Gaussian 16 GINC-DEPAZ11 ALCAMI Optimization triafamone CONF21 octanol EM64L-G16RevC.01 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 104 104 680 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C14H13F3N4O5S)] C1[X(C14H13F3N4O5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 393.2338095999998 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2714,1.8484,-.5948;3.2243,.9139,1.5774;1.3739,3.7051,.8414;2.6888,2.7587,-.6242;-1.0142,2.3644,-.1768;.499,1.3374,-1.9311;.1809,-1.8634,-2.5883;-2.3794,-2.2092,2.3357;-4.0808,.1277,-1.1038;.7289,.6904,.4814;-1.9981,-.6267,-1.2736;-1.0415,-1.8008,.5319;-3.2631,-1.0375,.6724;1.767,-.2071,.1311;1.562,-1.2455,-.7807;3.0214,-.0816,.7118;.29,.7882,1.8795;1.4545,3.2392,-.4127;2.6122,-2.0959,-1.1114;.2565,-1.4518,-1.4586;4.0587,-.9428,.4231;3.8463,-1.9546,-.4998;-1.0154,-1.2508,-.6713;-2.2065,-1.6783,1.1514;-3.1046,-.5312,-.5332;-1.3003,-2.9273,2.9351;-5.2999,.3145,-.3858;.8006,1.5722,2.4343;.4942,-.1664,2.3563;-.7822,.9586,1.9251;1.2154,4.0248,-1.1334;2.4541,-2.8907,-1.8278;5.0199,-.8114,.903;4.6515,-2.6341,-.7431;-1.0136,-3.7912,2.3359;-1.6743,-3.265,3.8977;-.4316,-2.2877,3.0888;-5.1387,.8802,.5316;-5.7734,-.6374,-.1467;-5.9454,.8823,-1.0502; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6479580/Gau-486073.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6479580/" 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 triafamone CONF21 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 38 39 40 32 19 19 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 4 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 20 21 21 22 26 26 26 27 27 27 5 6 10 18 16 18 18 20 24 26 25 27 14 17 23 25 23 24 24 25 15 16 19 20 21 28 29 30 31 22 32 23 22 33 34 35 36 37 38 39 40 1.447 1.4487 1.6458 1.835 1.3347 1.3403 1.3413 1.2047 1.3093 1.4281 1.3087 1.4271 1.4162 1.4686 1.3107 1.3348 1.3232 1.3252 1.3254 1.3171 1.3971 1.388 1.3912 1.4854 1.3788 1.0877 1.0865 1.0866 1.0926 1.3846 1.0816 1.5092 1.3858 1.0823 1.0814 1.0898 1.0865 1.0897 1.0898 1.0897 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 5 5 5 6 6 10 24 25 1 1 14 23 23 24 10 10 15 14 14 19 2 2 14 10 10 10 28 28 29 1 1 1 3 3 4 15 15 22 7 7 15 16 16 22 19 19 21 11 11 12 8 8 12 9 9 11 8 8 8 35 35 36 9 9 9 38 38 39 1 1 1 1 1 1 8 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 6 10 18 10 18 18 26 27 14 17 17 25 24 25 15 16 16 19 20 20 14 21 21 28 29 30 29 30 30 3 4 31 4 31 31 22 32 32 15 23 23 22 33 33 21 34 34 12 20 20 12 13 13 11 13 13 35 36 37 36 37 37 38 39 40 39 40 40 122.1323 107.9991 105.8957 108.1372 104.9275 106.8092 118.9275 118.9325 119.204 119.5072 119.7864 113.6211 113.8365 114.8811 121.6641 120.109 118.22 119.9165 122.0084 118.0396 118.4324 119.164 122.4033 113.1569 107.6446 110.2072 108.7303 109.1959 107.7454 108.514 107.8262 109.7827 109.1072 110.744 110.7892 120.3613 119.7592 119.8523 122.0403 118.8039 118.9524 118.6934 119.9654 121.3343 120.3529 120.0135 119.6335 126.9338 117.1003 115.8278 120.1029 114.6889 125.2076 114.361 120.1862 125.4526 111.5147 105.5482 111.5005 109.3443 109.4578 109.3789 111.4134 111.5451 105.5599 109.452 109.3506 109.4262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 18 18 5 5 5 6 6 6 10 10 10 26 26 24 24 24 27 27 25 25 25 1 1 17 17 1 1 1 14 14 14 25 25 23 23 24 24 23 23 25 25 24 24 10 10 16 16 10 10 15 15 14 14 20 20 14 14 19 19 2 2 14 14 15 15 32 32 7 7 15 15 16 16 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 24 24 26 26 26 25 25 27 27 27 14 14 14 14 17 17 17 17 17 17 23 23 25 25 23 23 24 24 24 24 25 25 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 14 17 14 17 14 17 3 4 31 3 4 31 3 4 31 12 13 35 36 37 11 13 38 39 40 15 16 15 16 28 29 30 28 29 30 12 20 9 13 11 20 8 13 8 12 9 11 19 20 19 20 2 21 2 21 22 32 22 32 7 23 7 23 22 33 22 33 21 34 21 34 11 12 11 12 19 34 19 34 163.9658 -30.0397 29.9456 -164.0599 -82.5194 83.475 54.1122 172.1656 -67.0456 -175.4775 -57.4241 63.3647 -60.8271 57.2263 178.0152 -0.5813 179.6794 -61.5414 179.8218 61.1508 -178.6059 1.5518 61.1922 -61.4516 179.7899 -74.3222 106.6541 119.7231 -59.3007 -72.7906 167.0413 49.7906 93.1215 -27.0466 -144.2974 2.0998 177.6263 177.8784 -2.2889 -0.0901 -175.6659 178.1901 -2.0998 -178.3485 1.9275 -179.7173 0.459 179.188 1.3969 -1.7705 -179.5616 -1.3436 178.8419 179.5994 -0.215 2.7216 -179.1763 -179.4006 -1.2984 145.7323 -39.515 -32.0984 142.6543 -178.559 0.5001 1.2541 -179.6867 -1.671 178.4863 -179.7714 0.3859 -46.7326 129.2956 138.343 -45.6288 -0.3015 179.5418 -179.3473 0.496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 707 A 680 A 1090 707 3061.0359705684 40 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= 680 RedAO= T EigKep= 1.16D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.31D-07 NBFU= 678 Berny optimization. local minimum Step number 17 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00279 0.00598 0.01060 0.01202 0.01335 0.01690 0.01697 0.01876 0.02057 0.02077 0.02237 0.02278 0.02287 0.02322 0.02326 0.02412 0.02611 0.02756 0.02781 0.02894 0.03217 0.03515 0.04152 0.05234 0.06280 0.06546 0.07269 0.07873 0.08007 0.08408 0.09241 0.09666 0.10218 0.10409 0.10795 0.10824 0.13846 0.14100 0.15388 0.15970 0.15996 0.16000 0.16003 0.16004 0.16014 0.16031 0.16048 0.16091 0.16310 0.16591 0.18600 0.20835 0.21528 0.22129 0.23202 0.23561 0.23940 0.24287 0.24718 0.24841 0.24951 0.24988 0.25000 0.25019 0.25066 0.25217 0.25395 0.25938 0.26165 0.28288 0.28969 0.31577 0.32125 0.34105 0.34250 0.34590 0.34833 0.34847 0.34940 0.34995 0.35175 0.35219 0.35225 0.35279 0.35718 0.35804 0.35841 0.36160 0.37965 0.39592 0.41179 0.42194 0.43432 0.44286 0.46485 0.47917 0.48791 0.49021 0.54133 0.55974 0.56290 0.56859 0.57027 0.59253 0.60164 0.62372 0.62474 0.63795 0.66961 0.67763 0.93163 0.96878 1.01509 -2.01873865e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.75810 2.75788 3.15256 3.54945 2.55777 2.55591 2.55292 2.29456 2.50492 2.73805 2.50100 2.73640 2.70249 2.80306 2.49591 2.54449 2.52531 2.52156 2.52616 2.50970 2.65711 2.63318 2.64190 2.82117 2.61427 2.05847 2.05626 2.05599 2.06412 2.62787 2.04603 2.87552 2.63214 2.04707 2.04704 2.06110 2.05597 2.06040 2.06128 2.06138 2.05590 2.12577 1.88056 1.83824 1.88361 1.84103 1.88260 2.07026 2.07069 2.07423 2.07259 2.07870 1.98183 1.98566 1.99913 2.11894 2.10504 2.05921 2.09161 2.13542 2.05616 2.06719 2.07371 2.14223 1.95605 1.86344 1.90335 1.91729 1.92349 1.89852 1.88884 1.89328 1.90486 1.89828 1.93804 1.93935 2.10383 2.07468 2.10437 2.13144 2.07995 2.06885 2.07032 2.08186 2.13082 2.09846 2.09629 2.08844 2.21421 2.04765 2.02063 2.09445 1.99849 2.19016 1.99238 2.09707 2.19373 1.92623 1.82747 1.93022 1.92792 1.92297 1.92721 1.92558 1.92767 1.82781 1.92434 1.92797 1.92858 2.88866 -0.61411 0.56327 -2.93950 -1.41799 1.36243 1.01640 3.07315 -1.09468 -2.99781 -0.94106 1.17429 -0.98829 1.06846 -3.09937 -0.03706 3.11807 -1.04838 -3.12319 1.08401 -3.11865 0.01984 1.06018 -1.07177 3.13491 -1.35069 1.78708 2.15335 -0.99206 -1.38458 2.79853 0.75003 1.39491 -0.70517 -2.75367 0.05196 -3.13182 3.09787 -0.04041 -0.01778 -3.11775 3.12206 -0.03466 -3.11204 0.04395 -3.14121 -0.00311 3.11261 -0.02862 -0.02526 3.11669 -0.01454 3.13897 3.12336 -0.00631 0.04024 -3.12744 -3.10170 0.01381 2.58370 -0.64101 -0.55754 2.50094 -3.10669 0.01489 0.02294 -3.13867 -0.02343 3.11932 -3.13850 0.00425 -0.84598 2.25814 2.37623 -0.80284 -0.00784 3.13261 -3.12882 0.01162 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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 -0.00001 -0.00000 0.00001 -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 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00006 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00007 0.00006 0.00008 0.00007 0.00008 0.00007 -0.00009 -0.00007 -0.00006 -0.00010 -0.00008 -0.00007 -0.00009 -0.00007 -0.00006 -0.00006 0.00016 0.00001 0.00002 0.00003 0.00006 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00000 0.00030 0.00030 0.00033 0.00029 0.00029 0.00031 0.00002 -0.00005 -0.00007 0.00001 0.00000 0.00007 0.00018 -0.00006 -0.00015 0.00008 0.00003 -0.00005 -0.00000 -0.00005 -0.00002 -0.00006 -0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00005 0.00002 0.00005 -0.00001 0.00001 -0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00012 -0.00018 -0.00006 -0.00012 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00005 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00002 -0.00003 0.00002 0.00000 0.00004 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00004 -0.00004 -0.00002 0.00002 0.00002 -0.00000 -0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00000 0.00004 -0.00004 -0.00000 -0.00000 0.00001 -0.00006 0.00003 0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00000 0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00000 -0.00002 -0.00004 0.00006 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00004 0.00008 -0.00007 0.00005 -0.00009 0.00003 0.00018 0.00016 0.00015 0.00020 0.00017 0.00016 0.00020 0.00018 0.00017 0.00006 -0.00019 0.00016 0.00014 0.00016 0.00014 -0.00009 0.00005 0.00004 0.00005 0.00010 0.00001 -0.00003 -0.00011 0.00011 0.00012 0.00009 0.00023 0.00024 0.00021 -0.00014 -0.00014 0.00003 0.00028 -0.00004 -0.00005 -0.00015 0.00013 0.00025 -0.00001 0.00005 -0.00021 -0.00009 -0.00001 -0.00001 0.00008 0.00013 0.00004 0.00005 -0.00004 0.00005 0.00005 -0.00004 -0.00003 0.00005 0.00011 0.00014 0.00019 -0.00004 -0.00004 0.00005 0.00005 -0.00003 -0.00001 -0.00004 -0.00002 0.00020 0.00020 0.00014 0.00015 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 -0.00000 -0.00004 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00004 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00003 0.00014 0.00001 0.00011 -0.00001 0.00010 0.00009 0.00009 0.00009 0.00010 0.00009 0.00009 0.00011 0.00011 0.00011 0.00000 -0.00003 0.00017 0.00017 0.00019 0.00020 -0.00011 0.00004 0.00003 0.00004 0.00006 -0.00001 -0.00004 -0.00011 0.00041 0.00043 0.00042 0.00052 0.00053 0.00052 -0.00012 -0.00018 -0.00004 0.00029 -0.00004 0.00002 0.00003 0.00007 0.00011 0.00007 0.00008 -0.00027 -0.00009 -0.00005 -0.00002 0.00001 0.00013 0.00005 0.00006 -0.00002 0.00005 0.00003 0.00001 -0.00001 0.00010 0.00009 0.00014 0.00013 -0.00003 -0.00004 0.00005 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00007 0.00002 0.00008 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 2.75809 2.75787 3.15252 3.54944 2.55778 2.55590 2.55293 2.29455 2.50491 2.73807 2.50098 2.73641 2.70249 2.80309 2.49592 2.54450 2.52530 2.52158 2.52616 2.50970 2.65709 2.63318 2.64190 2.82118 2.61427 2.05846 2.05625 2.05599 2.06412 2.62787 2.04603 2.87554 2.63214 2.04707 2.04704 2.06109 2.05596 2.06039 2.06128 2.06138 2.05590 2.12578 1.88056 1.83821 1.88363 1.84105 1.88258 2.07029 2.07069 2.07425 2.07260 2.07871 1.98182 1.98566 1.99913 2.11893 2.10503 2.05921 2.09161 2.13544 2.05614 2.06718 2.07371 2.14223 1.95603 1.86344 1.90336 1.91729 1.92350 1.89853 1.88882 1.89328 1.90488 1.89828 1.93804 1.93933 2.10383 2.07469 2.10437 2.13143 2.07991 2.06889 2.07032 2.08187 2.13081 2.09846 2.09630 2.08843 2.21423 2.04763 2.02062 2.09447 1.99847 2.19016 1.99238 2.09706 2.19373 1.92625 1.82746 1.93021 1.92792 1.92299 1.92720 1.92558 1.92766 1.82780 1.92435 1.92797 1.92858 2.88869 -0.61397 0.56327 -2.93938 -1.41800 1.36252 1.01649 3.07324 -1.09460 -2.99772 -0.94097 1.17438 -0.98817 1.06857 -3.09926 -0.03706 3.11804 -1.04821 -3.12302 1.08420 -3.11845 0.01973 1.06022 -1.07174 3.13495 -1.35063 1.78707 2.15331 -0.99218 -1.38417 2.79895 0.75045 1.39543 -0.70464 -2.75314 0.05184 -3.13200 3.09783 -0.04013 -0.01782 -3.11773 3.12210 -0.03459 -3.11194 0.04403 -3.14113 -0.00338 3.11252 -0.02868 -0.02528 3.11671 -0.01442 3.13902 3.12341 -0.00634 0.04028 -3.12741 -3.10169 0.01381 2.58381 -0.64091 -0.55739 2.50107 -3.10672 0.01485 0.02298 -3.13863 -0.02345 3.11929 -3.13850 0.00424 -0.84591 2.25816 2.37631 -0.80281 -0.00786 3.13259 -3.12884 0.01160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001095 0.000241 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.312477e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 4 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 20 21 21 22 26 26 26 27 27 27 5 6 10 18 16 18 18 20 24 26 25 27 14 17 23 25 23 24 24 25 15 16 19 20 21 28 29 30 31 22 32 23 22 33 34 35 36 37 38 39 40 1.4595 1.4594 1.6683 1.8783 1.3535 1.3525 1.3509 1.2142 1.3255 1.4489 1.3235 1.448 1.4301 1.4833 1.3208 1.3465 1.3363 1.3344 1.3368 1.3281 1.4061 1.3934 1.398 1.4929 1.3834 1.0893 1.0881 1.088 1.0923 1.3906 1.0827 1.5217 1.3929 1.0833 1.0832 1.0907 1.088 1.0903 1.0908 1.0908 1.0879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 5 5 5 6 6 10 24 25 1 1 14 23 23 24 10 10 15 14 14 19 2 2 14 10 10 10 28 28 29 1 1 1 3 3 4 15 15 22 7 7 15 16 16 22 19 19 21 11 11 12 8 8 12 9 9 11 8 8 8 35 35 36 9 9 9 38 38 39 1 1 1 1 1 1 8 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 6 10 18 10 18 18 26 27 14 17 17 25 24 25 15 16 16 19 20 20 14 21 21 28 29 30 29 30 30 3 4 31 4 31 31 22 32 32 15 23 23 22 33 33 21 34 34 12 20 20 12 13 13 11 13 13 35 36 37 36 37 37 38 39 40 39 40 40 121.7978 107.748 105.3236 107.9228 105.4832 107.8653 118.6171 118.6419 118.8448 118.7508 119.1007 113.5503 113.7701 114.5415 121.406 120.6097 117.9839 119.8403 122.3505 117.8093 118.4411 118.8145 122.7409 112.0734 106.7672 109.0541 109.8527 110.2079 108.7774 108.2224 108.4767 109.1402 108.7634 111.0414 111.1164 120.5407 118.8705 120.5717 122.1226 119.1724 118.5364 118.6208 119.2819 122.0869 120.2328 120.1085 119.6587 126.8647 117.3218 115.7733 120.003 114.5049 125.487 114.155 120.1532 125.6915 110.3651 104.7065 110.5935 110.4614 110.1783 110.4208 110.3277 110.4471 104.7256 110.2565 110.4645 110.4994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 18 18 5 5 5 6 6 6 10 10 10 26 26 24 24 24 27 27 25 25 25 1 1 17 17 1 1 1 14 14 14 25 25 23 23 24 24 23 23 25 25 24 24 10 10 16 16 10 10 15 15 14 14 20 20 14 14 19 19 2 2 14 14 15 15 32 32 7 7 15 15 16 16 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 24 24 26 26 26 25 25 27 27 27 14 14 14 14 17 17 17 17 17 17 23 23 25 25 23 23 24 24 24 24 25 25 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 14 17 14 17 14 17 3 4 31 3 4 31 3 4 31 12 13 35 36 37 11 13 38 39 40 15 16 15 16 28 29 30 28 29 30 12 20 9 13 11 20 8 13 8 12 9 11 19 20 19 20 2 21 2 21 22 32 22 32 7 23 7 23 22 33 22 33 21 34 21 34 11 12 11 12 19 34 19 165.5077 -35.1859 32.2727 -168.4209 -81.2451 78.0613 58.2352 176.0784 -62.7207 -171.762 -53.9188 67.2821 -56.6248 61.2184 -177.5807 -2.1235 178.6524 -60.0677 -178.9454 62.1093 -178.6853 1.1368 60.7438 -61.408 179.6171 -77.3889 102.3921 123.3779 -56.8411 -79.3305 160.3437 42.9737 79.9223 -40.4035 -157.7735 2.9771 -179.4398 177.4951 -2.3156 -1.0185 -178.6341 178.8811 -1.986 -178.3069 2.5183 -179.9783 -0.1781 178.3394 -1.64 -1.4471 178.5735 -0.8332 179.85 178.9551 -0.3617 2.3053 -179.1889 -177.7144 0.7914 148.0353 -36.7269 -31.9445 143.2933 -178.0 0.8531 1.3143 -179.8326 -1.3424 178.7237 -179.8226 0.2435 -48.4711 129.3819 136.1478 -45.9993 -0.4489 179.4852 -179.2682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0550546931 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 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2714,1.8484,-.5948;3.2243,.9139,1.5774;1.3739,3.7051,.8414;2.6888,2.7587,-.6242;-1.0142,2.3644,-.1768;.499,1.3374,-1.9311;.1809,-1.8634,-2.5883;-2.3794,-2.2092,2.3357;-4.0808,.1277,-1.1038;.7289,.6904,.4815;-1.9981,-.6267,-1.2736;-1.0415,-1.8008,.5319;-3.2631,-1.0375,.6724;1.767,-.2071,.1311;1.562,-1.2455,-.7807;3.0214,-.0816,.7118;.29,.7882,1.8795;1.4545,3.2392,-.4127;2.6122,-2.0959,-1.1114;.2565,-1.4518,-1.4586;4.0587,-.9429,.4231;3.8463,-1.9546,-.4998;-1.0154,-1.2508,-.6713;-2.2065,-1.6783,1.1514;-3.1046,-.5312,-.5332;-1.3003,-2.9273,2.9351;-5.2999,.3145,-.3858;.8006,1.5722,2.4343;.4942,-.1664,2.3564;-.7822,.9586,1.9251;1.2154,4.0248,-1.1334;2.4541,-2.8907,-1.8278;5.0199,-.8114,.903;4.6515,-2.6341,-.7431;-1.0136,-3.7912,2.3359;-1.6743,-3.265,3.8977;-.4316,-2.2877,3.0889;-5.1387,.8802,.5316;-5.7734,-.6374,-.1467;-5.9454,.8823,-1.0502; 0.000000 3.783051 0.000000 2.593335 3.428742 0.000000 2.583248 2.921882 2.184590 0.000000 1.446973 4.811044 2.921861 3.750684 0.000000 1.448651 4.462713 3.749403 2.919420 2.534189 0.000000 4.214279 5.859067 6.647885 5.613485 5.011821 3.283041 0.000000 5.663852 6.459895 7.162343 7.689477 5.393942 6.250542 5.560666 0.000000 4.707619 7.821196 6.807023 7.278696 3.907216 4.808602 4.932600 4.492850 0.000000 1.645804 2.734572 3.103835 3.056364 2.504823 2.508313 4.030596 4.637668 5.095397 0.000000 3.426006 6.146121 5.882841 5.818014 3.334316 3.244291 2.829506 3.959419 2.221606 3.500219 0.000000 4.038541 5.163286 6.020336 6.003373 4.225138 4.276369 3.351674 2.282705 3.953660 3.056629 2.356533 0.000000 4.735758 6.834739 6.635002 7.177586 4.165588 5.154792 4.814078 2.218214 2.276167 4.354167 2.357080 2.353249 0.000000 2.643664 2.339250 3.995506 3.196314 3.800324 2.871552 3.557290 5.105009 5.986099 1.416242 4.040418 3.253903 5.126820 0.000000 3.357478 3.603755 5.212957 4.162684 4.475834 3.020667 2.357212 5.116243 5.816445 2.456593 3.646926 2.968086 5.043459 1.397077 0.000000 3.604827 1.334694 4.131557 3.156398 4.801960 3.919257 4.704678 6.027706 7.333595 2.429929 5.425353 4.415370 6.356966 1.388013 2.390041 0.000000 2.691885 2.952499 3.280290 3.988147 2.900574 3.855551 5.196547 4.039622 5.332872 1.468567 4.144748 3.208093 4.173136 2.495764 3.582020 3.095314 0.000000 1.834969 3.535567 1.340291 1.341312 2.629689 2.614423 5.691409 7.206810 6.387368 2.796867 5.254186 5.702964 6.459403 3.502956 4.501092 3.840273 3.552105 0.000000 4.615606 4.082070 6.244836 4.879599 5.823959 4.113940 2.854144 6.067283 7.052667 3.721196 4.841429 4.017087 6.230656 2.413688 1.391182 2.747554 4.759869 5.503814 0.000000 3.411448 4.860242 5.756061 4.933641 4.221524 2.839290 1.204691 4.681759 4.629533 2.928511 2.407934 2.401806 4.135248 2.521557 1.485423 3.772690 4.020174 4.953268 2.466721 0.000000 4.813650 2.340092 5.383873 4.083532 6.085431 4.838706 4.995357 6.834587 8.350405 3.709232 6.297930 5.173040 7.326701 2.424611 2.788298 1.378790 4.395578 4.997051 2.403531 4.272849 0.000000 5.220340 3.595801 6.320068 4.854980 6.510193 4.908147 4.219610 6.845750 8.218224 4.204370 6.043086 4.997843 7.263498 2.788436 2.408263 2.378333 5.082455 5.718772 1.384598 3.749524 1.385848 0.000000 3.356632 5.264729 5.705959 5.458861 3.648914 3.252546 2.341165 3.438269 3.388834 2.853037 1.310744 1.323199 2.627450 3.078084 2.579670 4.424450 3.516853 5.131029 3.750565 1.509223 5.199904 4.915299 0.000000 4.650522 6.032776 6.472751 6.841341 4.419231 5.090797 4.440682 1.309301 3.443918 3.830996 2.651450 1.325159 1.325356 4.358196 4.257018 5.483988 3.584180 6.327057 5.339902 3.595837 6.350152 6.280039 2.219039 0.000000 4.130847 6.826231 6.316081 6.662960 3.589092 4.293239 4.097898 3.401745 1.308729 4.149417 1.334784 2.646168 1.317098 4.927298 4.727402 6.267378 4.368605 5.917422 5.955141 3.605630 7.238565 7.095169 2.213989 2.227153 0.000000 6.143117 6.088507 7.451390 7.804622 6.145556 6.715986 5.816667 1.428056 5.777200 4.819328 4.846920 2.666730 3.541693 4.966861 4.982836 5.631936 4.177155 7.538081 5.689747 4.889321 6.242389 6.263531 3.987237 2.358479 4.585304 0.000000 5.782416 8.767877 7.585681 8.357654 4.755355 6.087859 6.295541 4.722806 1.427104 6.102504 3.546264 4.842562 2.663873 7.104938 7.048076 8.402764 6.050017 7.360483 8.302867 5.928255 9.477316 9.424153 4.570474 3.987936 2.357222 6.126501 0.000000 3.087323 2.653631 2.723050 3.785131 3.277011 4.382021 6.116662 4.941784 6.199387 2.143865 5.139642 4.288282 5.140911 3.066603 4.342273 3.260969 1.087715 3.363316 5.413734 4.959358 4.580971 5.506624 4.572952 4.610226 5.336715 4.990997 6.837480 0.000000 3.580273 3.037602 4.249352 4.717628 3.885493 4.543479 5.237142 3.525806 5.743647 2.074711 4.427177 2.891089 4.208595 2.563805 3.485117 3.016399 1.086488 4.493111 4.498262 4.032734 4.128686 4.753060 3.552705 3.321384 4.629646 3.343339 6.428259 1.767076 0.000000 2.872621 4.021806 3.656009 4.667681 2.539344 4.081094 5.409495 3.571371 4.554712 2.107068 3.771391 3.102036 3.421849 3.328000 4.204190 4.125762 1.086585 3.958480 5.483849 4.282392 5.413519 5.982468 3.417263 3.095263 3.695445 4.048288 5.115185 1.772287 1.755211 0.000000 2.432685 4.589380 2.006855 2.008271 2.939936 2.893390 6.152906 7.988802 6.575591 3.736693 5.655318 6.465639 6.996120 4.451141 5.293474 4.850687 4.517674 1.092584 6.278102 5.569443 5.931702 6.563286 5.746498 7.032497 6.307166 8.438818 7.534927 4.349250 5.501357 4.769385 0.000000 5.361390 5.163688 7.196962 5.781005 6.509383 4.659420 2.607941 6.415859 7.234692 4.597134 5.025510 4.356134 6.509417 3.392876 2.144551 3.829182 5.653539 6.370110 1.081633 2.652674 3.381664 2.139621 4.008026 5.662832 6.175995 6.064876 8.513437 6.388829 5.363838 6.275046 7.059859 0.000000 5.645046 2.579890 5.804794 4.529054 6.903801 5.752168 6.059005 7.665324 9.366534 4.565714 7.350108 6.152855 8.289344 3.397446 3.870474 2.136162 5.087733 5.554386 3.391892 5.355155 1.082314 2.156847 6.252685 7.282481 8.255209 6.967938 10.460774 5.082232 4.796939 6.151637 6.481549 4.285294 0.000000 6.269027 4.473247 7.310161 5.740139 7.576704 5.867475 4.897453 7.687260 9.165748 5.285697 6.966250 5.893270 8.197199 3.869796 3.387453 3.359948 6.132982 6.695257 2.141102 4.607204 2.138197 1.081362 5.833702 7.178801 8.038853 7.002814 10.385231 6.528246 5.742779 7.039355 7.503383 2.463908 2.483425 0.000000 6.484297 6.377517 8.008005 8.085268 6.648748 6.840898 5.421374 2.090077 6.049563 5.153684 4.900244 2.686513 3.925651 5.043644 4.777857 5.716690 4.783221 7.941894 5.282476 4.635160 6.123750 5.918820 3.936674 2.700087 4.819907 1.089771 6.529737 5.662785 3.925982 4.773180 8.837169 5.492983 6.880104 6.550764 0.000000 7.079206 6.844165 8.198423 8.704531 6.980501 7.738176 6.890135 2.012860 6.505062 5.752502 5.814427 3.724643 4.229488 5.948076 6.036509 6.506444 4.935621 8.406762 6.695650 5.975412 7.094528 7.178522 5.036566 3.215984 5.399201 1.086494 6.656273 5.627175 4.084055 4.746112 9.316863 7.068616 7.733111 7.870864 1.775521 0.000000 5.583123 5.089228 6.650145 6.999297 5.713694 6.261550 5.725841 2.089821 6.060419 4.124882 4.923804 2.673434 3.926807 4.232104 4.475987 4.737196 3.383035 6.809224 5.190750 4.674600 5.392396 5.593701 3.943981 2.697246 4.832069 1.089660 6.522656 4.104358 2.427715 3.466382 7.771013 5.732794 6.056153 6.375108 1.779350 1.775811 0.000000 5.610316 8.428209 7.105655 8.132299 4.440312 6.169123 6.749824 4.518070 2.088072 5.870937 3.923404 4.896410 2.686174 7.002223 7.151266 8.218611 5.594258 7.065891 8.463642 6.205449 9.377012 9.477881 4.794860 3.940593 2.695139 5.916669 1.089839 6.274909 6.012887 4.574626 7.282570 8.799944 10.305224 10.479709 6.488057 6.365171 6.223512 0.000000 6.551292 9.291772 8.421243 9.130691 5.626859 6.813722 6.551205 4.489092 2.089526 6.666159 3.939898 4.919807 2.670654 7.557720 7.387797 8.854073 6.549955 8.206136 8.565948 6.224436 9.853343 9.715840 4.826015 3.935910 2.698729 5.894848 1.089659 7.400064 6.765333 5.634848 8.458895 8.694612 10.845625 10.631144 6.226240 6.329602 6.459635 1.779341 0.000000 6.307872 9.538791 8.069619 8.845964 5.222658 6.520236 6.887407 5.808465 2.012226 6.850509 4.231793 5.809476 3.721260 7.878000 7.807755 9.188996 6.889963 7.792260 9.061197 6.639124 10.275424 10.209206 5.385083 5.038212 3.214926 7.209191 1.086531 7.624053 7.360227 5.959625 7.820434 9.240836 11.265958 11.169339 7.591513 7.741080 7.588340 1.775676 1.776359 0.000000 C14H13F3N4O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7648,-1.7563,.2535;3.258,.368,-1.6393;2.2942,-2.919,-1.4884;3.3401,-1.9346,.1576;-.3376,-2.5258,-.2816;.8859,-1.464,1.6672;-.2964,1.3318,2.9177;-3.0207,1.8644,-1.9006;-3.8752,-1.4645,.9932;.8403,-.3344,-.5719;-2.0841,-.1985,1.3466;-1.5599,1.5174,-.1812;-3.4807,.1983,-.5103;1.5956,.7368,-.0354;1.1388,1.4829,1.0539;2.8137,1.0831,-.6036;.3981,-.2861,-1.9715;2.2841,-2.6953,-.167;1.9183,2.5169,1.5624;-.1476,1.1797,1.7319;3.5763,2.1316,-.1345;3.1202,2.8485,.9603;-1.3382,.7801,.8949;-2.6643,1.1901,-.8364;-3.1442,-.461,.5791;-2.2087,2.9581,-2.3294;-5.0169,-1.8489,.228;1.089,-.7741,-2.6554;.3089,.7595,-2.2528;-.5838,-.7407,-2.0708;2.3009,-3.638,.3852;1.5682,3.0842,2.4142;4.5184,2.3704,-.6109;3.7099,3.6691,1.3455;-2.1558,3.7383,-1.5704;-2.6958,3.352,-3.2171;-1.2011,2.6313,-2.5849;-4.7351,-2.1619,-.7772;-5.7469,-1.0424,.1657;-5.453,-2.691,.7583; 0.2627967 0.1620766 0.1357306 -89.09421 -24.73184 -24.73134 -24.71430 -19.18729 -19.18420 -19.15223 -19.15150 -19.14411 -14.38681 -14.33137 -14.33033 -14.32887 -10.38161 -10.32442 -10.32158 -10.29123 -10.28133 -10.27677 -10.24983 -10.22415 -10.22062 -10.21274 -10.21251 -10.19920 -10.19643 -10.19514 -8.15718 -6.11989 -6.11964 -6.11787 -1.31103 -1.26052 -1.25005 -1.16465 -1.13502 -1.12184 -1.08564 -1.05378 -1.03120 -0.98868 -0.93058 -0.91805 -0.88966 -0.80145 -0.78609 -0.77397 -0.76031 -0.75307 -0.73075 -0.72101 -0.68186 -0.65989 -0.64605 -0.63303 -0.61195 -0.60489 -0.59912 -0.59765 -0.58609 -0.56728 -0.55170 -0.54554 -0.53267 -0.52664 -0.52381 -0.52165 -0.49994 -0.49707 -0.49040 -0.48935 -0.48273 -0.47760 -0.47173 -0.46955 -0.45184 -0.45037 -0.44978 -0.44668 -0.44019 -0.43444 -0.42786 -0.42339 -0.41724 -0.40695 -0.39739 -0.39254 -0.38683 -0.38445 -0.37987 -0.37176 -0.36708 -0.36570 -0.36342 -0.34821 -0.33599 -0.31396 -0.30532 -0.30261 -0.30057 -0.29311 -0.28422 -0.27362 -0.26780 -0.09283 -0.05374 -0.03735 -0.02819 0.00089 0.00548 0.01068 0.01349 0.01733 0.02262 0.02455 0.02727 0.03228 0.03361 0.03995 0.04482 0.04561 0.05212 0.05506 0.05680 0.06183 0.06413 0.06720 0.07019 0.07374 0.07750 0.07961 0.08440 0.08974 0.09408 0.09747 0.09837 0.10114 0.10414 0.11048 0.11234 0.11443 0.11801 0.12350 0.12653 0.12998 0.13202 0.13381 0.13643 0.14413 0.14719 0.15052 0.15120 0.15589 0.15801 0.15947 0.16241 0.16617 0.16935 0.17083 0.17334 0.17614 0.17964 0.18056 0.18555 0.18653 0.18996 0.19302 0.19565 0.19933 0.20197 0.20399 0.20503 0.21191 0.21681 0.21909 0.22068 0.22439 0.22555 0.22821 0.23142 0.23504 0.23903 0.23975 0.24247 0.24721 0.25086 0.25444 0.25746 0.26182 0.26292 0.26995 0.27074 0.27496 0.27785 0.27955 0.28344 0.28547 0.28928 0.29236 0.29573 0.29799 0.30219 0.30422 0.30679 0.30730 0.31357 0.31561 0.31720 0.31915 0.32255 0.32507 0.32541 0.33146 0.33271 0.33849 0.34217 0.34492 0.34881 0.35040 0.35408 0.36272 0.36460 0.36669 0.36912 0.37506 0.37757 0.38443 0.38880 0.39238 0.39404 0.39650 0.40237 0.40430 0.40884 0.41258 0.41543 0.41944 0.42155 0.42226 0.42966 0.43606 0.44004 0.44555 0.44776 0.45188 0.45730 0.46066 0.46694 0.47301 0.47631 0.47927 0.48184 0.48925 0.49216 0.50036 0.50840 0.52035 0.52326 0.52928 0.53917 0.54069 0.55120 0.55719 0.56220 0.56526 0.57017 0.57861 0.58480 0.59138 0.59780 0.60595 0.60817 0.61504 0.62353 0.62615 0.63514 0.64100 0.64484 0.64842 0.65760 0.65967 0.67120 0.67363 0.67809 0.67987 0.69169 0.69600 0.70398 0.71154 0.71500 0.71862 0.72433 0.73305 0.73664 0.73856 0.74923 0.75432 0.75939 0.76709 0.76838 0.77807 0.78458 0.78922 0.80027 0.80622 0.81381 0.81408 0.82563 0.83261 0.83483 0.84434 0.85680 0.86284 0.87497 0.88062 0.89988 0.90614 0.91335 0.92315 0.92522 0.92905 0.93889 0.95151 0.95428 0.95846 0.97061 0.97645 0.97920 0.98584 0.99541 0.99656 1.00606 1.02264 1.03165 1.03639 1.04244 1.04550 1.05608 1.06183 1.06993 1.07463 1.08060 1.08345 1.08940 1.09676 1.10869 1.11595 1.12678 1.13353 1.13615 1.14815 1.15593 1.16900 1.17797 1.18263 1.19217 1.20104 1.20391 1.21845 1.22333 1.23065 1.23512 1.24574 1.24972 1.26522 1.27408 1.27992 1.29517 1.30320 1.31289 1.32103 1.32233 1.33329 1.33742 1.34907 1.35515 1.36510 1.37108 1.38243 1.38676 1.39137 1.39972 1.40602 1.41119 1.42676 1.43869 1.44662 1.45631 1.45719 1.46515 1.47820 1.48486 1.50008 1.50875 1.51232 1.52303 