Gaussian 16 GINC-HAMILTON37 ALCAMI Optimization tebufloquin CONF1 octanol EM64L-G16RevC.01 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 77 77 582 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C17H20FNO2)] C1[X(C17H20FNO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 269.18580319999984 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3347,3.3784,.4323;1.6286,-1.6793,-.615;2.3321,-2.0638,1.4729;1.1436,2.3688,.0766;-3.5057,-.9368,-.0612;-2.2255,-.113,-.0246;-4.2476,-.7775,1.2715;-3.2315,-2.4223,-.2848;-4.3962,-.4316,-1.2041;-.9768,-.6575,-.1964;.1804,.1537,-.1704;-2.3293,1.2843,.1903;.0814,1.5431,.0401;-1.2173,2.0634,.2232;1.4925,-.3357,-.3607;2.5823,.4896,-.353;2.3393,1.8759,-.1107;3.9762,-.0091,-.57;3.4884,2.8314,-.06;2.0587,-2.4832,.3833;2.1078,-3.9114,-.0459;-3.6401,-1.1268,2.1086;-4.5249,.2586,1.4716;-5.1698,-1.3625,1.2632;-2.7308,-2.6123,-1.2362;-2.6212,-2.854,.5109;-4.175,-2.9702,-.3018;-5.325,-1.0048,-1.2416;-4.6682,.6184,-1.0857;-3.9014,-.5395,-2.1714;-.8614,-1.7188,-.363;-3.2957,1.7525,.3304;4.5203,-.0825,.3742;4.0007,-.9899,-1.0414;4.5399,.6674,-1.2116;3.9942,2.9004,-1.0257;3.1384,3.8253,.2106;4.2391,2.5188,.6685;2.1671,-4.0237,-1.1254;1.2006,-4.4114,.2997;2.9545,-4.4095,.4218; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6490588/Gau-1659688.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6490588/" 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 tebufloquin CONF1 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 15 16 16 17 18 18 18 19 19 19 20 21 21 21 14 15 20 20 13 17 6 7 8 9 10 12 22 23 24 25 26 27 28 29 30 11 31 13 15 14 32 14 16 17 18 19 33 34 35 36 37 38 21 39 40 41 1.3368 1.3742 1.3519 1.1991 1.3458 1.3068 1.5227 1.5336 1.527 1.5344 1.373 1.4175 1.0918 1.0911 1.0921 1.0918 1.0918 1.0913 1.092 1.0912 1.0918 1.4134 1.0805 1.4088 1.4132 1.3582 1.083 1.411 1.3671 1.4282 1.4962 1.4953 1.0922 1.0885 1.0896 1.0923 1.0879 1.0917 1.4921 1.087 1.0919 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 A71 A72 A73 A74 15 13 6 6 6 7 7 8 5 5 10 5 5 5 22 22 23 5 5 5 25 25 26 5 5 5 28 28 29 6 6 11 10 10 13 6 6 14 4 4 11 1 1 12 2 2 11 15 15 17 4 4 16 16 16 16 33 33 34 17 17 17 36 36 37 2 2 3 20 20 20 39 39 40 2 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 20 17 7 8 9 8 9 9 10 12 12 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 13 15 15 14 32 32 11 14 14 12 13 13 11 16 16 17 18 18 16 19 19 33 34 35 34 35 35 36 37 38 37 38 38 3 21 21 39 40 41 40 41 41 118.4383 119.1345 109.2457 112.2606 109.1302 108.3687 109.4083 108.3881 123.165 118.3813 118.4528 111.3407 112.3977 110.2591 107.7323 107.7195 107.1813 112.2854 112.2341 109.6049 108.054 107.1899 107.223 110.2664 112.3752 111.3654 107.2631 107.6444 107.715 120.9791 120.3955 118.6235 120.7462 123.9807 115.2699 120.6098 120.7393 118.6509 123.6218 119.7801 116.5978 119.7495 117.6394 122.6109 117.0954 120.8189 122.0253 116.8303 122.7255 120.4409 123.0987 117.2158 119.6852 111.1704 112.5904 111.1282 107.6168 107.0397 107.0212 111.4842 110.1771 111.5973 108.1232 106.8364 108.4755 122.3833 111.5441 126.0575 112.7268 108.6564 109.8894 108.2 109.6993 107.5135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 20 20 15 15 17 17 13 13 7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 12 12 5 5 10 10 6 6 31 31 10 10 15 15 10 10 13 13 6 6 32 32 4 4 11 11 2 2 11 11 15 15 18 18 15 15 15 17 17 17 4 4 4 16 16 16 2 2 2 3 3 3 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 15 15 20 20 13 13 17 17 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 11 16 3 21 11 14 16 19 10 12 10 12 10 12 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 31 11 31 14 32 14 32 13 15 13 15 4 14 4 14 2 16 2 16 1 13 1 13 1 12 1 12 17 18 17 18 4 19 4 19 33 34 35 33 34 35 36 37 38 36 37 38 39 40 41 39 40 41 -103.665 79.1051 -0.5213 178.1458 1.0376 -179.1762 -0.1055 -179.9493 121.2134 -59.1284 0.9767 -179.3651 -119.2062 60.452 -60.4903 60.4864 -179.9966 62.1058 -176.9175 -57.4004 -179.8988 -58.9221 60.595 -61.0811 60.8817 179.9048 178.175 -59.8622 59.1608 59.5315 -178.5057 -59.4827 -179.4961 -59.8853 61.071 -60.0164 59.5944 -179.4493 57.9669 177.5777 -61.4661 179.1903 -0.295 -0.4676 -179.953 -179.5955 0.3411 0.0791 -179.9844 0.345 -178.9655 179.8393 0.5287 179.957 0.1646 -0.6752 179.5323 1.5211 178.7151 -177.8236 -0.6296 -179.7329 0.4519 0.3292 -179.4859 -0.1826 179.6362 179.6182 -0.5629 178.5477 -2.1141 1.4566 -179.2053 -1.1139 178.7262 179.532 -0.6279 -102.2284 18.6126 138.6577 77.0866 -162.0724 -42.0274 -115.7132 4.3383 124.9078 64.4374 -175.5111 -54.9415 21.8235 -98.099 144.5192 -159.5689 80.5086 -36.8731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 603 A 582 A 916 603 1718.5665301835 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 582 RedAO= T EigKep= 1.10D-06 NBF= 582 NBsUse= 577 1.00D-06 EigRej= 6.23D-07 NBFU= 577 Berny optimization. local minimum Step number 24 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00100 0.00315 0.00317 0.00329 0.00415 0.00532 0.00895 0.01519 0.01618 0.01746 0.01929 0.01984 0.02014 0.02092 0.02122 0.02202 0.02243 0.02306 0.02359 0.02374 0.02473 0.02591 0.04798 0.05113 0.05377 0.05400 0.05411 0.05592 0.05601 0.05706 0.05755 0.06320 0.06958 0.07156 0.07232 0.07328 0.07407 0.07663 0.14951 0.15325 0.15519 0.15563 0.15772 0.15968 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16005 0.16010 0.16020 0.16042 0.16066 0.16156 0.16243 0.16298 0.16625 0.16871 0.21933 0.23747 0.24226 0.24519 0.24726 0.24930 0.25001 0.25108 0.25291 0.25483 0.25750 0.27339 0.28107 0.29086 0.29895 0.31154 0.32015 0.32670 0.33235 0.33641 0.34421 0.34477 0.34556 0.34574 0.34598 0.34601 0.34607 0.34609 0.34631 0.34663 0.34715 0.34763 0.34777 0.34859 0.35025 0.35062 0.35185 0.35354 0.35765 0.35923 0.37613 0.38781 0.40552 0.41544 0.42346 0.43693 0.44712 0.47899 0.49605 0.52673 0.53111 0.54468 0.56251 0.57473 0.63792 1.03734 -1.82211904e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.56850 2.64162 2.58751 2.28048 2.56598 2.49401 2.89979 2.92011 2.90577 2.91980 2.60786 2.69017 2.06765 2.06541 2.06824 2.06720 2.06703 2.06637 2.06821 2.06528 2.06780 2.67717 2.04097 2.68431 2.67735 2.57847 2.04600 2.67483 2.59337 2.71348 2.83933 2.83976 2.06878 2.05877 2.06612 2.06975 2.05951 2.06870 2.82397 2.06524 2.06588 2.05630 2.06606 2.07392 1.90523 1.95819 1.90784 1.89110 1.90938 1.89160 2.14883 2.07389 2.06046 1.93505 1.95395 1.91943 1.88591 1.88759 1.87975 1.95203 1.95164 1.90912 1.89226 1.87800 1.87789 1.91932 1.95425 1.93559 1.87920 1.88719 1.88607 2.11662 2.10963 2.05694 2.11158 2.15950 2.01207 2.10544 2.11539 2.06235 2.15617 2.10454 2.02245 2.07508 2.05830 2.14980 2.04916 2.09745 2.13551 2.03845 2.13772 2.10692 2.15023 2.04787 2.08508 1.92914 1.95133 1.93640 1.88668 1.87109 1.88643 1.93680 1.92060 1.93855 1.89851 1.86613 1.90188 2.13738 1.93053 2.21527 1.91248 1.90932 1.91660 1.87915 1.92437 1.92152 -1.61039 1.57961 -0.02271 3.11909 -0.00193 3.13389 0.00017 -3.13924 2.09328 -1.04489 -0.00317 -3.14134 -2.10201 1.04301 -1.04881 1.05867 -3.13551 1.08842 -3.08727 -0.99827 -3.13576 -1.02828 1.06073 -1.06260 1.06345 -3.14136 3.11594 -1.04119 1.03718 1.04564 -3.11149 -1.03312 3.13607 -1.05868 1.04959 -1.06178 1.02665 3.13493 0.99690 3.08534 -1.08957 -3.13342 0.00671 0.00478 -3.13828 3.13703 -0.00217 -0.00131 -3.14051 -0.00478 3.12873 3.13824 -0.01144 3.13722 0.00114 0.00306 -3.13301 0.05462 -3.13651 -3.09464 -0.00258 -3.14081 -0.00233 -0.00155 3.13694 0.00462 -3.13390 3.14087 0.00236 3.09178 -0.06454 0.00106 3.12792 0.00025 3.13961 -3.12689 0.01247 -1.97620 0.12642 2.23372 1.15010 -3.03047 -0.92317 -2.05972 0.04250 2.15007 1.08398 -3.09699 -0.98942 1.00115 -1.05520 3.11733 -2.14022 2.08662 -0.02404 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 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -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 0.00001 -0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00013 0.00014 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00004 -0.00000 -0.00002 -0.00000 0.00001 0.00002 0.00003 0.00014 0.00013 0.00015 0.00012 0.00011 0.00012 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 -0.00016 -0.00016 -0.00015 -0.00016 -0.00016 -0.00015 0.00001 0.00001 0.00000 -0.00000 -0.00002 -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 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00011 -0.00013 -0.00002 -0.00004 -0.00001 0.00000 -0.00000 -0.00001 -0.00009 -0.00014 -0.00009 -0.00013 -0.00008 -0.00012 0.00002 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00001 -0.00006 -0.00003 -0.00005 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00005 0.00002 0.00002 -0.00001 -0.00000 0.00000 0.00002 0.00003 0.00011 0.00011 0.00011 0.00009 0.00009 0.00008 -0.00017 -0.00015 -0.00017 -0.00017 -0.00016 -0.00017 0.00003 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00002 -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 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00002 -0.00008 -0.00013 -0.00007 -0.00012 -0.00006 -0.00011 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00003 0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00004 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00003 -0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00004 0.00006 0.00026 0.00025 0.00025 0.00021 0.00020 0.00020 -0.00010 -0.00009 -0.00010 -0.00012 -0.00011 -0.00012 -0.00013 -0.00016 -0.00013 -0.00015 -0.00018 -0.00015 2.56851 2.64163 2.58752 2.28047 2.56596 2.49401 2.89978 2.92011 2.90576 2.91980 2.60786 2.69017 2.06765 2.06541 2.06824 2.06720 2.06704 2.06638 2.06821 2.06528 2.06780 2.67717 2.04097 2.68432 2.67735 2.57846 2.04600 2.67483 2.59337 2.71348 2.83932 2.83975 2.06878 2.05877 2.06612 2.06975 2.05951 2.06870 2.82397 2.06524 2.06588 2.05631 2.06605 2.07394 1.90525 1.95817 1.90784 1.89110 1.90938 1.89160 2.14882 2.07390 2.06045 1.93505 1.95397 1.91943 1.88590 1.88758 1.87974 1.95204 1.95164 1.90913 1.89225 1.87800 1.87789 1.91933 1.95425 1.93560 1.87919 1.88718 1.88607 2.11663 2.10961 2.05694 2.11158 2.15951 2.01207 2.10544 2.11539 2.06235 2.15617 2.10456 2.02245 2.07508 2.05829 2.14981 2.04918 2.09743 2.13551 2.03845 2.13771 2.10692 2.15023 2.04788 2.08508 1.92914 1.95133 1.93641 1.88667 1.87109 1.88643 1.93682 1.92060 1.93854 1.89852 1.86613 1.90187 2.13738 1.93054 2.21526 1.91251 1.90932 1.91659 1.87915 1.92435 1.92151 -1.61037 1.57961 -0.02273 3.11905 -0.00194 3.13389 0.00017 -3.13925 2.09320 -1.04502 -0.00325 -3.14146 -2.10207 1.04289 -1.04879 1.05871 -3.13548 1.08844 -3.08725 -0.99825 -3.13575 -1.02825 1.06075 -1.06259 1.06345 -3.14136 3.11594 -1.04120 1.03718 1.04564 -3.11150 -1.03312 3.13606 -1.05869 1.04959 -1.06177 1.02667 3.13494 0.99692 3.08535 -1.08956 -3.13344 0.00669 0.00480 -3.13826 3.13706 -0.00214 -0.00133 -3.14053 -0.00480 3.12871 3.13821 -0.01146 3.13724 0.00116 0.00308 -3.13301 0.05458 -3.13653 -3.09467 -0.00260 -3.14081 -0.00232 -0.00153 3.13695 0.00461 -3.13391 3.14087 0.00235 3.09181 -0.06456 0.00107 3.12789 0.00024 3.13962 -3.12685 0.01253 -1.97594 0.12667 2.23397 1.15031 -3.03027 -0.92296 -2.05982 0.04241 2.14996 1.08385 -3.09710 -0.98955 1.00102 -1.05535 3.11720 -2.14037 2.08644 -0.02419 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000600 0.000126 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.068948e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 15 16 16 17 18 18 18 19 19 19 20 21 21 21 14 15 20 20 13 17 6 7 8 9 10 12 22 23 24 25 26 27 28 29 30 11 31 13 15 14 32 14 16 17 18 19 33 34 35 36 37 38 21 39 40 41 1.3592 1.3979 1.3693 1.2068 1.3579 1.3198 1.5345 1.5453 1.5377 1.5451 1.38 1.4236 1.0942 1.093 1.0945 1.0939 1.0938 1.0935 1.0944 1.0929 1.0942 1.4167 1.08 1.4205 1.4168 1.3645 1.0827 1.4155 1.3724 1.4359 1.5025 1.5027 1.0948 1.0895 1.0933 1.0953 1.0898 1.0947 1.4944 1.0929 1.0932 1.0881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A69 A70 A71 A72 A73 A74 15 13 6 6 6 7 7 8 5 5 10 5 5 5 22 22 23 5 5 5 25 25 26 5 5 5 28 28 29 6 6 11 10 10 13 6 6 14 4 4 11 1 1 12 2 2 11 15 15 17 4 4 16 16 16 16 33 33 34 17 17 17 36 36 37 2 2 3 20 20 20 39 39 40 2 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 20 17 7 8 9 8 9 9 10 12 12 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 13 15 15 14 32 32 11 14 14 12 13 13 11 16 16 17 18 18 16 19 19 33 34 35 34 35 35 36 37 38 37 38 38 3 21 21 39 40 41 40 41 41 118.3765 118.8271 109.1616 112.1959 109.3114 108.3521 109.3994 108.3806 123.1188 118.8254 118.0555 110.8701 111.9532 109.9753 108.0546 108.1507 107.7015 111.8432 111.8205 109.3845 108.4185 107.6016 107.595 109.9691 111.9701 110.9013 107.6701 108.1279 108.064 121.2735 120.8727 117.8538 120.9848 123.7305 115.2833 120.6327 121.2032 118.164 123.5396 120.5815 115.8781 118.8934 117.9317 123.1747 117.4082 120.175 122.3558 116.7947 122.4822 120.7176 123.1993 117.3343 119.4663 110.5318 111.8032 110.9473 108.0986 107.2058 108.0846 110.9705 110.0421 111.0708 108.7769 106.9213 108.9696 122.4629 110.6114 126.9257 109.577 109.3958 109.8133 107.6671 110.2581 110.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 20 20 15 15 17 17 13 13 7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 12 12 5 5 10 10 6 6 31 31 10 10 15 15 10 10 13 13 6 6 32 32 4 4 11 11 2 2 11 11 15 15 18 18 15 15 15 17 17 17 4 4 4 16 16 16 2 2 2 3 3 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 15 15 20 20 13 13 17 17 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 11 16 3 21 11 14 16 19 10 12 10 12 10 12 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 31 11 31 14 32 14 32 13 15 13 15 4 14 4 14 2 16 2 16 1 13 1 13 1 12 1 12 17 18 17 18 4 19 4 19 33 34 35 33 34 35 36 37 38 36 37 38 39 40 41 39 40 -92.2683 90.5049 -1.3013 178.7108 -0.1108 179.5589 0.0097 -179.865 119.9359 -59.8678 -0.1817 -179.9855 -120.4363 59.7599 -60.0927 60.6575 -179.6513 62.3621 -176.8877 -57.1965 -179.666 -58.9158 60.7754 -60.8825 60.9311 -179.9869 178.5304 -59.656 59.426 59.9109 -178.2754 -59.1935 179.6833 -60.6582 60.1372 -60.8356 58.8229 179.6182 57.1184 176.7769 -62.4277 -179.5316 0.3845 0.2736 -179.8104 179.7385 -0.1241 -0.0753 -179.9379 -0.2737 179.2631 179.8078 -0.6554 179.7494 0.0655 0.1754 -179.5085 3.1295 -179.7086 -177.3096 -0.1477 -179.9554 -0.1333 -0.0887 179.7334 0.2646 -179.559 179.9586 0.135 177.1461 -3.698 0.0606 179.2165 0.0142 179.8864 -179.1574 0.7147 -113.2278 7.2434 127.9828 65.8957 -173.6331 -52.8937 -118.0131 2.4349 123.1899 62.1073 -177.4447 -56.6897 57.3616 -60.4584 178.6098 -122.6257 119.5543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0428865573 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 0 269.18580319999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3347,3.3785,.4323;1.6286,-1.6793,-.615;2.3321,-2.0639,1.473;1.1436,2.3688,.0766;-3.5057,-.9368,-.0612;-2.2255,-.113,-.0246;-4.2476,-.7775,1.2715;-3.2315,-2.4223,-.2848;-4.3962,-.4316,-1.2041;-.9768,-.6575,-.1964;.1804,.1536,-.1704;-2.3293,1.2843,.1903;.0814,1.5431,.0401;-1.2173,2.0634,.2232;1.4925,-.3357,-.3607;2.5823,.4896,-.353;2.3393,1.8759,-.1107;3.9762,-.0091,-.57;3.4884,2.8314,-.06;2.0587,-2.4832,.3833;2.1078,-3.9114,-.0459;-3.64,-1.1268,2.1086;-4.5249,.2586,1.4716;-5.1698,-1.3625,1.2632;-2.7308,-2.6123,-1.2362;-2.6212,-2.854,.5109;-4.175,-2.9702,-.3018;-5.325,-1.0048,-1.2416;-4.6682,.6184,-1.0857;-3.9014,-.5395,-2.1714;-.8614,-1.7188,-.363;-3.2957,1.7525,.3304;4.5203,-.0825,.3742;4.0007,-.9899,-1.0414;4.5399,.6674,-1.2116;3.9942,2.9004,-1.0257;3.1384,3.8253,.2106;4.2391,2.5188,.6685;2.1672,-4.0237,-1.1254;1.2006,-4.4114,.2997;2.9545,-4.4095,.4217; 0.000000 5.954781 0.000000 6.644339 2.236558 0.000000 2.699638 4.135307 4.796940 0.000000 4.855705 5.217162 6.140301 5.706259 0.000000 3.632188 4.201897 5.178793 4.185745 1.522737 0.000000 5.143990 6.237114 6.707264 6.355422 1.533576 2.491999 0.000000 6.144920 4.927628 5.845626 6.498145 1.526999 2.532218 2.481836 0.000000 5.154309 6.180779 7.422976 6.338095 1.534424 2.490907 2.504038 2.482827 0.000000 4.100283 2.829760 3.963987 3.705267 2.547823 1.373018 3.587043 2.864566 3.571939 0.000000 3.613631 2.377966 3.499651 2.428074 3.845540 2.425038 4.749009 4.276613 4.728253 1.413436 0.000000 2.330944 5.009625 5.880795 3.640048 2.525917 1.417550 3.016572 3.844211 3.026642 2.397752 2.776153 0.000000 2.351161 3.634121 4.486496 1.345829 4.362044 2.840589 5.063776 5.177352 5.049410 2.453247 1.408778 2.429231 0.000000 1.336766 4.775944 5.585185 2.385075 3.783980 2.411363 4.283923 4.943259 4.285710 2.763527 2.399088 1.358156 1.411020 0.000000 4.734670 1.374209 2.655836 2.761768 5.043037 3.739756 5.983900 5.164786 5.949520 2.495559 1.413212 4.187334 2.383608 3.665994 0.000000 4.930038 2.383797 3.149123 2.405354 6.259641 4.856540 7.133843 6.502597 7.090292 3.742679 2.432132 5.005031 2.742010 4.152800 1.367119 0.000000 4.006371 3.660515 4.246164 1.306800 6.486731 4.980057 7.234508 7.038364 7.203282 4.174005 2.762371 4.715556 2.287246 3.577169 2.381422 1.428167 0.000000 6.378519 2.881449 3.331467 3.754427 7.556264 6.226456 8.462340 7.606240 8.406943 5.009177 3.820180 6.481462 4.236766 5.647675 2.513811 1.496196 2.538405 0.000000 4.879004 4.910535 5.258346 2.393944 7.944590 6.428054 8.639590 8.532785 8.609487 5.668264 4.257391 6.025120 3.643802 4.776405 3.755645 2.527990 1.495292 2.926783 0.000000 6.773237 1.351948 1.199127 4.947044 5.792328 4.913077 6.592979 5.332546 6.956610 3.589349 3.284426 5.786671 4.498709 5.606181 2.342154 3.107085 4.396005 3.272113 5.521346 0.000000 8.076026 2.352823 2.402219 6.354983 6.352941 5.762446 7.207501 5.548232 7.466774 4.486150 4.500577 6.836595 5.819398 6.843041 3.641879 4.437191 5.792358 4.358180 6.882699 1.492130 0.000000 5.331176 5.956684 6.078531 6.263474 2.182303 2.753045 1.091777 2.752009 3.468340 3.553317 4.629179 3.348341 5.025586 4.427377 5.750281 6.884033 7.049411 8.150501 8.437113 6.106737 6.740487 0.000000 4.581572 6.780525 7.239648 6.207325 2.194882 2.768423 1.091099 3.456141 2.766327 4.026241 4.984721 2.741292 4.991773 3.969398 6.318185 7.341339 7.227524 8.746894 8.554461 7.214293 7.980311 1.762982 0.000000 6.154197 7.060162 7.537503 7.428912 2.168976 3.447921 1.092116 2.697438 2.748169 4.495355 5.742669 4.027995 6.124828 5.332919 6.933717 8.132462 8.292232 9.425507 9.711005 7.367564 7.821394 1.763660 1.757045 0.000000 6.373505 4.501165 5.768247 6.445539 2.188193 2.823003 3.457652 1.091794 2.744072 2.824664 4.154664 4.168810 5.177298 5.126595 4.876974 6.215340 6.864152 7.225189 8.348367 5.057509 5.149425 3.771110 4.335104 3.709100 0.000000 6.364348 4.550667 5.107350 6.452911 2.187550 2.820696 2.745081 1.091779 3.458329 2.833554 4.166460 4.160958 5.182727 5.121973 4.901403 6.245227 6.882277 7.265492 8.365249 4.696310 4.877692 2.563999 3.773005 3.047256 1.767152 0.000000 6.993721 5.953728 6.805433 7.545605 2.154260 3.470029 2.699728 1.091271 2.703294 3.948236 5.361523 4.663670 6.213266 5.861834 6.250173 7.591764 8.121500 8.676544 9.614884 6.290151 6.358114 3.081361 3.700395 2.454283 1.757021 1.757383 0.000000 6.159268 7.014256 8.192740 7.413544 2.169754 3.447172 2.743735 2.703241 1.092035 4.485489 5.727008 4.032871 6.112567 5.332160 6.906586 8.096141 8.265503 9.378334 9.684427 7.703539 8.069984 3.752098 3.098063 2.534973 3.051864 3.715037 2.463481 0.000000 4.586303 6.719485 7.921217 6.179954 2.195401 2.761861 2.771565 3.457089 1.091155 4.005686 4.956124 2.746265 4.968065 3.963556 6.276167 7.288593 7.185932 8.682461 8.513542 7.551792 8.216791 3.782392 2.586448 3.113277 3.770127 4.335592 3.706250 1.757949 0.000000 5.358869 5.856829 7.379768 6.242072 2.183390 2.756658 3.468373 2.748235 1.091814 3.530979 4.598435 3.372693 5.009066 4.439958 5.693322 6.812035 7.001953 8.056150 8.392286 6.769559 7.210970 4.328017 3.781173 3.752614 2.557586 3.767037 3.078744 1.762779 1.762862 0.000000 5.180595 2.502998 3.699709 4.573989 2.773977 2.133969 3.876080 2.473556 3.854782 1.080478 2.151380 3.388121 3.419249 3.843848 2.730080 4.090963 4.819761 5.134933 6.302105 3.109338 3.704618 3.765704 4.549471 4.618855 2.248434 2.269265 3.542645 4.604949 4.525174 3.728640 0.000000 2.549422 6.076207 6.895092 4.489062 2.725764 2.179838 2.862253 4.220327 2.887230 3.385709 3.858846 1.082991 3.396082 2.104267 5.269257 6.050874 5.653617 7.536183 6.880492 6.827429 7.837091 3.401602 2.246112 3.753023 4.671682 4.659148 4.845328 3.767181 2.274895 3.446611 4.296146 0.000000 6.801651 3.448203 3.149813 4.183204 8.083011 6.757614 8.841004 8.123947 9.061790 5.556438 4.380254 6.987009 4.738913 6.127586 3.125978 2.147516 2.971032 1.092200 3.121474 3.438450 4.545029 8.407706 9.117907 9.814565 7.846705 7.661655 9.187195 10.019479 9.330112 8.809832 5.672999 8.028623 0.000000 7.051315 2.506799 3.203116 4.549028 7.570280 6.369326 8.569058 7.411397 8.416988 5.059659 4.081777 6.837950 4.790213 6.176502 2.680036 2.162100 3.440842 1.088503 3.978379 2.833969 3.620731 8.265753 8.975548 9.462964 6.926963 7.052282 8.444623 9.327811 8.816967 7.995155 4.962987 7.914563 1.759931 0.000000 6.675587 3.786681 4.420561 4.011113 8.284210 6.912946 9.245180 8.414261 9.003419 5.763704 4.511459 7.037864 4.712894 6.095304 3.319246 2.145003 2.741376 1.089580 2.667283 4.315872 5.314137 9.008592 9.462451 10.223647 7.976207 8.163913 9.487400 10.005627 9.209126 8.580986 5.965563 8.059292 1.754289 1.751106 0.000000 5.545431 5.170941 5.800826 3.102194 8.479517 6.983384 9.312926 9.005007 9.029541 6.169063 4.777145 6.639040 4.276420 5.424022 4.144097 2.873641 2.150674 2.945000 1.092299 5.891908 7.135787 9.182785 9.262339 10.362879 8.698228 8.901585 10.085878 10.106612 8.958164 8.688272 6.734434 7.503302 3.336745 3.890305 2.306181 0.000000 4.500875 5.767323 6.076683 2.473603 8.178947 6.658634 8.767215 8.936044 8.768843 6.098866 4.730320 6.029342 3.818719 4.698597 4.511066 3.428364 2.131142 4.001691 1.087947 6.402569 7.809286 8.606573 8.546240 9.851240 8.830783 8.824788 9.996423 9.852256 8.538608 8.618820 6.860334 6.760835 4.148138 5.049449 3.736153 1.765235 0.000000 5.644676 5.107438 5.028353 3.155147 8.512028 7.014109 9.124281 9.007325 9.315538 6.167839 4.771828 6.700470 4.316583 5.493450 4.092835 2.811735 2.151617 2.827174 1.091710 5.463988 6.811761 8.800266 9.086324 10.195316 8.861958 8.715245 10.092980 10.369899 9.275165 9.147970 6.710849 7.581218 2.632894 3.910399 2.655681 1.753775 1.768682 0.000000 8.335569 2.458997 3.258776 6.584563 6.545411 5.983348 7.578373 5.693566 7.482435 4.698820 4.723289 7.079808 6.057872 7.094075 3.826376 4.597721 5.988753 4.438271 7.062077 2.158964 1.086961 7.250848 8.358634 8.161987 5.098446 5.193672 6.481634 8.078320 8.262784 7.075373 3.881466 8.082515 4.829000 3.545860 5.257783 7.161798 8.020918 7.093301 0.000000 8.193136 2.912711 2.857918 6.784087 5.861098 5.506308 6.620642 4.893063 7.030264 4.367953 4.701212 6.701725 6.064316 6.911954 4.139098 5.133698 6.402772 5.276375 7.604003 2.112149 1.091933 6.123191 7.480957 7.127879 4.588215 4.132394 5.597918 7.520920 7.852520 6.865001 3.455584 7.629678 5.455732 4.620143 6.263320 7.938689 8.462039 7.575972 1.764998 0.000000 8.891043 3.207314 2.644741 7.024542 7.350333 6.744760 8.110753 6.535698 8.514720 5.469478 5.372981 7.771221 6.620730 7.703398 4.398358 4.973975 6.337907 4.625063 7.276510 2.124796 1.087986 7.557159 8.878978 8.717634 6.188831 5.789352 7.309307 9.105455 9.255234 8.288850 4.734652 8.777517 4.601867 3.863868 5.563891 7.524026 8.239594 7.050693 1.778333 1.758137 0.000000 C17H20FNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.18580319999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.016,-3.5372,.409;-1.5309,1.751,-.5948;-2.1797,2.1848,1.5012;-1.3742,-2.3257,.081;3.53,.5863,-.0948;2.1867,-.1293,-.0475;4.2693,.3618,1.2299;3.3769,2.0901,-.3116;4.3646,.0136,-1.248;.9855,.5167,-.2052;-.2343,-.1965,-.1697;2.1772,-1.5312,.1625;-.248,-1.5901,.036;1.0052,-2.2162,.2046;-1.5034,.3999,-.3454;-2.6574,-.333,-.329;-2.527,-1.7354,-.0929;-4.0075,.2795,-.5306;-3.7504,-2.5932,-.0331;-1.8835,2.584,.41;-1.819,4.013,-.0149;3.7009,.757,2.0741;4.4623,-.6943,1.4244;5.2364,.8689,1.2138;2.8842,2.324,-1.2574;2.8121,2.5679,.4914;4.3621,2.5586,-.3367;5.337,.5084,-1.2934;4.5504,-1.0557,-1.1351;3.8709,.1652,-2.2099;.9562,1.5845,-.3678;3.1031,-2.0779,.2917;-4.5344,.3942,.4192;-3.9558,1.2607,-.9991;-4.6313,-.346,-1.1683;-4.2696,-2.617,-.9939;-3.4807,-3.6135,.2312;-4.4655,-2.2224,.7037;-1.8795,4.1335,-1.0934;-.8704,4.4353,.3228;-2.6172,4.5774,.4626; 0.4072709 0.2435845 0.1639499 -24.69709 -19.19161 -19.13012 -14.31185 -10.32320 -10.26016 -10.25211 -10.22253 -10.21621 -10.19618 -10.19532 -10.18934 -10.18673 -10.17903 -10.17743 -10.17524 -10.16679 -10.15961 -10.15181 -10.15150 -10.15053 -1.24179 -1.14338 -1.05276 -0.96429 -0.87439 -0.83456 -0.82435 -0.78506 -0.76363 -0.75525 -0.71464 -0.70970 -0.68394 -0.68382 -0.66079 -0.63712 -0.62423 -0.58491 -0.56826 -0.54957 -0.52350 -0.51626 -0.51038 -0.50005 -0.49659 -0.48453 -0.47818 -0.46768 -0.44915 -0.43960 -0.43952 -0.42845 -0.42531 -0.42080 -0.40896 -0.40648 -0.40530 -0.39918 -0.39531 -0.39089 -0.38856 -0.38546 -0.38099 -0.37396 -0.36965 -0.36176 -0.34242 -0.33969 -0.32832 -0.32446 -0.32215 -0.30586 -0.29669 -0.27062 -0.25033 -0.23385 -0.05744 -0.02892 -0.01302 0.00024 0.01223 0.01418 0.01527 0.02720 0.03183 0.03263 0.03735 0.04365 0.04892 0.05008 0.05399 0.05509 0.06041 0.06183 0.06727 0.06889 0.07265 0.07338 0.07992 0.08153 0.08427 0.09148 0.09351 0.09623 0.09877 0.10509 0.10630 0.10894 0.11404 0.12002 0.12510 0.13303 0.13460 0.13574 0.13667 0.14067 0.14319 0.15203 0.15407 0.15645 0.16228 0.16505 0.16543 0.16814 0.17235 0.17508 0.17779 0.18216 0.18390 0.18754 0.19122 0.19483 0.19956 0.20411 0.20627 0.20792 0.21057 0.21383 0.21828 0.22079 0.22402 0.22532 0.22849 0.23361 0.23494 0.23717 0.24117 0.24164 0.24716 0.24893 0.25069 0.25281 0.25534 0.26349 0.26437 0.26850 0.27075 0.27240 0.27501 0.28110 0.28274 0.28444 0.28912 0.29010 0.29849 0.29965 0.30202 0.30686 0.30814 0.31226 0.31549 0.32032 0.32507 0.32663 0.33224 0.33881 0.34009 0.34251 0.34577 0.35149 0.35428 0.36303 0.36743 0.37308 0.38005 0.38549 0.38798 0.39419 0.39813 0.40435 0.40874 0.41628 0.42208 0.42562 0.43432 0.44197 0.44699 0.45753 0.46275 0.47331 0.47642 0.48130 0.48314 0.48546 0.50293 0.51602 0.51644 0.52508 0.52990 0.53414 0.54246 0.54972 0.55700 0.56017 0.56456 0.56915 0.58192 0.59454 0.59859 0.59930 0.61230 0.61477 0.61744 0.62185 0.63118 0.63342 0.63772 0.64166 0.64691 0.65051 0.65106 0.66301 0.66462 0.67238 0.67645 0.68001 0.68175 0.68914 0.69480 0.69741 0.69836 0.70897 0.70945 0.71388 0.71508 0.72945 0.73437 0.73601 0.73738 0.74455 0.74991 0.75398 0.76385 0.76796 0.76888 0.77925 0.78208 0.79312 0.79796 0.80457 0.81011 0.82962 0.83456 0.85374 0.85931 0.87824 0.88731 0.90351 0.90679 0.91100 0.92583 0.93094 0.93848 0.94983 0.95964 0.96302 0.97328 0.98016 0.98872 0.99441 1.00146 1.01613 1.02018 1.02956 1.04003 1.04417 1.05874 1.06658 1.08018 1.08879 1.10087 1.10365 1.10672 1.11290 1.12901 1.13647 1.16265 1.16975 1.17485 1.18739 1.19352 1.19877 1.20576 1.22865 1.24215 1.24778 1.25594 1.26110 1.29469 1.30027 1.31335 1.33736 1.34355 1.36993 1.38460 1.41227 1.41767 1.42691 1.43307 1.44157 1.44508 1.45186 1.45953 1.46116 1.46651 1.47144 1.47347 1.47834 1.48432 1.49304 1.49872 1.50911 1.51322 1.52679 1.53171 1.54190 1.54887 1.55364 1.57177 1.57514 1.57711 1.58102 1.58521 1.58722 1.60251 1.60873 1.61880 1.62444 1.63362 1.63714 1.64456 1.65156 1.66028 1.66166 1.66620 1.67078 1.68511 1.69175 1.70524 1.70750 1.71192 1.71508 1.73292 1.73645 1.74803 1.76125 1.76341 1.78046 1.78898 1.79099 1.80106 1.80674 1.81557 1.83396 1.83545 1.84774 1.86224 1.86856 1.87743 1.88487 1.89178 1.90758 1.91159 1.92107 1.94989 1.95850 1.96234 1.96858 1.98820 1.99729 2.00358 2.01926 2.02989 2.03767 2.04946 2.06433 2.07589 2.09378 2.09822 2.11224 2.12394 2.12656 2.13208 2.15110 2.16349 2.17073 2.18285 2.19342 2.20279 2.22818 