Gaussian 16 GINC-CIBELES2-001 LAMSABHI Optimization basicity/ CONF128 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.167,-1.585,-.3768;-.2049,-1.759,-.2942;-1.3927,-1.1274,.4409;1.6025,1.2592,.5981;1.9366,-2.4452,-.7839;-3.9407,1.1239,.0884;1.7561,-3.8126,1.9957;2.6699,-3.7599,2.295;.8457,1.9609,.5243;.0034,1.5922,.9894;1.6796,-4.7013,1.6314;.6226,2.082,-.4748;1.512,-2.0523,-.0138;1.6086,-2.7194,.7101;2.6903,.2511,.7046;2.2981,-.6141,.4333;-3.1822,1.6748,-.1282;-2.7761,1.2465,-.909;-1.2491,1.0484,1.6087;-1.4221,1.4758,2.4548;-2.0025,1.3066,1.0163;-1.7039,.4007,-2.0682;-1.4723,-.3861,-1.5099;-2.0449,.0561,-2.8997;.2698,2.211,-1.9294;-.1675,3.0629,-2.04;-.4409,1.5399,-2.0693;3.3422,.4571,.0254; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228879/Gau-14732.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228879/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/w #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF128 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 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 (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 1 1 1 2 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 23 13 9 15 13 17 8 11 14 10 12 19 25 14 16 16 28 18 21 22 20 21 23 24 27 26 27 0.9811 0.9638 1.6776 1.7642 1.0347 1.4869 0.9632 0.9621 0.963 0.9635 1.6939 1.0304 1.0308 1.4993 1.5023 0.9891 1.6988 0.988 0.9638 0.9788 1.6845 1.7914 0.9636 0.9926 0.9922 0.9625 1.7009 0.9639 0.9874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 11 4 4 10 2 2 2 5 5 14 4 4 16 6 6 18 10 10 20 18 18 18 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 23 23 11 14 14 10 12 12 5 14 16 14 16 16 16 28 28 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 104.0244 111.2285 101.0209 104.081 106.4539 107.5426 108.8411 107.8848 107.6164 111.6973 108.8764 110.5751 105.4816 110.5946 109.4612 106.4819 107.4247 105.1985 104.8355 105.9 98.9622 110.5976 107.0515 105.8035 98.627 121.0613 97.3886 106.5597 110.9873 120.1545 107.0716 104.3472 104.9466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 1 9 9 9 7 13 17 17 1 22 1 9 9 9 7 13 17 17 1 22 2 4 10 12 14 16 18 21 23 27 2 4 10 12 14 16 18 21 23 27 13 15 19 25 13 15 22 19 22 25 13 15 19 25 13 15 22 19 22 25 9 1 2 1 20 6 3 1 4 5 9 1 2 1 20 6 3 1 4 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.6148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0158 178.8676 177.9129 177.7672 175.8777 169.5131 175.0502 177.0254 178.9225 175.8454 180.0125 182.2256 179.8475 179.1981 179.301 189.2978 176.1046 187.9811 188.3468 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 3 3 3 23 23 23 2 2 2 3 3 3 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 2 2 5 5 14 14 6 6 18 18 6 6 6 21 21 21 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 13 13 13 13 13 13 22 22 22 22 22 22 13 13 13 13 13 13 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 5 14 16 5 14 16 18 24 27 18 24 27 2 5 16 2 5 16 16 28 16 28 20 21 20 21 26 27 26 27 4 28 4 28 4 28 10 20 10 20 23 24 27 23 24 27 12 26 12 26 12 26 -174.9354 68.733 -50.6252 -67.6846 175.9838 56.6256 -129.9956 104.8399 -30.7495 -21.1738 -146.3384 78.0723 -163.9127 75.4887 -43.7881 84.6624 -35.9362 -155.213 48.1407 160.4416 -68.361 43.9399 106.4492 -138.8073 -137.4197 -22.6763 -158.9479 90.3025 84.3946 -26.355 -3.876 -117.3577 120.1206 6.6388 -123.1554 123.3629 163.1044 -78.3044 55.372 173.9632 -63.0967 51.877 -174.8051 43.7234 158.6971 -67.985 62.0827 -48.5522 -38.9418 -149.5767 -165.3289 84.0362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 321 A 312 A 476 321 596.5134023362 28 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=141 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= 312 RedAO= T EigKep= 1.90D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 40 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00105 0.00190 0.00218 0.00283 0.00367 0.00433 0.00563 0.00690 0.00757 0.00844 0.01036 0.01140 0.01263 0.01344 0.01658 0.01938 0.02178 0.02272 0.02594 0.02765 0.03122 0.03331 0.03546 0.03700 0.03742 0.03987 0.04101 0.04336 0.04848 0.04886 0.05265 0.05476 0.05960 0.06230 0.06495 0.06647 0.06712 0.07140 0.07234 0.07402 0.07772 0.07975 0.08177 0.08384 0.08788 0.08857 0.09372 0.09605 0.10008 0.10540 0.10811 0.11210 0.11567 0.12463 0.12961 0.15264 0.15921 0.20356 0.37189 0.40311 0.41601 0.48049 0.48184 0.48299 0.48782 0.49606 0.50313 0.51239 0.53921 0.54627 0.54691 0.54720 0.54781 0.54809 0.54967 0.55124 0.56347 -2.65464512e-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 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 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 1.85190 1.84156 3.27030 3.41340 1.94458 2.87118 1.82488 1.82415 1.82586 1.82583 3.30955 1.92196 1.93951 2.96110 2.90048 1.86314 3.25887 1.86837 1.82553 1.85503 3.27426 3.40907 1.82461 1.87187 1.87229 1.82357 3.28863 1.82530 1.86583 1.84541 1.93537 1.72440 1.82795 1.94118 1.93203 1.89967 1.89248 1.87258 1.98630 1.98249 1.71417 1.85012 1.95795 1.97598 1.87850 1.93105 1.84580 1.83769 1.94707 1.71009 2.01572 1.87903 1.86981 1.76313 2.17071 1.64883 