1.52843 1.53994 1.54551 1.55168 1.56079 1.56501 1.56659 1.56798 1.57861 1.58454 1.59296 1.59752 1.61472 1.62668 1.63817 1.64215 1.64802 1.66093 1.66391 1.66786 1.67474 1.68846 1.69573 1.70757 1.71070 1.72163 1.72570 1.73464 1.73823 1.74148 1.74491 1.75033 1.76062 1.76104 1.77895 1.78951 1.80042 1.80729 1.82633 1.83070 1.83925 1.84374 1.85339 1.86686 1.88546 1.88933 1.90071 1.90694 1.91042 1.91904 1.92865 1.93531 1.95144 1.96074 1.97504 1.98971 1.99618 2.00466 2.01780 2.03546 2.04861 2.05824 2.06296 2.06670 2.07153 2.09342 2.10856 2.11624 2.12208 2.12747 2.14501 2.14763 2.15682 2.16895 2.19729 2.20392 2.21338 2.22271 2.22685 2.23829 2.25342 2.27793 2.29127 2.33052 2.36185 2.37666 2.40711 2.41077 2.41831 2.42785 2.43714 2.44497 2.44744 2.47287 2.50169 2.51425 2.51631 2.53042 2.53291 2.53516 2.54904 2.56137 2.57255 2.60261 2.61156 2.62910 2.63885 2.66157 2.67290 2.68660 2.70515 2.70950 2.71223 2.71399 2.72435 2.73709 2.74523 2.75143 2.75416 2.76115 2.76523 2.77453 2.78668 2.79277 2.80124 2.80703 2.80987 2.82245 2.83213 2.83557 2.84817 2.85126 2.85961 2.86236 2.87096 2.87731 2.88294 2.88806 2.90197 2.91366 2.91866 2.93193 2.95654 2.97721 3.00106 3.01847 3.02773 3.04334 3.05771 3.07009 3.08176 3.09059 3.09798 3.11326 3.12867 3.14122 3.16328 3.17883 3.19287 3.21342 3.22920 3.26075 3.26461 3.27256 3.30830 3.31139 3.35059 3.37985 3.39286 3.40754 3.42496 3.47446 3.47749 3.51209 3.55344 3.56300 3.59919 3.61432 3.63245 3.66516 3.68328 3.69328 3.72826 3.75001 3.76312 3.78428 3.78806 3.78971 3.79184 3.80544 3.80854 3.81377 3.81753 3.82388 3.82972 3.84530 3.87250 3.95839 3.98152 3.99250 3.99518 4.00023 4.01322 4.02130 4.02703 4.04538 4.06868 4.08120 4.12325 4.12913 4.13442 4.15112 4.15826 4.20894 4.31998 4.45036 4.46105 4.52408 4.53684 4.67589 4.85296 4.86705 4.90895 4.93721 4.97101 4.98899 5.01537 5.03124 5.06960 5.09680 5.11759 5.13484 5.18920 5.20857 5.22818 5.28877 5.34464 5.40701 5.44385 5.75179 5.80848 5.89082 6.30071 6.35178 6.35961 6.37706 6.40704 6.50357 6.53358 6.74710 6.80268 8.26545 17.41698 17.46360 17.58856 23.59324 23.63835 23.85040 23.86119 23.90928 23.92958 23.93408 23.93658 23.96640 23.99253 24.01042 24.06828 24.09335 24.19452 35.55918 35.58454 35.71587 35.73194 49.88798 49.92656 49.94080 49.99016 50.00473 66.75091 66.79238 66.81841 189.40200 1-A. 2.6700 4.0131 -7.1806 8.6485 -139.7300 -137.3243 -175.0066 7.2260 7.0979 -4.7947 10.9569 13.3627 -24.3197 7.2260 7.0979 -4.7947 -10.8981 -18.6873 -99.8025 42.8236 -15.8169 12.8623 17.0133 9.7362 -8.1938 8.3540 -5257.1217 -2827.7875 -1835.6711 359.7013 -109.2560 -135.7401 -69.9734 23.3092 -71.8054 -1169.5491 -1348.2685 -754.9533 5.7955 102.5529 -37.1660 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2799,1.8804,-.6368;3.1531,.9247,1.6044;1.403,3.6656,.9436;2.7361,2.843,-.5978;-1.0283,2.4097,-.2644;.5577,1.395,-1.9848;.2049,-1.9759,-2.626;-2.3507,-2.1853,2.3845;-4.0949,.102,-1.1223;.6591,.6606,.4364;-2.0154,-.7115,-1.3147;-1.037,-1.8627,.5199;-3.2551,-1.0326,.6912;1.7309,-.2307,.117;1.5658,-1.2711,-.8144;2.9776,-.0869,.7224;.2288,.7943,1.8496;1.4857,3.2924,-.3538;2.6456,-2.1019,-1.1279;.2642,-1.5331,-1.497;4.0435,-.9253,.4487;3.8709,-1.9389,-.4909;-1.0225,-1.3371,-.7087;-2.1932,-1.6927,1.164;-3.1111,-.5692,-.5451;-1.2647,-2.9433,2.9724;-5.3096,.3371,-.37;.8856,1.4525,2.417;.2467,-.2053,2.2791;-.7924,1.1686,1.876;1.2288,4.1211,-1.0173;2.5045,-2.8897,-1.8571;4.9879,-.7639,.9542;4.6968,-2.5998,-.7243;-1.0366,-3.8167,2.3603;-1.6377,-3.2492,3.9476;-.3775,-2.3193,3.083;-5.0932,.9189,.527;-5.7809,-.6093,-.1017;-5.948,.9028,-1.0453; 0.000000 3.767172 0.000000 2.635547 3.318430 0.000000 2.638437 2.950218 2.197693 0.000000 1.459521 4.814737 2.991242 3.803885 0.000000 1.459405 4.454159 3.800722 2.960701 2.550450 0.000000 4.339798 5.916248 6.782674 5.808859 5.131533 3.449503 0.000000 5.707635 6.369622 7.099228 7.749421 5.466218 6.353546 5.628507 0.000000 4.747281 7.787487 6.869781 7.379063 3.932652 4.905323 5.006745 4.535572 0.000000 1.668266 2.766578 3.136935 3.185306 2.529380 2.532084 4.066461 4.577495 5.034093 0.000000 3.527839 6.157242 5.995372 5.977080 3.438008 3.392258 2.871995 3.995998 2.241216 3.478800 0.000000 4.133079 5.148073 6.057644 6.134280 4.343834 4.407837 3.384083 2.303582 3.988409 3.041554 2.376557 0.000000 4.769181 6.762445 6.620819 7.251013 4.209735 5.252788 4.885260 2.239197 2.298082 4.272423 2.379788 2.374551 0.000000 2.670256 2.360100 3.996507 3.312017 3.838042 2.904633 3.591455 5.061700 5.965405 1.430095 4.039243 3.238328 5.082625 0.000000 3.408323 3.632009 5.242874 4.282800 4.536547 3.081260 2.372942 5.138787 5.832955 2.473442 3.659010 2.984089 5.056175 1.406081 0.000000 3.604921 1.353516 4.075487 3.222727 4.822287 3.921882 4.740097 5.962925 7.311576 2.452779 5.428658 4.394510 6.304191 1.393419 2.399446 0.000000 2.713644 2.937448 3.231653 4.058754 2.942543 3.895013 5.263649 3.977192 5.292027 1.483314 4.161303 3.229568 4.100921 2.511721 3.626303 3.098883 0.000000 1.878286 3.495825 1.352528 1.350945 2.665915 2.668589 5.878686 7.226397 6.473945 2.869433 5.404845 5.805359 6.501780 3.562892 4.587366 3.847578 3.560167 0.000000 4.657910 4.108955 6.252934 4.974082 5.882001 4.161954 2.866508 6.107890 7.091605 3.744938 4.867513 4.041512 6.266643 2.426480 1.398032 2.755774 4.805663 5.571637 0.000000 3.520203 4.899501 5.854887 5.105793 4.328499 2.982931 1.214229 4.725333 4.670714 2.950640 2.429988 2.422725 4.174246 2.540134 1.492897 3.792095 4.076475 5.107280 2.476013 0.000000 4.818169 2.356016 5.319139 4.123694 6.111780 4.843196 5.029162 6.798514 8.352027 3.737534 6.313899 5.166721 7.303430 2.437331 2.802490 1.383413 4.412615 4.997533 2.413383 4.293970 0.000000 5.244367 3.620174 6.289557 4.915891 6.554690 4.931931 4.242569 6.858297 8.247266 4.234712 6.069059 5.011471 7.280032 2.804821 2.421589 2.387453 5.119871 5.751043 1.390608 3.766307 1.392867 0.000000 3.471745 5.282158 5.799954 5.622482 3.773069 3.404361 2.364536 3.471461 3.417852 2.851256 1.320781 1.336339 2.652732 3.080037 2.591261 4.428513 3.557112 5.277189 3.770315 1.521661 5.212766 4.935036 0.000000 4.703745 5.968867 6.456951 6.926363 4.497460 5.197676 4.493921 1.325548 3.473388 3.768722 2.671690 1.334354 1.336787 4.316444 4.268664 5.432383 3.538549 6.378770 5.369705 3.625602 6.324263 6.290635 2.236909 0.000000 4.184154 6.789092 6.366038 6.770189 3.645670 4.403490 4.159959 3.431059 1.323475 4.085352 1.346485 2.666273 1.328075 4.898711 4.736898 6.237905 4.329924 6.006552 5.985633 3.636999 7.232011 7.115248 2.231285 2.241780 0.000000 6.219220 6.029058 7.410078 7.888855 6.259943 6.834842 5.868375 1.448914 5.835198 4.808392 4.891090 2.689643 3.579954 4.948190 5.014735 5.587362 4.178613 7.583619 5.728080 4.929660 6.214337 6.275160 4.023493 2.386670 4.627895 0.000000 5.804721 8.709805 7.606781 8.429986 4.757783 6.176713 6.391423 4.764972 1.448041 6.031630 3.583835 4.887356 2.687582 7.080111 7.074948 8.369672 5.984089 7.410105 8.355127 5.986258 9.473336 9.459194 4.614885 4.023099 2.384459 6.188144 0.000000 3.142462 2.465849 2.708490 3.800884 3.430545 4.414291 6.135926 4.869141 6.257433 2.145034 5.198464 4.276228 5.128373 2.972822 4.280459 3.101278 1.089294 3.379650 5.319567 4.961773 4.415904 5.373028 4.603490 4.576178 5.369768 4.924982 6.884158 0.000000 3.585105 3.190479 4.254888 4.875024 3.864325 4.564858 5.215066 3.267711 5.523856 2.077374 4.276476 2.736712 3.933040 2.622575 3.527787 3.145646 1.088126 4.549800 4.578131 4.002748 4.275978 4.879834 3.437755 3.067378 4.402584 3.203362 6.179329 1.782032 0.000000 2.823171 3.962379 3.453121 4.623200 2.485388 4.096288 5.581337 3.733032 4.586246 2.106568 3.900122 3.329829 3.509174 3.379246 4.330297 4.137684 1.087984 3.830411 5.616023 4.448914 5.459629 6.083204 3.607191 3.264387 3.775934 4.281654 5.112789 1.785785 1.769147 0.000000 2.463012 4.559998 2.020713 2.020239 2.930933 2.969497 6.388299 8.009758 6.671300 3.796411 5.828200 6.580509 7.041743 4.525196 5.406526 4.877770 4.504088 1.092286 6.383205 5.755919 5.961375 6.631847 5.912311 7.090045 6.407564 8.487698 7.582128 4.362741 5.527088 4.601541 0.000000 5.402950 5.191583 7.213146 5.873998 6.565197 4.708016 2.591182 6.485351 7.283002 4.611988 5.046612 4.387144 6.566267 3.400862 2.142068 3.838443 5.700040 6.443345 1.082713 2.643677 3.397697 2.153516 4.021091 5.712085 6.216178 6.126490 8.583957 6.304263 5.423254 6.424635 7.175265 0.000000 5.629301 2.576958 5.698447 4.526556 6.910260 5.738070 6.096211 7.610545 9.357271 4.586481 7.361842 6.139642 8.251603 3.404904 3.885342 2.133834 5.087120 5.516364 3.407627 5.377102 1.083265 2.171762 6.262432 7.243915 8.238868 6.922260 10.440508 4.886843 4.954411 6.164137 6.471591 4.311579 0.000000 6.291976 4.497533 7.272285 5.786602 7.621287 5.888966 4.917628 7.713838 9.206103 5.317942 6.997732 5.913376 8.227593 3.888068 3.402501 3.370928 6.173163 6.720619 2.149076 4.624191 2.146330 1.083248 5.857059 7.201422 8.069619 7.023063 10.434548 6.388598 5.878541 7.148026 7.568592 2.484700 2.504463 0.000000 6.570492 6.372212 7.996410 8.205794 6.757013 6.970147 5.458302 2.094958 6.069415 5.159768 4.909725 2.684241 3.931797 5.054701 4.830198 5.719041 4.808671 8.016653 5.354081 4.667490 6.149860 5.978152 3.945517 2.698194 4.826057 1.090687 6.554959 5.609154 3.833463 5.014711 8.919024 5.584326 6.898558 6.623214 0.000000 7.141766 6.772218 8.129143 8.769567 7.080596 7.847334 6.944685 2.020745 6.555271 5.735017 5.854344 3.745952 4.258324 5.927166 6.070522 6.457743 4.922915 8.429043 6.739674 6.017098 7.065246 7.194523 5.070999 3.237215 5.434776 1.087970 6.707135 5.551190 3.949672 4.952026 9.337461 7.140108 7.683401 7.897709 1.789669 0.000000 5.648523 5.017432 6.600450 7.063464 5.830300 6.352403 5.748925 2.097492 6.112811 4.118171 4.960571 2.685714 3.956952 4.195755 4.479350 4.670390 3.403478 6.839149 5.188246 4.691084 5.331722 5.564701 3.969570 2.715169 4.868096 1.090317 6.580713 4.033098 2.346271 3.714127 7.802062 5.747664 5.978114 6.349986 1.788519 1.788925 0.000000 5.581066 8.316357 7.065289 8.140339 4.401394 6.202254 6.811128 4.539529 2.093809 5.758805 3.939865 4.918295 2.685818 6.932336 7.137010 8.135577 5.485261 7.049164 8.470648 6.229778 9.321231 9.463468 4.815252 3.954226 2.700439 5.962597 1.090784 6.293047 5.731285 4.514261 7.253081 8.826880 10.229474 10.478107 6.499414 6.404136 6.265524 0.000000 6.574047 9.223940 8.424759 9.203521 5.632845 6.909526 6.638567 4.520123 2.095321 6.586106 3.957392 4.945935 2.680949 7.524531 7.410821 8.812757 6.472614 8.251711 8.618988 6.272478 9.844895 9.750743 4.851909 3.955713 2.706727 5.940810 1.090836 7.418742 6.493361 5.653110 8.506018 8.770979 10.821579 10.683315 6.233598 6.366467 6.501076 1.789874 0.000000 6.317377 9.479032 8.101031 8.909485 5.204300 6.591608 6.974572 5.851545 2.020227 6.775583 4.259582 5.849431 3.743363 7.848658 7.825373 9.152695 6.822417 7.838917 9.104108 6.687998 10.266655 10.236874 5.421377 5.071122 3.235008 7.270958 1.087937 7.680368 7.117157 5.931691 7.865487 9.299849 11.241460 11.210892 7.615372 7.793997 7.645652 1.789755 1.790176 0.000000 C14H13F3N4O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8084,-1.7807,.31;3.1923,.3608,-1.6706;2.3529,-2.8471,-1.5403;3.4365,-1.9495,.1479;-.2974,-2.6004,-.1753;.9772,-1.4787,1.7279;-.3321,1.4693,2.9503;-3.0077,1.7854,-1.9915;-3.8767,-1.4932,1.0197;.7735,-.3353,-.5221;-2.1245,-.1465,1.3931;-1.5935,1.5455,-.189;-3.4725,.1386,-.5473;1.5449,.7635,-.0292;1.1125,1.5282,1.0687;2.7568,1.1041,-.6266;.3531,-.3409,-1.9446;2.3666,-2.6994,-.1959;1.9093,2.5734,1.5453;-.1839,1.2687,1.7619;3.5366,2.1593,-.1881;3.1053,2.8952,.913;-1.382,.8412,.9268;-2.6697,1.1559,-.875;-3.1554,-.4703,.5896;-2.2148,2.9219,-2.4147;-4.9933,-1.9424,.2145;1.1548,-.6648,-2.6071;.0603,.6781,-2.1895;-.5125,-.9905,-2.0566;2.3889,-3.6697,.305;1.5674,3.1436,2.3998;4.4685,2.3763,-.6961;3.707,3.7197,1.2757;-2.2335,3.7024,-1.6531;-2.695,3.2692,-3.3271;-1.1873,2.6185,-2.6173;-4.646,-2.2673,-.7672;-5.7319,-1.1466,.1094;-5.4126,-2.7809,.7664; 0.2562109 0.1604008 0.1346230 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= 700 693 700 700 700 MxSgAt= 40 MxSgA2= 40. 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= 680 RedAO= T EigKep= 1.43D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.56D-07 NBFU= 678 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= 702 698 702 702 702 MxSgAt= 40 MxSgA2= 40. 1 1.05046894e+00 1.57888461e+00 -2.82508333e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 9 9 9 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000386882 -0.000233892 0.000258470 0.001875012 0.010660123 0.009425546 0.000533892 0.004309153 0.011139645 0.010874746 -0.002485874 -0.001257498 -0.012834907 0.004892894 0.003842035 0.001714301 -0.003550886 -0.011964123 -0.000668352 -0.006082732 -0.015769298 -0.007532741 -0.002120207 0.010974999 -0.004360274 0.006762029 -0.010152832 -0.002881484 -0.001404085 0.001213055 -0.000049771 0.003935000 -0.010517109 0.009056309 -0.005571033 0.006678815 -0.010528845 0.001261812 0.007036110 0.002505767 -0.003636344 0.001773614 -0.000649895 -0.000321929 -0.003296307 0.000125907 -0.006243356 -0.004347401 -0.002989604 0.000151628 0.009464447 -0.001566688 0.008465218 -0.007465713 0.001133347 -0.004451621 -0.002490981 0.002828679 0.002098574 0.008831985 0.004987555 0.000187178 0.002112262 0.003028450 -0.003261383 -0.001576970 0.004598906 -0.001247486 -0.005313016 0.000540804 0.001112447 -0.003480275 0.002201824 -0.001420719 0.000543699 0.008495043 -0.006459379 0.006822920 -0.011424672 0.002704690 0.004671724 0.002278590 0.001773699 -0.000850118 0.000750407 -0.001941393 -0.000829538 -0.001632393 0.000380061 -0.001610953 -0.000496820 0.000196543 -0.000664466 -0.001595225 0.000132939 -0.000988655 0.000134285 0.001273021 0.001036752 0.001097805 -0.000891565 -0.000262372 -0.000645770 -0.000230603 -0.002200053 -0.001666922 0.000112364 0.001123954 0.000204187 0.002059351 -0.000869558 0.002033244 0.000365264 0.000960132 0.000887750 -0.002062011 -0.000161237 0.000024433 0.000782509 -0.001841691 0.015769298 0.004889772 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1834.57229393151 -1834.57229560895 -0.000001677449 -1834.57229560059 0.000000008365 -1834.57229563121 -0.000000030623 -1834.57229563183 -0.000000000613 -1834.57229563224 -0.000000000414 -1834.57229563267 -0.000000000430 -1834.57229563252 0.000000000149 -1834.57229563252 0.000000000001 -1834.57229563 9 1.828884052406e+03 -1.038792653700e+04 3.689206023704e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414564777 LenY= 1414064221 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) PT191722.300S Mon Sep 9 06:41:28 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S F F F O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.683715 -0.122566 -0.055571 -0.041509 -0.023259 -0.055813 -0.216288 -0.136407 -0.111468 0.197015 0.030010 0.134810 -0.182358 -0.974245 0.414468 0.164770 -0.310577 -0.422000 0.399119 -0.212650 -0.118212 -0.368608 -1.195803 0.242723 0.170697 -0.265167 -0.238167 0.223378 0.207910 0.227948 0.310132 0.173201 0.181853 0.178986 0.188005 0.189767 0.179759 0.183302 0.181993 0.187106 -0.00000 -89.09567 -24.73224 -24.73206 -24.71288 -19.18668 -19.18409 -19.15379 -19.15369 -19.14676 -14.38870 -14.33466 -14.33441 -14.33333 -10.38626 -10.32762 -10.32543 -10.29616 -10.28463 -10.28182 -10.25419 -10.22599 -10.22277 -10.21742 -10.21311 -10.20318 -10.20038 -10.19898 -8.15784 -6.12055 -6.12030 -6.11865 -1.30542 -1.25271 -1.24663 -1.15677 -1.12480 -1.11151 -1.08155 -1.04855 -1.02409 -0.98130 -0.92648 -0.91385 -0.88766 -0.79993 -0.78273 -0.77058 -0.75521 -0.74810 -0.72714 -0.71809 -0.68013 -0.65806 -0.64478 -0.63029 -0.60841 -0.59984 -0.59605 -0.59430 -0.58337 -0.56393 -0.54919 -0.54298 -0.52913 -0.52179 -0.51927 -0.51601 -0.49619 -0.49503 -0.48876 -0.48559 -0.48096 -0.47637 -0.47142 -0.46803 -0.44959 -0.44924 -0.44818 -0.44497 -0.43862 -0.43360 -0.42854 -0.42315 -0.41801 -0.40795 -0.39893 -0.39219 -0.38616 -0.38373 -0.37916 -0.37293 -0.36847 -0.36415 -0.36272 -0.34681 -0.33458 -0.31356 -0.30596 -0.30231 -0.30180 -0.29376 -0.28506 -0.27544 -0.26963 -0.09642 -0.05782 -0.04197 -0.03187 -0.00069 0.00327 0.00927 0.01129 0.01340 0.02151 0.02240 0.02433 0.03133 0.03252 0.03759 0.03911 0.04320 0.05034 0.05220 0.05567 0.06072 0.06188 0.06357 0.06672 0.07229 0.07588 0.07774 0.08227 0.08942 0.09261 0.09686 0.09829 0.09983 0.10217 0.10658 0.11029 0.11289 0.11793 0.12185 0.12542 0.12629 0.12928 0.13144 0.13230 0.14161 0.14369 0.14593 0.15109 0.15249 0.15394 0.15750 0.16046 0.16258 0.16562 0.16811 0.17161 0.17465 0.17657 0.17965 0.18230 0.18364 0.18601 0.19130 0.19312 0.19899 0.19941 0.20198 0.20359 0.20792 0.21356 0.21641 0.21729 0.22031 0.22353 0.22711 0.22945 0.23402 0.23452 0.23592 0.24126 0.24198 0.24872 0.25191 0.25267 0.25704 0.25945 0.26532 0.26939 0.27051 0.27535 0.27756 0.27968 0.28282 0.28716 0.28802 0.29072 0.29262 0.29754 0.30179 0.30200 0.30338 0.30724 0.31391 0.31548 0.31687 0.31951 0.32151 0.32291 0.32827 0.33026 0.33206 0.33578 0.34242 0.34363 0.34688 0.35169 0.35611 0.36029 0.36350 0.36506 0.37136 0.37369 0.38005 0.38439 0.38691 0.39220 0.39438 0.39871 0.40171 0.40368 0.40898 0.41304 0.41505 0.41578 0.42199 0.42705 0.42972 0.43648 0.43745 0.44194 0.45022 0.45224 0.46045 0.46223 0.46660 0.46887 0.47278 0.47716 0.48185 0.48968 0.49747 0.50292 0.51107 0.51997 0.53044 0.53129 0.53903 0.54622 0.55439 0.55612 0.56343 0.56617 0.57656 0.57734 0.58809 0.59382 0.59829 0.60494 0.61099 0.62119 0.62205 0.63029 0.63300 0.64060 0.64287 0.65404 0.65731 0.66494 0.66946 0.67037 0.67878 0.68848 0.69184 0.70031 0.71035 0.71141 0.71304 0.71872 0.72559 0.73295 0.73826 0.74348 0.74968 0.75400 0.76129 0.76684 0.77687 0.78088 0.78469 0.79399 0.80557 0.80893 0.81624 0.82069 0.82298 0.83182 0.83455 0.84991 0.85888 0.86921 0.87486 0.89526 0.90664 0.91002 0.91646 0.92033 0.92701 0.93186 0.94412 0.94880 0.95852 0.97306 0.97705 0.97955 0.98748 0.99426 0.99574 1.00480 1.01871 1.02886 1.03206 1.03808 1.04195 1.05264 1.05574 1.06235 1.07164 1.07391 1.07794 1.08559 1.09804 1.10521 1.11042 1.11688 1.12232 1.13238 1.14054 1.15024 1.16521 1.16919 1.17692 1.18749 1.19674 1.20295 1.21024 1.22058 1.22403 1.22949 1.23922 1.24653 1.25429 1.26651 1.27567 1.29477 1.29933 1.30850 1.31465 1.31618 1.32818 1.33651 1.34456 1.35541 1.36597 1.37152 1.37800 1.38055 1.39212 1.39817 1.40360 1.40707 1.42118 1.43438 1.44395 1.44857 1.45563 1.46639 1.47486 1.48326 1.49500 1.50475 1.50885 1.51429 1.52995 1.53102 1.54260 1.54726 1.54927 1.55576 1.55997 1.56271 1.57141 1.57554 1.58410 1.59633 1.60921 1.61629 1.62781 1.63396 1.64132 1.64585 1.65168 1.65866 1.67033 1.67956 1.68966 1.70097 1.70390 1.71405 1.72300 1.72812 1.72949 1.73166 1.73477 1.74118 1.75190 1.76174 1.76977 1.78115 1.78606 1.79825 1.81847 1.81902 1.82833 1.83032 1.84305 1.85490 1.87402 1.88358 1.89372 1.89748 1.90879 1.91396 1.91889 1.92421 1.94278 1.95097 1.96725 1.97978 1.98342 1.99695 2.00491 2.02125 2.03255 2.04486 2.05032 2.05546 2.06077 2.08273 2.09498 2.10985 2.11687 2.11934 2.12839 2.13340 2.14062 2.17220 2.17935 2.19004 2.20276 2.21145 2.22004 2.23224 2.24136 2.26749 2.28448 2.32081 2.35081 2.37033 2.39447 2.40383 2.41555 2.42280 2.43874 2.44113 2.44652 2.47359 2.49920 2.50467 2.51210 2.52111 2.52731 2.53411 2.54643 2.55810 2.56489 2.58364 2.59108 2.60982 2.63018 2.65115 2.66035 2.68034 2.69641 2.70069 2.70428 2.70727 2.71402 2.73016 2.73217 2.74034 2.74317 2.74705 2.75229 2.76863 2.77328 2.77890 2.79196 2.79712 2.79935 2.80364 2.81888 2.82167 2.83068 2.83210 2.84827 2.85261 2.85508 2.86151 2.87010 2.87626 2.88695 2.90542 2.90816 2.91696 2.95038 2.95773 2.98311 2.99724 3.01397 3.02394 3.03702 3.05766 3.06083 3.07547 3.07928 3.09299 3.10937 3.12200 3.14669 3.15135 3.17057 3.18473 3.21049 3.23854 3.24293 3.24892 3.28082 3.29757 3.33309 3.35788 3.36605 3.37893 3.41094 3.44223 3.45705 3.48764 3.52696 3.55158 3.58331 3.58726 3.60854 3.64664 3.65781 3.67456 3.70966 3.74942 3.75845 3.77083 3.78277 3.78493 3.78900 3.79576 3.80405 3.80764 3.81033 3.81579 3.82772 3.83994 3.86744 3.95359 3.96425 3.98015 3.98374 3.99109 3.99950 4.01036 4.01270 4.02482 4.05790 4.06910 4.10101 4.10548 4.12056 4.12821 4.14142 4.19522 4.30775 4.43355 4.44197 4.50946 4.51628 4.66326 4.83745 4.84092 4.89374 4.91262 4.94329 4.96740 5.01249 5.03375 5.06420 5.08773 5.10990 5.12335 5.17165 5.18868 5.22007 5.26435 5.32661 5.38373 5.41781 5.73451 5.77537 5.85978 6.29512 6.35184 6.35520 6.37487 6.40409 6.50128 6.52579 6.72256 6.77759 8.23242 17.40615 17.44857 17.55932 23.58315 23.62144 23.81521 23.82386 23.87237 23.91368 23.91742 23.92324 23.93756 23.97153 23.99180 24.03837 24.06722 24.16695 35.53994 35.56557 35.68784 35.70382 49.88198 49.91911 49.93110 49.97770 49.99140 66.74782 66.78697 66.81610 189.36398 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S F F F O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.660936 -0.135258 -0.062319 -0.042444 -0.053200 -0.046821 -0.219915 -0.150522 -0.128307 0.216279 0.064129 0.140955 -0.151050 -0.849115 0.402351 0.088372 -0.301888 -0.388603 0.394841 -0.305708 -0.159324 -0.402463 -1.048203 0.200518 0.144801 -0.266437 -0.239248 0.221786 0.205769 0.226737 0.312163 0.176750 0.185415 0.182442 0.189818 0.191785 0.184359 0.186309 0.184717 0.189594 -0.00000 1.08504866e+00 1.54891684e+00 -2.94122412e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7579 3.9370 -7.4758 8.8879 -139.6016 -136.5630 -176.5365 7.7700 7.4143 -4.8535 11.2987 14.3374 -25.6361 7.7700 7.4143 -4.8535 -10.1374 -20.4451 -102.8666 44.7558 -16.7848 9.9565 18.1261 9.2407 -12.9268 10.2743 -5267.0878 -2881.4394 -1902.4063 364.0751 -110.5473 -130.6213 -64.1444 30.3935 -85.0368 -1150.9533 -1369.4905 -778.7464 -0.0550 105.1765 -36.6382 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1834.5722956 3.577E-9 5.802E-6 12.0201562,4.5465747,-16.5667309,-5.8571132,-2.601333,-9.4674504 C01 [X(C14H13F3N4O5S1)] 1.4390167 -0.6121026 3.1275925 -0.000000417 -0.000011070 -0.000003365 -0.000001051 -0.000002371 0.000005041 -0.000001270 -0.000002832 0.000004753 0.000006560 0.000000853 0.000001843 0.000006020 0.000003900 0.000001930 -0.000000722 0.000004006 0.000007364 -0.000001206 0.000004324 0.000005718 -0.000001220 0.000009102 -0.000007804 0.000014200 -0.000001207 0.000003820 0.000001517 0.000013295 -0.000007314 0.000010680 0.000014815 -0.000002824 0.000010760 0.000002607 -0.000009000 0.000002998 0.000010814 0.000007615 0.000003604 -0.000012027 0.000002942 -0.000000236 0.000004898 0.000004940 -0.000000790 0.000003222 -0.000006145 -0.000003703 -0.000003352 0.000008654 -0.000006939 0.000003661 0.000003342 -0.000001630 0.000001873 -0.000004496 0.000008539 -0.000003597 -0.000000930 -0.000000402 -0.000001544 0.000001282 0.000000720 0.000000576 0.000002030 -0.000012885 -0.000000568 0.000003504 -0.000009155 -0.000008505 0.000002843 -0.000020770 -0.000019382 -0.000018382 0.000001714 -0.000008909 -0.000003968 -0.000002392 0.000002363 0.000002863 -0.000002664 -0.000002686 -0.000002377 0.000000668 0.000000718 0.000000814 -0.000000976 -0.000001213 0.000000724 0.000003046 0.000000033 0.000003063 0.000001792 0.000001545 0.000000376 -0.000000160 -0.000002015 0.000001713 0.000000712 0.000000829 0.000001227 -0.000000901 -0.000000188 -0.000001377 -0.000002315 -0.000001849 -0.000003063 -0.000003841 -0.000002172 0.000000782 -0.000000042 0.000000525 -0.000002542 0.000000614 0.000000939 -0.000003463 0.000001542 0.000000589 -0.000002134 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2799,1.8804,-.6368;3.1531,.9247,1.6044;1.403,3.6656,.9436;2.7361,2.843,-.5978;-1.0283,2.4097,-.2644;.5577,1.395,-1.9848;.2049,-1.9759,-2.626;-2.3507,-2.1853,2.3845;-4.0949,.102,-1.1223;.6591,.6606,.4364;-2.0154,-.7115,-1.3147;-1.037,-1.8627,.5199;-3.2551,-1.0326,.6912;1.7309,-.2307,.117;1.5658,-1.2711,-.8144;2.9776,-.0869,.7224;.2288,.7943,1.8496;1.4857,3.2924,-.3538;2.6456,-2.1019,-1.1279;.2642,-1.5331,-1.497;4.0435,-.9253,.4487;3.8709,-1.9389,-.4909;-1.0225,-1.3371,-.7087;-2.1932,-1.6927,1.164;-3.1111,-.5692,-.5451;-1.2647,-2.9433,2.9724;-5.3096,.3371,-.37;.8856,1.4525,2.417;.2467,-.2053,2.2791;-.7924,1.1686,1.876;1.2288,4.1211,-1.0173;2.5045,-2.8897,-1.8571;4.9879,-.7639,.9542;4.6968,-2.5998,-.7243;-1.0366,-3.8167,2.3603;-1.6377,-3.2492,3.9476;-.3775,-2.3193,3.083;-5.0932,.9189,.527;-5.7809,-.6093,-.1017;-5.948,.9028,-1.0453; Gaussian 16 GINC-DEPAZ11 ALCAMI Optimization triafamone CONF21 octanol EM64L-G16RevC.01 114 C1[X(C14H13F3N4O5S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2799,1.8804,-.6368;3.1531,.9247,1.6044;1.403,3.6656,.9436;2.7361,2.843,-.5978;-1.0283,2.4097,-.2644;.5577,1.395,-1.9848;.2049,-1.9759,-2.626;-2.3507,-2.1853,2.3845;-4.0949,.102,-1.1223;.6591,.6606,.4364;-2.0154,-.7115,-1.3147;-1.037,-1.8627,.5199;-3.2551,-1.0326,.6912;1.7309,-.2307,.117;1.5658,-1.2711,-.8144;2.9776,-.0869,.7224;.2288,.7943,1.8496;1.4857,3.2924,-.3538;2.6456,-2.1019,-1.1279;.2642,-1.5331,-1.497;4.0435,-.9253,.4487;3.8709,-1.9389,-.4909;-1.0225,-1.3371,-.7087;-2.1932,-1.6927,1.164;-3.1111,-.5692,-.5451;-1.2647,-2.9433,2.9724;-5.3096,.3371,-.37;.8856,1.4525,2.417;.2467,-.2053,2.2791;-.7924,1.1686,1.876;1.2288,4.1211,-1.0173;2.5045,-2.8897,-1.8571;4.9879,-.7639,.9542;4.6968,-2.5998,-.7243;-1.0366,-3.8167,2.3603;-1.6377,-3.2492,3.9476;-.3775,-2.3193,3.083;-5.0932,.9189,.527;-5.7809,-.6093,-.1017;-5.948,.9028,-1.0453; Optimization triafamone CONF21 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 38 39 40 32 19 19 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 4 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 20 21 21 22 26 26 26 27 27 27 5 6 10 18 16 18 18 20 24 26 25 27 14 17 23 25 23 24 24 25 15 16 19 20 21 28 29 30 31 22 32 23 22 33 34 35 36 37 38 39 40 1.4595 1.4594 1.6683 1.8783 1.3535 1.3525 1.3509 1.2142 1.3255 1.4489 1.3235 1.448 1.4301 1.4833 1.3208 1.3465 1.3363 1.3344 1.3368 1.3281 1.4061 1.3934 1.398 1.4929 1.3834 1.0893 1.0881 1.088 1.0923 1.3906 1.0827 1.5217 1.3929 1.0833 1.0832 1.0907 1.088 1.0903 1.0908 1.0908 1.0879 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 5 5 5 6 6 10 24 25 1 1 14 23 23 24 10 10 15 14 14 19 2 2 14 10 10 10 28 28 29 1 1 1 3 3 4 15 15 22 7 7 15 16 16 22 19 19 21 11 11 12 8 8 12 9 9 11 8 8 8 35 35 36 9 9 9 38 38 39 1 1 1 1 1 1 8 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 6 10 18 10 18 18 26 27 14 17 17 25 24 25 15 16 16 19 20 20 14 21 21 28 29 30 29 30 30 3 4 31 4 31 31 22 32 32 15 23 23 22 33 33 21 34 34 12 20 20 12 13 13 11 13 13 35 36 37 36 37 37 38 39 40 39 40 40 121.7978 107.748 105.3236 107.9228 105.4832 107.8653 118.6171 118.6419 118.8448 118.7508 119.1007 113.5503 113.7701 114.5415 121.406 120.6097 117.9839 119.8403 122.3505 117.8093 118.4411 118.8145 122.7409 112.0734 106.7672 109.0541 109.8527 110.2079 108.7774 108.2224 108.4767 109.1402 108.7634 111.0414 111.1164 120.5407 118.8705 120.5717 122.1226 119.1724 118.5364 118.6208 119.2819 122.0869 120.2328 120.1085 119.6587 126.8647 117.3218 115.7733 120.003 114.5049 125.487 114.155 120.1532 125.6915 110.3651 104.7065 110.5935 110.4614 110.1783 110.4208 110.3277 110.4471 104.7256 110.2565 110.4645 110.4994 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 6 6 18 18 5 5 5 6 6 6 10 10 10 26 26 24 24 24 27 27 25 25 25 1 1 17 17 1 1 1 14 14 14 25 25 23 23 24 24 23 23 25 25 24 24 10 10 16 16 10 10 15 15 14 14 20 20 14 14 19 19 2 2 14 14 15 15 32 32 7 7 15 15 16 16 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 24 24 26 26 26 25 25 27 27 27 14 14 14 14 17 17 17 17 17 17 23 23 25 25 23 23 24 24 24 24 25 25 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 14 17 14 17 14 17 3 4 31 3 4 31 3 4 31 12 13 35 36 37 11 13 38 39 40 15 16 15 16 28 29 30 28 29 30 12 20 9 13 11 20 8 13 8 12 9 11 19 20 19 20 2 21 2 21 22 32 22 32 7 23 7 23 22 33 22 33 21 34 21 34 11 12 11 12 19 34 19 34 165.5077 -35.1859 32.2727 -168.4209 -81.2451 78.0613 58.2352 176.0784 -62.7207 -171.762 -53.9188 67.2821 -56.6248 61.2184 -177.5807 -2.1235 178.6524 -60.0677 -178.9454 62.1093 -178.6853 1.1368 60.7438 -61.408 179.6171 -77.3889 102.3921 123.3779 -56.8411 -79.3305 160.3437 42.9737 79.9223 -40.4035 -157.7735 2.9771 -179.4398 177.4951 -2.3156 -1.0185 -178.6341 178.8811 -1.986 -178.3069 2.5183 -179.9783 -0.1781 178.3394 -1.64 -1.4471 178.5735 -0.8332 179.85 178.9551 -0.3617 2.3053 -179.1889 -177.7144 0.7914 148.0353 -36.7269 -31.9445 143.2933 -178.0 0.8531 1.3143 -179.8326 -1.3424 178.7237 -179.8226 0.2435 -48.4711 129.3819 136.1478 -45.9993 -0.4489 179.4852 -179.2682 0.666 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00127 0.00228 0.00455 0.00484 0.00504 0.00867 0.00931 0.01400 0.01426 0.01516 0.01648 0.01766 0.01793 0.01917 0.02205 0.02299 0.02399 0.02541 0.02722 0.02802 0.03432 0.03505 0.04247 0.05829 0.05932 0.06049 0.06367 0.06882 0.07129 0.08037 0.08205 0.08217 0.08343 0.08371 0.09019 0.09663 0.10660 0.11662 0.12063 0.12217 0.12293 0.12636 0.12725 0.13777 0.14251 0.15736 0.16381 0.16815 0.17603 0.17816 0.18117 0.18424 0.18561 0.18717 0.18829 0.18871 0.18914 0.19099 0.19564 0.20008 0.20354 0.20672 0.21333 0.22368 0.22923 0.23314 0.23961 0.24415 0.25047 0.26275 0.26841 0.27583 0.28995 0.29608 0.31183 0.31478 0.31878 0.32990 0.33174 0.33847 0.33906 0.33964 0.34144 0.34158 0.34520 0.34589 0.35022 0.35270 0.35567 0.35686 0.35772 0.35947 0.36223 0.36310 0.37000 0.38088 0.38813 0.41080 0.42146 0.43666 0.44398 0.45284 0.46071 0.47226 0.51294 0.51343 0.53867 0.55931 0.57922 0.58818 0.59819 0.63912 0.76439 0.81253 Angle between quadratic step and forces= 74.91 degrees. 