2.23397 2.24704 2.26201 2.28174 2.29117 2.30613 2.31553 2.32941 2.33818 2.36967 2.38172 2.41344 2.42069 2.44028 2.45307 2.45904 2.46842 2.47525 2.49250 2.50162 2.51668 2.52168 2.52997 2.53440 2.53647 2.54088 2.55101 2.55507 2.55790 2.56478 2.56625 2.57926 2.58400 2.59091 2.59786 2.60059 2.60901 2.63214 2.63499 2.64010 2.65112 2.66753 2.67891 2.68607 2.68857 2.70666 2.72329 2.73074 2.73817 2.74556 2.75992 2.76887 2.77576 2.78010 2.79908 2.80410 2.82993 2.84866 2.85437 2.87372 2.88741 2.89729 2.90594 2.91509 2.92670 2.94666 2.95636 2.96565 2.97686 2.99610 3.02169 3.03585 3.05417 3.07109 3.08091 3.08681 3.11864 3.12649 3.14261 3.17117 3.17492 3.18957 3.21320 3.21846 3.23976 3.25343 3.27179 3.28145 3.29363 3.31204 3.32614 3.38904 3.41304 3.43597 3.45355 3.52173 3.56784 3.62629 3.65150 3.65423 3.68538 3.71379 3.78392 3.78591 3.78719 3.79368 3.79748 3.80378 3.81604 3.82647 3.83077 3.83613 3.84022 3.85305 3.87732 3.88320 3.89945 3.91305 3.96742 4.00094 4.05042 4.06537 4.09202 4.15900 4.18664 4.20438 4.26571 4.29834 4.31415 4.38658 4.42985 4.49466 4.60709 4.88856 4.91149 5.08871 5.16632 5.21183 5.32372 5.40094 5.70605 5.93967 6.34051 6.48637 6.79429 23.57743 23.79524 23.84826 23.86278 23.90726 23.93841 23.97138 23.97777 23.98903 23.99820 24.00177 24.02187 24.03020 24.05658 24.13166 24.14726 24.20369 35.75219 49.96114 50.00467 66.81626 1-A. 0.0053 5.6634 -2.9072 6.3660 -101.5178 -125.8077 -132.6089 0.4332 7.3418 -3.1831 18.4603 -5.8296 -12.6307 0.4332 7.3418 -3.1831 -37.7184 115.7594 -5.8856 -23.6017 -13.2723 -16.5230 3.0310 -12.0694 -13.3323 9.6278 -5223.2601 -2873.4422 -484.6692 8.5648 51.1380 -150.2868 0.6820 22.1457 -28.4555 -1336.1877 -1053.4553 -594.7758 -29.0045 29.9018 13.8368 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.18580319999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3637,3.4192,.4032;1.6763,-1.6618,-.6603;1.937,-2.1343,1.5337;1.1664,2.4247,.0364;-3.4819,-.9673,-.0365;-2.2077,-.1122,-.0352;-4.1853,-.8315,1.3326;-3.1825,-2.4555,-.2815;-4.4292,-.4709,-1.1516;-.9466,-.638,-.2294;.205,.187,-.2107;-2.3225,1.2903,.1799;.0982,1.5871,.0035;-1.2132,2.0847,.1938;1.5239,-.299,-.3888;2.6206,.5254,-.3597;2.3745,1.9224,-.1365;4.0217,.0107,-.5311;3.5326,2.8789,-.0906;1.8704,-2.5171,.3912;1.9801,-3.9273,-.091;-3.5321,-1.1716,2.1419;-4.475,.2012,1.5425;-5.0937,-1.4417,1.3484;-2.7051,-2.6203,-1.2519;-2.5373,-2.8739,.4964;-4.1188,-3.0202,-.2735;-5.34,-1.0776,-1.1659;-4.7263,.5702,-1.0023;-3.952,-.5501,-2.1332;-.8072,-1.6954,-.3996;-3.2868,1.7563,.3388;4.5912,.1313,.396;4.0349,-1.0445,-.8016;4.55,.5673,-1.3099;4.0654,2.8956,-1.0474;3.1774,3.8851,.1308;4.2585,2.5817,.6731;2.7963,-4.0047,-.8137;1.056,-4.2089,-.6027;2.1585,-4.5923,.7515; 0.000000 6.015743 0.000000 6.558484 2.259427 0.000000 2.743149 4.176734 4.860068 0.000000 4.890943 5.241935 5.761170 5.754765 0.000000 3.657241 4.228139 4.871160 4.222030 1.534501 0.000000 5.185908 6.246508 6.262515 6.397135 1.545253 2.509803 0.000000 6.187802 4.937700 5.441215 6.544479 1.537665 2.549875 2.499694 0.000000 5.191087 6.239895 7.106735 6.411422 1.545093 2.512003 2.522139 2.500012 0.000000 4.127319 2.848409 3.696276 3.730338 2.563828 1.380021 3.600878 2.881885 3.606491 0.000000 3.644867 2.405152 3.380968 2.448039 3.867246 2.437487 4.763776 4.296809 4.774272 1.416699 0.000000 2.345496 5.040981 5.630621 3.671512 2.547101 1.423576 3.049702 3.870863 3.051694 2.403955 2.785385 0.000000 2.377666 3.672418 4.423998 1.357856 4.398089 2.864637 5.095496 5.214072 5.105528 2.469165 1.420474 2.445185 0.000000 1.359192 4.807809 5.433129 2.408937 3.809773 2.422352 4.316730 4.971638 4.322436 2.768224 2.403410 1.364465 1.415460 0.000000 4.773942 1.397888 2.689826 2.779826 5.062401 3.752909 5.986737 5.177970 6.004159 2.498688 1.416792 4.200496 2.396688 3.676035 0.000000 4.983023 2.401243 3.335608 2.424657 6.290657 4.880980 7.143147 6.524360 7.163718 3.754354 2.443720 5.030961 2.760754 4.175622 1.372351 0.000000 4.062754 3.688917 4.408808 1.319776 6.531240 5.014596 7.264480 7.075776 7.283412 4.194473 2.779181 4.749915 2.305154 3.606561 2.392035 1.435910 0.000000 6.441555 2.883604 3.634693 3.781867 7.583211 6.250335 8.457995 7.618732 8.487335 5.019579 3.834215 6.510962 4.262083 5.677302 2.521030 1.502509 2.554109 0.000000 4.950724 4.938435 5.506015 2.412754 7.999915 6.473064 8.680894 8.578118 8.702678 5.696545 4.281789 6.072832 3.670547 4.820228 3.771339 2.538294 1.502735 2.942708 0.000000 6.760109 1.369254 1.206776 5.004280 5.588540 4.753535 6.356002 5.097860 6.800903 3.442649 3.232299 5.667604 4.487282 5.542938 2.376618 3.222293 4.499011 3.445067 5.666654 0.000000 8.086759 2.355560 2.419992 6.405148 6.212679 5.665257 7.044294 5.371642 7.358688 4.405014 4.482422 6.768241 5.827437 6.813369 3.668909 4.506498 5.863069 4.457526 6.980929 1.494382 0.000000 5.366610 5.934593 5.586300 6.280293 2.188525 2.759683 1.094154 2.764673 3.484680 3.548568 4.620178 3.372443 5.036060 4.446974 5.720867 6.855121 7.046371 8.099553 8.443932 5.836271 6.554641 0.000000 4.618803 6.794214 6.824037 6.247968 2.201178 2.779934 1.092968 3.472187 2.777128 4.036509 4.997615 2.770523 5.020238 4.000674 6.321897 7.353248 7.259247 8.748160 8.599885 6.998491 7.834599 1.770032 0.000000 6.199592 7.065114 7.067086 7.473907 2.177418 3.465685 1.094463 2.708732 2.763056 4.509308 5.758434 4.063103 6.159384 5.369055 6.936546 8.142299 8.324417 9.419825 9.754547 7.111361 7.634672 1.772319 1.766314 0.000000 6.404197 4.523859 5.435515 6.488459 2.193798 2.831625 3.474234 1.093913 2.757205 2.840315 4.175326 4.181991 5.209258 5.143179 4.900733 6.249347 6.905213 7.258934 8.396316 4.862734 5.000732 3.781548 4.347660 3.722353 0.000000 6.402276 4.534527 4.652138 6.481093 2.193451 2.831626 2.754290 1.093828 3.474128 2.838429 4.170056 4.181738 5.204762 5.141247 4.889484 6.236376 6.894269 7.238679 8.383504 4.423457 4.675694 2.567995 3.782210 3.051517 1.774604 0.000000 7.036645 5.964734 6.381484 7.594507 2.162463 3.487914 2.715591 1.093478 2.714106 3.967358 5.383790 4.691772 6.251956 5.892423 6.265606 7.615655 8.161544 8.690306 9.663158 6.046995 6.168712 3.097663 3.715173 2.464258 1.765156 1.765013 0.000000 6.204324 7.058658 7.833137 7.486270 2.177188 3.467217 2.763413 2.708419 1.094449 4.513527 5.766978 4.064849 6.167753 5.373879 6.951398 8.160259 8.340994 9.446097 9.774058 7.515749 7.928396 3.770736 3.117544 2.552449 3.054449 3.720840 2.461960 0.000000 4.625975 6.789131 7.625285 6.264386 2.201192 2.782915 2.776570 3.472426 1.092898 4.042701 5.009149 2.773900 5.032050 4.008280 6.340093 7.375111 7.280106 8.778604 8.623892 7.415547 8.126116 3.787582 2.583676 3.115856 3.785033 4.347344 3.713610 1.765893 0.000000 5.374685 5.923072 7.115868 6.305090 2.188834 2.763303 3.485021 2.766123 1.094231 3.558713 4.638921 3.375266 5.053360 4.456163 5.752438 6.892069 7.079825 8.152383 8.482262 6.643963 7.125006 4.340333 3.787963 3.770943 2.572356 3.783677 3.096402 1.772115 1.770142 0.000000 5.207001 2.497321 3.385355 4.589120 2.795688 2.144888 3.893374 2.496762 3.896641 1.080033 2.145523 3.397996 3.428810 3.847823 2.717260 4.084459 4.824942 5.123111 6.312887 2.910350 3.584063 3.762770 4.563083 4.636175 2.276863 2.277143 3.569054 4.638436 4.566813 3.769201 0.000000 2.543156 6.108520 6.622117 4.513215 2.756268 2.189934 2.914084 4.258537 2.913210 3.395883 3.867496 1.082696 3.405731 2.104413 5.281700 6.074554 5.683649 7.564300 6.924513 6.697891 7.760678 3.447342 2.297617 3.809434 4.692871 4.693123 4.886944 3.809253 2.297310 3.445614 4.313684 0.000000 6.802304 3.581624 3.670488 4.137450 8.158965 6.816914 8.878673 8.220765 9.171994 5.625870 4.428339 7.013552 4.739317 6.127662 3.195307 2.147048 2.899189 1.094751 2.984364 3.796929 4.850476 8.410317 9.138660 9.857933 7.970162 7.736790 9.286826 10.125684 9.432121 8.935750 5.754334 8.044081 0.000000 7.107862 2.442161 3.323054 4.578927 7.556012 6.358200 8.495389 7.372379 8.490736 5.030732 4.066211 6.843401 4.803331 6.190805 2.651720 2.158798 3.464371 1.089454 4.018822 2.876815 3.610699 8.120307 8.914320 9.386782 6.936414 6.944505 8.406282 9.382024 8.911085 8.112245 4.902140 7.921681 1.768166 0.000000 6.785308 3.694514 4.713082 4.087997 8.275750 6.910395 9.232835 8.365805 9.040426 5.730034 4.498036 7.069271 4.752300 6.146458 3.279742 2.151172 2.818866 1.093346 2.804487 4.425773 5.318960 8.958749 9.472132 10.203158 7.924729 8.083064 9.438936 10.026901 9.281491 8.614578 5.886256 8.096182 1.761251 1.766870 0.000000 5.643868 5.160162 6.040856 3.130574 8.538405 7.030121 9.361018 9.041666 9.137899 6.186669 4.789478 6.699883 4.307576 5.482861 4.135028 2.859737 2.153115 2.931013 1.095263 6.015316 7.198189 9.188833 9.322263 10.413475 8.735311 8.903151 10.127988 10.210794 9.094162 8.793709 6.725909 7.567952 3.162457 3.947900 2.392620 0.000000 4.573053 5.800653 6.303999 2.487130 8.241337 6.708600 8.826086 8.990069 8.858848 6.131507 4.756903 6.081493 3.844308 4.745850 4.528942 3.440683 2.137410 4.020207 1.089845 6.539426 7.906702 8.638989 8.609452 9.913060 8.878944 8.858685 10.053931 9.942586 8.645327 8.696218 6.877479 6.808884 4.019998 5.089827 3.868802 1.776459 0.000000 5.690599 5.143227 5.326393 3.160832 8.544665 7.040573 9.131328 9.036142 9.387370 6.186535 4.790230 6.724595 4.329621 5.515077 4.111479 2.824450 2.153941 2.848868 1.094708 5.637320 6.938369 8.771365 9.093681 10.203252 8.902649 8.716506 10.122045 10.435596 9.358399 9.224656 6.715968 7.597627 2.488331 3.920996 2.841661 1.759529 1.778145 0.000000 8.596538 2.601355 3.122075 6.687055 7.017444 6.387242 7.963504 6.199057 8.050392 5.068063 4.964704 7.431450 6.262277 7.360149 3.941011 4.556197 5.980518 4.207768 6.960502 2.126508 1.092879 7.537202 8.724248 8.572901 5.689798 5.607365 7.005661 8.653907 8.806504 7.695089 4.299909 8.457024 4.668205 3.208894 4.921923 7.019909 7.955300 6.908633 0.000000 8.065624 2.622143 3.105533 6.665225 5.605399 5.268417 6.528615 4.598046 6.660403 4.111096 4.494578 6.501385 5.905804 6.737416 3.943543 4.992032 6.288706 5.158071 7.525411 2.124469 1.093218 6.148810 7.392071 7.020146 4.134150 3.987786 5.319780 7.143564 7.512284 6.388213 3.135349 7.438405 5.686174 4.350462 5.959902 7.728341 8.399473 7.615451 1.764849 0.000000 8.758561 3.288454 2.589006 7.122843 6.751011 6.305102 7.397656 5.844633 8.000407 5.122618 5.252048 7.417036 6.556721 7.500848 4.487300 5.257334 6.578496 5.128823 7.643038 2.125936 1.088148 6.783614 8.222385 7.929523 5.617670 5.006956 6.551925 8.500453 8.782320 7.874026 4.302687 8.374232 5.325153 4.303461 6.049030 7.933537 8.561010 7.475453 1.789409 1.787910 0.000000 C17H20FNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.18580319999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8646,-3.616,.3926;-1.5173,1.8134,-.6259;-1.6709,2.3166,1.5714;-1.5234,-2.3044,.0731;3.5202,.4613,-.1025;2.1469,-.2227,-.0733;4.2276,.2369,1.2528;3.4098,1.9756,-.3461;4.3732,-.1534,-1.2347;.9603,.4608,-.244;-.2873,-.209,-.1999;2.0847,-1.6282,.1438;-.3571,-1.6112,.0164;.8829,-2.2733,.1822;-1.536,.4425,-.3533;-2.7288,-.2339,-.2999;-2.66,-1.6508,-.0773;-4.0553,.4567,-.445;-3.9304,-2.4504,-.0055;-1.5786,2.6871,.4266;-1.5157,4.0994,-.0577;3.64,.6586,2.0738;4.3862,-.8245,1.4601;5.2071,.7251,1.2487;2.9383,2.1999,-1.3073;2.8397,2.4739,.4432;4.411,2.4151,-.3584;5.354,.3311,-1.2689;4.5369,-1.224,-1.0881;3.8905,-.014,-2.2068;.9546,1.5273,-.4147;2.984,-2.2144,.2849;-4.6168,.4108,.4936;-3.9381,1.5047,-.7184;-4.6663,-.0277,-1.2115;-4.48,-2.3989,-.9515;-3.7032,-3.4939,.2119;-4.5965,-2.0619,.7715;-2.3294,4.2809,-.7643;-.5735,4.2596,-.5885;-1.5901,4.7824,.7862; 0.3982414 0.2467466 0.1642341 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= 602 602 602 602 602 MxSgAt= 41 MxSgA2= 41. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 582 RedAO= T EigKep= 1.20D-06 NBF= 582 NBsUse= 577 1.00D-06 EigRej= 6.43D-07 NBFU= 577 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= 602 602 602 602 602 MxSgAt= 41 MxSgA2= 41. 1 2.08921504e-03 2.22816064e+00 -1.14376283e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002956256 0.015339815 0.002455110 -0.001715885 -0.007643402 -0.011712302 0.004053259 0.003888605 0.014631623 -0.003588858 0.011202812 0.001939052 -0.000027490 -0.000762222 -0.000171114 -0.000904461 0.000712303 0.000115108 -0.003622767 0.000546833 0.004975357 0.000357240 -0.005577490 -0.000844694 -0.003835916 0.001793151 -0.003995513 0.001969423 -0.004715574 -0.000736159 -0.000148037 -0.004832498 -0.001362964 -0.005646431 0.001622659 0.000632957 -0.004101317 0.001399380 0.000795972 0.001791750 -0.009755830 -0.001606528 -0.003427760 0.009421009 0.001401178 0.003800908 0.000476423 -0.001004693 0.008576558 -0.001506603 -0.000823663 0.003534781 -0.001823717 -0.001732059 0.003238218 0.003940407 0.000704152 -0.000225144 -0.010863021 -0.004907929 0.001127472 -0.004486135 -0.001067657 0.001548012 -0.000571092 0.000938676 -0.000059498 0.001324741 -0.000085255 -0.001366847 -0.001194159 -0.000422321 0.000705265 0.000349545 -0.001422374 0.000880394 -0.000071048 0.001405320 -0.001638380 -0.000571670 0.000030000 -0.001445198 -0.001276176 0.000317571 -0.000045166 0.001183059 0.000573382 0.001526304 -0.000244673 -0.001205057 0.001802587 0.000533142 -0.000022833 0.000682081 0.000828395 0.000174191 0.000421154 0.000113587 0.002153129 -0.001760592 -0.002031789 0.000068391 0.000628059 0.001312224 -0.000845339 0.000707800 -0.000460074 -0.001958357 -0.001156811 0.001132099 0.000434094 0.001222575 -0.001279019 0.001160173 -0.000201047 0.001739696 -0.001937618 -0.002176255 0.000362612 0.001055617 0.001476273 0.000443697 0.001903376 0.015339815 0.003641567 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.256956159891 -965.256957352484 -0.000001192593 -965.256957364118 -0.000000011634 -965.256957364572 -0.000000000454 -965.256957365404 -0.000000000832 -965.256957365367 0.000000000037 -965.256957365394 -0.000000000027 -965.256957365 7 9.611569863032e+02 -5.674734824005e+03 2.036957949364e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414838772 LenY= 1414474560 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) PT110665.600S 2024-09-19T13:12:41.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 F O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.195252 -0.021025 -0.288375 -0.000581 0.542492 0.154555 -0.629487 -0.581749 -0.618436 -0.120681 0.432473 -0.107703 -0.647506 -0.560806 0.236538 1.066569 -0.742638 -0.161448 -0.715949 0.144576 -0.561052 0.150702 0.154427 0.152388 0.151364 0.152108 0.162837 0.152448 0.154357 0.148920 0.155729 0.166337 0.206880 0.170882 0.170766 0.185655 0.169680 0.177951 0.189572 0.209408 0.193076 -0.00000 -24.69461 -19.18924 -19.13335 -14.31615 -10.32528 -10.26323 -10.25496 -10.22680 -10.22137 -10.19985 -10.19888 -10.19324 -10.19021 -10.18272 -10.17984 -10.17832 -10.16874 -10.16231 -10.15352 -10.15322 -10.15234 -1.23172 -1.13201 -1.04791 -0.95911 -0.87182 -0.83223 -0.82084 -0.78314 -0.76325 -0.75423 -0.71407 -0.70778 -0.68254 -0.68236 -0.65389 -0.63573 -0.62258 -0.58236 -0.56545 -0.54620 -0.52160 -0.51419 -0.50682 -0.49677 -0.49362 -0.47836 -0.47651 -0.46677 -0.44744 -0.43882 -0.43767 -0.42740 -0.42430 -0.41953 -0.40857 -0.40593 -0.40496 -0.39835 -0.39590 -0.39163 -0.38880 -0.38564 -0.38256 -0.37459 -0.37051 -0.36252 -0.34214 -0.33881 -0.32800 -0.32330 -0.32177 -0.30662 -0.29776 -0.27275 -0.25071 -0.23519 -0.06035 -0.03151 -0.01641 -0.00020 0.01193 0.01219 0.01413 0.02691 0.03180 0.03263 0.03717 0.04358 0.04890 0.04992 0.05400 0.05497 0.05924 0.06143 0.06714 0.06837 0.07238 0.07269 0.07919 0.08009 0.08362 0.09047 0.09187 0.09564 0.09783 0.10489 0.10611 0.10786 0.11459 0.11911 0.12368 0.13010 0.13124 0.13286 0.13397 0.13702 0.14141 0.14590 0.15378 0.15482 0.16008 0.16276 0.16366 0.16732 0.17168 0.17367 0.17772 0.17856 0.18142 0.18620 0.19054 0.19560 0.20084 0.20339 0.20421 0.20571 0.21189 0.21426 0.21564 0.21898 0.22173 0.22539 0.22675 0.23028 0.23434 0.23577 0.24036 0.24220 0.24606 0.24696 0.24788 0.25465 0.25598 0.26360 0.26460 0.26634 0.26868 0.27092 0.27579 0.27739 0.28028 0.28155 0.28644 0.28933 0.29157 0.29578 0.30016 0.30279 0.30415 0.30689 0.31262 0.31876 0.32357 0.32913 0.33006 0.33761 0.33894 0.34151 0.34941 0.35349 0.35511 0.36135 0.36715 0.37191 0.37727 0.38175 0.38705 0.39019 0.39600 0.39674 0.41249 0.42298 0.42582 0.42657 0.43137 0.43749 0.44398 0.45247 0.46035 0.46652 0.46751 0.47310 0.48106 0.48820 0.49538 0.50690 0.51686 0.52192 0.53076 0.53446 0.53940 0.54304 0.55608 0.55838 0.55872 0.56342 0.56896 0.58132 0.59524 0.59834 0.60557 0.61010 0.61470 0.61822 0.62107 0.63015 0.63592 0.63742 0.64305 0.64796 0.65433 0.65896 0.66374 0.66907 0.67251 0.67917 0.68141 0.68560 0.68668 0.69127 0.69860 0.70093 0.70935 0.71286 0.72258 0.72489 0.72958 0.73406 0.73896 0.73987 0.74433 0.74573 0.76035 0.76371 0.77261 0.77439 0.77749 0.78591 0.79263 0.80134 0.80583 0.82838 0.83275 0.85417 0.86218 0.87447 0.88578 0.89981 0.90408 0.91623 0.92432 0.93149 0.94043 0.95261 0.95529 0.96197 0.97564 0.98048 0.98750 0.99033 1.00683 1.01058 1.01298 1.01791 1.03276 1.04252 1.05499 1.07339 1.07553 1.08034 1.09715 1.10470 1.10991 1.11913 1.14132 1.14953 1.15744 1.16796 1.17466 1.18599 1.19677 1.20616 1.21166 1.22845 1.24000 1.24745 1.25246 1.25976 1.28984 1.30837 1.32648 1.33448 1.34441 1.36134 1.36811 1.39554 1.41392 1.42874 1.43315 1.44110 1.44387 1.44637 1.45235 1.45926 1.46471 1.46759 1.46929 1.47448 1.48864 1.49347 1.50422 1.50914 1.51130 1.51842 1.52945 1.54287 1.55103 1.55637 1.56147 1.56485 1.57286 1.57393 1.57844 1.57934 1.58349 1.59867 1.60359 1.61420 1.62799 1.63336 1.63756 1.64692 1.65284 1.65690 1.65815 1.66763 1.67356 1.68884 1.69210 1.70015 1.70534 1.70842 1.72573 1.73223 1.74810 1.75236 1.76392 1.77381 1.78300 1.78582 1.79151 1.79817 1.80265 1.82159 1.83481 1.83848 1.84511 1.85334 1.87846 1.88196 1.89819 1.90104 1.90999 1.91819 1.93212 1.95137 1.96146 1.96340 1.98027 1.99295 2.00069 2.00588 2.02741 2.03279 2.04567 2.05135 2.08095 2.08522 2.10143 2.11559 2.12159 2.12784 2.14090 2.14959 2.16237 2.16523 2.17770 2.18611 2.20103 2.22146 2.22880 2.23485 2.25116 2.27225 2.28398 2.29668 2.30588 2.31802 2.32141 2.36039 2.36558 2.39712 2.40880 2.43204 2.44738 2.45131 2.46279 2.47405 2.48868 2.49697 2.50116 2.51439 2.51472 2.52237 2.53005 2.53721 2.54514 2.55013 2.55422 2.55757 2.56027 2.56845 2.57597 2.58615 2.59111 2.59303 2.60281 2.62011 2.62628 2.63130 2.64015 2.66229 2.66917 2.67694 2.68569 2.69601 2.70373 2.71563 2.72293 2.73069 2.75113 2.76021 2.76589 2.77033 2.78868 2.79875 2.82008 2.84503 2.85297 2.86434 2.87512 2.89391 2.90489 2.91400 2.91850 2.93201 2.94572 2.95111 2.97018 2.97544 3.00882 3.02569 3.03371 3.05341 3.07252 3.08130 3.10909 3.11756 3.13387 3.14829 3.16330 3.17867 3.20494 3.20961 3.21627 3.23224 3.25416 3.26972 3.27947 3.29208 3.31782 3.36357 3.39755 3.42445 3.43385 3.49929 3.54987 3.57574 3.63293 3.64146 3.66964 3.69796 3.76434 3.77871 3.78387 3.78514 3.79137 3.80433 3.81331 3.82230 3.83025 3.83292 3.84571 3.84819 3.87091 3.88136 3.89511 3.90458 3.95834 3.98274 4.02854 4.07451 4.08139 4.13043 4.17023 4.19494 4.24820 4.27438 4.28627 4.37488 4.40685 4.48139 4.59224 4.87062 4.89011 5.08021 5.17770 5.20168 5.30159 5.38458 5.68719 5.91104 6.34300 6.48381 6.76257 23.56647 23.77550 23.82410 23.85178 23.88873 23.91341 23.95992 23.96425 23.97698 23.98121 23.98872 24.00777 24.01258 24.02523 24.10819 24.12313 24.17847 35.72789 49.95451 49.98315 66.81338 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 F O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.203140 -0.053282 -0.298693 -0.006739 0.573422 0.115454 -0.640958 -0.587054 -0.615492 -0.233204 0.397880 -0.116362 -0.487598 -0.625964 0.285565 1.022917 -0.658251 -0.163932 -0.672135 0.134473 -0.538745 0.151612 0.155308 0.153525 0.151956 0.152959 0.163736 0.153881 0.154408 0.149350 0.158979 0.168723 0.195787 0.169474 0.174385 0.183211 0.171923 0.177025 0.197799 0.195860 0.191937 -0.00000 -1.29821103e-01 2.29236983e+00 -1.17790137e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3300 5.8266 -2.9939 6.5591 -98.5416 -127.1872 -133.4926 -1.1015 5.5875 -4.3808 21.1989 -7.4467 -13.7521 -1.1015 5.5875 -4.3808 -49.2876 122.4743 -5.6813 -18.2151 -9.7943 -9.9552 1.1292 -13.2943 -17.0302 7.3667 -5122.3705 -2928.0342 -496.5892 5.8380 36.2727 -148.7566 -12.7148 17.2945 -26.8833 -1345.1168 -1034.4556 -608.6476 -24.4100 28.2269 12.5712 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -965.2569574 4.533E-9 3.59E-6 15.4267727,-5.3764806,-10.0502921,1.9638148,-5.054173,2.6422683 C01 [X(C17H20F1N1O2)] 0.400284 -2.2602354 -1.1791408 -0.000000472 0.000005057 0.000001465 0.000003723 -0.000002302 -0.000000012 -0.000001437 -0.000003651 -0.000001946 -0.000007697 -0.000014382 0.000000422 -0.000001202 -0.000000230 -0.000003451 -0.000000212 -0.000004856 0.000000540 0.000000444 -0.000000441 -0.000005552 -0.000000357 0.000006239 -0.000001341 0.000003263 -0.000000821 0.000000362 0.000000262 0.000001702 -0.000001435 -0.000000403 -0.000005815 0.000000334 0.000001950 0.000006184 -0.000001744 0.000010869 0.000017511 0.000002593 -0.000004206 -0.000008824 -0.000001145 -0.000003036 0.000003314 0.000002619 0.000004210 -0.000003405 -0.000000904 0.000002560 0.000007704 0.000005590 -0.000005904 0.000003965 0.000004545 -0.000003343 -0.000005400 0.000000221 0.000000707 0.000001949 0.000004157 -0.000001079 0.000003123 -0.000001097 -0.000001987 -0.000000175 -0.000001544 -0.000002006 -0.000000755 -0.000001380 -0.000001746 0.000000221 -0.000002521 0.000001213 -0.000000318 -0.000002658 -0.000000095 -0.000000786 -0.000002425 -0.000000121 -0.000000416 -0.000003624 -0.000000048 0.000001161 -0.000004301 0.000000102 0.000001233 -0.000003702 0.000000864 0.000001345 -0.000003422 -0.000001695 -0.000000213 -0.000001281 0.000000426 -0.000000300 -0.000001882 0.000000176 -0.000001400 0.000003818 0.000001024 -0.000001151 0.000001286 0.000002252 -0.000000468 0.000003531 0.000002444 -0.000000232 0.000004123 0.000000813 0.000000109 0.000003349 0.000000282 0.000000001 0.000004637 0.000000064 -0.000002757 0.000002223 -0.000000040 -0.000001094 0.000000296 -0.000000565 -0.000000625 0.000001257 269.18580319999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3637,3.4192,.4032;1.6763,-1.6618,-.6603;1.937,-2.1343,1.5337;1.1664,2.4247,.0364;-3.4819,-.9673,-.0365;-2.2077,-.1122,-.0352;-4.1853,-.8315,1.3326;-3.1825,-2.4555,-.2815;-4.4292,-.4709,-1.1516;-.9466,-.638,-.2294;.205,.187,-.2107;-2.3225,1.2903,.1799;.0982,1.5871,.0035;-1.2132,2.0847,.1938;1.5239,-.299,-.3888;2.6206,.5254,-.3597;2.3745,1.9224,-.1365;4.0217,.0107,-.5311;3.5326,2.8789,-.0906;1.8704,-2.5171,.3912;1.9801,-3.9273,-.091;-3.5321,-1.1716,2.1419;-4.475,.2012,1.5425;-5.0937,-1.4417,1.3484;-2.7051,-2.6203,-1.2519;-2.5373,-2.8739,.4964;-4.1188,-3.0202,-.2735;-5.34,-1.0776,-1.1659;-4.7263,.5702,-1.0023;-3.952,-.5501,-2.1332;-.8072,-1.6954,-.3996;-3.2868,1.7563,.3388;4.5912,.1313,.396;4.0349,-1.0445,-.8016;4.5501,.5673,-1.3099;4.0654,2.8956,-1.0474;3.1774,3.8851,.1308;4.2585,2.5817,.6731;2.7963,-4.0047,-.8137;1.056,-4.2089,-.6027;2.1585,-4.5923,.7515; Gaussian 16 GINC-HAMILTON37 ALCAMI Optimization tebufloquin CONF1 octanol EM64L-G16RevC.01 117 C1[X(C17H20FNO2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.18580319999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3637,3.4192,.4032;1.6763,-1.6618,-.6603;1.937,-2.1343,1.5337;1.1664,2.4247,.0364;-3.4819,-.9673,-.0365;-2.2077,-.1122,-.0352;-4.1853,-.8315,1.3326;-3.1825,-2.4555,-.2815;-4.4292,-.4709,-1.1516;-.9466,-.638,-.2294;.205,.187,-.2107;-2.3225,1.2903,.1799;.0982,1.5871,.0035;-1.2132,2.0847,.1938;1.5239,-.299,-.3888;2.6206,.5254,-.3597;2.3745,1.9224,-.1365;4.0217,.0107,-.5311;3.5326,2.8789,-.0906;1.8704,-2.5171,.3912;1.9801,-3.9273,-.091;-3.5321,-1.1716,2.1419;-4.475,.2012,1.5425;-5.0937,-1.4417,1.3484;-2.7051,-2.6203,-1.2519;-2.5373,-2.8739,.4964;-4.1188,-3.0202,-.2735;-5.34,-1.0776,-1.1659;-4.7263,.5702,-1.0023;-3.952,-.5501,-2.1332;-.8072,-1.6954,-.3996;-3.2868,1.7563,.3388;4.5912,.1313,.396;4.0349,-1.0445,-.8016;4.55,.5673,-1.3099;4.0654,2.8956,-1.0474;3.1774,3.8851,.1308;4.2585,2.5817,.6731;2.7963,-4.0047,-.8137;1.056,-4.2089,-.6027;2.1585,-4.5923,.7515; Optimization tebufloquin CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 15 16 16 17 18 18 18 19 19 19 20 21 21 21 14 15 20 20 13 17 6 7 8 9 10 12 22 23 24 25 26 27 28 29 30 11 31 13 15 14 32 14 16 17 18 19 33 34 35 36 37 38 21 39 40 41 1.3592 1.3979 1.3693 1.2068 1.3579 1.3198 1.5345 1.5453 1.5377 1.5451 1.38 1.4236 1.0942 1.093 1.0945 1.0939 1.0938 1.0935 1.0944 1.0929 1.0942 1.4167 1.08 1.4205 1.4168 1.3645 1.0827 1.4155 1.3724 1.4359 1.5025 1.5027 1.0948 1.0895 1.0933 1.0953 1.0898 1.0947 1.4944 1.0929 1.0932 1.0881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A69 A70 A71 A72 A73 A74 15 13 6 6 6 7 7 8 5 5 10 5 5 5 22 22 23 5 5 5 25 25 26 5 5 5 28 28 29 6 6 11 10 10 13 6 6 14 4 4 11 1 1 12 2 2 11 15 15 17 4 4 16 16 16 16 33 33 34 17 17 17 36 36 37 2 2 3 20 20 20 39 39 40 2 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 20 17 7 8 9 8 9 9 10 12 12 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 13 15 15 14 32 32 11 14 14 12 13 13 11 16 16 17 18 18 16 19 19 33 34 35 34 35 35 36 37 38 37 38 38 3 21 21 39 40 41 40 41 41 118.3765 118.8271 109.1616 112.1959 109.3114 108.3521 109.3994 108.3806 123.1188 118.8254 118.0555 110.8701 111.9532 109.9753 108.0546 108.1507 107.7015 111.8432 111.8205 109.3845 108.4185 107.6016 107.595 109.9691 111.9701 110.9013 107.6701 108.1279 108.064 121.2735 120.8727 117.8538 120.9848 123.7305 115.2833 120.6327 121.2032 118.164 123.5396 120.5815 115.8781 118.8934 117.9317 123.1747 117.4082 120.175 122.3558 116.7947 122.4822 120.7176 123.1993 117.3343 119.4663 110.5318 111.8032 110.9473 108.0986 107.2058 108.0846 110.9705 110.0421 111.0708 108.7769 106.9213 108.9696 122.4629 110.6114 126.9257 109.577 109.3958 109.8133 107.6671 110.2581 110.0951 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 20 20 15 15 17 17 13 13 7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 12 12 5 5 10 10 6 6 31 31 10 10 15 15 10 10 13 13 6 6 32 32 4 4 11 11 2 2 11 11 15 15 18 18 15 15 15 17 17 17 4 4 4 16 16 16 2 2 2 3 3 3 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 15 15 20 20 13 13 17 17 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 11 16 3 21 11 14 16 19 10 12 10 12 10 12 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 31 11 31 14 32 14 32 13 15 13 15 4 14 4 14 2 16 2 16 1 13 1 13 1 12 1 12 17 18 17 18 4 19 4 19 33 34 35 33 34 35 36 37 38 36 37 38 39 40 41 39 40 41 -92.2683 90.5049 -1.3013 178.7108 -0.1108 179.5589 0.0097 -179.865 119.9359 -59.8678 -0.1817 -179.9855 -120.4363 59.7599 -60.0927 60.6575 -179.6513 62.3621 -176.8877 -57.1965 -179.666 -58.9158 60.7754 -60.8825 60.9311 -179.9869 178.5304 -59.656 59.426 59.9109 -178.2754 -59.1935 179.6833 -60.6582 60.1372 -60.8356 58.8229 179.6182 57.1184 176.7769 -62.4277 -179.5316 0.3845 0.2736 -179.8104 179.7385 -0.1241 -0.0753 -179.9379 -0.2737 179.2631 179.8078 -0.6554 179.7494 0.0655 0.1754 -179.5085 3.1295 -179.7086 -177.3096 -0.1477 -179.9554 -0.1333 -0.0887 179.7334 0.2646 -179.559 179.9586 0.135 177.1461 -3.698 0.0606 179.2165 0.0142 179.8864 -179.1574 0.7147 -113.2278 7.2434 127.9828 65.8957 -173.6331 -52.8937 -118.0131 2.4349 123.1899 62.1073 -177.4447 -56.6897 57.3616 -60.4584 178.6098 -122.6257 119.5543 -1.3775 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00060 0.00097 0.00253 0.00260 0.00368 0.00385 0.00746 0.00792 0.01443 0.01513 0.01619 0.01692 0.01816 0.01857 0.02114 0.02138 0.02275 0.02362 0.02385 0.02488 0.02788 0.02851 0.03253 0.04499 0.04511 0.04557 0.04576 0.04651 0.04719 0.04738 0.04827 0.05320 0.05340 0.05483 0.05521 0.05585 0.05677 0.05807 0.06080 0.11578 0.11853 0.11907 0.12113 0.12225 0.12311 0.12486 0.12498 0.13327 0.13660 0.13842 0.13942 0.14148 0.14347 0.14594 0.14639 0.14659 0.14795 0.15522 0.15588 0.16496 0.17606 0.17947 0.18076 0.18378 0.18807 0.19157 0.19806 0.20533 0.21229 0.21561 0.22020 0.23240 0.24865 0.25424 0.26648 0.26859 0.27389 0.29097 0.30104 0.31036 0.32011 0.32523 0.32924 0.32954 0.32987 0.33042 0.33044 0.33191 0.33257 0.33293 0.33336 0.33685 0.33736 0.33899 0.34012 0.34091 0.34139 0.34248 0.34505 0.34669 0.34941 0.35189 0.35256 0.36074 0.36664 0.37974 0.39637 0.41013 0.41448 0.43958 0.44819 0.46983 0.48661 0.51345 0.53971 0.55353 0.84643 Angle between quadratic step and forces= 78.41 degrees. 