1.86551 1.85893 2.11129 1.92484 1.83651 1.84921 3.14701 3.13516 3.09145 3.09705 3.06688 3.04207 2.91798 2.97696 3.01309 3.04340 3.15390 3.16012 3.20875 3.14690 3.13345 3.11505 3.29654 2.98403 3.31169 3.29393 -2.45294 1.71315 -0.38096 -0.59974 -2.71684 1.47223 -2.45621 1.53986 -0.78562 -0.55275 -2.83987 1.11784 -2.60892 1.46745 -0.70563 1.63270 -0.57412 -2.74720 1.03253 3.04515 -0.99896 1.01366 1.61119 -2.57878 -2.64948 -0.55627 -2.62221 1.67575 1.62618 -0.35905 -0.39788 -2.46002 1.68315 -0.37899 -2.47905 1.74199 3.04697 -1.03775 1.15118 -2.93354 -1.43966 0.64222 2.97801 0.52742 2.60930 -1.33810 1.12009 -0.89368 -0.66329 -2.67706 -2.78100 1.48841 0.00000 -0.00000 0.00000 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 0.00006 0.00013 0.00145 0.00088 0.00001 0.00010 -0.00001 0.00005 0.00001 -0.00001 0.00082 -0.00000 -0.00042 0.00062 0.00134 -0.00009 0.00059 -0.00010 -0.00003 0.00016 -0.00053 -0.00023 0.00004 0.00010 -0.00002 0.00003 0.00244 -0.00004 -0.00028 -0.00038 -0.00456 -0.00074 0.00005 0.00140 0.00150 -0.00020 -0.00007 0.00034 0.00139 -0.00522 0.00418 0.00015 0.00035 -0.00076 -0.00357 -0.00001 0.00045 0.00019 0.00261 0.00107 -0.00145 -0.00177 0.00023 -0.00013 -0.00260 0.00117 -0.00012 -0.00126 0.00257 0.00227 0.00113 0.00026 0.00001 -0.00159 0.00035 -0.00026 -0.00152 -0.00163 0.00039 -0.00148 -0.00148 -0.00063 -0.00163 -0.00028 -0.00017 0.00172 0.00003 -0.00078 0.00146 -0.00125 -0.00103 0.00083 0.00444 0.00712 0.00801 0.00166 0.00434 0.00523 0.00430 0.00725 0.00535 0.00235 0.00530 0.00340 0.00313 0.00476 0.00427 0.00086 0.00249 0.00199 0.00654 0.00486 0.00683 0.00515 -0.00441 -0.00644 -0.00421 -0.00624 0.00965 0.00732 0.00995 0.00762 -0.00683 -0.00525 -0.00296 -0.00139 -0.00258 -0.00101 0.00575 0.00301 0.00455 0.00181 -0.00551 -0.00698 -0.00432 -0.00190 -0.00337 -0.00071 -0.00585 -0.00919 -0.00581 -0.00915 -0.00613 -0.00947 -0.00006 -0.00012 -0.00150 -0.00083 -0.00000 -0.00011 0.00001 -0.00005 -0.00001 0.00001 -0.00078 -0.00000 0.00043 -0.00056 -0.00136 0.00009 -0.00049 0.00009 0.00004 -0.00016 0.00065 0.00027 -0.00004 -0.00011 0.00003 -0.00003 -0.00246 0.00004 0.00029 0.00038 0.00452 0.00072 -0.00005 -0.00143 -0.00157 0.00018 0.00004 -0.00035 -0.00135 0.00524 -0.00426 -0.00017 -0.00029 0.00073 0.00360 0.00002 -0.00047 -0.00021 -0.00283 -0.00115 0.00143 0.00175 -0.00025 0.00008 0.00255 -0.00106 0.00013 0.00132 -0.00265 -0.00232 -0.00118 -0.00027 -0.00003 0.00158 -0.00032 0.00028 0.00152 0.00166 -0.00039 0.00147 0.00154 0.00064 0.00167 0.00025 0.00012 -0.00175 -0.00002 0.00081 -0.00152 0.00137 0.00099 -0.00078 -0.00447 -0.00716 -0.00797 -0.00172 -0.00441 -0.00523 -0.00445 -0.00733 -0.00538 -0.00249 -0.00537 -0.00342 -0.00316 -0.00483 -0.00439 -0.00084 -0.00251 -0.00206 -0.00661 -0.00493 -0.00686 -0.00518 0.00451 0.00649 0.00428 0.00626 -0.00977 -0.00739 -0.01003 -0.00765 0.00679 0.00520 0.00296 0.00137 0.00257 0.00099 -0.00605 -0.00333 -0.00473 -0.00202 0.00595 0.00735 0.00469 0.00205 0.00346 0.00080 0.00589 0.00932 0.00588 0.00931 0.00617 0.00960 -0.00000 0.00000 -0.00005 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00001 0.00006 -0.00002 -0.00000 0.00010 -0.00001 0.00000 -0.00000 0.00012 0.00004 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00002 0.00000 -0.00003 -0.00006 -0.00001 -0.00003 -0.00001 0.00004 0.00001 -0.00007 -0.00002 0.00007 -0.00003 0.00004 0.00001 -0.00002 -0.00002 -0.00022 -0.00008 -0.00003 -0.00001 -0.00002 -0.00005 -0.00004 0.00011 0.00001 0.00005 -0.00007 -0.00005 -0.00004 -0.00001 -0.00001 -0.00000 0.00003 0.00002 0.00000 0.00003 0.00000 -0.00000 0.00005 0.00001 0.00004 -0.00002 -0.00006 -0.00003 0.00002 0.00003 -0.00006 0.00012 -0.00004 0.00004 -0.00002 -0.00004 0.00003 -0.00006 -0.00007 -0.00001 -0.00015 -0.00008 -0.00003 -0.00015 -0.00008 -0.00003 -0.00003 -0.00007 -0.00013 0.00003 -0.00002 -0.00007 -0.00006 -0.00006 -0.00003 -0.00003 0.00010 0.00005 0.00007 0.00002 -0.00012 -0.00006 -0.00009 -0.00003 -0.00004 -0.00005 -0.00001 -0.00002 -0.00001 -0.00002 -0.00030 -0.00032 -0.00018 -0.00020 0.00044 0.00037 0.00037 0.00016 0.00008 0.00008 0.00004 0.00014 0.00006 0.00015 0.00004 0.00013 1.85190 1.84156 3.27025 3.41345 1.94458 2.87117 1.82488 1.82415 1.82586 1.82583 3.30959 1.92195 1.93953 2.96116 2.90046 1.86313 3.25897 1.86836 1.82554 1.85503 3.27438 3.40911 1.82461 1.87186 1.87230 1.82357 3.28862 1.82530 1.86583 1.84541 1.93533 1.72438 1.82795 1.94115 1.93197 1.89965 1.89245 1.87257 1.98634 1.98250 1.71410 1.85010 1.95801 1.97595 1.87854 1.93106 1.84578 1.83767 1.94685 1.71001 2.01569 1.87902 1.86979 1.76308 2.17067 1.64894 1.86553 1.85899 2.11122 1.92479 1.83647 1.84920 3.14700 3.13516 3.09148 3.09707 3.06688 3.04210 2.91798 2.97695 3.01314 3.04341 3.15394 3.16010 3.20869 3.14687 3.13346 3.11509 3.29649 2.98415 3.31165 3.29398 -2.45296 1.71311 -0.38094 -0.59980 -2.71692 1.47222 -2.45637 1.53978 -0.78566 -0.55290 -2.83994 1.11781 -2.60895 1.46738 -0.70576 1.63272 -0.57414 -2.74727 1.03247 3.04509 -0.99899 1.01364 1.61130 -2.57873 -2.64941 -0.55625 -2.62232 1.67569 1.62609 -0.35908 -0.39792 -2.46007 1.68314 -0.37901 -2.47906 1.74197 3.04668 -1.03807 1.15100 -2.93374 -1.43922 0.64259 2.97838 0.52757 2.60938 -1.33801 1.12013 -0.89355 -0.66323 -2.67691 -2.78096 1.48855 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.000856 0.000118 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.992268e-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 1 1 1 2 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 23 13 9 15 13 17 8 11 14 10 12 19 25 14 16 16 28 18 21 22 20 21 23 24 27 26 27 0.98 0.9745 1.7306 1.8063 1.029 1.5194 0.9657 0.9653 0.9662 0.9662 1.7513 1.0171 1.0263 1.5669 1.5349 0.9859 1.7245 0.9887 0.966 0.9816 1.7327 1.804 0.9655 0.9905 0.9908 0.965 1.7403 0.9659 0.9874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 11 4 4 10 2 2 2 5 5 14 4 4 16 6 6 18 10 10 20 18 18 18 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 23 23 11 14 14 10 12 12 5 14 16 14 16 16 16 28 28 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 105.734 110.8887 98.8008 104.7337 111.2217 110.6974 108.843 108.4313 107.2911 113.8065 113.5883 98.2147 106.0041 112.1821 113.2152 107.6304 110.6413 105.7565 105.2918 111.5588 97.9808 115.4921 107.6606 107.1321 101.0197 124.3724 94.4709 106.8861 106.509 120.9682 110.2852 105.2243 105.9517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 1 9 9 9 7 13 17 17 1 22 1 9 9 9 7 13 17 17 1 2 4 10 12 14 16 18 21 23 27 2 4 10 12 14 16 18 21 23 13 15 19 25 13 15 22 19 22 25 13 15 19 25 13 15 22 19 22 9 1 2 1 20 6 3 1 4 5 9 1 2 1 20 6 3 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.3102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.6313 177.1272 177.4478 175.7192 174.2978 167.188 170.5671 172.6372 174.3737 180.7051 181.0614 183.8476 180.304 179.5333 178.4795 188.878 170.9723 189.7459 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 3 3 3 23 23 23 2 2 2 3 3 3 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 2 2 5 5 14 14 6 6 18 18 6 6 6 21 21 21 18 18 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 13 13 13 13 13 13 22 22 22 22 22 22 13 13 13 13 13 13 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 5 14 16 5 14 16 18 24 27 18 24 27 2 5 16 2 5 16 16 28 16 28 20 21 20 21 26 27 26 27 4 28 4 28 4 28 10 20 10 20 23 24 27 23 24 27 12 26 12 26 12 -140.5432 98.1561 -21.8277 -34.3628 -155.6635 84.3527 -140.7307 88.2273 -45.013 -31.6704 -162.7124 64.0474 -149.4801 84.0786 -40.4298 93.5468 -32.8944 -157.4029 59.1595 174.4745 -57.2362 58.0787 92.3146 -147.7533 -151.804 -31.8719 -150.2414 96.0135 93.1732 -20.5719 -22.7969 -140.9488 96.4372 -21.7147 -142.0393 99.8088 174.5788 -59.4586 65.9578 -168.0796 -82.4867 36.7963 170.6271 30.2189 149.5018 -76.6673 64.1762 -51.2043 -38.0038 -153.3843 -159.3398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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(BJ) -0.0242354587 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.167,-1.585,-.3768;-.2049,-1.759,-.2942;-1.3927,-1.1274,.4409;1.6025,1.2592,.5981;1.9366,-2.4452,-.7839;-3.9407,1.1239,.0884;1.7561,-3.8126,1.9957;2.6699,-3.76,2.295;.8457,1.9609,.5243;.0034,1.5922,.9894;1.6796,-4.7013,1.6314;.6226,2.082,-.4748;1.512,-2.0523,-.0138;1.6086,-2.7194,.7101;2.6903,.2511,.7046;2.2981,-.6142,.4333;-3.1822,1.6748,-.1282;-2.7761,1.2465,-.909;-1.2491,1.0484,1.6087;-1.4221,1.4758,2.4548;-2.0025,1.3066,1.0163;-1.7039,.4007,-2.0682;-1.4723,-.3861,-1.5099;-2.0449,.0561,-2.8997;.2698,2.211,-1.9294;-.1675,3.0629,-2.04;-.4408,1.5399,-2.0693;3.3422,.4571,.0254; 0.000000 0.981148 0.000000 0.963844 1.532967 0.000000 4.087787 3.629411 3.833002 0.000000 3.246199 2.301478 3.784274 3.967924 0.000000 3.904811 4.734220 3.418297 5.568153 6.931161 0.000000 4.374418 3.647796 4.420677 5.263119 3.102966 7.775583 0.000000 5.156661 4.355758 5.183889 5.404753 3.427281 8.510033 0.963028 0.000000 4.175664 3.951118 3.815117 1.034664 4.723890 4.878481 6.027226 6.260337 0.000000 3.651120 3.594602 3.105825 1.679535 4.814749 4.072715 5.770248 6.120435 1.030397 0.000000 4.674124 3.989541 4.860941 6.049917 3.315063 8.240192 0.963479 1.518946 6.804856 6.544385 0.000000 4.081483 3.933220 3.898716 1.669802 4.724100 4.696609 6.491073 6.781710 1.030833 1.663506 7.180928 0.000000 2.743556 1.764223 3.082080 3.368775 0.963227 6.311070 2.682562 3.096366 4.103541 4.069867 3.122801 4.253866 0.000000 3.189431 2.284746 3.408055 3.980233 1.553985 6.778790 1.693942 2.172783 4.745743 4.609141 2.186686 5.042763 0.989149 0.000000 4.406722 3.663378 4.317459 1.486932 3.170784 6.716435 4.364997 4.314910 2.521595 3.016368 5.138726 3.003073 2.685139 3.161321 0.000000 3.688572 2.846928 3.726310 2.005163 2.228216 6.485493 3.600671 3.674289 2.957832 3.231482 4.303784 3.301670 1.698811 2.232504 0.987990 0.000000 3.840491 4.547848 3.373271 4.857315 6.603538 0.962113 7.681787 8.346040 4.090420 3.377030 8.209045 3.842187 5.994996 6.554726 6.099727 5.965616 0.000000 3.299995 4.002768 3.061348 4.630733 5.987821 1.538172 7.387363 8.061644 3.960066 3.383712 7.853898 3.526700 5.483743 6.129956 5.785857 5.568806 0.978809 0.000000 3.299011 3.548556 2.473532 3.032646 5.298830 3.092219 5.727961 6.240915 2.529167 