 -0.01 0.02 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.58 0.30 0.03 0.48 -0.13 -0.04 -0.11 -0.02 0.01 0.16 -0.09 -0.03 0.09 0.02 -0.05 -0.07 -0.04 0.04 -0.02 -0.00 0.01 -0.01 -0.05 0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.04 -0.08 -0.01 0.01 0.04 0.00 -0.03 -0.02 -0.00 -0.12 0.11 0.02 -0.01 0.01 0.00 -0.03 0.04 0.01 0.02 0.02 0.00 -0.04 0.01 0.00 0.02 -0.04 -0.01 0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.05 0.02 -0.00 -0.03 0.06 0.01 0.09 -0.11 -0.02 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.02 0.00 -0.00 0.03 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.02 -0.02 -0.11 -0.06 -0.01 0.06 -0.04 -0.01 0.25 0.12 0.00 0.75 -0.48 -0.15 -0.00 -0.00 0.00 -0.05 -0.04 0.04 -0.01 -0.01 0.01 -0.01 -0.06 0.05 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.02 -0.00 0.00 -0.00 -0.02 -0.00 -0.17 -0.06 -0.00 0.02 -0.04 -0.01 0.09 -0.15 -0.03 -0.01 0.21 0.04 0.06 0.11 0.02 -0.12 0.12 0.03 0.03 -0.13 -0.02 -0.01 -0.13 -0.03 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.13 0.05 0.00 -0.04 0.05 0.01 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.02 -0.00 0.00 -0.02 0.01 -0.01 0.01 -0.01 0.01 -0.21 -0.06 -0.00 0.30 -0.06 -0.02 0.65 0.32 0.01 -0.29 0.17 0.05 0.01 -0.00 -0.01 0.03 0.02 -0.02 0.04 -0.01 0.00 0.01 0.03 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.04 0.05 0.01 0.04 0.03 0.00 0.01 -0.00 0.00 -0.02 -0.09 -0.01 0.01 0.06 0.01 0.04 0.05 0.01 0.01 0.03 0.01 -0.01 -0.03 -0.00 -0.04 -0.05 -0.01 -0.00 -0.00 -0.00 0.03 -0.23 0.19 -0.03 -0.03 -0.00 -0.06 -0.05 -0.02 0.00 0.00 0.00 -0.13 0.14 -0.12 0.09 0.16 -0.14 -0.04 -0.16 0.15 0.08 -0.17 0.14 -0.03 0.31 -0.27 -0.07 -0.02 0.00 0.00 0.05 0.01 -0.23 -0.08 -0.00 -0.06 0.05 0.01 0.00 -0.00 -0.00 0.21 -0.08 0.05 -0.22 -0.07 0.08 0.03 -0.42 0.36 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.02 -0.00 -0.01 -0.03 -0.00 -0.13 -0.09 -0.01 0.00 -0.03 -0.00 0.11 0.22 0.03 -0.06 -0.14 -0.03 -0.15 -0.15 -0.02 -0.10 -0.07 -0.01 0.07 0.06 0.01 0.14 0.12 0.02 0.00 0.00 0.01 0.01 -0.05 0.04 0.08 0.08 0.01 0.00 0.06 0.00 -0.00 -0.00 -0.00 -0.01 0.04 -0.03 0.03 0.03 -0.03 -0.03 -0.04 0.04 0.00 -0.03 0.02 0.00 0.06 -0.05 0.22 0.10 0.00 0.08 -0.17 -0.04 0.72 0.29 0.01 -0.14 0.07 0.02 -0.00 0.00 0.00 0.07 0.00 -0.01 -0.02 -0.02 0.02 0.02 -0.07 0.06 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.02 0.00 -0.01 -0.02 -0.00 -0.09 -0.06 -0.01 -0.03 0.00 0.00 -0.15 0.12 0.03 0.11 -0.05 -0.01 0.21 0.03 -0.00 0.22 -0.10 -0.03 -0.21 0.05 0.01 -0.14 -0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.10 -0.01 -0.01 0.01 0.03 0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.00 0.00 0.01 0.01 -0.01 -0.22 -0.27 -0.03 -0.27 0.11 0.03 0.67 0.28 0.01 0.01 -0.02 -0.01 0.02 0.00 -0.01 0.03 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 0.01 -0.00 0.03 0.02 0.00 0.01 0.01 0.00 0.01 -0.03 -0.00 -0.01 0.01 0.00 -0.02 0.00 0.00 -0.01 0.01 0.00 0.02 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.27 -0.00 0.02 -0.02 -0.05 -0.00 0.04 -0.01 -0.00 0.00 0.00 -0.00 0.38 -0.06 0.02 0.37 0.06 -0.10 -0.34 -0.07 0.09 -0.35 0.06 -0.02 0.16 0.00 -0.02 0.01 0.02 0.00 0.01 0.01 0.00 -0.13 -0.05 -0.00 0.04 -0.02 0.00 -0.00 -0.00 0.00 0.24 0.20 -0.20 0.27 -0.20 0.15 0.18 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.09 -0.01 -0.17 -0.28 -0.02 0.03 -0.01 -0.00 -0.08 -0.04 0.00 -0.02 -0.05 -0.01 0.01 0.02 0.00 0.02 0.02 0.00 0.01 0.02 0.00 -0.01 -0.01 -0.00 -0.02 -0.02 -0.00 -0.00 0.00 -0.00 -0.04 -0.07 0.04 0.02 0.18 0.03 0.31 0.47 0.03 -0.00 0.00 0.00 0.00 0.05 -0.04 -0.01 0.01 -0.01 -0.01 -0.02 0.02 0.02 -0.01 0.01 -0.00 0.02 -0.02 -0.01 0.00 0.00 0.02 0.01 0.00 -0.53 -0.30 -0.01 0.24 -0.26 -0.08 0.00 0.00 -0.00 0.05 0.01 -0.01 -0.02 0.01 -0.00 -0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.07 -0.26 -0.04 0.04 0.08 0.01 0.03 -0.08 -0.01 0.06 -0.06 -0.01 -0.06 0.02 0.01 0.01 -0.00 -0.00 0.05 0.01 0.00 0.03 -0.02 -0.00 -0.04 0.00 0.00 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.09 0.49 0.07 -0.07 -0.12 -0.01 -0.00 -0.00 0.00 0.02 -0.02 0.01 0.03 0.00 -0.01 -0.01 0.00 -0.00 -0.02 0.00 -0.00 0.01 -0.00 0.00 -0.04 -0.05 -0.01 0.04 -0.02 -0.01 -0.26 -0.19 -0.01 -0.59 0.38 0.12 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.01 -0.07 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.57 -0.11 0.81 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.02 0.02 0.01 0.02 -0.02 -0.07 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.20 0.24 -0.20 -0.14 -0.22 0.21 0.85 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 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.05 -0.07 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.55 0.82 0.14 -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 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.04 -0.04 0.04 -0.02 -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 0.00 0.00 -0.00 0.00 -0.00 -0.41 0.49 -0.40 0.27 0.42 -0.40 -0.07 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 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 -0.03 -0.02 -0.04 0.04 -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 0.28 -0.35 0.28 0.28 0.45 -0.43 0.50 0.00 -0.05 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.08 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.42 0.89 0.17 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.07 -0.01 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 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.41 0.90 0.15 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.06 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.57 0.81 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 17 17 9 9 9 9 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 17 9 9 9 9 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 34.96885 34.96885 18.99840 18.99840 18.99840 18.99840 18.99840 18.99840 15.99491 15.99491 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 459.98162 1.0 1.0E-5 -5.7E-4 -1.0E-5 1.0 0.00104 5.7E-4 -0.00104 1.0 asymmetric 1 0.01891 0.00225 0.00211 0.39407 0.04693 0.04404 598177.6 19.34 26.88 31.55 54.50 57.77 69.85 97.90 114.03 122.65 148.39 164.71 176.20 179.45 222.13 248.86 285.95 287.67 300.78 305.68 325.11 343.71 348.77 387.63 430.89 488.89 506.26 539.56 564.31 591.60 599.04 606.35 656.41 711.11 730.89 748.99 755.25 768.41 778.95 802.34 836.96 857.38 871.04 886.38 896.56 919.08 963.94 991.62 1007.55 1033.09 1073.30 1086.32 1110.66 1120.06 1148.13 1161.21 1172.55 1258.49 1271.68 1287.01 1298.63 1320.10 1377.74 1430.89 1437.12 1482.17 1523.39 1531.14 1552.68 1557.61 1570.69 1619.67 1654.67 1690.29 1768.83 1775.14 1785.90 1804.04 1818.03 1837.12 1847.67 1858.83 1916.36 1920.47 1972.15 2045.53 2055.58 2132.54 2135.18 2145.98 2181.46 2256.44 2317.56 2329.81 2347.54 2384.55 2440.91 2475.17 4503.20 4595.77 4614.32 4616.07 4623.91 4684.22 4933.60 5166.04 0.227834 0.253694 0.254638 0.167378 -2469.508879 -2469.483019 -2469.482074 -2469.569335 159.195 94.603 183.656 0.000 0.000 0.000 0.889 2.981 44.267 0.889 2.981 37.221 157.418 88.641 102.168 1 0.593 1.987 7.423 2 0.593 1.986 6.770 3 0.593 1.985 6.451 4 0.594 1.982 5.367 5 0.594 1.981 5.252 6 0.595 1.978 4.876 7 0.598 1.969 4.209 8 0.600 1.963 3.909 9 0.601 1.959 3.766 10 0.605 1.947 3.394 11 0.607 1.937 3.192 12 0.610 1.930 3.061 13 0.610 1.928 3.026 14 0.620 1.898 2.617 15 0.626 1.876 2.403 16 0.637 1.842 2.145 17 0.638 1.840 2.134 18 0.642 1.827 2.052 19 0.643 1.822 2.022 20 0.650 1.801 1.911 21 0.657 1.781 1.811 22 0.659 1.775 1.785 23 0.674 1.729 1.600 24 0.692 1.675 1.420 25 0.720 1.596 1.213 26 0.728 1.571 1.158 27 0.746 1.523 1.059 28 0.760 1.487 0.992 29 0.775 1.446 0.922 30 0.780 1.435 0.904 31 0.784 1.424 0.887 32 0.814 1.347 0.777 33 0.850 1.263 0.673 34 0.863 1.232 0.638 35 0.876 1.204 0.609 36 0.880 1.195 0.599 37 0.889 1.175 0.578 38 0.896 1.159 0.562 39 0.913 1.123 0.529 40 0.938 1.071 0.482 41 0.954 1.040 0.457 42 0.964 1.020 0.440 43 0.976 0.998 0.423 0.102741e-76 -76.988256 -177.272010 0.642590e+28 27.807934 64.030134 0.871189e-93 -93.059887 -214.278310 1 0.154127e+02 1.187880 2.735195 2 0.110897e+02 1.044920 2.406016 3 0.944425e+01 0.975167 2.245406 4 0.546339e+01 0.737462 1.698069 5 0.515331e+01 0.712086 1.639639 6 0.425886e+01 0.629294 1.449002 7 0.303187e+01 0.481710 1.109179 8 0.259882e+01 0.414777 0.955059 9 0.241383e+01 0.382707 0.881217 10 0.198864e+01 0.298556 0.687451 11 0.178737e+01 0.252213 0.580743 12 0.166771e+01 0.222120 0.511449 13 0.163664e+01 0.213953 0.492645 14 0.131171e+01 0.117839 0.271334 15 0.116396e+01 0.065938 0.151828 16 0.100375e+01 0.001627 0.003747 17 0.997283e+00 -0.001181 -0.002720 18 0.950453e+00 -0.022069 -0.050817 19 0.933919e+00 -0.029691 -0.068366 20 0.873156e+00 -0.058908 -0.135641 21 0.821223e+00 -0.085539 -0.196961 22 0.808008e+00 -0.092584 -0.213183 23 0.717543e+00 -0.144152 -0.331923 24 0.635194e+00 -0.197093 -0.453824 25 0.546525e+00 -0.262390 -0.604174 26 0.523708e+00 -0.280911 -0.646822 27 0.483804e+00 -0.315330 -0.726075 28 0.457013e+00 -0.340072 -0.783044 29 0.429897e+00 -0.366636 -0.844210 30 0.422905e+00 -0.373758 -0.860609 31 0.416191e+00 -0.380707 -0.876611 32 0.373971e+00 -0.427162 -0.983578 33 0.334224e+00 -0.475962 -1.095942 34 0.321233e+00 -0.493180 -1.135589 35 0.309902e+00 -0.508775 -1.171498 36 0.306106e+00 -0.514129 -1.183825 37 0.298314e+00 -0.525326 -1.209608 38 0.292255e+00 -0.534238 -1.230128 39 0.279341e+00 -0.553865 -1.275320 40 0.261501e+00 -0.582526 -1.341316 41 0.251628e+00 -0.599241 -1.379803 42 0.245275e+00 -0.610347 -1.405376 43 0.238365e+00 -0.622758 -1.433953 0.544882e+12 11.736302 27.023834 1 0.159209e+02 1.201966 2.767630 2 0.116010e+02 1.064494 2.451088 