1 2 0.00016204 0.00000002 0.00000002 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 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.56850 2.64162 2.58751 2.28048 2.56598 2.49401 2.89979 2.92011 2.90577 2.91980 2.60786 2.69017 2.06765 2.06541 2.06824 2.06720 2.06703 2.06637 2.06821 2.06528 2.06780 2.67717 2.04097 2.68431 2.67735 2.57847 2.04600 2.67483 2.59337 2.71348 2.83933 2.83976 2.06878 2.05877 2.06612 2.06975 2.05951 2.06870 2.82397 2.06524 2.06588 2.05630 2.06606 2.07392 1.90523 1.95819 1.90784 1.89110 1.90938 1.89160 2.14883 2.07389 2.06046 1.93505 1.95395 1.91943 1.88591 1.88759 1.87975 1.95203 1.95164 1.90912 1.89226 1.87800 1.87789 1.91932 1.95425 1.93559 1.87920 1.88719 1.88607 2.11662 2.10963 2.05694 2.11158 2.15950 2.01207 2.10544 2.11539 2.06235 2.15617 2.10454 2.02245 2.07508 2.05830 2.14980 2.04916 2.09745 2.13551 2.03845 2.13772 2.10692 2.15023 2.04787 2.08508 1.92914 1.95133 1.93640 1.88668 1.87109 1.88643 1.93680 1.92060 1.93855 1.89851 1.86613 1.90188 2.13738 1.93053 2.21527 1.91248 1.90932 1.91660 1.87915 1.92437 1.92152 -1.61039 1.57961 -0.02271 3.11909 -0.00193 3.13389 0.00017 -3.13924 2.09328 -1.04489 -0.00317 -3.14134 -2.10201 1.04301 -1.04881 1.05867 -3.13551 1.08842 -3.08727 -0.99827 -3.13576 -1.02828 1.06073 -1.06260 1.06345 -3.14136 3.11594 -1.04119 1.03718 1.04564 -3.11149 -1.03312 3.13607 -1.05868 1.04959 -1.06178 1.02665 3.13493 0.99690 3.08534 -1.08957 -3.13342 0.00671 0.00478 -3.13828 3.13703 -0.00217 -0.00131 -3.14051 -0.00478 3.12873 3.13824 -0.01144 3.13722 0.00114 0.00306 -3.13301 0.05462 -3.13651 -3.09464 -0.00258 -3.14081 -0.00233 -0.00155 3.13694 0.00462 -3.13390 3.14087 0.00236 3.09178 -0.06454 0.00106 3.12792 0.00025 3.13961 -3.12689 0.01247 -1.97620 0.12642 2.23372 1.15010 -3.03047 -0.92317 -2.05972 0.04250 2.15007 1.08398 -3.09699 -0.98942 1.00115 -1.05520 3.11733 -2.14022 2.08662 -0.02404 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 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00004 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00003 -0.00001 -0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00003 0.00002 -0.00002 0.00000 -0.00003 -0.00000 -0.00006 -0.00009 -0.00004 -0.00005 -0.00000 -0.00000 -0.00001 -0.00000 -0.00008 -0.00010 -0.00007 -0.00009 -0.00007 -0.00009 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00003 0.00003 0.00003 0.00003 -0.00007 -0.00004 -0.00007 -0.00004 0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00006 -0.00002 0.00003 -0.00005 0.00000 -0.00001 0.00008 0.00006 0.00045 0.00044 0.00044 0.00037 0.00036 0.00036 -0.00015 -0.00013 -0.00015 -0.00014 -0.00012 -0.00014 0.00014 0.00011 0.00012 0.00013 0.00010 0.00011 0.00002 0.00001 0.00000 -0.00000 -0.00004 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00003 -0.00001 -0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00003 0.00002 -0.00002 0.00000 -0.00003 -0.00000 -0.00006 -0.00009 -0.00004 -0.00005 -0.00000 -0.00000 -0.00001 -0.00000 -0.00008 -0.00010 -0.00007 -0.00009 -0.00007 -0.00009 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00003 0.00003 0.00003 0.00003 -0.00007 -0.00004 -0.00007 -0.00004 0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00006 -0.00002 0.00003 -0.00005 0.00000 -0.00001 0.00008 0.00006 0.00045 0.00044 0.00044 0.00037 0.00036 0.00036 -0.00015 -0.00013 -0.00015 -0.00014 -0.00012 -0.00014 0.00014 0.00011 0.00012 0.00013 0.00010 0.00011 2.56852 2.64164 2.58751 2.28047 2.56594 2.49401 2.89978 2.92010 2.90575 2.91980 2.60786 2.69018 2.06765 2.06541 2.06824 2.06720 2.06704 2.06638 2.06821 2.06528 2.06780 2.67717 2.04097 2.68433 2.67734 2.57846 2.04600 2.67484 2.59337 2.71348 2.83931 2.83974 2.06879 2.05878 2.06612 2.06975 2.05951 2.06870 2.82397 2.06524 2.06588 2.05631 2.06604 2.07395 1.90523 1.95818 1.90785 1.89110 1.90938 1.89160 2.14883 2.07390 2.06045 1.93506 1.95396 1.91944 1.88590 1.88758 1.87974 1.95204 1.95165 1.90913 1.89225 1.87799 1.87788 1.91933 1.95426 1.93560 1.87919 1.88718 1.88606 2.11663 2.10962 2.05694 2.11159 2.15951 2.01206 2.10544 2.11539 2.06236 2.15617 2.10457 2.02244 2.07508 2.05829 2.14982 2.04917 2.09744 2.13552 2.03845 2.13771 2.10693 2.15022 2.04789 2.08508 1.92914 1.95133 1.93643 1.88667 1.87109 1.88642 1.93682 1.92060 1.93854 1.89851 1.86612 1.90186 2.13738 1.93055 2.21525 1.91251 1.90934 1.91659 1.87915 1.92434 1.92152 -1.61044 1.57952 -0.02275 3.11904 -0.00194 3.13389 0.00016 -3.13924 2.09320 -1.04499 -0.00325 -3.14143 -2.10208 1.04292 -1.04880 1.05868 -3.13550 1.08842 -3.08727 -0.99827 -3.13576 -1.02827 1.06073 -1.06257 1.06347 -3.14134 3.11598 -1.04116 1.03721 1.04567 -3.11147 -1.03309 3.13606 -1.05869 1.04959 -1.06178 1.02665 3.13493 0.99691 3.08534 -1.08956 -3.13343 0.00670 0.00478 -3.13828 3.13705 -0.00214 -0.00131 -3.14050 -0.00480 3.12871 3.13821 -0.01147 3.13725 0.00117 0.00309 -3.13298 0.05455 -3.13655 -3.09471 -0.00262 -3.14081 -0.00232 -0.00155 3.13694 0.00460 -3.13391 3.14085 0.00234 3.09184 -0.06456 0.00109 3.12787 0.00025 3.13960 -3.12681 0.01254 -1.97575 0.12686 2.23416 1.15047 -3.03011 -0.92281 -2.05987 0.04236 2.14991 1.08383 -3.09712 -0.98956 1.00129 -1.05509 3.11745 -2.14009 2.08672 -0.02393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000751 0.000162 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.736496e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 15 16 16 17 18 18 18 19 19 19 20 21 21 21 14 15 20 20 13 17 6 7 8 9 10 12 22 23 24 25 26 27 28 29 30 11 31 13 15 14 32 14 16 17 18 19 33 34 35 36 37 38 21 39 40 41 1.3592 1.3979 1.3693 1.2068 1.3579 1.3198 1.5345 1.5453 1.5377 1.5451 1.38 1.4236 1.0942 1.093 1.0945 1.0939 1.0938 1.0935 1.0944 1.0929 1.0942 1.4167 1.08 1.4205 1.4168 1.3645 1.0827 1.4155 1.3724 1.4359 1.5025 1.5027 1.0948 1.0895 1.0933 1.0953 1.0898 1.0947 1.4944 1.0929 1.0932 1.0881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A69 A70 A71 A72 A73 A74 15 13 6 6 6 7 7 8 5 5 10 5 5 5 22 22 23 5 5 5 25 25 26 5 5 5 28 28 29 6 6 11 10 10 13 6 6 14 4 4 11 1 1 12 2 2 11 15 15 17 4 4 16 16 16 16 33 33 34 17 17 17 36 36 37 2 2 3 20 20 20 39 39 40 2 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 20 17 7 8 9 8 9 9 10 12 12 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 13 15 15 14 32 32 11 14 14 12 13 13 11 16 16 17 18 18 16 19 19 33 34 35 34 35 35 36 37 38 37 38 38 3 21 21 39 40 41 40 41 41 118.3765 118.8271 109.1616 112.1959 109.3114 108.3521 109.3994 108.3806 123.1188 118.8254 118.0555 110.8701 111.9532 109.9753 108.0546 108.1507 107.7015 111.8432 111.8205 109.3845 108.4185 107.6016 107.595 109.9691 111.9701 110.9013 107.6701 108.1279 108.064 121.2735 120.8727 117.8538 120.9848 123.7305 115.2833 120.6327 121.2032 118.164 123.5396 120.5815 115.8781 118.8934 117.9317 123.1747 117.4082 120.175 122.3558 116.7947 122.4822 120.7176 123.1993 117.3343 119.4663 110.5318 111.8032 110.9473 108.0986 107.2058 108.0846 110.9705 110.0421 111.0708 108.7769 106.9213 108.9696 122.4629 110.6114 126.9257 109.577 109.3958 109.8133 107.6671 110.2581 110.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 20 20 15 15 17 17 13 13 7 7 8 8 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 12 12 5 5 10 10 6 6 31 31 10 10 15 15 10 10 13 13 6 6 32 32 4 4 11 11 2 2 11 11 15 15 18 18 15 15 15 17 17 17 4 4 4 16 16 16 2 2 2 3 3 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 15 15 20 20 13 13 17 17 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 11 16 3 21 11 14 16 19 10 12 10 12 10 12 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 31 11 31 14 32 14 32 13 15 13 15 4 14 4 14 2 16 2 16 1 13 1 13 1 12 1 12 17 18 17 18 4 19 4 19 33 34 35 33 34 35 36 37 38 36 37 38 39 40 41 39 40 -92.2683 90.5049 -1.3013 178.7108 -0.1108 179.5589 0.0097 -179.865 119.9359 -59.8678 -0.1817 -179.9855 -120.4363 59.7599 -60.0927 60.6575 -179.6513 62.3621 -176.8877 -57.1965 -179.666 -58.9158 60.7754 -60.8825 60.9311 -179.9869 178.5304 -59.656 59.426 59.9109 -178.2754 -59.1935 179.6833 -60.6582 60.1372 -60.8356 58.8229 179.6182 57.1184 176.7769 -62.4277 -179.5316 0.3845 0.2736 -179.8104 179.7385 -0.1241 -0.0753 -179.9379 -0.2737 179.2631 179.8078 -0.6554 179.7494 0.0655 0.1754 -179.5085 3.1295 -179.7086 -177.3096 -0.1477 -179.9554 -0.1333 -0.0887 179.7334 0.2646 -179.559 179.9586 0.135 177.1461 -3.698 0.0606 179.2165 0.0142 179.8864 -179.1574 0.7147 -113.2278 7.2434 127.9828 65.8957 -173.6331 -52.8937 -118.0131 2.4349 123.1899 62.1073 -177.4447 -56.6897 57.3616 -60.4584 178.6098 -122.6257 119.5543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 603 A 582 A 582 916 603 77 77 1711.4048257242 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0430451417 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.015743 0.000000 6.558484 2.259427 0.000000 2.743149 4.176734 4.860068 0.000000 4.890943 5.241935 5.761170 5.754765 0.000000 3.657241 4.228139 4.871160 4.222030 1.534501 0.000000 5.185908 6.246508 6.262515 6.397135 1.545253 2.509803 0.000000 6.187802 4.937700 5.441215 6.544479 1.537665 2.549875 2.499694 0.000000 5.191087 6.239895 7.106735 6.411422 1.545093 2.512003 2.522139 2.500012 0.000000 4.127319 2.848409 3.696276 3.730338 2.563828 1.380021 3.600878 2.881885 3.606491 0.000000 3.644867 2.405152 3.380968 2.448039 3.867246 2.437487 4.763776 4.296809 4.774272 1.416699 0.000000 2.345496 5.040981 5.630621 3.671512 2.547101 1.423576 3.049702 3.870863 3.051694 2.403955 2.785385 0.000000 2.377666 3.672418 4.423998 1.357856 4.398089 2.864637 5.095496 5.214072 5.105528 2.469165 1.420474 2.445185 0.000000 1.359192 4.807809 5.433129 2.408937 3.809773 2.422352 4.316730 4.971638 4.322436 2.768224 2.403410 1.364465 1.415460 0.000000 4.773942 1.397888 2.689826 2.779826 5.062401 3.752909 5.986737 5.177970 6.004159 2.498688 1.416792 4.200496 2.396688 3.676035 0.000000 4.983023 2.401243 3.335608 2.424657 6.290657 4.880980 7.143147 6.524360 7.163718 3.754354 2.443720 5.030961 2.760754 4.175622 1.372351 0.000000 4.062754 3.688917 4.408808 1.319776 6.531240 5.014596 7.264480 7.075776 7.283412 4.194473 2.779181 4.749915 2.305154 3.606561 2.392035 1.435910 0.000000 6.441555 2.883604 3.634693 3.781867 7.583211 6.250335 8.457995 7.618732 8.487335 5.019579 3.834215 6.510962 4.262083 5.677302 2.521030 1.502509 2.554109 0.000000 4.950724 4.938435 5.506015 2.412754 7.999915 6.473064 8.680894 8.578118 8.702678 5.696545 4.281789 6.072832 3.670547 4.820228 3.771339 2.538294 1.502735 2.942708 0.000000 6.760109 1.369254 1.206776 5.004280 5.588540 4.753535 6.356002 5.097860 6.800903 3.442649 3.232299 5.667604 4.487282 5.542938 2.376618 3.222293 4.499011 3.445067 5.666654 0.000000 8.086759 2.355560 2.419992 6.405148 6.212679 5.665257 7.044294 5.371642 7.358688 4.405014 4.482422 6.768241 5.827437 6.813369 3.668909 4.506498 5.863069 4.457526 6.980929 1.494382 0.000000 5.366610 5.934593 5.586300 6.280293 2.188525 2.759683 1.094154 2.764673 3.484680 3.548568 4.620178 3.372443 5.036060 4.446974 5.720867 6.855121 7.046371 8.099553 8.443932 5.836271 6.554641 0.000000 4.618803 6.794214 6.824037 6.247968 2.201178 2.779934 1.092968 3.472187 2.777128 4.036509 4.997615 2.770523 5.020238 4.000674 6.321897 7.353248 7.259247 8.748160 8.599885 6.998491 7.834599 1.770032 0.000000 6.199592 7.065114 7.067086 7.473907 2.177418 3.465685 1.094463 2.708732 2.763056 4.509308 5.758434 4.063103 6.159384 5.369055 6.936546 8.142299 8.324417 9.419825 9.754547 7.111361 7.634672 1.772319 1.766314 0.000000 6.404197 4.523859 5.435515 6.488459 2.193798 2.831625 3.474234 1.093913 2.757205 2.840315 4.175326 4.181991 5.209258 5.143179 4.900733 6.249347 6.905213 7.258934 8.396316 4.862734 5.000732 3.781548 4.347660 3.722353 0.000000 6.402276 4.534527 4.652138 6.481093 2.193451 2.831626 2.754290 1.093828 3.474128 2.838429 4.170056 4.181738 5.204762 5.141247 4.889484 6.236376 6.894269 7.238679 8.383504 4.423457 4.675694 2.567995 3.782210 3.051517 1.774604 0.000000 7.036645 5.964734 6.381484 7.594507 2.162463 3.487914 2.715591 1.093478 2.714106 3.967358 5.383790 4.691772 6.251956 5.892423 6.265606 7.615655 8.161544 8.690306 9.663158 6.046995 6.168712 3.097663 3.715173 2.464258 1.765156 1.765013 0.000000 6.204324 7.058658 7.833137 7.486270 2.177188 3.467217 2.763413 2.708419 1.094449 4.513527 5.766978 4.064849 6.167753 5.373879 6.951398 8.160259 8.340994 9.446097 9.774058 7.515749 7.928396 3.770736 3.117544 2.552449 3.054449 3.720840 2.461960 0.000000 4.625975 6.789131 7.625285 6.264386 2.201192 2.782915 2.776570 3.472426 1.092898 4.042701 5.009149 2.773900 5.032050 4.008280 6.340093 7.375111 7.280106 8.778604 8.623892 7.415547 8.126116 3.787582 2.583676 3.115856 3.785033 4.347344 3.713610 1.765893 0.000000 5.374685 5.923072 7.115868 6.305090 2.188834 2.763303 3.485021 2.766123 1.094231 3.558713 4.638921 3.375266 5.053360 4.456163 5.752438 6.892069 7.079825 8.152383 8.482262 6.643963 7.125006 4.340333 3.787963 3.770943 2.572356 3.783677 3.096402 1.772115 1.770142 0.000000 5.207001 2.497321 3.385355 4.589120 2.795688 2.144888 3.893374 2.496762 3.896641 1.080033 2.145523 3.397996 3.428810 3.847823 2.717260 4.084459 4.824942 5.123111 6.312887 2.910350 3.584063 3.762770 4.563083 4.636175 2.276863 2.277143 3.569054 4.638436 4.566813 3.769201 0.000000 2.543156 6.108520 6.622117 4.513215 2.756268 2.189934 2.914084 4.258537 2.913210 3.395883 3.867496 1.082696 3.405731 2.104413 5.281700 6.074554 5.683649 7.564300 6.924513 6.697891 7.760678 3.447342 2.297617 3.809434 4.692871 4.693123 4.886944 3.809253 2.297310 3.445614 4.313684 0.000000 6.802304 3.581624 3.670488 4.137450 8.158965 6.816914 8.878673 8.220765 9.171994 5.625870 4.428339 7.013552 4.739317 6.127662 3.195307 2.147048 2.899189 1.094751 2.984364 3.796929 4.850476 8.410317 9.138660 9.857933 7.970162 7.736790 9.286826 10.125684 9.432121 8.935750 5.754334 8.044081 0.000000 7.107862 2.442161 3.323054 4.578927 7.556012 6.358200 8.495389 7.372379 8.490736 5.030732 4.066211 6.843401 4.803331 6.190805 2.651720 2.158798 3.464371 1.089454 4.018822 2.876815 3.610699 8.120307 8.914320 9.386782 6.936414 6.944505 8.406282 9.382024 8.911085 8.112245 4.902140 7.921681 1.768166 0.000000 6.785308 3.694514 4.713082 4.087997 8.275750 6.910395 9.232835 8.365805 9.040426 5.730034 4.498036 7.069271 4.752300 6.146458 3.279742 2.151172 2.818866 1.093346 2.804487 4.425773 5.318960 8.958749 9.472132 10.203158 7.924729 8.083064 9.438936 10.026901 9.281491 8.614578 5.886256 8.096182 1.761251 1.766870 0.000000 5.643868 5.160162 6.040856 3.130574 8.538405 7.030121 9.361018 9.041666 9.137899 6.186669 4.789478 6.699883 4.307576 5.482861 4.135028 2.859737 2.153115 2.931013 1.095263 6.015316 7.198189 9.188833 9.322263 10.413475 8.735311 8.903151 10.127988 10.210794 9.094162 8.793709 6.725909 7.567952 3.162457 3.947900 2.392620 0.000000 4.573053 5.800653 6.303999 2.487130 8.241337 6.708600 8.826086 8.990069 8.858848 6.131507 4.756903 6.081493 3.844308 4.745850 4.528942 3.440683 2.137410 4.020207 1.089845 6.539426 7.906702 8.638989 8.609452 9.913060 8.878944 8.858685 10.053931 9.942586 8.645327 8.696218 6.877479 6.808884 4.019998 5.089827 3.868802 1.776459 0.000000 5.690599 5.143227 5.326393 3.160832 8.544665 7.040573 9.131328 9.036142 9.387370 6.186535 4.790230 6.724595 4.329621 5.515077 4.111479 2.824450 2.153941 2.848868 1.094708 5.637320 6.938369 8.771365 9.093681 10.203252 8.902649 8.716506 10.122045 10.435596 9.358399 9.224656 6.715968 7.597627 2.488331 3.920996 2.841661 1.759529 1.778145 0.000000 8.596538 2.601355 3.122075 6.687055 7.017444 6.387242 7.963504 6.199057 8.050392 5.068063 4.964704 7.431450 6.262277 7.360149 3.941011 4.556197 5.980518 4.207768 6.960502 2.126508 1.092879 7.537202 8.724248 8.572901 5.689798 5.607365 7.005661 8.653907 8.806504 7.695089 4.299909 8.457024 4.668205 3.208894 4.921923 7.019909 7.955300 6.908633 0.000000 8.065624 2.622143 3.105533 6.665225 5.605399 5.268417 6.528615 4.598046 6.660403 4.111096 4.494578 6.501385 5.905804 6.737416 3.943543 4.992032 6.288706 5.158071 7.525411 2.124469 1.093218 6.148810 7.392071 7.020146 4.134150 3.987786 5.319780 7.143564 7.512284 6.388213 3.135349 7.438405 5.686174 4.350462 5.959902 7.728341 8.399473 7.615451 1.764849 0.000000 8.758561 3.288454 2.589006 7.122843 6.751011 6.305102 7.397656 5.844633 8.000407 5.122618 5.252048 7.417036 6.556721 7.500848 4.487300 5.257334 6.578496 5.128823 7.643038 2.125936 1.088148 6.783614 8.222385 7.929523 5.617670 5.006956 6.551925 8.500453 8.782320 7.874026 4.302687 8.374232 5.325153 4.303461 6.049030 7.933537 8.561010 7.475453 1.789409 1.787910 0.000000 C17H20FNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.18580319999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8646,-3.616,.3926;-1.5173,1.8134,-.6259;-1.6709,2.3166,1.5714;-1.5234,-2.3044,.0731;3.5202,.4613,-.1025;2.1469,-.2227,-.0733;4.2276,.2369,1.2528;3.4098,1.9756,-.3461;4.3732,-.1534,-1.2347;.9603,.4608,-.244;-.2873,-.209,-.1999;2.0847,-1.6282,.1438;-.3571,-1.6112,.0164;.8829,-2.2733,.1822;-1.536,.4425,-.3533;-2.7288,-.2339,-.2999;-2.66,-1.6508,-.0773;-4.0553,.4567,-.445;-3.9304,-2.4504,-.0055;-1.5786,2.6871,.4266;-1.5157,4.0994,-.0577;3.64,.6586,2.0738;4.3862,-.8245,1.4601;5.2071,.7251,1.2487;2.9383,2.1999,-1.3073;2.8397,2.4739,.4432;4.411,2.4151,-.3584;5.354,.3311,-1.2689;4.5369,-1.224,-1.0881;3.8905,-.014,-2.2068;.9546,1.5273,-.4147;2.984,-2.2144,.2849;-4.6168,.4108,.4936;-3.9381,1.5047,-.7184;-4.6663,-.0277,-1.2115;-4.48,-2.3989,-.9515;-3.7032,-3.4939,.2119;-4.5965,-2.0619,.7715;-2.3294,4.2809,-.7643;-.5735,4.2596,-.5885;-1.5901,4.7824,.7862; 0.3982414 0.2467466 0.1642341 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= 582 RedAO= T EigKep= 1.20D-06 NBF= 582 NBsUse= 577 1.00D-06 EigRej= 6.43D-07 NBFU= 577 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= 602 602 602 602 602 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -965.256957365327 -965.256957365 1 9.611569863432e+02 -5.674734819689e+03 2.036957945007e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414838772 LenY= 1414474560 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 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. 12681 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= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 3.85D-14 1.00D-09 XBig12= 3.63D+02 1.24D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 3.85D-14 1.00D-09 XBig12= 6.27D+01 2.55D+00. 123 vectors produced by pass 2 Test12= 3.85D-14 1.00D-09 XBig12= 4.37D-01 1.03D-01. 123 vectors produced by pass 3 Test12= 3.85D-14 1.00D-09 XBig12= 1.77D-03 5.38D-03. 123 vectors produced by pass 4 Test12= 3.85D-14 1.00D-09 XBig12= 4.05D-06 1.48D-04. 101 vectors produced by pass 5 Test12= 3.85D-14 1.00D-09 XBig12= 6.03D-09 5.25D-06. 37 vectors produced by pass 6 Test12= 3.85D-14 1.00D-09 XBig12= 8.00D-12 2.64D-07. 3 vectors produced by pass 7 Test12= 3.85D-14 1.00D-09 XBig12= 1.01D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 756 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 405.419 10.060 308.503 6.275 -10.802 205.568 425.797 6.780 341.138 7.085 -17.854 238.387 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT60545.100S 2024-09-19T15:19:28.000 -24.69461 -19.18924 -19.13335 -14.31615 -10.32528 -10.26323 -10.25496 -10.22680 -10.22137 -10.19985 -10.19888 -10.19324 -10.19021 -10.18272 -10.17984 -10.17832 -10.16874 -10.16231 -10.15352 -10.15322 -10.15234 -1.23172 -1.13201 -1.04791 -0.95911 -0.87182 -0.83223 -0.82084 -0.78314 -0.76325 -0.75423 -0.71407 -0.70778 -0.68254 -0.68236 -0.65389 -0.63573 -0.62258 -0.58236 -0.56545 -0.54620 -0.52160 -0.51419 -0.50682 -0.49677 -0.49362 -0.47836 -0.47651 -0.46677 -0.44744 -0.43882 -0.43767 -0.42740 -0.42430 -0.41953 -0.40857 -0.40593 -0.40496 -0.39835 -0.39590 -0.39163 -0.38880 -0.38564 -0.38256 -0.37459 -0.37051 -0.36252 -0.34214 -0.33881 -0.32800 -0.32330 -0.32177 -0.30662 -0.29776 -0.27275 -0.25071 -0.23519 -0.06035 -0.03151 -0.01641 -0.00020 0.01193 0.01219 0.01413 0.02691 0.03180 0.03263 0.03717 0.04358 0.04890 0.04992 0.05400 0.05497 0.05924 0.06143 0.06714 0.06837 0.07238 0.07269 0.07919 0.08009 0.08362 0.09047 0.09187 0.09564 0.09783 0.10489 0.10611 0.10786 0.11459 0.11911 0.12368 0.13010 0.13124 0.13286 0.13397 0.13702 0.14141 0.14590 0.15378 0.15482 0.16008 0.16276 0.16366 0.16732 0.17168 0.17367 0.17772 0.17856 0.18142 0.18620 0.19054 0.19560 0.20084 0.20339 0.20421 0.20571 0.21189 0.21426 0.21564 0.21898 0.22173 0.22539 0.22675 0.23028 0.23434 0.23577 0.24036 0.24220 0.24606 0.24696 0.24788 0.25465 0.25598 0.26360 0.26460 0.26634 0.26868 0.27092 0.27579 0.27739 0.28028 0.28155 0.28644 0.28933 0.29157 0.29578 0.30016 0.30279 0.30415 0.30689 0.31262 0.31876 0.32357 0.32913 0.33006 0.33761 0.33894 0.34151 0.34941 0.35349 0.35511 0.36135 0.36715 0.37191 0.37727 0.38175 0.38705 0.39019 0.39600 0.39674 0.41249 0.42298 0.42582 0.42657 0.43137 0.43749 0.44398 0.45247 0.46035 0.46652 0.46751 0.47310 0.48106 0.48820 0.49538 0.50690 0.51686 0.52192 0.53076 0.53446 0.53940 0.54304 0.55608 0.55838 0.55872 0.56342 0.56896 0.58132 0.59524 0.59834 0.60557 0.61010 0.61470 0.61822 0.62107 0.63015 0.63592 0.63742 0.64305 0.64796 0.65433 0.65896 0.66374 0.66907 0.67251 0.67917 0.68141 0.68560 0.68668 0.69127 0.69860 0.70093 0.70935 0.71286 0.72258 0.72489 0.72958 0.73406 0.73896 0.73987 0.74433 0.74573 0.76035 0.76371 0.77261 0.77439 0.77749 0.78591 0.79263 0.80134 0.80583 0.82838 0.83275 0.85417 0.86218 0.87447 0.88578 0.89981 0.90408 0.91623 0.92432 0.93149 0.94043 0.95261 0.95529 0.96197 0.97564 0.98048 0.98750 0.99033 1.00683 1.01058 1.01298 1.01791 1.03276 1.04252 1.05499 1.07339 1.07553 1.08034 1.09715 1.10470 1.10991 1.11913 1.14132 1.14953 1.15744 1.16796 1.17466 1.18599 1.19677 1.20616 1.21166 1.22845 1.24000 1.24745 1.25246 1.25976 1.28984 1.30837 1.32648 1.33448 1.34441 1.36134 1.36811 1.39554 1.41392 1.42874 1.43315 1.44110 1.44387 1.44637 1.45235 1.45926 1.46471 1.46759 1.46929 1.47448 1.48864 1.49347 1.50422 1.50914 1.51130 1.51842 1.52945 1.54287 1.55103 1.55637 1.56147 1.56485 1.57286 1.57393 1.57844 1.57934 1.58349 1.59867 1.60359 1.61420 1.62799 1.63336 1.63756 1.64692 1.65284 1.65690 1.65815 1.66763 1.67356 1.68884 1.69210 1.70015 1.70534 1.70842 1.72573 1.73223 1.74810 1.75236 1.76392 1.77381 1.78300 1.78582 1.79151 1.79817 1.80265 1.82159 1.83481 1.83848 1.84511 1.85334 1.87846 1.88196 1.89819 1.90104 1.90999 1.91819 1.93212 1.95137 1.96146 1.96340 1.98027 1.99295 2.00069 2.00588 2.02741 2.03279 2.04567 2.05135 2.08095 2.08522 2.10143 2.11559 2.12159 2.12784 2.14090 2.14959 2.16237 2.16523 2.17770 2.18611 2.20103 2.22146 2.22880 2.23485 2.25116 2.27225 2.28398 2.29668 2.30588 2.31802 2.32141 2.36039 2.36558 2.39712 2.40880 2.43204 2.44738 2.45131 2.46279 2.47405 2.48868 2.49697 2.50116 2.51439 2.51472 2.52237 2.53005 2.53721 2.54514 2.55013 2.55422 2.55757 2.56027 2.56845 2.57597 2.58615 2.59111 2.59303 2.60281 2.62011 2.62628 2.63130 2.64015 2.66229 2.66917 2.67694 2.68569 2.69601 2.70373 2.71563 2.72293 2.73069 2.75113 2.76021 2.76589 2.77033 2.78868 2.79875 2.82008 2.84503 2.85297 2.86434 2.87512 2.89391 2.90489 2.91400 2.91850 2.93201 2.94572 2.95111 2.97018 2.97544 3.00882 3.02569 3.03371 3.05341 3.07252 3.08130 3.10909 3.11756 3.13387 3.14829 3.16330 3.17867 3.20494 3.20961 3.21627 3.23224 3.25416 3.26972 3.27947 3.29208 3.31782 3.36357 3.39755 3.42445 3.43385 3.49929 3.54987 3.57574 3.63293 3.64146 3.66964 3.69796 3.76434 3.77871 3.78387 3.78514 3.79137 3.80433 3.81331 3.82230 3.83025 3.83292 3.84571 3.84819 3.87091 3.88136 3.89511 3.90458 3.95834 3.98274 4.02854 4.07451 4.08139 4.13043 4.17023 4.19494 4.24820 4.27438 4.28627 4.37488 4.40685 4.48139 4.59224 4.87062 4.89011 5.08021 5.17770 5.20168 5.30159 5.38458 5.68719 5.91104 6.34300 6.48381 6.76257 23.56647 23.77550 23.82410 23.85178 23.88873 23.91341 23.95992 23.96425 23.97698 23.98121 23.98872 24.00777 24.01258 24.02523 24.10819 24.12313 24.17847 35.72789 49.95451 49.98315 66.81338 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 F O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.203140 -0.053282 -0.298693 -0.006739 0.573423 0.115454 -0.640958 -0.587054 -0.615492 -0.233204 0.397880 -0.116362 -0.487599 -0.625964 0.285565 1.022917 -0.658251 -0.163932 -0.672135 0.134473 -0.538745 0.151612 0.155308 0.153525 0.151956 0.152959 0.163736 0.153881 0.154408 0.149350 0.158979 0.168723 0.195787 0.169474 0.174385 0.183211 0.171923 0.177025 0.197799 0.195860 0.191937 -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 F O O N C C C C C C C C C C C C C C C C C -0.203140 -0.053282 -0.298693 -0.006739 0.573423 0.115454 -0.180513 -0.118402 -0.157854 -0.074224 0.397880 0.052360 -0.487599 -0.625964 0.285565 1.022917 -0.658251 0.375715 -0.139976 0.134473 0.046850 -0.00000 -1.29821676e-01 2.29236963e+00 -1.17790151e+00 4.05419340e+02 1.00603673e+01 3.08503187e+02 6.27480606e+00 -1.08017203e+01 2.05567543e+02 -6.6828 -0.0007 -0.0002 0.0007 3.2324 5.9151 37.0648 40.7105 48.8074 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.8313 40.3792 48.6989 64.6276 79.6988 98.1914 101.7913 122.5473 134.6409 144.6055 184.0048 202.3322 234.1977 237.7643 241.2676 254.7691 283.9446 296.3399 315.7309 330.6735 335.8819 348.6275 349.9143 367.9759 389.3944 392.5882 437.2734 453.4869 495.4525 516.1438 535.4769 546.6786 570.4448 582.3814 604.8140 615.6553 662.4332 674.9546 690.4388 731.2849 745.2406 800.1949 823.6513 874.3003 884.3085 900.5168 916.3640 936.2736 940.0572 949.3431 974.1547 974.3285 1018.9893 1027.2168 1036.7084 1045.8467 1053.1807 1063.7663 1067.5003 1077.4062 1115.6298 1130.7705 1194.8974 1214.3804 1220.4151 1227.2258 1258.8411 1268.0800 1298.6237 1333.3134 1371.9276 1396.1841 1400.6444 1402.3584 1407.3044 1409.7933 1416.8056 1428.9228 1445.5496 1452.3769 1453.8412 1456.7633 1466.7331 1471.6434 1477.7564 1481.5157 1481.7951 1485.4752 1495.9612 1498.9337 1500.4915 1510.5935 1522.3788 1591.7712 1647.7687 1669.9828 1766.2062 3017.7248 3017.9678 3024.7771 3025.4650 3032.6360 3049.2989 3074.4494 3081.4101 3082.3386 3083.0936 3087.2404 3088.7807 3091.8477 3093.8911 3112.1987 3128.2860 3131.4599 3160.1197 3198.7690 3225.9698 7.3906 3.4492 3.6124 2.7956 4.1621 3.4674 1.1064 1.1875 3.1275 3.2924 3.1232 1.4357 4.3242 1.3928 2.3453 3.4378 1.3328 2.4839 2.6617 3.5740 2.7319 1.1819 3.5452 3.6558 2.8326 3.3304 3.7185 3.7655 3.8042 4.0678 5.5736 5.6098 3.7928 4.1956 3.2331 4.9900 4.4748 4.2753 3.3180 5.7554 6.2228 5.9634 3.2658 4.8810 3.1938 1.8691 1.4375 1.7396 3.0019 1.9204 2.1458 1.5698 1.6718 2.0202 1.4593 1.4737 1.3805 1.7675 1.6766 2.5614 2.8874 1.9351 3.8839 4.3790 2.6619 2.6534 3.2188 2.5923 2.0630 5.2038 3.6503 1.3683 1.3240 1.2095 1.5016 1.6658 1.7397 1.2346 4.2219 1.5261 1.0800 1.0508 1.0910 1.3329 1.0454 1.1035 1.2804 1.1621 1.1062 1.1162 1.0514 1.0827 3.2042 6.8954 8.2380 7.3251 11.4283 1.0349 1.0349 1.0391 1.0362 1.0409 1.0367 1.0995 1.1028 1.1026 1.0990 1.1029 1.1015 1.1021 1.1015 1.1004 1.1008 1.0987 1.1041 1.0912 1.0893 0.0059 0.0033 0.0050 0.0069 0.0156 0.0197 0.0068 0.0105 0.0334 0.0406 0.0623 0.0346 0.1397 0.0464 0.0804 0.1315 0.0633 0.1285 0.1563 0.2303 0.1816 0.0846 0.2557 0.2917 0.2531 0.3024 0.4189 0.4562 0.5502 0.6385 0.9416 0.9878 0.7272 0.8384 0.6968 1.1144 1.1569 1.1475 0.9319 1.8134 2.0362 2.2498 1.3054 2.1983 