1.499326 6.452579 2.985372 4.457518 4.813496 4.119596 4.089951 2.673285 2.951303 0.000000 4.177508 4.416126 3.291412 3.555586 6.094584 3.473774 6.186977 6.647013 3.017478 2.047703 6.960933 3.623668 5.210537 5.461572 4.634036 4.721661 3.132044 3.633384 0.963618 0.000000 3.316608 3.787622 2.574332 3.629416 5.729963 2.156637 6.425856 7.009673 2.963481 2.026308 7.073186 3.116995 4.969312 5.416833 4.820033 4.745922 1.684470 2.075863 0.992565 1.560354 0.000000 2.663028 3.171436 2.954243 4.333400 4.795941 3.190175 6.799853 7.448385 3.956717 3.699152 7.152947 3.282988 4.536441 5.331655 5.198027 4.827320 2.751880 1.791369 3.761139 4.657605 3.228681 0.000000 1.677558 2.229081 2.088396 4.074929 4.048097 3.305662 5.869581 6.558791 3.875487 3.512533 6.198585 3.398715 3.730986 4.456972 4.757839 4.247782 3.013398 2.174080 3.439934 4.380427 3.086760 0.992173 0.000000 3.135100 3.669999 3.603592 5.194761 5.156106 3.696292 7.306122 7.986067 4.869010 4.656215 7.552205 4.135145 5.042375 5.838048 5.954088 5.515412 3.405142 2.431982 4.684403 5.574434 4.111058 0.962477 1.566881 0.000000 4.345574 4.319710 4.418944 3.011664 5.076441 4.793837 7.341578 7.697951 2.532708 2.995548 7.902286 1.502283 4.836113 5.750502 4.078964 4.204486 3.930405 3.353927 4.022023 4.756497 3.828629 2.681763 3.155286 3.307967 0.000000 5.036607 5.128296 5.021401 3.653149 6.028550 4.746188 8.201147 8.567041 2.969231 3.371889 8.784801 2.009027 5.752459 6.644726 4.858582 5.071168 3.830171 3.373880 4.305943 4.929138 3.974040 3.073845 3.725458 3.647470 0.963913 0.000000 3.627157 3.753537 3.784367 3.371761 4.815082 4.132440 7.071013 7.537377 2.925545 3.091219 7.559310 1.991716 4.576257 5.483321 4.377135 4.290035 3.361712 2.624063 3.797661 4.629720 3.466126 1.700896 2.255285 2.337546 0.987391 1.547586 0.000000 4.966376 4.194710 5.010267 1.999513 3.324798 7.313588 4.962688 4.836013 2.956835 3.655808 5.652667 3.207286 3.106175 3.683006 0.963759 1.550552 6.638872 6.239417 4.892442 5.444091 5.501720 5.463458 5.123246 6.143140 4.041915 4.834649 4.457750 0.000000 H19O9(1+) 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3072,-1.8685,-.5895;1.0429,-1.2376,-.7424;.1113,-1.7757,.3497;.2505,2.0478,.5808;2.6729,-.0039,-1.7996;-3.1767,-2.3076,1.1186;4.4762,-1.0881,.481;5.0908,-.3569,.6037;-.7397,1.9099,.8473;-.8283,1.0122,1.3453;4.9516,-1.7005,-.0911;-1.2942,1.8421,-.019;2.3876,-.1045,-.8852;3.1691,-.473,-.4037;1.6736,2.2463,.1982;1.9718,1.4023,-.2198;-3.188,-1.3661,.9209;-2.8918,-1.302,-.0098;-.9875,-.3179,2.0188;-1.1203,-.2043,2.9665;-1.8271,-.7199,1.6745;-2.016,-.9772,-1.5384;-1.1212,-1.3126,-1.2714;-2.2495,-1.4359,-2.3517;-2.0844,1.692,-1.2878;-3.002,1.8972,-1.0757;-2.0757,.7212,-1.4681;1.6936,2.8998,-.5099; 0.9077766 0.4559688 0.4042458 -19.16320 -19.14386 -19.13740 -19.13713 -19.13629 -19.13541 -19.13256 -19.13001 -19.12642 -1.07141 -1.03975 -1.03475 -1.03075 -1.02958 -1.01940 -1.01665 -1.01113 -1.00506 -0.56937 -0.56732 -0.55286 -0.54760 -0.54535 -0.54433 -0.54333 -0.54126 -0.53569 -0.53071 -0.44780 -0.44163 -0.43367 -0.41844 -0.41419 -0.40479 -0.39580 -0.39256 -0.37898 -0.34405 -0.33874 -0.33789 -0.33693 -0.33357 -0.33145 -0.32913 -0.32597 -0.00027 0.02307 0.04375 0.04961 0.05850 0.07232 0.08177 0.08984 0.10296 0.10959 0.11780 0.12174 0.12709 0.14003 0.14100 0.14471 0.14887 0.15465 0.15718 0.16901 0.17292 0.17694 0.18359 0.19182 0.20348 0.20612 0.21025 0.21534 0.21770 0.21994 0.23474 0.23844 0.24157 0.25832 0.25965 0.26627 0.26720 0.27460 0.28265 0.28358 0.28898 0.29989 0.30417 0.30679 0.31620 0.32493 0.34053 0.35160 0.37272 0.38675 0.41053 0.42333 0.44514 0.46807 0.47943 0.48228 0.49960 0.50861 0.50896 0.52387 0.52868 0.54229 0.54875 0.55359 0.57498 0.57929 0.59086 0.60467 0.62241 0.62686 0.64950 0.66220 0.67584 0.69870 0.88824 0.91780 0.92496 0.93591 0.94974 0.96045 0.97144 0.97825 0.99075 1.00077 1.00840 1.02401 1.03065 1.04070 1.04505 1.04809 1.05559 1.07354 1.07759 1.08470 1.09649 1.09937 1.11450 1.11795 1.13185 1.13324 1.15391 1.18710 1.20944 1.23120 1.23740 1.25367 1.26298 1.26810 1.28688 1.30180 1.30937 1.32819 1.33789 1.34240 1.36146 1.36998 1.38013 1.39607 1.40460 1.40686 1.44126 1.45706 1.46136 1.47587 1.49549 1.53195 1.55597 1.56268 1.58395 1.58700 1.59693 1.61075 1.63307 1.64271 1.64795 1.66375 1.66812 1.69606 1.71203 1.72184 1.72619 1.76796 1.78121 1.81606 1.84079 1.87667 1.89046 1.96965 2.00338 2.00619 2.01617 2.03041 2.04031 2.04422 2.07308 2.08353 2.17508 2.24831 2.25430 2.28624 2.30206 2.32202 2.32696 2.39015 2.41751 2.44015 2.46287 2.56350 2.56441 2.57896 2.59124 2.61438 2.64495 2.65364 2.66896 2.67367 2.70231 2.73918 2.74355 2.76182 2.77973 2.78396 2.80457 2.83543 2.85774 2.87661 3.07694 3.07742 3.08582 3.09733 3.10361 3.11616 3.12178 3.12816 3.14121 3.14867 3.15771 3.16220 3.17827 3.18621 3.19747 3.22156 3.28065 3.28317 3.29575 3.30221 3.30861 3.31238 3.31751 3.32369 3.33583 3.34071 3.50454 3.65317 3.66340 3.66842 3.68721 3.70588 3.72185 3.75243 3.76661 3.86755 3.87575 3.88463 3.90564 3.91254 3.91711 3.92952 3.94072 3.94866 3.95520 4.95877 4.97126 4.98336 4.99607 5.00000 5.02638 5.03172 5.07210 5.15857 