1 2 0.00022471 0.00000005 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.75810 2.75788 3.15256 3.54945 2.55777 2.55591 2.55292 2.29456 2.50492 2.73805 2.50100 2.73640 2.70249 2.80306 2.49591 2.54449 2.52531 2.52156 2.52616 2.50970 2.65711 2.63318 2.64190 2.82117 2.61427 2.05847 2.05626 2.05599 2.06412 2.62787 2.04603 2.87552 2.63214 2.04707 2.04704 2.06110 2.05597 2.06040 2.06128 2.06138 2.05590 2.12577 1.88056 1.83824 1.88361 1.84103 1.88260 2.07026 2.07069 2.07423 2.07259 2.07870 1.98183 1.98566 1.99913 2.11894 2.10504 2.05921 2.09161 2.13542 2.05616 2.06719 2.07371 2.14223 1.95605 1.86344 1.90335 1.91729 1.92349 1.89852 1.88884 1.89328 1.90486 1.89828 1.93804 1.93935 2.10383 2.07468 2.10437 2.13144 2.07995 2.06885 2.07032 2.08186 2.13082 2.09846 2.09629 2.08844 2.21421 2.04765 2.02063 2.09445 1.99849 2.19016 1.99238 2.09707 2.19373 1.92623 1.82747 1.93022 1.92792 1.92297 1.92721 1.92558 1.92767 1.82781 1.92434 1.92797 1.92858 2.88866 -0.61411 0.56327 -2.93950 -1.41799 1.36243 1.01640 3.07315 -1.09468 -2.99781 -0.94106 1.17429 -0.98829 1.06846 -3.09937 -0.03706 3.11807 -1.04838 -3.12319 1.08401 -3.11865 0.01984 1.06018 -1.07177 3.13491 -1.35069 1.78708 2.15335 -0.99206 -1.38458 2.79853 0.75003 1.39491 -0.70517 -2.75367 0.05196 -3.13182 3.09787 -0.04041 -0.01778 -3.11775 3.12206 -0.03466 -3.11204 0.04395 -3.14121 -0.00311 3.11261 -0.02862 -0.02526 3.11669 -0.01454 3.13897 3.12336 -0.00631 0.04024 -3.12744 -3.10170 0.01381 2.58370 -0.64101 -0.55754 2.50094 -3.10669 0.01489 0.02294 -3.13867 -0.02343 3.11932 -3.13850 0.00425 -0.84598 2.25814 2.37623 -0.80284 -0.00784 3.13261 -3.12882 0.01162 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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 -0.00001 -0.00000 0.00001 -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 -0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00006 0.00003 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00005 0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00009 0.00022 0.00005 0.00018 0.00002 0.00014 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00005 0.00005 0.00005 -0.00017 -0.00013 0.00045 0.00043 0.00047 0.00016 -0.00002 0.00010 0.00009 0.00010 0.00005 -0.00005 -0.00008 -0.00017 0.00055 0.00057 0.00055 0.00067 0.00069 0.00068 -0.00010 -0.00013 0.00002 0.00021 0.00001 0.00003 0.00004 -0.00001 0.00006 0.00010 -0.00001 -0.00021 -0.00014 -0.00012 -0.00005 -0.00003 0.00018 0.00012 0.00009 0.00002 0.00003 0.00002 0.00002 0.00000 0.00013 0.00013 0.00015 0.00015 -0.00005 -0.00005 0.00002 0.00002 0.00001 -0.00000 0.00003 0.00001 -0.00000 -0.00003 -0.00000 -0.00002 -0.00003 -0.00002 -0.00004 -0.00003 -0.00000 -0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00006 0.00003 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00005 0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00009 0.00022 0.00005 0.00018 0.00002 0.00014 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00005 0.00005 0.00005 -0.00017 -0.00013 0.00045 0.00043 0.00047 0.00016 -0.00002 0.00010 0.00009 0.00010 0.00005 -0.00005 -0.00008 -0.00017 0.00055 0.00057 0.00055 0.00067 0.00069 0.00068 -0.00010 -0.00013 0.00002 0.00021 0.00001 0.00003 0.00004 -0.00001 0.00006 0.00010 -0.00001 -0.00021 -0.00014 -0.00012 -0.00005 -0.00003 0.00018 0.00012 0.00009 0.00002 0.00003 0.00002 0.00002 0.00000 0.00013 0.00013 0.00015 0.00015 -0.00005 -0.00005 0.00002 0.00002 0.00001 -0.00000 0.00003 0.00001 -0.00000 -0.00003 -0.00000 -0.00002 -0.00003 -0.00002 -0.00004 -0.00003 2.75809 2.75786 3.15251 3.54944 2.55778 2.55591 2.55294 2.29456 2.50490 2.73807 2.50097 2.73642 2.70250 2.80309 2.49592 2.54450 2.52530 2.52159 2.52616 2.50971 2.65709 2.63317 2.64190 2.82115 2.61427 2.05846 2.05625 2.05599 2.06412 2.62787 2.04603 2.87554 2.63214 2.04707 2.04704 2.06109 2.05596 2.06040 2.06128 2.06138 2.05590 2.12579 1.88056 1.83819 1.88364 1.84105 1.88260 2.07028 2.07069 2.07424 2.07260 2.07872 1.98181 1.98565 1.99913 2.11894 2.10502 2.05922 2.09160 2.13543 2.05615 2.06718 2.07372 2.14223 1.95603 1.86343 1.90336 1.91729 1.92351 1.89854 1.88881 1.89331 1.90487 1.89827 1.93805 1.93932 2.10383 2.07469 2.10437 2.13144 2.07990 2.06890 2.07032 2.08188 2.13081 2.09846 2.09629 2.08843 2.21423 2.04764 2.02061 2.09446 1.99848 2.19016 1.99238 2.09706 2.19373 1.92626 1.82746 1.93020 1.92792 1.92300 1.92719 1.92557 1.92767 1.82779 1.92435 1.92797 1.92858 2.88875 -0.61389 0.56332 -2.93932 -1.41797 1.36257 1.01641 3.07316 -1.09467 -2.99780 -0.94105 1.17431 -0.98824 1.06851 -3.09932 -0.03723 3.11794 -1.04793 -3.12275 1.08448 -3.11849 0.01983 1.06028 -1.07168 3.13501 -1.35064 1.78703 2.15328 -0.99223 -1.38403 2.79909 0.75059 1.39558 -0.70448 -2.75299 0.05186 -3.13194 3.09790 -0.04020 -0.01777 -3.11772 3.12211 -0.03467 -3.11199 0.04405 -3.14123 -0.00332 3.11247 -0.02875 -0.02531 3.11666 -0.01436 3.13909 3.12345 -0.00629 0.04027 -3.12742 -3.10168 0.01381 2.58384 -0.64088 -0.55739 2.50108 -3.10674 0.01484 0.02296 -3.13865 -0.02342 3.11931 -3.13847 0.00426 -0.84598 2.25811 2.37623 -0.80286 -0.00787 3.13259 -3.12886 0.01160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001225 0.000225 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.035237e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 3 4 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 19 19 20 21 21 22 26 26 26 27 27 27 5 6 10 18 16 18 18 20 24 26 25 27 14 17 23 25 23 24 24 25 15 16 19 20 21 28 29 30 31 22 32 23 22 33 34 35 36 37 38 39 40 1.4595 1.4594 1.6683 1.8783 1.3535 1.3525 1.3509 1.2142 1.3255 1.4489 1.3235 1.448 1.4301 1.4833 1.3208 1.3465 1.3363 1.3344 1.3368 1.3281 1.4061 1.3934 1.398 1.4929 1.3834 1.0893 1.0881 1.088 1.0923 1.3906 1.0827 1.5217 1.3929 1.0833 1.0832 1.0907 1.088 1.0903 1.0908 1.0908 1.0879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 5 5 5 6 6 10 24 25 1 1 14 23 23 24 10 10 15 14 14 19 2 2 14 10 10 10 28 28 29 1 1 1 3 3 4 15 15 22 7 7 15 16 16 22 19 19 21 11 11 12 8 8 12 9 9 11 8 8 8 35 35 36 9 9 9 38 38 39 1 1 1 1 1 1 8 9 10 10 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 6 10 18 10 18 18 26 27 14 17 17 25 24 25 15 16 16 19 20 20 14 21 21 28 29 30 29 30 30 3 4 31 4 31 31 22 32 32 15 23 23 22 33 33 21 34 34 12 20 20 12 13 13 11 13 13 35 36 37 36 37 37 38 39 40 39 40 40 121.7978 107.748 105.3236 107.9228 105.4832 107.8653 118.6171 118.6419 118.8448 118.7508 119.1007 113.5503 113.7701 114.5415 121.406 120.6097 117.9839 119.8403 122.3505 117.8093 118.4411 118.8145 122.7409 112.0734 106.7672 109.0541 109.8527 110.2079 108.7774 108.2224 108.4767 109.1402 108.7634 111.0414 111.1164 120.5407 118.8705 120.5717 122.1226 119.1724 118.5364 118.6208 119.2819 122.0869 120.2328 120.1085 119.6587 126.8647 117.3218 115.7733 120.003 114.5049 125.487 114.155 120.1532 125.6915 110.3651 104.7065 110.5935 110.4614 110.1783 110.4208 110.3277 110.4471 104.7256 110.2565 110.4645 110.4994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 18 18 5 5 5 6 6 6 10 10 10 26 26 24 24 24 27 27 25 25 25 1 1 17 17 1 1 1 14 14 14 25 25 23 23 24 24 23 23 25 25 24 24 10 10 16 16 10 10 15 15 14 14 20 20 14 14 19 19 2 2 14 14 15 15 32 32 7 7 15 15 16 16 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 10 10 10 10 10 10 18 18 18 18 18 18 18 18 18 24 24 26 26 26 25 25 27 27 27 14 14 14 14 17 17 17 17 17 17 23 23 25 25 23 23 24 24 24 24 25 25 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 14 17 14 17 14 17 3 4 31 3 4 31 3 4 31 12 13 35 36 37 11 13 38 39 40 15 16 15 16 28 29 30 28 29 30 12 20 9 13 11 20 8 13 8 12 9 11 19 20 19 20 2 21 2 21 22 32 22 32 7 23 7 23 22 33 22 33 21 34 21 34 11 12 11 12 19 34 19 165.5077 -35.1859 32.2727 -168.4209 -81.2451 78.0613 58.2352 176.0784 -62.7207 -171.762 -53.9188 67.2821 -56.6248 61.2184 -177.5807 -2.1235 178.6524 -60.0677 -178.9454 62.1093 -178.6853 1.1368 60.7438 -61.408 179.6171 -77.3889 102.3921 123.3779 -56.8411 -79.3305 160.3437 42.9737 79.9223 -40.4035 -157.7735 2.9771 -179.4398 177.4951 -2.3156 -1.0185 -178.6341 178.8811 -1.986 -178.3069 2.5183 -179.9783 -0.1781 178.3394 -1.64 -1.4471 178.5735 -0.8332 179.85 178.9551 -0.3617 2.3053 -179.1889 -177.7144 0.7914 148.0353 -36.7269 -31.9445 143.2933 -178.0 0.8531 1.3143 -179.8326 -1.3424 178.7237 -179.8226 0.2435 -48.4711 129.3819 136.1478 -45.9993 -0.4489 179.4852 -179.2682 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 707 A 680 A 680 1090 707 104 104 3035.3107661909 40 40 40 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 -0.0547654560 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.767172 0.000000 2.635547 3.318430 0.000000 2.638437 2.950218 2.197693 0.000000 1.459521 4.814737 2.991242 3.803885 0.000000 1.459405 4.454159 3.800722 2.960701 2.550450 0.000000 4.339798 5.916248 6.782674 5.808859 5.131533 3.449503 0.000000 5.707635 6.369622 7.099228 7.749421 5.466218 6.353546 5.628507 0.000000 4.747281 7.787487 6.869781 7.379063 3.932652 4.905323 5.006745 4.535572 0.000000 1.668266 2.766578 3.136935 3.185306 2.529380 2.532084 4.066461 4.577495 5.034093 0.000000 3.527839 6.157242 5.995372 5.977080 3.438008 3.392258 2.871995 3.995998 2.241216 3.478800 0.000000 4.133079 5.148073 6.057644 6.134280 4.343834 4.407837 3.384083 2.303582 3.988409 3.041554 2.376557 0.000000 4.769181 6.762445 6.620819 7.251013 4.209735 5.252788 4.885260 2.239197 2.298082 4.272423 2.379788 2.374551 0.000000 2.670256 2.360100 3.996507 3.312017 3.838042 2.904633 3.591455 5.061700 5.965405 1.430095 4.039243 3.238328 5.082625 0.000000 3.408323 3.632009 5.242874 4.282800 4.536547 3.081260 2.372942 5.138787 5.832955 2.473442 3.659010 2.984089 5.056175 1.406081 0.000000 3.604921 1.353516 4.075487 3.222727 4.822287 3.921882 4.740097 5.962925 7.311576 2.452779 5.428658 4.394510 6.304191 1.393419 2.399446 0.000000 2.713644 2.937448 3.231653 4.058754 2.942543 3.895013 5.263649 3.977192 5.292027 1.483314 4.161303 3.229568 4.100921 2.511721 3.626303 3.098883 0.000000 1.878286 3.495825 1.352528 1.350945 2.665915 2.668589 5.878686 7.226397 6.473945 2.869433 5.404845 5.805359 6.501780 3.562892 4.587366 3.847578 3.560167 0.000000 4.657910 4.108955 6.252934 4.974082 5.882001 4.161954 2.866508 6.107890 7.091605 3.744938 4.867513 4.041512 6.266643 2.426480 1.398032 2.755774 4.805663 5.571637 0.000000 3.520203 4.899501 5.854887 5.105793 4.328499 2.982931 1.214229 4.725333 4.670714 2.950640 2.429988 2.422725 4.174246 2.540134 1.492897 3.792095 4.076475 5.107280 2.476013 0.000000 4.818169 2.356016 5.319139 4.123694 6.111780 4.843196 5.029162 6.798514 8.352027 3.737534 6.313899 5.166721 7.303430 2.437331 2.802490 1.383413 4.412615 4.997533 2.413383 4.293970 0.000000 5.244367 3.620174 6.289557 4.915891 6.554690 4.931931 4.242569 6.858297 8.247266 4.234712 6.069059 5.011471 7.280032 2.804821 2.421589 2.387453 5.119871 5.751043 1.390608 3.766307 1.392867 0.000000 3.471745 5.282158 5.799954 5.622482 3.773069 3.404361 2.364536 3.471461 3.417852 2.851256 1.320781 1.336339 2.652732 3.080037 2.591261 4.428513 3.557112 5.277189 3.770315 1.521661 5.212766 4.935036 0.000000 4.703745 5.968867 6.456951 6.926363 4.497460 5.197676 4.493921 1.325548 3.473388 3.768722 2.671690 1.334354 1.336787 4.316444 4.268664 5.432383 3.538549 6.378770 5.369705 3.625602 6.324263 6.290635 2.236909 0.000000 4.184154 6.789092 6.366038 6.770189 3.645670 4.403490 4.159959 3.431059 1.323475 4.085352 1.346485 2.666273 1.328075 4.898711 4.736898 6.237905 4.329924 6.006552 5.985633 3.636999 7.232011 7.115248 2.231285 2.241780 0.000000 6.219220 6.029058 7.410078 7.888855 6.259943 6.834842 5.868375 1.448914 5.835198 4.808392 4.891090 2.689643 3.579954 4.948190 5.014735 5.587362 4.178613 7.583619 5.728080 4.929660 6.214337 6.275160 4.023493 2.386670 4.627895 0.000000 5.804721 8.709805 7.606781 8.429986 4.757783 6.176713 6.391423 4.764972 1.448041 6.031630 3.583835 4.887356 2.687582 7.080111 7.074948 8.369672 5.984089 7.410105 8.355127 5.986258 9.473336 9.459194 4.614885 4.023099 2.384459 6.188144 0.000000 3.142462 2.465849 2.708490 3.800884 3.430545 4.414291 6.135926 4.869141 6.257433 2.145034 5.198464 4.276228 5.128373 2.972822 4.280459 3.101278 1.089294 3.379650 5.319567 4.961773 4.415904 5.373028 4.603490 4.576178 5.369768 4.924982 6.884158 0.000000 3.585105 3.190479 4.254888 4.875024 3.864325 4.564858 5.215066 3.267711 5.523856 2.077374 4.276476 2.736712 3.933040 2.622575 3.527787 3.145646 1.088126 4.549800 4.578131 4.002748 4.275978 4.879834 3.437755 3.067378 4.402584 3.203362 6.179329 1.782032 0.000000 2.823171 3.962379 3.453121 4.623200 2.485388 4.096288 5.581337 3.733032 4.586246 2.106568 3.900122 3.329829 3.509174 3.379246 4.330297 4.137684 1.087984 3.830411 5.616023 4.448914 5.459629 6.083204 3.607191 3.264387 3.775934 4.281654 5.112789 1.785785 1.769147 0.000000 2.463012 4.559998 2.020713 2.020239 2.930933 2.969497 6.388299 8.009758 6.671300 3.796411 5.828200 6.580509 7.041743 4.525196 5.406526 4.877770 4.504088 1.092286 6.383205 5.755919 5.961375 6.631847 5.912311 7.090045 6.407564 8.487698 7.582128 4.362741 5.527088 4.601541 0.000000 5.402950 5.191583 7.213146 5.873998 6.565197 4.708016 2.591182 6.485351 7.283002 4.611988 5.046612 4.387144 6.566267 3.400862 2.142068 3.838443 5.700040 6.443345 1.082713 2.643677 3.397697 2.153516 4.021091 5.712085 6.216178 6.126490 8.583957 6.304263 5.423254 6.424635 7.175265 0.000000 5.629301 2.576958 5.698447 4.526556 6.910260 5.738070 6.096211 7.610545 9.357271 4.586481 7.361842 6.139642 8.251603 3.404904 3.885342 2.133834 5.087120 5.516364 3.407627 5.377102 1.083265 2.171762 6.262432 7.243915 8.238868 6.922260 10.440508 4.886843 4.954411 6.164137 6.471591 4.311579 0.000000 6.291976 4.497533 7.272285 5.786602 7.621287 5.888966 4.917628 7.713838 9.206103 5.317942 6.997732 5.913376 8.227593 3.888068 3.402501 3.370928 6.173163 6.720619 2.149076 4.624191 2.146330 1.083248 5.857059 7.201422 8.069619 7.023063 10.434548 6.388598 5.878541 7.148026 7.568592 2.484700 2.504463 0.000000 6.570492 6.372212 7.996410 8.205794 6.757013 6.970147 5.458302 2.094958 6.069415 5.159768 4.909725 2.684241 3.931797 5.054701 4.830198 5.719041 4.808671 8.016653 5.354081 4.667490 6.149860 5.978152 3.945517 2.698194 4.826057 1.090687 6.554959 5.609154 3.833463 5.014711 8.919024 5.584326 6.898558 6.623214 0.000000 7.141766 6.772218 8.129143 8.769567 7.080596 7.847334 6.944685 2.020745 6.555271 5.735017 5.854344 3.745952 4.258324 5.927166 6.070522 6.457743 4.922915 8.429043 6.739674 6.017098 7.065246 7.194523 5.070999 3.237215 5.434776 1.087970 6.707135 5.551190 3.949672 4.952026 9.337461 7.140108 7.683401 7.897709 1.789669 0.000000 5.648523 5.017432 6.600450 7.063464 5.830300 6.352403 5.748925 2.097492 6.112811 4.118171 4.960571 2.685714 3.956952 4.195755 4.479350 4.670390 3.403478 6.839149 5.188246 4.691084 5.331722 5.564701 3.969570 2.715169 4.868096 1.090317 6.580713 4.033098 2.346271 3.714127 7.802062 5.747664 5.978114 6.349986 1.788519 1.788925 0.000000 5.581066 8.316357 7.065289 8.140339 4.401394 6.202254 6.811128 4.539529 2.093809 5.758805 3.939865 4.918295 2.685818 6.932336 7.137010 8.135577 5.485261 7.049164 8.470648 6.229778 9.321231 9.463468 4.815252 3.954226 2.700439 5.962597 1.090784 6.293047 5.731285 4.514261 7.253081 8.826880 10.229474 10.478107 6.499414 6.404136 6.265524 0.000000 6.574047 9.223940 8.424759 9.203521 5.632845 6.909526 6.638567 4.520123 2.095321 6.586106 3.957392 4.945935 2.680949 7.524531 7.410821 8.812757 6.472614 8.251711 8.618988 6.272478 9.844895 9.750743 4.851909 3.955713 2.706727 5.940810 1.090836 7.418742 6.493361 5.653110 8.506018 8.770979 10.821579 10.683315 6.233598 6.366467 6.501076 1.789874 0.000000 6.317377 9.479032 8.101031 8.909485 5.204300 6.591608 6.974572 5.851545 2.020227 6.775583 4.259582 5.849431 3.743363 7.848658 7.825373 9.152695 6.822417 7.838917 9.104108 6.687998 10.266655 10.236874 5.421377 5.071122 3.235008 7.270958 1.087937 7.680368 7.117157 5.931691 7.865487 9.299849 11.241460 11.210892 7.615372 7.793997 7.645652 1.789755 1.790176 0.000000 C14H13F3N4O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8084,-1.7807,.31;3.1923,.3608,-1.6706;2.3529,-2.8471,-1.5403;3.4365,-1.9495,.1479;-.2974,-2.6004,-.1753;.9772,-1.4787,1.7279;-.3321,1.4693,2.9503;-3.0077,1.7854,-1.9915;-3.8767,-1.4932,1.0197;.7735,-.3353,-.5221;-2.1245,-.1465,1.3931;-1.5935,1.5455,-.189;-3.4725,.1386,-.5473;1.5449,.7635,-.0292;1.1125,1.5282,1.0687;2.7568,1.1041,-.6266;.3531,-.3409,-1.9446;2.3666,-2.6994,-.1959;1.9093,2.5734,1.5453;-.1839,1.2687,1.7619;3.5366,2.1593,-.1881;3.1053,2.8952,.913;-1.382,.8412,.9268;-2.6697,1.1559,-.875;-3.1554,-.4703,.5896;-2.2148,2.9219,-2.4147;-4.9933,-1.9424,.2145;1.1548,-.6648,-2.6071;.0603,.6781,-2.1895;-.5125,-.9905,-2.0566;2.3889,-3.6697,.305;1.5674,3.1436,2.3998;4.4685,2.3763,-.6961;3.707,3.7197,1.2757;-2.2335,3.7024,-1.6531;-2.695,3.2692,-3.3271;-1.1873,2.6185,-2.6173;-4.646,-2.2673,-.7672;-5.7319,-1.1466,.1094;-5.4126,-2.7809,.7664; 0.2562109 0.1604008 0.1346230 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= 680 RedAO= T EigKep= 1.43D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.56D-07 NBFU= 678 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= 702 698 698 702 702 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1834.57229563251 -1834.57229563241 0.000000000100 -1834.57229563 2 1.828884052552e+03 -1.038792653633e+04 3.689206022886e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414564777 LenY= 1414064221 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12411 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 5.97D-14 1.00D-09 XBig12= 2.34D+02 4.83D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 5.97D-14 1.00D-09 XBig12= 6.61D+01 1.04D+00. 120 vectors produced by pass 2 Test12= 5.97D-14 1.00D-09 XBig12= 7.23D-01 1.20D-01. 120 vectors produced by pass 3 Test12= 5.97D-14 1.00D-09 XBig12= 6.24D-03 6.80D-03. 120 vectors produced by pass 4 Test12= 5.97D-14 1.00D-09 XBig12= 2.41D-05 4.79D-04. 113 vectors produced by pass 5 Test12= 5.97D-14 1.00D-09 XBig12= 4.67D-08 1.43D-05. 58 vectors produced by pass 6 Test12= 5.97D-14 1.00D-09 XBig12= 7.43D-11 5.74D-07. 4 vectors produced by pass 7 Test12= 5.97D-14 1.00D-09 XBig12= 1.03D-13 3.03D-08. 3 vectors produced by pass 8 Test12= 5.97D-14 1.00D-09 XBig12= 1.62D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 778 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 310.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.122 55.656 305.133 -8.209 3.336 298.346 353.033 59.502 338.796 -12.449 6.639 364.292 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT129847.300S Mon Sep 9 11:16:37 2024 -89.09567 -24.73224 -24.73206 -24.71288 -19.18668 -19.18409 -19.15379 -19.15369 -19.14676 -14.38870 -14.33466 -14.33441 -14.33333 -10.38626 -10.32762 -10.32543 -10.29616 -10.28463 -10.28182 -10.25419 -10.22599 -10.22277 -10.21742 -10.21311 -10.20318 -10.20038 -10.19898 -8.15784 -6.12055 -6.12030 -6.11865 -1.30542 -1.25271 -1.24663 -1.15677 -1.12480 -1.11151 -1.08155 -1.04855 -1.02409 -0.98130 -0.92648 -0.91385 -0.88766 -0.79993 -0.78273 -0.77058 -0.75521 -0.74810 -0.72714 -0.71809 -0.68013 -0.65806 -0.64478 -0.63029 -0.60841 -0.59984 -0.59605 -0.59430 -0.58337 -0.56393 -0.54919 -0.54298 -0.52913 -0.52179 -0.51927 -0.51601 -0.49619 -0.49503 -0.48876 -0.48559 -0.48096 -0.47637 -0.47142 -0.46803 -0.44959 -0.44924 -0.44818 -0.44497 -0.43862 -0.43360 -0.42854 -0.42315 -0.41801 -0.40795 -0.39893 -0.39219 -0.38616 -0.38373 -0.37916 -0.37293 -0.36847 -0.36415 -0.36272 -0.34681 -0.33458 -0.31356 -0.30596 -0.30231 -0.30180 -0.29376 -0.28506 -0.27544 -0.26963 -0.09642 -0.05782 -0.04197 -0.03187 -0.00069 0.00327 0.00927 0.01129 0.01340 0.02151 0.02240 0.02433 0.03133 0.03252 0.03759 0.03911 0.04320 0.05034 0.05220 0.05567 0.06072 0.06188 0.06357 0.06672 0.07229 0.07588 0.07774 0.08227 0.08942 0.09261 0.09686 0.09829 0.09983 0.10217 0.10658 0.11029 0.11289 0.11793 0.12185 0.12542 0.12629 0.12928 0.13144 0.13230 0.14161 0.14369 0.14593 0.15109 0.15249 0.15394 0.15750 0.16046 0.16258 0.16562 0.16811 0.17161 0.17465 0.17657 0.17965 0.18230 0.18364 0.18601 0.19130 0.19312 0.19899 0.19941 0.20198 0.20359 0.20792 0.21356 0.21641 0.21729 0.22031 0.22353 0.22711 0.22945 0.23402 0.23452 0.23592 0.24126 0.24198 0.24872 0.25191 0.25267 0.25704 0.25945 0.26532 0.26939 0.27051 0.27535 0.27756 0.27968 0.28282 0.28716 0.28802 0.29072 0.29262 0.29754 0.30179 0.30200 0.30338 0.30724 0.31391 0.31548 0.31687 0.31951 0.32151 0.32291 0.32827 0.33026 0.33206 0.33578 0.34242 0.34363 0.34688 0.35169 0.35611 0.36029 0.36350 0.36506 0.37136 0.37369 0.38005 0.38439 0.38691 0.39220 0.39438 0.39871 0.40171 0.40368 0.40898 0.41304 0.41505 0.41578 0.42199 0.42705 0.42972 0.43648 0.43745 0.44194 0.45022 0.45224 0.46045 0.46223 0.46660 0.46887 0.47278 0.47716 0.48185 0.48968 0.49747 0.50292 0.51107 0.51997 0.53044 0.53129 0.53903 0.54622 0.55439 0.55612 0.56343 0.56617 0.57656 0.57734 0.58809 0.59382 0.59829 0.60494 0.61099 0.62119 0.62205 0.63029 0.63300 0.64060 0.64287 0.65404 0.65731 0.66494 0.66946 0.67037 0.67878 0.68848 0.69184 0.70031 0.71035 0.71141 0.71304 0.71872 0.72559 0.73295 0.73826 0.74348 0.74968 0.75400 0.76129 0.76684 0.77687 0.78088 0.78469 0.79399 0.80557 0.80893 0.81624 0.82069 0.82298 0.83182 0.83455 0.84991 0.85888 0.86921 0.87486 0.89526 0.90664 0.91002 0.91646 0.92033 0.92701 0.93186 0.94412 0.94880 0.95852 0.97306 0.97705 0.97955 0.98748 0.99426 0.99574 1.00480 1.01871 1.02886 1.03206 1.03808 1.04195 1.05264 1.05574 1.06235 1.07164 1.07391 1.07794 1.08559 1.09804 1.10521 1.11042 1.11688 1.12232 1.13238 1.14054 1.15024 1.16521 1.16919 1.17692 1.18749 1.19674 1.20295 1.21024 1.22058 1.22403 1.22949 1.23922 1.24653 1.25429 1.26651 1.27567 1.29477 1.29933 1.30850 1.31465 1.31618 1.32818 1.33651 1.34456 1.35541 1.36597 1.37152 1.37800 1.38055 1.39212 1.39817 1.40360 1.40707 1.42118 1.43438 1.44395 1.44857 1.45563 1.46639 1.47486 1.48326 1.49500 1.50475 1.50885 1.51429 1.52995 1.53102 1.54260 1.54726 1.54927 1.55576 1.55997 1.56271 1.57141 1.57554 1.58410 1.59633 1.60921 1.61629 1.62781 1.63396 1.64132 1.64585 1.65168 1.65866 1.67033 1.67956 1.68966 1.70097 1.70390 1.71405 1.72300 1.72812 1.72949 1.73166 1.73477 1.74118 1.75190 1.76174 1.76977 1.78115 1.78606 1.79825 1.81847 1.81902 1.82833 1.83032 1.84305 1.85490 1.87402 1.88358 1.89372 1.89748 1.90879 1.91396 1.91889 1.92421 1.94278 1.95097 1.96725 1.97978 1.98342 1.99695 2.00491 2.02125 2.03255 2.04486 2.05032 2.05546 2.06077 2.08273 2.09498 2.10985 2.11687 2.11934 2.12839 2.13340 2.14062 2.17220 2.17935 2.19004 2.20276 2.21145 2.22004 2.23224 2.24136 2.26749 2.28448 2.32081 2.35081 2.37033 2.39447 2.40383 2.41555 2.42280 2.43874 2.44113 2.44652 2.47359 2.49920 2.50467 2.51210 2.52111 2.52731 2.53411 2.54643 2.55810 2.56489 2.58364 2.59108 2.60982 2.63018 2.65115 2.66035 2.68034 2.69641 2.70069 2.70428 2.70727 2.71402 2.73016 2.73217 2.74034 2.74317 2.74705 2.75229 2.76863 2.77328 2.77890 2.79196 2.79712 2.79935 2.80364 2.81888 2.82167 2.83068 2.83210 2.84827 2.85261 2.85508 2.86151 2.87010 2.87626 2.88695 2.90542 2.90816 2.91696 2.95038 2.95773 2.98311 2.99724 3.01397 3.02394 3.03702 3.05766 3.06083 3.07547 3.07928 3.09299 3.10937 3.12200 3.14669 3.15135 3.17057 3.18473 3.21049 3.23854 3.24293 3.24892 3.28082 3.29757 3.33309 3.35788 3.36605 3.37893 3.41094 3.44223 3.45705 3.48764 3.52696 3.55158 3.58331 3.58726 3.60854 3.64664 3.65781 3.67456 3.70966 3.74942 3.75845 3.77083 3.78277 3.78493 3.78900 3.79576 3.80405 3.80764 3.81033 3.81579 3.82772 3.83994 3.86744 3.95359 3.96425 3.98015 3.98374 3.99109 3.99950 4.01036 4.01270 4.02482 4.05790 4.06910 4.10101 4.10548 4.12056 4.12821 4.14142 4.19522 4.30775 4.43355 4.44197 4.50946 4.51628 4.66326 4.83745 4.84092 4.89374 4.91262 4.94329 4.96740 5.01249 5.03375 5.06420 5.08773 5.10990 5.12335 5.17165 5.18868 5.22007 5.26435 5.32661 5.38373 5.41781 5.73451 5.77537 5.85978 6.29512 6.35184 6.35520 6.37487 6.40409 6.50128 6.52579 6.72256 6.77759 8.23242 17.40615 17.44857 17.55932 23.58315 23.62144 23.81521 23.82386 23.87237 23.91368 23.91742 23.92324 23.93756 23.97153 23.99180 24.03837 24.06722 24.16695 35.53994 35.56557 35.68784 35.70382 49.88198 49.91911 49.93110 49.97770 49.99140 66.74782 66.78697 66.81610 189.36398 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S F F F O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.660936 -0.135258 -0.062319 -0.042444 -0.053200 -0.046821 -0.219915 -0.150522 -0.128307 0.216279 0.064129 0.140955 -0.151050 -0.849115 0.402352 0.088372 -0.301888 -0.388603 0.394841 -0.305708 -0.159324 -0.402463 -1.048203 0.200518 0.144801 -0.266437 -0.239248 0.221786 0.205769 0.226737 0.312163 0.176750 0.185415 0.182442 0.189818 0.191785 0.184359 0.186309 0.184717 0.189594 -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 S F F F O O O O O N N N N C C C C C C C C C C C C C C 0.660936 -0.135258 -0.062319 -0.042444 -0.053200 -0.046821 -0.219915 -0.150522 -0.128307 0.216279 0.064129 0.140955 -0.151050 -0.849115 0.402352 0.088372 0.352403 -0.076439 0.571591 -0.305708 0.026090 -0.220020 -1.048203 0.200518 0.144801 0.299525 0.321371 0.00000 1.08504874e+00 1.54891681e+00 -2.94122411e+00 3.27122186e+02 5.56560279e+01 3.05133312e+02 -8.20855490e+00 3.33610919e+00 2.98345766e+02 -9.5397 0.0004 0.0010 0.0019 3.7700 13.4556 25.5054 33.6941 37.9234 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8447 33.6809 37.8989 51.0712 59.9963 63.3011 86.4362 100.3911 101.2707 120.9501 128.6803 142.3990 150.6494 175.9501 182.0528 188.8317 193.0242 209.4786 212.0805 225.2219 238.2211 245.0847 255.0861 277.3755 298.8700 303.1007 310.6203 338.9208 352.1063 372.0651 401.1719 427.9843 446.8563 471.1376 503.2891 514.4584 520.7073 542.0735 559.1440 573.6026 585.3565 592.3697 604.4120 661.9426 703.0117 706.1080 760.9970 763.7706 777.1211 792.3063 827.9332 834.4016 854.4306 882.1892 928.5208 935.5301 949.9918 1000.2363 1006.5356 1017.1045 1049.9709 1070.6949 1076.2824 1093.5964 1105.8772 1119.1625 1128.4732 1146.9604 1171.7795 1175.5714 1180.5970 1196.0853 1206.2164 1221.1890 1254.6046 1260.7805 1275.4455 1283.8062 1292.9771 1318.6843 1331.9927 1340.2152 1363.7539 1407.2920 1430.1373 1456.4074 1478.6986 1479.1907 1479.6323 1482.8838 1485.0275 1487.3613 1495.1859 