3 0.995747e+01 0.998149 2.298323 4 0.598622e+01 0.777153 1.789460 5 0.567751e+01 0.754158 1.736513 6 0.478811e+01 0.680164 1.566137 7 0.357282e+01 0.553011 1.273356 8 0.314649e+01 0.497826 1.146286 9 0.296508e+01 0.472036 1.086902 10 0.255053e+01 0.406631 0.936303 11 0.235598e+01 0.372172 0.856958 12 0.224105e+01 0.350451 0.806943 13 0.221131e+01 0.344650 0.793586 14 0.190378e+01 0.279616 0.643840 15 0.176681e+01 0.247189 0.569175 16 0.162139e+01 0.209888 0.483286 17 0.161560e+01 0.208335 0.479709 18 0.157395e+01 0.196990 0.453586 19 0.155934e+01 0.192941 0.444264 20 0.150618e+01 0.177877 0.409578 21 0.146146e+01 0.164787 0.379437 22 0.145020e+01 0.161427 0.371700 23 0.137457e+01 0.138166 0.318139 24 0.130838e+01 0.116733 0.268787 25 0.124074e+01 0.093679 0.215705 26 0.122406e+01 0.087804 0.202177 27 0.119575e+01 0.077640 0.178773 28 0.117739e+01 0.070921 0.163302 29 0.115940e+01 0.064234 0.147905 30 0.115487e+01 0.062531 0.143984 31 0.115055e+01 0.060905 0.140240 32 0.112438e+01 0.050914 0.117234 33 0.110142e+01 0.041953 0.096600 34 0.109430e+01 0.039136 0.090113 35 0.108825e+01 0.036729 0.084572 36 0.108626e+01 0.035934 0.082740 37 0.108223e+01 0.034319 0.079023 38 0.107915e+01 0.033081 0.076172 39 0.107274e+01 0.030495 0.070217 40 0.106425e+01 0.027045 0.062274 41 0.105975e+01 0.025202 0.058030 42 0.105692e+01 0.024042 0.055359 43 0.105391e+01 0.022804 0.052508 0.100000e+01 0.000000 0.000000 0.387761e+09 8.588565 19.775901 0.304135e+08 7.483067 17.230399 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.1182 0.2835 1.9857 10.3151 -104.7568 -191.8108 -178.7945 4.7874 9.4557 -0.9427 53.6972 -33.3568 -20.3404 4.7874 9.4557 -0.9427 -585.6365 18.4519 13.4959 30.2605 -41.3108 132.3455 39.3157 -0.1289 7.7142 7.4380 -16541.0763 -2371.7845 -745.4588 -12.6233 497.0247 5.9607 -23.1705 54.7945 -25.6909 -4467.0648 -4015.3559 -525.9929 -107.0498 4.7461 23.0882 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2469.7367127 1.481E-9 5.268E-6 0.2278338 0.2536941 -2469.4830186 -2469.4820744 -2469.5693352 39.8966201,-24.7946346,-15.1019854,3.2374051,-7.2672522,0.8760456 C01 [X(C16H8Cl2F6N2O3)] 3.9830043 -0.1109516 0.7699281 -0.247504 -0.325955 0.0244432 -0.3960059 -0.8198995 0.1080331 0.036306 0.0872557 -0.0502551 -0.3576664 0.3727401 -0.1227865 0.4454988 -0.67472 0.1687607 -0.1451057 0.1821931 -0.0890131 -0.4799807 -0.1378624 -0.0270547 0.1334585 -0.9557697 -0.2948744 0.219053 -0.29969 -0.5654764 -0.4987537 0.1562445 -0.1449301 0.0127794 -0.6546663 0.3213538 0.1788889 0.3816817 -0.8514493 -0.453777 -0.1475776 -0.0533639 -0.1964842 -1.0200172 -0.1546817 -0.1147118 -0.3109503 -0.4143885 -0.5137209 0.1649313 -0.1619052 0.1781518 -0.6895206 0.2744725 -0.2630941 0.4173884 -0.6797904 -0.5076619 -0.372616 -0.3602861 -0.2978802 -0.8388611 -0.6122129 -0.3074268 -0.6384117 -0.7338222 -0.7041554 0.5063708 0.3694342 0.4101594 -0.8194775 -0.5292822 0.3172126 -0.5184381 -0.5958329 -2.2106367 -0.0477685 0.5502158 -0.0222638 -0.5039968 -0.0093132 0.503615 -0.0143373 -0.7399032 -1.0771583 0.385231 -0.0909183 -0.2137416 -1.9380663 0.2383633 -0.0107559 0.2452004 -0.5590502 -1.387526 -0.4452104 -0.015572 -0.0463614 -1.5059698 0.1725449 -0.2123878 0.1550782 -0.4886268 -2.7243221 -0.492621 0.0030994 -0.8280678 -1.0487464 0.0925262 0.039794 0.0889176 -0.3682757 -2.4904644 0.8881712 -0.2608012 0.9742863 -1.3175548 0.2249972 -0.2433233 0.2379294 -0.4355964 2.1787675 0.2835934 0.0145946 0.0523011 0.3190165 -0.0337876 0.0869009 -0.0280332 0.1680937 1.1588617 0.058465 -0.2059664 0.127177 -0.3018669 0.0507143 0.0087407 0.072159 0.001759 -0.6205725 -0.130936 0.0045479 -0.3973645 -0.3338031 0.0073817 0.0422527 0.0204444 -0.1689161 -0.7089411 0.0354811 -0.0355962 0.3013006 -0.282706 0.044486 -0.0802028 0.0465091 -0.1735698 0.5662077 0.3678328 0.0106959 0.5421526 1.2300481 -0.1212235 -0.0462337 -0.1456294 0.0108178 0.6803244 -0.3891664 0.1803325 -0.6079662 1.0174163 -0.3143563 0.2038074 -0.2935534 0.0813785 1.7131461 -0.0615708 -0.2741829 -0.2211199 1.8207966 0.0222271 -0.9571842 -0.0466591 2.0295731 -0.9988667 0.0119656 -0.0743874 0.0512708 -0.2971892 -0.1186021 -0.0816757 -0.1199225 -0.2034274 3.4440053 -0.5146396 0.2183534 1.116092 2.7257969 -0.3314341 0.0267839 -0.3805095 0.5701463 2.60328 -0.0108332 0.1952039 -0.8101244 2.3450581 -0.4333186 0.4207225 -0.3711704 0.5025449 1.074488 -0.0126423 0.1764983 0.0463026 1.6905765 -0.1191652 0.4551935 -0.0920279 1.1008985 0.9340929 0.4178022 0.4267082 -0.0446739 0.9367904 0.6608269 0.2273106 0.715583 0.7865202 1.1083607 -0.5270667 -0.3563577 -0.0654086 0.8780381 0.6392067 -0.1861068 0.5942155 0.6515728 -0.4118724 -0.2762732 -0.2594182 -0.0185612 -0.2075207 -0.0265362 -0.0605934 -0.0423971 -0.2165642 -0.4938581 0.2722154 0.2025005 0.0387339 -0.2056709 -0.0170066 0.0077081 0.0071387 -0.1637663 0.144095 -0.0192959 0.0073073 -0.0369876 0.1724518 0.2600092 -0.003443 0.2618701 0.0801129 0.0817462 0.0271264 -0.0034596 0.0457052 0.0694268 0.023571 -0.0213593 0.0183493 0.1905844 0.2254466 0.0212372 0.003046 0.0143739 0.1213012 0.020138 -0.0143252 0.0225133 0.1955871 0.6074818 -0.1379564 0.0404987 -0.3279509 0.3473568 -0.0154066 0.0656569 -0.0074496 0.3464244 0.2327976 0.0533463 -0.0157045 0.0430428 0.3304754 0.0064238 -0.0238644 -0.0187848 0.3515583 -0.0283705 0.0047198 0.0559155 -0.0194911 0.0521053 -0.0016989 -0.0525237 -0.0113722 0.0189106 0.0910227 0.0407194 0.0233353 0.0401151 0.1074982 -0.0838038 0.014949 -0.0922538 0.1319779 0.1004044 -0.0199173 -0.0265567 -0.0242908 0.1064895 -0.0910703 -0.0159638 -0.0956924 0.1271088 -0.0287195 0.0017153 -0.0174828 0.0018422 0.1453804 -0.0282621 -0.0146142 -0.0271441 0.1521549 436.8985128|0.0579755|341.2800155|7.3320552|2.4844508|203.8027582 0.000000904 0.000002235 -0.000004470 -0.000000253 -0.000002495 0.000005687 0.000003452 0.000001640 0.000003115 0.000003384 -0.000012649 0.000006996 0.000000153 -0.000003885 -0.000002808 -0.000000163 -0.000001199 0.000001425 0.000005512 0.000008804 0.000005587 0.000002058 -0.000002951 -0.000000260 0.000001613 -0.000004631 0.000010149 0.000001952 0.000006703 0.000005983 -0.000001276 -0.000003016 -0.000001557 -0.000010593 -0.000007371 -0.000000228 -0.000008578 0.000011132 -0.000010492 -0.000006407 0.000003663 -0.000001316 -0.000000595 0.000006951 0.000000754 0.000002457 0.000006921 -0.000001465 0.000002096 -0.000004278 0.000004756 -0.000000039 -0.000009326 -0.000002331 -0.000006725 0.000003194 -0.000001090 -0.000000897 0.000004777 -0.000019361 0.000018090 0.000001460 0.000000804 0.000008671 -0.000000909 0.000003269 0.000001415 -0.000001937 0.000002571 -0.000003441 0.000001316 0.000000391 -0.000012796 -0.000009889 -0.000010049 -0.000008331 0.000003302 0.000003916 0.000003897 0.000008468 0.000001969 0.000002761 -0.000002529 -0.000000933 -0.000003829 -0.000001344 -0.000001968 0.000000646 -0.000001335 -0.000003212 -0.000001356 0.000000639 0.000001140 0.000005066 -0.000000896 0.000000122 -0.000000461 -0.000000136 0.000005098 0.000001497 -0.000003706 -0.000000478 0.000000665 0.000002663 -0.000003479 -0.000000418 -0.000000595 0.000002339 -0.000000133 0.000001209 -0.000000576 453.0792191999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;8;12;13;9;10;11;30;31;32;33;34;35;36;37/rA:37nCl0Cl0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8659,-2.7816,.0732;-3.2375,2.5513,-.9871;-4.8589,1.2313,1.3052;-4.6765,-.8851,1.7484;-6.7297,-1.4559,-.0304;-6.9107,.6906,-.4954;5.8352,-2.0131,-1.426;5.5253,1.5921,1.6117;-4.3109,-.1856,-.3734;1.7735,2.3582,-.5862;3.5211,-1.3532,.0852;1.2775,.1317,-.2636;3.4873,.9076,-.2738;-.1242,.1251,-.308;-2.9234,-.0756,-.3142;-.7448,-1.1133,-.099;-.9035,1.2567,-.5678;-2.1262,-1.2071,-.1135;-2.288,1.1388,-.5777;-5.0353,-.0092,.7664;5.6062,-.2114,.0857;2.1086,1.1993,-.3874;4.1165,-.2879,-.0274;-6.5326,-.2014,.462;6.4205,-1.1193,-.5982;6.2697,.7023,.9083;7.7988,-1.1248,-.4923;7.6433,.7291,1.0607;8.4057,-.1938,.3485;-.1472,-2.0013,.0651;-.4453,2.2109,-.7687;1.739,-.7635,-.1011;4.06,1.7358,-.3862;-7.1339,-.0568,1.3607;8.3738,-1.8452,-1.06;8.0929,1.4547,1.7263;9.4841,-.188,.45; Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H8Cl2F6N2O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 453.0792191999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;8;12;13;9;10;11;30;31;32;33;34;35;36;37/rA:37nCl0Cl0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8659,-2.7816,.0732;-3.2375,2.5513,-.9871;-4.8589,1.2313,1.3052;-4.6765,-.8851,1.7484;-6.7297,-1.4559,-.0304;-6.9107,.6906,-.4954;5.8352,-2.0131,-1.426;5.5253,1.5921,1.6117;-4.3109,-.1856,-.3734;1.7735,2.3582,-.5862;3.5211,-1.3532,.0852;1.2775,.1317,-.2636;3.4873,.9076,-.2738;-.1242,.1251,-.308;-2.9234,-.0756,-.3142;-.7448,-1.1133,-.099;-.9035,1.2568,-.5678;-2.1262,-1.2071,-.1135;-2.288,1.1388,-.5777;-5.0353,-.0092,.7664;5.6062,-.2114,.0857;2.1086,1.1993,-.3874;4.1165,-.2879,-.0274;-6.5326,-.2014,.462;6.4205,-1.1193,-.5982;6.2697,.7023,.9083;7.7988,-1.1248,-.4923;7.6433,.7291,1.0607;8.4057,-.1938,.3485;-.1472,-2.0013,.0651;-.4453,2.2109,-.7687;1.739,-.7635,-.1011;4.06,1.7358,-.3862;-7.1339,-.0568,1.3607;8.3738,-1.8452,-1.06;8.0929,1.4547,1.7263;9.4841,-.188,.45; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Hexaflumuron CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 19 19 19 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 731 A 702 A 702 1142 731 115 115 3061.5655963290 37 37 37 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 -0.0419486091 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.449987 0.000000 4.646865 3.102585 0.000000 3.111491 4.621948 2.169966 0.000000 4.086209 5.400784 3.536192 2.775954 0.000000 5.360950 4.146799 2.782833 3.536862 2.203770 0.000000 