5.36284 5.37297 5.38863 5.40058 5.41840 5.45131 5.46825 5.48064 5.59301 5.64189 5.65511 5.66203 5.66826 5.68158 5.68561 5.69833 5.79213 5.80769 49.85779 49.86637 49.87510 49.89876 49.90196 49.92145 49.93096 49.94112 49.96313 1-A. 3.8490 -0.6732 -2.8989 4.8654 -3.9859 -50.0912 -43.7220 3.4684 -9.4300 -2.2622 28.6138 -17.4915 -11.1223 3.4684 -9.4300 -2.2622 218.5805 1.0222 9.0066 -15.0025 -29.9332 -56.1474 -14.6604 -17.5978 -9.9815 0.3045 -789.1626 -751.3113 -340.4441 -199.0025 -22.6473 73.6194 -63.7294 -50.2739 33.4290 -315.6936 -360.0094 -220.9952 26.8807 -46.3500 56.0938 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1082,-1.2941,.1284;-.1663,-1.563,.1006;-1.1547,-.5599,.7676;1.5021,1.2919,.6679;1.8713,-2.2858,-.8634;-4.13,1.6312,-.2077;2.0789,-4.1841,1.6795;2.9855,-4.1634,2.0129;.762,1.9829,.4845;-.0939,1.6765,.9405;2.0068,-5.0286,1.2157;.5794,2.0026,-.5253;1.5671,-2.0656,.0263;1.7749,-2.8499,.5865;2.582,.2652,.9648;2.2724,-.6053,.6128;-3.2274,1.9394,-.3564;-2.8591,1.3409,-1.0418;-1.4494,1.1555,1.5293;-1.6503,1.4446,2.4283;-2.1778,1.4879,.9462;-1.8073,.2301,-1.9979;-1.5447,-.4263,-1.3038;-2.1038,-.2759,-2.7643;.2815,1.9679,-2.0306;-.0172,2.8353,-2.3329;-.4942,1.3648,-2.1276;3.3911,.4719,.4792; 0.000000 0.979985 0.000000 0.974510 1.558198 0.000000 3.713802 3.354992 3.240044 0.000000 3.293134 2.367155 3.846468 3.909145 0.000000 4.219234 5.099978 3.821661 5.709846 7.196466 0.000000 4.573369 3.795215 4.941894 5.598486 3.180035 8.713824 0.000000 5.342584 4.511409 5.628280 5.811270 3.611077 9.441438 0.966205 0.000000 3.789911 3.685486 3.196888 1.029027 4.611885 4.953216 6.418323 6.712560 0.000000 3.242332 3.347392 2.481298 1.664136 4.776587 4.196498 6.293954 6.688641 1.017059 0.000000 4.983235 4.239855 5.492305 6.364332 3.444437 9.167411 0.966185 1.530330 7.158692 7.031913 0.000000 3.760784 3.696110 3.353392 1.667369 4.491474 4.734711 6.736798 7.088838 1.026347 1.645698 7.382864 0.000000 2.786221 1.806293 3.197611 3.418917 0.965686 6.795493 2.735492 3.218600 4.153178 4.194996 3.222994 4.222535 0.000000 3.307932 2.379082 3.722747 4.151581 1.558719 7.455121 1.751339 2.285997 4.938871 4.909741 2.279649 5.119702 0.985929 0.000000 4.092500 3.412049 3.831774 1.519362 3.217924 6.949216 4.534347 4.568857 2.548272 3.025324 5.330931 3.041231 2.709890 3.240116 0.000000 3.483953 2.669611 3.430933 2.048399 2.272450 6.831302 3.739425 3.889657 2.999478 3.303556 4.472171 3.310952 1.724521 2.299231 0.988699 0.000000 3.896326 4.673989 3.435994 4.882236 6.641228 0.965296 8.354566 9.025438 4.077245 3.401432 8.855628 3.811070 6.258878 6.989171 6.188459 6.136991 0.000000 3.373197 4.121835 3.129275 4.684632 5.963379 1.547655 7.894020 8.590074 3.981731 3.418877 8.327388 3.539512 5.686545 6.456621 5.898245 5.732217 0.981641 0.000000 2.842440 3.328340 1.899963 3.077580 5.347367 3.229473 6.401786 6.942157 2.581907 1.566945 7.091371 3.009125 4.661934 5.227576 4.166868 4.218076 2.707714 2.938127 0.000000 3.617208 4.082484 2.649929 3.613873 6.095365 3.623879 6.793441 7.287967 3.144462 2.165617 7.533176 3.742622 5.333239 5.793708 4.630902 4.783992 3.238322 3.676164 0.965542 0.000000 3.090714 3.750952 2.296195 3.695603 5.823318 2.272243 7.129488 7.728925 3.016718 2.092432 7.749187 3.167415 5.243882 5.879593 4.914362 4.929251 1.732665 2.106667 0.990549 1.573828 0.000000 2.708009 3.211262 2.949273 4.380200 4.598804 3.250125 6.936210 7.639440 3.979430 3.696232 7.247721 3.317608 4.555688 5.384912 5.295720 4.915049 2.762797 1.804003 3.664146 4.592583 3.222945 0.000000 1.730570 2.272580 2.112013 4.015308 3.914176 3.481211 6.012615 6.744602 3.784563 3.400481 6.335849 3.319201 3.760289 4.523977 4.759626 4.275003 3.053760 2.217961 3.246171 4.176173 3.021181 0.990774 0.000000 3.224250 3.690337 3.668197 5.219238 4.843021 3.778724 7.246821 7.989747 4.885622 4.645087 7.438192 4.171793 4.946328 5.735621 6.012942 5.537552 3.459438 2.480182 4.572972 5.489014 4.109028 0.964994 1.571076 0.000000 4.151317 4.148496 4.035176 3.037877 4.688680 4.785192 7.405554 7.826542 2.560598 3.008880 7.903594 1.534870 4.706661 5.682438 4.142904 4.191933 3.887969 3.351794 4.040896 4.887556 3.891026 2.717369 3.097639 3.355971 0.000000 4.929543 5.028858 4.736531 3.700689 5.652553 4.783485 8.352516 8.768377 3.044876 3.473329 8.861755 2.077684 5.665201 6.637417 4.922990 5.075117 3.874889 3.460745 4.448542 5.222154 4.151666 3.178616 3.745682 3.770843 0.965907 0.000000 3.540663 3.693844 3.538773 3.435867 4.529956 4.120228 7.204480 7.733899 2.963589 3.109747 7.636008 2.031406 4.544850 5.502551 4.498294 4.364034 3.307221 2.602386 3.785360 4.701024 3.506837 1.740269 2.233852 2.384954 0.987354 1.559501 0.000000 4.846179 4.115680 4.670330 2.067967 3.422999 7.640874 4.984031 4.899276 3.032426 3.716060 5.719646 3.355225 3.157652 3.695627 0.966031 1.558674 6.830516 6.491062 4.999993 5.491936 5.680069 5.763467 5.324235 6.424407 4.266899 5.010973 4.763168 0.000000 H19O9(1+) 