1496.4695 1503.7024 1525.8600 1563.5242 1590.3643 1612.1643 1636.8541 1732.2141 3053.6735 3058.0778 3073.2817 3110.4344 3136.3815 3141.2808 3153.5021 3163.4046 3163.6561 3173.7743 3190.3700 3202.7994 3209.1279 6.9836 10.0898 6.9917 8.3230 7.6512 7.6595 8.2060 4.6110 8.6561 3.2045 4.2415 5.3774 1.8325 1.9458 1.9609 1.6016 15.4322 6.1184 1.7587 5.0158 5.7262 3.2796 3.4161 4.9047 5.1477 9.8403 8.0911 5.7655 7.5489 6.5893 9.6039 8.9418 9.5726 5.8886 6.5075 7.0285 11.3342 6.7326 5.9894 7.6185 5.1607 10.1298 7.4030 7.2551 5.3770 8.0243 3.0139 11.3401 3.8879 3.6250 6.4400 4.4313 8.3151 4.1139 5.7245 1.6261 6.2133 13.5562 1.3418 7.8524 6.4670 8.9742 7.4397 3.5831 2.3585 7.1209 4.1768 1.3330 1.2692 1.2919 1.4699 1.4416 1.5397 1.7438 3.6197 6.9897 2.7446 5.1054 5.7809 1.3214 8.3877 1.1579 4.4387 5.6091 2.1537 1.1801 1.0528 1.0474 1.0759 1.0668 1.0972 2.9906 1.5354 2.0888 1.0833 2.1829 9.0366 10.5767 7.0462 7.1483 12.9982 1.0294 1.0292 1.0327 1.0903 1.1090 1.1085 1.1056 1.1071 1.1073 1.1035 1.0888 1.0925 1.0976 0.0025 0.0067 0.0059 0.0128 0.0162 0.0181 0.0361 0.0274 0.0523 0.0276 0.0414 0.0642 0.0245 0.0355 0.0383 0.0336 0.3388 0.1582 0.0466 0.1499 0.1915 0.1161 0.1310 0.2223 0.2709 0.5326 0.4600 0.3902 0.5514 0.5374 0.9107 0.9650 1.1262 0.7701 0.9712 1.0960 1.8106 1.1656 1.1033 1.4769 1.0418 2.0943 1.5934 1.8730 1.5657 2.3572 1.0284 3.8976 1.3834 1.3407 2.6009 1.8178 3.5766 1.8864 2.9079 0.8385 3.3038 7.9908 0.8009 4.7861 4.2006 6.0614 5.0776 2.5247 1.6994 5.2550 3.1339 1.0332 1.0268 1.0519 1.2071 1.2151 1.3199 1.5322 3.3569 6.5462 2.6306 4.9577 5.6941 1.3538 8.7680 1.2254 4.8638 6.5450 2.5953 1.4748 1.3563 1.3502 1.3878 1.3822 1.4257 3.8981 2.0223 2.7560 1.4432 2.9944 13.0156 15.7614 10.7901 11.2842 22.9793 5.6553 5.6709 5.7471 6.2150 6.4277 6.4445 6.4779 6.5277 6.5295 6.5487 6.5295 6.6029 6.6599 1.5257 0.0437 0.0872 2.7862 2.2584 2.6790 2.8952 4.9813 0.5994 5.6403 19.6530 0.7446 0.4365 0.3790 5.0705 4.0734 7.5487 6.6560 2.5839 6.7077 1.4839 1.2846 9.3606 6.0664 6.2265 7.3952 1.8690 3.9495 5.7033 2.7207 3.5072 37.5456 30.8072 24.1314 184.3059 19.0889 57.1599 5.8851 19.9404 7.5602 1.6498 52.9098 5.7052 14.2987 16.7392 27.8172 10.1806 0.7049 15.7669 128.1612 140.8318 51.4866 7.6439 142.8126 38.0514 14.0364 42.2776 13.3520 0.5963 159.9673 71.4156 385.2086 291.7088 15.0712 75.0252 36.8006 188.1684 0.0351 0.6607 5.7414 14.3684 22.8741 5.8402 132.3554 96.0194 175.0291 214.4777 254.3697 415.8898 88.8508 4.4569 3.1448 1104.8490 176.0630 307.6624 18.2968 31.1391 16.0046 28.9607 8.3467 57.2711 155.1629 51.2916 66.5111 94.0498 287.9142 715.6711 811.0612 36.2860 42.2968 450.2400 32.4067 25.5304 27.0530 3.2532 18.5912 23.8331 4.7470 15.6255 14.4251 2.1936 2.3227 1.6231 1.3746 -0.08 0.05 -0.00 0.05 -0.06 0.08 -0.17 0.03 -0.06 -0.09 -0.13 -0.03 -0.13 0.11 0.01 -0.03 0.03 -0.01 -0.03 0.19 -0.02 -0.03 -0.06 -0.01 0.18 -0.11 -0.01 -0.01 0.06 0.01 0.07 0.02 0.00 -0.02 0.04 -0.01 0.07 -0.09 -0.01 0.02 0.03 0.03 0.02 0.06 0.01 0.05 -0.03 0.06 0.01 0.09 0.00 -0.14 -0.03 -0.06 0.05 0.03 0.02 -0.00 0.11 -0.01 0.08 -0.06 0.07 0.08 -0.03 0.05 0.02 0.06 -0.00 0.01 -0.03 -0.01 0.10 -0.06 -0.01 -0.10 -0.01 -0.02 0.23 -0.21 -0.03 0.03 0.12 0.01 -0.01 0.09 0.03 0.02 0.08 -0.03 -0.21 -0.06 -0.11 0.05 0.05 0.00 0.11 -0.10 0.09 0.11 -0.05 0.06 -0.15 -0.01 -0.02 -0.12 -0.05 -0.02 -0.08 0.05 -0.01 0.28 -0.19 -0.02 0.17 -0.28 -0.06 0.29 -0.24 -0.03 -0.02 -0.01 -0.10 0.08 -0.13 0.06 0.25 0.31 -0.05 0.00 -0.03 0.29 0.04 -0.03 -0.22 -0.14 -0.06 -0.08 -0.01 0.08 -0.06 -0.11 -0.04 0.01 -0.03 0.04 0.12 -0.01 0.01 -0.06 -0.00 0.03 0.02 -0.04 -0.01 -0.04 -0.07 -0.01 0.06 0.02 -0.02 -0.02 0.01 -0.00 -0.04 0.06 -0.09 0.03 0.03 0.07 -0.07 0.04 0.06 -0.02 0.04 -0.03 -0.02 -0.00 0.04 -0.05 0.10 -0.12 0.06 0.08 -0.09 0.03 -0.01 0.01 -0.03 -0.07 -0.02 0.01 -0.03 0.02 0.06 -0.14 -0.04 -0.04 -0.08 0.04 0.18 0.06 0.15 -0.06 -0.03 0.06 -0.01 0.07 0.02 -0.12 -0.05 -0.04 -0.21 0.04 -0.02 -0.03 0.13 -0.17 0.10 0.10 -0.12 0.05 -0.10 -0.04 -0.04 -0.18 -0.05 -0.02 -0.15 -0.04 -0.09 -0.13 0.01 0.17 -0.06 0.05 0.19 -0.07 0.06 0.22 -0.05 -0.02 0.03 -0.12 -0.06 -0.11 0.10 0.05 0.11 -0.04 0.10 0.18 0.00 -0.07 -0.01 -0.11 0.01 0.03 0.06 0.00 0.02 -0.01 0.14 0.08 0.11 -0.09 -0.13 -0.08 -0.03 0.00 0.05 -0.03 -0.03 -0.00 0.07 0.07 0.04 0.03 -0.02 -0.04 -0.03 -0.04 0.01 -0.02 -0.02 -0.07 -0.05 -0.10 -0.13 -0.04 0.02 0.02 0.05 0.11 0.05 -0.03 -0.06 0.03 -0.00 0.02 -0.03 -0.06 -0.13 0.02 -0.05 -0.12 0.02 0.02 0.03 0.01 0.08 0.05 0.06 -0.02 -0.05 -0.00 0.15 0.13 0.16 -0.11 -0.18 -0.16 -0.07 -0.01 -0.12 -0.04 0.01 -0.14 -0.03 0.06 0.03 0.05 0.11 0.09 -0.02 -0.05 -0.05 -0.07 -0.18 0.05 -0.06 -0.15 -0.01 0.13 0.15 0.01 0.18 0.13 -0.00 0.15 0.13 0.20 -0.02 -0.19 0.11 -0.15 -0.14 0.20 -0.17 -0.24 -0.10 0.04 -0.08 -0.07 0.15 -0.12 0.02 -0.16 0.12 -0.10 0.22 -0.01 -0.06 0.06 -0.20 -0.23 0.01 -0.06 0.04 -0.02 0.04 0.12 -0.14 -0.06 0.01 0.02 0.09 -0.01 0.05 -0.06 0.01 0.02 0.07 0.05 -0.04 0.01 0.07 -0.07 0.01 -0.00 0.02 -0.02 0.04 -0.04 0.04 -0.02 0.06 -0.04 0.02 0.06 -0.07 -0.03 0.07 0.09 0.08 -0.10 0.10 0.03 -0.02 0.04 0.02 0.00 0.02 0.07 -0.08 0.10 0.03 -0.00 0.04 0.08 -0.08 -0.01 0.03 -0.01 0.06 0.09 -0.12 -0.06 0.03 -0.02 0.09 -0.03 -0.14 -0.04 0.25 0.11 -0.13 -0.11 0.24 -0.06 0.04 0.16 0.26 0.12 -0.15 0.15 0.00 0.03 0.01 0.11 -0.13 0.15 0.04 -0.11 -0.08 0.09 -0.16 -0.08 0.10 -0.08 -0.03 0.07 -0.09 0.12 0.04 -0.02 0.01 0.00 0.02 0.13 -0.02 -0.02 0.03 -0.14 0.01 -0.05 -0.02 0.31 -0.15 -0.02 -0.08 0.06 -0.03 -0.02 0.06 0.05 -0.05 0.02 0.03 -0.02 0.09 0.23 -0.14 -0.11 -0.03 0.06 0.03 -0.07 -0.01 0.05 -0.04 0.06 0.07 0.05 -0.00 0.04 0.11 -0.05 -0.05 -0.06 -0.00 0.03 -0.02 -0.01 0.05 -0.09 0.01 -0.03 -0.10 -0.02 0.06 -0.04 0.03 -0.11 -0.00 -0.00 0.01 -0.00 0.00 0.08 -0.08 0.02 -0.07 -0.04 0.01 -0.05 -0.01 0.03 0.08 0.12 -0.06 -0.03 0.01 0.02 0.02 0.20 -0.11 -0.07 0.04 0.01 -0.04 -0.16 -0.15 0.06 0.03 0.00 0.01 -0.19 0.08 0.11 -0.09 -0.08 -0.32 0.03 -0.00 0.03 -0.11 0.03 -0.12 -0.03 0.02 -0.08 0.05 -0.07 -0.11 0.29 -0.18 -0.14 0.25 -0.04 0.07 0.13 -0.08 0.02 0.06 0.01 -0.17 -0.02 0.06 -0.01 0.06 -0.02 0.04 -0.11 -0.05 -0.03 0.01 0.03 -0.04 0.07 0.23 -0.19 0.10 -0.10 0.09 0.11 -0.02 0.03 -0.11 0.19 -0.03 -0.04 -0.01 -0.05 -0.00 0.02 -0.01 -0.09 -0.01 0.05 -0.02 0.05 -0.02 -0.04 0.04 -0.03 -0.02 0.01 -0.02 -0.05 -0.02 0.02 -0.01 -0.02 0.04 -0.03 -0.08 0.03 -0.13 -0.04 0.06 0.11 0.11 -0.05 0.09 -0.12 0.10 -0.05 0.08 -0.01 0.07 -0.19 0.10 0.13 -0.22 0.15 -0.04 0.05 -0.02 -0.03 0.02 -0.03 -0.02 0.03 -0.02 -0.04 -0.01 -0.07 0.01 -0.00 -0.01 -0.16 -0.11 0.05 -0.07 -0.04 0.03 -0.16 -0.00 0.11 0.25 0.14 0.01 0.13 -0.13 0.12 0.09 -0.25 0.12 0.22 -0.31 0.21 -0.06 0.01 -0.10 -0.03 -0.05 -0.09 -0.04 -0.01 -0.05 0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.02 -0.00 -0.00 0.00 -0.09 -0.07 0.04 -0.19 0.19 0.05 -0.14 -0.03 0.02 0.11 -0.14 0.06 -0.09 -0.20 -0.09 -0.20 -0.04 0.01 0.11 0.06 0.06 -0.00 0.00 -0.02 0.07 0.06 -0.03 -0.02 0.05 -0.06 0.11 0.10 0.00 0.04 0.05 0.02 0.03 0.03 -0.02 -0.03 0.08 -0.05 0.05 0.01 -0.01 -0.07 0.09 0.01 0.05 0.04 0.07 -0.00 -0.04 -0.10 0.15 -0.10 -0.03 0.08 0.06 -0.06 0.01 -0.03 -0.12 0.14 -0.14 -0.04 0.08 0.08 0.03 0.03 0.03 -0.02 0.07 0.06 0.06 0.01 0.02 0.12 -0.07 -0.05 -0.00 0.01 0.05 0.10 0.09 0.06 -0.05 0.13 -0.01 0.15 0.05 0.05 -0.13 0.23 -0.17 -0.06 -0.01 -0.04 -0.17 0.22 -0.24 0.02 0.02 0.01 0.09 -0.01 -0.00 0.08 0.03 0.06 0.27 -0.11 0.01 0.07 -0.14 -0.20 0.11 -0.07 -0.05 -0.02 -0.02 0.00 -0.02 -0.01 0.02 -0.01 0.00 -0.01 -0.02 0.03 -0.02 -0.01 -0.01 -0.04 -0.04 -0.06 0.01 -0.08 0.20 -0.02 0.07 -0.02 -0.00 0.07 -0.09 -0.07 -0.01 -0.00 0.04 0.11 -0.14 -0.08 0.01 -0.00 0.04 0.09 -0.08 -0.05 0.00 -0.01 0.04 0.01 0.00 0.03 -0.01 -0.00 0.01 -0.02 0.03 0.04 -0.01 0.00 -0.01 -0.00 0.04 -0.01 -0.00 0.04 0.01 -0.03 0.03 -0.03 -0.03 0.05 -0.04 0.05 -0.06 -0.01 0.05 -0.04 -0.01 0.10 -0.11 -0.07 0.01 0.06 0.10 -0.17 0.18 0.12 -0.04 -0.00 0.03 0.03 0.05 0.05 -0.05 0.07 0.04 0.02 0.01 -0.00 -0.01 0.06 -0.03 -0.05 0.04 -0.06 -0.04 0.08 -0.08 -0.11 0.02 0.13 0.06 0.05 0.08 0.05 0.15 0.17 -0.44 0.20 0.02 -0.05 0.33 0.34 -0.22 0.22 0.13 -0.05 0.06 0.04 0.14 -0.21 0.14 -0.12 0.15 -0.01 -0.09 0.30 -0.10 -0.06 0.03 0.10 -0.04 0.12 0.02 0.14 -0.28 0.03 0.05 -0.05 -0.03 -0.01 -0.03 -0.02 -0.03 0.02 -0.02 0.01 -0.05 -0.02 -0.01 -0.01 0.02 0.04 -0.06 -0.04 0.00 0.00 -0.04 -0.01 0.04 -0.08 0.07 -0.10 0.03 0.04 -0.01 -0.04 -0.03 0.16 -0.01 -0.02 0.05 -0.09 0.04 -0.08 -0.02 0.07 -0.10 0.02 0.01 -0.01 -0.06 0.00 -0.04 0.00 0.02 -0.04 -0.01 0.02 -0.05 -0.03 -0.00 0.01 0.04 -0.07 0.04 0.02 0.16 0.25 -0.01 -0.25 -0.08 0.00 0.23 -0.26 -0.12 0.12 0.17 0.01 -0.04 0.08 -0.12 0.12 -0.17 0.08 0.01 0.00 -0.08 -0.13 0.01 0.04 0.05 -0.03 0.00 0.04 0.10 0.13 -0.12 0.01 0.01 -0.01 0.09 0.04 -0.11 0.07 0.04 0.03 0.03 -0.03 -0.02 -0.01 -0.00 0.05 -0.07 0.02 0.05 -0.07 0.02 0.03 0.00 0.01 0.04 0.08 -0.04 0.02 0.01 0.01 0.08 -0.07 -0.06 -0.07 0.05 0.04 -0.03 0.02 -0.04 -0.06 0.04 0.04 -0.02 0.00 0.02 0.07 -0.09 -0.07 -0.04 0.03 -0.04 -0.03 0.02 -0.03 -0.02 -0.00 -0.01 -0.04 0.02 -0.04 0.02 -0.03 0.02 -0.01 -0.01 -0.01 -0.02 0.02 0.00 0.01 -0.04 0.02 0.01 -0.04 0.02 -0.04 0.02 0.03 0.04 -0.06 -0.04 -0.01 -0.00 0.00 -0.10 0.14 0.16 -0.01 -0.00 -0.01 0.02 0.20 -0.06 -0.23 -0.02 0.01 0.08 -0.13 -0.07 -0.04 -0.01 0.05 0.00 -0.01 -0.00 0.03 -0.06 0.04 0.03 -0.07 0.04 -0.45 0.08 0.21 0.00 0.08 0.09 0.02 0.40 0.37 0.08 -0.18 0.08 0.04 0.02 -0.22 -0.12 0.11 0.08 -0.02 -0.02 0.01 0.05 0.04 -0.04 -0.05 0.08 -0.02 -0.04 0.06 -0.02 -0.02 -0.02 0.04 -0.03 0.04 0.00 -0.06 0.23 -0.06 0.03 0.03 0.06 -0.10 0.02 0.03 0.04 -0.04 -0.05 -0.05 -0.02 0.06 0.06 -0.12 -0.00 -0.04 0.01 0.04 0.02 -0.04 -0.03 0.01 -0.06 -0.01 0.01 0.00 -0.03 0.16 -0.10 -0.08 -0.01 0.02 -0.01 -0.00 -0.05 -0.01 -0.00 0.00 -0.01 -0.01 0.02 -0.02 -0.02 -0.01 -0.00 0.01 -0.09 0.02 0.02 -0.04 0.03 -0.06 0.00 0.05 0.11 0.01 0.14 0.02 -0.06 -0.08 0.32 0.17 -0.03 -0.13 -0.17 -0.06 0.37 -0.36 -0.19 0.04 0.00 -0.05 -0.01 -0.07 0.00 -0.02 0.05 -0.03 -0.03 -0.00 0.01 0.21 -0.06 0.21 0.10 0.14 0.19 0.08 -0.06 0.06 0.15 -0.09 -0.02 -0.01 -0.10 -0.20 -0.01 -0.05 -0.09 0.02 0.10 -0.06 -0.03 -0.10 0.05 0.06 -0.07 0.01 0.05 -0.07 0.01 0.02 0.06 -0.00 0.07 0.17 -0.08 0.02 0.08 0.03 0.05 0.00 0.06 -0.01 -0.10 -0.06 -0.06 0.07 -0.08 -0.01 -0.10 0.04 -0.05 -0.01 0.11 -0.06 0.03 0.07 -0.08 0.07 -0.06 -0.07 0.07 -0.05 -0.03 -0.02 0.00 -0.06 0.03 -0.08 0.01 0.01 -0.00 -0.03 0.03 -0.04 -0.03 0.02 0.03 0.03 -0.08 0.04 0.01 -0.04 0.00 -0.04 -0.05 0.08 -0.03 0.01 0.09 -0.03 -0.05 0.03 0.22 -0.14 -0.00 -0.06 0.02 -0.06 -0.11 -0.12 -0.06 0.09 0.05 -0.14 -0.15 0.15 -0.03 -0.09 0.03 0.05 -0.02 0.05 -0.05 0.08 -0.16 0.10 0.05 -0.08 0.03 0.35 -0.09 -0.04 0.26 -0.11 -0.01 0.17 -0.29 -0.00 -0.14 0.23 -0.16 -0.10 0.01 0.16 0.01 -0.11 -0.19 0.01 0.02 0.01 0.01 -0.02 0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 -0.01 0.05 -0.00 0.02 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.01 0.02 -0.07 0.02 0.02 0.03 0.01 0.02 -0.02 -0.02 0.00 0.05 -0.09 -0.05 -0.01 -0.03 -0.01 0.04 0.01 0.01 0.02 0.01 -0.01 0.03 -0.01 0.00 -0.08 0.05 0.05 -0.00 0.01 0.00 0.01 0.03 -0.02 0.01 -0.02 -0.03 0.04 -0.01 -0.00 0.02 0.01 -0.02 0.02 -0.06 -0.03 0.01 -0.05 -0.02 -0.03 -0.01 0.00 -0.01 0.03 0.07 -0.01 -0.03 -0.04 -0.27 -0.35 0.02 0.33 0.15 -0.02 -0.37 0.40 0.18 0.00 0.01 0.00 0.00 0.05 -0.04 0.04 -0.01 0.01 0.02 0.02 -0.03 0.17 -0.09 0.20 -0.13 0.20 0.20 -0.06 -0.01 -0.15 0.08 -0.13 0.03 0.02 -0.02 -0.19 -0.08 0.04 0.01 -0.00 0.01 -0.01 -0.04 -0.02 0.02 0.01 -0.01 -0.01 0.01 -0.02 -0.00 0.01 -0.02 0.01 0.00 0.03 -0.02 -0.02 -0.04 0.02 -0.01 0.07 0.02 0.06 -0.00 0.01 -0.04 0.01 -0.01 -0.01 0.06 0.00 0.03 0.00 -0.04 0.06 -0.05 -0.07 -0.05 0.01 -0.00 -0.03 0.01 0.01 -0.04 -0.00 0.01 0.04 -0.04 -0.04 0.00 0.00 -0.01 -0.03 -0.00 0.01 -0.02 0.01 0.01 -0.03 -0.01 0.01 -0.02 -0.01 0.01 -0.00 0.04 -0.01 0.03 -0.00 -0.04 0.03 -0.00 -0.03 0.06 0.03 0.01 0.01 -0.03 0.12 0.10 -0.01 0.01 0.01 -0.05 -0.08 0.08 -0.08 -0.08 -0.01 0.00 -0.00 -0.02 -0.01 0.02 -0.03 -0.03 0.02 -0.01 -0.02 0.02 0.50 -0.15 0.20 -0.20 0.34 0.27 -0.08 -0.15 -0.43 -0.05 -0.20 0.15 0.06 0.01 0.03 -0.04 0.08 0.25 -0.00 -0.01 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.03 -0.03 -0.03 0.06 0.02 -0.05 0.05 -0.01 0.02 0.01 -0.01 -0.01 -0.02 0.04 -0.02 0.02 -0.03 -0.06 -0.06 0.05 0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.02 0.00 -0.00 0.00 -0.02 -0.03 -0.00 -0.00 -0.00 -0.00 -0.03 0.00 -0.01 -0.02 -0.00 -0.03 0.00 -0.01 0.02 -0.02 -0.00 0.02 -0.01 0.01 -0.04 -0.01 0.01 -0.03 -0.03 0.03 -0.01 0.08 0.06 0.08 0.01 -0.10 0.13 -0.07 -0.16 -0.00 0.11 -0.00 -0.05 -0.10 0.08 0.04 0.00 -0.00 -0.01 -0.04 0.00 -0.01 0.01 -0.01 0.04 -0.02 -0.00 0.03 -0.14 0.07 0.07 0.24 0.02 -0.02 0.14 0.14 0.30 -0.12 0.23 -0.02 -0.21 -0.25 0.49 0.33 -0.34 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.02 0.00 0.02 0.00 -0.06 -0.01 0.01 -0.02 -0.03 -0.00 0.00 0.00 -0.05 0.06 0.07 0.05 -0.05 -0.03 0.02 -0.01 0.01 -0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.02 0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 0.01 0.00 0.01 0.02 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.01 0.02 0.03 -0.04 -0.01 -0.00 0.01 0.03 -0.09 0.01 -0.00 -0.01 0.08 -0.07 0.05 0.06 0.00 -0.03 0.00 0.01 0.06 -0.03 -0.03 0.00 0.00 0.00 0.02 -0.00 0.01 -0.01 -0.00 -0.02 0.01 -0.00 -0.01 0.07 -0.11 0.12 -0.27 0.14 0.15 -0.13 0.02 -0.26 -0.09 0.53 -0.25 -0.16 -0.01 0.35 0.22 -0.22 -0.34 -0.05 -0.05 -0.08 0.04 -0.02 0.04 0.37 -0.16 -0.09 -0.31 0.21 0.15 -0.37 0.18 0.25 0.46 -0.12 -0.13 -0.04 0.04 0.01 -0.01 -0.00 0.00 0.02 0.01 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.01 0.02 0.02 0.00 0.03 0.01 0.00 0.00 -0.05 0.02 0.01 -0.08 0.04 -0.01 -0.01 0.01 0.00 0.02 -0.03 -0.06 -0.06 -0.11 -0.01 -0.06 0.04 -0.00 -0.01 0.02 -0.07 0.04 -0.02 -0.06 0.02 -0.01 0.01 0.02 0.01 0.02 0.01 0.00 0.02 0.01 0.01 -0.04 0.00 -0.05 0.02 0.04 -0.01 0.03 0.08 -0.03 -0.04 0.02 -0.00 0.04 -0.02 -0.07 0.00 -0.02 -0.04 -0.01 -0.09 0.06 -0.10 0.10 -0.06 -0.10 0.06 -0.03 -0.01 0.01 -0.05 -0.10 -0.01 -0.02 -0.05 0.01 -0.10 0.02 0.04 -0.01 0.03 0.05 -0.00 0.01 0.04 -0.02 -0.01 -0.07 0.01 0.11 0.20 -0.10 0.01 0.01 -0.02 -0.06 0.02 0.02 -0.03 -0.05 0.02 -0.01 -0.10 0.02 0.17 0.04 -0.01 -0.03 0.01 0.03 0.04 -0.07 -0.05 0.03 -0.06 -0.01 -0.09 0.09 0.09 -0.08 0.06 0.07 0.07 -0.10 -0.06 0.02 -0.01 -0.07 -0.06 0.07 -0.14 0.07 0.02 0.01 -0.06 -0.13 0.01 -0.01 -0.03 -0.01 -0.12 0.11 -0.13 -0.01 0.06 -0.04 0.11 -0.08 0.17 0.01 -0.01 0.08 -0.09 0.08 0.07 -0.02 -0.01 0.02 0.01 -0.02 0.01 0.03 -0.02 0.04 -0.04 0.06 -0.02 -0.15 -0.33 -0.01 0.10 -0.11 -0.07 -0.18 0.01 0.12 0.04 -0.05 -0.04 -0.23 0.18 -0.22 0.20 -0.16 0.29 0.02 -0.04 0.15 0.13 -0.05 0.06 0.02 0.04 0.07 0.00 -0.10 -0.02 -0.11 0.04 -0.04 0.04 0.13 0.03 -0.10 0.09 -0.02 0.00 0.01 0.00 -0.03 -0.04 0.02 -0.00 0.02 -0.01 0.01 -0.00 -0.01 -0.00 0.02 0.01 -0.00 0.03 -0.00 -0.01 -0.00 0.02 -0.05 0.03 0.04 0.02 -0.02 -0.02 0.01 -0.00 -0.01 -0.03 0.05 0.04 0.01 -0.00 -0.01 0.03 -0.03 -0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.02 -0.02 -0.01 0.00 0.15 -0.09 -0.06 0.00 0.01 -0.01 0.01 -0.02 0.01 -0.01 0.00 0.02 -0.02 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 0.02 0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.05 0.01 0.01 -0.00 0.04 -0.02 0.09 -0.49 0.06 0.55 -0.01 -0.25 -0.09 0.23 -0.03 0.00 0.00 -0.02 0.02 -0.03 0.03 -0.03 0.01 -0.03 -0.01 -0.01 -0.01 -0.27 0.13 -0.12 0.10 -0.16 -0.14 0.01 0.06 0.26 -0.02 -0.01 -0.01 0.05 0.09 -0.03 -0.06 0.08 -0.00 -0.01 -0.00 -0.03 0.22 -0.01 0.09 -0.04 0.02 0.01 0.01 -0.00 -0.01 0.04 -0.10 0.04 -0.04 0.15 -0.06 0.00 0.07 -0.01 0.01 0.00 0.01 0.04 0.01 0.01 0.02 -0.06 -0.11 0.00 0.04 0.03 0.02 0.04 0.03 0.06 -0.00 -0.00 0.00 -0.06 -0.07 0.01 -0.15 0.00 0.02 0.01 -0.01 -0.23 -0.05 -0.04 -0.00 0.01 0.01 -0.03 -0.16 0.09 0.01 -0.04 0.01 -0.10 0.11 -0.02 -0.11 0.02 0.03 0.00 0.03 0.03 0.03 0.02 0.01 0.03 0.02 0.01 -0.04 0.01 -0.05 0.03 0.04 0.01 -0.40 -0.26 -0.16 -0.05 -0.00 -0.05 -0.39 0.13 0.15 0.01 0.00 -0.00 -0.03 -0.28 0.16 -0.14 0.21 -0.04 -0.18 0.06 0.05 -0.00 0.02 -0.06 -0.10 -0.01 -0.03 -0.05 0.02 -0.11 0.02 0.06 -0.00 0.04 0.05 0.04 0.03 0.03 -0.00 -0.02 -0.01 -0.02 -0.07 0.05 0.03 0.02 -0.02 -0.02 -0.03 -0.01 0.01 0.01 -0.09 0.02 -0.02 0.05 -0.04 -0.04 -0.03 -0.02 0.01 -0.01 0.03 0.08 0.03 0.04 -0.08 -0.01 -0.03 0.15 -0.05 -0.01 0.20 -0.14 -0.12 -0.02 0.13 0.15 -0.09 0.03 -0.02 -0.07 0.07 -0.04 -0.06 0.01 0.06 -0.07 -0.10 -0.04 -0.02 -0.01 -0.02 -0.13 0.12 -0.05 0.01 0.00 -0.02 0.00 -0.08 0.16 -0.05 0.02 0.07 0.14 -0.08 -0.07 0.08 -0.01 0.01 0.08 0.03 0.06 -0.07 0.02 -0.02 0.11 0.12 -0.05 -0.05 -0.11 -0.02 -0.12 -0.13 -0.11 -0.04 -0.15 0.00 -0.03 -0.01 -0.02 -0.21 0.16 -0.11 0.07 -0.18 0.24 -0.03 -0.00 0.09 -0.23 0.09 -0.09 -0.04 -0.11 -0.09 -0.02 0.12 0.09 0.20 0.01 0.02 0.23 0.21 -0.21 -0.07 0.22 -0.05 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.03 0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.06 -0.07 -0.06 -0.10 0.12 0.10 -0.02 -0.01 -0.01 0.14 -0.14 -0.11 -0.11 0.15 0.10 0.01 0.01 0.01 -0.02 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.09 -0.08 -0.05 -0.00 -0.00 -0.01 -0.03 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.03 -0.02 0.00 0.01 0.01 0.01 -0.00 -0.01 0.03 0.02 0.03 -0.01 -0.01 -0.05 0.03 0.01 0.04 -0.01 -0.02 0.06 -0.33 0.04 0.34 -0.03 -0.18 -0.05 0.11 -0.04 -0.00 -0.01 -0.01 -0.04 0.02 -0.02 0.01 -0.03 0.04 -0.02 -0.00 0.02 0.12 -0.13 0.18 -0.25 0.22 0.19 -0.09 0.05 -0.27 0.16 0.23 -0.06 -0.14 -0.16 0.08 0.22 -0.20 -0.17 -0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.03 -0.00 -0.01 -0.11 0.14 0.13 -0.11 0.12 0.10 -0.02 0.01 0.01 0.02 -0.02 -0.01 0.04 -0.02 -0.00 0.16 -0.15 -0.12 -0.01 0.01 0.00 -0.00 0.02 0.00 -0.01 0.00 0.01 -0.05 0.01 0.02 -0.00 0.00 -0.00 -0.01 0.03 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.00 0.01 0.01 0.04 -0.05 -0.02 0.05 -0.03 -0.02 0.04 -0.04 -0.03 0.03 -0.03 -0.05 0.01 -0.01 0.00 -0.03 0.11 -0.01 -0.16 -0.02 0.04 0.02 -0.08 0.02 -0.01 0.00 0.00 -0.02 0.03 -0.02 0.02 -0.03 0.03 0.00 0.01 0.00 -0.04 0.18 -0.26 0.20 -0.24 -0.22 0.05 -0.14 0.19 0.07 0.34 -0.09 -0.22 -0.19 0.23 0.27 -0.28 -0.20 0.02 -0.02 -0.02 -0.10 0.03 -0.10 -0.06 0.02 0.02 -0.03 0.02 0.02 0.03 -0.08 0.05 0.04 0.16 -0.06 -0.02 0.04 0.04 0.05 0.03 0.01 -0.01 -0.00 -0.03 0.11 -0.07 -0.05 -0.04 -0.01 0.02 0.04 0.01 0.05 0.03 0.03 -0.02 0.08 -0.13 0.09 0.01 -0.11 0.05 0.05 -0.10 0.07 0.07 0.20 -0.03 -0.01 -0.02 0.03 -0.11 0.04 -0.09 -0.01 -0.06 0.06 0.05 -0.11 0.08 -0.08 0.00 -0.05 -0.01 -0.02 0.05 0.05 0.04 0.02 -0.02 0.01 -0.02 -0.06 0.05 -0.12 -0.03 -0.07 0.06 0.01 0.23 -0.11 0.17 0.28 0.16 -0.01 0.32 -0.11 0.04 -0.03 0.00 -0.20 0.16 -0.22 0.06 -0.11 0.10 -0.16 0.10 -0.13 -0.06 0.10 -0.17 -0.15 -0.05 -0.11 -0.05 0.10 -0.17 -0.08 -0.12 0.05 -0.06 -0.10 0.06 0.02 -0.06 0.12 0.04 -0.02 -0.03 -0.03 -0.01 -0.02 -0.12 0.01 0.03 -0.10 0.03 0.07 0.10 -0.08 -0.04 0.11 0.03 -0.05 -0.14 -0.09 -0.06 -0.08 -0.04 -0.01 0.07 0.01 0.08 0.05 -0.03 -0.02 0.04 0.07 0.01 -0.10 0.05 -0.05 -0.00 -0.08 0.02 0.03 -0.03 0.03 0.00 -0.02 0.01 0.01 -0.02 0.01 0.02 0.11 -0.01 -0.06 -0.01 0.04 -0.01 -0.02 0.00 -0.04 0.02 -0.07 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 -0.02 0.08 -0.07 -0.10 -0.04 -0.01 0.06 0.01 0.06 0.12 -0.10 0.17 0.12 0.17 -0.07 -0.00 0.15 -0.06 0.05 0.14 0.10 -0.00 0.15 -0.05 -0.02 -0.02 0.02 -0.01 -0.00 -0.01 -0.02 0.03 -0.03 -0.03 0.01 -0.02 0.12 -0.16 0.23 0.29 0.04 0.13 0.11 -0.20 0.29 0.19 0.25 -0.07 0.19 0.24 -0.06 -0.01 0.14 -0.21 -0.11 0.01 0.05 0.04 0.05 -0.09 0.27 -0.02 -0.08 0.21 -0.07 -0.18 -0.20 0.02 0.22 -0.29 0.14 0.04 -0.13 -0.06 -0.04 -0.04 -0.03 -0.01 0.05 -0.00 0.05 -0.06 0.01 0.03 0.02 0.05 0.01 -0.07 0.04 -0.02 -0.00 -0.05 0.02 0.07 -0.11 0.07 0.05 -0.09 0.05 0.06 -0.10 0.04 0.01 0.13 0.03 0.14 -0.01 -0.08 -0.03 -0.00 -0.03 -0.02 -0.03 -0.04 0.02 -0.06 0.02 -0.05 0.02 -0.06 -0.01 0.05 -0.05 -0.06 -0.02 -0.00 0.03 0.01 0.04 0.08 -0.07 0.11 0.08 0.11 -0.04 0.03 0.15 0.03 0.06 0.15 0.10 -0.01 0.16 -0.06 0.10 -0.00 -0.07 -0.09 0.07 -0.10 -0.01 -0.01 -0.01 -0.12 0.11 -0.15 0.08 -0.11 0.15 0.18 0.02 0.09 0.07 -0.13 0.17 0.11 0.15 -0.04 0.13 0.16 -0.04 -0.01 0.10 -0.12 0.05 0.05 0.01 -0.07 -0.06 -0.05 -0.06 0.07 0.08 0.14 0.01 -0.03 -0.12 0.40 -0.17 0.05 -0.12 0.05 -0.12 -0.01 -0.02 0.03 -0.01 0.00 0.05 0.02 0.04 0.18 -0.09 -0.08 0.03 0.01 0.03 -0.00 0.06 0.04 0.05 0.01 0.02 0.02 -0.06 -0.04 -0.06 -0.13 -0.02 0.01 -0.06 -0.01 -0.07 -0.15 -0.01 0.08 0.03 0.08 -0.16 -0.07 -0.05 -0.06 -0.06 -0.00 -0.01 -0.08 0.06 -0.14 -0.06 -0.01 -0.01 0.02 0.01 0.02 0.03 0.02 0.04 0.01 0.03 -0.01 0.02 -0.02 0.07 0.06 0.01 -0.11 -0.00 -0.14 -0.31 -0.21 0.04 0.04 -0.32 0.13 0.13 0.03 0.08 -0.23 -0.03 -0.10 0.03 -0.05 0.14 -0.21 -0.01 -0.00 0.02 0.00 -0.01 -0.07 0.02 0.01 -0.02 0.03 -0.08 0.09 0.09 0.01 0.09 0.08 0.01 0.04 0.06 -0.03 0.02 -0.01 -0.01 -0.15 -0.03 0.06 0.07 -0.03 -0.10 -0.12 0.02 -0.02 0.02 0.01 -0.03 -0.12 0.18 -0.04 -0.06 -0.03 0.06 -0.02 -0.02 -0.02 -0.02 -0.00 -0.02 0.26 -0.09 -0.05 -0.01 0.01 -0.02 -0.04 0.03 0.01 -0.02 -0.01 -0.02 0.07 0.02 0.08 0.05 0.04 0.08 0.05 0.05 0.08 -0.08 -0.23 0.07 -0.02 -0.08 -0.08 0.09 0.07 0.01 0.00 0.03 0.05 0.10 0.06 -0.01 0.10 0.08 -0.02 -0.01 0.03 0.00 -0.03 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.02 0.03 -0.03 -0.02 -0.01 -0.21 -0.17 -0.11 -0.32 -0.31 0.03 -0.01 -0.38 0.35 0.03 -0.10 -0.13 0.11 0.11 -0.01 0.07 0.06 -0.05 0.08 0.10 -0.04 0.02 -0.05 0.06 0.01 0.03 0.04 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.03 -0.03 -0.00 -0.01 -0.02 0.01 0.01 -0.07 0.02 -0.20 -0.10 0.10 0.01 0.03 0.01 0.03 0.01 -0.03 -0.08 0.02 0.08 -0.07 -0.00 0.02 0.37 0.10 -0.05 -0.06 0.01 -0.02 -0.00 0.03 0.02 0.20 -0.11 -0.07 0.05 -0.02 -0.06 -0.01 -0.03 -0.07 -0.04 -0.01 -0.02 -0.02 -0.00 -0.02 -0.07 0.02 -0.11 -0.08 0.08 0.01 0.04 0.16 -0.02 0.06 -0.05 0.02 -0.08 -0.06 0.06 0.05 0.04 -0.08 -0.11 0.10 0.03 -0.06 -0.04 0.16 0.00 0.02 -0.04 -0.04 -0.03 -0.05 0.02 -0.01 -0.03 0.04 -0.02 0.04 0.02 0.02 -0.01 -0.05 0.26 -0.17 0.06 0.23 0.22 -0.01 0.23 -0.06 0.15 -0.07 -0.02 -0.11 -0.17 0.12 -0.12 0.16 0.04 -0.02 -0.13 0.28 0.02 -0.04 0.05 0.13 0.01 0.01 0.04 -0.07 0.11 0.05 0.04 -0.01 0.01 0.02 -0.02 0.02 0.01 -0.03 -0.02 0.06 -0.03 -0.05 0.05 -0.03 -0.01 -0.01 0.01 0.02 -0.01 0.01 0.03 0.04 -0.11 0.09 0.07 -0.05 0.26 0.09 0.03 -0.09 -0.02 -0.04 -0.01 0.02 -0.02 -0.19 0.07 0.08 0.02 0.02 -0.08 -0.03 -0.02 -0.09 -0.08 -0.01 -0.04 0.06 -0.12 0.11 0.12 -0.15 0.12 0.07 -0.14 0.14 -0.03 -0.14 0.04 -0.04 0.06 0.01 -0.02 -0.03 0.06 0.10 -0.02 0.03 -0.02 -0.05 0.10 -0.12 0.11 -0.04 0.02 0.04 -0.04 -0.06 -0.04 -0.06 -0.01 0.01 -0.05 0.02 -0.06 0.08 -0.01 0.00 -0.01 0.07 -0.14 0.16 -0.13 -0.21 -0.13 0.06 -0.26 0.05 -0.11 0.08 0.05 -0.11 0.03 -0.01 -0.08 0.03 0.04 -0.27 0.31 -0.24 0.01 -0.11 0.13 0.13 0.04 0.06 0.01 -0.12 0.16 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 0.01 0.00 -0.00 -0.08 -0.08 -0.13 -0.04 0.08 0.09 -0.13 0.10 0.17 0.23 -0.00 0.00 -0.21 -0.09 0.15 0.08 -0.16 -0.14 -0.05 -0.02 0.13 -0.05 -0.02 -0.00 -0.03 0.01 -0.03 0.04 -0.05 -0.19 0.02 0.01 -0.05 0.00 -0.01 -0.04 -0.04 0.00 -0.02 -0.03 0.00 0.03 0.06 0.04 0.09 0.01 0.04 0.11 -0.09 -0.03 -0.21 0.09 0.08 0.15 0.15 0.07 -0.03 0.01 0.08 0.12 0.10 0.02 0.00 0.14 0.12 -0.07 0.01 0.05 -0.00 -0.02 -0.02 -0.02 -0.01 -0.00 -0.03 0.00 -0.05 0.05 -0.04 -0.03 -0.01 -0.15 -0.06 -0.27 -0.09 -0.03 -0.19 -0.11 -0.02 -0.11 0.14 0.11 0.21 0.18 0.12 -0.04 0.08 -0.08 -0.08 0.11 0.17 -0.13 0.00 -0.07 0.06 0.06 -0.01 0.03 0.00 -0.08 0.09 -0.05 -0.05 -0.01 -0.06 -0.05 -0.02 -0.01 -0.03 0.02 0.02 -0.08 0.04 0.23 0.09 -0.03 0.00 0.03 -0.00 -0.01 0.02 -0.02 -0.05 0.11 -0.15 0.04 0.19 -0.02 0.03 0.01 0.28 -0.10 -0.00 -0.01 -0.02 0.07 -0.00 0.03 -0.13 0.06 0.08 -0.05 -0.13 0.06 -0.08 -0.11 -0.08 0.04 -0.02 -0.12 -0.04 0.03 -0.12 0.07 0.03 -0.15 -0.04 -0.07 0.02 0.04 0.09 0.07 -0.10 0.01 -0.01 0.02 -0.07 -0.10 0.16 0.23 -0.11 -0.11 -0.10 0.05 -0.15 -0.05 -0.02 0.09 0.03 0.01 -0.06 -0.07 0.04 -0.02 -0.09 -0.00 -0.06 0.06 0.01 0.01 0.00 0.01 0.09 0.05 0.08 0.08 0.21 -0.01 0.10 -0.01 0.20 -0.13 -0.06 0.10 0.08 -0.06 -0.10 -0.22 -0.13 0.19 -0.28 0.01 -0.01 -0.07 0.07 0.11 -0.01 0.02 -0.00 -0.11 0.14 0.04 0.01 0.01 -0.02 -0.03 -0.02 0.05 0.00 0.02 -0.08 -0.16 -0.04 -0.03 0.04 0.05 -0.05 0.07 0.08 0.10 0.01 -0.02 -0.17 0.02 -0.19 0.15 0.27 -0.16 -0.01 -0.05 -0.21 0.09 0.02 0.01 -0.01 -0.07 0.01 -0.13 -0.06 0.16 -0.05 0.01 0.10 -0.04 0.04 0.07 0.06 -0.03 0.03 0.02 -0.09 0.09 0.02 0.11 -0.08 -0.04 -0.01 0.06 0.04 -0.07 0.17 0.12 -0.07 0.07 0.05 0.06 0.01 0.04 -0.02 -0.20 -0.08 0.08 -0.04 0.11 -0.00 0.09 0.01 -0.07 -0.03 -0.00 0.04 0.05 -0.02 -0.01 0.08 0.01 0.08 -0.07 -0.02 -0.02 -0.01 0.10 -0.08 0.25 0.06 -0.08 0.10 0.05 -0.06 0.07 0.27 -0.09 0.04 0.02 0.04 0.02 -0.17 0.11 -0.18 0.20 -0.09 0.13 0.01 0.10 -0.09 -0.10 0.02 -0.04 0.01 0.12 -0.14 -0.03 -0.00 -0.01 0.01 0.01 0.00 -0.06 -0.01 -0.03 -0.00 0.02 -0.01 0.01 0.03 0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 0.02 -0.00 -0.02 -0.01 0.05 0.02 0.07 0.06 0.15 -0.11 0.07 -0.06 0.18 0.01 0.01 -0.01 -0.04 -0.12 0.04 -0.15 -0.17 0.01 -0.13 -0.09 -0.03 0.01 -0.01 0.04 -0.02 0.00 0.02 0.03 -0.02 0.04 -0.00 -0.02 -0.01 -0.01 0.02 0.00 0.04 -0.02 -0.01 -0.05 0.01 0.05 0.03 0.00 -0.03 0.03 0.00 -0.04 -0.10 -0.08 0.05 -0.12 -0.05 -0.10 -0.02 -0.07 0.03 0.07 0.24 -0.18 0.16 0.14 0.02 -0.01 -0.04 -0.01 -0.02 -0.03 -0.03 -0.00 -0.03 0.03 -0.04 0.03 0.01 0.08 0.00 -0.00 -0.00 0.02 -0.09 0.00 0.03 -0.06 0.06 0.26 -0.20 -0.01 0.17 -0.17 0.06 0.24 -0.21 0.26 0.25 0.02 0.26 0.23 0.01 -0.03 0.10 -0.18 0.11 -0.10 0.06 -0.02 0.07 0.11 -0.07 -0.02 -0.05 -0.05 0.05 0.07 -0.02 0.13 -0.01 -0.08 0.05 0.06 -0.01 0.04 -0.04 -0.00 -0.01 -0.03 0.04 0.01 -0.01 -0.14 0.01 -0.03 -0.06 0.03 0.01 -0.06 0.00 0.04 -0.03 -0.02 -0.06 -0.15 0.07 -0.12 0.11 -0.11 0.07 -0.13 0.11 -0.02 -0.03 0.06 -0.10 0.15 -0.17 -0.04 0.09 -0.02 -0.03 0.12 -0.14 0.01 0.08 -0.10 0.09 0.02 0.13 -0.11 0.05 -0.08 -0.02 -0.05 0.01 0.01 -0.04 0.05 -0.01 -0.00 -0.01 -0.00 0.05 0.03 0.02 0.01 0.06 -0.05 0.06 0.09 -0.06 -0.06 0.12 -0.21 0.32 -0.22 -0.14 0.09 -0.04 -0.02 0.20 -0.40 0.20 -0.04 0.20 -0.18 -0.00 -0.02 0.01 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.03 0.03 0.01 0.06 0.04 0.02 0.03 0.03 0.01 0.03 0.03 0.09 -0.02 0.16 0.08 0.05 -0.01 -0.02 -0.05 -0.01 -0.03 0.07 0.07 -0.05 0.01 -0.02 0.12 0.02 -0.06 -0.07 0.03 0.04 0.01 -0.09 -0.09 0.03 -0.01 -0.08 -0.11 0.08 0.01 0.04 0.04 0.04 -0.07 0.07 -0.01 0.12 -0.09 -0.11 0.04 -0.05 0.05 -0.07 -0.01 -0.17 0.25 -0.06 0.04 -0.18 -0.03 -0.02 -0.01 0.13 -0.10 0.01 -0.05 0.16 -0.11 -0.06 -0.06 -0.02 0.04 0.04 -0.10 -0.02 0.10 -0.04 0.03 -0.00 -0.00 0.04 -0.09 0.10 0.04 0.07 -0.04 -0.13 -0.08 -0.05 -0.06 0.09 -0.20 -0.01 0.08 -0.04 -0.07 0.07 -0.22 -0.04 -0.04 -0.04 0.18 -0.14 0.05 -0.24 -0.03 -0.33 -0.05 0.17 -0.26 0.03 0.08 -0.06 0.01 0.02 -0.04 0.04 0.07 -0.05 -0.09 -0.06 -0.05 -0.11 -0.06 -0.05 -0.14 -0.09 -0.08 0.20 -0.02 -0.16 0.04 -0.04 -0.13 -0.23 -0.10 -0.13 0.05 0.10 0.26 -0.05 0.12 0.23 -0.24 -0.03 -0.14 0.02 -0.03 0.01 0.01 0.03 -0.00 -0.06 -0.05 0.03 -0.08 0.09 0.07 0.06 -0.01 0.01 0.03 0.01 -0.05 0.03 0.00 0.08 0.06 -0.01 0.07 -0.04 0.12 -0.02 0.10 -0.16 0.04 -0.00 -0.05 0.07 0.22 -0.05 -0.10 -0.02 0.02 0.13 -0.07 0.13 -0.03 -0.09 0.00 -0.01 -0.07 -0.03 0.04 -0.02 0.07 -0.01 0.02 -0.01 -0.01 0.04 -0.06 0.05 0.02 0.04 -0.02 -0.07 -0.05 -0.03 0.02 -0.09 0.12 -0.03 -0.09 -0.07 0.02 -0.09 0.13 0.33 -0.07 -0.15 0.01 0.01 0.15 -0.19 0.23 -0.11 -0.06 0.01 -0.06 0.02 0.05 -0.03 0.01 0.03 -0.02 0.02 0.04 -0.02 -0.05 -0.03 -0.03 -0.07 -0.04 -0.03 -0.08 -0.05 -0.05 0.04 0.07 -0.04 -0.01 0.14 0.12 -0.03 -0.05 -0.05 0.02 0.01 0.06 0.04 0.05 0.06 -0.05 -0.05 -0.01 0.01 0.01 -0.07 0.01 -0.06 0.06 0.10 0.13 -0.08 -0.01 -0.04 0.00 -0.10 -0.03 -0.02 -0.01 -0.04 0.11 -0.04 0.04 -0.12 0.00 -0.14 0.13 -0.08 0.02 -0.07 -0.04 -0.08 0.18 -0.01 -0.02 -0.01 -0.02 0.08 -0.04 