8.862772 10.165646 11.504367 11.038367 12.654492 13.062688 0.000000 9.586907 9.190199 10.394977 10.499072 12.734653 12.645352 4.724529 0.000000 3.004415 3.003268 2.264034 2.263886 2.753526 2.746188 10.362976 10.190741 0.000000 6.955422 5.030738 6.988352 7.587649 9.336055 8.843325 6.025863 4.415140 6.598253 0.000000 6.544800 7.878652 8.853956 8.377672 10.251956 10.645916 2.841557 3.875824 7.931787 4.156881 0.000000 5.076353 5.173330 6.428573 6.366517 8.166458 8.210529 5.169500 4.867531 5.598515 2.303822 2.712947 0.000000 7.354849 6.959378 8.500410 8.599401 10.489611 10.402549 3.920543 2.859589 7.875045 2.266924 2.289362 2.341999 0.000000 4.013908 4.005054 5.122881 5.096337 6.797767 6.812586 6.429326 6.144399 4.198739 2.943775 3.953199 1.402437 3.695403 0.000000 2.734229 2.729829 2.841961 2.825436 4.058794 4.064257 9.039002 8.824423 1.393108 5.297056 6.582028 4.206359 6.485747 2.806414 0.000000 2.704089 4.520154 4.939139 4.350078 5.995110 6.436567 6.772540 7.039853 3.694995 4.316398 4.276574 2.380560 4.693076 1.400893 2.422717 0.000000 4.535461 2.701678 4.376512 4.918065 6.449162 6.034183 7.539174 6.796471 3.705188 2.894874 5.178354 2.472912 4.414453 1.398415 2.432967 2.421211 0.000000 1.749659 4.015430 3.927640 3.174042 4.611024 5.161268 8.109016 8.328028 2.425690 5.304971 5.652616 3.660611 6.000669 2.412552 1.398627 1.384619 2.787776 0.000000 4.015897 1.750532 3.188027 3.900222 5.173105 4.645089 8.754452 8.126841 2.426535 4.240633 6.355668 3.718299 5.787846 2.404656 1.395682 2.771758 1.389497 2.396836 0.000000 3.587903 3.586506 1.363937 1.363964 2.366143 2.366163 11.269039 10.714716 1.362007 7.334514 8.688068 6.397903 8.634651 5.029087 2.373253 4.514051 4.522657 3.266853 3.266853 0.000000 8.853435 9.327045 10.634230 10.437985 12.399065 12.562752 2.363058 2.363814 9.927735 4.663003 2.377297 4.356247 2.423031 5.753717 8.540037 6.417369 6.705127 7.798738 8.036212 10.665181 0.000000 6.387962 5.546935 7.170243 7.412396 9.235453 9.034257 5.028495 3.977942 6.567220 1.222708 2.955269 1.358584 1.413739 2.479038 5.191524 3.684206 3.018091 4.878423 4.401124 7.336730 3.800880 0.000000 7.415042 7.941178 9.200057 8.990317 10.908885 11.080333 2.808336 2.864545 8.435070 3.578189 1.225624 2.879456 1.373187 4.269920 7.048895 4.931359 5.279965 6.310519 6.584438 9.190373 1.495975 2.524397 0.000000 4.500311 4.531517 2.358967 2.359547 1.361995 1.362101 12.641555 12.244581 2.373594 8.754530 10.126411 7.850806 10.107825 6.462722 3.693824 5.885960 5.905305 4.556193 4.570943 1.539893 12.144578 8.795071 10.660604 0.000000 9.457904 10.339291 11.677900 11.344787 13.166764 13.453845 1.351544 3.610644 10.774265 5.804095 2.988035 5.303472 3.580105 6.668233 9.406287 7.182657 7.699847 8.560835 8.996480 11.590093 1.398282 4.900252 2.515091 13.028737 0.000000 9.812962 9.868988 11.148210 11.092488 13.210699 13.254854 3.607082 1.356700 10.694821 5.019041 3.529507 5.159473 3.030043 6.534033 9.306552 7.315302 7.344429 8.670610 8.696637 11.328247 1.396989 4.386325 2.547974 12.841828 2.368645 0.000000 10.807489 11.642968 13.000023 12.677190 14.539644 14.821086 2.348734 4.120367 12.146656 6.960213 4.322581 6.645159 4.771559 8.023094 10.774903 8.552667 9.022655 9.932544 10.338015 12.943888 2.444614 6.147425 3.804788 14.392764 1.382403 2.763752 0.000000 11.124030 11.220758 12.514686 12.444073 14.579024 14.636957 4.119745 2.352539 12.074601 6.310364 4.720200 6.529434 4.368681 7.910229 10.686109 8.665988 8.716565 10.028440 10.073834 12.703514 2.446385 5.740260 3.828403 14.218967 2.768333 1.382329 2.423401 0.000000 11.568210 12.036782 13.375263 13.175059 15.192716 15.365110 3.614708 3.616955 12.737114 7.167480 5.027286 7.161835 5.078549 8.561086 11.349127 9.207504 9.466049 10.590617 10.816149 13.448842 2.811916 6.491217 4.306752 14.938738 2.386199 2.383128 1.393559 1.392953 0.000000 2.828461 5.602076 5.847021 4.959186 6.605722 7.301010 6.165524 6.890730 4.563445 4.808293 3.725189 2.586110 4.667582 2.159022 3.399916 1.082842 3.404066 2.139823 3.854395 5.324824 6.025483 3.941790 4.596058 6.646013 6.659820 7.014077 8.013671 8.314976 8.746495 0.000000 5.611958 2.821369 4.974047 5.815867 7.313349 6.647359 7.597284 6.457275 4.565406 2.231149 5.400367 2.747051 4.172333 2.160120 3.402341 3.404253 1.077418 3.864910 2.140455 5.324867 6.573994 2.773283 5.253820 6.662518 7.632679 7.083652 8.897656 8.424203 9.239638 4.304327 0.000000 5.030754 6.044643 7.034841 6.677838 8.497237 8.779859 4.482885 4.776881 6.083487 3.159374 1.886378 1.020122 2.424613 2.074513 4.717653 2.508281 3.358840 3.890520 4.479056 6.871142 3.910899 2.017673 2.425718 8.309701 4.721268 4.867706 6.083204 6.199888 6.706162 2.262246 3.750131 0.000000 8.281755 7.367466 9.091917 9.367614 11.257535 11.020891 4.276324 2.481815 8.588619 2.378102 3.170962 3.214105 1.013272 4.484214 7.214887 5.593437 4.989912 6.855945 6.378874 9.332688 2.530807 2.023816 2.056043 10.801621 3.710597 2.761603 4.708851 3.993385 4.811305 5.645470 4.546364 3.422737 0.000000 5.224685 5.243681 2.614910 2.622048 2.013899 2.013375 13.408587 12.768547 3.315560 9.432127 10.809042 8.568887 10.789357 7.207866 4.531414 6.638307 6.652944 5.345409 5.354388 2.181591 12.804624 9.489842 11.337988 1.090942 13.736330 13.432625 15.085067 14.801086 15.573150 7.366988 7.376622 9.020169 11.470330 0.000000 11.335453 12.415968 13.789975 13.383506 15.143564 15.503664 2.570313 5.202568 12.811192 7.839428 5.010209 7.409383 5.663372 8.755734 11.459239 9.198243 9.794532 10.561817 11.081967 13.656900 3.411979 6.998116 4.649340 15.073739 2.134367 3.845913 1.082480 3.414319 2.170644 8.596409 9.711461 6.790461 5.646801 15.797001 0.000000 11.864847 11.702212 12.960554 12.981946 15.207446 15.186357 5.201883 2.573817 12.686715 6.789553 5.610618 7.222102 5.050873 8.568896 11.307679 9.382468 9.286383 10.719065 10.638125 13.244399 3.413329 6.351682 4.682282 14.773090 3.850405 2.135262 3.415045 1.082440 2.171156 9.088631 8.927273 6.973651 4.561320 15.305941 4.327975 0.000000 12.625053 13.092251 14.438403 14.237036 16.270390 16.445462 4.490486 4.493381 13.819525 8.185929 6.086735 8.243706 6.138880 9.643190 12.431501 10.285307 10.536858 11.668494 11.891070 14.523963 3.895034 7.551358 5.389735 16.016651 3.369215 3.366778 2.146073 2.145337 1.083118 9.808103 10.287445 7.785995 5.815564 16.643404 2.501784 2.502582 0.000000 C16H8Cl2F6N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 453.0792191999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;8;12;13;9;10;11;30;31;32;33;34;35;36;37/rA:37nCl0Cl0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9499,2.794,.0149;3.3349,-2.5549,-.9562;4.9597,-1.1912,1.308;4.7719,.9318,1.716;6.8175,1.4788,-.0791;7.0037,-.6747,-.5083;-5.7536,1.9731,-1.442;-5.4223,-1.5792,1.6552;4.4016,.1954,-.3925;-1.6754,-2.3707,-.5419;-3.4325,1.3461,.0724;-1.1854,-.1375,-.2587;-3.3927,-.9203,-.2484;.2162,-.1272,-.3078;3.0147,.082,-.3268;.8335,1.1165,-.1219;.9982,-1.2607,-.5511;2.2145,1.2143,-.1426;2.3823,-1.1386,-.5675;5.1304,.0405,.7477;-5.5139,.1979,.0992;-2.0135,-1.2096,-.3616;-4.0248,.2772,-.0201;6.626,.2322,.4351;-6.3333,1.0916,-.5973;-6.1718,-.7037,.9393;-7.7113,1.0946,-.4868;-7.5448,-.7322,1.0968;-8.3125,.1761,.3716;.2337,2.0053,.0291;.5423,-2.2196,-.7343;-1.6491,.7589,-.1098;-3.9631,-1.7521,-.3449;7.2307,.1048,1.3341;-8.2904,1.8035,-1.0647;-7.9899,-1.4479,1.776;-9.3905,.1686,.4767; 0.3940676 0.0469263 0.0440367 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= 702 RedAO= T EigKep= 1.04D-06 NBF= 702 NBsUse= 700 1.00D-06 EigRej= 4.27D-07 NBFU= 700 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= 682 682 682 682 682 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -2469.73671269372 -2469.73671269395 -0.000000000235 -2469.73671269 2 2.462285146874e+03 -1.195577031744e+04 3.962221634600e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323538758 LenY= 11323003666 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. PT557.300S 2024-08-23T22:21:13.000 -101.57112 -101.56960 -24.72392 -24.72350 -24.71699 -24.71693 -24.71518 -24.71158 -19.20764 -19.13923 -19.12238 -14.38254 -14.37378 -10.42807 -10.36788 -10.33952 -10.32874 -10.29215 -10.29109 -10.27415 -10.26514 -10.26425 -10.25579 -10.22367 -10.20665 -10.20446 -10.20041 -10.19790 -10.19731 -9.48578 -9.48427 -7.25065 -7.24913 -7.24053 -7.24000 -7.23905 -7.23849 -1.31098 -1.28470 -1.25452 -1.25189 -1.24067 -1.22789 -1.12684 -1.10101 -1.07861 -0.97738 -0.95526 -0.92201 -0.89692 -0.89314 -0.84203 -0.81509 -0.80153 -0.77814 -0.76612 -0.75757 -0.71449 -0.69173 -0.66641 -0.65431 -0.64681 -0.64453 -0.62550 -0.61060 -0.60862 -0.59825 -0.59054 -0.57810 -0.56969 -0.56930 -0.55695 -0.54691 -0.53562 -0.51465 -0.51356 -0.51056 -0.50104 -0.49110 -0.48800 -0.48671 -0.48521 -0.47442 -0.46860 -0.46712 -0.46335 -0.46106 -0.45913 -0.45558 -0.45357 -0.44391 -0.44343 -0.43487 -0.43080 -0.42880 -0.41407 -0.41211 -0.40805 -0.40230 -0.39067 -0.37982 -0.37949 -0.37336 -0.36658 -0.36316 -0.33643 -0.32963 -0.32010 -0.31486 -0.31185 -0.30400 -0.28398 -0.27221 -0.26702 -0.25127 -0.07498 -0.04455 -0.04318 -0.02906 -0.02242 -0.01028 -0.00316 0.00856 0.01209 0.01486 0.02095 0.02264 0.02819 0.03164 0.03386 0.03740 0.03960 0.04357 0.04485 0.04567 0.05491 0.05534 0.06349 0.06747 0.07175 0.07229 0.07620 0.07916 0.08465 0.08752 0.08986 0.09346 0.09452 0.09809 0.10001 0.10197 0.10453 0.10928 0.11089 0.11388 0.11788 0.12179 0.12421 0.12563 0.12679 0.13124 0.13404 0.13831 0.14145 0.14434 0.14832 0.15099 0.15220 0.15791 0.16031 0.16174 0.16248 0.16792 0.17078 0.17259 0.17496 0.17680 0.17833 0.18087 0.18393 0.18575 0.18764 0.19407 0.19815 0.20162 0.20218 0.20450 0.20627 0.20760 0.20965 0.21204 0.21579 0.21836 0.21957 0.22351 0.22717 0.22807 0.22923 0.23427 