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2674,-1.647,.0535;1.0446,-1.1179,-.223;-.1064,-1.1842,.8254;.1935,2.0311,.5615;2.5648,-.0849,-1.7146;-3.8395,-1.9915,.9573;4.8056,-1.1303,.285;5.4564,-.4292,.4209;-.8234,1.9279,.6809;-1.0064,1.0922,1.231;5.2358,-1.7515,-.3172;-1.2456,1.7831,-.2434;2.4735,-.1497,-.7555;3.3333,-.5001,-.4236;1.699,2.1702,.4115;2.0314,1.3559,-.0402;-3.539,-1.1134,.6918;-3.0748,-1.246,-.1629;-1.3092,-.2574,1.9673;-1.3828,-.1991,2.9283;-2.1758,-.5968,1.6283;-1.8903,-1.209,-1.5231;-1.0496,-1.4311,-1.0481;-1.9335,-1.7814,-2.2988;-1.8449,1.5059,-1.6289;-2.7468,1.8481,-1.6782;-1.924,.5233,-1.6853;1.9161,2.9042,-.1778; 0.9724132 0.4214014 0.3832483 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 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= 312 RedAO= T EigKep= 1.91D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 1.51431091e+00 -2.64853567e-01 -1.14053391e+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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 -0.000933295 -0.001084045 -0.001171743 0.002207621 -0.001039035 0.000342575 -0.001341213 0.002240517 0.003174588 -0.002044548 0.001837831 0.000456863 0.001161317 -0.000671065 -0.002632925 -0.003381591 -0.001480344 0.000647029 -0.001600906 0.000839545 0.000683095 0.003272714 0.000738054 0.001997416 0.001017135 0.000227014 -0.000281082 0.001521546 0.000672488 -0.000615286 -0.001340005 -0.003037156 -0.001063191 0.000544793 -0.000432696 0.002161438 -0.001023007 0.000839271 0.000261360 -0.000158585 0.000005390 0.000187228 0.001081611 0.000361425 0.001785720 -0.000795321 -0.002041128 -0.000488337 0.000301017 0.002845611 0.000835943 0.001632712 -0.001048959 -0.002868118 -0.000638698 -0.002323123 -0.000045111 -0.000229784 0.000747964 0.002380784 -0.000373612 -0.000390856 0.000090596 0.000015360 0.001207468 0.000759756 0.000022065 -0.000641836 -0.000186511 -0.000986993 -0.000631085 -0.002546539 0.001459721 0.000177240 -0.001256482 -0.000515625 0.002642438 -0.001073490 -0.001563666 -0.001192735 -0.000251241 0.002689239 0.000631808 -0.001284334 0.003381591 0.001455254 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.767124912701 -688.767175813119 -0.000050900418 -688.767176042793 -0.000000229674 -688.767176340159 -0.000000297366 -688.767176358399 -0.000000018240 -688.767176358677 -0.000000000278 -688.767176358930 -0.000000000252 -688.767176359 7 6.863512083343e+02 -2.802765873766e+03 8.337063644724e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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) PT19230.300S Tue Aug 1 12:34:54 2023 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.672810 0.412289 0.300285 0.540716 0.330414 0.324077 -0.646243 0.328426 -0.733709 0.506908 0.328186 0.506814 -0.793818 0.485232 -0.750626 0.458732 -0.732849 0.418350 -0.765752 0.350765 0.450142 -0.769679 0.408796 0.346929 -0.720834 0.320581 0.442795 0.325884 1.00000 -19.17500 -19.14206 -19.14143 -19.13806 -19.13787 -19.13588 -19.13353 -19.12952 -19.11857 -1.07999 -1.03525 -1.03352 -1.02996 -1.02670 -1.01695 -1.01581 -1.01140 -0.99981 -0.57737 -0.57393 -0.55659 -0.54848 -0.54634 -0.54405 -0.54260 -0.53972 -0.53427 -0.52730 -0.44784 -0.44117 -0.43049 -0.41532 -0.40947 -0.40215 -0.39873 -0.39106 -0.37734 -0.34628 -0.33961 -0.33822 -0.33718 -0.33425 -0.33204 -0.32841 -0.32155 0.00084 0.02283 0.04484 0.04761 0.05970 0.07074 0.08018 0.09486 0.10356 0.10911 0.11870 0.12211 0.12681 0.13950 0.14036 0.14266 0.15047 0.15484 0.16022 0.16451 0.16541 0.17740 0.18573 0.19229 0.19922 0.20599 0.21056 0.21583 0.22011 0.22069 0.23336 0.24063 0.24381 0.25376 0.25851 0.26268 0.26475 0.27163 0.27564 0.28069 0.28381 0.29153 0.29921 0.30951 0.31125 0.32543 0.33496 0.34268 0.36238 0.37207 0.39308 0.43170 0.45262 0.45881 0.47725 0.49032 0.50006 0.50455 0.51187 0.52373 0.52979 0.53991 0.54153 0.55538 0.57256 0.57874 0.59847 0.60553 0.61280 0.64667 0.65488 0.65919 0.68610 0.68882 0.89369 0.90697 0.91608 0.93377 0.94330 0.95487 0.98178 0.98775 0.99927 1.01031 1.01859 1.02515 1.02874 1.04282 1.04549 1.05033 1.06559 1.06709 1.07478 1.07878 1.08724 1.09508 1.10465 1.10849 1.12327 1.13179 1.16410 1.18666 1.21101 1.23410 1.24594 1.26158 1.26472 1.27353 1.28866 1.29744 1.31349 1.32150 1.32458 1.33174 1.35556 1.36648 1.37030 1.38951 1.40160 1.41172 1.42396 1.44132 1.46034 1.46713 1.47788 1.53059 1.53928 1.54652 1.57018 1.58507 1.59126 1.60841 1.61356 1.62447 1.63195 1.64841 1.67505 1.68948 1.71832 1.72345 1.75335 1.77155 1.78442 1.79897 1.83644 1.87343 1.89592 1.96795 2.00916 2.01232 2.02285 2.03075 2.04142 2.05652 2.08703 2.12011 2.21128 2.24008 2.24794 2.28320 2.29330 2.30588 2.34312 2.36536 2.39000 2.41212 2.44509 2.54228 2.55405 2.56073 2.56449 2.57313 2.60664 2.61296 2.65110 2.68876 2.69833 2.72027 2.73247 2.74369 2.76381 2.77023 2.77740 2.82583 2.87235 2.87775 3.06955 3.07715 3.08434 3.10282 3.10424 3.12006 3.12630 3.12887 3.14555 3.14949 3.15334 3.16333 3.16800 3.17988 3.19361 3.21738 3.27136 3.28412 3.28812 3.29353 3.30087 3.30261 3.31394 3.31996 3.33572 3.34902 3.51798 3.66503 3.67345 3.67895 3.69600 3.70287 3.71948 3.73176 3.75797 3.85542 3.86012 3.86743 3.90229 3.90757 3.91214 3.92374 3.93386 3.94586 3.95328 4.95720 4.96472 4.97893 4.99380 5.00987 5.02463 5.03768 5.04716 5.13298 5.36265 