0.01 -0.01 -0.15 -0.01 -0.08 -0.05 -0.08 0.04 -0.13 0.13 -0.13 0.01 -0.00 -0.14 0.04 0.02 0.02 0.05 -0.04 0.11 -0.12 -0.06 -0.11 0.06 0.14 0.08 0.07 -0.00 -0.02 0.00 -0.00 -0.01 0.01 -0.01 -0.02 -0.00 -0.09 0.10 -0.01 0.00 0.06 -0.20 -0.26 0.09 -0.44 0.18 -0.20 0.09 -0.05 -0.10 0.04 -0.07 -0.12 0.06 -0.06 -0.09 0.04 0.07 0.03 0.06 0.09 0.03 0.07 0.20 0.09 0.14 -0.01 -0.07 0.05 -0.02 -0.06 -0.14 0.02 0.04 0.03 -0.04 -0.00 -0.04 -0.02 -0.01 -0.05 0.03 0.03 0.04 -0.02 -0.02 0.02 0.02 -0.03 0.07 0.06 0.11 -0.06 -0.04 0.04 -0.03 -0.05 -0.05 -0.02 -0.00 -0.08 0.07 -0.05 0.03 -0.09 0.01 0.09 -0.07 -0.09 0.19 -0.12 0.20 -0.15 0.10 -0.02 0.02 -0.08 0.04 -0.11 0.03 0.07 -0.06 0.18 -0.07 0.08 -0.01 0.05 0.03 0.05 -0.08 0.12 -0.02 -0.03 -0.06 0.08 0.03 -0.02 0.03 -0.01 0.06 -0.11 -0.04 -0.07 0.03 0.10 0.06 0.05 -0.01 0.01 -0.07 -0.02 0.02 -0.09 -0.02 0.02 -0.09 0.14 -0.14 -0.02 0.21 -0.26 0.37 -0.04 0.27 -0.02 -0.19 0.27 -0.17 -0.04 -0.03 -0.00 -0.08 -0.11 0.03 -0.04 -0.04 0.00 0.05 0.02 0.05 0.05 0.01 0.04 0.15 0.06 0.10 -0.05 -0.03 0.03 -0.11 0.04 0.10 -0.05 -0.05 -0.07 0.05 0.03 0.08 -0.03 -0.03 -0.05 0.04 0.05 0.01 -0.01 -0.00 0.06 -0.02 0.01 0.02 -0.02 0.00 0.02 -0.12 0.08 0.07 0.04 -0.04 -0.04 0.08 0.00 -0.06 0.02 0.05 0.05 0.05 0.02 -0.08 -0.13 -0.16 -0.13 0.16 0.16 0.07 0.02 0.02 0.09 0.07 0.01 -0.05 -0.03 -0.27 -0.22 -0.15 0.02 0.03 0.30 0.16 -0.06 0.00 -0.03 -0.07 -0.11 0.10 0.04 0.07 -0.02 -0.03 0.04 -0.05 -0.02 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.08 0.01 0.16 0.02 -0.00 0.01 0.04 0.00 0.01 0.12 0.00 -0.07 -0.02 -0.31 -0.20 0.30 0.23 -0.03 -0.27 0.06 0.18 -0.00 -0.01 0.01 0.01 -0.02 0.00 -0.00 -0.02 0.03 0.02 0.01 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.03 0.02 -0.10 0.01 0.10 0.06 0.03 0.05 0.08 -0.02 -0.03 -0.07 -0.01 -0.02 0.08 -0.05 -0.02 -0.11 0.04 0.00 -0.06 0.00 -0.01 0.01 0.01 0.01 -0.01 0.12 -0.01 0.09 -0.00 -0.01 0.01 0.01 0.01 0.01 0.03 0.02 0.01 -0.10 0.12 -0.03 -0.09 0.03 -0.03 -0.08 0.01 0.02 0.09 -0.01 0.23 -0.07 0.02 0.05 0.07 -0.16 0.06 -0.04 -0.01 -0.06 0.05 -0.16 0.03 -0.12 0.02 -0.20 -0.02 -0.01 -0.01 0.02 0.01 0.01 0.00 0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.01 0.05 -0.02 0.19 0.07 -0.03 0.21 0.08 -0.01 0.25 -0.15 0.05 0.11 0.26 -0.28 0.21 0.13 -0.36 0.11 -0.19 0.12 -0.30 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.02 0.00 0.02 -0.19 0.03 0.09 0.03 0.01 -0.02 -0.11 -0.20 -0.24 0.22 0.06 0.25 -0.04 -0.10 -0.11 0.12 0.03 0.07 0.01 -0.01 -0.04 0.02 -0.01 0.02 0.01 0.01 -0.02 0.21 -0.10 -0.04 -0.02 0.01 0.01 -0.02 -0.01 0.03 -0.01 -0.01 -0.03 -0.07 0.06 -0.03 -0.01 0.08 -0.00 -0.08 -0.02 -0.03 0.04 0.01 0.05 0.06 0.25 -0.17 0.07 -0.01 0.13 0.03 0.02 -0.03 -0.05 -0.13 0.07 -0.07 0.08 -0.08 0.02 -0.03 -0.00 -0.01 -0.00 0.02 -0.02 0.02 -0.00 -0.01 -0.00 -0.00 0.01 0.01 0.00 -0.04 0.05 -0.08 0.01 0.03 0.17 0.02 0.04 0.08 0.05 0.27 -0.16 0.18 -0.12 0.24 0.04 -0.28 0.16 -0.03 0.11 -0.22 -0.01 0.01 -0.01 -0.03 -0.03 0.00 -0.00 0.01 -0.02 -0.00 -0.00 0.00 0.01 0.00 0.01 0.02 0.01 0.02 -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 -0.01 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.21 0.02 -0.27 0.01 0.16 -0.20 -0.00 0.00 -0.00 0.12 -0.13 0.32 -0.10 -0.12 0.04 0.17 0.07 0.08 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.02 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.12 0.09 -0.07 0.07 -0.14 0.16 0.09 0.09 0.03 0.03 -0.01 -0.04 -0.05 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.01 -0.03 0.00 -0.00 0.03 -0.02 -0.01 0.00 0.01 0.02 -0.13 0.16 0.29 0.31 -0.04 0.02 -0.12 0.16 -0.18 -0.19 0.01 -0.19 -0.18 0.02 0.21 -0.01 0.26 0.02 0.01 -0.01 -0.00 -0.03 0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.03 0.02 -0.02 -0.00 -0.02 -0.03 -0.09 -0.07 0.15 0.02 0.19 0.00 0.17 -0.16 -0.04 -0.06 0.02 0.13 -0.01 0.07 -0.11 -0.19 0.01 -0.15 -0.06 -0.00 0.04 -0.11 0.00 0.12 -0.12 0.03 -0.10 0.10 -0.11 0.00 -0.00 0.02 -0.03 0.03 0.00 0.03 -0.02 -0.02 -0.03 0.23 -0.11 -0.01 -0.01 0.07 0.01 0.08 0.03 -0.08 0.18 0.12 -0.05 -0.18 0.02 0.14 0.01 -0.04 -0.00 0.03 -0.03 -0.02 -0.01 -0.01 0.03 0.02 0.03 0.04 0.02 0.06 -0.00 0.02 -0.05 -0.07 0.04 0.02 -0.15 0.04 -0.13 0.09 -0.16 0.19 -0.01 0.11 0.02 0.00 0.17 -0.17 -0.23 -0.23 -0.01 0.00 0.13 -0.16 -0.12 -0.13 -0.01 -0.16 -0.13 -0.02 0.20 0.02 0.20 0.06 -0.01 -0.02 -0.02 -0.07 -0.06 0.02 -0.02 -0.00 0.01 -0.02 -0.00 0.02 0.08 0.03 -0.04 0.01 -0.04 -0.06 -0.00 0.06 -0.06 0.00 -0.06 -0.01 -0.05 0.06 -0.08 -0.20 0.05 -0.04 -0.02 -0.03 0.05 0.02 0.02 0.02 0.04 -0.01 -0.03 -0.16 -0.09 0.03 0.02 -0.18 -0.03 -0.01 -0.01 0.02 -0.00 0.07 -0.12 0.17 -0.02 0.10 -0.03 -0.07 0.03 0.01 0.06 -0.04 0.07 0.13 0.11 0.26 0.09 -0.01 -0.01 0.04 0.04 0.04 -0.02 -0.03 -0.02 -0.02 -0.01 -0.01 0.01 0.01 0.01 0.01 0.08 0.11 0.09 0.15 0.08 0.27 -0.02 0.10 -0.18 -0.29 0.22 0.06 0.04 -0.36 0.13 0.01 -0.09 0.15 0.16 0.18 0.21 -0.00 -0.06 0.05 0.08 0.08 -0.00 -0.01 -0.05 0.06 0.06 0.05 0.01 0.06 0.05 0.01 -0.06 -0.01 -0.07 0.01 -0.01 -0.01 -0.03 0.02 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.02 -0.08 0.03 0.14 0.09 -0.01 0.04 0.02 0.03 -0.08 0.00 -0.02 0.02 0.13 0.19 0.00 -0.13 -0.02 -0.01 -0.11 -0.19 -0.04 -0.08 0.06 -0.14 -0.06 0.04 -0.14 0.11 -0.11 0.13 0.04 0.00 0.09 -0.03 0.04 -0.01 -0.06 -0.07 -0.11 0.19 -0.04 0.16 -0.00 0.05 -0.02 -0.03 -0.06 0.02 0.32 -0.04 -0.14 -0.20 -0.06 0.09 0.01 0.12 0.11 0.04 0.07 -0.04 -0.10 -0.05 -0.07 0.04 0.02 0.08 0.06 0.02 0.11 0.02 0.04 0.03 -0.07 0.06 0.02 0.02 -0.30 0.07 -0.10 0.22 -0.13 -0.07 -0.09 0.16 0.03 0.12 -0.10 -0.11 -0.05 -0.02 0.04 0.14 -0.12 -0.16 -0.11 -0.07 -0.15 -0.09 -0.04 0.02 -0.02 0.07 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.01 0.02 -0.00 0.03 0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.04 0.01 0.01 -0.00 0.02 0.00 -0.00 -0.00 -0.01 0.02 -0.03 -0.02 0.15 -0.15 0.18 -0.07 0.08 -0.04 -0.04 0.10 -0.08 -0.04 -0.01 -0.09 0.00 -0.00 0.00 -0.01 -0.03 0.02 -0.03 0.06 0.01 0.05 0.01 -0.02 -0.10 0.03 -0.10 0.07 -0.07 -0.07 -0.07 0.06 0.06 -0.01 0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.05 -0.04 -0.01 -0.11 -0.02 -0.04 -0.05 0.00 -0.01 -0.00 0.26 -0.31 0.32 0.35 -0.32 0.38 0.13 -0.30 0.25 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 0.08 0.07 0.09 -0.09 -0.07 -0.01 0.01 0.00 0.12 -0.12 -0.08 -0.11 0.13 0.10 -0.00 -0.01 -0.00 0.04 -0.04 0.04 -0.02 0.02 -0.02 -0.01 0.02 -0.02 -0.01 0.00 -0.02 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.02 0.00 0.01 0.00 -0.00 -0.03 0.01 -0.02 0.00 -0.00 -0.00 0.36 -0.39 -0.32 -0.37 0.40 0.32 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.02 -0.02 -0.00 -0.03 0.00 -0.02 -0.00 0.01 -0.01 -0.00 0.07 -0.09 0.08 0.09 -0.09 0.10 0.04 -0.08 0.07 0.03 0.06 -0.04 0.02 -0.03 -0.02 -0.02 -0.05 0.02 -0.07 -0.04 -0.03 0.05 0.04 0.03 -0.04 0.04 0.03 0.07 -0.13 0.03 0.01 -0.01 -0.01 0.02 -0.03 0.00 0.02 -0.03 -0.00 -0.03 0.05 -0.01 -0.03 0.05 -0.02 0.05 -0.01 0.00 0.02 -0.01 0.01 0.01 -0.00 -0.01 -0.03 -0.04 0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.04 -0.02 -0.01 -0.02 0.05 0.02 -0.03 0.00 0.10 0.01 0.07 -0.03 -0.02 -0.00 -0.06 -0.14 0.23 -0.03 -0.01 -0.01 0.08 -0.07 0.09 -0.03 0.12 -0.00 -0.02 -0.02 -0.10 0.00 0.03 -0.08 -0.07 -0.03 0.04 0.03 -0.04 0.05 0.04 -0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.03 -0.07 0.01 0.02 -0.01 -0.04 0.02 -0.12 -0.35 0.29 0.07 -0.15 0.39 -0.24 -0.03 0.29 -0.17 -0.29 0.22 -0.27 -0.01 -0.00 -0.00 -0.02 -0.02 0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.00 0.01 0.01 0.01 0.01 -0.04 0.09 -0.02 0.01 -0.03 -0.01 -0.01 0.02 -0.00 -0.01 0.02 -0.00 0.02 -0.03 0.01 0.02 -0.03 0.00 0.01 -0.04 0.05 0.01 -0.01 -0.02 0.01 -0.03 0.01 0.01 -0.01 -0.01 -0.01 -0.03 -0.01 0.02 -0.02 0.01 0.06 -0.03 -0.06 -0.00 -0.05 -0.01 -0.00 -0.03 -0.03 -0.07 0.05 -0.06 0.02 -0.00 0.05 0.08 -0.13 0.02 0.05 -0.11 -0.02 -0.05 0.21 -0.01 0.00 -0.02 0.08 0.05 0.02 0.06 0.08 -0.11 -0.06 -0.06 0.11 0.07 -0.11 0.09 0.05 -0.01 -0.01 0.00 0.01 0.00 0.01 0.02 -0.00 0.06 0.02 0.00 0.06 0.01 0.00 0.04 0.20 -0.16 -0.04 -0.30 0.22 -0.38 -0.19 0.19 -0.18 -0.29 0.41 -0.26 -0.02 -0.03 0.02 0.01 0.02 0.01 -0.00 -0.01 0.01 0.01 0.02 0.00 0.04 0.03 0.01 -0.03 0.00 -0.02 0.01 -0.02 0.01 -0.03 0.05 0.10 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.09 -0.04 0.01 -0.09 0.03 -0.07 -0.02 -0.04 0.10 -0.00 0.06 0.00 -0.05 0.11 0.04 -0.02 0.03 0.17 -0.15 0.10 -0.02 0.13 -0.07 0.00 0.06 0.10 -0.16 -0.03 0.06 -0.10 -0.00 0.01 -0.02 -0.01 0.02 -0.01 -0.01 -0.07 0.05 0.19 0.13 0.01 0.00 -0.09 0.04 -0.09 -0.14 -0.02 0.18 -0.03 0.11 0.15 -0.11 -0.11 0.11 -0.12 -0.16 -0.01 0.00 -0.01 -0.05 -0.02 -0.02 -0.02 -0.04 -0.01 -0.04 -0.02 -0.09 0.01 -0.03 0.06 -0.04 0.03 0.01 -0.20 0.12 -0.16 -0.17 0.24 -0.13 -0.32 0.16 -0.35 0.01 -0.05 0.05 0.12 0.12 -0.03 -0.02 -0.08 0.07 0.04 0.05 -0.01 0.01 0.03 -0.04 -0.14 -0.05 -0.13 0.01 -0.04 0.01 -0.03 0.04 0.03 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.06 -0.01 -0.02 0.00 -0.05 0.00 -0.06 0.05 0.02 0.07 -0.03 -0.00 -0.06 -0.01 0.05 -0.08 0.05 0.03 0.01 -0.10 -0.02 0.07 -0.12 0.17 -0.12 0.06 0.08 -0.09 0.07 0.02 0.01 0.04 -0.02 0.04 -0.01 -0.06 0.03 -0.06 0.05 0.28 -0.06 -0.10 0.04 -0.06 -0.08 -0.04 -0.04 0.03 -0.00 0.09 -0.01 0.10 0.04 -0.09 0.06 -0.00 -0.02 -0.03 0.01 -0.00 -0.01 0.01 -0.02 -0.02 0.00 -0.03 -0.02 -0.05 0.03 -0.01 0.11 -0.07 0.06 0.01 0.05 -0.20 0.14 0.18 -0.27 0.32 0.24 -0.44 0.33 -0.02 -0.07 0.05 0.05 0.06 0.00 -0.02 -0.05 0.05 0.04 0.05 0.00 0.06 0.05 0.00 -0.10 -0.02 -0.09 0.01 -0.03 0.01 -0.03 0.04 0.08 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.01 0.01 -0.08 0.02 -0.03 -0.02 -0.02 -0.05 0.03 -0.03 0.02 -0.01 0.05 0.01 0.15 -0.10 -0.12 0.14 -0.17 -0.07 0.05 -0.11 -0.12 0.12 -0.06 0.01 0.02 0.13 -0.17 -0.02 0.05 -0.08 -0.01 0.01 -0.03 -0.02 0.03 -0.01 0.01 0.02 0.08 0.15 -0.20 0.03 0.00 -0.10 0.04 -0.03 -0.08 -0.01 -0.15 0.30 0.27 -0.14 0.15 0.14 -0.14 0.17 0.11 0.01 0.01 -0.01 -0.03 -0.02 -0.02 -0.01 -0.03 -0.02 -0.05 -0.02 -0.09 0.01 -0.02 0.03 -0.05 0.04 0.01 -0.04 0.06 0.04 -0.22 0.22 -0.23 -0.15 0.16 -0.36 -0.01 -0.04 0.03 0.05 0.07 -0.02 0.01 0.01 0.02 -0.03 -0.00 -0.03 0.00 0.02 -0.00 -0.06 -0.01 -0.04 0.03 -0.09 0.03 0.01 -0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.00 -0.04 -0.02 -0.02 -0.00 0.02 0.02 0.00 0.01 0.04 0.01 -0.00 0.02 -0.01 0.02 -0.03 0.09 0.29 -0.06 -0.02 -0.01 0.00 -0.02 0.03 -0.04 0.02 -0.01 0.04 0.07 -0.03 0.03 -0.02 -0.03 -0.07 -0.07 -0.02 -0.01 0.04 0.06 0.02 -0.02 0.08 -0.03 0.05 -0.09 -0.12 -0.05 -0.02 0.03 -0.16 -0.06 0.09 0.07 0.10 0.04 -0.02 -0.03 -0.06 -0.01 -0.01 -0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.02 0.01 0.01 -0.13 -0.18 -0.08 -0.24 -0.12 -0.41 0.10 -0.12 0.50 -0.13 0.11 0.02 -0.06 -0.16 -0.12 -0.23 -0.17 -0.07 0.07 0.12 -0.01 0.01 0.02 -0.02 -0.03 -0.03 0.01 0.01 0.03 -0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.05 0.02 0.04 0.00 -0.01 0.00 0.06 -0.06 -0.11 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.02 0.00 -0.08 0.02 0.06 -0.04 0.11 -0.02 0.17 0.03 0.04 -0.00 0.13 0.06 0.05 0.00 -0.08 0.08 -0.09 0.04 -0.15 -0.12 0.03 0.15 -0.17 -0.00 0.08 -0.05 0.01 0.09 0.00 0.01 -0.02 0.01 0.01 -0.01 0.05 -0.11 -0.03 -0.03 -0.08 -0.05 0.01 0.09 -0.04 0.06 0.08 0.03 0.08 0.04 0.10 0.02 0.05 -0.03 0.06 0.09 -0.04 -0.06 -0.09 0.03 -0.19 -0.09 -0.12 -0.04 -0.04 -0.04 -0.06 -0.03 -0.10 0.02 -0.03 0.11 -0.01 0.01 0.00 -0.13 0.22 -0.33 0.23 -0.33 0.18 -0.09 0.12 0.19 -0.04 -0.09 0.04 0.02 0.00 0.02 -0.05 -0.07 0.05 -0.04 0.02 -0.09 -0.05 0.03 -0.08 -0.26 -0.10 -0.19 -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 -0.01 0.00 0.01 -0.04 -0.04 -0.00 -0.02 0.01 -0.04 -0.00 -0.00 -0.00 -0.02 0.00 -0.03 0.03 0.02 0.00 -0.00 -0.03 0.03 0.01 -0.00 -0.02 -0.01 0.03 -0.04 0.03 -0.03 0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.06 -0.07 0.08 0.01 -0.02 0.01 -0.07 0.07 -0.08 0.00 -0.01 0.01 0.00 0.01 0.01 -0.00 -0.02 0.03 -0.01 -0.02 0.01 0.03 0.05 -0.02 0.03 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.31 0.42 -0.40 0.33 -0.43 0.44 -0.03 0.05 -0.07 0.02 0.03 0.00 0.03 0.05 -0.02 0.03 0.02 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.06 0.02 0.05 0.00 -0.00 -0.00 0.05 -0.05 -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 0.01 -0.03 -0.09 -0.21 -0.18 -0.03 -0.02 0.03 -0.07 0.02 0.02 0.00 -0.02 0.05 -0.10 0.17 0.03 0.13 -0.09 -0.11 0.03 -0.10 0.03 0.11 -0.07 -0.04 0.11 -0.06 0.03 0.04 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.03 -0.01 -0.09 -0.00 0.06 -0.07 0.08 -0.01 0.04 0.01 0.05 0.01 0.09 0.03 0.12 0.03 -0.09 0.15 -0.04 -0.03 -0.00 0.15 0.25 -0.12 0.05 0.03 0.02 -0.02 -0.03 -0.02 -0.04 -0.02 -0.06 0.01 -0.02 0.06 -0.00 0.01 0.00 0.19 -0.24 0.15 -0.13 0.21 -0.27 -0.05 -0.01 0.24 0.10 0.06 0.05 0.24 0.34 -0.13 0.11 0.05 0.04 -0.02 -0.03 0.02 -0.02 -0.03 0.02 0.12 0.04 0.09 0.00 -0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 0.02 0.00 -0.06 -0.01 -0.06 -0.01 -0.00 -0.01 0.15 -0.23 0.49 0.33 0.43 -0.18 -0.43 -0.17 -0.28 0.02 -0.00 -0.02 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.03 -0.01 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.05 -0.03 -0.06 -0.06 0.00 -0.01 -0.03 0.02 0.07 0.04 0.05 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.02 0.03 0.01 -0.03 0.02 0.01 0.03 -0.07 -0.02 -0.04 0.03 -0.01 -0.02 0.02 -0.01 -0.03 0.02 0.07 0.04 0.04 0.07 0.03 0.03 0.05 0.03 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.04 0.05 -0.06 -0.00 0.01 -0.00 -0.03 0.04 -0.04 0.06 -0.08 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 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.22 -0.33 0.31 0.19 -0.25 0.23 -0.37 0.47 -0.45 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.06 -0.10 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.01 -0.05 0.10 0.15 -0.05 -0.25 -0.12 -0.16 0.04 -0.00 0.06 -0.01 -0.02 -0.00 -0.05 -0.03 -0.04 0.05 0.02 0.03 -0.14 0.04 0.16 -0.04 0.08 0.04 -0.08 0.03 0.10 -0.02 0.01 -0.07 0.01 -0.00 -0.01 0.02 -0.12 -0.11 0.31 0.04 0.01 0.06 0.06 0.01 -0.06 -0.04 0.01 0.04 0.12 0.05 -0.02 0.02 -0.06 -0.06 -0.09 0.04 -0.09 -0.14 0.06 0.24 0.09 0.18 -0.01 -0.04 -0.03 -0.05 -0.01 -0.11 0.01 -0.04 0.05 0.00 0.00 -0.00 0.03 -0.03 -0.18 0.09 0.08 0.05 -0.39 0.05 0.34 -0.05 -0.06 -0.01 -0.05 -0.09 0.05 -0.07 -0.04 0.01 0.11 0.06 0.12 0.16 0.02 0.10 0.08 0.06 0.03 -0.01 -0.01 -0.00 -0.01 0.01 0.02 0.01 0.00 -0.06 0.07 0.04 0.01 0.01 0.00 0.01 -0.01 0.01 -0.07 0.00 0.00 0.00 -0.01 -0.03 0.02 0.04 0.02 0.02 0.11 -0.05 0.34 -0.01 -0.02 0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 0.11 0.24 0.04 0.03 0.01 0.02 0.06 -0.03 -0.04 -0.14 -0.02 -0.26 -0.12 -0.07 0.08 0.10 -0.12 -0.19 -0.02 -0.00 0.01 -0.19 -0.04 0.12 -0.02 -0.02 -0.01 -0.03 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.01 -0.01 0.02 0.02 -0.01 -0.03 -0.01 -0.03 0.15 0.05 0.08 0.11 0.08 -0.14 -0.07 -0.08 -0.50 0.02 -0.10 0.02 0.14 -0.04 -0.24 -0.18 0.15 0.25 -0.01 -0.05 0.02 0.00 0.02 -0.01 -0.01 -0.01 -0.00 0.02 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.00 -0.01 -0.01 -0.01 -0.00 -0.11 -0.08 0.11 0.00 -0.00 -0.00 0.02 -0.00 -0.27 0.06 0.04 -0.01 0.24 0.18 0.10 -0.02 -0.06 -0.29 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.02 0.06 -0.07 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.06 -0.02 -0.02 -0.01 -0.01 -0.02 0.00 0.01 0.04 0.06 0.04 -0.14 -0.07 0.44 -0.04 0.03 0.06 0.00 -0.00 -0.00 0.06 -0.00 -0.05 0.02 0.02 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 0.01 0.00 0.01 -0.08 -0.15 -0.01 -0.17 -0.07 -0.27 0.09 -0.06 0.31 0.20 -0.15 0.30 -0.09 -0.01 0.07 0.03 -0.11 -0.15 0.01 0.03 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.03 0.02 -0.06 -0.00 0.00 -0.00 -0.01 -0.01 -0.19 -0.22 -0.17 -0.05 -0.09 -0.06 -0.03 0.02 0.02 0.12 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.01 -0.02 0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.03 0.01 0.01 0.01 0.01 0.01 -0.00 -0.00 -0.02 -0.02 -0.01 0.35 0.28 0.36 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.04 0.00 0.03 -0.01 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.05 0.03 0.05 0.05 0.02 0.08 -0.02 0.00 -0.12 0.29 0.35 0.49 0.08 0.02 -0.05 -0.01 0.08 0.11 -0.01 -0.02 -0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.01 0.02 0.01 -0.03 -0.03 -0.00 -0.00 0.02 -0.01 -0.01 -0.00 0.04 0.03 0.01 -0.00 -0.01 -0.03 -0.02 -0.00 0.01 -0.04 -0.11 0.09 0.09 0.04 0.06 -0.03 -0.00 -0.08 -0.05 -0.09 0.06 -0.04 0.04 -0.10 0.05 0.05 -0.00 -0.08 -0.04 0.04 0.05 0.08 0.01 -0.03 0.03 0.05 0.04 0.01 0.05 0.02 0.00 -0.03 0.09 -0.02 -0.09 0.15 0.02 0.02 -0.01 0.06 0.07 -0.09 -0.10 -0.03 -0.10 -0.02 -0.03 -0.00 0.01 -0.02 -0.01 0.03 -0.06 0.08 0.08 0.00 -0.07 -0.03 -0.04 -0.07 -0.02 -0.08 -0.06 -0.03 0.03 0.01 0.02 0.16 0.03 -0.00 -0.04 0.37 0.17 -0.12 0.08 0.45 0.42 -0.24 -0.07 0.10 0.02 0.13 -0.06 -0.13 -0.16 0.03 0.05 0.08 -0.10 0.00 0.02 -0.03 0.00 0.03 -0.02 -0.07 -0.03 -0.05 -0.00 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 0.02 0.00 -0.02 0.03 0.08 -0.06 -0.03 -0.01 -0.02 -0.05 0.00 -0.10 0.02 0.05 -0.04 0.04 -0.01 0.07 -0.04 -0.05 0.01 0.03 -0.01 -0.00 -0.04 -0.00 0.04 0.04 0.01 -0.03 0.04 -0.03 0.06 -0.03 -0.02 0.01 0.09 0.01 -0.07 -0.09 -0.03 -0.01 -0.09 0.03 0.10 -0.01 -0.06 -0.04 0.04 0.01 0.02 -0.00 -0.01 0.02 0.01 -0.02 0.05 -0.06 -0.05 -0.00 0.02 0.02 0.00 -0.06 0.07 -0.10 0.01 -0.00 0.19 -0.04 0.08 0.02 -0.02 -0.02 0.01 0.46 0.22 -0.06 0.00 0.45 0.48 0.11 -0.09 -0.20 -0.01 -0.09 0.05 0.11 0.12 -0.03 -0.04 -0.07 0.08 -0.03 -0.04 0.01 -0.04 -0.03 0.01 0.09 0.03 0.07 0.12 0.02 -0.09 0.01 -0.00 -0.01 0.02 0.01 -0.18 0.15 0.13 0.02 -0.19 -0.13 -0.07 0.01 0.05 0.25 -0.01 -0.00 -0.00 -0.02 -0.05 0.04 -0.01 -0.01 0.00 -0.05 0.03 -0.09 0.01 -0.01 0.03 -0.03 -0.00 -0.03 0.02 0.04 -0.02 -0.00 -0.00 0.03 -0.00 0.02 0.01 -0.02 -0.00 0.00 0.04 -0.03 0.06 -0.27 -0.18 0.24 -0.01 -0.01 -0.00 0.04 0.00 0.01 0.02 0.01 -0.01 -0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.02 -0.03 0.03 0.03 0.00 0.00 -0.01 0.02 -0.04 0.06 -0.08 0.02 0.01 0.25 -0.05 0.08 0.08 -0.53 -0.14 0.36 -0.03 -0.02 -0.00 0.01 -0.04 -0.04 -0.07 0.03 0.07 0.01 0.06 -0.03 -0.06 -0.08 0.01 0.02 0.02 -0.04 0.04 0.06 0.01 0.06 0.04 -0.00 -0.10 -0.03 -0.08 0.01 0.01 -0.01 0.01 -0.01 -0.02 0.00 0.00 -0.02 0.02 0.01 0.00 -0.02 -0.02 -0.01 0.00 0.01 0.03 -0.02 -0.01 0.00 0.06 0.13 -0.09 0.16 0.11 0.05 0.02 -0.00 0.02 -0.15 -0.07 -0.09 0.11 0.08 0.01 -0.03 -0.11 0.10 -0.05 -0.02 0.01 0.07 0.03 -0.02 -0.04 0.01 0.04 -0.01 0.02 -0.01 -0.03 -0.02 0.02 -0.01 -0.01 0.00 0.09 0.06 0.00 0.05 0.01 -0.03 -0.03 -0.01 0.01 -0.07 -0.04 0.01 -0.05 -0.06 0.02 0.00 -0.07 0.09 -0.07 -0.08 0.01 -0.08 0.04 -0.14 0.02 -0.06 0.06 -0.03 -0.01 -0.12 0.04 -0.05 0.07 -0.07 -0.01 0.04 -0.10 -0.06 -0.00 0.03 -0.08 -0.11 -0.20 0.03 0.19 -0.02 -0.08 0.02 0.09 0.10 -0.01 -0.04 -0.02 0.05 -0.18 -0.27 -0.07 -0.30 -0.16 0.00 0.44 0.12 0.37 0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.05 -0.03 -0.03 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.05 -0.02 -0.01 -0.01 -0.00 -0.01 0.01 0.01 -0.09 0.08 0.05 -0.01 -0.01 0.00 0.01 0.02 0.01 -0.01 -0.01 -0.00 0.01 0.02 0.01 0.00 -0.02 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.27 -0.16 0.61 0.08 -0.02 -0.56 0.17 -0.22 -0.18 -0.04 -0.01 0.01 0.08 0.06 0.01 0.04 0.15 0.12 0.07 -0.03 -0.09 -0.03 -0.02 0.01 -0.01 0.01 0.01 0.02 0.04 -0.01 0.01 0.01 0.00 0.01 0.01 -0.00 -0.02 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.04 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.08 0.09 0.07 -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 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.01 0.02 -0.00 0.58 0.05 0.32 -0.38 -0.26 -0.47 0.20 -0.20 -0.15 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.04 -0.00 0.00 -0.00 -0.00 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.02 0.02 -0.03 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.07 -0.07 -0.08 0.00 -0.00 -0.00 -0.07 -0.06 -0.10 -0.09 -0.01 -0.02 0.02 -0.00 0.17 -0.01 0.00 0.01 -0.04 -0.02 0.01 0.02 0.08 0.06 0.07 -0.02 -0.07 -0.46 -0.40 0.24 -0.16 0.23 0.15 0.27 0.54 -0.02 -0.01 0.00 -0.01 0.02 0.01 0.01 -0.02 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 -0.02 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.03 0.10 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.07 -0.04 -0.02 -0.00 -0.03 -0.02 -0.02 -0.00 0.02 0.05 0.06 -0.07 0.00 -0.01 0.00 -0.02 0.01 0.03 -0.01 0.00 -0.00 0.03 0.03 0.01 0.03 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 0.03 0.00 -0.00 0.00 -0.15 -0.16 -0.20 -0.21 -0.04 -0.13 0.07 -0.05 0.42 -0.03 0.00 0.02 -0.21 -0.11 0.04 0.09 0.34 0.27 0.34 -0.09 -0.36 0.16 0.14 -0.09 0.05 -0.09 -0.05 -0.09 -0.18 -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 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.05 0.06 0.02 0.02 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 -0.02 -0.04 -0.06 0.03 -0.01 -0.02 0.02 -0.02 -0.02 0.03 0.06 -0.04 0.00 -0.00 -0.00 0.05 0.04 0.00 -0.05 -0.02 -0.00 0.01 -0.01 -0.01 -0.05 -0.01 0.04 -0.00 -0.01 -0.01 0.02 0.00 0.01 0.00 0.00 -0.00 -0.03 0.01 -0.02 0.00 -0.01 0.02 -0.10 -0.16 -0.08 -0.17 -0.03 -0.17 0.08 -0.07 0.32 -0.02 0.00 0.01 0.43 0.30 -0.02 -0.03 -0.15 -0.14 -0.41 0.08 0.41 0.07 -0.04 0.04 0.13 0.11 -0.06 -0.04 -0.11 0.10 0.04 0.05 0.01 0.05 0.03 -0.01 -0.08 -0.03 -0.06 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.05 -0.01 0.06 0.02 0.03 -0.01 0.01 0.02 -0.01 0.02 0.00 0.02 -0.04 -0.00 -0.05 -0.00 -0.02 0.03 -0.01 0.00 0.02 0.02 0.02 -0.00 -0.02 0.01 0.02 -0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.03 0.00 0.01 0.01 0.01 0.00 0.01 -0.01 -0.01 -0.04 -0.01 -0.02 0.04 0.00 0.04 -0.03 -0.00 -0.03 -0.09 0.02 -0.10 -0.01 -0.03 0.02 0.03 0.05 0.03 0.05 0.01 0.04 -0.02 0.02 -0.09 -0.00 -0.00 0.00 -0.17 -0.11 0.00 0.02 0.05 0.04 0.08 -0.03 -0.09 0.11 -0.31 0.24 0.42 0.51 -0.18 -0.07 -0.24 0.37 0.07 0.10 0.01 0.09 0.07 -0.02 -0.12 -0.04 -0.09 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.05 -0.04 -0.09 0.07 -0.00 -0.00 0.00 0.04 0.01 0.03 -0.05 -0.03 -0.02 0.00 0.04 -0.05 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 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.04 0.05 -0.02 -0.02 -0.00 -0.02 -0.00 0.03 -0.03 0.05 0.11 -0.08 -0.01 -0.01 -0.00 -0.01 -0.00 -0.02 0.01 -0.01 0.02 -0.00 0.00 0.00 0.03 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 -0.08 0.08 0.09 0.11 -0.05 -0.01 -0.08 0.11 -0.26 -0.39 -0.03 -0.37 -0.25 0.09 0.51 0.19 0.40 0.01 0.01 0.01 0.03 -0.07 -0.09 -0.00 0.00 -0.01 0.00 0.01 -0.00 -0.02 -0.02 -0.01 -0.00 -0.00 -0.03 -0.00 0.00 0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.06 0.10 0.07 0.01 0.01 -0.00 0.01 -0.01 0.03 -0.01 0.01 -0.02 -0.02 -0.09 -0.07 0.08 -0.06 -0.12 -0.05 0.21 0.25 -0.03 -0.06 -0.04 0.01 -0.01 0.01 0.01 0.05 0.04 -0.06 -0.01 0.00 -0.02 0.05 0.06 -0.07 -0.09 -0.04 0.00 -0.00 -0.02 -0.01 0.00 -0.01 0.02 0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.08 0.18 -0.02 0.14 0.05 0.24 -0.12 0.07 -0.14 -0.10 0.01 0.07 0.35 0.29 0.02 -0.12 -0.36 -0.28 0.19 -0.17 -0.33 -0.02 0.00 -0.00 -0.03 -0.02 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.01 0.03 0.02 -0.05 0.09 -0.05 -0.06 0.00 0.00 0.00 -0.01 -0.14 -0.11 -0.02 0.16 -0.04 0.22 0.01 0.16 -0.19 -0.02 0.01 0.03 0.11 0.07 -0.01 -0.04 -0.03 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.02 -0.01 -0.02 -0.06 -0.04 0.01 0.02 -0.00 -0.02 -0.01 -0.02 -0.01 -0.02 0.15 -0.25 -0.23 -0.12 -0.10 0.26 0.08 0.22 -0.02 0.04 -0.07 0.02 -0.01 0.03 -0.01 0.01 -0.01 0.01 -0.00 -0.02 0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.31 -0.22 -0.01 0.06 0.15 0.11 -0.16 0.02 0.16 0.00 -0.21 0.17 0.15 0.21 -0.09 -0.04 -0.18 0.21 -0.05 -0.01 0.01 -0.02 -0.05 -0.02 -0.13 -0.04 -0.12 0.01 0.01 0.03 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.02 -0.01 -0.00 -0.01 -0.04 0.01 0.01 0.02 -0.02 0.01 -0.03 -0.02 -0.01 -0.01 0.06 0.08 0.01 0.08 0.08 -0.00 -0.01 -0.02 0.02 -0.03 -0.03 0.01 -0.08 -0.05 0.02 0.19 0.08 -0.05 -0.10 -0.08 0.00 -0.03 -0.05 -0.01 0.01 -0.00 0.00 0.05 0.02 -0.01 -0.15 -0.06 0.00 0.06 -0.01 -0.05 -0.02 -0.02 -0.01 -0.03 -0.04 0.01 0.06 0.04 0.02 -0.03 -0.01 -0.02 0.02 -0.01 0.03 0.01 0.01 0.00 0.06 0.13 0.01 0.12 0.03 0.13 -0.07 0.04 -0.15 -0.05 0.01 0.04 -0.39 -0.27 0.01 0.15 0.40 0.29 -0.34 0.06 0.35 -0.04 0.07 -0.06 -0.08 -0.10 0.04 0.01 0.05 -0.09 0.00 -0.01 0.00 -0.00 -0.00 0.01 0.03 0.01 0.02 -0.08 -0.07 -0.13 0.01 -0.03 -0.04 0.00 -0.00 0.01 0.01 -0.00 0.00 0.14 0.11 0.06 0.02 0.04 0.19 0.01 0.01 0.01 -0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.08 -0.14 -0.06 0.06 0.06 -0.00 -0.01 -0.02 0.02 -0.02 -0.03 0.01 0.06 0.14 0.06 0.18 0.10 -0.02 0.01 0.12 0.11 0.04 0.06 0.04 -0.03 0.01 -0.01 0.04 -0.03 -0.05 -0.11 -0.04 0.01 -0.05 0.00 0.04 -0.06 -0.07 -0.03 -0.03 -0.03 -0.00 0.05 0.03 0.01 -0.02 -0.01 -0.01 0.01 -0.01 0.02 0.01 0.00 0.00 -0.10 -0.19 -0.02 -0.20 -0.07 -0.22 0.08 -0.03 0.18 0.16 -0.04 -0.10 -0.43 -0.35 -0.05 -0.13 -0.31 -0.21 -0.02 -0.10 -0.07 -0.01 0.05 -0.04 -0.04 -0.06 0.02 0.00 0.02 -0.06 0.00 -0.00 0.00 0.00 0.00 0.01 0.02 0.01 0.02 0.11 0.10 0.16 0.01 -0.02 -0.03 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.18 -0.12 -0.08 -0.03 -0.06 -0.21 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.11 -0.17 -0.11 0.02 0.02 0.00 0.00 -0.01 0.02 -0.01 -0.00 -0.01 0.08 0.13 0.07 0.08 0.08 0.03 0.05 0.10 0.06 0.04 0.08 0.04 -0.01 0.03 0.02 0.02 -0.04 -0.05 -0.03 -0.02 0.01 -0.06 0.00 0.04 -0.04 -0.05 -0.02 -0.02 -0.01 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.08 -0.22 0.04 -0.16 -0.04 -0.23 0.15 -0.10 0.26 0.17 -0.07 -0.19 -0.33 -0.28 -0.05 -0.13 -0.33 -0.22 0.05 -0.08 -0.12 0.00 0.02 -0.01 -0.00 -0.02 0.00 -0.00 0.00 -0.02 0.01 -0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 0.02 0.00 -0.02 0.00 -0.00 -0.00 0.01 -0.02 0.01 0.01 -0.02 -0.00 -0.02 -0.01 -0.00 -0.00 0.00 0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.03 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.02 -0.00 -0.00 0.00 -0.03 -0.01 0.01 -0.00 -0.01 -0.01 -0.11 0.07 0.04 -0.02 -0.00 0.01 0.00 0.00 0.00 0.01 0.02 0.01 0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 0.02 0.02 0.02 0.01 0.05 -0.01 0.00 0.03 0.84 -0.17 -0.48 0.06 0.05 0.01 0.02 0.03 0.02 -0.01 0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.02 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.04 -0.01 -0.01 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 -0.25 0.05 0.28 -0.03 -0.25 -0.25 0.27 0.16 -0.06 -0.01 -0.02 0.02 -0.04 0.02 0.01 0.26 0.18 -0.02 0.02 0.03 0.01 -0.05 -0.24 -0.20 -0.20 0.05 0.22 0.02 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.06 0.03 0.04 -0.00 0.03 -0.04 0.03 -0.07 0.27 -0.05 -0.13 -0.23 -0.15 -0.00 0.04 0.21 0.16 0.19 -0.05 -0.19 0.00 -0.01 0.01 0.00 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.02 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.04 -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 -0.01 0.00 -0.00 0.01 0.51 0.40 0.75 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.02 -0.05 0.02 -0.08 0.05 0.06 -0.02 0.00 0.00 0.00 0.06 0.00 0.07 -0.05 -0.06 0.03 0.04 0.16 -0.16 -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 0.03 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.10 -0.17 0.08 -0.14 0.25 -0.16 -0.22 0.09 -0.02 -0.04 0.03 -0.05 -0.02 -0.03 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.02 0.00 -0.01 -0.01 0.02 0.02 -0.00 0.00 -0.00 -0.00 0.02 0.00 -0.02 0.09 0.24 -0.24 0.20 0.24 0.01 0.06 0.29 -0.18 0.33 0.09 0.08 0.21 0.22 0.18 0.24 0.04 0.24 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 0.02 0.00 -0.02 0.02 0.04 -0.03 -0.01 -0.04 0.05 -0.00 -0.01 -0.00 -0.11 -0.13 0.04 -0.06 0.09 -0.17 0.11 0.09 0.02 0.02 0.01 -0.01 0.05 0.01 -0.01 -0.03 0.02 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.03 0.00 -0.17 -0.05 -0.01 -0.01 -0.01 0.00 0.01 -0.02 -0.03 0.29 0.09 0.18 -0.12 -0.24 0.15 -0.01 0.11 -0.15 -0.05 -0.05 -0.00 0.03 0.03 -0.00 0.01 -0.02 0.01 -0.01 0.01 0.02 