0.23771 0.23950 0.24255 0.24646 0.24853 0.24946 0.25475 0.25677 0.26211 0.26573 0.26858 0.26894 0.27178 0.27383 0.27613 0.27936 0.28352 0.28768 0.28957 0.29220 0.29357 0.29754 0.29903 0.30482 0.30663 0.31045 0.31314 0.31562 0.31793 0.32230 0.32718 0.32760 0.33300 0.33769 0.33898 0.34354 0.34679 0.35060 0.35150 0.35334 0.35577 0.35815 0.36210 0.36491 0.36680 0.37497 0.37584 0.37858 0.38102 0.38517 0.38812 0.39580 0.40017 0.40461 0.40850 0.41835 0.42071 0.42230 0.42295 0.43376 0.43548 0.44267 0.44835 0.45355 0.45966 0.46387 0.46612 0.47378 0.47500 0.47926 0.48423 0.48902 0.49524 0.49830 0.50279 0.50924 0.51622 0.52237 0.52368 0.53334 0.53499 0.54746 0.55100 0.56096 0.56332 0.56965 0.57767 0.58179 0.58581 0.59478 0.60265 0.60581 0.60848 0.61021 0.61562 0.62777 0.62800 0.63204 0.63525 0.64216 0.64756 0.65094 0.65471 0.66452 0.66809 0.67488 0.68090 0.69402 0.69563 0.69799 0.70561 0.70897 0.71181 0.71807 0.72059 0.72988 0.73394 0.74042 0.74129 0.74287 0.75342 0.75914 0.77926 0.79323 0.81164 0.81726 0.82229 0.83066 0.83300 0.84006 0.84150 0.85241 0.85559 0.85739 0.86551 0.87442 0.87496 0.88112 0.88762 0.89663 0.90836 0.91317 0.91509 0.92085 0.92406 0.92895 0.93652 0.94297 0.95151 0.95367 0.96475 0.97397 0.98740 0.98782 0.99851 1.00494 1.00701 1.01830 1.02092 1.02723 1.03218 1.04234 1.04874 1.05870 1.06647 1.07053 1.07752 1.08597 1.09117 1.09591 1.10985 1.12596 1.14270 1.14923 1.16113 1.16997 1.17874 1.18638 1.19452 1.19544 1.21381 1.21898 1.22857 1.23796 1.23884 1.25282 1.26272 1.26833 1.28213 1.28702 1.28968 1.30838 1.31432 1.32329 1.32913 1.33657 1.34802 1.35376 1.36764 1.37742 1.38420 1.40028 1.40705 1.41233 1.42487 1.42738 1.42992 1.43234 1.44541 1.44718 1.46482 1.46834 1.47144 1.48405 1.49108 1.49709 1.49854 1.50384 1.51349 1.52386 1.52894 1.53197 1.54147 1.54409 1.54896 1.55368 1.56377 1.57318 1.57870 1.58748 1.59273 1.59336 1.60713 1.61157 1.62012 1.62284 1.64104 1.64339 1.65675 1.66694 1.67872 1.68689 1.69467 1.71335 1.73223 1.73636 1.74413 1.75213 1.75722 1.77540 1.78513 1.80853 1.81157 1.82658 1.83361 1.84448 1.85160 1.85399 1.86894 1.87488 1.87891 1.89355 1.89868 1.90446 1.92368 1.93735 1.94317 1.95131 1.95746 1.96016 1.96732 1.97075 1.97924 1.98504 1.98623 1.99169 2.00526 2.03024 2.03766 2.04300 2.04750 2.05330 2.06575 2.08226 2.11463 2.14428 2.15580 2.15988 2.17046 2.20739 2.21053 2.21677 2.24020 2.24489 2.25575 2.26550 2.27970 2.28765 2.29464 2.30114 2.31327 2.31843 2.34396 2.36479 2.37028 2.41352 2.42803 2.42874 2.44202 2.44654 2.47464 2.48883 2.51652 2.53276 2.55762 2.56657 2.58725 2.61994 2.63537 2.65838 2.67503 2.68563 2.68941 2.69573 2.71489 2.72002 2.72724 2.73477 2.74641 2.75448 2.75713 2.76178 2.76472 2.76651 2.77948 2.78917 2.80158 2.81045 2.83010 2.84033 2.86124 2.86335 2.86648 2.87933 2.89043 2.90956 2.91063 2.92426 2.92991 2.94123 2.94852 2.95962 2.98379 3.04411 3.06200 3.07004 3.07400 3.07992 3.09992 3.12703 3.15280 3.16372 3.16792 3.18119 3.18269 3.19551 3.22928 3.25594 3.26873 3.31260 3.31471 3.33407 3.33974 3.34797 3.36049 3.37530 3.39278 3.45076 3.49488 3.51468 3.53098 3.57041 3.60051 3.61702 3.62533 3.66514 3.70866 3.72331 3.74555 3.74920 3.75282 3.76186 3.76586 3.77477 3.77672 3.77960 3.78194 3.80190 3.80717 3.81491 3.84816 3.85650 3.86815 3.88988 3.89613 3.90472 3.91444 3.95714 3.96303 3.97063 3.97208 3.98217 4.01109 4.02549 4.05095 4.08453 4.09418 4.09538 4.10378 4.11217 4.11937 4.15013 4.21278 4.25438 4.28099 4.65678 4.68631 4.79355 4.80957 4.82609 4.83661 4.86373 4.87948 4.88734 4.92563 4.94418 5.05131 5.06952 5.16458 5.18133 5.26981 5.33075 5.38044 5.74876 5.76938 5.84253 6.30375 6.30931 6.33704 6.33763 6.33976 6.36300 6.36748 6.39450 6.40894 6.45806 6.46651 6.47322 6.51012 6.61713 6.65464 6.70773 6.77093 6.78645 9.80129 9.81080 23.47648 23.50554 23.55335 23.63624 23.83006 23.84403 23.84777 23.85628 23.91363 23.94519 23.99114 24.03113 24.05336 24.06785 24.12258 24.16640 25.87484 25.88168 26.24909 26.25869 26.62809 26.76561 35.58455 35.64821 49.91815 49.99994 50.02444 66.74445 66.75812 66.78483 66.78729 66.79374 66.82723 215.79866 215.80977 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl Cl F F F F F F O O O N N C C C C C C C C C C C C C C C C H H H H H H H H 0.374978 0.379548 -0.088400 -0.087387 -0.143172 -0.142991 -0.171830 -0.168319 0.045173 -0.425962 -0.368241 -0.302176 -0.228806 -0.445148 -2.895832 -0.396654 0.451002 1.177139 1.095404 -0.390862 2.268667 0.553395 -0.364753 0.353797 -1.042424 -1.237733 0.314770 0.314972 -0.392310 0.184473 0.207312 0.380978 0.387569 0.257911 0.178984 0.179064 0.187861 -0.00000 -10.1182 0.2835 1.9857 10.3151 -104.7568 -191.8108 -178.7945 4.7874 9.4557 -0.9427 53.6972 -33.3568 -20.3404 4.7874 9.4557 -0.9427 -585.6365 18.4519 13.4959 30.2605 -41.3108 132.3455 39.3157 -0.1289 7.7142 7.4380 -16541.0763 -2371.7845 -745.4588 -12.6233 497.0247 5.9607 -23.1705 54.7945 -25.6909 -4467.0648 -4015.3559 -525.9929 -107.0498 4.7461 23.0882 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction Hexaflumuron CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2469.7367127 RMSD=4.142e-10 Dipole=3.9830043,-0.1109516,0.7699282 Quadrupole=39.89662,-24.7946346,-15.1019854,3.2374049,-7.2672521,0.8760456 PG=C01 [X(C16H8Cl2F6N2O3)] 0 -2.865933518 -2.7816299835 0.0731903711 0 -3.2374888118 2.551297355 -0.9870891644 0 -4.8589218704 1.2312886067 1.3051946771 0 -4.6764682111 -0.8850775653 1.7484311916 0 -6.7297135819 -1.4558951533 -0.0304082257 0 -6.9106574102 0.6906407933 -0.49542786 0 5.8352345757 -2.0130608311 -1.4260441756 0 5.5252690783 1.5920936255 1.6117103683 0 -4.3108905104 -0.1856462052 -0.3734374372 0 1.7735367506 2.35824987 -0.5862371998 0 3.5210770053 -1.3532178358 0.0851574855 0 1.2775441647 0.1317008463 -0.2636411702 0 3.4872682841 0.9075718723 -0.2738220883 0 -0.1241758691 0.1250730858 -0.3079927191 0 -2.923398986 -0.0755974139 -0.3142313414 0 -0.7447913909 -1.113336668 -0.0989973334 0 -0.9035238895 1.2567495236 -0.5677799747 0 -2.1261568611 -1.2070865346 -0.1134939989 0 -2.2879699011 1.1387997681 -0.5776661945 0 -5.0353331302 -0.0092159234 0.7663515755 0 5.6061873981 -0.2113525896 0.0857190788 0 2.1086211157 1.1992945073 -0.3873513938 0 4.1164583469 -0.2878515213 -0.0273981351 0 -6.5325573757 -0.2014121354 0.4619644629 0 6.4204934074 -1.1192740626 -0.5982230712 0 6.2696548346 0.7023147474 0.9082767396 0 7.7988204368 -1.1248078035 -0.4922943024 0 7.6432930592 0.7290700449 1.0607086943 0 8.4057475217 -0.1937907152 0.3484520716 0 -0.1472426475 -2.0013422541 0.0651029288 0 -0.4452542091 2.2109267491 -0.7686888009 0 1.7389684585 -0.7634690648 -0.1011373539 0 4.0600153742 1.7358496618 -0.3862314901 0 -7.1338684492 -0.0568466951 1.3606752814 0 8.3737972021 -1.8451760785 -1.0599511124 0 8.092862153 1.4547172344 1.7262914844 0 9.4840830209 -0.1879629531 0.4499599603 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H8Cl2F6N2O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 453.0792191999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;8;12;13;9;10;11;30;31;32;33;34;35;36;37/rA:37nCl0Cl0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8659,-2.7816,.0732;-3.2375,2.5513,-.9871;-4.8589,1.2313,1.3052;-4.6765,-.8851,1.7484;-6.7297,-1.4559,-.0304;-6.9107,.6906,-.4954;5.8352,-2.0131,-1.426;5.5253,1.5921,1.6117;-4.3109,-.1856,-.3734;1.7735,2.3582,-.5862;3.5211,-1.3532,.0852;1.2775,.1317,-.2636;3.4873,.9076,-.2738;-.1242,.1251,-.308;-2.9234,-.0756,-.3142;-.7448,-1.1133,-.099;-.9035,1.2568,-.5678;-2.1262,-1.2071,-.1135;-2.288,1.1388,-.5777;-5.0353,-.0092,.7664;5.6062,-.2114,.0857;2.1086,1.1993,-.3874;4.1165,-.2879,-.0274;-6.5326,-.2014,.462;6.4205,-1.1193,-.5982;6.2697,.7023,.9083;7.7988,-1.1248,-.4923;7.6433,.7291,1.0607;8.4057,-.1938,.3485;-.1472,-2.0013,.0651;-.4453,2.2109,-.7687;1.739,-.7635,-.1011;4.06,1.7358,-.3862;-7.1339,-.0568,1.3607;8.3738,-1.8452,-1.06;8.0929,1.4547,1.7263;9.4841,-.188,.45; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Hexaflumuron CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 19 19 19 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 731 A 702 A 702 1142 731 115 115 3061.5655963290 37 37 37 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 -0.0419486091 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.449987 0.000000 4.646865 3.102585 0.000000 3.111491 4.621948 2.169966 0.000000 4.086209 5.400784 3.536192 2.775954 0.000000 5.360950 4.146799 2.782833 3.536862 2.203770 0.000000 8.862772 10.165646 11.504367 11.038367 12.654492 13.062688 0.000000 9.586907 9.190199 10.394977 10.499072 12.734653 12.645352 4.724529 0.000000 3.004415 3.003268 2.264034 2.263886 2.753526 2.746188 10.362976 10.190741 0.000000 6.955422 5.030738 6.988352 7.587649 9.336055 8.843325 6.025863 4.415140 6.598253 0.000000 6.544800 7.878652 8.853956 8.377672 10.251956 10.645916 2.841557 3.875824 7.931787 4.156881 0.000000 5.076353 5.173330 6.428573 6.366517 8.166458 8.210529 5.169500 4.867531 5.598515 2.303822 2.712947 0.000000 7.354849 6.959378 8.500410 8.599401 10.489611 10.402549 3.920543 2.859589 7.875045 2.266924 2.289362 2.341999 0.000000 4.013908 4.005054 5.122881 5.096337 6.797767 6.812586 6.429326 6.144399 4.198739 2.943775 3.953199 1.402437 3.695403 0.000000 2.734229 2.729829 2.841961 2.825436 4.058794 4.064257 9.039002 8.824423 1.393108 5.297056 6.582028 4.206359 6.485747 2.806414 0.000000 2.704089 4.520154 4.939139 4.350078 5.995110 6.436567 6.772540 7.039853 3.694995 4.316398 4.276574 2.380560 4.693076 1.400893 2.422717 0.000000 4.535461 2.701678 4.376512 4.918065 6.449162 6.034183 7.539174 6.796471 3.705188 2.894874 5.178354 2.472912 4.414453 1.398415 2.432967 2.421211 0.000000 1.749659 4.015430 3.927640 3.174042 4.611024 5.161268 8.109016 