5.36643 5.37310 5.38781 5.41582 5.44550 5.46918 5.49102 5.59000 5.62526 5.64609 5.65179 5.66168 5.67016 5.67534 5.73215 5.74765 5.76861 49.85073 49.85884 49.87046 49.89063 49.89754 49.91726 49.92799 49.93055 49.96839 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.730521 0.416497 0.341569 0.543897 0.327450 0.328219 -0.653523 0.329607 -0.687582 0.495243 0.330182 0.495755 -0.785920 0.470520 -0.763680 0.460477 -0.723086 0.396696 -0.749368 0.365587 0.420467 -0.737876 0.387553 0.355696 -0.720613 0.326805 0.426693 0.333254 1.00000 1.28723193e+00 1.52311671e-01 -1.27884242e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2718 0.3871 -3.2505 4.6282 0.7652 -48.4374 -41.8120 6.1122 -11.8363 1.1171 30.5933 -18.6094 -11.9839 6.1122 -11.8363 1.1171 237.8489 13.5868 13.8835 -13.0409 -43.0161 -54.6494 -24.9680 -21.4396 -24.1027 13.8936 -727.9785 -665.8304 -334.9816 -125.1153 -117.5119 80.5380 -18.2843 -58.4453 36.2871 -289.8122 -367.2736 -192.9307 5.5763 -33.4316 31.3226 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7671764 4.39E-9 6.314E-6 7.0763697,3.9684791,-11.0448487,-19.8048319,2.5867994,0.1759279 C01 [X(H19O9)] 1.1861384 -1.0921422 -0.8461111 -0.000004850 0.000000837 0.000008286 -0.000008008 0.000003452 -0.000000312 -0.000001145 0.000004730 -0.000002125 0.000006149 -0.000003957 -0.000001330 -0.000006364 -0.000010141 -0.000001704 0.000004617 0.000010219 0.000006788 -0.000013098 -0.000008969 -0.000000780 -0.000011478 -0.000010497 -0.000001152 0.000009136 0.000001784 -0.000000227 0.000005675 -0.000002025 -0.000001112 -0.000016869 -0.000008674 -0.000002062 0.000008441 -0.000005663 0.000007712 -0.000005769 -0.000005390 -0.000002085 -0.000009404 -0.000004034 -0.000005071 -0.000003891 -0.000010538 -0.000001693 0.000002019 -0.000005656 0.000000854 0.000008799 0.000017162 -0.000003240 -0.000000092 0.000009963 0.000004194 0.000005950 0.000001957 -0.000000898 0.000005159 0.000007317 0.000001527 0.000003874 0.000005166 0.000003683 0.000005914 0.000007094 -0.000001453 -0.000001537 0.000010702 0.000000872 -0.000003317 0.000007948 0.000000913 0.000007875 0.000001626 -0.000001626 0.000007504 0.000000375 -0.000002862 0.000001361 -0.000002876 -0.000001258 0.000003349 -0.000011913 -0.000003839 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1082,-1.2941,.1284;-.1663,-1.563,.1006;-1.1547,-.5599,.7676;1.5021,1.2919,.6679;1.8713,-2.2858,-.8634;-4.13,1.6312,-.2077;2.0789,-4.1841,1.6795;2.9855,-4.1634,2.0129;.762,1.983,.4845;-.0939,1.6765,.9405;2.0068,-5.0286,1.2157;.5794,2.0026,-.5253;1.5671,-2.0656,.0263;1.7749,-2.8499,.5865;2.582,.2652,.9648;2.2724,-.6053,.6128;-3.2274,1.9394,-.3564;-2.8591,1.3409,-1.0418;-1.4494,1.1555,1.5293;-1.6503,1.4446,2.4283;-2.1778,1.4879,.9462;-1.8073,.2301,-1.9979;-1.5447,-.4263,-1.3038;-2.1038,-.2759,-2.7643;.2815,1.9679,-2.0306;-.0172,2.8353,-2.3329;-.4942,1.3648,-2.1276;3.3911,.4719,.4792; Gaussian 16 GINC-CIBELES2-001 LAMSABHI Optimization basicity/ CONF128 water EM64L-G16RevC.01 78 C1[X(H19O9)] 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1082,-1.2941,.1284;-.1663,-1.563,.1006;-1.1547,-.5599,.7676;1.5021,1.2919,.6679;1.8713,-2.2858,-.8634;-4.13,1.6312,-.2077;2.0789,-4.1841,1.6795;2.9855,-4.1634,2.0129;.762,1.9829,.4845;-.0939,1.6765,.9405;2.0068,-5.0286,1.2157;.5794,2.0026,-.5253;1.5671,-2.0656,.0263;1.7749,-2.8499,.5865;2.582,.2652,.9648;2.2724,-.6053,.6128;-3.2274,1.9394,-.3564;-2.8591,1.3409,-1.0418;-1.4494,1.1555,1.5293;-1.6503,1.4446,2.4283;-2.1778,1.4879,.9462;-1.8073,.2301,-1.9979;-1.5447,-.4263,-1.3038;-2.1038,-.2759,-2.7643;.2815,1.9679,-2.0306;-.0172,2.8353,-2.3329;-.4942,1.3648,-2.1276;3.3911,.4719,.4792; Optimization basicity/ CONF128 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/water/CONF128/opt-b3lyp.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 1 1 1 2 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 23 13 9 15 13 17 8 11 14 10 12 19 25 14 16 16 28 18 21 22 20 21 23 24 27 26 27 0.98 0.9745 1.7306 1.8063 1.029 1.5194 0.9657 0.9653 0.9662 0.9662 1.7513 1.0171 1.0263 1.5669 1.5349 0.9859 1.7245 0.9887 0.966 0.9816 1.7327 1.804 0.9655 0.9905 0.9908 0.965 1.7403 0.9659 0.9874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 4 4 10 2 2 2 5 5 14 4 4 16 6 6 18 10 10 20 18 18 18 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 23 23 11 14 14 10 12 12 5 14 16 14 16 16 16 28 28 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 105.734 110.8887 98.8008 104.7337 111.2217 110.6974 108.843 108.4313 107.2911 113.8065 113.5883 98.2147 106.0041 112.1821 113.2152 107.6304 110.6413 105.7565 105.2918 111.5588 97.9808 115.4921 107.6606 107.1321 101.0197 124.3724 94.4709 106.8861 106.509 120.9682 110.2852 105.2243 105.9517 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 1 9 9 9 7 13 17 17 1 22 1 9 9 9 7 13 17 17 1 22 2 4 10 12 14 16 18 21 23 27 2 4 10 12 14 16 18 21 23 27 13 15 19 25 13 15 22 19 22 25 13 15 19 25 13 15 22 19 22 25 9 1 2 1 20 6 3 1 4 5 9 1 2 1 20 6 3 1 4 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.3102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.6313 177.1272 177.4478 