1.4715 0.8930 0.7112 0.8985 1.5630 1.0197 1.1998 0.8780 1.0228 1.2560 0.9241 0.9497 0.9021 1.1784 1.1257 1.7518 2.1174 1.4578 3.2672 3.8048 2.3359 2.3545 3.0053 2.4560 2.0498 5.4505 4.0480 1.5715 1.5303 1.4014 1.7522 1.9507 2.0575 1.4852 5.1979 1.8966 1.3449 1.3138 1.3829 1.7007 1.3451 1.4271 1.6564 1.5109 1.4586 1.4776 1.3947 1.4557 4.3754 10.2937 13.1785 12.0361 21.0046 5.5525 5.5536 5.6016 5.5881 5.6402 5.6797 6.1230 6.1694 6.1723 6.1550 6.1933 6.1916 6.2075 6.2121 6.2796 6.3472 6.3476 6.4964 6.5785 6.6792 1.9205 0.2836 1.5502 7.3027 2.1842 0.7757 0.0360 0.3756 4.0409 1.9185 0.8176 0.2872 2.1388 1.3400 0.3428 0.8972 0.2915 3.4230 1.2345 1.2429 1.8969 0.1353 0.9622 2.7772 1.6989 0.6333 5.0071 0.8050 5.1171 1.5153 2.4179 5.0696 28.6276 3.5056 4.1934 5.9742 5.2839 19.1387 10.6815 9.4492 4.0780 2.5778 15.4158 32.4234 71.7224 14.4657 10.4816 4.5618 11.5828 6.1631 97.4389 50.0995 51.9103 251.0664 4.6737 6.7691 0.0574 13.3065 6.2870 99.7812 114.8960 13.9268 418.8554 289.4901 7.4875 13.3383 3.9114 36.1946 62.3022 28.2444 38.2207 132.0792 6.3579 11.0237 18.4498 59.3662 34.7262 3.8445 71.3414 13.4343 27.1043 17.7579 4.6547 14.9324 0.0044 11.2844 20.3058 0.6644 7.6831 17.3059 10.0232 11.1687 184.0230 8.9077 162.2308 21.6544 471.4986 50.0902 43.2650 21.5223 29.0096 27.3901 0.0313 14.6405 9.8375 14.5264 14.4206 48.5805 138.8909 22.7375 85.9350 1.4265 20.9609 14.8483 6.5064 3.0515 1.4103 -0.01 0.01 0.00 -0.11 -0.03 -0.02 0.52 -0.01 0.02 -0.02 -0.03 -0.03 -0.07 0.06 0.03 -0.06 0.03 0.00 -0.11 0.11 0.06 -0.10 0.06 -0.00 -0.02 0.06 0.07 -0.07 0.01 -0.02 -0.06 -0.01 -0.02 -0.04 0.03 0.01 -0.04 -0.01 -0.01 -0.03 0.01 -0.00 -0.07 -0.03 -0.01 -0.06 -0.05 -0.00 -0.03 -0.05 -0.03 -0.07 -0.07 0.01 -0.02 -0.07 -0.05 0.22 -0.02 -0.01 0.17 -0.03 -0.03 -0.15 0.11 0.03 -0.10 0.11 0.09 -0.13 0.13 0.08 -0.08 0.02 -0.02 -0.13 0.06 -0.03 -0.11 0.08 0.01 -0.03 0.08 0.10 -0.00 0.07 0.10 0.01 0.03 0.05 -0.07 0.01 -0.03 -0.03 0.05 0.03 -0.14 -0.24 -0.04 -0.08 -0.02 0.19 0.01 0.04 -0.12 -0.05 -0.00 -0.02 -0.00 -0.08 -0.13 -0.00 -0.13 0.01 0.08 -0.01 0.08 0.10 -0.05 -0.15 0.30 -0.02 -0.02 0.01 -0.03 -0.10 -0.01 -0.02 -0.04 0.03 0.10 -0.06 0.00 -0.01 0.02 -0.01 0.00 0.05 -0.00 -0.00 0.02 0.05 -0.16 -0.00 -0.02 0.03 0.25 -0.05 0.14 -0.05 -0.00 -0.00 0.03 -0.00 -0.01 0.02 0.00 -0.01 -0.04 0.00 -0.01 -0.00 0.00 -0.02 -0.05 -0.00 -0.01 0.02 -0.00 -0.01 0.04 -0.00 -0.01 0.05 -0.01 -0.01 0.05 -0.00 -0.01 0.10 0.01 0.03 -0.09 -0.00 0.01 -0.17 0.08 -0.27 0.07 0.08 -0.18 -0.14 0.04 -0.14 0.02 -0.04 0.15 0.28 -0.01 -0.07 0.32 -0.02 0.04 0.29 -0.05 0.14 -0.03 -0.06 0.12 -0.20 -0.09 0.27 -0.02 -0.01 0.00 0.06 0.01 -0.02 -0.08 0.01 -0.00 0.06 -0.01 -0.01 0.04 -0.01 -0.02 0.06 -0.03 -0.01 0.12 0.00 -0.00 0.10 0.02 0.00 0.12 -0.00 -0.04 -0.18 -0.00 -0.02 -0.17 -0.01 0.05 -0.21 -0.01 0.03 0.15 -0.01 0.00 0.01 0.03 -0.03 0.03 -0.00 0.00 0.02 -0.00 0.00 -0.04 -0.01 0.01 0.06 0.15 -0.08 -0.13 -0.01 0.02 0.06 -0.14 0.05 -0.17 -0.01 0.01 0.06 -0.01 0.01 0.05 -0.01 0.02 0.09 -0.01 0.01 0.07 -0.01 0.02 0.11 -0.01 0.00 0.00 -0.00 -0.01 -0.06 -0.00 -0.01 -0.06 -0.00 -0.02 -0.14 0.00 -0.02 -0.14 0.02 -0.01 0.03 0.03 -0.00 0.05 0.25 -0.12 -0.04 0.17 -0.09 -0.20 0.15 -0.08 -0.22 -0.09 0.08 0.11 0.05 -0.03 0.13 -0.01 0.01 0.00 -0.14 0.03 -0.26 -0.15 0.04 -0.24 -0.26 0.11 -0.11 -0.01 0.01 0.04 -0.01 0.02 0.09 -0.09 -0.08 -0.20 0.01 -0.01 -0.08 0.08 0.00 -0.22 0.06 -0.01 -0.18 -0.00 -0.02 -0.14 -0.05 -0.04 -0.18 0.03 0.02 0.06 0.03 -0.00 0.05 0.04 -0.02 0.06 0.01 -0.00 -0.01 0.01 -0.02 -0.00 -0.16 -0.01 -0.02 -0.00 -0.01 0.01 -0.03 0.03 -0.01 -0.02 0.01 -0.01 -0.03 0.04 -0.01 -0.05 0.03 -0.00 -0.02 0.05 -0.01 -0.02 -0.00 -0.01 -0.02 -0.01 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.02 -0.01 -0.00 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.02 -0.02 0.01 -0.01 -0.02 0.03 0.03 -0.02 -0.00 0.33 -0.02 0.02 -0.03 0.03 -0.01 -0.01 0.04 -0.01 -0.03 0.06 -0.00 -0.06 0.03 -0.00 -0.06 0.02 -0.00 -0.06 0.05 -0.00 -0.02 0.06 -0.00 -0.00 0.05 -0.01 -0.02 0.05 -0.01 -0.03 -0.00 -0.01 0.00 0.02 -0.01 -0.02 -0.03 0.00 -0.01 -0.01 0.03 -0.01 -0.01 -0.00 -0.02 -0.01 0.04 -0.00 -0.02 0.02 0.01 -0.02 0.04 0.57 0.09 -0.23 0.52 -0.14 0.31 0.17 -0.01 -0.00 0.02 -0.03 -0.10 -0.01 -0.01 0.09 -0.03 0.21 0.04 0.01 -0.03 -0.05 0.00 -0.01 -0.01 -0.00 -0.00 0.06 0.03 0.06 -0.01 0.01 -0.03 -0.10 -0.03 -0.09 0.01 -0.01 0.01 0.14 -0.01 0.00 0.13 0.01 -0.01 0.01 0.00 -0.01 0.04 0.01 -0.02 -0.01 -0.01 0.00 0.14 -0.00 -0.02 0.08 0.01 -0.04 -0.04 -0.01 -0.04 0.08 0.02 -0.07 -0.21 -0.01 0.09 0.00 0.01 0.04 -0.15 0.06 0.13 -0.03 0.00 0.07 0.05 0.05 0.03 -0.07 -0.03 -0.09 -0.10 0.05 0.03 -0.11 0.01 -0.04 -0.17 -0.04 -0.07 -0.06 -0.00 -0.07 0.08 -0.06 -0.16 0.01 -0.01 0.01 0.18 0.01 -0.02 -0.04 -0.09 -0.21 0.03 -0.03 0.01 0.26 0.07 0.06 -0.05 0.08 0.05 -0.24 0.03 -0.09 -0.34 -0.03 -0.19 -0.20 0.08 -0.05 -0.25 0.06 -0.02 -0.08 -0.07 0.13 -0.24 -0.01 0.03 0.16 0.01 -0.00 -0.02 -0.02 -0.01 -0.03 0.00 -0.01 -0.10 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.00 -0.04 -0.00 -0.00 0.01 0.05 0.01 0.03 -0.01 0.01 -0.02 -0.11 0.01 -0.01 -0.10 -0.00 0.01 0.04 0.00 -0.01 -0.06 -0.00 0.01 0.04 0.00 -0.00 -0.04 -0.00 0.01 0.05 0.00 -0.01 -0.06 -0.01 0.05 0.31 0.01 -0.02 -0.16 -0.00 -0.01 -0.02 0.00 -0.00 -0.02 -0.02 -0.08 0.01 0.02 -0.04 -0.04 -0.02 -0.01 0.02 0.02 0.04 0.05 -0.02 -0.02 0.05 -0.00 0.01 0.09 0.02 0.02 0.02 -0.02 0.02 -0.05 0.02 0.07 -0.01 0.01 -0.02 -0.14 -0.01 0.02 0.12 0.22 0.13 0.45 -0.03 0.03 0.22 -0.21 0.04 0.48 0.05 0.05 -0.18 0.01 -0.04 -0.23 -0.03 -0.09 -0.15 -0.01 0.00 -0.01 -0.01 -0.01 -0.04 0.02 -0.01 -0.02 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.05 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -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 0.06 -0.00 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 0.02 -0.00 -0.02 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.30 0.15 0.44 -0.21 -0.15 -0.51 0.60 -0.01 0.05 0.00 -0.02 -0.04 0.02 -0.01 0.00 0.03 -0.01 -0.00 -0.01 -0.00 0.01 -0.01 0.01 0.01 -0.00 -0.00 0.03 0.01 0.04 -0.00 -0.04 0.01 -0.01 -0.03 0.01 -0.00 -0.00 -0.01 0.04 -0.00 -0.01 0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 0.04 -0.00 -0.01 0.00 -0.03 0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.03 0.05 -0.00 0.02 0.04 0.01 0.01 0.04 -0.03 -0.05 -0.01 -0.01 -0.03 0.01 -0.01 -0.04 0.02 -0.04 -0.04 0.03 -0.03 -0.00 0.02 0.01 -0.05 -0.02 0.01 -0.01 -0.01 0.04 0.00 -0.01 -0.00 0.21 0.44 0.13 0.05 -0.07 -0.41 -0.18 -0.19 0.31 0.20 -0.26 -0.16 -0.03 0.06 0.29 -0.18 0.19 -0.27 0.01 -0.02 -0.01 0.01 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.10 0.01 -0.00 -0.07 0.01 -0.09 -0.06 0.00 -0.00 -0.10 -0.00 0.01 0.06 -0.01 0.03 0.16 0.13 0.08 0.00 0.01 0.00 -0.02 -0.13 -0.08 0.01 -0.00 0.02 0.08 0.00 0.00 -0.02 -0.01 0.03 0.15 0.00 -0.00 -0.06 -0.00 0.01 -0.00 0.00 -0.00 -0.07 0.00 0.01 -0.03 -0.00 0.01 -0.04 -0.00 0.03 0.08 -0.01 0.03 0.09 0.00 -0.04 -0.04 -0.01 -0.02 0.01 0.27 0.21 0.03 0.07 0.09 0.08 0.18 -0.00 -0.16 -0.04 -0.05 -0.01 0.06 0.06 -0.02 0.02 -0.02 -0.10 -0.15 -0.05 -0.17 -0.08 -0.06 0.10 -0.27 -0.19 0.06 0.00 0.02 0.07 -0.01 0.04 0.20 0.07 -0.01 0.12 -0.01 0.04 0.12 -0.06 0.07 0.11 -0.23 0.20 0.24 0.01 -0.01 -0.12 0.19 -0.07 0.32 0.00 0.00 0.01 0.00 0.01 0.04 -0.03 -0.05 0.04 -0.00 0.08 -0.03 -0.15 0.02 -0.02 0.00 -0.00 -0.01 0.04 0.03 0.01 0.04 -0.03 0.01 -0.01 0.08 -0.00 0.02 -0.11 0.02 0.20 -0.03 0.02 -0.00 -0.12 0.02 -0.02 0.09 -0.01 -0.03 0.08 -0.02 -0.01 0.08 -0.00 0.00 0.08 -0.01 -0.00 0.08 -0.01 -0.07 0.02 -0.02 -0.04 -0.04 -0.00 0.01 -0.03 0.01 -0.08 -0.10 0.01 0.06 -0.11 0.02 -0.03 0.01 -0.01 0.06 0.01 0.02 0.06 -0.05 0.02 -0.09 -0.13 0.02 0.07 -0.22 0.02 0.23 0.02 0.01 0.22 0.02 0.01 0.24 -0.12 0.03 0.04 -0.21 0.02 -0.09 -0.14 0.03 0.01 -0.10 0.02 -0.00 0.09 -0.01 -0.02 0.08 -0.00 0.01 0.02 0.08 -0.13 -0.13 -0.14 -0.14 -0.23 0.14 0.18 -0.34 -0.06 0.12 -0.05 0.23 -0.07 -0.03 -0.14 0.05 0.10 0.05 0.05 -0.06 -0.01 0.15 0.00 0.04 -0.00 -0.01 -0.10 0.02 -0.01 -0.11 -0.00 -0.15 -0.11 -0.02 0.04 0.17 0.01 0.01 -0.00 0.01 0.01 0.01 0.01 0.01 0.00 0.01 0.01 -0.00 0.01 0.01 0.00 0.00 0.01 0.01 0.00 0.02 0.05 -0.00 0.01 -0.01 -0.01 0.03 0.13 -0.01 0.02 0.03 0.01 0.01 -0.02 -0.00 0.03 0.07 -0.01 0.04 0.10 -0.01 0.02 0.09 -0.01 0.03 -0.13 0.01 -0.06 -0.08 -0.01 -0.03 0.03 0.01 0.02 -0.00 -0.01 0.01 0.01 0.01 -0.00 -0.00 0.02 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.02 0.01 0.01 0.01 0.00 0.00 0.01 0.01 -0.02 0.00 -0.01 -0.10 -0.15 -0.33 -0.01 -0.04 0.11 0.45 0.13 0.23 -0.16 0.26 -0.06 -0.29 -0.06 0.05 0.02 -0.25 0.09 -0.36 -0.01 0.01 0.04 -0.01 0.03 0.05 -0.03 -0.09 0.08 -0.01 -0.01 0.01 0.01 0.01 0.02 -0.01 0.04 0.03 0.01 -0.01 -0.05 -0.00 -0.00 0.02 0.00 -0.01 0.02 0.03 0.02 0.00 -0.03 -0.00 0.01 -0.03 -0.01 0.00 0.01 -0.02 -0.06 0.01 -0.02 -0.07 0.00 -0.01 0.06 0.01 -0.02 -0.08 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.01 0.00 0.02 0.01 0.00 0.01 -0.01 -0.03 0.01 0.00 0.01 0.04 0.00 0.02 0.02 -0.01 0.02 0.00 0.07 0.06 0.01 0.02 0.03 0.03 0.04 0.00 -0.04 -0.01 -0.01 0.00 -0.05 -0.01 0.00 -0.03 0.01 0.03 -0.05 0.03 -0.06 0.01 0.00 0.04 -0.07 -0.06 0.02 0.01 -0.03 -0.09 -0.00 0.00 0.13 -0.15 -0.31 -0.09 -0.04 0.04 0.29 0.14 0.11 -0.21 0.23 -0.35 -0.11 -0.03 0.10 0.48 -0.19 0.29 -0.26 -0.01 0.01 0.00 -0.01 0.02 -0.00 -0.01 0.03 -0.01 0.30 0.01 0.05 0.05 -0.05 0.03 -0.00 -0.01 0.02 -0.05 -0.04 -0.03 -0.03 0.02 -0.00 -0.05 0.09 -0.02 -0.10 -0.06 0.02 0.11 0.03 0.02 -0.11 -0.07 -0.01 -0.07 0.04 0.00 -0.02 -0.05 0.01 -0.01 0.10 -0.05 -0.02 -0.07 -0.02 0.04 0.01 -0.02 -0.00 -0.04 0.03 -0.02 0.01 0.02 -0.04 0.01 -0.00 0.02 0.09 -0.01 -0.12 0.12 -0.01 0.01 -0.04 0.02 -0.00 -0.07 -0.05 -0.02 0.14 -0.02 -0.36 -0.08 0.11 0.01 -0.30 0.01 0.19 0.08 -0.02 0.09 0.06 -0.02 0.15 -0.05 0.10 -0.10 -0.10 -0.11 -0.13 -0.06 0.04 -0.17 -0.11 0.01 -0.11 0.04 0.03 0.00 0.12 -0.04 -0.05 0.05 -0.06 0.10 0.10 0.07 0.05 0.18 -0.10 -0.06 0.12 -0.05 -0.24 0.10 0.07 -0.12 0.24 -0.08 -0.01 -0.12 -0.06 -0.01 -0.08 -0.06 -0.02 -0.02 -0.09 0.01 0.01 0.03 -0.00 -0.01 -0.02 0.00 -0.03 -0.02 -0.00 -0.01 -0.08 0.01 0.00 -0.01 0.00 0.01 0.02 -0.00 0.00 -0.00 0.02 -0.00 -0.04 0.02 0.00 0.00 -0.01 0.02 0.11 -0.00 0.01 0.05 -0.00 0.00 -0.02 -0.00 -0.01 -0.03 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.03 -0.01 0.01 0.02 -0.02 0.02 0.03 0.00 -0.01 -0.02 -0.00 -0.01 -0.01 -0.17 -0.30 0.03 0.29 0.01 -0.17 -0.14 0.29 0.13 -0.17 -0.02 0.05 0.19 0.05 0.06 0.03 -0.04 -0.26 0.14 -0.23 0.23 -0.26 -0.07 -0.18 0.19 0.30 -0.04 -0.01 0.03 0.19 -0.00 -0.00 -0.03 -0.02 -0.07 0.00 -0.01 0.03 0.10 0.02 0.06 -0.03 0.01 -0.09 0.01 -0.04 0.05 0.17 -0.04 0.13 -0.04 0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.02 -0.00 0.06 -0.02 -0.11 0.01 0.01 0.03 -0.00 0.04 0.03 0.00 0.00 0.08 -0.02 -0.01 -0.00 -0.01 0.01 0.02 -0.03 -0.01 0.01 -0.00 -0.01 -0.01 -0.05 -0.03 -0.01 -0.00 -0.02 -0.17 0.00 -0.02 -0.06 -0.01 0.04 0.18 0.00 -0.01 0.04 0.01 0.01 0.06 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 0.01 -0.02 0.01 -0.01 -0.03 0.00 0.02 0.03 -0.00 0.01 0.00 -0.19 -0.30 0.04 0.26 0.00 -0.15 -0.17 0.26 0.14 -0.06 -0.01 0.02 0.06 0.01 0.03 0.01 -0.03 -0.10 0.07 -0.27 0.16 -0.33 -0.09 -0.16 0.07 0.24 -0.03 -0.00 -0.05 -0.33 -0.01 0.06 0.25 0.02 0.07 -0.02 0.02 -0.01 -0.09 -0.00 -0.03 0.01 -0.02 0.09 -0.01 0.01 -0.03 -0.14 0.02 -0.09 0.03 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.01 -0.02 0.00 -0.02 -0.08 -0.06 0.05 -0.00 -0.00 0.05 -0.08 -0.02 0.01 0.10 0.03 0.00 0.04 0.01 -0.00 0.20 0.06 -0.04 0.10 0.04 0.00 0.20 0.08 0.04 0.01 -0.02 -0.06 -0.02 -0.03 -0.02 -0.02 0.02 0.05 -0.06 -0.02 -0.00 -0.03 0.01 0.01 -0.04 -0.04 0.02 -0.06 -0.02 0.01 -0.09 -0.01 0.00 -0.04 0.02 -0.02 -0.14 0.05 -0.02 -0.03 -0.05 0.04 0.01 -0.09 -0.06 0.34 0.16 0.00 0.15 0.07 0.00 0.24 -0.01 -0.20 0.13 0.04 -0.01 0.07 0.03 -0.01 0.10 0.04 0.04 0.22 0.04 0.22 0.13 0.06 -0.02 0.34 0.17 -0.01 -0.01 -0.03 -0.11 -0.03 -0.00 0.08 -0.06 0.06 -0.03 -0.01 0.01 -0.04 -0.04 0.03 -0.02 -0.13 0.12 -0.02 -0.23 0.03 -0.03 -0.12 0.09 -0.02 0.02 -0.12 -0.08 0.01 -0.17 -0.08 0.04 -0.01 -0.13 -0.08 -0.00 -0.00 0.05 -0.01 0.01 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.01 0.02 -0.00 -0.01 0.00 -0.00 -0.05 0.03 0.01 0.04 0.03 -0.00 -0.04 0.03 -0.03 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.01 0.01 0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.02 -0.01 0.01 0.02 -0.00 0.01 0.01 -0.00 0.01 0.03 0.01 -0.00 0.03 -0.02 0.00 0.02 -0.02 0.01 -0.00 -0.03 -0.02 0.10 0.37 -0.06 -0.38 0.02 0.21 0.11 -0.28 -0.10 0.05 0.05 -0.00 0.06 0.05 -0.00 0.06 -0.02 -0.00 0.10 -0.25 0.20 -0.37 -0.06 -0.27 0.11 0.40 -0.05 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.04 0.01 0.01 0.04 0.02 -0.02 0.03 -0.04 0.00 0.05 -0.02 0.00 0.02 -0.04 0.00 -0.01 -0.06 -0.03 -0.01 -0.03 -0.03 -0.02 -0.00 -0.04 0.14 -0.05 0.01 -0.04 0.06 -0.06 0.01 0.06 -0.05 -0.02 -0.02 0.02 -0.00 -0.03 0.00 -0.00 -0.04 0.01 0.05 -0.01 -0.02 -0.08 -0.04 -0.00 0.05 0.01 0.03 -0.01 -0.04 0.02 -0.02 -0.02 0.01 0.00 -0.03 -0.01 -0.01 -0.04 0.02 0.01 -0.04 0.01 -0.02 0.03 -0.03 -0.01 0.00 -0.04 -0.01 -0.01 -0.02 -0.05 -0.06 0.02 -0.02 0.02 -0.00 -0.01 0.08 -0.05 -0.00 0.14 0.11 0.23 0.25 -0.03 -0.19 -0.02 0.12 0.17 -0.25 -0.18 -0.12 -0.08 0.01 -0.09 -0.07 0.01 -0.11 0.02 -0.03 0.15 -0.16 0.27 -0.15 -0.05 -0.13 0.24 0.26 -0.03 -0.01 -0.04 0.02 0.00 -0.03 -0.02 0.02 -0.07 0.06 -0.11 -0.06 -0.01 -0.09 -0.10 0.07 -0.04 0.02 0.01 -0.04 0.01 -0.00 -0.01 0.03 0.01 0.00 0.27 0.14 0.01 0.22 0.14 0.00 0.01 0.22 -0.01 -0.01 -0.06 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.02 -0.08 0.00 -0.01 -0.07 0.00 0.00 0.01 -0.11 -0.10 -0.03 0.02 -0.01 -0.07 0.09 0.09 -0.06 0.00 0.01 0.05 -0.00 0.02 0.11 -0.01 0.02 0.16 -0.00 0.01 0.07 -0.01 0.02 0.12 0.01 0.00 0.00 0.01 -0.01 -0.08 0.01 -0.02 -0.11 -0.00 -0.02 0.04 -0.01 0.03 0.04 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.15 -0.08 -0.07 -0.21 -0.11 -0.05 -0.06 -0.18 0.08 0.34 -0.03 -0.24 -0.27 -0.02 -0.27 0.00 0.04 0.29 0.03 0.22 -0.03 0.22 0.11 -0.08 0.10 0.06 -0.07 0.01 -0.01 -0.05 -0.00 0.02 0.14 0.07 -0.11 0.08 -0.03 0.01 0.13 -0.05 0.04 0.04 -0.07 -0.10 0.07 -0.04 0.06 0.21 0.05 0.18 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.03 0.01 0.01 0.01 -0.01 -0.04 0.00 -0.06 -0.08 -0.00 -0.01 -0.16 -0.00 -0.01 -0.02 -0.01 0.01 -0.00 0.01 -0.05 -0.03 -0.04 -0.02 -0.02 0.05 0.01 0.01 -0.01 0.00 -0.02 -0.01 0.01 0.04 -0.02 0.03 0.10 -0.00 -0.01 -0.09 -0.01 0.00 -0.03 -0.02 0.01 0.15 -0.04 0.05 0.28 -0.03 0.02 0.12 0.01 0.09 -0.09 0.04 -0.10 0.00 0.01 -0.00 -0.06 -0.00 0.03 0.04 0.04 -0.06 -0.00 0.01 -0.05 -0.06 0.02 -0.07 -0.04 0.14 -0.05 -0.12 -0.25 -0.06 -0.14 -0.08 0.06 0.20 0.05 0.01 0.08 0.04 0.01 0.01 0.11 0.03 -0.02 -0.02 -0.00 -0.05 -0.02 0.05 0.21 -0.25 0.29 -0.23 0.13 0.03 -0.27 0.20 -0.04 -0.16 0.08 -0.06 -0.02 0.14 -0.10 -0.10 -0.04 -0.25 0.01 -0.00 0.09 0.05 -0.00 0.09 0.06 -0.01 -0.05 0.10 -0.05 -0.06 0.01 0.03 0.01 -0.03 0.00 0.04 -0.05 -0.03 -0.07 -0.01 0.03 0.04 -0.00 0.02 -0.01 0.00 -0.04 0.09 0.04 0.21 0.07 0.01 -0.05 0.06 -0.07 0.01 -0.04 -0.00 -0.00 -0.04 0.01 0.00 -0.04 0.00 -0.02 -0.06 -0.01 -0.01 -0.05 -0.01 0.01 -0.01 0.03 0.01 -0.03 0.06 -0.01 -0.03 0.03 -0.02 -0.10 -0.01 -0.07 0.04 -0.02 0.01 0.04 -0.05 -0.00 0.10 0.08 -0.18 -0.01 -0.01 0.10 0.11 0.04 -0.11 0.24 0.15 0.35 0.16 -0.04 0.21 0.15 -0.05 0.28 -0.09 0.12 -0.08 0.11 -0.21 0.02 0.07 -0.08 -0.19 0.02 -0.00 0.01 -0.04 -0.00 0.00 -0.03 0.03 -0.02 -0.02 -0.01 -0.06 -0.12 -0.12 0.01 -0.21 0.04 -0.05 0.12 -0.02 -0.16 0.01 -0.07 -0.06 0.05 -0.01 -0.01 0.19 0.11 -0.00 0.19 0.11 -0.02 -0.03 0.18 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 0.01 0.01 0.02 -0.00 -0.00 0.02 0.00 -0.00 0.01 0.05 0.03 0.00 -0.02 -0.01 -0.00 -0.05 -0.03 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.01 -0.01 -0.06 0.01 0.00 -0.01 0.01 -0.00 -0.03 0.00 0.00 -0.01 0.01 -0.00 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.01 -0.00 0.01 0.00 -0.01 -0.01 0.02 -0.09 0.04 0.19 0.04 -0.05 -0.02 0.16 -0.00 0.43 -0.05 -0.23 -0.45 -0.06 -0.28 -0.05 0.08 0.51 0.03 -0.18 0.08 -0.21 -0.07 -0.07 0.00 0.11 0.01 0.00 0.01 0.03 0.01 -0.01 -0.07 0.02 -0.02 0.02 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.01 0.03 -0.01 -0.01 0.01 -0.02 0.00 0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.01 0.01 0.01 -0.02 -0.03 0.02 -0.00 -0.21 -0.00 -0.01 0.01 -0.04 0.00 0.08 -0.01 -0.04 0.00 -0.03 -0.00 0.03 -0.03 0.00 -0.05 -0.02 0.03 -0.08 -0.04 0.00 -0.03 -0.01 -0.03 0.05 0.01 -0.02 0.04 0.05 0.01 0.05 -0.02 0.04 0.06 0.03 -0.03 0.05 0.01 -0.01 0.02 0.02 0.05 0.07 -0.01 0.11 0.09 0.01 0.05 0.05 -0.12 -0.01 -0.04 0.24 -0.05 -0.08 -0.02 0.00 0.02 -0.04 -0.03 -0.06 0.08 -0.03 -0.15 -0.02 0.10 -0.01 -0.09 0.05 -0.17 -0.06 0.04 -0.04 -0.07 0.05 -0.10 0.01 -0.08 -0.01 -0.04 -0.04 -0.06 -0.02 -0.08 -0.05 0.04 -0.01 0.07 0.00 -0.02 0.05 -0.01 0.09 0.01 -0.01 -0.03 -0.01 -0.15 -0.17 0.11 -0.25 0.03 0.02 0.44 -0.07 -0.31 0.17 -0.12 0.01 0.35 -0.06 0.05 0.02 -0.04 0.04 -0.17 -0.03 0.10 0.00 -0.06 -0.04 0.07 -0.01 0.26 -0.00 0.02 -0.01 -0.02 -0.00 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 -0.03 0.06 -0.01 0.03 -0.06 -0.05 -0.06 0.02 -0.01 0.03 -0.04 0.07 -0.04 0.04 -0.01 -0.01 -0.01 0.01 -0.03 0.07 -0.00 -0.02 0.01 -0.01 -0.02 0.06 -0.02 0.02 0.01 0.02 0.01 0.01 0.04 0.01 0.01 0.02 -0.10 -0.25 0.01 -0.04 0.10 -0.02 0.10 -0.01 0.01 -0.01 -0.02 -0.02 0.11 -0.10 0.03 0.01 -0.08 -0.14 0.05 -0.11 -0.09 -0.08 -0.00 -0.00 -0.08 -0.01 -0.00 -0.08 0.07 -0.01 0.04 -0.07 0.13 -0.00 -0.03 0.16 0.12 -0.11 0.02 -0.07 0.03 -0.02 -0.04 0.07 0.01 -0.04 -0.19 0.05 -0.30 -0.27 -0.17 -0.06 -0.49 0.13 -0.04 0.18 -0.02 -0.13 0.06 -0.08 -0.02 0.10 -0.00 -0.04 -0.14 -0.01 -0.04 0.08 -0.04 -0.09 0.00 -0.04 0.04 -0.03 0.03 0.02 0.02 0.01 -0.00 -0.01 0.03 -0.01 0.07 0.05 0.01 -0.01 0.09 0.01 -0.02 0.09 0.01 -0.09 0.09 0.03 -0.06 -0.16 -0.02 0.16 -0.02 0.02 -0.01 0.05 0.00 -0.00 -0.09 0.01 -0.03 0.02 0.01 0.00 -0.08 0.01 -0.03 -0.05 -0.02 0.02 -0.06 -0.05 0.06 0.01 -0.01 0.07 0.07 -0.11 -0.03 -0.01 0.03 0.00 -0.02 0.00 -0.01 0.04 0.00 -0.04 -0.04 0.01 -0.11 0.11 -0.06 -0.11 0.03 0.03 -0.14 0.14 0.04 -0.30 -0.22 0.04 0.17 -0.29 0.04 -0.08 -0.27 -0.08 0.27 -0.05 0.09 0.15 -0.20 -0.13 0.26 0.04 0.04 0.00 0.13 0.01 -0.03 0.04 -0.10 -0.02 -0.00 -0.19 -0.03 -0.07 -0.07 -0.12 0.02 0.08 0.05 -0.05 0.11 -0.00 -0.12 -0.04 -0.13 -0.02 0.00 -0.10 -0.05 0.00 -0.09 -0.05 0.01 0.03 -0.09 -0.08 0.05 0.00 -0.03 -0.02 -0.01 0.00 0.07 -0.01 0.02 -0.11 0.08 -0.03 0.06 0.06 -0.03 0.07 0.04 0.03 -0.14 -0.01 -0.02 0.04 -0.12 -0.01 0.06 0.09 -0.04 0.03 0.02 0.00 -0.04 -0.06 -0.03 0.06 -0.02 -0.01 -0.03 -0.04 -0.01 0.03 -0.04 0.03 -0.05 -0.03 0.08 -0.11 -0.00 0.02 -0.11 0.04 0.19 0.04 0.01 -0.06 -0.01 -0.01 -0.01 0.02 -0.03 -0.00 0.06 0.06 0.14 -0.23 0.12 -0.04 -0.19 -0.21 0.08 -0.24 -0.02 -0.02 -0.15 -0.17 -0.02 0.19 -0.22 -0.02 0.03 -0.21 -0.02 0.08 0.12 0.01 0.06 0.11 0.02 0.03 0.07 -0.09 0.04 0.06 -0.03 0.06 -0.02 0.16 0.06 -0.01 0.33 0.03 0.07 0.14 0.18 -0.04 -0.00 0.09 -0.04 -0.19 -0.04 -0.04 -0.06 0.05 -0.04 -0.00 0.14 0.08 0.00 0.12 0.08 -0.00 -0.04 0.14 0.03 0.18 -0.03 0.06 -0.02 0.00 -0.01 0.02 -0.01 -0.04 -0.03 0.00 0.11 -0.11 0.03 0.07 -0.01 0.00 0.01 0.05 0.15 -0.06 -0.17 0.02 0.01 0.01 -0.14 0.06 -0.00 -0.01 0.02 0.02 0.00 0.00 0.04 -0.02 -0.06 0.04 0.00 -0.03 0.13 -0.02 0.01 -0.03 0.01 0.01 -0.06 0.00 -0.07 -0.08 -0.00 0.04 -0.02 0.01 -0.13 -0.07 0.01 0.04 -0.00 -0.02 -0.01 0.01 0.02 -0.14 0.16 -0.01 0.02 0.09 0.35 -0.02 0.12 0.21 -0.13 -0.27 0.03 -0.12 -0.25 0.02 -0.14 -0.00 -0.02 -0.01 0.05 -0.24 0.04 -0.01 -0.36 -0.17 0.18 -0.03 0.04 -0.01 -0.02 -0.04 -0.02 -0.01 0.04 -0.01 0.00 0.08 -0.02 0.02 0.03 0.02 -0.00 -0.13 -0.07 0.01 -0.16 -0.08 0.02 -0.11 -0.04 0.01 -0.02 0.01 0.04 -0.02 0.09 0.03 -0.04 -0.03 0.06 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.03 0.03 -0.01 -0.00 0.11 0.01 -0.03 -0.13 -0.00 0.01 0.06 -0.10 0.04 -0.10 -0.01 0.00 0.08 0.11 -0.06 -0.09 -0.01 0.03 0.21 0.00 -0.02 -0.12 -0.02 0.03 0.14 -0.00 -0.03 -0.17 -0.01 -0.01 -0.08 0.01 -0.01 -0.12 0.01 -0.02 -0.03 -0.01 0.01 0.14 0.02 -0.00 0.00 -0.01 -0.02 -0.02 -0.00 0.00 0.02 0.00 -0.01 0.00 -0.21 0.09 -0.20 -0.11 0.06 0.00 -0.11 0.05 -0.01 0.03 0.21 0.11 -0.05 -0.19 0.17 -0.02 0.03 0.24 0.10 -0.03 0.01 0.13 -0.05 -0.01 0.22 -0.12 -0.15 -0.02 0.05 0.35 -0.03 0.05 0.28 0.05 -0.01 0.01 0.03 -0.00 0.01 -0.00 0.02 0.01 0.13 0.13 -0.10 -0.02 -0.05 -0.18 -0.14 -0.16 -0.06 0.00 -0.02 -0.00 0.00 -0.02 -0.00 0.00 0.01 -0.01 -0.04 0.06 -0.01 0.00 -0.08 0.00 -0.00 0.07 -0.01 0.00 0.05 0.01 0.07 0.12 -0.02 0.15 -0.03 0.02 -0.04 -0.08 0.00 -0.06 0.16 -0.03 -0.03 -0.08 0.01 0.11 -0.09 0.03 0.04 -0.03 -0.00 0.19 -0.06 0.03 0.06 0.01 -0.01 0.11 0.04 -0.01 -0.03 -0.07 0.01 -0.11 0.00 -0.02 -0.06 -0.01 -0.00 -0.14 0.06 -0.01 -0.08 -0.02 -0.00 0.01 -0.03 -0.04 -0.01 -0.00 0.05 -0.08 -0.14 0.01 -0.22 -0.13 -0.14 0.04 -0.23 0.20 -0.10 0.11 -0.02 -0.11 0.10 -0.02 -0.11 0.27 -0.04 0.06 -0.27 -0.11 -0.23 -0.08 0.15 -0.06 -0.14 0.01 0.13 -0.09 0.04 0.14 -0.12 0.05 -0.13 0.06 -0.01 -0.11 0.06 0.01 -0.16 0.09 -0.01 -0.08 -0.01 -0.00 -0.12 -0.03 -0.00 -0.08 -0.00 -0.01 -0.01 0.08 0.08 -0.01 0.09 0.08 -0.02 -0.12 0.14 0.07 -0.02 -0.00 -0.04 0.12 -0.01 0.01 -0.10 0.02 -0.12 0.02 -0.04 0.04 0.09 -0.01 0.09 -0.05 0.01 -0.02 -0.03 -0.01 -0.03 0.14 -0.02 -0.03 -0.03 0.02 0.12 -0.04 0.01 0.07 0.05 -0.01 -0.06 -0.06 -0.01 -0.10 0.02 0.01 -0.10 0.01 0.03 0.10 0.10 -0.04 0.12 0.03 0.04 -0.11 0.01 0.00 0.14 -0.10 0.02 -0.11 -0.11 0.01 -0.04 0.05 0.07 0.01 0.02 -0.07 -0.04 -0.09 0.01 -0.13 -0.07 -0.13 0.02 -0.12 0.10 -0.03 0.12 -0.02 -0.04 0.12 -0.02 -0.04 0.16 -0.02 0.03 -0.14 -0.06 -0.15 -0.03 0.13 -0.04 -0.09 0.02 0.15 -0.03 0.03 -0.14 -0.19 -0.04 0.13 -0.15 0.01 -0.01 -0.10 -0.03 0.21 -0.22 0.04 -0.14 -0.22 0.03 0.08 -0.08 0.01 -0.15 -0.24 0.04 0.04 -0.06 -0.12 0.02 -0.17 -0.10 0.06 0.20 -0.21 -0.00 0.02 -0.07 0.01 0.00 -0.06 -0.00 0.11 0.08 0.02 -0.05 -0.15 -0.02 -0.01 -0.01 -0.01 -0.01 0.02 -0.01 0.02 -0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.09 -0.01 -0.04 -0.22 0.03 -0.02 -0.11 0.00 0.01 0.13 -0.00 0.07 0.36 -0.01 -0.03 -0.27 -0.02 0.02 0.20 0.02 -0.01 0.06 -0.02 0.01 -0.01 0.01 0.01 0.01 -0.00 -0.03 0.04 -0.00 -0.06 0.04 -0.01 0.01 -0.02 0.00 0.02 -0.01 -0.01 0.03 -0.02 0.03 0.02 0.00 0.01 -0.02 0.01 0.02 -0.03 0.04 -0.00 0.00 0.04 0.02 -0.00 -0.01 0.03 0.00 -0.01 -0.02 0.01 0.24 0.05 -0.10 -0.58 -0.24 0.15 -0.14 0.05 -0.03 -0.15 0.16 -0.09 -0.09 0.04 0.05 -0.01 -0.04 -0.00 -0.01 -0.00 0.02 -0.01 -0.00 -0.06 0.04 -0.00 -0.05 0.04 -0.01 -0.06 0.04 0.02 0.22 -0.03 0.01 0.13 0.01 -0.01 -0.14 -0.00 0.03 -0.15 0.03 -0.12 -0.02 -0.00 0.00 -0.16 0.02 -0.03 0.02 -0.08 0.07 -0.02 0.01 -0.04 0.04 0.07 -0.05 -0.25 0.03 -0.13 -0.05 0.02 0.15 -0.10 0.03 -0.02 -0.02 -0.01 0.05 0.13 -0.04 -0.08 0.09 0.00 -0.02 -0.00 -0.01 0.07 -0.07 0.01 -0.02 0.05 -0.01 0.03 0.01 0.00 0.03 0.08 0.07 0.01 0.08 -0.08 0.06 0.02 -0.02 0.04 0.03 -0.08 -0.04 0.04 -0.22 0.15 0.09 -0.01 0.16 0.10 -0.00 0.17 -0.24 0.04 -0.07 0.11 0.18 0.03 0.05 0.07 0.05 0.03 0.03 0.04 -0.25 0.03 0.08 -0.19 0.07 -0.03 0.10 -0.01 0.08 0.05 0.01 -0.06 0.12 -0.02 0.05 0.07 -0.01 -0.07 -0.01 0.00 0.06 0.08 -0.01 -0.01 -0.13 -0.12 -0.02 -0.00 -0.14 -0.02 0.27 -0.24 -0.06 -0.08 0.00 0.00 0.10 0.02 -0.00 -0.12 -0.00 0.01 -0.14 0.02 0.17 0.05 0.00 0.02 0.11 -0.01 0.05 -0.03 0.13 -0.04 0.06 -0.01 0.07 -0.07 -0.11 -0.08 0.00 0.00 -0.07 -0.07 -0.02 0.00 0.09 -0.02 0.00 -0.10 0.02 0.03 -0.03 0.04 -0.05 0.05 -0.01 -0.03 0.01 0.01 0.06 -0.04 0.00 -0.06 0.05 -0.01 0.06 0.02 -0.00 0.00 0.08 0.06 0.01 0.09 -0.07 -0.08 -0.04 0.04 -0.06 -0.05 0.11 0.08 -0.09 0.34 -0.15 -0.08 0.01 -0.16 -0.09 -0.00 -0.16 0.33 -0.05 0.12 -0.19 -0.28 -0.05 -0.09 -0.10 -0.06 -0.06 -0.04 -0.21 0.01 0.02 0.04 0.14 -0.07 -0.09 0.10 -0.03 0.02 0.04 -0.01 -0.06 0.09 -0.03 0.06 0.05 -0.00 -0.01 0.01 0.01 0.08 0.07 -0.01 0.01 -0.04 -0.11 -0.00 -0.01 -0.11 0.01 0.26 -0.20 0.01 0.12 -0.01 0.00 -0.06 -0.02 0.06 0.09 0.01 -0.09 -0.07 -0.00 0.06 0.03 0.00 0.03 -0.01 -0.01 0.02 -0.01 0.04 0.01 0.05 -0.01 0.02 -0.01 -0.03 -0.04 -0.15 0.01 -0.04 -0.12 0.06 -0.08 0.03 -0.00 -0.11 -0.09 0.01 -0.09 0.06 -0.05 0.05 -0.01 -0.00 0.05 0.08 -0.03 0.04 0.13 -0.00 0.02 -0.01 0.00 0.21 0.08 -0.00 -0.18 -0.05 -0.05 -0.01 -0.08 0.05 -0.02 -0.02 0.02 -0.03 -0.02 0.02 0.03 -0.03 0.12 -0.02 0.01 -0.00 -0.02 0.02 -0.01 -0.02 0.11 -0.02 0.04 -0.06 -0.11 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 -0.13 -0.15 -0.03 -0.15 -0.08 0.05 0.06 -0.10 0.02 -0.12 0.00 0.01 0.04 -0.08 0.03 0.19 -0.01 -0.00 0.41 0.13 -0.02 0.15 -0.05 0.01 0.11 0.29 0.01 0.09 -0.31 0.16 0.18 -0.18 0.15 0.02 0.01 0.01 -0.12 0.00 -0.06 -0.11 0.07 0.03 -0.01 -0.03 -0.05 0.04 0.02 0.00 0.02 -0.02 -0.01 0.02 -0.01 0.03 -0.00 0.05 -0.01 0.01 -0.01 -0.02 -0.00 -0.04 -0.01 -0.03 0.02 0.10 -0.05 -0.02 0.01 -0.05 0.00 0.02 -0.05 -0.00 -0.06 -0.02 0.01 -0.08 0.01 -0.00 -0.02 0.02 0.03 0.08 0.03 -0.01 -0.00 0.07 0.04 0.00 0.30 -0.04 0.03 0.02 -0.06 0.03 -0.01 -0.02 0.02 -0.02 -0.02 0.01 0.03 -0.03 0.08 -0.02 0.02 -0.00 -0.01 0.03 -0.01 -0.02 0.08 -0.03 0.03 -0.05 -0.07 -0.04 -0.01 0.01 -0.03 -0.02 0.00 0.02 -0.06 -0.14 -0.09 -0.06 0.08 0.06 -0.01 0.02 0.04 -0.01 0.01 -0.01 0.00 0.02 0.15 0.08 -0.04 0.10 0.03 -0.06 -0.00 -0.04 -0.03 -0.19 -0.53 0.14 -0.16 0.45 -0.11 -0.32 -0.09 0.02 -0.02 -0.03 0.03 0.09 0.08 -0.11 0.05 0.06 0.09 0.04 -0.06 -0.14 -0.01 -0.01 0.01 -0.01 0.01 -0.07 0.02 -0.01 0.02 -0.00 -0.02 0.00 -0.02 0.01 0.02 -0.01 0.02 -0.06 -0.03 0.06 0.26 0.06 0.01 0.02 0.04 0.01 0.07 0.07 -0.03 -0.11 -0.01 0.03 -0.23 -0.01 -0.02 -0.08 -0.02 -0.03 0.23 -0.02 0.02 -0.01 -0.09 -0.05 0.02 -0.15 -0.00 0.06 -0.02 -0.06 0.01 0.05 0.01 0.04 0.05 0.00 0.04 0.01 0.00 -0.04 -0.01 -0.05 0.00 0.01 -0.00 -0.01 -0.00 -0.02 -0.03 -0.02 0.01 0.00 -0.02 0.01 0.00 -0.04 0.02 0.03 -0.00 -0.02 -0.32 0.10 0.11 0.21 0.06 -0.02 0.04 0.00 0.03 0.05 -0.12 0.10 0.01 0.15 0.14 -0.11 -0.19 -0.11 -0.14 -0.29 -0.18 -0.08 0.10 0.10 -0.07 0.07 -0.37 0.06 0.16 0.04 -0.05 -0.00 -0.01 0.05 0.02 0.05 -0.08 0.00 0.05 0.04 0.01 -0.02 0.07 0.01 -0.00 -0.03 -0.02 0.04 0.30 -0.04 0.00 -0.05 0.00 0.01 0.00 0.05 -0.02 -0.05 -0.01 -0.01 -0.03 -0.02 0.02 -0.00 0.01 -0.01 -0.02 -0.00 0.03 0.14 0.02 -0.04 -0.25 -0.01 0.03 -0.09 -0.00 0.03 0.18 0.02 -0.06 -0.21 -0.00 0.01 0.02 -0.02 -0.02 -0.03 -0.02 -0.02 0.02 -0.01 -0.07 0.03 -0.11 -0.02 -0.09 -0.09 -0.01 -0.05 -0.03 -0.02 0.06 -0.01 0.06 0.02 0.00 -0.04 0.04 -0.00 0.02 0.02 0.04 0.02 0.04 0.09 -0.02 -0.05 0.13 -0.02 -0.08 0.02 -0.07 -0.44 0.02 -0.02 -0.10 -0.21 0.12 -0.10 0.04 -0.03 -0.11 0.17 -0.09 -0.06 -0.28 -0.17 0.12 -0.05 0.01 0.17 0.22 0.19 0.08 0.01 -0.07 0.01 0.00 -0.12 0.02 0.02 -0.05 0.01 -0.09 0.02 -0.00 -0.10 0.00 -0.00 -0.02 -0.01 0.00 -0.12 0.05 -0.02 -0.04 -0.02 -0.00 -0.02 0.12 0.02 -0.02 -0.00 -0.03 0.01 -0.10 0.02 -0.02 0.00 0.02 -0.08 -0.04 -0.00 0.02 -0.16 0.03 0.19 0.11 -0.02 0.04 -0.14 0.04 0.19 0.01 -0.00 0.10 -0.01 -0.01 0.07 0.11 -0.01 -0.10 0.14 -0.02 0.07 -0.04 0.00 -0.07 -0.04 0.00 0.06 0.01 0.02 0.01 0.03 -0.01 0.01 0.03 -0.03 0.03 0.02 0.01 -0.04 0.03 -0.10 0.00 -0.11 0.02 0.01 -0.12 0.02 0.01 -0.10 0.02 -0.04 0.06 0.10 0.05 0.01 -0.03 0.03 0.03 0.00 -0.24 -0.05 -0.08 0.30 0.27 -0.06 0.12 -0.18 0.03 -0.18 -0.02 -0.02 0.15 -0.22 0.06 -0.12 -0.23 0.02 0.25 0.03 -0.01 -0.15 -0.25 0.04 -0.04 -0.09 0.02 -0.03 0.12 -0.05 -0.06 0.04 -0.03 0.01 0.02 0.01 -0.01 -0.06 0.09 0.00 -0.05 -0.03 0.01 0.01 -0.10 -0.00 -0.00 -0.02 -0.01 0.04 0.30 -0.04 0.01 -0.05 -0.00 0.00 0.00 0.03 -0.02 -0.03 0.03 -0.00 -0.08 0.03 -0.01 0.00 -0.03 -0.02 -0.09 -0.00 0.01 0.00 -0.03 0.01 0.04 0.01 -0.05 0.04 -0.01 -0.04 -0.12 -0.01 0.03 0.16 -0.01 -0.00 -0.02 0.03 0.02 0.02 -0.01 0.02 -0.01 0.00 0.09 -0.03 -0.10 -0.01 -0.08 -0.09 -0.00 -0.08 -0.03 -0.01 0.04 -0.01 0.05 0.02 0.01 -0.03 0.03 0.00 -0.01 0.01 0.01 0.03 0.06 0.08 -0.01 -0.04 0.10 -0.00 -0.06 0.04 -0.07 -0.48 -0.03 -0.12 -0.52 0.11 -0.05 0.05 -0.01 0.02 0.06 -0.13 0.08 0.03 0.22 0.15 -0.08 0.02 -0.01 -0.11 -0.14 -0.10 -0.06 0.00 0.12 -0.03 0.01 0.10 -0.02 0.01 0.08 -0.02 -0.02 0.03 0.00 -0.06 -0.07 0.06 -0.01 -0.07 0.02 -0.03 -0.14 -0.00 -0.00 -0.01 0.00 0.12 0.04 -0.09 -0.05 0.02 -0.10 -0.00 -0.10 0.01 -0.08 0.06 0.10 0.19 0.10 0.03 0.21 -0.05 0.02 -0.11 0.08 0.02 -0.03 -0.07 0.15 -0.06 -0.02 -0.11 0.13 -0.14 -0.17 -0.02 0.02 0.06 0.02 -0.02 -0.02 -0.19 0.08 -0.01 0.07 0.02 -0.01 0.01 0.03 0.04 0.01 0.17 -0.05 -0.04 0.03 -0.10 -0.03 0.02 -0.10 -0.06 0.03 -0.14 0.02 -0.10 0.01 0.02 -0.08 0.01 0.01 -0.13 0.01 -0.08 0.06 0.09 -0.10 0.06 0.12 -0.10 0.05 0.11 0.11 0.10 0.04 -0.18 0.05 0.26 -0.29 0.12 -0.06 -0.20 0.07 -0.08 -0.09 0.01 -0.04 0.03 0.02 0.01 0.04 0.03 0.02 0.11 0.07 0.01 -0.01 0.13 -0.04 0.00 0.19 -0.07 -0.00 0.22 -0.09 0.02 0.03 0.01 0.02 -0.15 0.13 0.00 -0.08 0.00 0.02 0.25 -0.09 -0.01 0.00 0.00 -0.08 -0.06 -0.08 0.05 -0.02 0.09 -0.00 0.08 -0.01 0.05 -0.03 -0.06 -0.12 -0.07 0.05 -0.09 -0.03 -0.02 0.00 -0.06 0.05 0.01 0.11 0.19 0.01 -0.02 -0.14 -0.07 -0.16 -0.21 -0.05 -0.09 0.07 -0.04 0.06 -0.01 0.15 -0.09 0.03 0.03 0.05 -0.01 -0.02 0.03 0.03 0.01 0.22 -0.07 0.07 -0.01 0.11 0.07 -0.01 0.11 0.05 -0.01 0.06 -0.00 0.08 -0.01 -0.00 0.10 -0.02 0.00 0.08 -0.02 0.05 -0.04 -0.08 0.04 -0.03 -0.06 0.04 -0.04 -0.06 -0.10 -0.07 0.07 0.00 0.00 0.32 0.03 0.02 -0.04 0.29 -0.12 -0.03 0.20 -0.06 -0.03 0.00 0.02 0.00 0.08 0.06 0.01 0.04 0.04 0.00 0.01 0.27 -0.06 0.02 0.22 -0.04 0.02 0.21 -0.06 -0.00 -0.01 0.02 -0.00 0.06 0.04 0.00 0.02 -0.05 0.00 -0.09 -0.15 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.01 0.02 -0.00 -0.02 -0.32 0.02 0.01 0.05 -0.03 0.06 0.40 0.02 -0.02 -0.18 -0.01 0.09 0.20 0.03 0.02 -0.13 0.01 0.01 0.12 -0.01 0.01 -0.03 -0.02 -0.01 0.03 0.01 -0.01 -0.05 -0.00 -0.10 0.02 -0.02 0.00 -0.02 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.00 0.01 0.01 0.00 0.00 0.01 -0.00 -0.01 0.02 -0.01 -0.02 0.00 0.10 0.54 0.02 0.06 0.29 0.17 -0.10 0.07 -0.10 0.05 0.07 -0.14 0.06 0.04 0.09 0.05 -0.04 -0.02 -0.03 -0.04 -0.12 -0.09 -0.02 -0.01 -0.08 0.04 -0.00 -0.07 0.03 -0.01 -0.16 0.07 -0.00 -0.07 0.01 0.03 0.00 -0.01 0.00 0.00 -0.00 -0.02 0.06 -0.01 0.17 0.07 -0.00 0.10 0.05 -0.01 -0.05 0.04 -0.16 0.06 -0.16 0.03 -0.06 0.09 0.14 -0.00 -0.06 0.01 -0.10 0.02 -0.02 0.03 0.03 -0.00 -0.05 0.04 -0.00 -0.00 0.02 -0.01 -0.11 0.01 0.01 -0.05 -0.07 0.01 -0.02 0.01 -0.00 0.08 -0.06 0.01 0.05 0.04 -0.00 -0.01 0.01 0.00 -0.00 -0.01 0.00 -0.21 -0.00 -0.26 -0.20 0.01 -0.22 -0.01 -0.04 0.10 -0.08 -0.33 0.05 -0.07 -0.33 0.04 -0.07 0.12 -0.02 0.01 -0.07 -0.08 -0.23 0.07 0.19 -0.24 0.07 0.22 -0.05 -0.06 0.02 -0.01 -0.04 0.00 0.06 0.04 0.00 0.27 -0.08 0.03 0.02 0.07 -0.02 0.06 0.04 -0.00 0.07 0.04 -0.00 0.05 0.04 -0.00 0.01 -0.00 -0.01 0.00 -0.03 0.01 0.01 -0.00 -0.00 -0.00 -0.06 0.01 0.02 -0.00 0.21 0.01 -0.00 -0.09 -0.16 -0.20 0.03 -0.05 -0.02 -0.01 0.02 -0.01 -0.03 0.00 -0.02 0.04 -0.03 0.01 -0.01 -0.01 -0.01 -0.01 0.06 0.18 0.03 -0.07 0.16 -0.00 0.20 -0.07 0.02 -0.12 0.01 -0.02 0.06 0.05 -0.00 -0.09 0.05 -0.12 -0.03 -0.01 0.02 -0.06 0.03 -0.01 0.05 -0.03 0.02 0.08 0.08 -0.01 0.00 -0.02 -0.08 -0.00 -0.05 -0.02 0.06 0.01 0.07 0.06 -0.00 0.07 -0.01 0.01 -0.06 0.02 0.08 -0.01 0.02 0.06 0.00 0.01 -0.07 0.01 -0.02 0.02 0.05 0.04 -0.01 -0.03 0.05 -0.01 -0.04 0.25 0.12 -0.37 0.23 -0.03 0.01 -0.04 0.06 -0.03 0.16 -0.06 -0.02 0.10 -0.00 -0.04 0.06 -0.09 -0.01 0.39 0.15 -0.02 0.02 -0.11 0.03 -0.02 0.12 0.04 0.02 0.08 0.06 -0.01 -0.26 0.15 0.01 0.01 0.00 -0.03 0.04 0.20 0.01 -0.00 -0.10 0.10 0.02 0.00 0.06 0.02 -0.02 -0.02 -0.02 -0.06 0.01 0.01 -0.01 0.03 -0.02 -0.00 -0.02 0.03 0.04 -0.08 -0.07 0.11 -0.02 -0.02 -0.00 -0.07 0.02 0.01 0.06 0.02 -0.01 -0.03 -0.01 -0.01 0.05 0.06 -0.09 0.07 0.10 0.00 0.07 -0.02 0.01 -0.02 0.05 0.00 -0.09 -0.08 0.01 0.01 -0.01 -0.09 0.00 -0.08 -0.02 -0.04 -0.00 -0.04 -0.04 -0.00 -0.03 0.03 -0.01 0.08 -0.04 -0.05 0.02 -0.02 -0.12 0.02 -0.02 0.09 -0.02 0.02 -0.05 -0.07 -0.09 0.03 0.07 -0.09 0.01 0.08 -0.10 -0.18 -0.58 -0.08 -0.03 -0.12 -0.05 -0.08 -0.02 -0.29 0.07 -0.07 0.12 -0.16 0.02 -0.07 0.01 0.00 -0.26 -0.12 -0.00 -0.08 -0.01 -0.02 -0.02 0.07 0.05 0.01 0.07 0.05 -0.02 -0.28 0.14 0.00 -0.00 -0.01 -0.01 0.00 0.09 0.00 -0.00 -0.03 0.02 -0.01 0.01 0.01 0.01 0.04 -0.02 0.01 0.10 -0.02 0.01 -0.05 0.01 -0.00 0.02 0.03 -0.01 -0.02 -0.01 -0.03 -0.14 -0.02 0.02 0.08 0.00 -0.02 -0.09 0.01 0.01 -0.01 -0.01 0.01 0.04 0.01 0.02 -0.08 0.02 0.03 0.01 0.02 -0.00 -0.00 0.00 0.02 0.00 -0.02 -0.02 0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.01 -0.05 -0.01 -0.06 -0.04 0.01 -0.05 -0.02 -0.01 0.00 0.00 -0.11 -0.01 -0.02 0.06 -0.04 -0.01 0.03 -0.01 0.03 -0.01 -0.04 0.01 -0.01 -0.03 0.01 -0.00 -0.01 -0.03 0.11 0.74 -0.03 0.09 0.53 -0.02 -0.02 -0.01 -0.09 0.02 -0.03 0.06 -0.06 0.01 -0.03 -0.01 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 -0.01 0.05 0.02 0.01 0.06 0.02 -0.01 -0.11 0.06 0.00 -0.00 -0.01 0.00 0.00 -0.03 -0.00 0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.02 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.00 0.01 0.08 0.01 -0.01 -0.04 0.00 -0.02 -0.15 -0.00 -0.00 0.01 -0.00 0.01 0.06 -0.00 -0.00 0.04 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.02 0.02 -0.03 0.03 0.00 0.06 -0.01 0.01 -0.01 0.00 -0.01 -0.00 0.00 0.03 -0.01 0.00 -0.01 -0.02 -0.00 0.01 0.02 -0.01 0.01 0.03 0.02 -0.02 -0.02 0.02 -0.08 -0.50 -0.04 0.15 0.82 0.01 0.01 0.00 0.03 -0.01 0.01 -0.02 0.03 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 -0.03 -0.01 -0.00 -0.03 -0.00 0.01 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 -0.01 0.02 0.15 0.00 -0.00 -0.03 -0.11 0.02 -0.07 -0.00 0.02 0.08 0.12 -0.04 -0.05 -0.00 0.01 0.03 0.00 -0.00 -0.01 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -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 0.18 -0.00 0.15 0.06 0.03 -0.20 -0.11 0.03 -0.41 0.05 -0.39 -0.04 -0.04 0.36 -0.16 0.01 -0.02 -0.15 0.16 -0.15 -0.36 -0.03 -0.09 -0.19 -0.20 0.05 0.12 0.01 -0.03 -0.17 0.00 -0.02 -0.08 -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 -0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.07 0.01 -0.00 0.07 0.06 0.00 0.01 -0.05 -0.00 0.07 -0.01 -0.12 0.06 -0.02 0.14 0.08 -0.00 -0.01 0.02 0.09 -0.07 -0.08 0.01 0.01 -0.01 -0.09 0.08 -0.16 0.02 0.02 -0.03 0.02 -0.04 0.16 -0.03 -0.02 0.01 -0.00 -0.01 0.05 -0.01 -0.02 0.00 -0.03 -0.03 -0.05 0.01 -0.01 -0.03 0.00 -0.01 -0.04 0.01 0.04 -0.00 0.01 0.00 0.03 -0.03 -0.00 -0.06 0.02 0.19 -0.08 0.27 0.01 -0.02 -0.13 0.03 -0.06 -0.07 0.14 0.13 -0.04 0.13 0.15 0.01 0.12 -0.50 0.08 0.03 -0.04 0.08 -0.01 0.02 0.13 0.21 -0.16 -0.21 0.03 -0.15 0.07 -0.05 0.15 -0.04 -0.07 0.12 -0.02 0.22 -0.06 0.01 -0.04 0.11 -0.05 0.07 0.11 -0.01 -0.09 -0.03 -0.00 0.05 0.09 -0.03 0.00 -0.07 0.01 -0.00 -0.08 0.02 0.00 -0.07 0.02 -0.01 -0.02 0.00 -0.00 0.05 0.03 0.00 0.00 -0.03 -0.01 0.04 -0.01 0.02 -0.13 0.02 0.05 0.02 -0.00 -0.03 -0.07 -0.04 0.03 0.13 -0.02 -0.04 -0.06 0.06 0.04 -0.06 0.00 0.01 -0.02 0.01 -0.02 0.07 -0.01 -0.00 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.01 -0.02 -0.03 0.00 -0.01 -0.01 -0.00 -0.00 -0.03 0.01 0.02 0.00 0.00 0.00 0.02 -0.02 -0.00 -0.04 0.02 -0.05 0.16 -0.17 0.20 0.03 0.32 -0.15 0.17 -0.26 -0.09 0.05 0.01 -0.08 0.01 -0.02 -0.07 0.35 -0.05 -0.19 0.25 0.18 0.26 -0.07 -0.32 -0.08 0.22 0.12 0.00 -0.06 0.04 0.01 0.11 -0.06 -0.04 0.08 -0.01 0.15 -0.04 0.01 -0.03 0.07 -0.03 0.04 0.05 -0.01 -0.02 -0.01 -0.00 0.02 0.04 -0.01 0.00 -0.06 0.01 -0.00 -0.06 0.01 0.00 -0.03 0.01 -0.00 0.08 -0.01 -0.01 0.10 0.04 0.00 0.01 -0.07 -0.01 0.04 -0.01 0.02 0.01 -0.00 -0.05 -0.02 -0.00 0.04 -0.03 -0.03 -0.00 -0.00 0.06 -0.01 0.06 -0.04 -0.00 0.07 -0.02 0.05 -0.05 0.02 -0.03 -0.06 0.02 0.04 -0.08 0.01 0.02 -0.08 0.01 0.02 -0.05 -0.01 -0.03 -0.06 0.00 -0.02 0.02 -0.01 -0.02 -0.05 0.02 0.01 0.02 0.00 0.00 0.06 -0.02 -0.01 -0.07 0.05 -0.18 0.10 -0.25 0.01 0.01 0.23 -0.01 0.08 0.15 0.05 -0.32 -0.04 -0.04 0.26 -0.13 0.01 -0.02 -0.13 0.09 -0.15 0.03 -0.16 0.08 0.32 0.15 -0.21 -0.16 -0.04 0.08 0.01 -0.02 -0.07 -0.07 -0.10 0.16 -0.02 0.28 -0.08 0.01 -0.07 0.14 -0.07 0.02 -0.02 -0.01 0.10 0.04 -0.01 -0.02 -0.04 0.01 0.01 -0.19 -0.00 -0.02 -0.18 -0.01 0.00 0.03 -0.03 -0.00 -0.05 0.01 0.00 -0.06 -0.03 -0.00 -0.01 0.04 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.03 0.01 -0.01 0.02 -0.07 -0.02 -0.00 0.02 0.07 -0.04 0.03 -0.04 0.00 -0.05 0.01 -0.03 0.03 -0.01 0.02 0.04 0.01 -0.03 0.05 -0.01 -0.01 0.05 -0.01 -0.01 0.03 0.01 0.02 0.04 -0.00 0.02 -0.01 0.00 0.01 0.03 -0.01 -0.00 -0.02 -0.00 -0.00 -0.04 0.01 0.00 0.04 -0.03 -0.16 0.17 -0.27 0.12 0.03 0.38 -0.09 0.16 -0.00 0.05 -0.34 -0.05 -0.05 0.33 -0.16 0.01 -0.01 -0.15 0.01 -0.06 0.16 -0.07 0.07 0.27 0.22 -0.20 -0.20 0.02 -0.05 -0.01 0.02 0.02 -0.10 0.06 -0.10 0.01 -0.18 0.05 -0.01 0.04 -0.09 0.04 -0.01 0.01 0.01 -0.06 -0.03 0.01 0.01 0.02 -0.00 -0.01 0.12 0.00 0.01 0.11 0.00 -0.00 -0.02 0.02 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.03 0.09 -0.05 0.01 0.00 -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 0.02 -0.05 0.01 -0.02 0.02 -0.01 -0.06 0.04 -0.01 0.05 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 0.00 0.00 -0.02 -0.00 0.05 0.06 0.00 -0.03 -0.04 0.01 -0.12 0.08 -0.02 0.00 -0.03 0.01 -0.00 0.01 -0.04 -0.01 0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 0.02 0.03 -0.01 0.02 0.03 -0.00 0.01 -0.04 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.06 -0.05 0.00 -0.06 0.04 -0.01 -0.07 0.17 -0.01 0.27 -0.07 0.03 -0.10 0.18 -0.07 -0.21 -0.40 0.00 0.51 0.21 -0.00 -0.21 -0.38 0.12 -0.01 0.14 0.01 0.02 0.11 0.03 0.00 -0.12 0.06 0.00 -0.03 0.01 -0.00 -0.12 0.01 0.01 0.02 -0.10 0.04 -0.04 0.01 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 -0.02 0.03 -0.00 0.00 0.01 -0.00 -0.01 0.05 -0.01 -0.01 0.04 -0.01 0.00 -0.00 -0.02 0.02 0.01 -0.01 0.02 0.02 -0.01 -0.00 0.03 0.01 -0.04 0.03 0.00 0.00 0.12 0.01 -0.01 0.00 0.16 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.02 0.00 -0.01 -0.02 -0.00 -0.01 0.02 -0.00 -0.01 0.01 0.02 0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.02 0.02 -0.01 -0.01 0.00 -0.03 -0.04 -0.02 -0.12 0.03 -0.04 0.07 -0.08 0.01 -0.03 -0.12 -0.01 0.15 0.06 -0.03 -0.11 -0.15 0.03 0.07 -0.50 -0.07 -0.08 -0.47 -0.10 0.03 0.50 -0.25 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.02 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 -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 0.01 0.01 -0.00 0.00 -0.00 0.01 0.01 0.02 0.01 -0.01 -0.06 0.00 -0.01 -0.10 -0.01 0.01 0.10 -0.01 0.01 0.12 -0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.00 0.02 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.02 0.01 -0.01 -0.03 -0.00 -0.01 0.04 -0.01 -0.00 0.00 0.01 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.00 0.01 -0.41 0.17 -0.14 0.06 -0.08 -0.22 0.34 -0.12 -0.11 0.43 0.20 -0.14 -0.02 -0.07 -0.26 -0.40 -0.21 -0.12 -0.01 0.03 0.01 0.00 0.05 -0.00 -0.01 -0.02 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.03 0.06 -0.01 -0.01 0.02 -0.00 -0.05 0.01 0.05 0.11 -0.03 0.01 -0.05 -0.01 -0.06 -0.01 -0.01 0.00 0.02 0.00 0.00 0.02 -0.05 0.01 -0.03 0.02 -0.01 -0.02 0.01 -0.00 0.05 0.00 0.00 0.03 -0.02 0.01 -0.00 -0.00 0.01 -0.04 -0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.22 -0.03 0.26 0.09 0.00 -0.10 -0.04 -0.00 -0.24 -0.17 -0.31 0.08 -0.17 -0.32 -0.00 -0.11 0.47 -0.08 -0.07 0.08 0.23 0.08 0.03 0.10 0.24 -0.10 -0.21 -0.07 -0.01 0.00 -0.02 -0.11 0.02 -0.03 0.08 0.00 0.08 -0.01 0.03 -0.10 0.10 -0.03 -0.05 -0.04 0.01 0.03 0.02 0.03 0.04 0.01 0.02 -0.00 0.02 0.01 0.00 0.02 0.01 -0.00 -0.03 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.07 0.00 -0.01 -0.05 0.05 0.08 -0.05 -0.00 0.01 0.05 -0.05 -0.09 -0.03 -0.00 0.00 0.02 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.17 -0.14 -0.09 -0.30 -0.02 -0.28 0.17 -0.15 0.40 0.03 -0.20 -0.01 -0.02 0.19 -0.08 0.01 -0.02 -0.07 -0.20 0.26 0.31 0.33 -0.07 -0.24 0.18 0.10 -0.11 0.00 -0.01 -0.08 0.00 0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.04 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 -0.01 -0.00 0.01 0.04 0.00 -0.00 -0.04 -0.00 -0.01 -0.04 -0.00 0.00 0.04 0.19 -0.00 0.01 -0.16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.00 0.02 0.00 0.01 0.00 0.01 -0.00 0.14 -0.04 0.05 -0.00 0.02 0.08 -0.14 0.04 0.04 0.13 0.06 -0.04 -0.01 -0.02 -0.08 -0.12 -0.06 -0.04 0.18 0.49 -0.25 0.11 -0.52 0.27 0.37 0.01 0.03 -0.00 0.01 -0.00 0.01 0.01 0.01 0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.01 -0.00 -0.02 -0.01 -0.02 -0.02 0.02 0.12 0.01 -0.02 -0.11 0.02 -0.01 -0.12 -0.01 0.03 0.10 -0.06 0.00 -0.01 0.05 -0.00 0.00 0.02 -0.00 0.03 0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.03 -0.00 -0.01 0.01 0.02 0.00 0.00 0.01 0.02 -0.01 -0.02 0.01 0.00 -0.00 -0.02 -0.01 0.01 0.45 -0.18 0.15 -0.08 0.09 0.24 -0.37 0.12 0.13 0.33 0.12 -0.11 0.05 -0.03 -0.22 -0.34 -0.20 -0.08 -0.06 -0.16 0.08 -0.04 0.16 -0.09 -0.12 -0.01 -0.01 0.00 -0.05 0.01 -0.02 -0.05 0.00 0.00 -0.00 -0.00 -0.03 0.03 -0.00 0.00 -0.01 0.00 -0.08 -0.00 -0.00 0.04 -0.01 -0.03 -0.03 0.01 -0.00 0.04 0.00 0.03 -0.08 -0.03 0.00 0.03 0.02 -0.00 0.08 -0.01 0.01 -0.09 0.06 -0.01 -0.01 0.09 -0.02 0.17 0.06 -0.01 0.14 -0.04 0.03 -0.01 -0.00 -0.01 -0.14 -0.06 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.01 0.01 0.00 -0.00 -0.13 0.01 -0.15 -0.06 -0.00 0.07 0.04 -0.00 0.18 0.04 0.08 -0.02 0.04 0.08 0.00 0.03 -0.13 0.02 0.06 -0.06 -0.16 -0.05 -0.02 -0.07 -0.15 0.05 0.13 -0.17 -0.03 0.00 0.13 0.05 -0.01 -0.09 0.31 0.02 0.34 -0.07 0.12 -0.40 0.41 -0.11 0.06 0.09 -0.01 -0.11 -0.06 -0.01 0.02 0.06 -0.03 -0.02 -0.02 0.03 -0.00 0.05 -0.01 -0.03 -0.03 0.02 0.01 -0.05 0.01 0.00 0.14 -0.00 -0.00 -0.00 0.01 0.03 0.03 -0.00 -0.01 0.01 -0.00 -0.03 0.01 -0.00 0.02 -0.01 -0.01 -0.01 -0.00 -0.00 0.02 -0.00 0.01 -0.05 -0.03 0.00 0.04 -0.01 0.01 0.04 -0.02 0.01 -0.05 0.09 -0.02 -0.02 0.08 -0.01 0.06 -0.16 0.03 0.04 -0.15 0.02 -0.07 -0.13 0.02 -0.03 0.12 -0.02 0.01 0.13 -0.02 0.01 -0.02 -0.02 -0.00 -0.02 -0.01 -0.05 0.01 -0.07 -0.02 -0.00 0.05 0.01 0.01 0.07 0.01 0.02 -0.00 0.01 0.02 -0.00 0.01 -0.05 0.01 0.02 -0.01 -0.07 -0.01 -0.02 -0.05 -0.06 0.03 0.05 -0.20 -0.04 0.00 0.02 -0.06 0.01 -0.02 -0.22 -0.03 -0.49 0.16 -0.08 0.09 -0.24 0.11 0.03 -0.18 -0.04 0.49 0.23 -0.03 -0.01 -0.16 0.10 0.00 0.03 -0.01 0.01 -0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 -0.02 0.00 -0.02 -0.01 0.00 -0.12 -0.13 0.01 0.01 0.03 -0.00 0.05 0.01 0.00 0.01 0.03 -0.00 0.04 -0.08 0.02 0.04 0.08 -0.01 -0.04 0.12 -0.02 0.03 0.01 -0.00 0.03 -0.05 0.01 0.00 0.01 -0.00 0.01 -0.02 0.00 -0.05 -0.04 0.00 -0.01 0.01 -0.00 0.03 0.02 -0.00 -0.01 -0.01 -0.00 0.00 0.01 0.01 -0.01 -0.07 0.03 -0.07 0.00 -0.08 0.07 -0.08 0.12 -0.07 -0.09 0.03 -0.07 -0.10 -0.01 -0.05 0.24 -0.04 0.08 -0.12 -0.08 -0.08 0.02 0.07 -0.01 -0.08 -0.01 0.41 -0.09 0.02 0.31 0.66 -0.10 -0.01 -0.01 -0.01 -0.05 0.01 -0.01 -0.00 -0.01 0.01 0.04 0.03 -0.01 0.06 0.03 0.00 0.05 0.04 0.00 0.00 -0.02 -0.00 -0.01 -0.00 -0.02 -0.01 0.04 -0.02 -0.00 0.06 -0.01 0.01 -0.14 -0.05 0.00 -0.04 -0.03 -0.01 0.05 -0.01 0.03 0.01 0.00 0.04 0.04 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 -0.00 -0.01 -0.01 -0.00 0.02 0.00 0.00 -0.05 0.01 -0.01 -0.03 -0.02 0.00 0.00 -0.03 0.00 0.03 -0.12 0.02 -0.00 0.13 -0.02 0.07 -0.12 0.01 -0.07 -0.07 0.01 -0.02 0.07 -0.01 0.03 0.04 -0.00 -0.00 0.31 0.16 0.00 -0.11 -0.09 0.03 0.02 0.01 0.04 0.00 0.01 -0.03 0.02 -0.06 0.03 0.03 -0.01 0.03 0.03 0.01 0.02 -0.08 0.01 -0.03 0.03 0.05 0.04 -0.00 -0.01 0.03 0.02 -0.02 -0.03 0.00 0.00 0.03 0.05 -0.01 -0.07 -0.09 -0.04 -0.28 0.09 -0.04 -0.01 -0.09 0.08 0.05 0.01 -0.02 0.12 0.06 -0.01 0.05 0.02 0.02 -0.16 0.08 0.17 0.13 0.07 0.22 -0.03 -0.59 0.31 -0.00 -0.10 0.02 -0.00 0.01 -0.04 0.00 -0.03 -0.02 0.01 -0.05 0.01 -0.08 -0.12 0.02 -0.06 -0.10 0.01 0.03 0.05 -0.01 0.05 0.04 -0.01 0.03 0.05 -0.01 -0.01 0.03 -0.01 0.13 -0.08 0.02 0.03 0.06 -0.01 0.04 0.04 -0.00 -0.05 0.25 -0.04 -0.04 -0.14 0.01 -0.14 0.11 -0.02 0.06 0.06 -0.01 0.05 -0.04 0.01 -0.03 -0.02 0.00 -0.00 0.23 0.09 0.00 -0.09 -0.06 -0.06 -0.12 0.02 -0.14 -0.00 -0.12 0.10 -0.09 0.16 -0.10 -0.02 0.05 -0.08 -0.06 -0.04 -0.04 0.25 -0.03 0.11 -0.14 -0.11 -0.16 0.03 0.10 -0.05 -0.13 0.00 -0.06 0.02 -0.00 -0.12 -0.15 0.02 0.09 -0.04 0.03 0.20 -0.06 0.02 0.09 -0.06 -0.01 -0.06 -0.03 0.02 -0.07 -0.03 0.00 -0.05 -0.04 -0.01 -0.12 0.03 0.13 0.10 0.03 0.16 -0.02 -0.42 0.21 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.04 0.33 0.00 -0.01 -0.04 0.00 -0.04 -0.09 0.00 -0.02 -0.14 0.00 0.01 -0.10 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 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 -0.16 0.09 -0.27 -0.05 0.00 0.12 -0.09 0.13 -0.00 -0.13 0.45 0.05 0.12 -0.39 0.20 -0.02 0.04 0.30 0.09 -0.13 0.08 0.04 0.05 0.15 0.21 -0.18 -0.22 -0.01 -0.01 -0.06 0.01 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 0.01 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.02 0.00 -0.22 0.22 -0.03 -0.02 0.05 -0.01 0.09 -0.08 -0.01 0.06 -0.06 0.01 0.09 -0.07 0.04 0.06 -0.03 0.01 0.00 0.01 -0.00 -0.01 -0.02 0.00 -0.02 -0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.02 0.00 -0.04 0.01 -0.00 0.01 0.04 -0.01 0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.03 0.01 0.00 -0.01 -0.01 -0.15 0.12 -0.27 -0.01 -0.01 0.38 -0.05 0.19 0.23 -0.11 -0.19 0.06 -0.10 -0.23 0.00 -0.02 0.09 0.00 -0.01 0.09 -0.28 0.03 -0.12 -0.35 -0.16 0.18 0.18 0.21 -0.03 0.01 -0.04 -0.06 0.00 0.03 -0.03 0.00 0.02 -0.01 -0.00 0.03 -0.03 0.01 -0.02 0.01 0.01 -0.06 -0.02 0.00 -0.02 0.00 -0.02 -0.02 0.00 0.02 0.01 0.00 0.02 -0.00 -0.05 0.02 -0.01 -0.02 0.00 -0.00 0.02 0.00 -0.00 0.00 0.00 0.11 0.06 -0.01 -0.04 -0.12 0.02 -0.04 0.05 -0.01 0.02 0.04 -0.00 0.02 0.02 -0.00 0.02 0.04 -0.01 0.10 0.04 -0.00 -0.19 -0.04 -0.00 -0.01 0.01 -0.00 -0.16 -0.15 0.02 0.08 0.07 -0.01 0.07 -0.01 0.00 0.04 -0.13 0.02 0.04 0.12 -0.02 -0.02 0.05 -0.01 -0.01 -0.03 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.04 -0.10 0.02 -0.10 0.00 -0.10 0.07 -0.08 0.08 -0.03 0.02 0.02 -0.03 0.01 -0.02 -0.05 0.17 -0.03 0.07 -0.09 -0.04 -0.11 0.03 0.08 -0.04 -0.10 0.00 0.73 0.04 0.02 -0.12 -0.15 0.02 -0.04 -0.08 -0.03 -0.17 0.06 -0.03 -0.01 -0.06 0.05 -0.08 0.01 0.04 -0.19 -0.07 0.00 -0.06 -0.01 -0.05 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 -0.00 0.04 -0.02 -0.00 -0.01 -0.00 0.06 -0.03 0.01 0.16 0.13 -0.01 -0.07 -0.03 0.00 -0.05 -0.04 0.00 -0.06 -0.03 0.00 -0.05 -0.04 0.00 0.02 -0.00 0.00 -0.02 -0.00 0.00 0.01 -0.05 0.01 -0.11 0.04 -0.01 -0.05 0.00 -0.00 0.05 -0.15 0.02 -0.05 0.01 -0.00 0.07 0.11 -0.01 0.00 -0.00 -0.00 -0.01 -0.03 0.00 -0.00 0.07 0.02 0.00 -0.02 -0.02 0.11 0.12 0.03 0.19 0.01 0.06 -0.08 0.04 -0.16 0.13 0.04 -0.07 0.12 0.06 0.07 0.04 -0.24 0.04 -0.10 0.08 0.13 0.20 -0.00 -0.04 0.12 0.10 -0.06 0.17 -0.00 0.01 0.39 0.52 -0.07 0.05 -0.05 0.02 0.06 -0.01 0.00 0.05 -0.05 0.00 -0.09 -0.02 0.04 -0.19 -0.07 0.00 -0.08 -0.04 -0.04 -0.04 -0.01 0.04 0.03 -0.01 0.05 -0.01 -0.11 0.05 -0.01 -0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.01 -0.00 0.10 0.11 -0.01 -0.09 -0.07 0.01 -0.02 -0.04 0.01 -0.04 -0.03 0.00 -0.02 -0.04 -0.00 -0.06 0.00 -0.00 0.01 0.02 -0.00 -0.02 0.07 -0.01 0.12 -0.07 0.02 0.05 0.11 -0.01 0.01 0.01 -0.00 0.03 -0.00 0.00 -0.05 -0.03 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.07 0.12 -0.01 0.11 -0.01 0.04 -0.08 0.08 -0.10 0.10 0.01 -0.05 0.09 0.03 0.05 -0.01 -0.08 0.02 -0.09 0.11 0.06 0.11 -0.02 -0.02 0.07 0.12 -0.02 0.60 0.00 0.02 -0.39 -0.47 0.06 -0.03 0.04 -0.01 -0.01 -0.00 0.00 -0.03 0.03 -0.01 0.05 0.04 -0.02 0.08 0.02 0.00 0.05 0.05 0.01 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.01 -0.01 0.01 0.00 -0.03 0.00 0.01 -0.04 0.01 0.00 0.01 -0.00 -0.01 0.19 -0.03 -0.02 0.09 -0.02 0.06 -0.18 0.03 -0.01 -0.02 -0.01 0.01 -0.01 0.00 -0.01 -0.02 0.01 0.03 0.17 -0.02 0.03 -0.18 0.03 0.09 0.03 0.00 -0.08 -0.20 0.03 -0.18 0.13 -0.03 -0.15 0.15 -0.03 0.06 -0.01 0.00 0.19 -0.15 0.03 0.00 0.02 -0.00 -0.07 0.04 -0.01 -0.00 -0.04 -0.01 -0.00 0.01 0.01 0.05 0.03 0.01 0.06 0.01 0.10 -0.02 0.02 0.04 -0.01 -0.08 -0.00 -0.01 -0.07 0.02 0.01 -0.01 0.00 -0.02 -0.01 -0.05 0.08 -0.02 -0.10 0.06 0.03 -0.02 0.03 0.18 -0.03 0.38 0.47 -0.06 -0.06 0.03 -0.04 -0.11 0.04 -0.00 -0.05 0.03 0.03 0.08 -0.21 -0.10 0.13 0.07 -0.02 0.04 -0.15 0.18 0.04 0.03 -0.04 -0.03 0.04 -0.03 0.01 0.06 -0.03 -0.01 0.00 -0.00 0.02 0.02 -0.00 0.00 -0.00 0.00 -0.08 -0.00 -0.00 -0.03 0.02 -0.00 0.11 -0.12 0.03 0.00 -0.01 0.00 0.02 0.02 -0.00 0.00 -0.01 -0.00 -0.11 -0.01 -0.01 0.04 0.23 -0.03 0.04 0.10 -0.01 0.06 -0.13 0.02 -0.06 -0.02 0.00 -0.04 -0.06 0.01 0.07 -0.19 0.03 0.10 0.18 -0.02 -0.03 0.06 -0.01 0.05 -0.02 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.00 -0.06 -0.08 0.02 -0.06 -0.08 0.00 0.05 -0.07 0.01 -0.01 0.03 -0.00 -0.02 -0.01 -0.01 -0.01 0.01 0.01 -0.45 -0.01 -0.01 -0.08 -0.10 0.01 -0.05 -0.11 -0.03 -0.12 0.05 -0.04 -0.04 -0.06 0.07 -0.31 -0.08 0.20 -0.41 -0.12 -0.00 -0.28 -0.16 -0.19 -0.01 -0.02 0.00 0.01 -0.01 0.02 0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.03 -0.01 0.00 0.01 0.01 -0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.00 0.02 -0.00 -0.01 0.00 0.01 0.02 -0.00 0.00 0.02 -0.00 0.00 -0.02 -0.00 -0.00 -0.01 -0.01 0.00 0.02 0.03 -0.00 0.02 0.04 -0.01 -0.04 -0.02 0.00 -0.04 0.01 -0.00 0.02 0.00 0.00 0.02 0.01 0.00 -0.00 0.03 0.02 -0.01 -0.13 0.05 0.05 -0.00 0.03 0.04 0.02 0.04 0.00 -0.02 0.05 -0.01 -0.10 -0.02 -0.01 -0.08 0.05 0.05 -0.10 0.02 0.01 -0.04 -0.06 0.05 0.00 -0.05 0.06 -0.02 -0.03 -0.13 -0.00 -0.00 -0.01 0.00 -0.00 -0.04 -0.04 -0.03 -0.01 0.00 -0.01 -0.03 -0.02 0.05 -0.06 0.01 0.05 -0.03 -0.00 -0.00 -0.05 -0.01 -0.06 0.32 0.48 -0.18 -0.27 0.49 -0.24 0.03 0.26 -0.26 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.01 -0.00 -0.01 0.01 0.00 0.01 0.02 -0.00 0.01 -0.01 0.02 0.01 -0.10 0.01 0.04 -0.03 -0.05 -0.02 -0.00 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.02 -0.00 -0.03 -0.03 0.00 -0.02 -0.03 0.00 0.03 0.01 0.00 0.04 -0.01 0.00 -0.02 0.01 -0.00 0.01 0.01 -0.00 -0.00 0.02 0.01 -0.00 -0.05 0.02 -0.08 0.03 -0.07 -0.06 -0.03 -0.09 -0.02 0.05 -0.10 0.05 0.39 0.09 0.07 0.34 -0.20 -0.18 0.36 -0.06 -0.06 0.18 0.24 -0.17 -0.01 0.25 -0.26 0.14 0.13 0.15 -0.00 0.00 0.03 0.01 -0.00 0.07 0.00 0.05 0.05 -0.00 -0.00 0.06 -0.02 -0.05 -0.04 -0.08 0.02 -0.08 -0.01 -0.01 -0.04 -0.08 0.00 0.11 0.17 -0.06 -0.09 0.17 -0.08 0.01 0.09 -0.09 -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 0.01 -0.00 -0.01 -0.00 -0.05 0.01 -0.09 -0.00 0.02 -0.01 0.04 -0.03 -0.06 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 0.35 -0.11 0.27 0.17 0.12 0.37 0.02 -0.09 0.43 -0.02 -0.09 -0.02 -0.00 -0.08 0.05 0.04 -0.08 0.04 -0.05 0.17 0.30 -0.15 0.00 0.29 -0.30 0.15 0.15 -0.04 -0.00 -0.01 -0.00 -0.00 -0.02 -0.02 -0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.02 0.01 0.02 -0.01 0.02 0.00 0.00 0.01 0.02 -0.00 -0.02 -0.03 0.01 0.02 -0.03 0.01 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.01 0.00 0.00 -0.04 0.02 -0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 0.01 0.03 -0.00 0.00 0.03 -0.06 0.01 -0.01 -0.01 0.00 -0.01 0.02 -0.00 0.02 0.02 -0.00 -0.01 0.06 -0.01 -0.02 0.01 -0.00 -0.04 -0.07 0.01 -0.02 0.01 0.00 0.13 0.08 -0.00 -0.00 -0.02 -0.01 0.00 0.03 -0.01 0.04 -0.00 0.02 0.03 0.01 0.03 0.00 -0.01 0.04 0.02 -0.01 -0.01 0.01 -0.01 0.02 0.00 -0.01 0.00 0.01 -0.02 -0.03 0.03 0.00 -0.02 0.03 -0.01 -0.02 0.03 -0.00 0.00 -0.02 -0.03 0.00 0.12 -0.04 0.08 0.11 -0.01 -0.02 0.11 -0.05 -0.07 -0.44 -0.28 0.29 -0.39 -0.05 -0.06 -0.41 -0.34 -0.24 -0.05 -0.09 0.02 0.04 -0.09 0.03 -0.01 -0.04 0.05 0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.07 0.02 -0.01 -0.01 -0.02 0.00 0.03 0.03 -0.00 -0.01 0.01 -0.02 -0.00 0.06 -0.01 -0.01 0.01 0.01 -0.02 0.00 -0.00 -0.05 -0.01 -0.00 0.02 0.01 -0.00 0.02 0.04 -0.01 -0.01 -0.05 0.01 -0.03 -0.07 0.01 0.09 0.02 0.00 0.07 -0.03 0.01 -0.12 0.03 -0.00 -0.02 -0.00 -0.00 -0.00 0.03 0.01 -0.00 -0.03 0.01 0.06 -0.06 0.06 0.01 0.03 0.09 0.02 -0.03 0.08 -0.02 -0.23 -0.06 -0.03 -0.20 0.13 0.09 -0.17 0.04 0.02 -0.05 -0.05 0.02 0.00 -0.08 0.05 -0.07 -0.03 0.28 0.01 0.01 -0.02 -0.05 0.01 0.43 -0.03 0.30 0.28 -0.03 -0.06 0.38 -0.10 -0.30 0.07 -0.06 -0.05 -0.02 -0.01 -0.01 0.06 -0.02 0.08 0.05 0.11 -0.02 -0.05 0.10 -0.04 -0.00 0.05 -0.06 -0.00 -0.01 0.00 -0.00 -0.02 0.00 -0.00 0.00 0.00 0.10 0.00 0.00 0.01 0.02 -0.00 -0.00 -0.05 0.01 0.00 -0.01 0.01 0.01 -0.03 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.03 0.06 -0.01 -0.00 0.01 -0.00 -0.04 -0.10 0.01 0.00 0.04 -0.01 0.05 0.07 -0.01 -0.08 -0.02 0.00 -0.09 0.01 -0.01 -0.08 0.04 0.00 -0.01 -0.01 0.00 0.00 -0.02 -0.00 0.00 0.02 -0.00 -0.02 0.04 -0.03 0.00 -0.02 -0.05 -0.01 0.02 -0.04 -0.01 0.12 0.04 -0.00 0.10 -0.08 -0.04 0.08 -0.02 -0.02 0.03 0.03 -0.00 -0.00 0.05 -0.02 0.05 0.02 -0.29 0.00 -0.01 0.01 0.04 -0.01 0.42 -0.25 0.27 0.37 -0.06 -0.13 0.38 -0.20 -0.20 0.08 0.14 -0.04 0.17 0.03 0.00 0.08 0.15 -0.00 -0.03 -0.05 0.01 0.02 -0.06 0.01 -0.01 -0.02 0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.04 0.00 -0.07 0.00 -0.08 0.01 -0.04 0.02 0.06 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.02 0.00 0.02 0.02 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.28 -0.06 0.20 0.13 0.09 0.26 0.01 -0.07 0.33 0.04 0.32 0.08 0.05 0.28 -0.17 -0.14 0.27 -0.06 0.05 -0.16 -0.28 0.16 0.00 -0.26 0.29 -0.12 -0.14 -0.05 -0.01 -0.00 -0.03 -0.05 0.01 0.01 -0.01 0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.01 0.02 0.02 -0.01 0.01 -0.00 0.01 0.02 0.02 0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 0.00 0.01 0.01 0.01 0.00 0.00 0.00 -0.12 -0.04 0.00 0.02 0.05 -0.01 -0.09 -0.07 0.01 0.00 -0.02 0.03 0.01 -0.01 0.00 0.01 -0.02 -0.02 0.19 0.04 0.00 -0.04 -0.17 0.02 -0.15 -0.05 0.00 0.07 0.15 -0.02 0.18 0.11 -0.01 -0.12 0.05 -0.01 0.12 -0.15 0.03 0.07 0.13 -0.02 -0.06 0.05 0.00 -0.03 -0.06 0.00 -0.00 -0.03 -0.01 -0.01 0.02 0.00 -0.05 0.14 -0.09 0.03 -0.04 -0.14 -0.02 0.04 -0.06 -0.06 0.03 0.04 -0.05 0.02 -0.06 0.03 -0.05 0.01 -0.02 0.05 0.05 0.02 0.01 0.15 -0.06 0.16 0.04 -0.57 0.03 -0.03 -0.06 0.13 -0.02 0.12 -0.12 0.09 -0.04 0.01 -0.14 0.09 0.01 -0.09 -0.02 0.24 0.02 0.10 -0.01 0.08 -0.02 0.12 -0.08 0.04 -0.13 -0.10 -0.01 0.02 -0.01 0.12 -0.06 0.08 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.01 0.04 -0.01 0.00 -0.02 0.01 -0.00 0.08 -0.06 0.01 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.05 -0.01 -0.10 -0.01 -0.00 -0.02 0.01 -0.00 0.04 -0.00 0.00 -0.02 0.02 -0.00 0.01 -0.06 0.01 0.06 0.04 -0.01 -0.07 -0.02 0.00 -0.01 -0.05 -0.00 0.03 -0.03 0.01 -0.00 0.01 0.00 -0.00 -0.02 -0.01 0.01 -0.00 0.01 -0.01 -0.00 0.02 -0.01 0.01 0.01 -0.04 0.04 0.04 -0.04 0.02 -0.05 -0.01 0.03 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.02 0.06 -0.01 0.06 0.13 -0.02 0.09 0.39 0.07 -0.26 0.04 0.15 0.11 0.12 -0.19 -0.30 0.25 0.20 0.31 0.03 -0.05 -0.25 0.24 -0.35 -0.09 0.03 0.11 0.07 0.06 0.14 0.04 0.11 -0.10 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -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 0.00 -0.01 0.02 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.01 0.01 -0.05 -0.03 -0.00 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.01 0.00 -0.03 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.09 -0.01 0.05 -0.01 -0.05 -0.03 -0.01 0.03 0.05 -0.03 -0.03 -0.05 -0.00 0.02 0.04 -0.05 0.06 -0.36 0.22 0.48 0.25 0.01 0.43 -0.13 0.38 -0.37 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 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 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.05 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.03 -0.03 -0.02 -0.03 -0.00 -0.00 0.02 -0.02 0.03 -0.01 -0.39 -0.13 0.09 0.44 0.35 0.70 0.08 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.03 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.02 -0.02 0.00 0.02 -0.01 0.00 0.01 0.00 -0.00 -0.04 -0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.02 0.02 0.01 -0.03 -0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.05 0.01 -0.03 0.01 0.03 0.00 -0.00 -0.02 0.05 -0.03 -0.03 0.04 -0.01 0.05 -0.02 0.03 -0.01 0.00 -0.00 0.02 -0.02 -0.00 -0.04 -0.01 -0.05 0.00 0.14 -0.00 0.01 0.04 0.01 -0.00 -0.02 -0.29 -0.02 0.07 -0.08 -0.31 -0.11 0.15 0.01 -0.12 0.53 0.08 0.16 0.13 0.53 -0.20 -0.24 -0.08 0.01 -0.01 -0.01 -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 -0.02 -0.00 -0.00 0.01 -0.01 0.00 -0.03 0.07 -0.01 0.00 0.01 -0.00 -0.02 0.00 -0.00 0.00 0.01 0.00 -0.02 -0.03 0.00 0.08 -0.02 0.01 0.03 -0.02 0.01 0.00 0.01 -0.00 -0.05 -0.01 -0.00 -0.04 0.04 -0.01 -0.01 -0.04 0.01 0.04 0.02 0.01 -0.00 0.03 0.00 -0.02 -0.04 0.04 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.03 -0.09 0.02 -0.05 0.01 0.06 0.01 -0.01 -0.05 0.12 -0.05 -0.08 0.11 -0.03 0.11 -0.03 0.05 -0.02 0.01 0.00 0.05 -0.03 -0.01 -0.05 -0.03 -0.08 0.00 0.17 -0.03 0.01 0.04 -0.02 0.00 -0.04 -0.20 -0.03 0.11 -0.01 -0.09 -0.06 -0.05 0.09 -0.23 -0.05 0.15 0.34 -0.05 -0.44 -0.12 0.52 -0.33 -0.01 -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 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.01 -0.00 0.00 0.01 0.01 0.04 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.24 0.42 -0.05 0.03 -0.08 -0.32 -0.12 0.20 0.28 0.07 0.04 -0.02 -0.06 -0.05 -0.00 0.01 -0.02 -0.13 0.08 -0.10 0.34 0.00 -0.02 -0.32 -0.25 -0.42 0.06 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 -0.01 0.00 0.00 0.03 -0.02 0.00 -0.03 0.00 0.01 0.02 -0.00 -0.02 0.02 -0.01 0.01 -0.01 0.02 -0.00 -0.04 -0.01 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.02 -0.02 0.00 0.01 0.03 0.00 -0.01 -0.01 0.00 -0.00 0.01 0.01 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.07 0.23 -0.14 0.42 0.03 -0.17 0.13 -0.30 0.10 -0.30 -0.08 0.12 0.03 0.15 -0.10 0.03 -0.03 0.32 -0.10 0.21 -0.08 -0.25 -0.05 -0.07 0.10 -0.08 -0.05 0.03 0.02 -0.01 0.01 0.02 -0.01 -0.07 -0.25 -0.04 0.13 -0.07 -0.21 -0.13 0.09 0.06 -0.02 -0.09 0.01 0.01 -0.02 -0.12 0.00 0.07 -0.03 0.01 -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 0.01 -0.01 0.00 -0.06 0.04 -0.01 -0.02 0.01 0.01 -0.01 -0.00 -0.02 0.02 0.00 0.01 0.01 -0.03 0.01 0.08 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.02 0.00 -0.00 -0.00 0.00 -0.04 0.03 -0.01 -0.03 -0.04 -0.00 0.03 0.02 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.08 0.06 -0.08 0.24 0.03 -0.06 0.10 -0.20 0.01 -0.01 -0.13 -0.04 0.21 0.08 0.10 -0.04 0.08 0.21 -0.09 0.21 -0.00 -0.26 -0.06 -0.13 0.05 -0.17 -0.04 -0.01 -0.04 -0.00 -0.01 -0.06 0.00 0.11 0.42 0.07 -0.22 0.11 0.35 0.22 -0.14 -0.10 -0.01 0.18 -0.00 0.04 0.04 0.19 -0.04 -0.09 0.01 -0.01 0.01 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 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.02 0.00 -0.03 0.05 -0.01 -0.02 -0.01 0.01 0.03 0.01 0.01 -0.03 -0.01 -0.02 -0.01 -0.02 0.00 0.05 0.01 0.00 0.03 -0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.02 0.00 -0.02 0.01 -0.00 -0.02 -0.01 -0.00 0.03 -0.01 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 0.02 0.20 -0.09 0.21 -0.00 -0.16 0.04 -0.10 0.12 -0.29 0.12 0.18 -0.34 0.00 -0.25 0.13 -0.24 -0.02 0.11 -0.27 -0.05 0.35 0.08 0.24 -0.04 0.30 0.05 0.12 -0.03 0.01 -0.02 -0.08 0.02 0.02 0.09 0.01 -0.05 0.03 0.08 0.05 -0.04 -0.01 -0.06 0.11 0.04 0.11 0.02 0.04 -0.06 0.03 -0.07 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.04 0.01 -0.01 -0.00 -0.00 0.01 -0.03 -0.00 -0.00 0.02 -0.00 0.01 -0.03 0.02 0.00 -0.00 0.00 0.01 0.00 0.00 0.02 0.02 -0.00 -0.04 0.01 -0.00 0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.29 0.24 0.07 -0.26 -0.10 -0.21 -0.19 0.38 0.21 -0.00 -0.03 -0.01 -0.00 -0.02 0.02 0.02 -0.02 0.01 -0.16 0.29 -0.33 -0.27 -0.03 0.19 0.30 0.22 -0.10 -0.01 -0.01 0.00 -0.02 -0.03 0.01 0.01 -0.00 0.00 -0.02 -0.01 -0.03 -0.00 0.03 -0.01 -0.04 0.04 0.02 0.07 0.01 -0.00 -0.04 0.03 -0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 0.00 0.04 0.02 -0.00 0.01 0.00 -0.00 -0.03 -0.02 0.00 0.01 -0.01 0.00 -0.02 -0.00 -0.00 -0.02 -0.00 0.01 0.01 0.01 0.00 0.03 -0.04 0.04 -0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.03 0.00 -0.02 0.07 0.01 -0.00 0.03 -0.06 -0.01 0.08 0.02 -0.03 -0.00 -0.04 0.03 -0.01 0.01 -0.08 0.01 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.02 0.00 -0.03 -0.05 0.01 0.20 0.02 0.13 -0.45 -0.09 -0.45 0.04 0.56 -0.36 0.04 -0.14 -0.02 -0.05 -0.03 -0.11 0.05 0.03 0.04 0.01 0.02 -0.00 -0.01 -0.01 -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 0.01 -0.00 -0.03 -0.01 0.00 0.00 0.02 -0.01 -0.00 0.00 -0.01 -0.04 -0.02 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.10 -0.04 0.09 -0.26 -0.04 0.02 -0.11 0.23 -0.01 -0.34 -0.26 0.09 0.29 0.29 -0.00 -0.02 0.07 0.58 0.09 -0.20 0.10 0.22 0.04 -0.01 -0.12 0.00 0.05 0.00 -0.01 -0.01 0.00 -0.00 0.01 0.03 0.01 0.02 -0.06 -0.01 -0.05 0.01 0.06 -0.05 0.01 -0.02 -0.01 -0.01 -0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 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 -0.00 0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.03 -0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.01 -0.00 -0.02 0.00 -0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.24 -0.11 0.24 -0.01 -0.19 0.05 -0.12 0.16 0.33 -0.17 -0.21 0.36 -0.04 0.30 -0.14 0.29 0.00 0.09 -0.21 -0.10 0.26 0.07 0.22 -0.02 0.28 0.04 -0.07 0.01 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 -0.02 0.05 -0.00 0.01 -0.02 -0.03 0.03 -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 0.00 -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 0.01 -0.06 0.01 -0.03 -0.04 0.01 0.07 0.12 -0.02 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.07 -0.01 -0.00 0.00 -0.05 0.01 -0.03 -0.15 0.02 0.22 -0.01 0.01 -0.16 0.12 -0.03 0.00 0.07 -0.01 0.00 -0.11 0.02 -0.13 0.12 -0.02 -0.01 0.00 0.00 0.02 0.01 -0.00 -0.00 -0.02 0.00 0.00 0.01 -0.00 0.10 0.16 -0.02 -0.01 -0.03 -0.15 -0.04 0.06 0.14 0.01 -0.02 -0.01 -0.01 -0.02 0.02 -0.00 0.01 -0.01 -0.03 0.04 -0.16 -0.06 0.01 0.14 0.11 0.15 -0.03 0.36 -0.01 0.02 0.33 0.39 -0.05 0.08 0.07 0.05 -0.14 0.02 -0.01 0.09 0.03 -0.09 0.17 -0.13 -0.09 -0.27 -0.06 -0.02 0.16 -0.07 0.15 -0.01 -0.01 0.00 0.01 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.02 0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.12 0.10 -0.02 0.01 -0.02 0.00 -0.11 0.20 -0.04 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.16 -0.12 0.03 -0.08 0.29 -0.05 -0.14 -0.25 0.03 0.10 -0.28 0.05 0.06 0.21 -0.03 -0.01 -0.13 0.02 0.06 0.16 -0.02 0.12 -0.18 0.03 -0.01 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.04 -0.01 -0.00 -0.01 0.00 0.02 0.02 -0.00 -0.02 -0.01 -0.04 -0.00 0.02 0.03 0.03 0.01 -0.02 0.03 0.01 0.02 -0.01 0.00 0.00 -0.00 0.02 -0.04 -0.04 0.00 0.03 0.02 0.02 -0.00 -0.42 -0.14 0.00 0.22 0.33 -0.04 -0.08 -0.03 -0.04 0.14 -0.03 -0.01 -0.10 0.03 0.05 -0.11 0.02 0.06 0.15 0.05 0.01 -0.11 -0.02 -0.08 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.00 0.00 -0.01 -0.24 0.04 -0.02 -0.03 0.01 -0.00 0.17 -0.06 0.02 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.16 0.05 -0.02 -0.10 -0.00 -0.00 -0.13 -0.06 0.00 0.06 0.08 -0.01 0.14 0.04 0.00 0.41 0.13 0.00 -0.40 -0.13 0.00 0.30 -0.10 0.03 0.06 -0.00 0.01 -0.03 0.00 -0.00 -0.00 -0.02 0.01 0.00 0.01 -0.00 0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.03 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.21 0.06 -0.00 0.04 0.22 -0.03 0.19 0.06 0.09 -0.26 0.03 -0.02 0.21 0.01 -0.13 -0.11 0.05 0.05 0.20 0.05 0.00 -0.11 0.02 -0.08 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.07 0.00 0.00 -0.03 0.00 -0.00 0.23 -0.02 0.02 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.33 0.02 -0.02 0.27 0.03 0.01 -0.26 -0.17 0.01 -0.23 -0.01 -0.01 0.35 0.10 0.00 -0.18 -0.02 -0.00 0.11 0.05 -0.00 -0.03 0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.00 -0.01 0.02 -0.01 0.00 0.01 -0.01 -0.00 -0.01 -0.01 0.03 -0.01 -0.00 -0.01 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.00 0.51 0.03 0.01 0.06 0.37 -0.06 -0.05 -0.02 -0.03 0.06 -0.01 0.01 -0.06 0.00 0.04 0.02 -0.00 -0.01 -0.02 -0.01 0.00 0.02 0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.05 -0.02 0.04 0.16 -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 -0.01 0.00 0.01 0.02 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.02 -0.05 0.03 0.02 0.03 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.06 -0.35 0.69 0.01 0.08 -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 0.02 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.02 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 0.10 0.08 -0.14 -0.06 0.07 -0.15 -0.02 -0.19 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 0.01 0.00 0.02 -0.00 0.01 -0.00 -0.02 0.01 0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.19 -0.14 -0.25 -0.04 0.28 -0.05 -0.33 -0.17 0.01 0.05 -0.02 0.09 0.05 -0.04 -0.07 -0.09 -0.04 0.00 0.45 0.23 -0.01 0.05 -0.38 0.06 -0.22 0.07 -0.42 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -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 -0.03 -0.00 0.04 -0.01 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.20 0.14 0.27 0.04 -0.30 0.05 0.34 0.17 -0.01 0.19 -0.08 0.39 0.23 -0.19 -0.32 -0.37 -0.15 0.00 0.16 0.08 -0.00 0.02 -0.14 0.02 -0.08 0.02 -0.15 0.00 0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.00 -0.02 0.00 0.03 0.01 -0.00 -0.02 0.01 -0.03 -0.02 0.02 0.03 0.03 0.01 -0.00 0.02 0.01 -0.00 0.00 -0.02 0.00 -0.01 0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.03 0.00 0.01 -0.00 -0.02 -0.02 -0.02 0.34 -0.03 0.60 -0.09 0.36 -0.08 0.36 -0.22 -0.44 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.02 -0.01 0.03 -0.01 0.02 -0.01 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.17 -0.12 -0.23 -0.03 0.26 -0.04 -0.30 -0.15 0.01 0.17 -0.07 0.35 0.21 -0.17 -0.29 -0.32 -0.13 0.00 -0.30 -0.15 0.00 -0.03 0.25 -0.04 0.15 -0.04 0.28 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.03 -0.00 0.05 -0.01 0.03 -0.01 0.03 -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 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 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 -0.01 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 -0.38 -0.03 0.65 0.05 0.34 -0.09 -0.29 -0.25 -0.39 -0.02 0.00 -0.03 0.00 -0.02 0.00 -0.02 0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.47 0.10 -0.40 0.56 0.09 -0.31 -0.03 0.26 0.33 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -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 -0.09 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.00 0.00 0.00 0.01 0.01 0.02 0.34 -0.04 0.57 0.01 -0.06 -0.01 -0.45 0.27 0.51 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.01 -0.02 0.02 0.00 0.02 -0.06 -0.03 -0.04 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.13 0.10 0.18 0.02 -0.11 0.02 -0.29 -0.14 0.00 -0.09 0.04 -0.18 0.04 -0.02 -0.04 -0.16 -0.07 0.01 0.57 0.29 -0.02 -0.04 0.16 -0.03 0.24 -0.08 0.49 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 -0.02 0.03 0.05 0.00 -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 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.27 -0.21 -0.38 -0.04 0.15 -0.02 0.53 0.27 -0.00 -0.06 0.03 -0.14 -0.12 0.11 0.17 -0.40 -0.17 0.00 0.18 0.09 -0.01 -0.01 0.02 -0.01 0.09 -0.03 0.18 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.09 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.32 -0.03 0.52 -0.01 -0.11 0.01 0.44 0.36 0.54 -0.01 0.00 -0.02 -0.00 0.01 -0.00 0.02 -0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 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 -0.09 -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 -0.00 -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 0.02 -0.13 0.02 -0.07 -0.03 0.00 0.31 -0.14 0.62 -0.34 0.29 0.45 0.09 0.03 -0.02 0.15 0.07 -0.00 -0.02 0.13 -0.02 0.03 -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 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.01 0.02 -0.08 -0.00 0.01 -0.03 -0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.13 -0.10 -0.19 -0.02 0.07 -0.01 0.27 0.14 0.00 0.08 -0.04 0.20 0.20 -0.18 -0.29 0.64 0.28 -0.01 0.22 0.11 -0.01 -0.00 -0.03 0.00 0.12 -0.04 0.24 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 0.02 -0.06 -0.02 0.00 -0.00 -0.02 -0.01 0.05 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.22 0.15 0.30 -0.08 0.59 -0.11 0.09 0.03 -0.00 0.05 -0.02 0.10 -0.08 0.06 0.10 -0.02 -0.01 -0.00 -0.10 -0.04 -0.00 0.07 -0.53 0.08 0.15 -0.03 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 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.06 -0.01 -0.00 0.00 0.00 0.01 -0.06 0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.16 0.10 0.22 -0.08 0.55 -0.11 0.16 0.07 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.02 0.04 0.02 -0.00 0.18 0.07 0.00 -0.09 0.63 -0.09 -0.15 0.03 -0.28 -0.00 -0.00 0.00 0.04 -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 -0.09 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 0.52 -0.12 0.47 0.60 0.11 -0.35 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 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 0.04 -0.08 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.02 0.01 0.09 -0.02 0.01 0.01 0.02 -0.11 -0.00 -0.21 -0.20 0.88 -0.18 -0.17 0.09 0.21 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 -0.08 0.02 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.10 -0.01 -0.18 0.11 0.89 -0.23 0.16 0.12 0.21 0.01 0.00 0.02 0.02 -0.09 0.02 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 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.04 -0.08 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.23 -0.05 0.18 -0.25 -0.05 0.12 -0.06 0.57 0.70 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.07 0.05 -0.01 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 -0.03 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 -0.04 0.01 0.00 -0.00 0.01 -0.00 -0.01 0.00 0.83 -0.53 0.13 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.08 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.01 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 0.98 -0.16 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 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 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 41 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.99840 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 289.14781 0.99941 0.0342 0.00158 -0.0342 0.99941 -0.0034 -0.00169 0.00335 0.99999 asymmetric 1 0.01911 0.01184 0.00788 0.39824 0.24675 0.16423 879524.8 52.99 58.10 70.07 92.98 114.67 141.28 146.46 176.32 193.72 208.06 264.74 291.11 336.96 342.09 347.13 366.56 408.53 426.37 454.27 475.77 483.26 501.60 503.45 529.44 560.25 564.85 629.14 652.47 712.85 742.62 770.43 786.55 820.74 837.92 870.19 885.79 953.09 971.11 993.39 1052.16 1072.23 1151.30 1185.05 1257.92 1272.32 1295.64 1318.44 1347.09 1352.53 1365.89 1401.59 1401.84 1466.10 1477.94 1491.59 1504.74 1515.29 1530.52 1535.89 1550.15 1605.14 1626.93 1719.19 1747.22 1755.91 1765.70 1811.19 1824.48 1868.43 1918.34 1973.90 2008.80 2015.21 2017.68 2024.80 2028.38 2038.47 2055.90 2079.82 2089.65 2091.75 2095.96 2110.30 2117.37 2126.16 2131.57 2131.97 2137.27 2152.35 2156.63 2158.87 2173.41 2190.36 2290.20 2370.77 2402.73 2541.18 4341.83 4342.18 4351.98 4352.97 4363.29 4387.26 4423.45 4433.46 4434.80 4435.88 4441.85 4444.07 4448.48 4451.42 4477.76 4500.91 4505.47 4546.71 4602.32 4641.45 0.334993 0.356037 0.356981 0.285462 -964.921964 -964.900921 -964.899976 -964.971495 223.416 80.272 150.523 0.000 0.000 0.000 0.889 2.981 42.883 0.889 2.981 34.254 221.639 74.311 73.387 1 0.594 1.982 5.423 2 0.594 1.981 5.240 3 0.595 1.978 4.870 4 0.597 1.971 4.311 5 0.600 1.963 3.898 6 0.604 1.950 3.490 7 0.604 1.948 3.420 8 0.610 1.930 3.060 9 0.613 1.919 2.879 10 0.616 1.908 2.742 11 0.631 1.862 2.287 12 0.639 1.837 2.112 13 0.654 1.789 1.847 14 0.656 1.783 1.820 15 0.658 1.777 1.794 16 0.665 1.755 1.697 17 0.682 1.703 1.510 18 0.690 1.681 1.437 19 0.703 1.644 1.332 20 0.713 1.614 1.257 21 0.717 1.604 1.232 22 0.726 1.578 1.172 23 0.727 1.575 1.167 24 0.741 1.538 1.088 25 0.757 1.493 1.002 26 0.760 1.486 0.990 27 0.798 1.389 0.835 28 0.812 1.353 0.785 29 0.851 1.260 0.670 30 0.871 1.214 0.619 31 0.890 1.172 0.575 32 0.902 1.147 0.551 33 0.927 1.095 0.503 34 0.939 1.069 0.481 35 0.963 1.022 0.441 36 0.975 0.999 0.424 0.606137e+23 22.782571 52.458808 0.459092e+08 7.661900 17.642176 0.100000e+01 0.000000 0.000000 0.193256e+09 8.286134 19.079528 0.683184e+07 6.834538 15.737104 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3300 5.8266 -2.9939 6.5591 -98.5416 -127.1872 -133.4926 -1.1015 5.5875 -4.3808 21.1989 -7.4467 -13.7521 -1.1015 5.5875 -4.3808 -49.2876 122.4743 -5.6813 -18.2151 -9.7944 -9.9552 1.1292 -13.2943 -17.0302 7.3667 -5122.3705 -2928.0342 -496.5892 5.8380 36.2727 -148.7566 -12.7148 17.2945 -26.8833 -1345.1168 -1034.4556 -608.6477 -24.4100 28.2269 12.5712 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -965.2569574 2.166E-9 3.59E-6 0.3349933 0.3560368 -964.9009206 -964.8999764 -964.9714949 15.4267749,-5.3764803,-10.0502945,1.9638174,-5.0541739,2.6422683 C01 [X(C17H20F1N1O2)] 0.4002846 -2.2602352 -1.179141 -0.3614226 0.2054083 0.0412419 0.2722314 -1.7304488 -0.2348579 0.0559346 -0.2476206 -0.2063247 -0.500594 0.293346 -0.1133641 0.4321519 -2.3127723 0.5064381 -0.1729916 0.5310286 -0.9875219 -0.4654214 0.0871894 -0.0717201 0.0393711 -0.873862 -0.3271941 -0.1928789 0.2372727 -1.5315272 -0.780515 -0.0990582 0.0146536 0.078536 -0.7080866 -0.0326523 0.0451228 -0.0414764 -0.3633204 0.1687078 0.0099112 0.0099109 0.1699261 0.2770888 -0.003982 0.0349704 0.0077813 0.2148886 0.3970437 0.2003936 -0.0281388 0.2501807 0.2013663 0.0301664 -0.0233382 0.0336933 -0.157838 -0.0183268 -0.0216338 0.0411093 -0.1134769 0.0382434 -0.01788 -0.0774611 -0.0508175 0.0198688 0.0024671 -0.0028108 0.0042174 0.0182972 -0.0282386 -0.0155197 0.0109065 -0.0136234 0.0751198 -0.012704 -0.000477 -0.041655 -0.1262887 0.0179983 0.0352186 0.0502257 0.0492306 0.0455777 -0.3469981 -0.1005726 -0.0003852 0.0017964 -0.0619672 0.0082426 0.0199693 0.0233957 -0.1683652 -0.0460112 0.1303537 0.0380587 0.3627535 -0.2177938 -0.004447 0.0641499 -0.0440064 0.0529114 -0.3343109 -0.2877093 -0.0322572 -0.202993 -0.2620506 0.0061824 -0.0103388 0.0080097 -0.1663193 0.3153973 0.4297633 0.0235491 -0.195453 0.003242 -0.0036317 -0.0519457 -0.0491009 0.1138434 0.5689439 -0.2620525 -0.0723163 -0.2848673 1.8338785 0.2689029 -0.0843905 0.2794194 0.1316642 0.6732659 0.0111855 -0.0276262 -0.300367 1.6242871 -0.0306819 -0.0896937 0.2080505 0.0541038 0.1993994 -0.2935708 -0.0633164 -0.6120432 -0.6272459 0.040334 -0.0592515 -0.0596951 -0.0193341 0.6472711 0.1371894 -0.0100146 0.6793984 0.8701762 0.0356898 0.0425904 0.1136259 0.0681415 -0.1585636 0.0287784 0.0269546 -0.0501419 0.0658234 0.0005995 -0.0577483 -0.001582 0.1034612 -0.2851554 -0.198753 -0.0028442 -0.0947382 0.0032828 0.0063623 0.0351628 0.0193411 0.0661535 0.4409543 -0.3083444 0.1934623 -0.3196415 2.2338965 -0.0980854 0.4131583 -0.877601 2.2935805 0.0023722 0.0104964 -0.0004893 0.0369735 -0.3814092 -0.1615428 0.0075711 -0.1969022 -0.1029988 -0.0141869 0.066706 -0.1344031 0.0537403 0.0623402 0.0724734 -0.0798947 0.0527019 -0.1070516 0.0883319 0.0670713 0.0339797 0.0834385 -0.1711656 -0.073139 0.015538 -0.0306311 0.037583 -0.1841242 -0.1523089 0.0456185 -0.1667693 -0.0027983 0.0122239 0.0640429 0.0031082 0.0565836 0.0375144 0.0479106 0.1139757 0.023498 0.0346739 -0.019228 0.1235552 -0.051612 -0.1374953 -0.0100103 0.0980155 -0.1142005 0.0686938 0.0056269 0.0451162 -0.1334626 0.0733444 -0.0631819 -0.1523804 -0.1656075 -0.0011642 -0.134492 -0.0201178 -0.0057854 0.0039192 -0.0022089 0.1004257 -0.2029477 -0.1385462 -0.0410718 -0.1514935 -0.0026879 -0.0015815 -0.0594735 0.0062202 0.0724367 0.0826239 0.0726963 -0.0201974 0.0980111 -0.1821771 -0.0086781 0.001739 -0.0476267 0.0500276 0.0241838 0.0235902 0.1210118 0.024063 0.0834474 -0.0174634 0.0618275 0.0022022 -0.1716443 0.1386518 0.0329441 0.0187169 -0.0051909 -0.0254185 -0.0235756 0.0050907 -0.0202382 0.1712705 0.0168903 0.0740237 0.0245105 0.0648887 0.1073501 -0.0189988 0.0241908 -0.0170978 0.1921709 -0.0787903 0.0109444 -0.0448779 0.0700255 0.1142255 -0.0436027 -0.0870978 -0.0280331 -0.0504441 0.0478799 -0.021678 -0.0132191 0.0857726 -0.1132527 -0.0570127 0.0237415 -0.0487316 0.0998427 -0.0506868 -0.0186658 0.0666736 0.0046628 0.0430109 0.0978257 0.1269804 0.0851141 -0.0013987 -0.0040476 -0.0569057 0.0722456 -0.1065564 0.0546866 -0.028408 0.1053656 -0.0025546 -0.0637497 0.0404058 0.086038 0.0251825 -0.0169939 -0.1092618 -0.0345743 0.0006476 -0.0528957 0.1016885 -0.0430243 -0.0201391 -0.0846494 -0.0521219 0.0270938 0.0703804 -0.1412474 0.0329711 0.0070947 0.0389898 0.0198258 0.0948178 -0.0204047 0.0658877 0.0046472 0.0801558 0.0251166 0.0709059 0.0021663 -0.0209288 -0.0734627 0.0095483 0.0689539 -0.0184485 -0.0705234 0.0148584 0.1088209 0.1167608 0.0259812 -0.0185169 0.0260746 -0.0058254 0.0401673 -0.0248183 0.0775695 -0.0096501 400.8670238|22.252682|312.7333217|-11.5593158|9.1355321|205.8897248 -0.000000469 0.000005059 0.000001465 0.000003726 -0.000002309 -0.000000006 -0.000001439 -0.000003644 -0.000001937 -0.000007656 -0.000014392 0.000000418 -0.000001207 -0.000000241 -0.000003444 -0.000000212 -0.000004852 0.000000539 0.000000445 -0.000000442 -0.000005554 -0.000000357 0.000006243 -0.000001341 0.000003264 -0.000000821 0.000000362 0.000000257 0.000001694 -0.000001437 -0.000000451 -0.000005819 0.000000337 0.000001956 0.000006183 -0.000001744 0.000010870 0.000017531 0.000002596 -0.000004210 -0.000008824 -0.000001145 -0.000003019 0.000003321 0.000002620 0.000004182 -0.000003363 -0.000000893 0.000002596 0.000007718 0.000005587 -0.000005897 0.000003947 0.000004541 -0.000003362 -0.000005417 0.000000222 0.000000708 0.000001920 0.000004130 -0.000001077 0.000003130 -0.000001094 -0.000001988 -0.000000174 -0.000001545 -0.000002006 -0.000000756 -0.000001380 -0.000001745 0.000000222 -0.000002521 0.000001213 -0.000000318 -0.000002658 -0.000000096 -0.000000786 -0.000002426 -0.000000120 -0.000000416 -0.000003625 -0.000000048 0.000001161 -0.000004301 0.000000102 0.000001234 -0.000003703 0.000000865 0.000001345 -0.000003424 -0.000001694 -0.000000211 -0.000001281 0.000000428 -0.000000301 -0.000001882 0.000000175 -0.000001401 0.000003817 0.000001025 -0.000001157 0.000001284 0.000002251 -0.000000470 0.000003534 0.000002442 -0.000000232 0.000004129 0.000000816 0.000000104 0.000003348 0.000000278 0.000000003 0.000004633 0.000000059 -0.000002756 0.000002227 -0.000000038 -0.000001092 0.000000298 -0.000000565 -0.000000622 0.000001254 269.18580319999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3637,3.4192,.4032;1.6763,-1.6618,-.6603;1.937,-2.1343,1.5337;1.1664,2.4247,.0364;-3.4819,-.9673,-.0365;-2.2077,-.1122,-.0352;-4.1853,-.8315,1.3326;-3.1825,-2.4555,-.2815;-4.4292,-.4709,-1.1516;-.9466,-.638,-.2294;.205,.187,-.2107;-2.3225,1.2903,.1799;.0982,1.5871,.0035;-1.2132,2.0847,.1938;1.5239,-.299,-.3888;2.6206,.5254,-.3597;2.3745,1.9224,-.1365;4.0217,.0107,-.5311;3.5326,2.8789,-.0906;1.8704,-2.5171,.3912;1.9801,-3.9273,-.091;-3.5321,-1.1716,2.1419;-4.475,.2012,1.5425;-5.0937,-1.4417,1.3484;-2.7051,-2.6203,-1.2519;-2.5373,-2.8739,.4964;-4.1188,-3.0202,-.2735;-5.34,-1.0776,-1.1659;-4.7263,.5702,-1.0023;-3.952,-.5501,-2.1332;-.8072,-1.6954,-.3996;-3.2868,1.7563,.3388;4.5912,.1313,.396;4.0349,-1.0445,-.8016;4.5501,.5673,-1.3099;4.0654,2.8956,-1.0474;3.1774,3.8851,.1308;4.2585,2.5817,.6731;2.7963,-4.0047,-.8137;1.056,-4.2089,-.6027;2.1585,-4.5923,.7515; Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H20FNO2)] 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 0 269.18580319999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3637,3.4192,.4032;1.6763,-1.6618,-.6603;1.937,-2.1343,1.5337;1.1664,2.4247,.0364;-3.4819,-.9673,-.0365;-2.2077,-.1122,-.0352;-4.1853,-.8315,1.3326;-3.1825,-2.4555,-.2815;-4.4292,-.4709,-1.1516;-.9466,-.638,-.2294;.205,.187,-.2107;-2.3225,1.2903,.1799;.0982,1.5871,.0035;-1.2132,2.0847,.1938;1.5239,-.299,-.3888;2.6206,.5254,-.3597;2.3745,1.9224,-.1365;4.0217,.0107,-.5311;3.5326,2.8789,-.0906;1.8704,-2.5171,.3912;1.9801,-3.9273,-.091;-3.5321,-1.1716,2.1419;-4.475,.2012,1.5425;-5.0937,-1.4417,1.3484;-2.7051,-2.6203,-1.2519;-2.5373,-2.8739,.4964;-4.1188,-3.0202,-.2735;-5.34,-1.0776,-1.1659;-4.7263,.5702,-1.0023;-3.952,-.5501,-2.1332;-.8072,-1.6954,-.3996;-3.2868,1.7563,.3388;4.5912,.1313,.396;4.0349,-1.0445,-.8016;4.55,.5673,-1.3099;4.0654,2.8956,-1.0474;3.1774,3.8851,.1308;4.2585,2.5817,.6731;2.7963,-4.0047,-.8137;1.056,-4.2089,-.6027;2.1585,-4.5923,.7515; 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 tebufloquin CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 603 A 582 A 582 916 603 77 77 1711.4048257242 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0430451417 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.015743 0.000000 6.558484 2.259427 0.000000 2.743149 4.176734 4.860068 0.000000 4.890943 5.241935 5.761170 5.754765 0.000000 3.657241 4.228139 4.871160 4.222030 1.534501 0.000000 5.185908 6.246508 6.262515 6.397135 1.545253 2.509803 0.000000 6.187802 4.937700 5.441215 6.544479 1.537665 2.549875 2.499694 0.000000 5.191087 6.239895 7.106735 6.411422 1.545093 2.512003 2.522139 2.500012 0.000000 4.127319 2.848409 3.696276 3.730338 2.563828 1.380021 3.600878 2.881885 3.606491 0.000000 3.644867 2.405152 3.380968 2.448039 3.867246 2.437487 4.763776 4.296809 4.774272 1.416699 0.000000 2.345496 5.040981 5.630621 3.671512 2.547101 1.423576 3.049702 3.870863 3.051694 2.403955 2.785385 0.000000 2.377666 3.672418 4.423998 1.357856 4.398089 2.864637 5.095496 5.214072 5.105528 2.469165 1.420474 2.445185 0.000000 1.359192 4.807809 5.433129 2.408937 3.809773 2.422352 4.316730 4.971638 4.322436 2.768224 2.403410 1.364465 1.415460 0.000000 4.773942 1.397888 2.689826 2.779826 5.062401 3.752909 5.986737 5.177970 6.004159 2.498688 1.416792 4.200496 2.396688 3.676035 0.000000 4.983023 2.401243 3.335608 2.424657 6.290657 4.880980 7.143147 6.524360 7.163718 3.754354 2.443720 5.030961 2.760754 4.175622 1.372351 0.000000 4.062754 3.688917 4.408808 1.319776 6.531240 5.014596 7.264480 7.075776 7.283412 4.194473 2.779181 4.749915 2.305154 3.606561 2.392035 1.435910 0.000000 6.441555 2.883604 3.634693 3.781867 7.583211 6.250335 8.457995 7.618732 8.487335 5.019579 3.834215 6.510962 4.262083 5.677302 2.521030 1.502509 2.554109 0.000000 4.950724 4.938435 5.506015 2.412754 7.999915 6.473064 8.680894 8.578118 8.702678 5.696545 4.281789 6.072832 3.670547 4.820228 3.771339 2.538294 1.502735 2.942708 0.000000 6.760109 1.369254 1.206776 5.004280 5.588540 4.753535 6.356002 5.097860 6.800903 3.442649 3.232299 5.667604 4.487282 5.542938 2.376618 3.222293 4.499011 3.445067 5.666654 0.000000 8.086759 2.355560 2.419992 6.405148 6.212679 5.665257 7.044294 5.371642 7.358688 4.405014 4.482422 6.768241 5.827437 6.813369 3.668909 4.506498 5.863069 4.457526 6.980929 1.494382 0.000000 5.366610 5.934593 5.586300 6.280293 2.188525 2.759683 1.094154 2.764673 3.484680 3.548568 4.620178 3.372443 5.036060 4.446974 5.720867 6.855121 7.046371 8.099553 8.443932 5.836271 6.554641 0.000000 4.618803 6.794214 6.824037 6.247968 2.201178 2.779934 1.092968 3.472187 2.777128 4.036509 4.997615 2.770523 5.020238 4.000674 6.321897 7.353248 7.259247 8.748160 8.599885 6.998491 7.834599 1.770032 0.000000 6.199592 7.065114 7.067086 7.473907 2.177418 3.465685 1.094463 2.708732 2.763056 4.509308 5.758434 4.063103 6.159384 5.369055 6.936546 8.142299 8.324417 9.419825 9.754547 7.111361 7.634672 1.772319 1.766314 0.000000 6.404197 4.523859 5.435515 6.488459 2.193798 2.831625 3.474234 1.093913 2.757205 2.840315 4.175326 4.181991 5.209258 5.143179 4.900733 6.249347 6.905213 7.258934 8.396316 4.862734 5.000732 3.781548 4.347660 3.722353 0.000000 6.402276 4.534527 