8.328028 2.425690 5.304971 5.652616 3.660611 6.000669 2.412552 1.398627 1.384619 2.787776 0.000000 4.015897 1.750532 3.188027 3.900222 5.173105 4.645089 8.754452 8.126841 2.426535 4.240633 6.355668 3.718299 5.787846 2.404656 1.395682 2.771758 1.389497 2.396836 0.000000 3.587903 3.586506 1.363937 1.363964 2.366143 2.366163 11.269039 10.714716 1.362007 7.334514 8.688068 6.397903 8.634651 5.029087 2.373253 4.514051 4.522657 3.266853 3.266853 0.000000 8.853435 9.327045 10.634230 10.437985 12.399065 12.562752 2.363058 2.363814 9.927735 4.663003 2.377297 4.356247 2.423031 5.753717 8.540037 6.417369 6.705127 7.798738 8.036212 10.665181 0.000000 6.387962 5.546935 7.170243 7.412396 9.235453 9.034257 5.028495 3.977942 6.567220 1.222708 2.955269 1.358584 1.413739 2.479038 5.191524 3.684206 3.018091 4.878423 4.401124 7.336730 3.800880 0.000000 7.415042 7.941178 9.200057 8.990317 10.908885 11.080333 2.808336 2.864545 8.435070 3.578189 1.225624 2.879456 1.373187 4.269920 7.048895 4.931359 5.279965 6.310519 6.584438 9.190373 1.495975 2.524397 0.000000 4.500311 4.531517 2.358967 2.359547 1.361995 1.362101 12.641555 12.244581 2.373594 8.754530 10.126411 7.850806 10.107825 6.462722 3.693824 5.885960 5.905305 4.556193 4.570943 1.539893 12.144578 8.795071 10.660604 0.000000 9.457904 10.339291 11.677900 11.344787 13.166764 13.453845 1.351544 3.610644 10.774265 5.804095 2.988035 5.303472 3.580105 6.668233 9.406287 7.182657 7.699847 8.560835 8.996480 11.590093 1.398282 4.900252 2.515091 13.028737 0.000000 9.812962 9.868988 11.148210 11.092488 13.210699 13.254854 3.607082 1.356700 10.694821 5.019041 3.529507 5.159473 3.030043 6.534033 9.306552 7.315302 7.344429 8.670610 8.696637 11.328247 1.396989 4.386325 2.547974 12.841828 2.368645 0.000000 10.807489 11.642968 13.000023 12.677190 14.539644 14.821086 2.348734 4.120367 12.146656 6.960213 4.322581 6.645159 4.771559 8.023094 10.774903 8.552667 9.022655 9.932544 10.338015 12.943888 2.444614 6.147425 3.804788 14.392764 1.382403 2.763752 0.000000 11.124030 11.220758 12.514686 12.444073 14.579024 14.636957 4.119745 2.352539 12.074601 6.310364 4.720200 6.529434 4.368681 7.910229 10.686109 8.665988 8.716565 10.028440 10.073834 12.703514 2.446385 5.740260 3.828403 14.218967 2.768333 1.382329 2.423401 0.000000 11.568210 12.036782 13.375263 13.175059 15.192716 15.365110 3.614708 3.616955 12.737114 7.167480 5.027286 7.161835 5.078549 8.561086 11.349127 9.207504 9.466049 10.590617 10.816149 13.448842 2.811916 6.491217 4.306752 14.938738 2.386199 2.383128 1.393559 1.392953 0.000000 2.828461 5.602076 5.847021 4.959186 6.605722 7.301010 6.165524 6.890730 4.563445 4.808293 3.725189 2.586110 4.667582 2.159022 3.399916 1.082842 3.404066 2.139823 3.854395 5.324824 6.025483 3.941790 4.596058 6.646013 6.659820 7.014077 8.013671 8.314976 8.746495 0.000000 5.611958 2.821369 4.974047 5.815867 7.313349 6.647359 7.597284 6.457275 4.565406 2.231149 5.400367 2.747051 4.172333 2.160120 3.402341 3.404253 1.077418 3.864910 2.140455 5.324867 6.573994 2.773283 5.253820 6.662518 7.632679 7.083652 8.897656 8.424203 9.239638 4.304327 0.000000 5.030754 6.044643 7.034841 6.677838 8.497237 8.779859 4.482885 4.776881 6.083487 3.159374 1.886378 1.020122 2.424613 2.074513 4.717653 2.508281 3.358840 3.890520 4.479056 6.871142 3.910899 2.017673 2.425718 8.309701 4.721268 4.867706 6.083204 6.199888 6.706162 2.262246 3.750131 0.000000 8.281755 7.367466 9.091917 9.367614 11.257535 11.020891 4.276324 2.481815 8.588619 2.378102 3.170962 3.214105 1.013272 4.484214 7.214887 5.593437 4.989912 6.855945 6.378874 9.332688 2.530807 2.023816 2.056043 10.801621 3.710597 2.761603 4.708851 3.993385 4.811305 5.645470 4.546364 3.422737 0.000000 5.224685 5.243681 2.614910 2.622048 2.013899 2.013375 13.408587 12.768547 3.315560 9.432127 10.809042 8.568887 10.789357 7.207866 4.531414 6.638307 6.652944 5.345409 5.354388 2.181591 12.804624 9.489842 11.337988 1.090942 13.736330 13.432625 15.085067 14.801086 15.573150 7.366988 7.376622 9.020169 11.470330 0.000000 11.335453 12.415968 13.789975 13.383506 15.143564 15.503664 2.570313 5.202568 12.811192 7.839428 5.010209 7.409383 5.663372 8.755734 11.459239 9.198243 9.794532 10.561817 11.081967 13.656900 3.411979 6.998116 4.649340 15.073739 2.134367 3.845913 1.082480 3.414319 2.170644 8.596409 9.711461 6.790461 5.646801 15.797001 0.000000 11.864847 11.702212 12.960554 12.981946 15.207446 15.186357 5.201883 2.573817 12.686715 6.789553 5.610618 7.222102 5.050873 8.568896 11.307679 9.382468 9.286383 10.719065 10.638125 13.244399 3.413329 6.351682 4.682282 14.773090 3.850405 2.135262 3.415045 1.082440 2.171156 9.088631 8.927273 6.973651 4.561320 15.305941 4.327975 0.000000 12.625053 13.092251 14.438403 14.237036 16.270390 16.445462 4.490486 4.493381 13.819525 8.185929 6.086735 8.243706 6.138880 9.643190 12.431501 10.285307 10.536858 11.668494 11.891070 14.523963 3.895034 7.551358 5.389735 16.016651 3.369215 3.366778 2.146073 2.145337 1.083118 9.808103 10.287445 7.785995 5.815564 16.643404 2.501784 2.502582 0.000000 C16H8Cl2F6N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 453.0792191999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;8;12;13;9;10;11;30;31;32;33;34;35;36;37/rA:37nCl0Cl0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9499,2.794,.0149;3.3349,-2.5549,-.9562;4.9597,-1.1912,1.308;4.7719,.9318,1.716;6.8175,1.4788,-.0791;7.0037,-.6747,-.5083;-5.7536,1.9731,-1.442;-5.4223,-1.5792,1.6552;4.4016,.1954,-.3925;-1.6754,-2.3707,-.5419;-3.4325,1.3461,.0724;-1.1854,-.1375,-.2587;-3.3927,-.9203,-.2484;.2162,-.1272,-.3078;3.0147,.082,-.3268;.8335,1.1165,-.1219;.9982,-1.2607,-.5511;2.2145,1.2143,-.1426;2.3823,-1.1386,-.5675;5.1304,.0405,.7477;-5.5139,.1979,.0992;-2.0135,-1.2096,-.3616;-4.0248,.2772,-.0201;6.626,.2322,.4351;-6.3333,1.0916,-.5973;-6.1718,-.7037,.9393;-7.7113,1.0946,-.4868;-7.5448,-.7322,1.0968;-8.3125,.1761,.3716;.2337,2.0053,.0291;.5423,-2.2196,-.7343;-1.6491,.7589,-.1098;-3.9631,-1.7521,-.3449;7.2307,.1048,1.3341;-8.2904,1.8035,-1.0647;-7.9899,-1.4479,1.776;-9.3905,.1686,.4767; 0.3940676 0.0469263 0.0440367 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= 702 RedAO= T EigKep= 1.04D-06 NBF= 702 NBsUse= 700 1.00D-06 EigRej= 4.27D-07 NBFU= 700 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= 682 682 682 682 682 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -2469.73671269372 -2469.73671269397 -0.000000000249 -2469.73671269 2 2.462285146874e+03 -1.195577031744e+04 3.962221634600e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323538758 LenY= 11323003666 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.2728 290.17 0.3570 0.000 115 116 0.70050 -2469.57969087 2 Singlet-A 4.5951 269.82 0.0003 0.000 114 116 0.50824 114 118 -0.22017 115 117 -0.42322 3 Singlet-A 4.6489 266.70 0.0308 0.000 112 119 -0.17589 113 116 0.67899 4 Singlet-A 4.8741 254.37 0.1278 0.000 108 116 0.23659 111 116 0.38418 112 116 0.49699 5 Singlet-A 4.9667 249.63 0.0435 0.000 114 116 0.48548 114 118 0.23694 115 117 0.41886 6 Singlet-A 5.1110 242.58 0.3197 0.000 111 116 0.43504 112 116 -0.32066 115 118 -0.38804 115 120 0.11048 7 Singlet-A 5.1780 239.44 0.0159 0.000 111 116 0.29601 112 116 -0.28586 114 117 -0.15942 115 117 -0.10529 115 118 0.45933 115 120 -0.24873 8 Singlet-A 5.3456 231.94 0.0561 0.000 114 117 -0.10996 115 118 0.23102 115 120 0.63131 9 Singlet-A 5.5486 223.45 0.0877 0.000 108 116 0.59017 111 116 -0.17363 111 118 0.16777 112 116 -0.15924 114 117 -0.12978 10 Singlet-A 5.5818 222.12 0.0573 0.000 114 118 -0.32532 114 120 0.57110 115 117 0.17473 PT21756S 2024-08-23T23:07:34.000 -101.57112 -101.56960 -24.72392 -24.72350 -24.71699 -24.71693 -24.71518 -24.71158 -19.20764 -19.13923 -19.12238 -14.38254 -14.37378 -10.42807 -10.36788 -10.33952 -10.32874 -10.29215 -10.29109 -10.27415 -10.26514 -10.26425 -10.25579 -10.22367 -10.20665 -10.20446 -10.20041 -10.19790 -10.19731 -9.48578 -9.48427 -7.25065 -7.24913 -7.24053 -7.24000 -7.23905 -7.23849 -1.31098 -1.28470 -1.25452 -1.25189 -1.24067 -1.22789 -1.12684 -1.10101 -1.07861 -0.97738 -0.95526 -0.92201 -0.89692 -0.89314 -0.84203 -0.81509 -0.80153 -0.77814 -0.76612 -0.75757 -0.71449 -0.69173 -0.66641 -0.65431 -0.64681 -0.64453 -0.62550 -0.61060 -0.60862 -0.59825 -0.59054 -0.57810 -0.56969 -0.56930 -0.55695 -0.54691 -0.53562 -0.51465 -0.51356 -0.51056 -0.50104 -0.49110 -0.48800 -0.48671 -0.48521 -0.47442 -0.46860 -0.46712 -0.46335 -0.46106 -0.45913 -0.45558 -0.45357 -0.44391 -0.44343 -0.43487 -0.43080 -0.42880 -0.41407 -0.41211 -0.40805 -0.40230 -0.39067 -0.37982 -0.37949 -0.37336 -0.36658 -0.36316 -0.33643 -0.32963 -0.32010 -0.31486 -0.31185 -0.30400 -0.28398 -0.27221 -0.26702 -0.25127 -0.07498 -0.04455 -0.04318 -0.02906 -0.02242 -0.01028 -0.00316 0.00856 0.01209 0.01486 0.02095 0.02264 0.02819 0.03164 0.03386 0.03740 0.03960 0.04357 0.04485 0.04567 0.05491 0.05534 0.06349 0.06747 0.07175 0.07229 0.07620 0.07916 0.08465 0.08752 0.08986 0.09346 0.09452 0.09809 0.10001 0.10197 0.10453 0.10928 0.11089 0.11388 0.11788 0.12179 0.12421 0.12563 0.12679 0.13124 0.13404 0.13831 0.14145 0.14434 0.14832 0.15099 0.15220 0.15791 0.16031 0.16174 0.16248 0.16792 0.17078 0.17259 0.17496 0.17680 0.17833 0.18087 0.18393 0.18575 0.18764 0.19407 0.19815 0.20162 0.20218 0.20450 0.20627 0.20760 0.20965 0.21204 0.21579 0.21836 0.21957 0.22351 0.22717 0.22807 0.22923 0.23427 0.23771 0.23950 0.24255 0.24646 0.24853 0.24946 0.25475 0.25677 0.26211 0.26573 0.26858 0.26894 0.27178 0.27383 0.27613 0.27936 0.28352 0.28768 0.28957 0.29220 0.29357 0.29754 0.29903 0.30482 0.30663 0.31045 0.31314 0.31562 0.31793 0.32230 0.32718 0.32760 0.33300 0.33769 0.33898 0.34354 0.34679 0.35060 0.35150 0.35334 0.35577 0.35815 