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.15 -0.10 0.02 -0.00 0.05 0.06 -0.14 0.01 0.13 0.22 0.16 -0.18 0.22 0.29 -0.03 0.07 0.31 -0.01 -0.16 -0.20 0.00 -0.20 -0.17 0.03 -0.14 0.00 -0.16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.02 0.04 0.02 0.03 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.00 0.04 0.04 0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.06 -0.02 -0.01 -0.01 -0.01 -0.00 0.00 -0.01 -0.01 0.14 0.05 0.08 -0.09 0.02 -0.13 -0.11 -0.12 0.02 0.02 0.05 -0.03 -0.06 -0.03 -0.04 0.01 -0.01 0.02 -0.01 -0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 0.01 -0.04 -0.03 0.01 -0.00 0.02 0.02 -0.05 0.01 0.05 -0.02 -0.25 0.26 -0.23 -0.28 -0.02 -0.03 -0.24 0.21 0.37 0.16 0.07 0.26 0.28 0.16 0.30 0.04 0.32 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.01 -0.01 0.02 0.04 0.04 0.01 -0.01 -0.04 0.01 -0.08 0.00 -0.00 -0.00 0.02 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.24 -0.06 0.30 0.33 0.24 0.49 0.13 -0.32 0.54 -0.03 0.01 0.02 -0.09 -0.07 -0.01 -0.02 -0.05 -0.04 -0.01 -0.01 0.00 -0.04 -0.00 0.00 0.02 0.01 -0.01 -0.01 -0.02 -0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -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 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.02 -0.04 0.02 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.01 0.01 0.01 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.01 0.01 -0.02 0.00 0.02 0.08 0.05 -0.06 -0.04 0.06 0.04 0.03 0.05 0.08 -0.16 0.62 -0.26 -0.08 -0.17 -0.48 -0.02 0.25 0.40 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -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 0.01 0.00 0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.01 0.04 0.03 0.00 0.03 -0.04 -0.01 0.01 -0.03 0.04 0.02 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.16 0.06 -0.07 -0.09 0.04 0.06 0.06 0.10 0.17 -0.37 -0.13 -0.06 0.34 0.29 -0.40 0.47 -0.37 -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 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 -0.02 -0.02 0.00 -0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.02 -0.04 0.01 0.00 -0.02 0.09 0.01 0.10 -0.09 -0.02 0.03 -0.08 0.10 0.05 -0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.01 -0.03 -0.03 0.02 -0.01 -0.02 0.53 0.07 -0.09 -0.32 -0.03 0.13 0.19 0.29 0.54 0.16 -0.05 0.06 -0.09 -0.06 0.21 -0.15 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 0.01 -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 0.01 -0.00 0.01 0.01 0.01 -0.00 -0.02 -0.01 -0.01 0.00 -0.02 0.01 0.03 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.01 -0.01 0.01 -0.02 0.00 0.00 -0.00 0.03 -0.03 -0.01 -0.01 -0.00 -0.01 -0.23 0.00 -0.26 0.33 0.09 -0.05 0.23 -0.30 -0.08 0.01 -0.00 -0.00 0.05 0.04 -0.00 0.01 0.01 -0.00 0.03 -0.00 -0.03 -0.17 0.27 -0.31 -0.24 0.40 0.28 0.00 -0.21 0.23 0.08 -0.01 0.03 0.03 0.04 0.07 0.03 0.00 0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.02 -0.02 0.01 0.03 0.02 0.01 -0.01 0.02 -0.02 -0.03 0.00 -0.00 -0.00 0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.01 -0.01 0.00 -0.00 0.01 -0.00 0.01 -0.02 0.01 0.01 0.00 0.03 -0.02 0.00 -0.01 -0.00 -0.01 0.27 0.08 0.26 -0.35 -0.12 -0.01 -0.29 0.36 0.12 -0.00 0.00 0.00 -0.09 -0.06 0.00 -0.02 -0.02 -0.01 -0.04 -0.00 0.03 -0.31 0.22 -0.25 -0.04 0.38 0.18 -0.06 -0.24 -0.02 0.09 0.00 0.03 0.03 0.04 0.07 0.03 0.01 0.05 -0.00 -0.00 0.00 0.02 -0.01 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.02 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.04 -0.05 -0.04 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.15 0.15 0.04 -0.03 -0.13 -0.13 -0.14 0.03 0.13 0.00 0.02 -0.03 0.01 -0.00 -0.01 -0.06 0.03 0.08 0.03 0.03 -0.01 -0.04 -0.11 -0.08 0.12 0.04 -0.06 -0.02 -0.01 -0.01 0.01 0.02 -0.01 0.01 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.12 -0.22 0.24 -0.13 0.05 0.28 0.01 -0.02 0.13 -0.03 0.01 0.02 0.13 0.17 0.08 0.07 0.41 0.37 -0.23 0.14 0.32 0.06 0.06 -0.07 -0.02 0.07 0.04 0.03 0.05 0.06 0.05 -0.05 0.03 -0.01 0.01 0.08 -0.02 -0.00 -0.02 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.03 -0.04 -0.03 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.00 0.02 -0.02 -0.01 -0.01 0.00 -0.02 0.02 0.04 0.05 0.01 -0.03 -0.02 -0.04 -0.02 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.04 -0.04 -0.02 -0.02 0.00 0.01 0.04 0.02 -0.01 -0.03 0.02 0.05 -0.01 -0.04 0.05 -0.01 0.02 -0.04 0.07 0.06 0.01 -0.03 -0.04 0.03 -0.04 -0.02 -0.03 -0.00 -0.16 0.07 -0.08 0.02 0.14 0.02 -0.02 -0.06 -0.01 0.00 0.00 0.19 0.11 -0.03 0.03 -0.03 -0.06 0.16 -0.03 -0.16 0.15 0.12 -0.12 0.37 0.17 -0.11 0.04 0.35 -0.25 0.32 0.12 0.06 0.20 0.22 0.15 0.25 0.04 0.28 -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 0.01 0.02 -0.02 0.02 0.02 0.01 -0.01 -0.02 -0.03 0.01 -0.00 0.02 0.00 -0.00 0.01 0.02 0.01 0.00 -0.01 0.07 0.08 0.11 0.02 -0.07 -0.06 -0.09 -0.04 0.00 -0.01 -0.03 0.00 -0.00 -0.00 -0.09 -0.09 -0.02 -0.04 -0.01 0.01 0.07 0.03 -0.02 -0.06 0.05 0.10 0.02 0.03 -0.02 -0.01 -0.03 0.02 -0.05 -0.03 -0.02 0.02 0.02 -0.02 0.03 0.01 0.02 0.19 0.02 0.20 -0.11 -0.01 0.09 -0.11 0.11 0.18 -0.02 0.01 0.01 0.42 0.26 -0.07 0.07 -0.02 -0.08 0.32 -0.04 -0.29 -0.14 -0.06 0.06 -0.22 -0.07 0.08 -0.04 -0.25 0.14 -0.21 -0.04 -0.05 -0.11 -0.13 -0.13 -0.12 -0.02 -0.15 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.03 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.02 0.03 0.01 0.01 -0.01 -0.01 -0.01 -0.00 0.01 -0.02 -0.04 0.01 0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 0.02 0.02 0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 0.16 0.64 -0.12 0.34 -0.03 -0.44 -0.13 0.07 0.42 -0.01 -0.00 -0.00 0.04 0.03 0.00 0.01 0.03 0.03 -0.00 0.01 0.01 0.05 -0.01 0.01 0.06 -0.02 -0.04 0.01 0.08 -0.04 0.07 0.02 0.01 0.04 0.05 0.04 0.05 0.01 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 0.06 -0.07 -0.06 -0.06 0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 0.02 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.06 -0.03 -0.02 0.05 -0.09 0.16 0.11 0.14 -0.05 0.03 0.05 -0.03 -0.04 -0.02 -0.02 0.00 -0.05 0.03 -0.06 -0.01 0.04 -0.01 0.02 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.17 -0.20 0.22 -0.37 -0.30 0.06 -0.05 -0.38 0.20 0.26 0.15 0.03 0.20 0.21 0.08 0.28 0.04 0.31 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.03 -0.02 -0.03 0.01 0.01 0.05 -0.06 0.00 -0.00 -0.00 -0.16 -0.03 -0.15 -0.20 0.03 -0.26 -0.11 0.07 -0.22 -0.00 0.01 0.01 0.02 -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 -0.05 -0.00 0.01 0.01 0.02 0.01 -0.01 -0.00 0.00 0.11 -0.08 0.23 0.25 0.14 0.10 0.24 -0.13 0.46 0.03 0.04 -0.01 0.01 -0.00 0.02 -0.02 -0.03 -0.01 -0.01 -0.00 0.01 0.02 -0.01 -0.03 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.03 0.02 -0.01 -0.02 -0.13 -0.10 0.13 -0.15 -0.14 0.02 -0.03 -0.22 0.07 -0.07 -0.13 0.04 -0.09 -0.11 0.06 -0.25 -0.05 -0.24 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 -0.04 -0.01 -0.04 0.02 0.02 -0.00 0.00 -0.00 -0.00 -0.24 -0.27 0.08 -0.10 -0.15 0.08 -0.13 -0.24 0.16 -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 0.01 0.00 -0.01 -0.06 -0.05 0.00 0.01 0.01 0.00 -0.01 -0.00 0.01 0.26 0.41 -0.28 0.33 0.29 0.01 0.03 0.10 -0.08 -0.00 -0.02 0.02 -0.04 -0.02 -0.03 0.01 -0.06 0.04 -0.06 0.00 0.06 -0.01 0.02 -0.02 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.03 0.15 0.05 -0.04 -0.04 -0.08 0.03 0.05 0.15 0.04 0.21 0.02 0.05 0.10 0.13 0.14 0.07 -0.00 0.09 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.16 0.11 0.24 0.02 -0.19 -0.23 0.06 -0.14 -0.18 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.01 0.10 0.12 0.01 0.01 -0.02 -0.01 0.28 0.29 0.15 -0.14 -0.27 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.05 -0.01 0.06 -0.01 0.01 0.06 -0.02 0.00 0.03 -0.02 0.01 0.01 -0.13 0.03 0.14 -0.16 -0.40 -0.28 -0.31 -0.03 0.20 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.06 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.23 0.10 -0.08 -0.18 -0.14 -0.00 -0.31 -0.22 0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.32 0.20 -0.06 0.04 0.00 -0.08 0.17 0.17 0.04 -0.24 -0.06 0.13 -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 0.02 0.01 0.02 0.01 0.01 0.00 -0.00 -0.01 0.04 -0.01 0.00 0.00 -0.37 -0.30 -0.01 0.13 -0.12 -0.23 0.12 -0.18 -0.29 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.06 -0.09 -0.53 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 0.05 0.02 -0.02 -0.04 -0.06 -0.06 -0.06 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.06 0.06 0.02 -0.07 0.14 0.79 0.02 0.03 0.02 -0.03 -0.02 0.00 -0.02 -0.01 -0.07 -0.01 0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 0.01 0.01 0.00 -0.00 0.02 -0.02 0.01 0.01 -0.11 -0.01 0.02 0.01 -0.02 -0.03 -0.04 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.03 -0.00 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.21 0.19 0.56 0.43 -0.47 0.05 0.17 0.34 -0.23 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 -0.08 0.03 0.06 0.03 -0.11 0.03 0.07 0.05 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.45 0.45 -0.20 0.14 -0.38 0.55 -0.18 -0.11 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.05 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.52 -0.21 -0.41 -0.12 0.42 -0.09 -0.42 -0.31 -0.05 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 0.10 0.10 -0.04 0.03 -0.08 0.06 -0.03 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.08 0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.01 -0.00 -0.02 0.89 -0.45 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.06 -0.06 -0.05 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.23 0.20 0.63 -0.46 0.52 -0.07 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 -0.01 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.05 0.05 0.05 -0.00 0.00 0.00 0.12 -0.05 -0.10 0.04 -0.16 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 0.01 -0.47 -0.48 -0.04 0.03 -0.04 0.65 -0.20 -0.11 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 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 0.02 -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 -0.01 -0.02 -0.00 -0.00 0.00 0.50 -0.20 -0.39 0.06 -0.28 0.07 0.51 0.40 0.06 -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 0.09 0.09 0.05 -0.03 0.08 -0.08 0.03 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.07 0.06 -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 0.01 0.00 -0.00 -0.00 0.11 -0.10 -0.27 -0.21 0.22 -0.01 0.34 0.69 -0.46 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.06 0.01 -0.07 0.00 0.00 -0.00 -0.01 0.01 0.01 0.05 -0.17 0.04 -0.16 -0.12 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.21 0.20 0.38 -0.27 0.72 0.29 -0.10 -0.07 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.09 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.10 0.02 0.08 -0.22 0.75 -0.17 0.39 0.28 0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.09 -0.06 0.17 0.22 -0.08 -0.04 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -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 0.03 0.00 0.00 0.00 0.03 0.01 -0.01 -0.04 -0.05 -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 0.13 -0.22 -0.32 -0.35 -0.09 0.19 0.45 0.62 0.27 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -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 0.05 -0.00 0.00 0.00 -0.06 -0.01 0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.21 -0.36 -0.53 0.63 0.15 -0.34 0.01 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 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 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 -0.04 0.00 -0.00 -0.00 -0.04 -0.01 0.02 -0.03 -0.04 -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 -0.19 0.32 0.48 0.46 0.11 -0.25 0.32 0.44 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 -0.00 0.00 -0.00 -0.00 -0.00 0.00 16 9 9 9 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 9 9 9 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 31.97207 18.99840 18.99840 18.99840 15.99491 15.99491 15.99491 15.99491 15.99491 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 406.05588 0.99918 0.03771 0.01467 -0.03733 0.99897 -0.02577 -0.01562 0.0252 0.99956 asymmetric 1 0.01230 0.00770 0.00646 0.25621 0.16040 0.13462 732484.3 35.75 48.46 54.53 73.48 86.32 91.08 124.36 144.44 145.71 174.02 185.14 204.88 216.75 253.15 261.93 271.69 277.72 301.39 305.14 324.04 342.75 352.62 367.01 399.08 430.01 436.09 446.91 487.63 506.60 535.32 577.20 615.77 642.93 677.86 724.12 740.19 749.18 779.92 804.48 825.29 842.20 852.29 869.61 952.39 1011.48 1015.93 1094.90 1098.90 1118.10 1139.95 1191.21 1200.52 1229.33 1269.27 1335.93 1346.02 1366.83 1439.12 1448.18 1463.39 1510.67 1540.49 1548.53 1573.44 1591.11 1610.23 1623.62 1650.22 1685.93 1691.39 1698.62 1720.90 1735.48 1757.02 1805.10 1813.98 1835.08 1847.11 1860.31 1897.29 1916.44 1928.27 1962.14 2024.78 2057.65 2095.45 2127.52 2128.23 2128.86 2133.54 2136.62 2139.98 2151.24 2153.09 2163.49 2195.37 2249.56 2288.18 2319.54 2355.07 2492.27 4393.56 4399.89 4421.77 4475.22 4512.55 4519.60 4537.19 4551.43 4551.80 4566.35 4590.23 4608.11 4617.22 0.278989 0.304476 0.305420 0.222632 -1834.293307 -1834.267820 -1834.266876 -1834.349664 191.061 92.917 174.243 0.000 0.000 0.000 0.889 2.981 43.895 0.889 2.981 35.317 189.284 86.956 95.031 1 0.593 1.985 6.204 2 0.594 1.983 5.600 3 0.594 1.982 5.366 4 0.595 1.977 4.775 5 0.597 1.973 4.457 6 0.597 1.972 4.352 7 0.601 1.959 3.739 8 0.604 1.949 3.447 9 0.604 1.948 3.430 10 0.609 1.932 3.085 11 0.611 1.925 2.966 12 0.616 1.911 2.771 13 0.618 1.902 2.664 14 0.628 1.872 2.371 15 0.630 1.864 2.307 16 0.633 1.855 2.239 17 0.635 1.850 2.199 18 0.642 1.826 2.048 19 0.643 1.822 2.026 20 0.650 1.803 1.917 21 0.656 1.782 1.816 22 0.660 1.771 1.766 23 0.665 1.754 1.695 24 0.678 1.715 1.550 25 0.692 1.676 1.423 26 0.695 1.668 1.400 27 0.699 1.653 1.359 28 0.719 1.598 1.217 29 0.729 1.571 1.157 30 0.744 1.530 1.071 31 0.767 1.468 0.958 32 0.789 1.409 0.865 33 0.806 1.368 0.805 34 0.828 1.314 0.734 35 0.859 1.243 0.650 36 0.870 1.218 0.623 37 0.876 1.204 0.608 38 0.897 1.157 0.561 39 0.915 1.120 0.526 40 0.930 1.088 0.497 41 0.942 1.063 0.476 42 0.950 1.048 0.463 43 0.963 1.022 0.442 0.836361e+26 25.922394 59.688518 0.222872e+11 10.348055 23.827277 0.100000e+01 0.000000 0.000000 0.321612e+09 8.507333 19.588857 0.116683e+08 7.067006 16.272383 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7579 3.9370 -7.4758 8.8879 -139.6016 -136.5630 -176.5365 7.7700 7.4143 -4.8535 11.2987 14.3374 -25.6361 7.7700 7.4143 -4.8535 -10.1374 -20.4451 -102.8666 44.7558 -16.7848 9.9565 18.1261 9.2407 -12.9268 10.2743 -5267.0878 -2881.4394 -1902.4063 364.0751 -110.5473 -130.6213 -64.1444 30.3935 -85.0368 -1150.9533 -1369.4905 -778.7464 -0.0550 105.1765 -36.6382 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1834.5722956 2.473E-9 5.803E-6 0.2789885 0.3044759 -1834.2678198 -1834.2668756 -1834.3496641 12.0201559,4.5465746,-16.5667305,-5.8571128,-2.6013329,-9.4674503 C01 [X(C14H13F3N4O5S1)] 1.4390167 -0.6121026 3.1275924 2.4218633 -0.6569722 -0.089151 -0.3537613 2.5983648 -0.2197997 0.0392228 -0.5621828 2.4348543 -0.3246387 -0.1104364 -0.1458463 -0.1847482 -0.9494919 -0.7226203 -0.2333143 -0.6653155 -0.8079102 -0.3573432 -0.0749907 -0.0419584 -0.0655854 -0.552222 -0.2627033 -0.0115052 -0.5643393 -1.0262814 -1.1793175 -0.0770518 0.2163081 0.163731 -0.3924282 -0.094703 0.0937428 -0.0004006 -0.3217099 -1.5361478 0.3405825 0.1178377 0.3115127 -1.0042576 0.0059411 0.1781328 -0.0343237 -0.6869535 -0.7324117 0.0089749 0.1585514 0.0353146 -0.9550178 -0.1796848 -0.0168981 -0.1034159 -1.4117016 -0.9854839 -0.0627633 -0.0229022 -0.2798788 -0.6382867 -0.4688352 -0.3051066 -0.475007 -1.5163404 -0.655051 0.104555 -0.0332814 0.1950116 -0.8828597 0.7500705 -0.2150839 0.9285163 -2.0057156 -2.0982779 0.7530386 -0.2902794 0.9011044 -0.8465165 0.2487138 -0.4220273 0.286316 -0.6976407 -0.8652154 0.357793 0.0612054 0.0050183 -1.2232496 0.0909053 -0.0024156 0.181213 -0.9849956 -1.9051227 0.5037987 -0.1951051 0.4613345 -0.5962328 0.209114 0.2690918 0.1201858 -0.7846807 -1.2019187 -0.1243638 0.7275974 0.1057947 -0.5885483 0.3364733 0.2655389 0.5847795 -1.5340514 -1.09236 0.361217 -0.2886865 0.484706 -0.817443 0.5857447 -0.443505 0.6609858 -1.3625626 0.5939437 -0.5989956 -0.1628517 -0.1521235 0.435883 0.1630399 0.2169509 0.1970128 -0.0048692 -0.7911112 -0.1533852 -0.3557154 -0.1270663 0.053728 -0.037266 -0.2420025 -0.0429466 -0.2354152 0.0916775 0.2184781 0.1360314 0.3023143 0.8839237 0.7663793 0.1706329 0.7773205 0.8690474 0.0925895 0.224544 -0.1296954 0.0870911 0.0194082 0.1792283 -0.1831754 0.1390873 0.6690206 1.4709427 0.3782884 -0.1962807 0.0039178 0.8961716 0.3808666 -0.1010277 0.7486209 1.2215603 -0.1015389 0.1763475 0.1400052 -0.0391098 -0.0711611 0.0539224 -0.1298263 0.0627662 -0.0503798 2.0324345 0.2217704 0.2541644 0.3245835 0.5937489 0.5224876 0.4655253 0.5539381 1.6764037 0.0065413 0.1022646 0.1342211 -0.1532931 -0.1196245 -0.0538215 -0.0821588 0.0519535 -0.1254485 0.09685 -0.1784126 -0.0450663 -0.0238515 -0.0767107 0.0618648 0.1000561 0.0025846 -0.0956751 1.0728453 -0.2071266 0.1801367 -0.2534489 0.664535 -0.4685452 0.1346801 -0.5323197 1.1280204 1.3994764 -0.0428131 -0.4622669 -0.3333646 1.0435783 -0.8711788 -0.0141844 -1.1675126 2.675323 2.5633784 -0.8791711 0.3453726 -1.1230298 1.1249793 -0.5714067 0.5327474 -0.6853301 1.4416216 0.5702276 -0.2976948 0.3781479 -0.2015184 0.5700162 -0.3230562 0.1970686 -0.2491382 0.630395 1.061399 -0.2538792 -0.0979528 -0.1850244 0.3850665 0.0251985 -0.3248641 0.1081079 0.3613226 0.0387454 -0.1122667 -0.074213 -0.0790682 0.0551688 -0.098222 0.0203784 -0.0129032 -0.0353938 0.1547038 0.007145 0.0189034 0.0069198 -0.0115018 0.0410803 0.0297664 0.0469194 0.0136333 -0.0177084 0.0467673 0.0305086 0.0702426 0.1291247 -0.0329744 0.0060211 -0.0430143 0.0440634 0.0352167 -0.1706713 0.0222204 0.0051513 -0.0528629 0.0415187 -0.0340012 -0.081718 0.0688343 0.1242661 -0.0068494 -0.0277431 0.0051447 0.0746691 -0.0756999 -0.0018493 -0.0953088 0.1004503 0.0560394 -0.0018543 -0.062271 -0.0081289 0.1516303 -0.037009 -0.058308 -0.0550883 0.1288679 0.0105506 0.0807054 0.008493 0.0876787 0.0782269 -0.0463092 0.0085032 -0.0430396 0.1455881 0.0530764 0.0664828 -0.0957209 0.0580025 -0.0461022 -0.0110804 -0.0011462 -0.098194 -0.0101379 0.05044 -0.0075813 0.0754778 0.0181337 0.0838936 0.0626085 0.0283847 0.0875726 -0.0770014 -0.0562514 -0.0100737 -0.1082143 -0.0919768 -0.0406914 0.0372459 -0.0208842 0.0257169 0.0753429 -0.0439233 -0.014436 -0.0698109 0.0008841 0.039305 -0.0830071 0.0607853 -0.1174467 -0.0160646 -0.0377573 0.0187525 0.0205087 -0.0753258 -0.0761985 0.0349909 0.1026641 -0.0159829 0.0935859 -0.0156283 0.0702834 -0.0306785 0.096712 0.0599851 0.0605282 -0.0766094 0.0813305 0.0129943 356.4291|-37.6965139|277.968244|14.8884084|8.5869583|296.2039203 -0.000000406 -0.000011081 -0.000003363 -0.000001050 -0.000002374 0.000005039 -0.000001270 -0.000002833 0.000004749 0.000006558 0.000000852 0.000001843 0.000006015 0.000003905 0.000001931 -0.000000724 0.000004007 0.000007363 -0.000001207 0.000004320 0.000005710 -0.000001223 0.000009100 -0.000007796 0.000014196 -0.000001204 0.000003819 0.000001517 0.000013298 -0.000007318 0.000010686 0.000014813 -0.000002822 0.000010765 0.000002603 -0.000009007 0.000002990 0.000010818 0.000007620 0.000003600 -0.000012038 0.000002935 -0.000000232 0.000004901 0.000004947 -0.000000789 0.000003228 -0.000006142 -0.000003703 -0.000003351 0.000008651 -0.000006938 0.000003664 0.000003347 -0.000001634 0.000001874 -0.000004496 0.000008548 -0.000003594 -0.000000917 -0.000000404 -0.000001541 0.000001285 0.000000718 0.000000574 0.000002027 -0.000012893 -0.000000556 0.000003501 -0.000009152 -0.000008507 0.000002843 -0.000020770 -0.000019384 -0.000018388 0.000001714 -0.000008910 -0.000003968 -0.000002391 0.000002363 0.000002863 -0.000002665 -0.000002686 -0.000002376 0.000000668 0.000000717 0.000000815 -0.000000977 -0.000001212 0.000000725 0.000003046 0.000000033 0.000003062 0.000001793 0.000001545 0.000000377 -0.000000159 -0.000002015 0.000001713 0.000000713 0.000000829 0.000001227 -0.000000901 -0.000000189 -0.000001377 -0.000002315 -0.000001849 -0.000003063 -0.000003841 -0.000002171 0.000000782 -0.000000041 0.000000525 -0.000002542 0.000000614 0.000000939 -0.000003463 0.000001542 0.000000589 -0.000002134 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2799,1.8804,-.6368;3.1531,.9247,1.6044;1.403,3.6656,.9436;2.7361,2.843,-.5978;-1.0283,2.4097,-.2644;.5577,1.395,-1.9848;.2049,-1.9759,-2.626;-2.3507,-2.1853,2.3845;-4.0949,.102,-1.1223;.6591,.6606,.4364;-2.0154,-.7115,-1.3147;-1.037,-1.8627,.5199;-3.2551,-1.0326,.6912;1.7309,-.2307,.117;1.5658,-1.2711,-.8144;2.9776,-.0869,.7224;.2288,.7943,1.8496;1.4857,3.2924,-.3538;2.6456,-2.1019,-1.1279;.2642,-1.5331,-1.497;4.0435,-.9253,.4487;3.8709,-1.9389,-.4909;-1.0225,-1.3371,-.7087;-2.1932,-1.6927,1.164;-3.1111,-.5692,-.5451;-1.2647,-2.9433,2.9724;-5.3096,.3371,-.37;.8856,1.4525,2.417;.2467,-.2053,2.2791;-.7924,1.1686,1.876;1.2288,4.1211,-1.0173;2.5045,-2.8897,-1.8571;4.9879,-.7639,.9542;4.6968,-2.5998,-.7243;-1.0366,-3.8167,2.3603;-1.6377,-3.2492,3.9476;-.3775,-2.3193,3.083;-5.0932,.9189,.527;-5.7809,-.6093,-.1017;-5.948,.9028,-1.0453; Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H13F3N4O5S)] 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 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2799,1.8804,-.6368;3.1531,.9247,1.6044;1.403,3.6656,.9436;2.7361,2.843,-.5978;-1.0283,2.4097,-.2644;.5577,1.395,-1.9848;.2049,-1.9759,-2.626;-2.3507,-2.1853,2.3845;-4.0949,.102,-1.1223;.6591,.6606,.4364;-2.0154,-.7115,-1.3147;-1.037,-1.8627,.5199;-3.2551,-1.0326,.6912;1.7309,-.2307,.117;1.5658,-1.2711,-.8144;2.9776,-.0869,.7224;.2288,.7943,1.8496;1.4857,3.2924,-.3538;2.6456,-2.1019,-1.1279;.2642,-1.5331,-1.497;4.0435,-.9253,.4487;3.8709,-1.9389,-.4909;-1.0225,-1.3371,-.7087;-2.1932,-1.6927,1.164;-3.1111,-.5692,-.5451;-1.2647,-2.9433,2.9724;-5.3096,.3371,-.37;.8856,1.4525,2.417;.2467,-.2053,2.2791;-.7924,1.1686,1.876;1.2288,4.1211,-1.0173;2.5045,-2.8897,-1.8571;4.9879,-.7639,.9542;4.6968,-2.5998,-.7243;-1.0366,-3.8167,2.3603;-1.6377,-3.2492,3.9476;-.3775,-2.3193,3.083;-5.0932,.9189,.527;-5.7809,-.6093,-.1017;-5.948,.9028,-1.0453; 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 triafamone CONF21 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 38 39 40 32 19 19 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 707 A 680 A 680 1090 707 104 104 3035.3107661909 40 40 40 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 -0.0547654560 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.767172 0.000000 2.635547 3.318430 0.000000 2.638437 2.950218 2.197693 0.000000 1.459521 4.814737 2.991242 3.803885 0.000000 1.459405 4.454159 3.800722 2.960701 2.550450 0.000000 4.339798 5.916248 6.782674 5.808859 5.131533 3.449503 0.000000 5.707635 6.369622 7.099228 7.749421 5.466218 6.353546 5.628507 0.000000 4.747281 7.787487 6.869781 7.379063 3.932652 4.905323 5.006745 4.535572 0.000000 1.668266 2.766578 3.136935 3.185306 2.529380 2.532084 4.066461 4.577495 5.034093 0.000000 3.527839 6.157242 5.995372 5.977080 3.438008 3.392258 2.871995 3.995998 2.241216 3.478800 0.000000 4.133079 5.148073 6.057644 6.134280 4.343834 4.407837 3.384083 2.303582 3.988409 3.041554 2.376557 0.000000 4.769181 6.762445 6.620819 7.251013 4.209735 5.252788 4.885260 2.239197 2.298082 4.272423 2.379788 2.374551 0.000000 2.670256 2.360100 3.996507 3.312017 3.838042 2.904633 3.591455 5.061700 5.965405 1.430095 4.039243 3.238328 5.082625 0.000000 3.408323 3.632009 5.242874 4.282800 4.536547 3.081260 2.372942 5.138787 5.832955 2.473442 3.659010 2.984089 5.056175 1.406081 0.000000 3.604921 1.353516 4.075487 3.222727 4.822287 3.921882 4.740097 5.962925 7.311576 2.452779 5.428658 4.394510 6.304191 1.393419 2.399446 0.000000 2.713644 2.937448 3.231653 4.058754 2.942543 3.895013 5.263649 3.977192 5.292027 1.483314 4.161303 3.229568 4.100921 2.511721 3.626303 3.098883 0.000000 1.878286 3.495825 1.352528 1.350945 2.665915 2.668589 5.878686 7.226397 6.473945 2.869433 5.404845 5.805359 6.501780 3.562892 4.587366 3.847578 3.560167 0.000000 4.657910 4.108955 6.252934 4.974082 5.882001 4.161954 2.866508 6.107890 7.091605 3.744938 4.867513 4.041512 6.266643 2.426480 1.398032 2.755774 4.805663 5.571637 0.000000 3.520203 4.899501 5.854887 5.105793 4.328499 2.982931 1.214229 4.725333 4.670714 2.950640 2.429988 2.422725 4.174246 2.540134 1.492897 3.792095 4.076475 5.107280 2.476013 0.000000 4.818169 2.356016 5.319139 4.123694 6.111780 4.843196 5.029162 6.798514 8.352027 3.737534 6.313899 5.166721 7.303430 2.437331 2.802490 1.383413 4.412615 4.997533 2.413383 4.293970 0.000000 5.244367 3.620174 6.289557 4.915891 6.554690 4.931931 4.242569 6.858297 8.247266 4.234712 6.069059 5.011471 7.280032 2.804821 2.421589 2.387453 5.119871 5.751043 1.390608 3.766307 1.392867 0.000000 3.471745 5.282158 5.799954 5.622482 3.773069 3.404361 2.364536 3.471461 3.417852 2.851256 1.320781 1.336339 2.652732 3.080037 2.591261 4.428513 3.557112 5.277189 3.770315 1.521661 5.212766 4.935036 0.000000 4.703745 5.968867 6.456951 6.926363 4.497460 5.197676 4.493921 1.325548 3.473388 3.768722 2.671690 1.334354 1.336787 4.316444 4.268664 5.432383 3.538549 6.378770 5.369705 3.625602 6.324263 6.290635 2.236909 0.000000 4.184154 6.789092 6.366038 6.770189 3.645670 4.403490 4.159959 3.431059 1.323475 4.085352 1.346485 2.666273 1.328075 4.898711 4.736898 6.237905 4.329924 6.006552 5.985633 3.636999 7.232011 7.115248 2.231285 2.241780 0.000000 6.219220 6.029058 7.410078 7.888855 6.259943 6.834842 5.868375 1.448914 5.835198 4.808392 4.891090 2.689643 3.579954 4.948190 5.014735 5.587362 4.178613 7.583619 5.728080 4.929660 6.214337 6.275160 4.023493 2.386670 4.627895 0.000000 5.804721 8.709805 7.606781 8.429986 4.757783 6.176713 6.391423 4.764972 1.448041 6.031630 3.583835 4.887356 2.687582 7.080111 7.074948 8.369672 5.984089 7.410105 8.355127 5.986258 9.473336 9.459194 4.614885 4.023099 2.384459 6.188144 0.000000 3.142462 2.465849 2.708490 3.800884 3.430545 4.414291 6.135926 4.869141 6.257433 2.145034 5.198464 4.276228 5.128373 2.972822 4.280459 3.101278 1.089294 3.379650 5.319567 4.961773 4.415904 5.373028 4.603490 4.576178 5.369768 4.924982 6.884158 0.000000 3.585105 3.190479 4.254888 4.875024 3.864325 4.564858 5.215066 3.267711 5.523856 2.077374 4.276476 2.736712 3.933040 2.622575 3.527787 3.145646 1.088126 4.549800 4.578131 4.002748 4.275978 4.879834 3.437755 3.067378 4.402584 3.203362 6.179329 1.782032 0.000000 2.823171 3.962379 3.453121 4.623200 2.485388 4.096288 5.581337 3.733032 4.586246 2.106568 3.900122 3.329829 3.509174 3.379246 4.330297 4.137684 1.087984 3.830411 5.616023 4.448914 5.459629 6.083204 3.607191 3.264387 3.775934 4.281654 5.112789 1.785785 1.769147 0.000000 2.463012 4.559998 2.020713 2.020239 2.930933 2.969497 6.388299 8.009758 6.671300 3.796411 5.828200 6.580509 7.041743 4.525196 5.406526 4.877770 4.504088 1.092286 6.383205 5.755919 5.961375 6.631847 5.912311 7.090045 6.407564 8.487698 7.582128 4.362741 5.527088 4.601541 0.000000 5.402950 5.191583 7.213146 5.873998 6.565197 4.708016 2.591182 6.485351 7.283002 4.611988 5.046612 4.387144 6.566267 3.400862 2.142068 3.838443 5.700040 6.443345 1.082713 2.643677 3.397697 2.153516 4.021091 5.712085 6.216178 6.126490 8.583957 6.304263 5.423254 6.424635 7.175265 0.000000 5.629301 2.576958 5.698447 4.526556 6.910260 5.738070 6.096211 7.610545 9.357271 4.586481 7.361842 6.139642 8.251603 3.404904 3.885342 2.133834 5.087120 5.516364 3.407627 5.377102 1.083265 2.171762 6.262432 7.243915 8.238868 6.922260 10.440508 4.886843 4.954411 6.164137 6.471591 4.311579 0.000000 6.291976 4.497533 7.272285 5.786602 7.621287 5.888966 4.917628 7.713838 9.206103 5.317942 6.997732 5.913376 8.227593 3.888068 3.402501 3.370928 6.173163 6.720619 2.149076 4.624191 2.146330 1.083248 5.857059 7.201422 