4.652138 6.481093 2.193451 2.831626 2.754290 1.093828 3.474128 2.838429 4.170056 4.181738 5.204762 5.141247 4.889484 6.236376 6.894269 7.238679 8.383504 4.423457 4.675694 2.567995 3.782210 3.051517 1.774604 0.000000 7.036645 5.964734 6.381484 7.594507 2.162463 3.487914 2.715591 1.093478 2.714106 3.967358 5.383790 4.691772 6.251956 5.892423 6.265606 7.615655 8.161544 8.690306 9.663158 6.046995 6.168712 3.097663 3.715173 2.464258 1.765156 1.765013 0.000000 6.204324 7.058658 7.833137 7.486270 2.177188 3.467217 2.763413 2.708419 1.094449 4.513527 5.766978 4.064849 6.167753 5.373879 6.951398 8.160259 8.340994 9.446097 9.774058 7.515749 7.928396 3.770736 3.117544 2.552449 3.054449 3.720840 2.461960 0.000000 4.625975 6.789131 7.625285 6.264386 2.201192 2.782915 2.776570 3.472426 1.092898 4.042701 5.009149 2.773900 5.032050 4.008280 6.340093 7.375111 7.280106 8.778604 8.623892 7.415547 8.126116 3.787582 2.583676 3.115856 3.785033 4.347344 3.713610 1.765893 0.000000 5.374685 5.923072 7.115868 6.305090 2.188834 2.763303 3.485021 2.766123 1.094231 3.558713 4.638921 3.375266 5.053360 4.456163 5.752438 6.892069 7.079825 8.152383 8.482262 6.643963 7.125006 4.340333 3.787963 3.770943 2.572356 3.783677 3.096402 1.772115 1.770142 0.000000 5.207001 2.497321 3.385355 4.589120 2.795688 2.144888 3.893374 2.496762 3.896641 1.080033 2.145523 3.397996 3.428810 3.847823 2.717260 4.084459 4.824942 5.123111 6.312887 2.910350 3.584063 3.762770 4.563083 4.636175 2.276863 2.277143 3.569054 4.638436 4.566813 3.769201 0.000000 2.543156 6.108520 6.622117 4.513215 2.756268 2.189934 2.914084 4.258537 2.913210 3.395883 3.867496 1.082696 3.405731 2.104413 5.281700 6.074554 5.683649 7.564300 6.924513 6.697891 7.760678 3.447342 2.297617 3.809434 4.692871 4.693123 4.886944 3.809253 2.297310 3.445614 4.313684 0.000000 6.802304 3.581624 3.670488 4.137450 8.158965 6.816914 8.878673 8.220765 9.171994 5.625870 4.428339 7.013552 4.739317 6.127662 3.195307 2.147048 2.899189 1.094751 2.984364 3.796929 4.850476 8.410317 9.138660 9.857933 7.970162 7.736790 9.286826 10.125684 9.432121 8.935750 5.754334 8.044081 0.000000 7.107862 2.442161 3.323054 4.578927 7.556012 6.358200 8.495389 7.372379 8.490736 5.030732 4.066211 6.843401 4.803331 6.190805 2.651720 2.158798 3.464371 1.089454 4.018822 2.876815 3.610699 8.120307 8.914320 9.386782 6.936414 6.944505 8.406282 9.382024 8.911085 8.112245 4.902140 7.921681 1.768166 0.000000 6.785308 3.694514 4.713082 4.087997 8.275750 6.910395 9.232835 8.365805 9.040426 5.730034 4.498036 7.069271 4.752300 6.146458 3.279742 2.151172 2.818866 1.093346 2.804487 4.425773 5.318960 8.958749 9.472132 10.203158 7.924729 8.083064 9.438936 10.026901 9.281491 8.614578 5.886256 8.096182 1.761251 1.766870 0.000000 5.643868 5.160162 6.040856 3.130574 8.538405 7.030121 9.361018 9.041666 9.137899 6.186669 4.789478 6.699883 4.307576 5.482861 4.135028 2.859737 2.153115 2.931013 1.095263 6.015316 7.198189 9.188833 9.322263 10.413475 8.735311 8.903151 10.127988 10.210794 9.094162 8.793709 6.725909 7.567952 3.162457 3.947900 2.392620 0.000000 4.573053 5.800653 6.303999 2.487130 8.241337 6.708600 8.826086 8.990069 8.858848 6.131507 4.756903 6.081493 3.844308 4.745850 4.528942 3.440683 2.137410 4.020207 1.089845 6.539426 7.906702 8.638989 8.609452 9.913060 8.878944 8.858685 10.053931 9.942586 8.645327 8.696218 6.877479 6.808884 4.019998 5.089827 3.868802 1.776459 0.000000 5.690599 5.143227 5.326393 3.160832 8.544665 7.040573 9.131328 9.036142 9.387370 6.186535 4.790230 6.724595 4.329621 5.515077 4.111479 2.824450 2.153941 2.848868 1.094708 5.637320 6.938369 8.771365 9.093681 10.203252 8.902649 8.716506 10.122045 10.435596 9.358399 9.224656 6.715968 7.597627 2.488331 3.920996 2.841661 1.759529 1.778145 0.000000 8.596538 2.601355 3.122075 6.687055 7.017444 6.387242 7.963504 6.199057 8.050392 5.068063 4.964704 7.431450 6.262277 7.360149 3.941011 4.556197 5.980518 4.207768 6.960502 2.126508 1.092879 7.537202 8.724248 8.572901 5.689798 5.607365 7.005661 8.653907 8.806504 7.695089 4.299909 8.457024 4.668205 3.208894 4.921923 7.019909 7.955300 6.908633 0.000000 8.065624 2.622143 3.105533 6.665225 5.605399 5.268417 6.528615 4.598046 6.660403 4.111096 4.494578 6.501385 5.905804 6.737416 3.943543 4.992032 6.288706 5.158071 7.525411 2.124469 1.093218 6.148810 7.392071 7.020146 4.134150 3.987786 5.319780 7.143564 7.512284 6.388213 3.135349 7.438405 5.686174 4.350462 5.959902 7.728341 8.399473 7.615451 1.764849 0.000000 8.758561 3.288454 2.589006 7.122843 6.751011 6.305102 7.397656 5.844633 8.000407 5.122618 5.252048 7.417036 6.556721 7.500848 4.487300 5.257334 6.578496 5.128823 7.643038 2.125936 1.088148 6.783614 8.222385 7.929523 5.617670 5.006956 6.551925 8.500453 8.782320 7.874026 4.302687 8.374232 5.325153 4.303461 6.049030 7.933537 8.561010 7.475453 1.789409 1.787910 0.000000 C17H20FNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.18580319999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8646,-3.616,.3926;-1.5173,1.8134,-.6259;-1.6709,2.3166,1.5714;-1.5234,-2.3044,.0731;3.5202,.4613,-.1025;2.1469,-.2227,-.0733;4.2276,.2369,1.2528;3.4098,1.9756,-.3461;4.3732,-.1534,-1.2347;.9603,.4608,-.244;-.2873,-.209,-.1999;2.0847,-1.6282,.1438;-.3571,-1.6112,.0164;.8829,-2.2733,.1822;-1.536,.4425,-.3533;-2.7288,-.2339,-.2999;-2.66,-1.6508,-.0773;-4.0553,.4567,-.445;-3.9304,-2.4504,-.0055;-1.5786,2.6871,.4266;-1.5157,4.0994,-.0577;3.64,.6586,2.0738;4.3862,-.8245,1.4601;5.2071,.7251,1.2487;2.9383,2.1999,-1.3073;2.8397,2.4739,.4432;4.411,2.4151,-.3584;5.354,.3311,-1.2689;4.5369,-1.224,-1.0881;3.8905,-.014,-2.2068;.9546,1.5273,-.4147;2.984,-2.2144,.2849;-4.6168,.4108,.4936;-3.9381,1.5047,-.7184;-4.6663,-.0277,-1.2115;-4.48,-2.3989,-.9515;-3.7032,-3.4939,.2119;-4.5965,-2.0619,.7715;-2.3294,4.2809,-.7643;-.5735,4.2596,-.5885;-1.5901,4.7824,.7862; 0.3982414 0.2467466 0.1642341 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= 582 RedAO= T EigKep= 1.20D-06 NBF= 582 NBsUse= 577 1.00D-06 EigRej= 6.43D-07 NBFU= 577 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= 602 602 602 602 602 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -965.256957365307 -965.256957365 1 9.611569858322e+02 -5.674734819244e+03 2.036957945074e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414838772 LenY= 1414474560 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. PT516.600S 2024-09-19T15:20:34.000 -24.69461 -19.18924 -19.13335 -14.31615 -10.32528 -10.26323 -10.25496 -10.22680 -10.22137 -10.19985 -10.19888 -10.19324 -10.19021 -10.18272 -10.17984 -10.17832 -10.16874 -10.16231 -10.15352 -10.15322 -10.15234 -1.23172 -1.13201 -1.04791 -0.95911 -0.87182 -0.83223 -0.82084 -0.78314 -0.76325 -0.75423 -0.71407 -0.70778 -0.68254 -0.68236 -0.65389 -0.63573 -0.62258 -0.58236 -0.56545 -0.54620 -0.52160 -0.51419 -0.50682 -0.49677 -0.49362 -0.47836 -0.47651 -0.46677 -0.44744 -0.43882 -0.43767 -0.42740 -0.42430 -0.41953 -0.40857 -0.40593 -0.40496 -0.39835 -0.39590 -0.39163 -0.38880 -0.38564 -0.38256 -0.37459 -0.37051 -0.36252 -0.34214 -0.33881 -0.32800 -0.32330 -0.32177 -0.30662 -0.29776 -0.27275 -0.25071 -0.23519 -0.06035 -0.03151 -0.01641 -0.00020 0.01193 0.01219 0.01413 0.02691 0.03180 0.03263 0.03717 0.04358 0.04890 0.04992 0.05400 0.05497 0.05924 0.06143 0.06714 0.06837 0.07238 0.07269 0.07919 0.08009 0.08362 0.09047 0.09187 0.09564 0.09783 0.10489 0.10611 0.10786 0.11459 0.11911 0.12368 0.13010 0.13124 0.13286 0.13397 0.13702 0.14141 0.14590 0.15378 0.15482 0.16008 0.16276 0.16366 0.16732 0.17168 0.17367 0.17772 0.17856 0.18142 0.18620 0.19054 0.19560 0.20084 0.20339 0.20421 0.20571 0.21189 0.21426 0.21564 0.21898 0.22173 0.22539 0.22675 0.23028 0.23434 0.23577 0.24036 0.24220 0.24606 0.24696 0.24788 0.25465 0.25598 0.26360 0.26460 0.26634 0.26868 0.27092 0.27579 0.27739 0.28028 0.28155 0.28644 0.28933 0.29157 0.29578 0.30016 0.30279 0.30415 0.30689 0.31262 0.31876 0.32357 0.32913 0.33006 0.33761 0.33894 0.34151 0.34941 0.35349 0.35511 0.36135 0.36715 0.37191 0.37727 0.38175 0.38705 0.39019 0.39600 0.39674 0.41249 0.42298 0.42582 0.42657 0.43137 0.43749 0.44398 0.45247 0.46035 0.46652 0.46751 0.47310 0.48106 0.48820 0.49538 0.50690 0.51686 0.52192 0.53076 0.53446 0.53940 0.54304 0.55608 0.55838 0.55872 0.56342 0.56896 0.58132 0.59524 0.59834 0.60557 0.61010 0.61470 0.61822 0.62107 0.63015 0.63592 0.63742 0.64305 0.64796 0.65433 0.65896 0.66374 0.66907 0.67251 0.67917 0.68141 0.68560 0.68668 0.69127 0.69860 0.70093 0.70935 0.71286 0.72258 0.72489 0.72958 0.73406 0.73896 0.73987 0.74433 0.74573 0.76035 0.76371 0.77261 0.77439 0.77749 0.78591 0.79263 0.80134 0.80583 0.82838 0.83275 0.85417 0.86218 0.87447 0.88578 0.89981 0.90408 0.91623 0.92432 0.93149 0.94043 0.95261 0.95529 0.96197 0.97564 0.98048 0.98750 0.99033 1.00683 1.01058 1.01298 1.01791 1.03276 1.04252 1.05499 1.07339 1.07553 1.08034 1.09715 1.10470 1.10991 1.11913 1.14132 1.14953 1.15744 1.16796 1.17466 1.18599 1.19677 1.20616 1.21166 1.22845 1.24000 1.24745 1.25246 1.25976 1.28984 1.30837 1.32648 1.33448 1.34441 1.36134 1.36811 1.39554 1.41392 1.42874 1.43315 1.44110 1.44387 1.44637 1.45235 1.45926 1.46471 1.46759 1.46929 1.47448 1.48864 1.49347 1.50422 1.50914 1.51130 1.51842 1.52945 1.54287 1.55103 1.55637 1.56147 1.56485 1.57286 1.57393 1.57844 1.57934 1.58349 1.59867 1.60359 1.61420 1.62799 1.63336 1.63756 1.64692 1.65284 1.65690 1.65815 1.66763 1.67356 1.68884 1.69210 1.70015 1.70534 1.70842 1.72573 1.73223 1.74810 1.75236 1.76392 1.77381 1.78300 1.78582 1.79151 1.79817 1.80265 1.82159 1.83481 1.83848 1.84511 1.85334 1.87846 1.88196 1.89819 1.90104 1.90999 1.91819 1.93212 1.95137 1.96146 1.96340 1.98027 1.99295 2.00069 2.00588 2.02741 2.03279 2.04567 2.05135 2.08095 2.08522 2.10143 2.11559 2.12159 2.12784 2.14090 2.14959 2.16237 2.16523 2.17770 2.18611 2.20103 2.22146 2.22880 2.23485 2.25116 2.27225 2.28398 2.29668 2.30588 2.31802 2.32141 2.36039 2.36558 2.39712 2.40880 2.43204 2.44738 2.45131 2.46279 2.47405 2.48868 2.49697 2.50116 2.51439 2.51472 2.52237 2.53005 2.53721 2.54514 2.55013 2.55422 2.55757 2.56027 2.56845 2.57597 2.58615 2.59111 2.59303 2.60281 2.62011 2.62628 2.63130 2.64015 2.66229 2.66917 2.67694 2.68569 2.69601 2.70373 2.71563 2.72293 2.73069 2.75113 2.76021 2.76589 2.77033 2.78868 2.79875 2.82008 2.84503 2.85297 2.86434 2.87512 2.89391 2.90489 2.91400 2.91850 2.93201 2.94572 2.95111 2.97018 2.97544 3.00882 3.02569 3.03371 3.05341 3.07252 3.08130 3.10909 3.11756 3.13387 3.14829 3.16330 3.17867 3.20494 3.20961 3.21627 3.23224 3.25416 3.26972 3.27947 3.29208 3.31782 3.36357 3.39755 3.42445 3.43385 3.49929 3.54987 3.57574 3.63293 3.64146 3.66964 3.69796 3.76434 3.77871 3.78387 3.78514 3.79137 3.80433 3.81331 3.82230 3.83025 3.83292 3.84571 3.84819 3.87091 3.88136 3.89511 3.90458 3.95834 3.98274 4.02854 4.07451 4.08139 4.13043 4.17023 4.19494 4.24820 4.27438 4.28627 4.37488 4.40685 4.48139 4.59224 4.87062 4.89011 5.08021 5.17770 5.20168 5.30159 5.38458 5.68719 5.91104 6.34300 6.48381 6.76257 23.56647 23.77550 23.82410 23.85178 23.88873 23.91341 23.95992 23.96425 23.97698 23.98121 23.98872 24.00777 24.01258 24.02523 24.10819 24.12313 24.17847 35.72789 49.95451 49.98315 66.81338 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 F O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.203140 -0.053282 -0.298693 -0.006739 0.573422 0.115454 -0.640958 -0.587054 -0.615492 -0.233204 0.397880 -0.116362 -0.487598 -0.625964 0.285565 1.022917 -0.658252 -0.163932 -0.672135 0.134473 -0.538745 0.151612 0.155308 0.153525 0.151956 0.152959 0.163736 0.153881 0.154408 0.149350 0.158979 0.168723 0.195787 0.169474 0.174385 0.183211 0.171923 0.177025 0.197799 0.195860 0.191937 -0.00000 -0.3300 5.8266 -2.9939 6.5591 -98.5416 -127.1872 -133.4926 -1.1015 5.5875 -4.3808 21.1989 -7.4467 -13.7521 -1.1015 5.5875 -4.3808 -49.2876 122.4743 -5.6813 -18.2151 -9.7943 -9.9552 1.1292 -13.2943 -17.0302 7.3667 -5122.3705 -2928.0342 -496.5892 5.8380 36.2727 -148.7566 -12.7148 17.2945 -26.8833 -1345.1168 -1034.4555 -608.6476 -24.4100 28.2269 12.5712 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON37 ALCAMI 2024-09-19T00:00:00.000 0 Wavefunction tebufloquin CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.2569574 RMSD=2.985e-09 Dipole=0.4002836,-2.2602355,-1.1791407 Quadrupole=15.4267703,-5.3764805,-10.0502898,1.9638128,-5.0541721,2.6422679 PG=C01 [X(C17H20F1N1O2)] 0 -1.3637046808 3.4191975664 0.4031925384 0 1.6762865208 -1.6618043419 -0.6603071581 0 1.9369515814 -2.1342923365 1.5337341359 0 1.1663871062 2.424718302 0.0364313368 0 -3.4818578428 -0.9673042261 -0.0365295724 0 -2.207678646 -0.1122260477 -0.0351795841 0 -4.1852572491 -0.8315232233 1.3326310844 0 -3.1824635965 -2.4555063442 -0.2815414699 0 -4.4291697219 -0.4708901198 -1.1516463872 0 -0.9465957914 -0.6379702759 -0.2293973684 0 0.2050004772 0.1869614279 -0.2107065216 0 -2.3225284895 1.2903110342 0.1799190343 0 0.0981541576 1.5871226264 0.0034882063 0 -1.2132327736 2.0846885324 0.1937994574 0 1.5238566139 -0.2990264661 -0.3888458185 0 2.6205823757 0.5254052599 -0.3596589009 0 2.3745003831 1.922360763 -0.13650655 0 4.0217378701 0.0107200155 -0.5311101355 0 3.532609518 2.8788578569 -0.0905801401 0 1.8704357669 -2.5170692829 0.3912075941 0 1.9801132738 -3.92725183 -0.0910104256 0 -3.5320719209 -1.1716336244 2.1418573398 0 -4.4749682738 0.2012343536 1.5425311539 0 -5.0936777538 -1.4417465107 1.3484221945 0 -2.7051140451 -2.6202517561 -1.2519243047 0 -2.5373496521 -2.8738945133 0.496428985 0 -4.1188165365 -3.0201951912 -0.2735243809 0 -5.3399615274 -1.0775813533 -1.1658817472 0 -4.7263415034 0.5701700536 -1.0022829073 0 -3.9519888356 -0.5500500513 -2.1331627631 0 -0.807163189 -1.6953539887 -0.3996039766 0 -3.2868072458 1.7563173809 0.3387719882 0 4.5912218031 0.1313201408 0.3960482029 0 4.0349282041 -1.0445468066 -0.8015676876 0 4.5500503606 0.5673112084 -1.3098892854 0 4.0653724116 2.8955745187 -1.0473904356 0 3.1773862318 3.8851288309 0.1307736316 0 4.2584508088 2.5816849831 0.6731142442 0 2.7962552918 -4.0047055003 -0.8137127601 0 1.0560014911 -4.2088741717 -0.602704528 0 2.1585497169 -4.5923423841 0.7515340954 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H20FNO2)] 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 0 269.18580319999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3637,3.4192,.4032;1.6763,-1.6618,-.6603;1.937,-2.1343,1.5337;1.1664,2.4247,.0364;-3.4819,-.9673,-.0365;-2.2077,-.1122,-.0352;-4.1853,-.8315,1.3326;-3.1825,-2.4555,-.2815;-4.4292,-.4709,-1.1516;-.9466,-.638,-.2294;.205,.187,-.2107;-2.3225,1.2903,.1799;.0982,1.5871,.0035;-1.2132,2.0847,.1938;1.5239,-.299,-.3888;2.6206,.5254,-.3597;2.3745,1.9224,-.1365;4.0217,.0107,-.5311;3.5326,2.8789,-.0906;1.8704,-2.5171,.3912;1.9801,-3.9273,-.091;-3.5321,-1.1716,2.1419;-4.475,.2012,1.5425;-5.0937,-1.4417,1.3484;-2.7051,-2.6203,-1.2519;-2.5373,-2.8739,.4964;-4.1188,-3.0202,-.2735;-5.34,-1.0776,-1.1659;-4.7263,.5702,-1.0023;-3.952,-.5501,-2.1332;-.8072,-1.6954,-.3996;-3.2868,1.7563,.3388;4.5912,.1313,.396;4.0349,-1.0445,-.8016;4.55,.5673,-1.3099;4.0654,2.8956,-1.0474;3.1774,3.8851,.1308;4.2585,2.5817,.6731;2.7963,-4.0047,-.8137;1.056,-4.2089,-.6027;2.1585,-4.5923,.7515; 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 tebufloquin CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 603 A 582 A 582 916 603 77 77 1711.4048257242 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0430451417 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.015743 0.000000 6.558484 2.259427 0.000000 2.743149 4.176734 4.860068 0.000000 4.890943 5.241935 5.761170 5.754765 0.000000 3.657241 4.228139 4.871160 4.222030 1.534501 0.000000 5.185908 6.246508 6.262515 6.397135 1.545253 2.509803 0.000000 6.187802 4.937700 5.441215 6.544479 1.537665 2.549875 2.499694 0.000000 5.191087 6.239895 7.106735 6.411422 1.545093 2.512003 2.522139 2.500012 0.000000 4.127319 2.848409 3.696276 3.730338 2.563828 1.380021 3.600878 2.881885 3.606491 0.000000 3.644867 2.405152 3.380968 2.448039 3.867246 2.437487 4.763776 4.296809 4.774272 1.416699 0.000000 2.345496 5.040981 5.630621 3.671512 2.547101 1.423576 3.049702 3.870863 3.051694 2.403955 2.785385 0.000000 2.377666 3.672418 4.423998 1.357856 4.398089 2.864637 5.095496 5.214072 5.105528 2.469165 1.420474 2.445185 0.000000 1.359192 4.807809 5.433129 2.408937 3.809773 2.422352 4.316730 4.971638 4.322436 2.768224 2.403410 1.364465 1.415460 0.000000 4.773942 1.397888 2.689826 2.779826 5.062401 3.752909 5.986737 5.177970 6.004159 2.498688 1.416792 4.200496 2.396688 3.676035 0.000000 4.983023 2.401243 3.335608 2.424657 6.290657 4.880980 7.143147 6.524360 7.163718 3.754354 2.443720 5.030961 2.760754 4.175622 1.372351 0.000000 4.062754 3.688917 4.408808 1.319776 6.531240 5.014596 7.264480 7.075776 7.283412 4.194473 2.779181 4.749915 2.305154 3.606561 2.392035 1.435910 0.000000 6.441555 2.883604 3.634693 3.781867 7.583211 6.250335 8.457995 7.618732 8.487335 5.019579 3.834215 6.510962 4.262083 5.677302 2.521030 1.502509 2.554109 0.000000 4.950724 4.938435 5.506015 2.412754 7.999915 6.473064 8.680894 8.578118 8.702678 5.696545 4.281789 6.072832 3.670547 4.820228 3.771339 2.538294 1.502735 2.942708 0.000000 6.760109 1.369254 1.206776 5.004280 5.588540 4.753535 6.356002 5.097860 6.800903 3.442649 3.232299 5.667604 4.487282 5.542938 2.376618 3.222293 4.499011 3.445067 5.666654 0.000000 8.086759 2.355560 2.419992 6.405148 6.212679 5.665257 7.044294 5.371642 7.358688 4.405014 4.482422 6.768241 5.827437 6.813369 3.668909 4.506498 5.863069 4.457526 6.980929 1.494382 0.000000 5.366610 5.934593 5.586300 6.280293 2.188525 2.759683 1.094154 2.764673 3.484680 3.548568 4.620178 3.372443 5.036060 4.446974 5.720867 6.855121 7.046371 8.099553 8.443932 5.836271 6.554641 0.000000 4.618803 6.794214 6.824037 6.247968 2.201178 2.779934 1.092968 3.472187 2.777128 4.036509 4.997615 2.770523 5.020238 4.000674 6.321897 7.353248 7.259247 8.748160 8.599885 6.998491 7.834599 1.770032 0.000000 6.199592 7.065114 7.067086 7.473907 2.177418 3.465685 1.094463 2.708732 2.763056 4.509308 5.758434 4.063103 6.159384 5.369055 6.936546 8.142299 8.324417 9.419825 9.754547 7.111361 7.634672 1.772319 1.766314 0.000000 6.404197 4.523859 5.435515 6.488459 2.193798 2.831625 3.474234 1.093913 2.757205 2.840315 4.175326 4.181991 5.209258 5.143179 4.900733 6.249347 6.905213 7.258934 8.396316 4.862734 5.000732 3.781548 4.347660 3.722353 0.000000 6.402276 4.534527 4.652138 6.481093 2.193451 2.831626 2.754290 1.093828 3.474128 2.838429 4.170056 4.181738 5.204762 5.141247 4.889484 6.236376 6.894269 7.238679 8.383504 4.423457 4.675694 2.567995 3.782210 3.051517 1.774604 0.000000 7.036645 5.964734 6.381484 7.594507 2.162463 3.487914 2.715591 1.093478 2.714106 3.967358 5.383790 4.691772 6.251956 5.892423 6.265606 7.615655 8.161544 8.690306 9.663158 6.046995 6.168712 3.097663 3.715173 2.464258 1.765156 1.765013 0.000000 6.204324 7.058658 7.833137 7.486270 2.177188 3.467217 2.763413 2.708419 1.094449 4.513527 5.766978 4.064849 6.167753 5.373879 6.951398 8.160259 8.340994 9.446097 9.774058 7.515749 7.928396 3.770736 3.117544 2.552449 3.054449 3.720840 2.461960 0.000000 4.625975 6.789131 7.625285 6.264386 2.201192 2.782915 2.776570 3.472426 1.092898 4.042701 5.009149 2.773900 5.032050 4.008280 6.340093 7.375111 7.280106 8.778604 8.623892 7.415547 8.126116 3.787582 2.583676 3.115856 3.785033 4.347344 3.713610 1.765893 0.000000 5.374685 5.923072 7.115868 6.305090 2.188834 2.763303 3.485021 2.766123 1.094231 3.558713 4.638921 3.375266 5.053360 4.456163 5.752438 6.892069 7.079825 8.152383 8.482262 6.643963 7.125006 4.340333 3.787963 3.770943 2.572356 3.783677 3.096402 1.772115 1.770142 0.000000 5.207001 2.497321 3.385355 4.589120 2.795688 2.144888 3.893374 2.496762 3.896641 1.080033 2.145523 3.397996 3.428810 3.847823 2.717260 4.084459 4.824942 5.123111 6.312887 2.910350 3.584063 3.762770 4.563083 4.636175 2.276863 2.277143 3.569054 4.638436 4.566813 3.769201 0.000000 2.543156 6.108520 6.622117 4.513215 2.756268 2.189934 2.914084 4.258537 2.913210 3.395883 3.867496 1.082696 3.405731 2.104413 5.281700 6.074554 5.683649 7.564300 6.924513 6.697891 7.760678 3.447342 2.297617 3.809434 4.692871 4.693123 4.886944 3.809253 2.297310 3.445614 4.313684 0.000000 6.802304 3.581624 3.670488 4.137450 8.158965 6.816914 8.878673 8.220765 9.171994 5.625870 4.428339 7.013552 4.739317 6.127662 3.195307 2.147048 2.899189 1.094751 2.984364 3.796929 4.850476 8.410317 9.138660 9.857933 7.970162 7.736790 9.286826 10.125684 9.432121 8.935750 5.754334 8.044081 0.000000 7.107862 2.442161 3.323054 4.578927 7.556012 6.358200 8.495389 7.372379 8.490736 5.030732 4.066211 6.843401 4.803331 6.190805 2.651720 2.158798 3.464371 1.089454 4.018822 2.876815 3.610699 8.120307 8.914320 9.386782 6.936414 6.944505 8.406282 9.382024 8.911085 8.112245 4.902140 7.921681 1.768166 0.000000 6.785308 3.694514 4.713082 4.087997 8.275750 6.910395 9.232835 8.365805 9.040426 5.730034 4.498036 7.069271 4.752300 6.146458 3.279742 2.151172 2.818866 1.093346 2.804487 4.425773 5.318960 8.958749 9.472132 10.203158 7.924729 8.083064 9.438936 10.026901 9.281491 8.614578 5.886256 8.096182 1.761251 1.766870 0.000000 5.643868 5.160162 6.040856 3.130574 8.538405 7.030121 9.361018 9.041666 9.137899 6.186669 4.789478 6.699883 4.307576 5.482861 4.135028 2.859737 2.153115 2.931013 1.095263 6.015316 7.198189 9.188833 9.322263 10.413475 8.735311 8.903151 10.127988 10.210794 9.094162 8.793709 6.725909 7.567952 3.162457 3.947900 2.392620 0.000000 4.573053 5.800653 6.303999 2.487130 8.241337 6.708600 8.826086 8.990069 8.858848 6.131507 4.756903 6.081493 3.844308 4.745850 4.528942 3.440683 2.137410 4.020207 1.089845 6.539426 7.906702 8.638989 8.609452 9.913060 8.878944 8.858685 10.053931 9.942586 8.645327 8.696218 6.877479 6.808884 4.019998 5.089827 3.868802 1.776459 0.000000 5.690599 5.143227 5.326393 3.160832 8.544665 7.040573 9.131328 9.036142 9.387370 6.186535 4.790230 6.724595 4.329621 5.515077 4.111479 2.824450 2.153941 2.848868 1.094708 5.637320 6.938369 8.771365 9.093681 10.203252 8.902649 8.716506 10.122045 10.435596 9.358399 9.224656 6.715968 7.597627 2.488331 3.920996 2.841661 1.759529 1.778145 0.000000 8.596538 2.601355 3.122075 6.687055 7.017444 6.387242 7.963504 6.199057 8.050392 5.068063 4.964704 7.431450 6.262277 7.360149 3.941011 4.556197 5.980518 4.207768 6.960502 2.126508 1.092879 7.537202 8.724248 8.572901 5.689798 5.607365 7.005661 8.653907 8.806504 7.695089 4.299909 8.457024 4.668205 3.208894 4.921923 7.019909 7.955300 6.908633 0.000000 8.065624 2.622143 3.105533 6.665225 5.605399 5.268417 6.528615 4.598046 6.660403 4.111096 4.494578 6.501385 5.905804 6.737416 3.943543 4.992032 6.288706 5.158071 7.525411 2.124469 1.093218 6.148810 7.392071 7.020146 4.134150 3.987786 5.319780 7.143564 7.512284 6.388213 3.135349 7.438405 5.686174 4.350462 5.959902 7.728341 8.399473 7.615451 1.764849 0.000000 8.758561 3.288454 2.589006 7.122843 6.751011 6.305102 7.397656 5.844633 8.000407 5.122618 5.252048 7.417036 6.556721 7.500848 4.487300 5.257334 6.578496 5.128823 7.643038 2.125936 1.088148 6.783614 8.222385 7.929523 5.617670 5.006956 6.551925 8.500453 8.782320 7.874026 4.302687 8.374232 5.325153 4.303461 6.049030 7.933537 8.561010 7.475453 1.789409 1.787910 0.000000 C17H20FNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.18580319999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8646,-3.616,.3926;-1.5173,1.8134,-.6259;-1.6709,2.3166,1.5714;-1.5234,-2.3044,.0731;3.5202,.4613,-.1025;2.1469,-.2227,-.0733;4.2276,.2369,1.2528;3.4098,1.9756,-.3461;4.3732,-.1534,-1.2347;.9603,.4608,-.244;-.2873,-.209,-.1999;2.0847,-1.6282,.1438;-.3571,-1.6112,.0164;.8829,-2.2733,.1822;-1.536,.4425,-.3533;-2.7288,-.2339,-.2999;-2.66,-1.6508,-.0773;-4.0553,.4567,-.445;-3.9304,-2.4504,-.0055;-1.5786,2.6871,.4266;-1.5157,4.0994,-.0577;3.64,.6586,2.0738;4.3862,-.8245,1.4601;5.2071,.7251,1.2487;2.9383,2.1999,-1.3073;2.8397,2.4739,.4432;4.411,2.4151,-.3584;5.354,.3311,-1.2689;4.5369,-1.224,-1.0881;3.8905,-.014,-2.2068;.9546,1.5273,-.4147;2.984,-2.2144,.2849;-4.6168,.4108,.4936;-3.9381,1.5047,-.7184;-4.6663,-.0277,-1.2115;-4.48,-2.3989,-.9515;-3.7032,-3.4939,.2119;-4.5965,-2.0619,.7715;-2.3294,4.2809,-.7643;-.5735,4.2596,-.5885;-1.5901,4.7824,.7862; 0.3982414 0.2467466 0.1642341 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= 582 RedAO= T EigKep= 1.20D-06 NBF= 582 NBsUse= 577 1.00D-06 EigRej= 6.43D-07 NBFU= 577 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= 602 602 602 602 602 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -965.256957365308 -965.256957365 1 9.611569858322e+02 -5.674734819244e+03 2.036957945074e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414838772 LenY= 1414474560 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.2269 293.32 0.0667 0.000 76 78 0.11554 76 79 -0.13243 77 78 0.67385 -965.101621035 2 Singlet-A 4.3643 284.09 0.0433 0.000 76 78 0.54639 77 78 -0.14644 77 79 0.41778 3 Singlet-A 4.6160 268.60 0.0018 0.000 75 78 0.70106 4 Singlet-A 5.2256 237.26 0.2052 0.000 76 78 -0.16069 77 79 0.25109 77 80 0.63140 5 Singlet-A 5.3218 232.97 1.4340 0.000 76 78 -0.38915 77 79 0.48684 77 80 -0.29624 6 Singlet-A 5.4063 229.33 0.0048 0.000 75 79 0.69953 7 Singlet-A 5.5747 222.40 0.1306 0.000 74 78 -0.24549 76 79 0.60274 76 80 0.15471 77 82 0.12305 77 83 -0.10855 8 Singlet-A 5.7071 217.25 0.0073 0.000 74 78 0.23333 76 80 0.64236 77 81 -0.10422 9 Singlet-A 5.7269 216.50 0.0018 0.000 76 80 0.10239 77 81 0.66926 77 84 0.14622 10 Singlet-A 5.7867 214.26 0.1236 0.000 73 78 0.28218 74 78 0.53914 76 79 0.25038 76 80 -0.20343 PT25813.400S 2024-09-19T16:14:35.000 -24.69461 -19.18924 -19.13335 -14.31615 -10.32528 -10.26323 -10.25496 -10.22680 -10.22137 -10.19985 -10.19888 -10.19324 -10.19021 -10.18272 -10.17984 -10.17832 -10.16874 -10.16231 -10.15352 -10.15322 -10.15234 -1.23172 -1.13201 -1.04791 -0.95911 -0.87182 -0.83223 -0.82084 -0.78314 -0.76325 -0.75423 -0.71407 -0.70778 -0.68254 -0.68236 -0.65389 -0.63573 -0.62258 -0.58236 -0.56545 -0.54620 -0.52160 -0.51419 -0.50682 -0.49677 -0.49362 -0.47836 -0.47651 -0.46677 -0.44744 -0.43882 -0.43767 -0.42740 -0.42430 -0.41953 -0.40857 -0.40593 -0.40496 -0.39835 -0.39590 -0.39163 -0.38880 -0.38564 -0.38256 -0.37459 -0.37051 -0.36252 -0.34214 -0.33881 -0.32800 -0.32330 -0.32177 -0.30662 -0.29776 -0.27275 -0.25071 -0.23519 -0.06035 -0.03151 -0.01641 -0.00020 0.01193 0.01219 0.01413 0.02691 0.03180 0.03263 0.03717 0.04358 0.04890 0.04992 0.05400 0.05497 0.05924 0.06143 0.06714 0.06837 0.07238 0.07269 0.07919 0.08009 0.08362 0.09047 0.09187 0.09564 0.09783 0.10489 0.10611 0.10786 0.11459 0.11911 0.12368 0.13010 0.13124 0.13286 0.13397 0.13702 0.14141 0.14590 0.15378 0.15482 0.16008 0.16276 0.16366 0.16732 0.17168 0.17367 0.17772 0.17856 0.18142 0.18620 0.19054 0.19560 0.20084 0.20339 0.20421 0.20571 0.21189 0.21426 0.21564 0.21898 0.22173 0.22539 0.22675 0.23028 0.23434 0.23577 0.24036 0.24220 0.24606 0.24696 0.24788 0.25465 0.25598 0.26360 0.26460 0.26634 0.26868 0.27092 0.27579 0.27739 0.28028 0.28155 0.28644 0.28933 0.29157 0.29578 0.30016 0.30279 0.30415 0.30689 0.31262 0.31876 0.32357 0.32913 0.33006 0.33761 0.33894 0.34151 0.34941 0.35349 0.35511 0.36135 0.36715 0.37191 0.37727 0.38175 0.38705 0.39019 0.39600 0.39674 0.41249 0.42298 0.42582 0.42657 0.43137 0.43749 0.44398 0.45247 0.46035 0.46652 0.46751 0.47310 0.48106 0.48820 0.49538 0.50690 0.51686 0.52192 0.53076 0.53446 0.53940 0.54304 0.55608 0.55838 0.55872 0.56342 0.56896 0.58132 0.59524 0.59834 0.60557 0.61010 0.61470 0.61822 0.62107 0.63015 0.63592 0.63742 0.64305 0.64796 0.65433 0.65896 0.66374 0.66907 0.67251 0.67917 0.68141 0.68560 0.68668 0.69127 0.69860 0.70093 0.70935 0.71286 0.72258 0.72489 0.72958 0.73406 0.73896 0.73987 0.74433 0.74573 