0.36210 0.36491 0.36680 0.37497 0.37584 0.37858 0.38102 0.38517 0.38812 0.39580 0.40017 0.40461 0.40850 0.41835 0.42071 0.42230 0.42295 0.43376 0.43548 0.44267 0.44835 0.45355 0.45966 0.46387 0.46612 0.47378 0.47500 0.47926 0.48423 0.48902 0.49524 0.49830 0.50279 0.50924 0.51622 0.52237 0.52368 0.53334 0.53499 0.54746 0.55100 0.56096 0.56332 0.56965 0.57767 0.58179 0.58581 0.59478 0.60265 0.60581 0.60848 0.61021 0.61562 0.62777 0.62800 0.63204 0.63525 0.64216 0.64756 0.65094 0.65471 0.66452 0.66809 0.67488 0.68090 0.69402 0.69563 0.69799 0.70561 0.70897 0.71181 0.71807 0.72059 0.72988 0.73394 0.74042 0.74129 0.74287 0.75342 0.75914 0.77926 0.79323 0.81164 0.81726 0.82229 0.83066 0.83300 0.84006 0.84150 0.85241 0.85559 0.85739 0.86551 0.87442 0.87496 0.88112 0.88762 0.89663 0.90836 0.91317 0.91509 0.92085 0.92406 0.92895 0.93652 0.94297 0.95151 0.95367 0.96475 0.97397 0.98740 0.98782 0.99851 1.00494 1.00701 1.01830 1.02092 1.02723 1.03218 1.04234 1.04874 1.05870 1.06647 1.07053 1.07752 1.08597 1.09117 1.09591 1.10985 1.12596 1.14270 1.14923 1.16113 1.16997 1.17874 1.18638 1.19452 1.19544 1.21381 1.21898 1.22857 1.23796 1.23884 1.25282 1.26272 1.26833 1.28213 1.28702 1.28968 1.30838 1.31432 1.32329 1.32913 1.33657 1.34802 1.35376 1.36764 1.37742 1.38420 1.40028 1.40705 1.41233 1.42487 1.42738 1.42992 1.43234 1.44541 1.44718 1.46482 1.46834 1.47144 1.48405 1.49108 1.49709 1.49854 1.50384 1.51349 1.52386 1.52894 1.53197 1.54147 1.54409 1.54896 1.55368 1.56377 1.57318 1.57870 1.58748 1.59273 1.59336 1.60713 1.61157 1.62012 1.62284 1.64104 1.64339 1.65675 1.66694 1.67872 1.68689 1.69467 1.71335 1.73223 1.73636 1.74413 1.75213 1.75722 1.77540 1.78513 1.80853 1.81157 1.82658 1.83361 1.84448 1.85160 1.85399 1.86894 1.87488 1.87891 1.89355 1.89868 1.90446 1.92368 1.93735 1.94317 1.95131 1.95746 1.96016 1.96732 1.97075 1.97924 1.98504 1.98623 1.99169 2.00526 2.03024 2.03766 2.04300 2.04750 2.05330 2.06575 2.08226 2.11463 2.14428 2.15580 2.15988 2.17046 2.20739 2.21053 2.21677 2.24020 2.24489 2.25575 2.26550 2.27970 2.28765 2.29464 2.30114 2.31327 2.31843 2.34396 2.36479 2.37028 2.41352 2.42803 2.42874 2.44202 2.44654 2.47464 2.48883 2.51652 2.53276 2.55762 2.56657 2.58725 2.61994 2.63537 2.65838 2.67503 2.68563 2.68941 2.69573 2.71489 2.72002 2.72724 2.73477 2.74641 2.75448 2.75713 2.76178 2.76472 2.76651 2.77948 2.78917 2.80158 2.81045 2.83010 2.84033 2.86124 2.86335 2.86648 2.87933 2.89043 2.90956 2.91063 2.92426 2.92991 2.94123 2.94852 2.95962 2.98379 3.04411 3.06200 3.07004 3.07400 3.07992 3.09992 3.12703 3.15280 3.16372 3.16792 3.18119 3.18269 3.19551 3.22928 3.25594 3.26873 3.31260 3.31471 3.33407 3.33974 3.34797 3.36049 3.37530 3.39278 3.45076 3.49488 3.51468 3.53098 3.57041 3.60051 3.61702 3.62533 3.66514 3.70866 3.72331 3.74555 3.74920 3.75282 3.76186 3.76586 3.77477 3.77672 3.77960 3.78194 3.80190 3.80717 3.81491 3.84816 3.85650 3.86815 3.88988 3.89613 3.90472 3.91444 3.95714 3.96303 3.97063 3.97208 3.98217 4.01109 4.02549 4.05095 4.08453 4.09418 4.09538 4.10378 4.11217 4.11937 4.15013 4.21278 4.25438 4.28099 4.65678 4.68631 4.79355 4.80957 4.82609 4.83661 4.86373 4.87948 4.88734 4.92563 4.94418 5.05131 5.06952 5.16458 5.18133 5.26981 5.33075 5.38044 5.74876 5.76938 5.84253 6.30375 6.30931 6.33704 6.33763 6.33976 6.36300 6.36748 6.39450 6.40894 6.45806 6.46651 6.47322 6.51012 6.61713 6.65464 6.70773 6.77093 6.78645 9.80129 9.81080 23.47648 23.50554 23.55335 23.63624 23.83006 23.84403 23.84777 23.85628 23.91363 23.94519 23.99114 24.03113 24.05336 24.06785 24.12258 24.16640 25.87484 25.88168 26.24909 26.25869 26.62809 26.76561 35.58455 35.64821 49.91815 49.99994 50.02444 66.74445 66.75812 66.78483 66.78729 66.79374 66.82723 215.79866 215.80977 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl Cl F F F F F F O O O N N C C C C C C C C C C C C C C C C H H H H H H H H 0.374978 0.379548 -0.088400 -0.087387 -0.143172 -0.142991 -0.171830 -0.168319 0.045173 -0.425962 -0.368241 -0.302176 -0.228806 -0.445149 -2.895832 -0.396654 0.451002 1.177139 1.095404 -0.390862 2.268667 0.553395 -0.364753 0.353797 -1.042424 -1.237733 0.314770 0.314972 -0.392310 0.184473 0.207312 0.380978 0.387569 0.257911 0.178984 0.179064 0.187861 -0.00000 -10.1182 0.2835 1.9857 10.3151 -104.7568 -191.8108 -178.7945 4.7874 9.4557 -0.9427 53.6972 -33.3568 -20.3404 4.7874 9.4557 -0.9427 -585.6365 18.4519 13.4959 30.2605 -41.3108 132.3455 39.3157 -0.1289 7.7142 7.4380 -16541.0763 -2371.7845 -745.4588 -12.6233 497.0247 5.9607 -23.1705 54.7945 -25.6909 -4467.0648 -4015.3559 -525.9929 -107.0498 4.7461 23.0882 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-08-23T00:00:00.000 0 Electronic spectrum Hexaflumuron CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2469.7367127 RMSD=2.943e-10 PG=C01 [X(C16H8Cl2F6N2O3)] 0 -2.865933518 -2.7816299835 0.0731903711 0 -3.2374888118 2.551297355 -0.9870891644 0 -4.8589218704 1.2312886067 1.3051946771 0 -4.6764682111 -0.8850775653 1.7484311916 0 -6.7297135819 -1.4558951533 -0.0304082257 0 -6.9106574102 0.6906407933 -0.49542786 0 5.8352345757 -2.0130608311 -1.4260441756 0 5.5252690783 1.5920936255 1.6117103683 0 -4.3108905104 -0.1856462052 -0.3734374372 0 1.7735367506 2.35824987 -0.5862371998 0 3.5210770053 -1.3532178358 0.0851574855 0 1.2775441647 0.1317008463 -0.2636411702 0 3.4872682841 0.9075718723 -0.2738220883 0 -0.1241758691 0.1250730858 -0.3079927191 0 -2.923398986 -0.0755974139 -0.3142313414 0 -0.7447913909 -1.113336668 -0.0989973334 0 -0.9035238895 1.2567495236 -0.5677799747 0 -2.1261568611 -1.2070865346 -0.1134939989 0 -2.2879699011 1.1387997681 -0.5776661945 0 -5.0353331302 -0.0092159234 0.7663515755 0 5.6061873981 -0.2113525896 0.0857190788 0 2.1086211157 1.1992945073 -0.3873513938 0 4.1164583469 -0.2878515213 -0.0273981351 0 -6.5325573757 -0.2014121354 0.4619644629 0 6.4204934074 -1.1192740626 -0.5982230712 0 6.2696548346 0.7023147474 0.9082767396 0 7.7988204368 -1.1248078035 -0.4922943024 0 7.6432930592 0.7290700449 1.0607086943 0 8.4057475217 -0.1937907152 0.3484520716 0 -0.1472426475 -2.0013422541 0.0651029288 0 -0.4452542091 2.2109267491 -0.7686888009 0 1.7389684585 -0.7634690648 -0.1011373539 0 4.0600153742 1.7358496618 -0.3862314901 0 -7.1338684492 -0.0568466951 1.3606752814 0 8.3737972021 -1.8451760785 -1.0599511124 0 8.092862153 1.4547172344 1.7262914844 0 9.4840830209 -0.1879629531 0.4499599603 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H8Cl2F6N2O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 453.0792191999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;8;12;13;9;10;11;30;31;32;33;34;35;36;37/rA:37nCl0Cl0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8659,-2.7816,.0732;-3.2375,2.5513,-.9871;-4.8589,1.2313,1.3052;-4.6765,-.8851,1.7484;-6.7297,-1.4559,-.0304;-6.9107,.6906,-.4954;5.8352,-2.0131,-1.426;5.5253,1.5921,1.6117;-4.3109,-.1856,-.3734;1.7735,2.3582,-.5862;3.5211,-1.3532,.0852;1.2775,.1317,-.2636;3.4873,.9076,-.2738;-.1242,.1251,-.308;-2.9234,-.0756,-.3142;-.7448,-1.1133,-.099;-.9035,1.2568,-.5678;-2.1262,-1.2071,-.1135;-2.288,1.1388,-.5777;-5.0353,-.0092,.7664;5.6062,-.2114,.0857;2.1086,1.1993,-.3874;4.1165,-.2879,-.0274;-6.5326,-.2014,.462;6.4205,-1.1193,-.5982;6.2697,.7023,.9083;7.7988,-1.1248,-.4923;7.6433,.7291,1.0607;8.4057,-.1938,.3485;-.1472,-2.0013,.0651;-.4453,2.2109,-.7687;1.739,-.7635,-.1011;4.06,1.7358,-.3862;-7.1339,-.0568,1.3607;8.3738,-1.8452,-1.06;8.0929,1.4547,1.7263;9.4841,-.188,.45; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Hexaflumuron CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 19 19 19 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1393 A 1219 A 1219 1804 1393 115 115 3061.5655963290 37 37 37 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 -0.0419486091 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.449987 0.000000 4.646865 3.102585 0.000000 3.111491 4.621948 2.169966 0.000000 4.086209 5.400784 3.536192 2.775954 0.000000 5.360950 4.146799 2.782833 3.536862 2.203770 0.000000 8.862772 10.165646 11.504367 11.038367 12.654492 13.062688 0.000000 9.586907 9.190199 10.394977 10.499072 12.734653 12.645352 4.724529 0.000000 3.004415 3.003268 2.264034 2.263886 2.753526 2.746188 10.362976 10.190741 0.000000 6.955422 5.030738 6.988352 7.587649 9.336055 8.843325 6.025863 4.415140 6.598253 0.000000 6.544800 7.878652 8.853956 8.377672 10.251956 10.645916 2.841557 3.875824 7.931787 4.156881 0.000000 5.076353 5.173330 6.428573 6.366517 8.166458 8.210529 5.169500 4.867531 5.598515 2.303822 2.712947 0.000000 7.354849 6.959378 8.500410 8.599401 10.489611 10.402549 3.920543 2.859589 7.875045 2.266924 2.289362 2.341999 0.000000 4.013908 4.005054 5.122881 5.096337 6.797767 6.812586 6.429326 6.144399 4.198739 2.943775 3.953199 1.402437 3.695403 0.000000 2.734229 2.729829 2.841961 2.825436 4.058794 4.064257 9.039002 8.824423 1.393108 5.297056 6.582028 4.206359 6.485747 2.806414 0.000000 2.704089 4.520154 4.939139 4.350078 5.995110 6.436567 6.772540 7.039853 3.694995 4.316398 4.276574 2.380560 4.693076 1.400893 2.422717 0.000000 4.535461 2.701678 4.376512 4.918065 6.449162 6.034183 7.539174 6.796471 3.705188 2.894874 5.178354 2.472912 4.414453 1.398415 2.432967 2.421211 0.000000 1.749659 4.015430 3.927640 3.174042 4.611024 5.161268 8.109016 8.328028 2.425690 5.304971 5.652616 3.660611 6.000669 2.412552 1.398627 1.384619 2.787776 0.000000 4.015897 1.750532 3.188027 3.900222 5.173105 4.645089 8.754452 8.126841 2.426535 4.240633 6.355668 3.718299 5.787846 2.404656 1.395682 2.771758 1.389497 2.396836 0.000000 3.587903 3.586506 1.363937 1.363964 2.366143 2.366163 11.269039 10.714716 1.362007 7.334514 8.688068 6.397903 8.634651 5.029087 2.373253 