8.069619 7.023063 10.434548 6.388598 5.878541 7.148026 7.568592 2.484700 2.504463 0.000000 6.570492 6.372212 7.996410 8.205794 6.757013 6.970147 5.458302 2.094958 6.069415 5.159768 4.909725 2.684241 3.931797 5.054701 4.830198 5.719041 4.808671 8.016653 5.354081 4.667490 6.149860 5.978152 3.945517 2.698194 4.826057 1.090687 6.554959 5.609154 3.833463 5.014711 8.919024 5.584326 6.898558 6.623214 0.000000 7.141766 6.772218 8.129143 8.769567 7.080596 7.847334 6.944685 2.020745 6.555271 5.735017 5.854344 3.745952 4.258324 5.927166 6.070522 6.457743 4.922915 8.429043 6.739674 6.017098 7.065246 7.194523 5.070999 3.237215 5.434776 1.087970 6.707135 5.551190 3.949672 4.952026 9.337461 7.140108 7.683401 7.897709 1.789669 0.000000 5.648523 5.017432 6.600450 7.063464 5.830300 6.352403 5.748925 2.097492 6.112811 4.118171 4.960571 2.685714 3.956952 4.195755 4.479350 4.670390 3.403478 6.839149 5.188246 4.691084 5.331722 5.564701 3.969570 2.715169 4.868096 1.090317 6.580713 4.033098 2.346271 3.714127 7.802062 5.747664 5.978114 6.349986 1.788519 1.788925 0.000000 5.581066 8.316357 7.065289 8.140339 4.401394 6.202254 6.811128 4.539529 2.093809 5.758805 3.939865 4.918295 2.685818 6.932336 7.137010 8.135577 5.485261 7.049164 8.470648 6.229778 9.321231 9.463468 4.815252 3.954226 2.700439 5.962597 1.090784 6.293047 5.731285 4.514261 7.253081 8.826880 10.229474 10.478107 6.499414 6.404136 6.265524 0.000000 6.574047 9.223940 8.424759 9.203521 5.632845 6.909526 6.638567 4.520123 2.095321 6.586106 3.957392 4.945935 2.680949 7.524531 7.410821 8.812757 6.472614 8.251711 8.618988 6.272478 9.844895 9.750743 4.851909 3.955713 2.706727 5.940810 1.090836 7.418742 6.493361 5.653110 8.506018 8.770979 10.821579 10.683315 6.233598 6.366467 6.501076 1.789874 0.000000 6.317377 9.479032 8.101031 8.909485 5.204300 6.591608 6.974572 5.851545 2.020227 6.775583 4.259582 5.849431 3.743363 7.848658 7.825373 9.152695 6.822417 7.838917 9.104108 6.687998 10.266655 10.236874 5.421377 5.071122 3.235008 7.270958 1.087937 7.680368 7.117157 5.931691 7.865487 9.299849 11.241460 11.210892 7.615372 7.793997 7.645652 1.789755 1.790176 0.000000 C14H13F3N4O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8084,-1.7807,.31;3.1923,.3608,-1.6706;2.3529,-2.8471,-1.5403;3.4365,-1.9495,.1479;-.2974,-2.6004,-.1753;.9772,-1.4787,1.7279;-.3321,1.4693,2.9503;-3.0077,1.7854,-1.9915;-3.8767,-1.4932,1.0197;.7735,-.3353,-.5221;-2.1245,-.1465,1.3931;-1.5935,1.5455,-.189;-3.4725,.1386,-.5473;1.5449,.7635,-.0292;1.1125,1.5282,1.0687;2.7568,1.1041,-.6266;.3531,-.3409,-1.9446;2.3666,-2.6994,-.1959;1.9093,2.5734,1.5453;-.1839,1.2687,1.7619;3.5366,2.1593,-.1881;3.1053,2.8952,.913;-1.382,.8412,.9268;-2.6697,1.1559,-.875;-3.1554,-.4703,.5896;-2.2148,2.9219,-2.4147;-4.9933,-1.9424,.2145;1.1548,-.6648,-2.6071;.0603,.6781,-2.1895;-.5125,-.9905,-2.0566;2.3889,-3.6697,.305;1.5674,3.1436,2.3998;4.4685,2.3763,-.6961;3.707,3.7197,1.2757;-2.2335,3.7024,-1.6531;-2.695,3.2692,-3.3271;-1.1873,2.6185,-2.6173;-4.646,-2.2673,-.7672;-5.7319,-1.1466,.1094;-5.4126,-2.7809,.7664; 0.2562109 0.1604008 0.1346230 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= 680 RedAO= T EigKep= 1.43D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.56D-07 NBFU= 678 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= 702 698 698 702 702 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1834.57229563237 -1834.57229563259 -0.000000000212 -1834.57229563 2 1.828884052532e+03 -1.038792653707e+04 3.689206023650e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414564777 LenY= 1414064221 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. PT1579.900S Mon Sep 9 11:19:57 2024 -89.09567 -24.73224 -24.73206 -24.71288 -19.18668 -19.18409 -19.15379 -19.15369 -19.14676 -14.38870 -14.33466 -14.33441 -14.33333 -10.38626 -10.32762 -10.32543 -10.29616 -10.28463 -10.28182 -10.25419 -10.22599 -10.22277 -10.21742 -10.21311 -10.20318 -10.20038 -10.19898 -8.15784 -6.12055 -6.12030 -6.11865 -1.30542 -1.25271 -1.24663 -1.15677 -1.12480 -1.11151 -1.08155 -1.04855 -1.02409 -0.98130 -0.92648 -0.91385 -0.88766 -0.79993 -0.78273 -0.77058 -0.75521 -0.74810 -0.72714 -0.71809 -0.68013 -0.65806 -0.64478 -0.63029 -0.60841 -0.59984 -0.59605 -0.59430 -0.58337 -0.56393 -0.54919 -0.54298 -0.52913 -0.52179 -0.51927 -0.51601 -0.49619 -0.49503 -0.48876 -0.48559 -0.48096 -0.47637 -0.47142 -0.46803 -0.44959 -0.44924 -0.44818 -0.44497 -0.43862 -0.43360 -0.42854 -0.42315 -0.41801 -0.40795 -0.39893 -0.39219 -0.38616 -0.38373 -0.37916 -0.37293 -0.36847 -0.36415 -0.36272 -0.34681 -0.33458 -0.31356 -0.30596 -0.30231 -0.30180 -0.29376 -0.28506 -0.27544 -0.26963 -0.09642 -0.05782 -0.04197 -0.03187 -0.00069 0.00327 0.00927 0.01129 0.01340 0.02151 0.02240 0.02433 0.03133 0.03252 0.03759 0.03911 0.04320 0.05034 0.05220 0.05567 0.06072 0.06188 0.06357 0.06672 0.07229 0.07588 0.07774 0.08227 0.08942 0.09261 0.09686 0.09829 0.09983 0.10217 0.10658 0.11029 0.11289 0.11793 0.12185 0.12542 0.12629 0.12928 0.13144 0.13230 0.14161 0.14369 0.14593 0.15109 0.15249 0.15394 0.15750 0.16046 0.16258 0.16562 0.16811 0.17161 0.17465 0.17657 0.17965 0.18230 0.18364 0.18601 0.19130 0.19312 0.19899 0.19941 0.20198 0.20359 0.20792 0.21356 0.21641 0.21729 0.22031 0.22353 0.22711 0.22945 0.23402 0.23452 0.23592 0.24126 0.24198 0.24872 0.25191 0.25267 0.25704 0.25945 0.26532 0.26939 0.27051 0.27535 0.27756 0.27968 0.28282 0.28716 0.28802 0.29072 0.29262 0.29754 0.30179 0.30200 0.30338 0.30724 0.31391 0.31548 0.31687 0.31951 0.32151 0.32291 0.32827 0.33026 0.33206 0.33578 0.34242 0.34363 0.34688 0.35169 0.35611 0.36029 0.36350 0.36506 0.37136 0.37369 0.38005 0.38439 0.38691 0.39220 0.39438 0.39871 0.40171 0.40368 0.40898 0.41304 0.41505 0.41578 0.42199 0.42705 0.42972 0.43648 0.43745 0.44194 0.45022 0.45224 0.46045 0.46223 0.46660 0.46887 0.47278 0.47716 0.48185 0.48968 0.49747 0.50292 0.51107 0.51997 0.53044 0.53129 0.53903 0.54622 0.55439 0.55612 0.56343 0.56617 0.57656 0.57734 0.58809 0.59382 0.59829 0.60494 0.61099 0.62119 0.62205 0.63029 0.63300 0.64060 0.64287 0.65404 0.65731 0.66494 0.66946 0.67037 0.67878 0.68848 0.69184 0.70031 0.71035 0.71141 0.71304 0.71872 0.72559 0.73295 0.73826 0.74348 0.74968 0.75400 0.76129 0.76684 0.77687 0.78088 0.78469 0.79399 0.80557 0.80893 0.81624 0.82069 0.82298 0.83182 0.83455 0.84991 0.85888 0.86921 0.87486 0.89526 0.90664 0.91002 0.91646 0.92033 0.92701 0.93186 0.94412 0.94880 0.95852 0.97306 0.97705 0.97955 0.98748 0.99426 0.99574 1.00480 1.01871 1.02886 1.03206 1.03808 1.04195 1.05264 1.05574 1.06235 1.07164 1.07391 1.07794 1.08559 1.09804 1.10521 1.11042 1.11688 1.12232 1.13238 1.14054 1.15024 1.16521 1.16919 1.17692 1.18749 1.19674 1.20295 1.21024 1.22058 1.22403 1.22949 1.23922 1.24653 1.25429 1.26651 1.27567 1.29477 1.29933 1.30850 1.31465 1.31618 1.32818 1.33651 1.34456 1.35541 1.36597 1.37152 1.37800 1.38055 1.39212 1.39817 1.40360 1.40707 1.42118 1.43438 1.44395 1.44857 1.45563 1.46639 1.47486 1.48326 1.49500 1.50475 1.50885 1.51429 1.52995 1.53102 1.54260 1.54726 1.54927 1.55576 1.55997 1.56271 1.57141 1.57554 1.58410 1.59633 1.60921 1.61629 1.62781 1.63396 1.64132 1.64585 1.65168 1.65866 1.67033 1.67956 1.68966 1.70097 1.70390 1.71405 1.72300 1.72812 1.72949 1.73166 1.73477 1.74118 1.75190 1.76174 1.76977 1.78115 1.78606 1.79825 1.81847 1.81902 1.82833 1.83032 1.84305 1.85490 1.87402 1.88358 1.89372 1.89748 1.90879 1.91396 1.91889 1.92421 1.94278 1.95097 1.96725 1.97978 1.98342 1.99695 2.00491 2.02125 2.03255 2.04486 2.05032 2.05546 2.06077 2.08273 2.09498 2.10985 2.11687 2.11934 2.12839 2.13340 2.14062 2.17220 2.17935 2.19004 2.20276 2.21145 2.22004 2.23224 2.24136 2.26749 2.28448 2.32081 2.35081 2.37033 2.39447 2.40383 2.41555 2.42280 2.43874 2.44113 2.44652 2.47359 2.49920 2.50467 2.51210 2.52111 2.52731 2.53411 2.54643 2.55810 2.56489 2.58364 2.59108 2.60982 2.63018 2.65115 2.66035 2.68034 2.69641 2.70069 2.70428 2.70727 2.71402 2.73016 2.73217 2.74034 2.74317 2.74705 2.75229 2.76863 2.77328 2.77890 2.79196 2.79712 2.79935 2.80364 2.81888 2.82167 2.83068 2.83210 2.84827 2.85261 2.85508 2.86151 2.87010 2.87626 2.88695 2.90542 2.90816 2.91696 2.95038 2.95773 2.98311 2.99724 3.01397 3.02394 3.03702 3.05766 3.06083 3.07547 3.07928 3.09299 3.10937 3.12200 3.14669 3.15135 3.17057 3.18473 3.21049 3.23854 3.24293 3.24892 3.28082 3.29757 3.33309 3.35788 3.36605 3.37893 3.41094 3.44223 3.45705 3.48764 3.52696 3.55158 3.58331 3.58726 3.60854 3.64664 3.65781 3.67456 3.70966 3.74942 3.75845 3.77083 3.78277 3.78493 3.78900 3.79576 3.80405 3.80764 3.81033 3.81579 3.82772 3.83994 3.86744 3.95359 3.96425 3.98015 3.98374 3.99109 3.99950 4.01036 4.01270 4.02482 4.05790 4.06910 4.10101 4.10548 4.12056 4.12821 4.14142 4.19522 4.30775 4.43355 4.44197 4.50946 4.51628 4.66326 4.83745 4.84092 4.89374 4.91262 4.94329 4.96740 5.01249 5.03375 5.06420 5.08773 5.10990 5.12335 5.17165 5.18868 5.22007 5.26435 5.32661 5.38373 5.41781 5.73451 5.77537 5.85978 6.29512 6.35184 6.35520 6.37487 6.40409 6.50128 6.52579 6.72256 6.77759 8.23242 17.40615 17.44857 17.55932 23.58315 23.62144 23.81521 23.82386 23.87237 23.91368 23.91742 23.92324 23.93756 23.97153 23.99180 24.03837 24.06722 24.16695 35.53994 35.56557 35.68784 35.70382 49.88198 49.91911 49.93110 49.97770 49.99140 66.74782 66.78697 66.81610 189.36398 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S F F F O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.660936 -0.135258 -0.062319 -0.042444 -0.053200 -0.046821 -0.219915 -0.150522 -0.128307 0.216279 0.064129 0.140955 -0.151050 -0.849115 0.402351 0.088372 -0.301888 -0.388603 0.394842 -0.305708 -0.159324 -0.402463 -1.048203 0.200518 0.144801 -0.266437 -0.239248 0.221786 0.205769 0.226737 0.312163 0.176750 0.185415 0.182442 0.189818 0.191785 0.184359 0.186309 0.184717 0.189594 -0.00000 2.7579 3.9370 -7.4758 8.8879 -139.6016 -136.5630 -176.5365 7.7700 7.4143 -4.8535 11.2987 14.3374 -25.6361 7.7700 7.4143 -4.8535 -10.1374 -20.4451 -102.8666 44.7558 -16.7848 9.9565 18.1261 9.2407 -12.9268 10.2743 -5267.0878 -2881.4394 -1902.4063 364.0751 -110.5473 -130.6213 -64.1444 30.3935 -85.0368 -1150.9533 -1369.4905 -778.7464 -0.0550 105.1765 -36.6382 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ11 ALCAMI 2024-09-09T00:00:00.000 0 Wavefunction triafamoneCONF21 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1834.5722956 RMSD=7.093e-10 Dipole=1.4390167,-0.6121026,3.1275925 Quadrupole=12.0201557,4.5465748,-16.5667305,-5.8571127,-2.6013328,-9.4674504 PG=C01 [X(C14H13F3N4O5S1)] 0 0.2798544244 1.8803524341 -0.6367548304 0 3.1530908021 0.9246875943 1.604406767 0 1.4029898119 3.6655816707 0.9436340559 0 2.7360874613 2.843031727 -0.5978311747 0 -1.0282983091 2.409746925 -0.2643572501 0 0.5576821445 1.3950290624 -1.9847669565 0 0.2049308952 -1.9759343088 -2.6260469805 0 -2.3506771256 -2.1853212459 2.3844532252 0 -4.0948886292 0.1019964917 -1.1223004897 0 0.6591208988 0.6606377724 0.4363541612 0 -2.015411552 -0.7115259973 -1.3146712482 0 -1.0370047287 -1.8627001431 0.5198694843 0 -3.2551465052 -1.0326382491 0.6911540971 0 1.7308712131 -0.2307295323 0.1170015856 0 1.5657858633 -1.2710749841 -0.8143904735 0 2.9776250491 -0.0869087322 0.7224256775 0 0.228795724 0.7943214183 1.8495664397 0 1.4856683218 3.2924021973 -0.3537605878 0 2.6455640881 -2.1018926596 -1.1279440416 0 0.2642020396 -1.5330832164 -1.4970113906 0 4.0434697253 -0.9252982731 0.4487302879 0 3.870882974 -1.9388916679 -0.4909083227 0 -1.022476268 -1.3370657377 -0.7086658634 0 -2.1931828421 -1.6927033796 1.1639607269 0 -3.1110772056 -0.5692026089 -0.5450721912 0 -1.2647434007 -2.9432555792 2.9723609234 0 -5.3096087957 0.3371350093 -0.369978223 0 0.8855922641 1.4525410617 2.4169524896 0 0.2466939944 -0.2052980528 2.2790538652 0 -0.7924362379 1.1686142214 1.875996307 0 1.2288182963 4.1211217066 -1.0173423969 0 2.5044910861 -2.8897174786 -1.8571196019 0 4.9878843676 -0.7639466224 0.9542088958 0 4.6968271305 -2.5997872125 -0.7242750104 0 -1.0365552306 -3.8166850882 2.3602749779 0 -1.6376880655 -3.2491613601 3.9475596443 0 -0.3774641801 -2.3193244133 3.0829845539 0 -5.0931784063 0.9188509784 0.5270025022 0 -5.78094548 -0.6093314627 -0.1017145182 0 -5.948038541 0.9027633231 -1.0453136745 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H13F3N4O5S)] 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 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2799,1.8804,-.6368;3.1531,.9247,1.6044;1.403,3.6656,.9436;2.7361,2.843,-.5978;-1.0283,2.4097,-.2644;.5577,1.395,-1.9848;.2049,-1.9759,-2.626;-2.3507,-2.1853,2.3845;-4.0949,.102,-1.1223;.6591,.6606,.4364;-2.0154,-.7115,-1.3147;-1.037,-1.8627,.5199;-3.2551,-1.0326,.6912;1.7309,-.2307,.117;1.5658,-1.2711,-.8144;2.9776,-.0869,.7224;.2288,.7943,1.8496;1.4857,3.2924,-.3538;2.6456,-2.1019,-1.1279;.2642,-1.5331,-1.497;4.0435,-.9253,.4487;3.8709,-1.9389,-.4909;-1.0225,-1.3371,-.7087;-2.1932,-1.6927,1.164;-3.1111,-.5692,-.5451;-1.2647,-2.9433,2.9724;-5.3096,.3371,-.37;.8856,1.4525,2.417;.2467,-.2053,2.2791;-.7924,1.1686,1.876;1.2288,4.1211,-1.0173;2.5045,-2.8897,-1.8571;4.9879,-.7639,.9542;4.6968,-2.5998,-.7243;-1.0366,-3.8167,2.3603;-1.6377,-3.2492,3.9476;-.3775,-2.3193,3.083;-5.0932,.9189,.527;-5.7809,-.6093,-.1017;-5.948,.9028,-1.0453; 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 triafamone CONF21 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 38 39 40 32 19 19 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 707 A 680 A 680 1090 707 104 104 3035.3107661909 40 40 40 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 -0.0547654560 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.767172 0.000000 2.635547 3.318430 0.000000 2.638437 2.950218 2.197693 0.000000 1.459521 4.814737 2.991242 3.803885 0.000000 1.459405 4.454159 3.800722 2.960701 2.550450 0.000000 4.339798 5.916248 6.782674 5.808859 5.131533 3.449503 0.000000 5.707635 6.369622 7.099228 7.749421 5.466218 6.353546 5.628507 0.000000 4.747281 7.787487 6.869781 7.379063 3.932652 4.905323 5.006745 4.535572 0.000000 1.668266 2.766578 3.136935 3.185306 2.529380 2.532084 4.066461 4.577495 5.034093 0.000000 3.527839 6.157242 5.995372 5.977080 3.438008 3.392258 2.871995 3.995998 2.241216 3.478800 0.000000 4.133079 5.148073 6.057644 6.134280 4.343834 4.407837 3.384083 2.303582 3.988409 3.041554 2.376557 0.000000 4.769181 6.762445 6.620819 7.251013 4.209735 5.252788 4.885260 2.239197 2.298082 4.272423 2.379788 2.374551 0.000000 2.670256 2.360100 3.996507 3.312017 3.838042 2.904633 3.591455 5.061700 5.965405 1.430095 4.039243 3.238328 5.082625 0.000000 3.408323 3.632009 5.242874 4.282800 4.536547 3.081260 2.372942 5.138787 5.832955 2.473442 3.659010 2.984089 5.056175 1.406081 0.000000 3.604921 1.353516 4.075487 3.222727 4.822287 3.921882 4.740097 5.962925 7.311576 2.452779 5.428658 4.394510 6.304191 1.393419 2.399446 0.000000 2.713644 2.937448 3.231653 4.058754 2.942543 3.895013 5.263649 3.977192 5.292027 1.483314 4.161303 3.229568 4.100921 2.511721 3.626303 3.098883 0.000000 1.878286 3.495825 1.352528 1.350945 2.665915 2.668589 5.878686 7.226397 6.473945 2.869433 5.404845 5.805359 6.501780 3.562892 4.587366 3.847578 3.560167 0.000000 4.657910 4.108955 6.252934 4.974082 5.882001 4.161954 2.866508 6.107890 7.091605 3.744938 4.867513 4.041512 6.266643 2.426480 1.398032 2.755774 4.805663 5.571637 0.000000 3.520203 4.899501 5.854887 5.105793 4.328499 2.982931 1.214229 4.725333 4.670714 2.950640 2.429988 2.422725 4.174246 2.540134 1.492897 3.792095 4.076475 5.107280 2.476013 0.000000 4.818169 2.356016 5.319139 4.123694 6.111780 4.843196 5.029162 6.798514 8.352027 3.737534 6.313899 5.166721 7.303430 2.437331 2.802490 1.383413 4.412615 4.997533 2.413383 4.293970 0.000000 5.244367 3.620174 6.289557 4.915891 6.554690 4.931931 4.242569 6.858297 8.247266 4.234712 6.069059 5.011471 7.280032 2.804821 2.421589 2.387453 5.119871 5.751043 1.390608 3.766307 1.392867 0.000000 3.471745 5.282158 5.799954 5.622482 3.773069 3.404361 2.364536 3.471461 3.417852 2.851256 1.320781 1.336339 2.652732 3.080037 2.591261 4.428513 3.557112 5.277189 3.770315 1.521661 5.212766 4.935036 0.000000 4.703745 5.968867 6.456951 6.926363 4.497460 5.197676 4.493921 1.325548 3.473388 3.768722 2.671690 1.334354 1.336787 4.316444 4.268664 5.432383 3.538549 6.378770 5.369705 3.625602 6.324263 6.290635 2.236909 0.000000 4.184154 6.789092 6.366038 6.770189 3.645670 4.403490 4.159959 3.431059 1.323475 4.085352 1.346485 2.666273 1.328075 4.898711 4.736898 6.237905 4.329924 6.006552 5.985633 3.636999 7.232011 7.115248 2.231285 2.241780 0.000000 6.219220 6.029058 7.410078 7.888855 6.259943 6.834842 5.868375 1.448914 5.835198 4.808392 4.891090 2.689643 3.579954 4.948190 5.014735 5.587362 4.178613 7.583619 5.728080 4.929660 6.214337 6.275160 4.023493 2.386670 4.627895 0.000000 5.804721 8.709805 7.606781 8.429986 4.757783 6.176713 6.391423 4.764972 1.448041 6.031630 3.583835 4.887356 2.687582 7.080111 7.074948 8.369672 5.984089 7.410105 8.355127 5.986258 9.473336 9.459194 4.614885 4.023099 2.384459 6.188144 0.000000 3.142462 2.465849 2.708490 3.800884 3.430545 4.414291 6.135926 4.869141 6.257433 2.145034 5.198464 4.276228 5.128373 2.972822 4.280459 3.101278 1.089294 3.379650 5.319567 4.961773 4.415904 5.373028 4.603490 4.576178 5.369768 4.924982 6.884158 0.000000 3.585105 3.190479 4.254888 4.875024 3.864325 4.564858 5.215066 3.267711 5.523856 2.077374 4.276476 2.736712 3.933040 2.622575 3.527787 3.145646 1.088126 4.549800 4.578131 4.002748 4.275978 4.879834 3.437755 3.067378 4.402584 3.203362 6.179329 1.782032 0.000000 2.823171 3.962379 3.453121 4.623200 2.485388 4.096288 5.581337 3.733032 4.586246 2.106568 3.900122 3.329829 3.509174 3.379246 4.330297 4.137684 1.087984 3.830411 5.616023 4.448914 5.459629 6.083204 3.607191 3.264387 3.775934 4.281654 5.112789 1.785785 1.769147 0.000000 2.463012 4.559998 2.020713 2.020239 2.930933 2.969497 6.388299 8.009758 6.671300 3.796411 5.828200 6.580509 7.041743 4.525196 5.406526 4.877770 4.504088 1.092286 6.383205 5.755919 5.961375 6.631847 5.912311 7.090045 6.407564 8.487698 7.582128 4.362741 5.527088 4.601541 0.000000 5.402950 5.191583 7.213146 5.873998 6.565197 4.708016 2.591182 6.485351 7.283002 4.611988 5.046612 4.387144 6.566267 3.400862 2.142068 3.838443 5.700040 6.443345 1.082713 2.643677 3.397697 2.153516 4.021091 5.712085 6.216178 6.126490 8.583957 6.304263 5.423254 6.424635 7.175265 0.000000 5.629301 2.576958 5.698447 4.526556 6.910260 5.738070 6.096211 7.610545 9.357271 4.586481 7.361842 6.139642 8.251603 3.404904 3.885342 2.133834 5.087120 5.516364 3.407627 5.377102 1.083265 2.171762 6.262432 7.243915 8.238868 6.922260 10.440508 4.886843 4.954411 6.164137 6.471591 4.311579 0.000000 6.291976 4.497533 7.272285 5.786602 7.621287 5.888966 4.917628 7.713838 9.206103 5.317942 6.997732 5.913376 8.227593 3.888068 3.402501 3.370928 6.173163 6.720619 2.149076 4.624191 2.146330 1.083248 5.857059 7.201422 8.069619 7.023063 10.434548 6.388598 5.878541 7.148026 7.568592 2.484700 2.504463 0.000000 6.570492 6.372212 7.996410 8.205794 6.757013 6.970147 5.458302 2.094958 6.069415 5.159768 4.909725 2.684241 3.931797 5.054701 4.830198 5.719041 4.808671 8.016653 5.354081 4.667490 6.149860 5.978152 3.945517 2.698194 4.826057 1.090687 6.554959 5.609154 3.833463 5.014711 8.919024 5.584326 6.898558 6.623214 0.000000 7.141766 6.772218 8.129143 8.769567 7.080596 7.847334 6.944685 2.020745 6.555271 5.735017 5.854344 3.745952 4.258324 5.927166 6.070522 6.457743 4.922915 8.429043 6.739674 6.017098 7.065246 7.194523 5.070999 3.237215 5.434776 1.087970 6.707135 5.551190 3.949672 4.952026 9.337461 7.140108 7.683401 7.897709 1.789669 0.000000 5.648523 5.017432 6.600450 7.063464 5.830300 6.352403 5.748925 2.097492 6.112811 4.118171 4.960571 2.685714 3.956952 4.195755 4.479350 4.670390 3.403478 6.839149 5.188246 4.691084 5.331722 5.564701 3.969570 2.715169 4.868096 1.090317 6.580713 4.033098 2.346271 3.714127 7.802062 5.747664 5.978114 6.349986 1.788519 1.788925 0.000000 5.581066 8.316357 7.065289 8.140339 4.401394 6.202254 6.811128 4.539529 2.093809 5.758805 3.939865 4.918295 2.685818 6.932336 7.137010 8.135577 5.485261 7.049164 8.470648 6.229778 9.321231 9.463468 4.815252 3.954226 2.700439 5.962597 1.090784 6.293047 5.731285 4.514261 7.253081 8.826880 10.229474 10.478107 6.499414 6.404136 6.265524 0.000000 6.574047 9.223940 8.424759 9.203521 5.632845 6.909526 6.638567 4.520123 2.095321 6.586106 3.957392 4.945935 2.680949 7.524531 7.410821 8.812757 6.472614 8.251711 8.618988 6.272478 9.844895 9.750743 4.851909 3.955713 2.706727 5.940810 1.090836 7.418742 6.493361 5.653110 8.506018 8.770979 10.821579 10.683315 6.233598 6.366467 6.501076 1.789874 0.000000 6.317377 9.479032 8.101031 8.909485 5.204300 6.591608 6.974572 5.851545 2.020227 6.775583 4.259582 5.849431 3.743363 7.848658 7.825373 9.152695 6.822417 7.838917 9.104108 6.687998 10.266655 10.236874 5.421377 5.071122 3.235008 7.270958 1.087937 7.680368 7.117157 5.931691 7.865487 9.299849 11.241460 11.210892 7.615372 7.793997 7.645652 1.789755 1.790176 0.000000 C14H13F3N4O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8084,-1.7807,.31;3.1923,.3608,-1.6706;2.3529,-2.8471,-1.5403;3.4365,-1.9495,.1479;-.2974,-2.6004,-.1753;.9772,-1.4787,1.7279;-.3321,1.4693,2.9503;-3.0077,1.7854,-1.9915;-3.8767,-1.4932,1.0197;.7735,-.3353,-.5221;-2.1245,-.1465,1.3931;-1.5935,1.5455,-.189;-3.4725,.1386,-.5473;1.5449,.7635,-.0292;1.1125,1.5282,1.0687;2.7568,1.1041,-.6266;.3531,-.3409,-1.9446;2.3666,-2.6994,-.1959;1.9093,2.5734,1.5453;-.1839,1.2687,1.7619;3.5366,2.1593,-.1881;3.1053,2.8952,.913;-1.382,.8412,.9268;-2.6697,1.1559,-.875;-3.1554,-.4703,.5896;-2.2148,2.9219,-2.4147;-4.9933,-1.9424,.2145;1.1548,-.6648,-2.6071;.0603,.6781,-2.1895;-.5125,-.9905,-2.0566;2.3889,-3.6697,.305;1.5674,3.1436,2.3998;4.4685,2.3763,-.6961;3.707,3.7197,1.2757;-2.2335,3.7024,-1.6531;-2.695,3.2692,-3.3271;-1.1873,2.6185,-2.6173;-4.646,-2.2673,-.7672;-5.7319,-1.1466,.1094;-5.4126,-2.7809,.7664; 0.2562109 0.1604008 0.1346230 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= 680 RedAO= T EigKep= 1.43D-06 NBF= 680 NBsUse= 678 1.00D-06 EigRej= 5.56D-07 NBFU= 678 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= 702 698 698 702 702 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1834.57229563237 -1834.57229563237 -0.000000000002 -1834.57229563 2 1.828884052532e+03 -1.038792653707e+04 3.689206023650e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414564777 LenY= 1414064221 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.6468 339.98 0.0096 0.000 97 105 0.12907 98 105 -0.12730 101 105 0.15889 102 105 -0.32071 103 105 0.55533 -1834.43827926 2 Singlet-A 3.9935 310.47 0.0366 0.000 104 105 0.69701 3 Singlet-A 4.3248 286.68 0.0918 0.000 99 105 0.13002 100 105 -0.25806 101 105 -0.10556 102 105 0.52807 103 105 0.30318 4 Singlet-A 4.5251 273.99 0.0629 0.000 97 105 -0.13802 98 105 0.14857 99 105 -0.18230 100 105 0.46915 101 105 0.30270 102 105 0.19691 103 105 0.20137 5 Singlet-A 4.5775 270.86 0.0177 0.000 98 105 0.23197 100 105 -0.35684 101 105 0.51894 103 105 -0.15336 6 Singlet-A 4.6597 266.08 0.0109 0.000 97 105 -0.23996 98 105 0.44738 99 105 -0.18496 101 105 -0.28835 102 105 -0.23047 103 105 0.12574 103 106 -0.14662 7 Singlet-A 4.9175 252.13 0.0123 0.000 97 105 -0.32166 99 105 0.55966 100 105 0.13292 103 107 0.11029 104 106 -0.11751 8 Singlet-A 5.0083 247.56 0.0632 0.000 99 105 0.11159 103 106 0.14806 103 107 -0.14736 104 106 0.63216 9 Singlet-A 5.0756 244.27 0.0096 0.000 97 105 -0.14382 99 105 -0.15034 102 106 -0.22338 103 106 0.58438 104 106 -0.13153 10 Singlet-A 5.1469 240.89 0.0168 0.000 97 105 0.49031 98 105 0.41062 99 105 0.20460 100 105 0.14644 PT43175.900S Mon Sep 9 12:51:30 2024 -89.09567 -24.73224 -24.73206 -24.71288 -19.18668 -19.18409 -19.15379 -19.15369 -19.14676 -14.38870 -14.33466 -14.33441 -14.33333 -10.38626 -10.32762 -10.32543 -10.29616 -10.28463 -10.28182 -10.25419 -10.22599 -10.22277 -10.21742 -10.21311 -10.20318 -10.20038 -10.19898 -8.15784 -6.12055 -6.12030 -6.11865 -1.30542 -1.25271 -1.24663 -1.15677 -1.12480 -1.11151 -1.08155 -1.04855 -1.02409 -0.98130 -0.92648 -0.91385 -0.88766 -0.79993 -0.78273 -0.77058 -0.75521 -0.74810 -0.72714 -0.71809 -0.68013 -0.65806 -0.64478 -0.63029 -0.60841 -0.59984 -0.59605 -0.59430 -0.58337 -0.56393 -0.54919 -0.54298 -0.52913 -0.52179 -0.51927 -0.51601 -0.49619 -0.49503 -0.48876 -0.48559 -0.48096 -0.47637 -0.47142 -0.46803 -0.44959 -0.44924 -0.44818 -0.44497 -0.43862 -0.43360 -0.42854 -0.42315 -0.41801 -0.40795 -0.39893 -0.39219 -0.38616 -0.38373 -0.37916 -0.37293 -0.36847 -0.36415 -0.36272 -0.34681 -0.33458 -0.31356 -0.30596 -0.30231 -0.30180 -0.29376 -0.28506 -0.27544 -0.26963 -0.09642 -0.05782 -0.04197 -0.03187 -0.00069 0.00327 0.00927 0.01129 0.01340 0.02151 0.02240 0.02433 0.03133 0.03252 0.03759 0.03911 0.04320 0.05034 0.05220 0.05567 0.06072 0.06188 0.06357 0.06672 0.07229 0.07588 0.07774 0.08227 0.08942 0.09261 0.09686 0.09829 0.09983 0.10217 0.10658 0.11029 0.11289 0.11793 0.12185 0.12542 0.12629 0.12928 0.13144 0.13230 0.14161 0.14369 0.14593 0.15109 0.15249 0.15394 0.15750 0.16046 0.16258 0.16562 0.16811 0.17161 0.17465 0.17657 0.17965 0.18230 0.18364 0.18601 0.19130 0.19312 0.19899 0.19941 0.20198 0.20359 0.20792 0.21356 0.21641 0.21729 0.22031 0.22353 0.22711 0.22945 0.23402 0.23452 0.23592 0.24126 0.24198 0.24872 0.25191 0.25267 0.25704 0.25945 0.26532 0.26939 0.27051 0.27535 0.27756 0.27968 0.28282 0.28716 0.28802 0.29072 0.29262 0.29754 0.30179 0.30200 0.30338 0.30724 0.31391 0.31548 0.31687 0.31951 0.32151 0.32291 0.32827 0.33026 0.33206 0.33578 0.34242 0.34363 0.34688 0.35169 0.35611 0.36029 0.36350 0.36506 0.37136 0.37369 0.38005 0.38439 0.38691 0.39220 0.39438 0.39871 0.40171 0.40368 0.40898 0.41304 0.41505 0.41578 0.42199 0.42705 0.42972 0.43648 0.43745 0.44194 0.45022 0.45224 0.46045 0.46223 0.46660 0.46887 0.47278 0.47716 0.48185 0.48968 0.49747 0.50292 0.51107 0.51997 0.53044 0.53129 0.53903 0.54622 0.55439 0.55612 0.56343 0.56617 0.57656 0.57734 0.58809 0.59382 0.59829 0.60494 0.61099 0.62119 0.62205 0.63029 0.63300 0.64060 0.64287 0.65404 0.65731 0.66494 0.66946 0.67037 0.67878 0.68848 0.69184 0.70031 0.71035 0.71141 0.71304 0.71872 0.72559 0.73295 0.73826 0.74348 0.74968 0.75400 0.76129 0.76684 0.77687 0.78088 0.78469 0.79399 0.80557 0.80893 0.81624 0.82069 0.82298 0.83182 0.83455 0.84991 0.85888 0.86921 0.87486 0.89526 0.90664 0.91002 0.91646 0.92033 0.92701 0.93186 0.94412 0.94880 0.95852 0.97306 0.97705 0.97955 0.98748 0.99426 0.99574 1.00480 1.01871 1.02886 1.03206 1.03808 1.04195 1.05264 1.05574 1.06235 1.07164 1.07391 1.07794 1.08559 1.09804 1.10521 1.11042 1.11688 1.12232 1.13238 1.14054 1.15024 1.16521 1.16919 1.17692 1.18749 1.19674 1.20295 1.21024 1.22058 1.22403 1.22949 1.23922 1.24653 1.25429 1.26651 1.27567 1.29477 1.29933 1.30850 1.31465 1.31618 1.32818 1.33651 1.34456 1.35541 1.36597 1.37152 1.37800 1.38055 1.39212 1.39817 1.40360 1.40707 1.42118 1.43438 1.44395 1.44857 1.45563 1.46639 1.47486 1.48326 1.49500 1.50475 1.50885 1.51429 1.52995 1.53102 1.54260 1.54726 1.54927 1.55576 1.55997 1.56271 1.57141 1.57554 1.58410 1.59633 1.60921 1.61629 1.62781 1.63396 1.64132 1.64585 1.65168 1.65866 1.67033 1.67956 1.68966 1.70097 1.70390 1.71405 1.72300 1.72812 1.72949 1.73166 1.73477 1.74118 1.75190 1.76174 1.76977 1.78115 1.78606 1.79825 1.81847 1.81902 1.82833 1.83032 1.84305 1.85490 1.87402 1.88358 1.89372 1.89748 1.90879 1.91396 1.91889 1.92421 1.94278 1.95097 1.96725 1.97978 1.98342 1.99695 2.00491 2.02125 2.03255 2.04486 2.05032 2.05546 2.06077 2.08273 2.09498 2.10985 2.11687 2.11934 2.12839 2.13340 2.14062 2.17220 2.17935 2.19004 2.20276 2.21145 2.22004 2.23224 2.24136 2.26749 2.28448 2.32081 2.35081 2.37033 2.39447 2.40383 2.41555 2.42280 2.43874 2.44113 2.44652 2.47359 2.49920 2.50467 2.51210 2.52111 