0.76035 0.76371 0.77261 0.77439 0.77749 0.78591 0.79263 0.80134 0.80583 0.82838 0.83275 0.85417 0.86218 0.87447 0.88578 0.89981 0.90408 0.91623 0.92432 0.93149 0.94043 0.95261 0.95529 0.96197 0.97564 0.98048 0.98750 0.99033 1.00683 1.01058 1.01298 1.01791 1.03276 1.04252 1.05499 1.07339 1.07553 1.08034 1.09715 1.10470 1.10991 1.11913 1.14132 1.14953 1.15744 1.16796 1.17466 1.18599 1.19677 1.20616 1.21166 1.22845 1.24000 1.24745 1.25246 1.25976 1.28984 1.30837 1.32648 1.33448 1.34441 1.36134 1.36811 1.39554 1.41392 1.42874 1.43315 1.44110 1.44387 1.44637 1.45235 1.45926 1.46471 1.46759 1.46929 1.47448 1.48864 1.49347 1.50422 1.50914 1.51130 1.51842 1.52945 1.54287 1.55103 1.55637 1.56147 1.56485 1.57286 1.57393 1.57844 1.57934 1.58349 1.59867 1.60359 1.61420 1.62799 1.63336 1.63756 1.64692 1.65284 1.65690 1.65815 1.66763 1.67356 1.68884 1.69210 1.70015 1.70534 1.70842 1.72573 1.73223 1.74810 1.75236 1.76392 1.77381 1.78300 1.78582 1.79151 1.79817 1.80265 1.82159 1.83481 1.83848 1.84511 1.85334 1.87846 1.88196 1.89819 1.90104 1.90999 1.91819 1.93212 1.95137 1.96146 1.96340 1.98027 1.99295 2.00069 2.00588 2.02741 2.03279 2.04567 2.05135 2.08095 2.08522 2.10143 2.11559 2.12159 2.12784 2.14090 2.14959 2.16237 2.16523 2.17770 2.18611 2.20103 2.22146 2.22880 2.23485 2.25116 2.27225 2.28398 2.29668 2.30588 2.31802 2.32141 2.36039 2.36558 2.39712 2.40880 2.43204 2.44738 2.45131 2.46279 2.47405 2.48868 2.49697 2.50116 2.51439 2.51472 2.52237 2.53005 2.53721 2.54514 2.55013 2.55422 2.55757 2.56027 2.56845 2.57597 2.58615 2.59111 2.59303 2.60281 2.62011 2.62628 2.63130 2.64015 2.66229 2.66917 2.67694 2.68569 2.69601 2.70373 2.71563 2.72293 2.73069 2.75113 2.76021 2.76589 2.77033 2.78868 2.79875 2.82008 2.84503 2.85297 2.86434 2.87512 2.89391 2.90489 2.91400 2.91850 2.93201 2.94572 2.95111 2.97018 2.97544 3.00882 3.02569 3.03371 3.05341 3.07252 3.08130 3.10909 3.11756 3.13387 3.14829 3.16330 3.17867 3.20494 3.20961 3.21627 3.23224 3.25416 3.26972 3.27947 3.29208 3.31782 3.36357 3.39755 3.42445 3.43385 3.49929 3.54987 3.57574 3.63293 3.64146 3.66964 3.69796 3.76434 3.77871 3.78387 3.78514 3.79137 3.80433 3.81331 3.82230 3.83025 3.83292 3.84571 3.84819 3.87091 3.88136 3.89511 3.90458 3.95834 3.98274 4.02854 4.07451 4.08139 4.13043 4.17023 4.19494 4.24820 4.27438 4.28627 4.37488 4.40685 4.48139 4.59224 4.87062 4.89011 5.08021 5.17770 5.20168 5.30159 5.38458 5.68719 5.91104 6.34300 6.48381 6.76257 23.56647 23.77550 23.82410 23.85178 23.88873 23.91341 23.95992 23.96425 23.97698 23.98121 23.98872 24.00777 24.01258 24.02523 24.10819 24.12313 24.17847 35.72789 49.95451 49.98315 66.81338 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 F O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.203140 -0.053282 -0.298693 -0.006739 0.573422 0.115454 -0.640958 -0.587054 -0.615492 -0.233204 0.397880 -0.116362 -0.487598 -0.625964 0.285566 1.022917 -0.658252 -0.163932 -0.672135 0.134473 -0.538745 0.151612 0.155308 0.153525 0.151956 0.152959 0.163736 0.153881 0.154408 0.149350 0.158979 0.168723 0.195787 0.169474 0.174385 0.183211 0.171923 0.177025 0.197799 0.195860 0.191937 -0.00000 -0.3300 5.8266 -2.9939 6.5591 -98.5416 -127.1872 -133.4926 -1.1015 5.5875 -4.3808 21.1989 -7.4467 -13.7521 -1.1015 5.5875 -4.3808 -49.2876 122.4743 -5.6813 -18.2151 -9.7943 -9.9552 1.1292 -13.2943 -17.0302 7.3667 -5122.3705 -2928.0342 -496.5892 5.8380 36.2727 -148.7566 -12.7148 17.2945 -26.8833 -1345.1168 -1034.4555 -608.6476 -24.4100 28.2269 12.5712 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON37 ALCAMI 2024-09-19T00:00:00.000 0 Electronic spectrum tebufloquin CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.2569574 RMSD=3.363e-09 PG=C01 [X(C17H20F1N1O2)] 0 -1.3637046808 3.4191975664 0.4031925384 0 1.6762865208 -1.6618043419 -0.6603071581 0 1.9369515814 -2.1342923365 1.5337341359 0 1.1663871062 2.424718302 0.0364313368 0 -3.4818578428 -0.9673042261 -0.0365295724 0 -2.207678646 -0.1122260477 -0.0351795841 0 -4.1852572491 -0.8315232233 1.3326310844 0 -3.1824635965 -2.4555063442 -0.2815414699 0 -4.4291697219 -0.4708901198 -1.1516463872 0 -0.9465957914 -0.6379702759 -0.2293973684 0 0.2050004772 0.1869614279 -0.2107065216 0 -2.3225284895 1.2903110342 0.1799190343 0 0.0981541576 1.5871226264 0.0034882063 0 -1.2132327736 2.0846885324 0.1937994574 0 1.5238566139 -0.2990264661 -0.3888458185 0 2.6205823757 0.5254052599 -0.3596589009 0 2.3745003831 1.922360763 -0.13650655 0 4.0217378701 0.0107200155 -0.5311101355 0 3.532609518 2.8788578569 -0.0905801401 0 1.8704357669 -2.5170692829 0.3912075941 0 1.9801132738 -3.92725183 -0.0910104256 0 -3.5320719209 -1.1716336244 2.1418573398 0 -4.4749682738 0.2012343536 1.5425311539 0 -5.0936777538 -1.4417465107 1.3484221945 0 -2.7051140451 -2.6202517561 -1.2519243047 0 -2.5373496521 -2.8738945133 0.496428985 0 -4.1188165365 -3.0201951912 -0.2735243809 0 -5.3399615274 -1.0775813533 -1.1658817472 0 -4.7263415034 0.5701700536 -1.0022829073 0 -3.9519888356 -0.5500500513 -2.1331627631 0 -0.807163189 -1.6953539887 -0.3996039766 0 -3.2868072458 1.7563173809 0.3387719882 0 4.5912218031 0.1313201408 0.3960482029 0 4.0349282041 -1.0445468066 -0.8015676876 0 4.5500503606 0.5673112084 -1.3098892854 0 4.0653724116 2.8955745187 -1.0473904356 0 3.1773862318 3.8851288309 0.1307736316 0 4.2584508088 2.5816849831 0.6731142442 0 2.7962552918 -4.0047055003 -0.8137127601 0 1.0560014911 -4.2088741717 -0.602704528 0 2.1585497169 -4.5923423841 0.7515340954 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H20FNO2)] 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 0 269.18580319999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3637,3.4192,.4032;1.6763,-1.6618,-.6603;1.937,-2.1343,1.5337;1.1664,2.4247,.0364;-3.4819,-.9673,-.0365;-2.2077,-.1122,-.0352;-4.1853,-.8315,1.3326;-3.1825,-2.4555,-.2815;-4.4292,-.4709,-1.1516;-.9466,-.638,-.2294;.205,.187,-.2107;-2.3225,1.2903,.1799;.0982,1.5871,.0035;-1.2132,2.0847,.1938;1.5239,-.299,-.3888;2.6206,.5254,-.3597;2.3745,1.9224,-.1365;4.0217,.0107,-.5311;3.5326,2.8789,-.0906;1.8704,-2.5171,.3912;1.9801,-3.9273,-.091;-3.5321,-1.1716,2.1419;-4.475,.2012,1.5425;-5.0937,-1.4417,1.3484;-2.7051,-2.6203,-1.2519;-2.5373,-2.8739,.4964;-4.1188,-3.0202,-.2735;-5.34,-1.0776,-1.1659;-4.7263,.5702,-1.0023;-3.952,-.5501,-2.1332;-.8072,-1.6954,-.3996;-3.2868,1.7563,.3388;4.5912,.1313,.396;4.0349,-1.0445,-.8016;4.55,.5673,-1.3099;4.0654,2.8956,-1.0474;3.1774,3.8851,.1308;4.2585,2.5817,.6731;2.7963,-4.0047,-.8137;1.056,-4.2089,-.6027;2.1585,-4.5923,.7515; 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 tebufloquin CONF1 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 19 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 1125 A 999 A 999 1438 1125 77 77 1711.4048257242 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0430451417 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.015743 0.000000 6.558484 2.259427 0.000000 2.743149 4.176734 4.860068 0.000000 4.890943 5.241935 5.761170 5.754765 0.000000 3.657241 4.228139 4.871160 4.222030 1.534501 0.000000 5.185908 6.246508 6.262515 6.397135 1.545253 2.509803 0.000000 6.187802 4.937700 5.441215 6.544479 1.537665 2.549875 2.499694 0.000000 5.191087 6.239895 7.106735 6.411422 1.545093 2.512003 2.522139 2.500012 0.000000 4.127319 2.848409 3.696276 3.730338 2.563828 1.380021 3.600878 2.881885 3.606491 0.000000 3.644867 2.405152 3.380968 2.448039 3.867246 2.437487 4.763776 4.296809 4.774272 1.416699 0.000000 2.345496 5.040981 5.630621 3.671512 2.547101 1.423576 3.049702 3.870863 3.051694 2.403955 2.785385 0.000000 2.377666 3.672418 4.423998 1.357856 4.398089 2.864637 5.095496 5.214072 5.105528 2.469165 1.420474 2.445185 0.000000 1.359192 4.807809 5.433129 2.408937 3.809773 2.422352 4.316730 4.971638 4.322436 2.768224 2.403410 1.364465 1.415460 0.000000 4.773942 1.397888 2.689826 2.779826 5.062401 3.752909 5.986737 5.177970 6.004159 2.498688 1.416792 4.200496 2.396688 3.676035 0.000000 4.983023 2.401243 3.335608 2.424657 6.290657 4.880980 7.143147 6.524360 7.163718 3.754354 2.443720 5.030961 2.760754 4.175622 1.372351 0.000000 4.062754 3.688917 4.408808 1.319776 6.531240 5.014596 7.264480 7.075776 7.283412 4.194473 2.779181 4.749915 2.305154 3.606561 2.392035 1.435910 0.000000 6.441555 2.883604 3.634693 3.781867 7.583211 6.250335 8.457995 7.618732 8.487335 5.019579 3.834215 6.510962 4.262083 5.677302 2.521030 1.502509 2.554109 0.000000 4.950724 4.938435 5.506015 2.412754 7.999915 6.473064 8.680894 8.578118 8.702678 5.696545 4.281789 6.072832 3.670547 4.820228 3.771339 2.538294 1.502735 2.942708 0.000000 6.760109 1.369254 1.206776 5.004280 5.588540 4.753535 6.356002 5.097860 6.800903 3.442649 3.232299 5.667604 4.487282 5.542938 2.376618 3.222293 4.499011 3.445067 5.666654 0.000000 8.086759 2.355560 2.419992 6.405148 6.212679 5.665257 7.044294 5.371642 7.358688 4.405014 4.482422 6.768241 5.827437 6.813369 3.668909 4.506498 5.863069 4.457526 6.980929 1.494382 0.000000 5.366610 5.934593 5.586300 6.280293 2.188525 2.759683 1.094154 2.764673 3.484680 3.548568 4.620178 3.372443 5.036060 4.446974 5.720867 6.855121 7.046371 8.099553 8.443932 5.836271 6.554641 0.000000 4.618803 6.794214 6.824037 6.247968 2.201178 2.779934 1.092968 3.472187 2.777128 4.036509 4.997615 2.770523 5.020238 4.000674 6.321897 7.353248 7.259247 8.748160 8.599885 6.998491 7.834599 1.770032 0.000000 6.199592 7.065114 7.067086 7.473907 2.177418 3.465685 1.094463 2.708732 2.763056 4.509308 5.758434 4.063103 6.159384 5.369055 6.936546 8.142299 8.324417 9.419825 9.754547 7.111361 7.634672 1.772319 1.766314 0.000000 6.404197 4.523859 5.435515 6.488459 2.193798 2.831625 3.474234 1.093913 2.757205 2.840315 4.175326 4.181991 5.209258 5.143179 4.900733 6.249347 6.905213 7.258934 8.396316 4.862734 5.000732 3.781548 4.347660 3.722353 0.000000 6.402276 4.534527 4.652138 6.481093 2.193451 2.831626 2.754290 1.093828 3.474128 2.838429 4.170056 4.181738 5.204762 5.141247 4.889484 6.236376 6.894269 7.238679 8.383504 4.423457 4.675694 2.567995 3.782210 3.051517 1.774604 0.000000 7.036645 5.964734 6.381484 7.594507 2.162463 3.487914 2.715591 1.093478 2.714106 3.967358 5.383790 4.691772 6.251956 5.892423 6.265606 7.615655 8.161544 8.690306 9.663158 6.046995 6.168712 3.097663 3.715173 2.464258 1.765156 1.765013 0.000000 6.204324 7.058658 7.833137 7.486270 2.177188 3.467217 2.763413 2.708419 1.094449 4.513527 5.766978 4.064849 6.167753 5.373879 6.951398 8.160259 8.340994 9.446097 9.774058 7.515749 7.928396 3.770736 3.117544 2.552449 3.054449 3.720840 2.461960 0.000000 4.625975 6.789131 7.625285 6.264386 2.201192 2.782915 2.776570 3.472426 1.092898 4.042701 5.009149 2.773900 5.032050 4.008280 6.340093 7.375111 7.280106 8.778604 8.623892 7.415547 8.126116 3.787582 2.583676 3.115856 3.785033 4.347344 3.713610 1.765893 0.000000 5.374685 5.923072 7.115868 6.305090 2.188834 2.763303 3.485021 2.766123 1.094231 3.558713 4.638921 3.375266 5.053360 4.456163 5.752438 6.892069 7.079825 8.152383 8.482262 6.643963 7.125006 4.340333 3.787963 3.770943 2.572356 3.783677 3.096402 1.772115 1.770142 0.000000 5.207001 2.497321 3.385355 4.589120 2.795688 2.144888 3.893374 2.496762 3.896641 1.080033 2.145523 3.397996 3.428810 3.847823 2.717260 4.084459 4.824942 5.123111 6.312887 2.910350 3.584063 3.762770 4.563083 4.636175 2.276863 2.277143 3.569054 4.638436 4.566813 3.769201 0.000000 2.543156 6.108520 6.622117 4.513215 2.756268 2.189934 2.914084 4.258537 2.913210 3.395883 3.867496 1.082696 3.405731 2.104413 5.281700 6.074554 5.683649 7.564300 6.924513 6.697891 7.760678 3.447342 2.297617 3.809434 4.692871 4.693123 4.886944 3.809253 2.297310 3.445614 4.313684 0.000000 6.802304 3.581624 3.670488 4.137450 8.158965 6.816914 8.878673 8.220765 9.171994 5.625870 4.428339 7.013552 4.739317 6.127662 3.195307 2.147048 2.899189 1.094751 2.984364 3.796929 4.850476 8.410317 9.138660 9.857933 7.970162 7.736790 9.286826 10.125684 9.432121 8.935750 5.754334 8.044081 0.000000 7.107862 2.442161 3.323054 4.578927 7.556012 6.358200 8.495389 7.372379 8.490736 5.030732 4.066211 6.843401 4.803331 6.190805 2.651720 2.158798 3.464371 1.089454 4.018822 2.876815 3.610699 8.120307 8.914320 9.386782 6.936414 6.944505 8.406282 9.382024 8.911085 8.112245 4.902140 7.921681 1.768166 0.000000 6.785308 3.694514 4.713082 4.087997 8.275750 6.910395 9.232835 8.365805 9.040426 5.730034 4.498036 7.069271 4.752300 6.146458 3.279742 2.151172 2.818866 1.093346 2.804487 4.425773 5.318960 8.958749 9.472132 10.203158 7.924729 8.083064 9.438936 10.026901 9.281491 8.614578 5.886256 8.096182 1.761251 1.766870 0.000000 5.643868 5.160162 6.040856 3.130574 8.538405 7.030121 9.361018 9.041666 9.137899 6.186669 4.789478 6.699883 4.307576 5.482861 4.135028 2.859737 2.153115 2.931013 1.095263 6.015316 7.198189 9.188833 9.322263 10.413475 8.735311 8.903151 10.127988 10.210794 9.094162 8.793709 6.725909 7.567952 3.162457 3.947900 2.392620 0.000000 4.573053 5.800653 6.303999 2.487130 8.241337 6.708600 8.826086 8.990069 8.858848 6.131507 4.756903 6.081493 3.844308 4.745850 4.528942 3.440683 2.137410 4.020207 1.089845 6.539426 7.906702 8.638989 8.609452 9.913060 8.878944 8.858685 10.053931 9.942586 8.645327 8.696218 6.877479 6.808884 4.019998 5.089827 3.868802 1.776459 0.000000 5.690599 5.143227 5.326393 3.160832 8.544665 7.040573 9.131328 9.036142 9.387370 6.186535 4.790230 6.724595 4.329621 5.515077 4.111479 2.824450 2.153941 2.848868 1.094708 5.637320 6.938369 8.771365 9.093681 10.203252 8.902649 8.716506 10.122045 10.435596 9.358399 9.224656 6.715968 7.597627 2.488331 3.920996 2.841661 1.759529 1.778145 0.000000 8.596538 2.601355 3.122075 6.687055 7.017444 6.387242 7.963504 6.199057 8.050392 5.068063 4.964704 7.431450 6.262277 7.360149 3.941011 4.556197 5.980518 4.207768 6.960502 2.126508 1.092879 7.537202 8.724248 8.572901 5.689798 5.607365 7.005661 8.653907 8.806504 7.695089 4.299909 8.457024 4.668205 3.208894 4.921923 7.019909 7.955300 6.908633 0.000000 8.065624 2.622143 3.105533 6.665225 5.605399 5.268417 6.528615 4.598046 6.660403 4.111096 4.494578 6.501385 5.905804 6.737416 3.943543 4.992032 6.288706 5.158071 7.525411 2.124469 1.093218 6.148810 7.392071 7.020146 4.134150 3.987786 5.319780 7.143564 7.512284 6.388213 3.135349 7.438405 5.686174 4.350462 5.959902 7.728341 8.399473 7.615451 1.764849 0.000000 8.758561 3.288454 2.589006 7.122843 6.751011 6.305102 7.397656 5.844633 8.000407 5.122618 5.252048 7.417036 6.556721 7.500848 4.487300 5.257334 6.578496 5.128823 7.643038 2.125936 1.088148 6.783614 8.222385 7.929523 5.617670 5.006956 6.551925 8.500453 8.782320 7.874026 4.302687 8.374232 5.325153 4.303461 6.049030 7.933537 8.561010 7.475453 1.789409 1.787910 0.000000 C17H20FNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.18580319999984 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;4;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nF0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8646,-3.616,.3926;-1.5173,1.8134,-.6259;-1.6709,2.3166,1.5714;-1.5234,-2.3044,.0731;3.5202,.4613,-.1025;2.1469,-.2227,-.0733;4.2276,.2369,1.2528;3.4098,1.9756,-.3461;4.3732,-.1534,-1.2347;.9603,.4608,-.244;-.2873,-.209,-.1999;2.0847,-1.6282,.1438;-.3571,-1.6112,.0164;.8829,-2.2733,.1822;-1.536,.4425,-.3533;-2.7288,-.2339,-.2999;-2.66,-1.6508,-.0773;-4.0553,.4567,-.445;-3.9304,-2.4504,-.0055;-1.5786,2.6871,.4266;-1.5157,4.0994,-.0577;3.64,.6586,2.0738;4.3862,-.8245,1.4601;5.2071,.7251,1.2487;2.9383,2.1999,-1.3073;2.8397,2.4739,.4432;4.411,2.4151,-.3584;5.354,.3311,-1.2689;4.5369,-1.224,-1.0881;3.8905,-.014,-2.2068;.9546,1.5273,-.4147;2.984,-2.2144,.2849;-4.6168,.4108,.4936;-3.9381,1.5047,-.7184;-4.6663,-.0277,-1.2115;-4.48,-2.3989,-.9515;-3.7032,-3.4939,.2119;-4.5965,-2.0619,.7715;-2.3294,4.2809,-.7643;-.5735,4.2596,-.5885;-1.5901,4.7824,.7862; 0.3982414 0.2467466 0.1642341 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= 999 RedAO= T EigKep= 1.09D-06 NBF= 999 NBsUse= 992 1.00D-06 EigRej= 7.27D-07 NBFU= 992 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= 1118 1118 1118 1118 1118 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -965.262343026127 -965.321119551484 -0.058776525357 -965.321175404308 -0.000055852825 -965.321391664882 -0.000216260574 -965.321419123900 -0.000027459018 -965.321422024274 -0.000002900374 -965.321422388566 -0.000000364292 -965.321422417209 -0.000000028643 -965.321422419444 -0.000000002235 -965.321422419728 -0.000000000284 -965.321422419551 0.000000000177 -965.321422420 11 9.608818418195e+02 -5.674858301111e+03 2.037292105899e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413026932 LenY= 1411760182 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. PT22573.300S 2024-09-19T17:01:53.000 -24.69435 -19.18798 -19.13134 -14.31409 -10.32170 -10.26046 -10.25239 -10.22456 -10.21852 -10.19742 -10.19670 -10.19143 -10.18885 -10.18045 -10.17813 -10.17618 -10.16705 -10.16078 -10.15227 -10.15196 -10.15095 -1.22863 -1.12760 -1.04373 -0.95559 -0.86917 -0.82941 -0.81914 -0.78102 -0.76130 -0.75222 -0.71239 -0.70575 -0.68187 -0.68157 -0.65115 -0.63351 -0.62053 -0.58029 -0.56366 -0.54391 -0.51973 -0.51250 -0.50523 -0.49484 -0.49160 -0.47775 -0.47503 -0.46512 -0.44656 -0.43760 -0.43711 -0.42638 -0.42311 -0.41850 -0.40756 -0.40498 -0.40414 -0.39748 -0.39497 -0.39023 -0.38765 -0.38498 -0.38161 -0.37394 -0.36890 -0.36227 -0.34161 -0.33767 -0.32681 -0.32266 -0.32079 -0.30541 -0.29659 -0.27155 -0.24963 -0.23402 -0.05952 -0.03100 -0.01471 -0.00121 0.01106 0.01239 0.01362 0.02594 0.03068 0.03175 0.03582 0.04232 0.04777 0.04901 0.05244 0.05358 0.05821 0.06002 0.06573 0.06740 0.07148 0.07157 0.07760 0.07882 0.08225 0.08852 0.09006 0.09428 0.09637 0.10284 0.10527 0.10605 0.11334 0.11634 0.12143 0.12785 0.13037 0.13148 0.13208 0.13501 0.13913 0.14331 0.15114 0.15186 0.15832 0.15975 0.16154 0.16467 0.16871 0.17088 0.17471 0.17597 0.17972 0.18338 0.18733 0.19254 0.19517 0.19914 0.20040 0.20257 0.20792 0.20946 0.21137 0.21539 0.21728 0.22019 0.22221 0.22477 0.23099 0.23115 0.23351 0.23723 0.23819 0.23923 0.24112 0.24498 0.24731 0.25302 0.25568 0.25869 0.26153 0.26309 0.26780 0.27020 0.27197 0.27315 0.27790 0.28152 0.28442 0.28570 0.28902 0.29009 0.29556 0.29767 0.30468 0.30489 0.31022 0.31204 0.31461 0.31757 0.32083 0.32445 0.33387 0.33505 0.33693 0.33834 0.34133 0.34805 0.35311 0.35474 0.35627 0.35904 0.36443 0.36771 0.36980 0.37340 0.37594 0.37905 0.38491 0.38973 0.39511 0.40189 0.40409 0.40996 0.41401 0.41470 0.42170 0.42362 0.42602 0.43204 0.43714 0.44162 0.44357 0.44735 0.45086 0.45649 0.45984 0.47137 0.47411 0.48290 0.48593 0.48889 0.49353 0.50116 0.50319 0.50556 0.51034 0.51647 0.51663 0.52514 0.52817 0.52955 0.53293 0.53663 0.54059 0.54482 0.55167 0.55440 0.55846 0.56115 0.56491 0.56502 0.56806 0.57726 0.58256 0.58423 0.58685 0.59497 0.59528 0.59702 0.59923 0.60709 0.61069 0.61631 0.61843 0.62147 0.62661 0.62896 0.63251 0.63539 0.64199 0.64450 0.64700 0.65279 0.65733 0.66211 0.66819 0.67247 0.67591 0.67840 0.68539 0.68856 0.69172 0.69474 0.70041 0.70359 0.70392 0.71125 0.71508 0.71746 0.71985 0.72232 0.72791 0.73266 0.73574 0.74190 0.74706 0.74958 0.75459 0.75785 0.76406 0.76487 0.77501 0.77581 0.78062 0.78538 0.78807 0.79459 0.79693 0.80076 0.80397 0.81213 0.82054 0.82367 0.82813 0.83267 0.84071 0.84685 0.85436 0.85613 0.86266 0.86657 0.86941 0.87816 0.88513 0.89170 0.89389 0.90614 0.91317 0.91579 0.92185 0.93363 0.93433 0.94677 0.95446 0.95607 0.96543 0.97434 0.97713 0.98322 0.98797 0.99000 1.00068 1.00352 1.01440 1.01608 1.02498 1.03392 1.04471 1.05164 1.05593 1.05703 1.05855 1.06703 1.07371 1.07844 1.08058 1.08566 1.09254 1.09897 1.10300 1.10595 1.10803 1.11364 1.11944 1.12798 1.13388 1.13867 1.14164 1.14567 1.15247 1.15673 1.16721 1.16962 1.17511 1.17951 1.18335 1.19890 1.20401 1.20795 1.21051 1.21264 1.22122 1.22599 1.22811 1.23068 1.23904 1.23984 1.24662 1.25097 1.25678 1.26463 1.26937 1.27523 1.28171 1.28560 1.28853 1.29228 1.29607 1.29893 1.30693 1.31235 1.31630 1.32398 1.32601 1.33691 1.34017 1.34814 1.35232 1.35550 1.36028 1.36426 1.36822 1.37578 1.37708 1.38449 1.38793 1.39442 1.40038 1.40746 1.41141 1.41576 1.42198 1.42421 1.42802 1.43361 1.43842 1.44421 1.45079 1.45819 1.46435 1.47274 1.47476 1.48077 1.48619 1.49005 1.49222 1.50048 1.51104 1.51362 1.51586 1.52140 1.52893 1.53102 1.53615 1.53816 1.54062 1.54212 1.54961 1.56152 1.56358 1.57203 1.57458 1.57652 1.58531 1.59298 1.59793 1.60758 1.61133 1.61843 1.62299 1.62798 1.63331 1.64030 1.64504 1.65349 1.65832 1.66542 1.67113 1.67656 1.68424 1.69060 1.69816 1.70498 1.72048 1.72794 1.73938 1.75447 1.75900 1.76424 1.77697 1.78463 1.79091 1.80922 1.81428 1.82079 1.83393 1.83992 1.85117 1.85674 1.86505 1.87659 1.88721 1.89999 1.90686 1.91900 1.92300 1.92782 1.93365 1.94294 1.94914 1.95210 1.95869 1.97537 1.98189 1.99337 2.00164 2.01743 2.03278 2.03952 2.05184 2.05841 2.06005 2.06777 2.07561 2.07851 2.08941 2.10054 2.10804 2.11937 2.12578 2.13262 2.13786 2.14568 2.14613 2.15789 2.16153 2.17340 2.17794 2.19488 2.20137 2.21432 2.22069 2.23616 2.24106 2.24965 2.25987 2.26482 2.27050 2.28242 2.31912 2.32484 2.33630 2.34494 2.34992 2.37162 2.38425 2.38848 2.39774 2.41258 2.42678 2.43808 2.45030 2.46529 2.47197 2.48410 2.49892 2.50906 2.53023 2.53553 2.54931 2.56557 2.57812 2.58687 2.60603 2.62608 2.65737 2.66507 2.68678 2.71535 2.73121 2.74465 2.74930 2.75253 2.77173 2.80221 2.80489 2.80736 2.81731 2.82089 2.82949 2.84278 2.84404 2.85665 2.86189 2.86367 2.87207 2.87651 2.87857 2.89484 2.89828 2.90809 2.91033 2.91616 2.92145 2.93176 2.93662 2.94172 2.94947 2.95168 2.95982 2.97215 2.97746 2.98224 2.98346 2.99830 3.00124 3.01099 3.01456 3.02088 3.02898 3.04060 3.04940 3.05803 3.05957 3.06691 3.08243 3.09197 3.09484 3.10539 3.11992 3.12793 3.13100 3.14007 3.15153 3.15770 3.16675 3.17364 3.17775 3.18119 3.18579 3.18943 3.19698 3.20359 3.20460 3.22294 3.23849 3.24120 3.25025 3.25491 3.26202 3.26499 3.26778 3.28021 3.28485 3.28831 3.29346 3.29833 3.30168 3.31000 3.31342 3.32108 3.32531 3.34141 3.34766 3.35532 3.36639 3.38943 3.39137 3.39716 3.40093 3.40677 3.41508 3.42765 3.43336 3.44857 3.46523 3.47212 3.48226 3.48466 3.49102 3.50237 3.51261 3.52842 3.53915 3.54421 3.55596 3.56217 3.57407 3.58988 3.59836 3.60354 3.61023 3.62463 3.62655 3.64024 3.64952 3.65272 3.66993 3.68073 3.68704 3.70165 3.71529 3.73151 3.74388 3.75270 3.76713 3.77763 3.78379 3.78540 3.81259 3.82642 3.83702 3.85524 3.86019 3.87278 3.88893 3.89292 3.89765 3.89964 3.90896 3.93115 3.93587 3.94556 3.94762 3.95071 3.96885 3.97078 3.98019 3.99732 4.02010 4.02637 4.03681 4.04363 4.06493 4.08068 4.08445 4.10533 4.11595 4.13355 4.15133 4.17316 4.17809 4.19909 4.22563 4.23119 4.23951 4.24965 4.26452 4.27062 4.28330 4.29918 4.30329 4.30900 4.32160 4.32520 4.32838 4.33592 4.34527 4.34856 4.35950 4.36189 4.36773 4.37217 4.38470 4.38701 4.38906 4.40309 4.41030 4.41577 4.41851 4.42458 4.43108 4.44446 4.45007 4.45470 4.46712 4.47343 4.47993 4.50351 4.50736 4.51249 4.52408 4.54386 4.54812 4.55171 4.56662 4.57202 4.57730 4.58221 4.59066 4.59846 4.60387 4.61464 4.62297 4.63081 4.64690 4.65079 4.66410 4.66990 4.67350 4.68089 4.70528 4.71655 4.72922 4.74384 4.75359 4.76011 4.76572 4.76775 4.79298 4.80305 4.81151 4.82528 4.83461 4.84932 4.89171 4.92057 4.94058 4.98006 4.99769 5.00254 5.04677 5.05752 5.06932 5.09511 5.12234 5.13282 5.16540 5.21992 5.24620 5.26244 5.29150 5.31923 5.33545 5.35377 5.37651 5.40346 5.45464 5.46616 5.49028 5.50067 5.51139 5.55835 5.57396 5.58411 5.68841 5.69758 5.71215 5.74513 5.74777 5.75769 5.77453 5.77901 5.80105 5.81483 5.82497 5.82880 5.83566 5.85159 5.86847 5.90160 5.90668 5.92422 5.93952 5.94658 5.96897 5.99501 6.07538 6.09920 6.10494 6.30663 6.39251 6.43900 6.48526 6.51404 6.63326 6.65778 6.70470 6.72055 6.75694 6.77919 6.89831 6.92358 6.92656 6.93161 6.97950 7.12468 7.15485 7.16272 7.17219 7.19356 7.21311 7.22281 7.24869 7.26990 7.27414 7.29135 7.30354 7.31784 7.32248 7.32434 7.33953 7.34750 7.36131 7.37178 7.38590 7.40552 7.41253 7.42543 7.43182 7.44111 7.45969 7.47211 7.47969 7.49552 7.50922 7.56810 7.58145 7.59533 7.60122 7.60903 7.62720 7.63775 7.66283 7.67693 7.68693 7.69617 7.72366 7.73203 7.74381 7.75952 7.77426 7.78467 7.80303 7.83183 7.87779 7.88137 7.90354 7.92865 7.95394 7.98112 7.98273 8.01012 8.01342 8.03165 8.05001 8.06218 8.07444 8.09949 8.11597 8.13967 8.15598 8.19960 8.25674 8.27576 8.29213 8.31409 8.36250 8.37454 8.37531 8.38284 8.40581 8.44686 8.47777 8.53012 8.63970 8.69642 8.74642 8.76733 8.93084 8.94387 8.96131 9.39273 10.40172 10.52117 10.73050 11.24279 11.50005 14.39995 14.43916 14.44610 14.47998 14.62652 14.69322 14.79978 14.91446 15.11765 15.21372 19.34735 19.37216 19.40126 19.50410 19.75614 24.24806 24.30650 24.39291 24.40006 24.40760 24.44754 24.46529 24.52626 24.62607 24.87828 25.09901 25.11059 25.14782 25.31967 25.47094 25.60273 25.79186 36.34125 50.26166 50.49327 67.05783 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 F O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.608533 -0.555248 -0.767000 -1.209699 -0.476529 1.313185 -0.441666 -0.570557 -0.416581 -0.702097 1.098100 -0.669091 0.046065 0.276827 0.180994 0.754201 0.356114 -0.670636 -0.607447 0.662746 -0.372955 0.149533 0.161437 0.155464 0.167402 0.170896 0.152831 0.155837 0.161531 0.148828 0.172489 0.165951 0.187809 0.172165 0.174491 0.188496 0.158155 0.185408 0.183985 0.191342 0.175757 -0.00000 -0.3339 5.6730 -3.0119 6.4316 -98.9878 -126.5276 -132.9113 -1.1246 5.6137 -4.5072 20.4878 -7.0520 -13.4357 -1.1246 5.6137 -4.5072 -48.9575 118.8338 -5.6425 -18.1572 -9.7953 -9.8628 0.7634 -13.3541 -16.9144 7.5317 -5134.3267 -2913.1931 -494.8824 4.8710 35.4639 -149.8271 -13.9691 17.2977 -27.1076 -1345.7412 -1032.5849 -606.8077 -24.2156 28.5741 12.0975 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON37 ALCAMI 2024-09-19T00:00:00.000 0 Single Point tebufloquin CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.3214224 RMSD=8.279e-09 Dipole=0.3938814,-2.2001143,-1.1862874 Quadrupole=14.9151317,-5.1004502,-9.8146815,1.844032,-5.0704364,2.7351564 PG=C01 [X(C17H20F1N1O2)] 0 -1.3637046808 3.4191975664 0.4031925384 0 1.6762865208 -1.6618043419 -0.6603071581 0 1.9369515814 -2.1342923365 1.5337341359 0 1.1663871062 2.424718302 0.0364313368 0 -3.4818578428 -0.9673042261 -0.0365295724 0 -2.207678646 -0.1122260477 -0.0351795841 0 -4.1852572491 -0.8315232233 1.3326310844 0 -3.1824635965 -2.4555063442 -0.2815414699 0 -4.4291697219 -0.4708901198 -1.1516463872 0 -0.9465957914 -0.6379702759 -0.2293973684 0 0.2050004772 0.1869614279 -0.2107065216 0 -2.3225284895 1.2903110342 0.1799190343 0 0.0981541576 1.5871226264 0.0034882063 0 -1.2132327736 2.0846885324 0.1937994574 0 1.5238566139 -0.2990264661 -0.3888458185 0 2.6205823757 0.5254052599 -0.3596589009 0 2.3745003831 1.922360763 -0.13650655 0 4.0217378701 0.0107200155 -0.5311101355 0 3.532609518 2.8788578569 -0.0905801401 0 1.8704357669 -2.5170692829 0.3912075941 0 1.9801132738 -3.92725183 -0.0910104256 0 -3.5320719209 -1.1716336244 2.1418573398 0 -4.4749682738 0.2012343536 1.5425311539 0 -5.0936777538 -1.4417465107 1.3484221945 0 -2.7051140451 -2.6202517561 -1.2519243047 0 -2.5373496521 -2.8738945133 0.496428985 0 -4.1188165365 -3.0201951912 -0.2735243809 0 -5.3399615274 -1.0775813533 -1.1658817472 0 -4.7263415034 0.5701700536 -1.0022829073 0 -3.9519888356 -0.5500500513 -2.1331627631 0 -0.807163189 -1.6953539887 -0.3996039766 0 -3.2868072458 1.7563173809 0.3387719882 0 4.5912218031 0.1313201408 0.3960482029 0 4.0349282041 -1.0445468066 -0.8015676876 0 4.5500503606 0.5673112084 -1.3098892854 0 4.0653724116 2.8955745187 -1.0473904356 0 3.1773862318 3.8851288309 0.1307736316 0 4.2584508088 2.5816849831 0.6731142442 0 2.7962552918 -4.0047055003 -0.8137127601 0 1.0560014911 -4.2088741717 -0.602704528 0 2.1585497169 -4.5923423841 0.7515340954