4.514051 4.522657 3.266853 3.266853 0.000000 8.853435 9.327045 10.634230 10.437985 12.399065 12.562752 2.363058 2.363814 9.927735 4.663003 2.377297 4.356247 2.423031 5.753717 8.540037 6.417369 6.705127 7.798738 8.036212 10.665181 0.000000 6.387962 5.546935 7.170243 7.412396 9.235453 9.034257 5.028495 3.977942 6.567220 1.222708 2.955269 1.358584 1.413739 2.479038 5.191524 3.684206 3.018091 4.878423 4.401124 7.336730 3.800880 0.000000 7.415042 7.941178 9.200057 8.990317 10.908885 11.080333 2.808336 2.864545 8.435070 3.578189 1.225624 2.879456 1.373187 4.269920 7.048895 4.931359 5.279965 6.310519 6.584438 9.190373 1.495975 2.524397 0.000000 4.500311 4.531517 2.358967 2.359547 1.361995 1.362101 12.641555 12.244581 2.373594 8.754530 10.126411 7.850806 10.107825 6.462722 3.693824 5.885960 5.905305 4.556193 4.570943 1.539893 12.144578 8.795071 10.660604 0.000000 9.457904 10.339291 11.677900 11.344787 13.166764 13.453845 1.351544 3.610644 10.774265 5.804095 2.988035 5.303472 3.580105 6.668233 9.406287 7.182657 7.699847 8.560835 8.996480 11.590093 1.398282 4.900252 2.515091 13.028737 0.000000 9.812962 9.868988 11.148210 11.092488 13.210699 13.254854 3.607082 1.356700 10.694821 5.019041 3.529507 5.159473 3.030043 6.534033 9.306552 7.315302 7.344429 8.670610 8.696637 11.328247 1.396989 4.386325 2.547974 12.841828 2.368645 0.000000 10.807489 11.642968 13.000023 12.677190 14.539644 14.821086 2.348734 4.120367 12.146656 6.960213 4.322581 6.645159 4.771559 8.023094 10.774903 8.552667 9.022655 9.932544 10.338015 12.943888 2.444614 6.147425 3.804788 14.392764 1.382403 2.763752 0.000000 11.124030 11.220758 12.514686 12.444073 14.579024 14.636957 4.119745 2.352539 12.074601 6.310364 4.720200 6.529434 4.368681 7.910229 10.686109 8.665988 8.716565 10.028440 10.073834 12.703514 2.446385 5.740260 3.828403 14.218967 2.768333 1.382329 2.423401 0.000000 11.568210 12.036782 13.375263 13.175059 15.192716 15.365110 3.614708 3.616955 12.737114 7.167480 5.027286 7.161835 5.078549 8.561086 11.349127 9.207504 9.466049 10.590617 10.816149 13.448842 2.811916 6.491217 4.306752 14.938738 2.386199 2.383128 1.393559 1.392953 0.000000 2.828461 5.602076 5.847021 4.959186 6.605722 7.301010 6.165524 6.890730 4.563445 4.808293 3.725189 2.586110 4.667582 2.159022 3.399916 1.082842 3.404066 2.139823 3.854395 5.324824 6.025483 3.941790 4.596058 6.646013 6.659820 7.014077 8.013671 8.314976 8.746495 0.000000 5.611958 2.821369 4.974047 5.815867 7.313349 6.647359 7.597284 6.457275 4.565406 2.231149 5.400367 2.747051 4.172333 2.160120 3.402341 3.404253 1.077418 3.864910 2.140455 5.324867 6.573994 2.773283 5.253820 6.662518 7.632679 7.083652 8.897656 8.424203 9.239638 4.304327 0.000000 5.030754 6.044643 7.034841 6.677838 8.497237 8.779859 4.482885 4.776881 6.083487 3.159374 1.886378 1.020122 2.424613 2.074513 4.717653 2.508281 3.358840 3.890520 4.479056 6.871142 3.910899 2.017673 2.425718 8.309701 4.721268 4.867706 6.083204 6.199888 6.706162 2.262246 3.750131 0.000000 8.281755 7.367466 9.091917 9.367614 11.257535 11.020891 4.276324 2.481815 8.588619 2.378102 3.170962 3.214105 1.013272 4.484214 7.214887 5.593437 4.989912 6.855945 6.378874 9.332688 2.530807 2.023816 2.056043 10.801621 3.710597 2.761603 4.708851 3.993385 4.811305 5.645470 4.546364 3.422737 0.000000 5.224685 5.243681 2.614910 2.622048 2.013899 2.013375 13.408587 12.768547 3.315560 9.432127 10.809042 8.568887 10.789357 7.207866 4.531414 6.638307 6.652944 5.345409 5.354388 2.181591 12.804624 9.489842 11.337988 1.090942 13.736330 13.432625 15.085067 14.801086 15.573150 7.366988 7.376622 9.020169 11.470330 0.000000 11.335453 12.415968 13.789975 13.383506 15.143564 15.503664 2.570313 5.202568 12.811192 7.839428 5.010209 7.409383 5.663372 8.755734 11.459239 9.198243 9.794532 10.561817 11.081967 13.656900 3.411979 6.998116 4.649340 15.073739 2.134367 3.845913 1.082480 3.414319 2.170644 8.596409 9.711461 6.790461 5.646801 15.797001 0.000000 11.864847 11.702212 12.960554 12.981946 15.207446 15.186357 5.201883 2.573817 12.686715 6.789553 5.610618 7.222102 5.050873 8.568896 11.307679 9.382468 9.286383 10.719065 10.638125 13.244399 3.413329 6.351682 4.682282 14.773090 3.850405 2.135262 3.415045 1.082440 2.171156 9.088631 8.927273 6.973651 4.561320 15.305941 4.327975 0.000000 12.625053 13.092251 14.438403 14.237036 16.270390 16.445462 4.490486 4.493381 13.819525 8.185929 6.086735 8.243706 6.138880 9.643190 12.431501 10.285307 10.536858 11.668494 11.891070 14.523963 3.895034 7.551358 5.389735 16.016651 3.369215 3.366778 2.146073 2.145337 1.083118 9.808103 10.287445 7.785995 5.815564 16.643404 2.501784 2.502582 0.000000 C16H8Cl2F6N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 453.0792191999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;6;7;8;12;13;9;10;11;30;31;32;33;34;35;36;37/rA:37nCl0Cl0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9499,2.794,.0149;3.3349,-2.5549,-.9562;4.9597,-1.1912,1.308;4.7719,.9318,1.716;6.8175,1.4788,-.0791;7.0037,-.6747,-.5083;-5.7536,1.9731,-1.442;-5.4223,-1.5792,1.6552;4.4016,.1954,-.3925;-1.6754,-2.3707,-.5419;-3.4325,1.3461,.0724;-1.1854,-.1375,-.2587;-3.3927,-.9203,-.2484;.2162,-.1272,-.3078;3.0147,.082,-.3268;.8335,1.1165,-.1219;.9982,-1.2607,-.5511;2.2145,1.2143,-.1426;2.3823,-1.1386,-.5675;5.1304,.0405,.7477;-5.5139,.1979,.0992;-2.0135,-1.2096,-.3616;-4.0248,.2772,-.0201;6.626,.2322,.4351;-6.3333,1.0916,-.5973;-6.1718,-.7037,.9393;-7.7113,1.0946,-.4868;-7.5448,-.7322,1.0968;-8.3125,.1761,.3716;.2337,2.0053,.0291;.5423,-2.2196,-.7343;-1.6491,.7589,-.1098;-3.9631,-1.7521,-.3449;7.2307,.1048,1.3341;-8.2904,1.8035,-1.0647;-7.9899,-1.4479,1.776;-9.3905,.1686,.4767; 0.3940676 0.0469263 0.0440367 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= 1219 RedAO= T EigKep= 1.08D-06 NBF= 1219 NBsUse= 1213 1.00D-06 EigRej= 9.48D-07 NBFU= 1213 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= 1278 1278 1278 1278 1278 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -2469.73956775233 -2469.85048494619 -0.110917193858 -2469.85032068662 0.000164259564 -2469.85144404247 -0.001123355848 -2469.85155514747 -0.000111105001 -2469.85156195469 -0.000006807225 -2469.85156354147 -0.000001586779 -2469.85156360217 -0.000000060692 -2469.85156362038 -0.000000018215 -2469.85156362127 -0.000000000885 -2469.85156362132 -0.000000000057 -2469.85156362139 -0.000000000070 -2469.85156362 12 2.461712790876e+03 -1.195611648466e+04 3.963025306894e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320716702 LenY= 11318774860 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. PT18022.800S 2024-08-23T23:45:52.000 -101.56850 -101.56697 -24.72112 -24.72071 -24.71527 -24.71520 -24.71455 -24.71105 -19.20434 -19.13693 -19.12029 -14.37989 -14.37105 -10.42205 -10.36277 -10.33529 -10.32473 -10.28925 -10.28818 -10.27059 -10.26191 -10.26102 -10.25257 -10.22073 -10.20449 -10.20187 -10.19779 -10.19524 -10.19467 -9.48327 -9.48177 -7.24739 -7.24587 -7.23845 -7.23790 -7.23697 -7.23639 -1.30461 -1.27941 -1.25090 -1.24836 -1.23552 -1.22360 -1.12083 -1.09625 -1.07370 -0.97366 -0.95178 -0.91780 -0.89364 -0.88909 -0.83865 -0.81064 -0.79840 -0.77535 -0.76240 -0.75465 -0.71067 -0.68810 -0.66290 -0.65159 -0.64360 -0.64138 -0.62157 -0.60663 -0.60458 -0.59509 -0.58794 -0.57508 -0.56635 -0.56614 -0.55431 -0.54422 -0.53269 -0.51152 -0.51118 -0.50783 -0.49986 -0.48897 -0.48677 -0.48535 -0.48281 -0.47175 -0.46614 -0.46462 -0.46089 -0.45968 -0.45747 -0.45325 -0.45096 -0.44194 -0.44103 -0.43295 -0.42837 -0.42719 -0.41235 -0.41054 -0.40531 -0.40006 -0.38854 -0.37877 -0.37845 -0.37040 -0.36532 -0.36043 -0.33495 -0.32816 -0.31819 -0.31370 -0.31063 -0.30203 -0.28257 -0.27068 -0.26567 -0.24964 -0.07362 -0.04496 -0.04246 -0.02786 -0.02260 -0.00928 -0.00364 0.00727 0.01154 0.01391 0.02003 0.02159 0.02700 0.03115 0.03405 0.03663 0.03892 0.04396 0.04439 0.04455 0.05385 0.05453 0.06278 0.06623 0.07035 0.07128 0.07519 0.07789 0.08381 0.08630 0.08922 0.09129 0.09296 0.09695 0.09851 0.10089 0.10348 0.10799 0.11176 0.11494 0.11777 0.12261 0.12334 0.12368 0.12505 0.12886 0.13367 0.13586 0.14092 0.14169 0.14562 0.14861 0.15173 0.15553 0.15922 0.15967 0.16305 0.16504 0.16817 0.17085 0.17175 0.17253 0.17557 0.17807 0.18156 0.18187 0.18694 0.18885 0.19331 0.19635 0.19731 0.19874 0.20125 0.20418 0.20539 0.20775 0.20976 0.21273 0.21367 0.21914 0.21966 0.22237 0.22365 0.22728 0.22978 0.23251 0.23677 0.23965 0.24117 0.24305 0.24513 0.25053 0.25407 0.25467 0.26018 0.26135 0.26284 0.26567 0.27158 0.27320 0.27500 0.27788 0.28005 0.28127 0.28243 0.28412 0.28862 0.29133 0.29509 0.29694 0.29996 0.30317 0.30458 0.30856 0.31338 0.31601 0.31925 0.32374 0.32859 0.33035 0.33230 0.33463 0.33549 0.33761 0.34015 0.34436 0.34630 0.34820 0.35036 0.35398 0.35495 0.35970 0.36258 0.36364 0.36770 0.37167 0.37393 0.37610 0.37752 0.37949 0.38362 0.38597 0.39009 0.39113 0.39531 0.39778 0.39992 0.40697 0.40810 0.41193 0.41282 0.41861 0.41955 0.42309 0.42388 0.43105 0.43419 0.43875 0.44095 0.44375 0.44770 0.45010 0.45147 0.45538 0.45845 0.46265 0.46771 0.47276 0.47869 0.48066 0.48702 0.48914 0.48940 0.49222 0.50024 0.50568 0.50933 0.51436 0.51674 0.52145 0.52524 0.52584 0.53395 0.53616 0.53792 0.54126 0.54481 0.55066 0.55205 0.55694 0.55707 0.56160 0.56596 0.56906 0.57318 0.57465 0.57821 0.58523 0.58774 0.59005 0.59222 0.59536 0.59962 0.60153 0.60441 0.60632 0.61149 0.61567 0.61953 0.62036 0.62254 0.62768 0.62937 0.63534 0.63794 0.64306 0.65241 0.65455 0.65999 0.66590 0.66917 0.67408 0.67615 0.67768 0.68197 0.68366 0.68548 0.69247 0.69616 0.69856 0.70593 0.70926 0.71373 0.71868 0.72121 0.72516 0.72666 0.73477 0.74009 0.74371 0.74499 0.74802 0.75629 0.75985 0.76185 0.77038 0.77223 0.77425 0.77882 