2.52731 2.53411 2.54643 2.55810 2.56489 2.58364 2.59108 2.60982 2.63018 2.65115 2.66035 2.68034 2.69641 2.70069 2.70428 2.70727 2.71402 2.73016 2.73217 2.74034 2.74317 2.74705 2.75229 2.76863 2.77328 2.77890 2.79196 2.79712 2.79935 2.80364 2.81888 2.82167 2.83068 2.83210 2.84827 2.85261 2.85508 2.86151 2.87010 2.87626 2.88695 2.90542 2.90816 2.91696 2.95038 2.95773 2.98311 2.99724 3.01397 3.02394 3.03702 3.05766 3.06083 3.07547 3.07928 3.09299 3.10937 3.12200 3.14669 3.15135 3.17057 3.18473 3.21049 3.23854 3.24293 3.24892 3.28082 3.29757 3.33309 3.35788 3.36605 3.37893 3.41094 3.44223 3.45705 3.48764 3.52696 3.55158 3.58331 3.58726 3.60854 3.64664 3.65781 3.67456 3.70966 3.74942 3.75845 3.77083 3.78277 3.78493 3.78900 3.79576 3.80405 3.80764 3.81033 3.81579 3.82772 3.83994 3.86744 3.95359 3.96425 3.98015 3.98374 3.99109 3.99950 4.01036 4.01270 4.02482 4.05790 4.06910 4.10101 4.10548 4.12056 4.12821 4.14142 4.19522 4.30775 4.43355 4.44197 4.50946 4.51628 4.66326 4.83745 4.84092 4.89374 4.91262 4.94329 4.96740 5.01249 5.03375 5.06420 5.08773 5.10990 5.12335 5.17165 5.18868 5.22007 5.26435 5.32661 5.38373 5.41781 5.73451 5.77537 5.85978 6.29512 6.35184 6.35520 6.37487 6.40409 6.50128 6.52579 6.72256 6.77759 8.23242 17.40615 17.44857 17.55932 23.58315 23.62144 23.81521 23.82386 23.87237 23.91368 23.91742 23.92324 23.93756 23.97153 23.99180 24.03837 24.06722 24.16695 35.53994 35.56557 35.68784 35.70382 49.88198 49.91911 49.93110 49.97770 49.99140 66.74782 66.78697 66.81610 189.36398 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S F F F O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.660936 -0.135258 -0.062319 -0.042444 -0.053200 -0.046821 -0.219915 -0.150522 -0.128307 0.216279 0.064129 0.140955 -0.151050 -0.849115 0.402352 0.088372 -0.301888 -0.388603 0.394842 -0.305708 -0.159324 -0.402463 -1.048203 0.200518 0.144801 -0.266437 -0.239248 0.221786 0.205769 0.226737 0.312163 0.176750 0.185415 0.182442 0.189818 0.191785 0.184359 0.186309 0.184717 0.189594 -0.00000 2.7579 3.9370 -7.4758 8.8879 -139.6016 -136.5630 -176.5365 7.7700 7.4143 -4.8535 11.2987 14.3374 -25.6361 7.7700 7.4143 -4.8535 -10.1374 -20.4451 -102.8666 44.7558 -16.7848 9.9565 18.1261 9.2407 -12.9268 10.2743 -5267.0878 -2881.4394 -1902.4063 364.0751 -110.5473 -130.6213 -64.1444 30.3935 -85.0368 -1150.9533 -1369.4905 -778.7464 -0.0550 105.1765 -36.6382 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ11 ALCAMI 2024-09-09T00:00:00.000 0 Electronic spectrum triafamone CONF21 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1834.5722956 RMSD=7.345e-10 PG=C01 [X(C14H13F3N4O5S1)] 0 0.2798544244 1.8803524341 -0.6367548304 0 3.1530908021 0.9246875943 1.604406767 0 1.4029898119 3.6655816707 0.9436340559 0 2.7360874613 2.843031727 -0.5978311747 0 -1.0282983091 2.409746925 -0.2643572501 0 0.5576821445 1.3950290624 -1.9847669565 0 0.2049308952 -1.9759343088 -2.6260469805 0 -2.3506771256 -2.1853212459 2.3844532252 0 -4.0948886292 0.1019964917 -1.1223004897 0 0.6591208988 0.6606377724 0.4363541612 0 -2.015411552 -0.7115259973 -1.3146712482 0 -1.0370047287 -1.8627001431 0.5198694843 0 -3.2551465052 -1.0326382491 0.6911540971 0 1.7308712131 -0.2307295323 0.1170015856 0 1.5657858633 -1.2710749841 -0.8143904735 0 2.9776250491 -0.0869087322 0.7224256775 0 0.228795724 0.7943214183 1.8495664397 0 1.4856683218 3.2924021973 -0.3537605878 0 2.6455640881 -2.1018926596 -1.1279440416 0 0.2642020396 -1.5330832164 -1.4970113906 0 4.0434697253 -0.9252982731 0.4487302879 0 3.870882974 -1.9388916679 -0.4909083227 0 -1.022476268 -1.3370657377 -0.7086658634 0 -2.1931828421 -1.6927033796 1.1639607269 0 -3.1110772056 -0.5692026089 -0.5450721912 0 -1.2647434007 -2.9432555792 2.9723609234 0 -5.3096087957 0.3371350093 -0.369978223 0 0.8855922641 1.4525410617 2.4169524896 0 0.2466939944 -0.2052980528 2.2790538652 0 -0.7924362379 1.1686142214 1.875996307 0 1.2288182963 4.1211217066 -1.0173423969 0 2.5044910861 -2.8897174786 -1.8571196019 0 4.9878843676 -0.7639466224 0.9542088958 0 4.6968271305 -2.5997872125 -0.7242750104 0 -1.0365552306 -3.8166850882 2.3602749779 0 -1.6376880655 -3.2491613601 3.9475596443 0 -0.3774641801 -2.3193244133 3.0829845539 0 -5.0931784063 0.9188509784 0.5270025022 0 -5.78094548 -0.6093314627 -0.1017145182 0 -5.948038541 0.9027633231 -1.0453136745 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H13F3N4O5S)] 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 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2799,1.8804,-.6368;3.1531,.9247,1.6044;1.403,3.6656,.9436;2.7361,2.843,-.5978;-1.0283,2.4097,-.2644;.5577,1.395,-1.9848;.2049,-1.9759,-2.626;-2.3507,-2.1853,2.3845;-4.0949,.102,-1.1223;.6591,.6606,.4364;-2.0154,-.7115,-1.3147;-1.037,-1.8627,.5199;-3.2551,-1.0326,.6912;1.7309,-.2307,.117;1.5658,-1.2711,-.8144;2.9776,-.0869,.7224;.2288,.7943,1.8496;1.4857,3.2924,-.3538;2.6456,-2.1019,-1.1279;.2642,-1.5331,-1.497;4.0435,-.9253,.4487;3.8709,-1.9389,-.4909;-1.0225,-1.3371,-.7087;-2.1932,-1.6927,1.164;-3.1111,-.5692,-.5451;-1.2647,-2.9433,2.9724;-5.3096,.3371,-.37;.8856,1.4525,2.417;.2467,-.2053,2.2791;-.7924,1.1686,1.876;1.2288,4.1211,-1.0173;2.5045,-2.8897,-1.8571;4.9879,-.7639,.9542;4.6968,-2.5998,-.7243;-1.0366,-3.8167,2.3603;-1.6377,-3.2492,3.9476;-.3775,-2.3193,3.083;-5.0932,.9189,.527;-5.7809,-.6093,-.1017;-5.948,.9028,-1.0453; 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 triafamone CONF21 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 38 39 40 32 19 19 19 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1340 A 1178 A 1178 1723 1340 104 104 3035.3107661909 40 40 40 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 -0.0547654560 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.767172 0.000000 2.635547 3.318430 0.000000 2.638437 2.950218 2.197693 0.000000 1.459521 4.814737 2.991242 3.803885 0.000000 1.459405 4.454159 3.800722 2.960701 2.550450 0.000000 4.339798 5.916248 6.782674 5.808859 5.131533 3.449503 0.000000 5.707635 6.369622 7.099228 7.749421 5.466218 6.353546 5.628507 0.000000 4.747281 7.787487 6.869781 7.379063 3.932652 4.905323 5.006745 4.535572 0.000000 1.668266 2.766578 3.136935 3.185306 2.529380 2.532084 4.066461 4.577495 5.034093 0.000000 3.527839 6.157242 5.995372 5.977080 3.438008 3.392258 2.871995 3.995998 2.241216 3.478800 0.000000 4.133079 5.148073 6.057644 6.134280 4.343834 4.407837 3.384083 2.303582 3.988409 3.041554 2.376557 0.000000 4.769181 6.762445 6.620819 7.251013 4.209735 5.252788 4.885260 2.239197 2.298082 4.272423 2.379788 2.374551 0.000000 2.670256 2.360100 3.996507 3.312017 3.838042 2.904633 3.591455 5.061700 5.965405 1.430095 4.039243 3.238328 5.082625 0.000000 3.408323 3.632009 5.242874 4.282800 4.536547 3.081260 2.372942 5.138787 5.832955 2.473442 3.659010 2.984089 5.056175 1.406081 0.000000 3.604921 1.353516 4.075487 3.222727 4.822287 3.921882 4.740097 5.962925 7.311576 2.452779 5.428658 4.394510 6.304191 1.393419 2.399446 0.000000 2.713644 2.937448 3.231653 4.058754 2.942543 3.895013 5.263649 3.977192 5.292027 1.483314 4.161303 3.229568 4.100921 2.511721 3.626303 3.098883 0.000000 1.878286 3.495825 1.352528 1.350945 2.665915 2.668589 5.878686 7.226397 6.473945 2.869433 5.404845 5.805359 6.501780 3.562892 4.587366 3.847578 3.560167 0.000000 4.657910 4.108955 6.252934 4.974082 5.882001 4.161954 2.866508 6.107890 7.091605 3.744938 4.867513 4.041512 6.266643 2.426480 1.398032 2.755774 4.805663 5.571637 0.000000 3.520203 4.899501 5.854887 5.105793 4.328499 2.982931 1.214229 4.725333 4.670714 2.950640 2.429988 2.422725 4.174246 2.540134 1.492897 3.792095 4.076475 5.107280 2.476013 0.000000 4.818169 2.356016 5.319139 4.123694 6.111780 4.843196 5.029162 6.798514 8.352027 3.737534 6.313899 5.166721 7.303430 2.437331 2.802490 1.383413 4.412615 4.997533 2.413383 4.293970 0.000000 5.244367 3.620174 6.289557 4.915891 6.554690 4.931931 4.242569 6.858297 8.247266 4.234712 6.069059 5.011471 7.280032 2.804821 2.421589 2.387453 5.119871 5.751043 1.390608 3.766307 1.392867 0.000000 3.471745 5.282158 5.799954 5.622482 3.773069 3.404361 2.364536 3.471461 3.417852 2.851256 1.320781 1.336339 2.652732 3.080037 2.591261 4.428513 3.557112 5.277189 3.770315 1.521661 5.212766 4.935036 0.000000 4.703745 5.968867 6.456951 6.926363 4.497460 5.197676 4.493921 1.325548 3.473388 3.768722 2.671690 1.334354 1.336787 4.316444 4.268664 5.432383 3.538549 6.378770 5.369705 3.625602 6.324263 6.290635 2.236909 0.000000 4.184154 6.789092 6.366038 6.770189 3.645670 4.403490 4.159959 3.431059 1.323475 4.085352 1.346485 2.666273 1.328075 4.898711 4.736898 6.237905 4.329924 6.006552 5.985633 3.636999 7.232011 7.115248 2.231285 2.241780 0.000000 6.219220 6.029058 7.410078 7.888855 6.259943 6.834842 5.868375 1.448914 5.835198 4.808392 4.891090 2.689643 3.579954 4.948190 5.014735 5.587362 4.178613 7.583619 5.728080 4.929660 6.214337 6.275160 4.023493 2.386670 4.627895 0.000000 5.804721 8.709805 7.606781 8.429986 4.757783 6.176713 6.391423 4.764972 1.448041 6.031630 3.583835 4.887356 2.687582 7.080111 7.074948 8.369672 5.984089 7.410105 8.355127 5.986258 9.473336 9.459194 4.614885 4.023099 2.384459 6.188144 0.000000 3.142462 2.465849 2.708490 3.800884 3.430545 4.414291 6.135926 4.869141 6.257433 2.145034 5.198464 4.276228 5.128373 2.972822 4.280459 3.101278 1.089294 3.379650 5.319567 4.961773 4.415904 5.373028 4.603490 4.576178 5.369768 4.924982 6.884158 0.000000 3.585105 3.190479 4.254888 4.875024 3.864325 4.564858 5.215066 3.267711 5.523856 2.077374 4.276476 2.736712 3.933040 2.622575 3.527787 3.145646 1.088126 4.549800 4.578131 4.002748 4.275978 4.879834 3.437755 3.067378 4.402584 3.203362 6.179329 1.782032 0.000000 2.823171 3.962379 3.453121 4.623200 2.485388 4.096288 5.581337 3.733032 4.586246 2.106568 3.900122 3.329829 3.509174 3.379246 4.330297 4.137684 1.087984 3.830411 5.616023 4.448914 5.459629 6.083204 3.607191 3.264387 3.775934 4.281654 5.112789 1.785785 1.769147 0.000000 2.463012 4.559998 2.020713 2.020239 2.930933 2.969497 6.388299 8.009758 6.671300 3.796411 5.828200 6.580509 7.041743 4.525196 5.406526 4.877770 4.504088 1.092286 6.383205 5.755919 5.961375 6.631847 5.912311 7.090045 6.407564 8.487698 7.582128 4.362741 5.527088 4.601541 0.000000 5.402950 5.191583 7.213146 5.873998 6.565197 4.708016 2.591182 6.485351 7.283002 4.611988 5.046612 4.387144 6.566267 3.400862 2.142068 3.838443 5.700040 6.443345 1.082713 2.643677 3.397697 2.153516 4.021091 5.712085 6.216178 6.126490 8.583957 6.304263 5.423254 6.424635 7.175265 0.000000 5.629301 2.576958 5.698447 4.526556 6.910260 5.738070 6.096211 7.610545 9.357271 4.586481 7.361842 6.139642 8.251603 3.404904 3.885342 2.133834 5.087120 5.516364 3.407627 5.377102 1.083265 2.171762 6.262432 7.243915 8.238868 6.922260 10.440508 4.886843 4.954411 6.164137 6.471591 4.311579 0.000000 6.291976 4.497533 7.272285 5.786602 7.621287 5.888966 4.917628 7.713838 9.206103 5.317942 6.997732 5.913376 8.227593 3.888068 3.402501 3.370928 6.173163 6.720619 2.149076 4.624191 2.146330 1.083248 5.857059 7.201422 8.069619 7.023063 10.434548 6.388598 5.878541 7.148026 7.568592 2.484700 2.504463 0.000000 6.570492 6.372212 7.996410 8.205794 6.757013 6.970147 5.458302 2.094958 6.069415 5.159768 4.909725 2.684241 3.931797 5.054701 4.830198 5.719041 4.808671 8.016653 5.354081 4.667490 6.149860 5.978152 3.945517 2.698194 4.826057 1.090687 6.554959 5.609154 3.833463 5.014711 8.919024 5.584326 6.898558 6.623214 0.000000 7.141766 6.772218 8.129143 8.769567 7.080596 7.847334 6.944685 2.020745 6.555271 5.735017 5.854344 3.745952 4.258324 5.927166 6.070522 6.457743 4.922915 8.429043 6.739674 6.017098 7.065246 7.194523 5.070999 3.237215 5.434776 1.087970 6.707135 5.551190 3.949672 4.952026 9.337461 7.140108 7.683401 7.897709 1.789669 0.000000 5.648523 5.017432 6.600450 7.063464 5.830300 6.352403 5.748925 2.097492 6.112811 4.118171 4.960571 2.685714 3.956952 4.195755 4.479350 4.670390 3.403478 6.839149 5.188246 4.691084 5.331722 5.564701 3.969570 2.715169 4.868096 1.090317 6.580713 4.033098 2.346271 3.714127 7.802062 5.747664 5.978114 6.349986 1.788519 1.788925 0.000000 5.581066 8.316357 7.065289 8.140339 4.401394 6.202254 6.811128 4.539529 2.093809 5.758805 3.939865 4.918295 2.685818 6.932336 7.137010 8.135577 5.485261 7.049164 8.470648 6.229778 9.321231 9.463468 4.815252 3.954226 2.700439 5.962597 1.090784 6.293047 5.731285 4.514261 7.253081 8.826880 10.229474 10.478107 6.499414 6.404136 6.265524 0.000000 6.574047 9.223940 8.424759 9.203521 5.632845 6.909526 6.638567 4.520123 2.095321 6.586106 3.957392 4.945935 2.680949 7.524531 7.410821 8.812757 6.472614 8.251711 8.618988 6.272478 9.844895 9.750743 4.851909 3.955713 2.706727 5.940810 1.090836 7.418742 6.493361 5.653110 8.506018 8.770979 10.821579 10.683315 6.233598 6.366467 6.501076 1.789874 0.000000 6.317377 9.479032 8.101031 8.909485 5.204300 6.591608 6.974572 5.851545 2.020227 6.775583 4.259582 5.849431 3.743363 7.848658 7.825373 9.152695 6.822417 7.838917 9.104108 6.687998 10.266655 10.236874 5.421377 5.071122 3.235008 7.270958 1.087937 7.680368 7.117157 5.931691 7.865487 9.299849 11.241460 11.210892 7.615372 7.793997 7.645652 1.789755 1.790176 0.000000 C14H13F3N4O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.2338095999998 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;2;3;4;10;11;12;13;5;6;7;8;9;1;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0F0F0F0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8084,-1.7807,.31;3.1923,.3608,-1.6706;2.3529,-2.8471,-1.5403;3.4365,-1.9495,.1479;-.2974,-2.6004,-.1753;.9772,-1.4787,1.7279;-.3321,1.4693,2.9503;-3.0077,1.7854,-1.9915;-3.8767,-1.4932,1.0197;.7735,-.3353,-.5221;-2.1245,-.1465,1.3931;-1.5935,1.5455,-.189;-3.4725,.1386,-.5473;1.5449,.7635,-.0292;1.1125,1.5282,1.0687;2.7568,1.1041,-.6266;.3531,-.3409,-1.9446;2.3666,-2.6994,-.1959;1.9093,2.5734,1.5453;-.1839,1.2687,1.7619;3.5366,2.1593,-.1881;3.1053,2.8952,.913;-1.382,.8412,.9268;-2.6697,1.1559,-.875;-3.1554,-.4703,.5896;-2.2148,2.9219,-2.4147;-4.9933,-1.9424,.2145;1.1548,-.6648,-2.6071;.0603,.6781,-2.1895;-.5125,-.9905,-2.0566;2.3889,-3.6697,.305;1.5674,3.1436,2.3998;4.4685,2.3763,-.6961;3.707,3.7197,1.2757;-2.2335,3.7024,-1.6531;-2.695,3.2692,-3.3271;-1.1873,2.6185,-2.6173;-4.646,-2.2673,-.7672;-5.7319,-1.1466,.1094;-5.4126,-2.7809,.7664; 0.2562109 0.1604008 0.1346230 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= 1178 RedAO= T EigKep= 1.10D-06 NBF= 1178 NBsUse= 1174 1.00D-06 EigRej= 8.06D-07 NBFU= 1174 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= 1311 1302 1302 1305 1311 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1834.57596349529 -1834.71852919620 -0.142565700909 -1834.71470182087 0.003827375322 -1834.72150491748 -0.006803096604 -1834.72163669952 -0.000131782042 -1834.72165717751 -0.000020477991 -1834.72166138395 -0.000004206439 -1834.72166175124 -0.000000367293 -1834.72166179327 -0.000000042031 -1834.72166179793 -0.000000004651 -1834.72166179788 0.000000000041 -1834.72166179797 -0.000000000089 -1834.72166180 12 1.828270565714e+03 -1.038846713877e+04 3.690210746003e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411963821 LenY= 1410166881 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. PT53751.100S Mon Sep 9 14:45:14 2024 -89.07445 -24.72893 -24.72872 -24.71203 -19.18568 -19.18312 -19.15111 -19.15095 -19.14482 -14.38622 -14.33167 -14.33139 -14.33028 -10.37995 -10.32355 -10.32147 -10.29255 -10.28129 -10.27836 -10.25086 -10.22376 -10.22066 -10.21459 -10.21052 -10.20062 -10.19796 -10.19659 -8.13059 -6.09418 -6.09269 -6.09252 -1.29875 -1.24908 -1.24099 -1.14152 -1.12062 -1.10766 -1.07697 -1.03693 -1.01927 -0.97565 -0.92199 -0.90943 -0.88416 -0.79670 -0.77816 -0.76534 -0.75206 -0.74500 -0.72230 -0.71521 -0.67593 -0.65452 -0.64204 -0.62572 -0.60407 -0.59603 -0.59182 -0.58999 -0.57901 -0.56123 -0.54542 -0.53806 -0.52634 -0.51908 -0.51551 -0.51425 -0.49447 -0.49201 -0.48603 -0.48458 -0.47691 -0.47281 -0.46909 -0.46496 -0.44778 -0.44684 -0.44658 -0.44315 -0.43712 -0.43171 -0.42524 -0.42109 -0.41596 -0.40616 -0.39671 -0.39027 -0.38461 -0.38217 -0.37768 -0.37217 -0.36787 -0.36309 -0.36108 -0.34613 -0.33285 -0.31227 -0.30447 -0.30099 -0.29995 -0.29239 -0.28359 -0.27400 -0.26805 -0.09476 -0.05606 -0.04022 -0.02961 -0.00039 0.00366 0.00898 0.01150 0.01458 0.02102 0.02189 0.02453 0.03085 0.03193 0.03795 0.04004 0.04316 0.04997 0.05224 0.05499 0.05978 0.06287 0.06458 0.06600 0.07172 0.07463 0.07664 0.08077 0.08768 0.09172 0.09468 0.09622 0.09864 0.10124 0.10739 0.10864 0.11068 0.11654 0.11948 0.12330 0.12433 0.12749 0.12896 0.13032 0.13863 0.14133 0.14324 0.14783 0.14964 0.15150 0.15494 0.15612 0.15993 0.16283 0.16498 0.16927 0.17115 0.17343 0.17543 0.17858 0.17970 0.18389 0.18820 0.19017 0.19375 0.19507 0.19590 0.20020 0.20227 0.20844 0.21195 0.21348 0.21599 0.21776 0.22111 0.22227 0.22731 0.22843 0.23329 0.23605 0.23747 0.24254 0.24485 0.24772 0.25167 0.25294 0.26048 0.26075 0.26427 0.26663 0.27020 0.27274 0.27330 0.27731 0.28164 0.28291 0.28359 0.28805 0.28962 0.29286 0.29478 0.29830 0.30082 0.30268 0.30431 0.30584 0.30961 0.31105 0.31441 0.31633 0.31818 0.32299 0.32680 0.33181 0.33450 0.33694 0.33874 0.34068 0.34690 0.34885 0.35282 0.35710 0.35954 0.36284 0.36494 0.36868 0.36983 0.37347 0.37467 0.37923 0.38048 0.38456 0.38806 0.39023 0.39186 0.39648 0.40046 0.40114 0.40583 0.40958 0.41187 0.41617 0.41923 0.41940 0.42528 0.42956 0.43174 0.43638 0.43970 0.44092 0.44296 0.44837 0.45228 0.45849 0.46040 0.46437 0.46753 0.46977 0.47380 0.47793 0.48153 0.48263 0.48874 0.49543 0.49755 0.50165 0.50770 0.50879 0.51631 0.52623 0.52873 0.53015 0.53257 0.53588 0.53869 0.54081 0.54680 0.54932 0.55051 0.55762 0.56483 0.56773 0.57027 0.57488 0.57746 0.58180 0.58597 0.59209 0.59474 0.59679 0.59916 0.60090 0.60816 0.61205 0.61550 0.61617 0.62195 0.62824 0.63124 0.63441 0.63773 0.64512 0.65081 0.65554 0.65877 0.66384 0.66564 0.66818 0.67277 0.68357 0.68495 0.68657 0.69155 0.69394 0.69816 0.70457 0.70692 0.71407 0.71662 0.72169 0.72727 0.73132 0.73478 0.73625 0.74408 0.75070 0.75514 0.75830 0.76251 0.76740 0.76997 0.77440 0.78324 0.78392 0.79019 0.79045 0.79708 0.80531 0.80699 0.81345 0.81674 0.81921 0.82638 0.83460 0.83574 0.83963 0.84376 0.84868 0.85352 0.86220 0.86699 0.87062 0.87580 0.87961 0.88110 0.88530 0.88713 0.89402 0.89614 0.90466 0.90890 0.91852 0.92366 0.92588 0.93102 0.93688 0.93984 0.94775 0.95084 0.95395 0.95710 0.95911 0.96684 0.97268 0.97384 0.98158 0.98845 0.99303 0.99715 1.01057 1.01212 1.01253 1.01937 1.02247 1.03206 1.03590 1.03747 1.04275 1.04962 1.05660 1.05733 1.06532 1.07054 1.07581 1.07940 1.08416 1.08905 1.09332 1.09984 1.10128 1.10226 1.10968 1.11384 1.12147 1.12204 1.12377 1.12568 1.13193 1.13672 1.14139 1.14669 1.15153 1.15444 1.16040 1.16328 1.16926 1.17317 1.17407 1.18044 1.18150 1.18788 1.19085 1.19380 1.19848 1.20229 1.20418 1.21015 1.21693 1.22446 1.23093 1.23199 1.23413 1.23780 1.23893 1.24077 1.24911 1.25171 1.25715 1.26237 1.26536 1.26808 1.27203 1.27304 1.27915 1.28225 1.28916 1.29656 1.29974 1.30517 1.30841 1.31368 1.31537 1.32164 1.32468 1.32902 1.33763 1.34438 1.34590 1.34770 1.35235 1.36160 1.36356 1.36759 1.36920 1.37198 1.38213 1.38443 1.38956 1.39225 1.39427 1.40443 1.40624 1.41087 1.41243 1.41942 1.42191 1.42845 1.43441 1.44065 1.44351 1.44849 1.45242 1.45828 1.46072 1.47073 1.47496 1.48078 1.48429 1.48539 1.48832 1.49606 1.50391 1.50874 1.51233 1.51587 1.52658 1.53018 1.53340 1.54762 1.55375 1.55740 1.56260 1.56594 1.57147 1.57807 1.59351 1.59477 1.60205 1.60253 1.62031 1.62325 1.62868 1.63599 1.63812 1.64584 1.66292 1.67326 1.67845 1.67934 1.68774 1.69493 1.70490 1.70836 1.72631 1.73052 1.73241 1.74194 1.74277 1.75312 1.75580 1.76532 1.77278 1.77580 1.78239 1.80054 1.81088 1.81344 1.81544 1.83233 1.84005 1.84625 1.85281 1.85603 1.86401 1.87139 1.87776 1.88529 1.89063 1.90341 1.90902 1.91927 1.92758 1.93653 1.94152 1.94367 1.95143 1.96314 1.96788 1.97256 1.97983 1.98688 1.99970 2.00645 2.01590 2.01892 2.02323 2.03668 2.04265 2.05308 2.06093 2.06282 2.06384 2.07226 2.07871 2.08944 2.09595 2.09928 2.10710 2.12098 2.12703 2.13359 2.13563 2.14253 2.15308 2.15589 2.16396 2.16831 2.17304 2.17965 2.18901 2.19389 2.19996 2.21068 2.22592 2.22971 2.23462 2.25999 2.26470 2.27679 2.28909 2.29292 2.29853 2.30866 2.31702 2.32477 2.33153 2.34228 2.34868 2.36344 2.37343 2.38348 2.39168 2.40180 2.41808 2.42550 2.44629 2.45642 2.46236 2.47401 2.47659 2.49034 2.50625 2.51828 2.52501 2.54971 2.56471 2.57585 2.58273 2.59724 2.60814 2.61638 2.62724 2.63938 2.65662 2.67116 2.68647 2.69240 2.70037 2.71070 2.72232 2.73831 2.74722 2.75497 2.76561 2.77295 2.77645 2.79279 2.79647 2.80429 2.81574 2.82019 2.83122 2.83732 2.84216 2.85316 2.86468 2.87112 2.88583 2.88997 2.90254 2.90979 2.91916 2.92300 2.93189 2.94091 2.94223 2.95291 2.95759 2.96376 2.97171 2.98129 2.98764 2.99224 3.00076 3.00947 3.01319 3.01450 3.02682 3.03082 3.03671 3.05082 3.05810 3.06341 3.07265 3.08260 3.09511 3.09990 3.11027 3.11169 3.12782 3.13104 3.14579 3.14951 3.15140 3.17578 3.19016 3.19353 3.19420 3.21721 3.22186 3.23391 3.24017 3.25871 3.26538 3.26902 3.27313 3.28385 3.29351 3.29992 3.30352 3.30782 3.31577 3.32028 3.32558 3.33506 3.33686 3.34252 3.35351 3.35723 3.36455 3.36651 3.38225 3.38719 3.39091 3.39252 3.40834 3.41391 3.42797 3.43384 3.44008 3.44395 3.44851 3.45158 3.46646 3.47805 3.49037 3.49750 3.50564 3.50931 3.51127 3.52322 3.53595 3.54340 3.55449 3.55830 3.57111 3.57440 3.58270 3.58916 3.59795 3.59902 3.60696 3.60939 3.61510 3.62177 3.63123 3.64246 3.65121 3.65638 3.66079 3.66569 3.67460 3.67537 3.67888 3.69161 3.70557 3.70853 3.71170 3.71950 3.72931 3.74950 3.75540 3.76102 3.76511 3.77249 3.78365 3.79579 3.79894 3.81256 3.82142 3.83119 3.83697 3.84536 3.84981 3.86259 3.87289 3.87586 3.89586 3.90420 3.91320 3.92003 3.93996 3.95116 3.97864 4.00789 4.02443 4.02818 4.04516 4.05541 4.07322 4.10715 4.11501 4.15678 4.16255 4.16826 4.17429 4.18435 4.19073 4.20653 4.21975 4.23352 4.23721 4.25294 4.26701 4.27664 4.28260 4.28743 4.29533 4.29699 4.30439 4.31442 4.32156 4.32726 4.34101 4.34638 4.35139 4.35863 4.37188 4.37646 4.38754 4.38962 4.39822 4.40938 4.41424 4.41877 4.42114 4.43400 4.43590 4.44442 4.45156 4.46251 4.47480 4.47898 4.49986 4.50348 4.50789 4.52709 4.53027 4.54389 4.55254 4.56381 4.56708 4.57395 4.58083 4.58829 4.59740 4.61691 4.62816 4.65234 4.67343 4.68185 4.68691 4.69890 4.70122 4.70236 4.71895 4.73270 4.73680 4.74446 4.76101 4.77379 4.78306 4.79617 4.80785 4.80916 4.82564 4.82697 4.84414 4.85220 4.86789 4.88072 4.89435 4.90761 4.91652 4.92294 4.92888 4.95244 4.97003 4.99577 5.00693 5.01967 5.02689 5.03290 5.05031 5.05911 5.07160 5.07702 5.07803 5.10024 5.10844 5.11659 5.12449 5.12685 5.13537 5.14590 5.16215 5.17068 5.18782 5.23381 5.23930 5.24309 5.25337 5.26156 5.26851 5.29750 5.32339 5.32826 5.33575 5.34335 5.36753 5.37765 5.41193 5.42775 5.44027 5.44856 5.47297 5.48288 5.48972 5.49660 5.50471 5.53463 5.54906 5.57282 5.57883 5.61004 5.66945 5.67720 5.67955 5.69635 5.70537 5.72061 5.73054 5.74507 5.77540 5.81450 5.82233 5.83851 5.85102 5.85985 5.86615 5.86863 5.89023 5.90257 5.91869 5.92343 5.96115 5.96788 5.98458 5.99288 6.01539 6.04437 6.06802 6.08050 6.14421 6.25332 6.29747 6.31775 6.35203 6.38417 6.44326 6.46695 6.49488 6.51219 6.53258 6.54777 6.54954 6.58693 6.59426 6.60259 6.62778 6.63314 6.64142 6.64622 6.65285 6.66043 6.68006 6.68761 6.70967 6.71678 6.74860 6.75099 6.77392 6.79065 6.79333 6.83366 6.88272 6.89906 6.91119 6.94311 6.96331 6.99027 6.99623 7.08625 7.08746 7.13384 7.16955 7.18941 7.20781 7.24522 7.25490 7.27562 7.28614 7.29643 7.30388 7.32344 7.33948 7.34683 7.35776 7.35953 7.36394 7.36870 7.37588 7.38168 7.39183 7.40856 7.42925 7.43338 7.44010 7.45413 7.48917 7.50238 7.53476 7.54503 7.56478 7.59723 7.60259 7.62012 7.63535 7.64616 7.66492 7.67340 7.69642 7.70100 7.74506 7.76073 7.79870 7.84877 7.87978 7.91145 7.91586 7.92709 7.93291 7.93832 7.94330 7.95199 7.97703 7.98904 8.01340 8.03745 8.05387 8.06630 8.07971 8.13205 8.16469 8.18582 8.20196 8.26494 8.29152 8.31989 8.32635 8.40311 8.41867 8.45121 8.48931 8.52745 8.80358 8.85489 8.91231 9.23559 9.37792 10.38521 10.43879 10.46703 10.48430 10.53954 10.59668 10.60827 10.62062 10.68980 10.71224 10.72301 10.75063 10.98175 11.04277 11.18726 11.23750 11.25299 11.35059 11.36017 11.80444 14.36081 14.36783 14.39664 14.40203 14.40889 14.41641 14.41853 14.43911 14.44129 14.48301 14.49102 14.49494 14.51336 14.51432 14.53637 14.55166 14.65627 14.66850 14.80403 14.80990 15.01530 15.03213 15.06932 15.09188 15.12069 17.88123 17.98394 18.20018 19.30939 19.31404 19.32589 19.32992 19.35261 19.37425 19.38220 19.39731 19.41819 19.42863 19.44151 19.51678 19.65002 19.76068 19.78865 24.10087 24.27575 24.29532 24.30178 24.39470 24.93779 24.96799 25.03651 25.07674 25.20486 25.21075 25.36329 25.40368 25.78286 36.01912 36.31317 36.31476 36.45249 50.08991 50.17675 50.28247 50.29318 50.45540 66.97243 66.98892 67.04779 190.31977 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S F F F O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.691899 -0.572375 -0.366060 -0.337614 -0.598270 -0.431381 -0.798040 -0.646353 -0.576817 0.641392 -0.960202 -0.774511 -1.059453 -0.096976 0.550181 0.389272 -0.218154 0.618220 -0.339590 0.424533 -0.381452 -0.193367 0.228704 1.427699 1.261274 -0.172239 -0.092983 0.185514 0.216768 0.189624 0.208882 0.171935 0.171812 0.163854 0.182225 0.166018 0.203005 0.181450 0.177933 0.163641 -0.00000 2.5924 3.7735 -7.4369 8.7331 -138.6284 -136.6948 -174.9269 7.8326 7.2033 -4.9904 11.4550 13.3886 -24.8435 7.8326 7.2033 -4.9904 -9.3238 -23.1312 -101.4328 41.9440 -17.4141 9.0829 17.8099 7.0835 -13.3249 11.1919 -5255.0545 -2883.2945 -1891.3635 348.2815 -111.4993 -128.3929 -61.5899 28.6708 -85.2505 -1154.3046 -1356.9903 -776.9166 -4.7328 100.7743 -38.8417 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ11 ALCAMI 2024-09-09T00:00:00.000 0 Single Point triafamone CONF21 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1834.7216618 RMSD=5.850e-09 Dipole=1.3580636,-0.5736764,3.1035214 Quadrupole=12.0837414,3.9101918,-15.9939332,-5.6347986,-2.4687955,-9.2921657 PG=C01 [X(C14H13F3N4O5S1)] 0 0.2798544244 1.8803524341 -0.6367548304 0 3.1530908021 0.9246875943 1.604406767 0 1.4029898119 3.6655816707 0.9436340559 0 2.7360874613 2.843031727 -0.5978311747 0 -1.0282983091 2.409746925 -0.2643572501 0 0.5576821445 1.3950290624 -1.9847669565 0 0.2049308952 -1.9759343088 -2.6260469805 0 -2.3506771256 -2.1853212459 2.3844532252 0 -4.0948886292 0.1019964917 -1.1223004897 0 0.6591208988 0.6606377724 0.4363541612 0 -2.015411552 -0.7115259973 -1.3146712482 0 -1.0370047287 -1.8627001431 0.5198694843 0 -3.2551465052 -1.0326382491 0.6911540971 0 1.7308712131 -0.2307295323 0.1170015856 0 1.5657858633 -1.2710749841 -0.8143904735 0 2.9776250491 -0.0869087322 0.7224256775 0 0.228795724 0.7943214183 1.8495664397 0 1.4856683218 3.2924021973 -0.3537605878 0 2.6455640881 -2.1018926596 -1.1279440416 0 0.2642020396 -1.5330832164 -1.4970113906 0 4.0434697253 -0.9252982731 0.4487302879 0 3.870882974 -1.9388916679 -0.4909083227 0 -1.022476268 -1.3370657377 -0.7086658634 0 -2.1931828421 -1.6927033796 1.1639607269 0 -3.1110772056 -0.5692026089 -0.5450721912 0 -1.2647434007 -2.9432555792 2.9723609234 0 -5.3096087957 0.3371350093 -0.369978223 0 0.8855922641 1.4525410617 2.4169524896 0 0.2466939944 -0.2052980528 2.2790538652 0 -0.7924362379 1.1686142214 1.875996307 0 1.2288182963 4.1211217066 -1.0173423969 0 2.5044910861 -2.8897174786 -1.8571196019 0 4.9878843676 -0.7639466224 0.9542088958 0 4.6968271305 -2.5997872125 -0.7242750104 0 -1.0365552306 -3.8166850882 2.3602749779 0 -1.6376880655 -3.2491613601 3.9475596443 0 -0.3774641801 -2.3193244133 3.0829845539 0 -5.0931784063 0.9188509784 0.5270025022 0 -5.78094548 -0.6093314627 -0.1017145182 0 -5.948038541 0.9027633231 -1.0453136745