0.79110 0.80208 0.80816 0.81063 0.81267 0.82039 0.82475 0.82826 0.83392 0.83905 0.85213 0.85426 0.86308 0.86520 0.86585 0.88195 0.88956 0.89557 0.89932 0.90775 0.91127 0.91351 0.92970 0.93424 0.93694 0.94036 0.94772 0.95452 0.96419 0.96740 0.96913 0.97646 0.97820 0.98404 0.98845 0.99327 0.99746 1.01211 1.01640 1.02676 1.02932 1.03998 1.04705 1.04833 1.05107 1.05932 1.06289 1.06904 1.07252 1.07962 1.08176 1.09627 1.09767 1.10445 1.10956 1.11417 1.11828 1.11998 1.12544 1.12745 1.13211 1.13441 1.14359 1.14440 1.14872 1.15098 1.15459 1.16277 1.16323 1.16919 1.17178 1.17342 1.17387 1.17986 1.18100 1.18846 1.18922 1.19311 1.19664 1.20184 1.20502 1.21317 1.21812 1.22443 1.22802 1.23290 1.23440 1.23648 1.23976 1.24133 1.24592 1.25644 1.26103 1.26354 1.26764 1.27423 1.27566 1.27745 1.28263 1.28379 1.28848 1.29267 1.29323 1.29912 1.30144 1.30323 1.30837 1.30892 1.31335 1.31680 1.32094 1.32663 1.32850 1.33205 1.33673 1.33721 1.34454 1.34714 1.35051 1.35239 1.36046 1.36939 1.37367 1.37433 1.37589 1.38157 1.38568 1.38840 1.39134 1.39765 1.40239 1.40504 1.40882 1.41305 1.41545 1.42504 1.42864 1.43045 1.43178 1.43797 1.44498 1.44706 1.45231 1.45797 1.45998 1.46834 1.47325 1.47405 1.48152 1.48666 1.48855 1.49169 1.49542 1.49754 1.50412 1.51064 1.51506 1.51909 1.52029 1.52957 1.53124 1.53379 1.54017 1.54412 1.54639 1.55435 1.55960 1.56285 1.56962 1.57558 1.58152 1.58352 1.59319 1.59878 1.60603 1.60956 1.61905 1.62524 1.62737 1.63730 1.63898 1.64844 1.65751 1.66344 1.66465 1.67381 1.67909 1.70059 1.70509 1.71054 1.71362 1.71542 1.72725 1.72954 1.74134 1.76097 1.76805 1.77713 1.78690 1.79245 1.79556 1.80137 1.80658 1.82049 1.82867 1.83482 1.83541 1.84541 1.85720 1.86384 1.87279 1.87445 1.88624 1.88953 1.89887 1.90303 1.92428 1.92468 1.92674 1.93457 1.94077 1.94556 1.95481 1.97105 1.97704 1.98281 1.99245 2.00288 2.00765 2.01658 2.02212 2.02802 2.03184 2.04444 2.04667 2.04807 2.06345 2.06389 2.08024 2.08314 2.08851 2.09831 2.10932 2.11367 2.11940 2.13031 2.13968 2.14150 2.15145 2.16223 2.16660 2.17679 2.19023 2.19681 2.21016 2.21183 2.21933 2.22815 2.23262 2.25351 2.25422 2.26161 2.27429 2.28526 2.29683 2.31064 2.31513 2.32320 2.32614 2.33738 2.34834 2.35780 2.36352 2.36765 2.37531 2.38502 2.38832 2.39303 2.41135 2.41999 2.42864 2.43320 2.43865 2.44963 2.45244 2.46863 2.47951 2.48986 2.49479 2.50185 2.50363 2.51509 2.55698 2.56284 2.57585 2.59004 2.60344 2.60716 2.61413 2.64090 2.64205 2.65103 2.65650 2.66062 2.66910 2.67824 2.70209 2.71779 2.73680 2.74611 2.74729 2.75739 2.76616 2.77282 2.77444 2.77687 2.78840 2.79579 2.80229 2.81254 2.81952 2.82009 2.82958 2.83528 2.84014 2.85340 2.86263 2.86707 2.87258 2.87970 2.88852 2.89162 2.89788 2.90148 2.90593 2.91401 2.92060 2.93437 2.93880 2.95130 2.95793 2.96214 2.97208 2.97763 2.98825 3.00456 3.00977 3.01505 3.03003 3.04440 3.04684 3.05201 3.05939 3.06362 3.07648 3.08397 3.09261 3.10131 3.10454 3.11285 3.11863 3.13712 3.15705 3.15901 3.17581 3.18000 3.18688 3.19141 3.19538 3.19889 3.20287 3.21992 3.22651 3.22995 3.24254 3.25431 3.26528 3.27353 3.28325 3.29927 3.30566 3.31014 3.31915 3.33063 3.33306 3.33878 3.34630 3.35753 3.36138 3.36692 3.37155 3.38245 3.38556 3.39319 3.40739 3.41147 3.42588 3.43630 3.43995 3.44668 3.45806 3.46763 3.47584 3.47799 3.48790 3.49301 3.50252 3.51792 3.51994 3.53673 3.54104 3.54518 3.55784 3.56475 3.57015 3.58353 3.58413 3.59819 3.60222 3.61388 3.61763 3.62450 3.64382 3.65864 3.66227 3.66491 3.67936 3.68566 3.69334 3.72178 3.73020 3.73252 3.74495 3.74900 3.76116 3.77019 3.77633 3.78099 3.79486 3.80374 3.80828 3.81319 3.84211 3.86216 3.87336 3.88403 3.91124 3.92025 3.94174 3.94485 3.96164 3.98798 4.00355 4.01050 4.03418 4.05287 4.06058 4.07998 4.08806 4.10465 4.12132 4.12718 4.13814 4.14399 4.15057 4.15783 4.16936 4.17534 4.20169 4.21072 4.21596 4.22786 4.23738 4.25374 4.26279 4.27127 4.27684 4.29267 4.30645 4.31865 4.33187 4.33197 4.33464 4.34502 4.36107 4.37021 4.38126 4.39093 4.41570 4.43340 4.44229 4.44803 4.44910 4.45970 4.48061 4.49281 4.52160 4.52865 4.54132 4.56781 4.57222 4.58070 4.61568 4.62334 4.63109 4.64254 4.64641 4.65498 4.65578 4.66512 4.66739 4.67513 4.68619 4.69374 4.70595 4.71247 4.71573 4.71682 4.72935 4.73864 4.74332 4.74780 4.75587 4.75832 4.76471 4.77122 4.77208 4.78865 4.80037 4.80956 4.81419 4.81721 4.85035 4.85947 4.86367 4.88846 4.89777 4.90724 4.90873 4.92870 4.94686 4.95369 4.96041 4.97450 4.98046 5.02310 5.03657 5.06593 5.07694 5.10382 5.12572 5.13300 5.13645 5.14548 5.15631 5.16911 5.18084 5.19248 5.20289 5.22160 5.23104 5.23627 5.25266 5.25924 5.26559 5.27867 5.28547 5.28901 5.30818 5.31342 5.33577 5.34506 5.35705 5.37232 5.37912 5.45879 5.48257 5.50523 5.52851 5.58504 5.58630 5.59759 5.61087 5.63477 5.63856 5.65278 5.65559 5.70373 5.75730 5.76604 5.79744 5.82379 5.86616 5.86807 5.87446 5.90595 5.92651 5.93680 5.96012 6.03641 6.08596 6.09994 6.12889 6.27035 6.27730 6.29910 6.30145 6.39211 6.42646 6.42782 6.43826 6.44407 6.47171 6.48523 6.50408 6.50544 6.51562 6.51682 6.53726 6.56432 6.56818 6.57556 6.59888 6.60334 6.61282 6.61922 6.61929 6.62044 6.63059 6.63594 6.63851 6.64447 6.65252 6.65791 6.65876 6.70388 6.70623 6.71756 6.72430 6.72855 6.73571 6.74963 6.75015 6.75415 6.75696 6.76266 6.76362 6.79647 6.81209 6.81755 6.83752 6.84712 6.86135 6.88138 6.88480 6.90155 6.90375 6.91867 6.93583 6.93818 6.96159 6.97832 6.98223 7.06425 7.06912 7.09928 7.10743 7.13094 7.13885 7.14147 7.14526 7.15206 7.18085 7.19994 7.22527 7.22812 7.24957 7.26249 7.27611 7.28095 7.28257 7.30074 7.31664 7.32143 7.32807 7.33245 7.34214 7.34799 7.35890 7.36008 7.36838 7.38621 7.40131 7.40757 7.44527 7.44981 7.46167 7.48982 7.50719 7.50967 7.51556 7.52329 7.56272 7.57553 7.58241 7.59608 7.59877 7.60575 7.61012 7.63924 7.64016 7.65828 7.66985 7.70288 7.70743 7.72495 7.74497 7.74751 7.82502 7.83092 7.85602 7.86575 7.89148 7.91769 7.92785 7.94881 7.95989 7.96056 7.97914 8.01516 8.05223 8.07852 8.09283 8.12126 8.13191 8.14606 8.20408 8.24483 8.27375 8.29480 8.32011 8.32993 8.39784 8.41169 8.41635 8.47984 8.50454 8.51549 8.60814 8.77527 8.85323 8.88447 8.98938 9.08625 9.16042 9.34717 9.35618 10.04120 10.10660 10.31969 10.34232 10.55585 10.64391 10.77625 10.82683 11.10027 11.25842 11.39619 11.49363 14.38000 14.40135 14.45729 14.46011 14.47655 14.49116 14.65034 14.65888 14.66560 14.84124 14.87189 14.97613 15.07299 15.09488 15.12173 19.27090 19.29359 19.31061 19.32227 19.32420 19.32689 19.33637 19.34214 19.34921 19.35654 19.36087 19.36832 19.37898 19.38681 19.38733 19.38868 19.41393 19.41753 19.44695 19.46565 19.47249 19.48460 19.48932 19.50301 19.67326 19.69371 19.73155 19.74752 19.78925 19.83954 24.02681 24.08121 24.34149 24.45446 24.87573 24.93237 24.97317 24.99485 25.10075 25.17702 25.31454 25.36102 25.39188 25.42274 25.75104 25.78698 26.07984 26.24038 27.00046 27.33871 28.34092 28.39123 36.10774 36.16429 50.27688 50.42923 50.46529 66.95940 67.00711 67.02128 67.02595 67.03293 67.04788 216.05406 216.11641 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl Cl F F F F F F O O O N N C C C C C C C C C C C C C C C C H H H H H H H H -0.319432 -0.351086 -0.466920 -0.464799 -0.460967 -0.460645 -0.576991 -0.564468 -0.663466 -0.834670 -0.807746 -0.988562 -0.839974 0.764060 0.029923 -0.441566 -0.412826 0.625810 0.557490 1.173323 1.585037 1.487099 0.797979 0.729091 -0.271982 -0.105424 -0.176737 -0.231218 -0.033003 0.165904 0.201546 0.367121 0.284501 0.198903 0.170754 0.172092 0.161848 -0.00000 -9.8785 0.3157 1.9120 10.0668 -105.5111 -190.7456 -177.4942 4.7615 8.8487 -1.2245 52.4059 -32.8286 -19.5772 4.7615 8.8487 -1.2245 -563.6058 18.5824 13.6219 30.3735 -39.8487 126.6949 39.6019 -0.0631 7.9046 7.9035 -16648.4264 -2365.5137 -739.3244 -8.3187 469.1316 5.8650 -25.6430 55.2658 -26.5515 -4439.1622 -3992.5189 -522.4604 -109.6332 5.7977 23.1249 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-08-23T00:00:00.000 0 Single Point HexaflumuronCONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2469.8515636 RMSD=3.081e-09 Dipole=3.8885982,-0.1238074,0.7414913 Quadrupole=38.9394757,-24.3947884,-14.5446873,3.2307458,-6.8099795,1.0869655 PG=C01 [X(C16H8Cl2F6N2O3)] 0 -2.865933518 -2.7816299835 0.0731903711 0 -3.2374888118 2.551297355 -0.9870891644 0 -4.8589218704 1.2312886067 1.3051946771 0 -4.6764682111 -0.8850775653 1.7484311916 0 -6.7297135819 -1.4558951533 -0.0304082257 0 -6.9106574102 0.6906407933 -0.49542786 0 5.8352345757 -2.0130608311 -1.4260441756 0 5.5252690783 1.5920936255 1.6117103683 0 -4.3108905104 -0.1856462052 -0.3734374372 0 1.7735367506 2.35824987 -0.5862371998 0 3.5210770053 -1.3532178358 0.0851574855 0 1.2775441647 0.1317008463 -0.2636411702 0 3.4872682841 0.9075718723 -0.2738220883 0 -0.1241758691 0.1250730858 -0.3079927191 0 -2.923398986 -0.0755974139 -0.3142313414 0 -0.7447913909 -1.113336668 -0.0989973334 0 -0.9035238895 1.2567495236 -0.5677799747 0 -2.1261568611 -1.2070865346 -0.1134939989 0 -2.2879699011 1.1387997681 -0.5776661945 0 -5.0353331302 -0.0092159234 0.7663515755 0 5.6061873981 -0.2113525896 0.0857190788 0 2.1086211157 1.1992945073 -0.3873513938 0 4.1164583469 -0.2878515213 -0.0273981351 0 -6.5325573757 -0.2014121354 0.4619644629 0 6.4204934074 -1.1192740626 -0.5982230712 0 6.2696548346 0.7023147474 0.9082767396 0 7.7988204368 -1.1248078035 -0.4922943024 0 7.6432930592 0.7290700449 1.0607086943 0 8.4057475217 -0.1937907152 0.3484520716 0 -0.1472426475 -2.0013422541 0.0651029288 0 -0.4452542091 2.2109267491 -0.7686888009 0 1.7389684585 -0.7634690648 -0.1011373539 0 4.0600153742 1.7358496618 -0.3862314901 0 -7.1338684492 -0.0568466951 1.3606752814 0 8.3737972021 -1.8451760785 -1.0599511124 0 8.092862153 1.4547172344 1.7262914844 0 9.4840830209 -0.1879629531 0.4499599603