175.7192 174.2978 167.188 170.5671 172.6372 174.3737 180.7051 181.0614 183.8476 180.304 179.5333 178.4795 188.878 170.9723 189.7459 188.7284 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 3 3 3 23 23 23 2 2 2 3 3 3 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 10 10 2 2 5 5 14 14 6 6 18 18 6 6 6 21 21 21 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 13 13 13 13 13 13 22 22 22 22 22 22 13 13 13 13 13 13 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 5 14 16 5 14 16 18 24 27 18 24 27 2 5 16 2 5 16 16 28 16 28 20 21 20 21 26 27 26 27 4 28 4 28 4 28 10 20 10 20 23 24 27 23 24 27 12 26 12 26 12 26 -140.5432 98.1561 -21.8277 -34.3628 -155.6635 84.3527 -140.7307 88.2273 -45.013 -31.6704 -162.7124 64.0474 -149.4801 84.0786 -40.4298 93.5468 -32.8944 -157.4029 59.1595 174.4745 -57.2362 58.0787 92.3146 -147.7533 -151.804 -31.8719 -150.2414 96.0135 93.1732 -20.5719 -22.7969 -140.9488 96.4372 -21.7147 -142.0393 99.8088 174.5788 -59.4586 65.9578 -168.0796 -82.4867 36.7963 170.6271 30.2189 149.5018 -76.6673 64.1762 -51.2043 -38.0038 -153.3843 -159.3398 85.2796 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00042 0.00071 0.00117 0.00146 0.00194 0.00241 0.00282 0.00313 0.00322 0.00332 0.00412 0.00496 0.00512 0.00586 0.00647 0.00674 0.00788 0.00882 0.00960 0.01041 0.01088 0.01240 0.01247 0.01299 0.01350 0.01368 0.01385 0.01457 0.01572 0.01589 0.01702 0.01741 0.01758 0.01794 0.01914 0.01968 0.02019 0.02150 0.02276 0.02305 0.02402 0.02792 0.02965 0.03235 0.03288 0.03692 0.04345 0.04577 0.04912 0.05981 0.06166 0.06317 0.06498 0.06680 0.06995 0.07899 0.08069 0.16948 0.33406 0.34412 0.35825 0.42545 0.43001 0.43537 0.44364 0.45571 0.46025 0.46850 0.47482 0.52272 0.52412 0.52419 0.52545 0.52563 0.52607 0.52612 0.52746 Angle between quadratic step and forces= 72.58 degrees. 1 2 3 0.00260588 0.00000643 0.00000000 0.00000514 0.00000070 0.00000070 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 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 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 1.85190 1.84156 3.27030 3.41340 1.94458 2.87118 1.82488 1.82415 1.82586 1.82583 3.30955 1.92196 1.93951 2.96110 2.90048 1.86314 3.25887 1.86837 1.82553 1.85503 3.27426 3.40907 1.82461 1.87187 1.87229 1.82357 3.28863 1.82530 1.86583 1.84541 1.93537 1.72440 1.82795 1.94118 1.93203 1.89967 1.89248 1.87258 1.98630 1.98249 1.71417 1.85012 1.95795 1.97598 1.87850 1.93105 1.84580 1.83769 1.94707 1.71009 2.01572 1.87903 1.86981 1.76313 2.17071 1.64883 1.86551 1.85893 2.11129 1.92484 1.83651 1.84921 3.14701 3.13516 3.09145 3.09705 3.06688 3.04207 2.91798 2.97696 3.01309 3.04340 3.15390 3.16012 3.20875 3.14690 3.13345 3.11505 3.29654 2.98403 3.31169 3.29393 -2.45294 1.71315 -0.38096 -0.59974 -2.71684 1.47223 -2.45621 1.53986 -0.78562 -0.55275 -2.83987 1.11784 -2.60892 1.46745 -0.70563 1.63270 -0.57412 -2.74720 1.03253 3.04515 -0.99896 1.01366 1.61119 -2.57878 -2.64948 -0.55627 -2.62221 1.67575 1.62618 -0.35905 -0.39788 -2.46002 1.68315 -0.37899 -2.47905 1.74199 3.04697 -1.03775 1.15118 -2.93354 -1.43966 0.64222 2.97801 0.52742 2.60930 -1.33810 1.12009 -0.89368 -0.66329 -2.67706 -2.78100 1.48841 0.00000 -0.00000 0.00000 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 -0.00001 -0.00002 0.00019 0.00017 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00030 0.00000 -0.00005 -0.00005 0.00016 -0.00002 0.00021 -0.00003 0.00000 0.00000 0.00060 0.00028 0.00000 -0.00002 -0.00000 0.00001 -0.00035 -0.00000 0.00004 0.00003 0.00008 -0.00003 0.00000 0.00014 0.00010 -0.00002 -0.00015 0.00009 0.00037 -0.00018 -0.00087 -0.00001 0.00031 0.00039 0.00036 -0.00007 -0.00002 -0.00024 -0.00257 -0.00055 -0.00007 0.00154 -0.00005 -0.00128 -0.00137 0.00368 -0.00011 -0.00046 -0.00053 0.00045 -0.00033 0.00003 0.00026 0.00007 -0.00005 -0.00015 -0.00007 0.00005 0.00021 -0.00016 0.00041 -0.00022 -0.00014 -0.00011 -0.00086 0.00032 0.00015 0.00023 -0.00070 0.00136 0.00015 0.00021 -0.00021 -0.00028 -0.00016 -0.00010 -0.00017 -0.00004 -0.00281 -0.00026 0.00070 -0.00272 -0.00016 0.00080 0.00076 0.00047 -0.00022 0.00058 0.00029 -0.00040 0.00015 0.00028 0.00013 0.00025 -0.00027 0.00090 -0.00034 0.00083 0.00088 0.00075 0.00101 0.00087 -0.00014 -0.00023 -0.00009 -0.00017 0.00040 0.00031 -0.00520 -0.00384 -0.00394 -0.00258 0.00659 0.00418 0.00657 0.00339 0.00099 0.00338 -0.00181 -0.00219 -0.00134 -0.00172 -0.00035 -0.00073 -0.00001 -0.00002 0.00019 0.00017 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00030 0.00000 -0.00005 -0.00005 0.00016 -0.00002 0.00021 -0.00003 0.00000 0.00000 0.00060 0.00028 0.00000 -0.00002 -0.00000 0.00001 -0.00035 -0.00000 0.00004 0.00003 0.00008 -0.00003 0.00000 0.00014 0.00010 -0.00002 -0.00015 0.00009 0.00037 -0.00018 -0.00087 -0.00001 0.00031 0.00039 0.00036 -0.00007 -0.00002 -0.00024 -0.00257 -0.00055 -0.00007 0.00154 -0.00005 -0.00128 -0.00137 0.00369 -0.00011 -0.00045 -0.00053 0.00045 -0.00033 0.00003 0.00026 0.00007 -0.00005 -0.00015 -0.00007 0.00005 0.00021 -0.00016 0.00041 -0.00022 -0.00014 -0.00011 -0.00086 0.00032 0.00015 0.00023 -0.00070 0.00136 0.00015 0.00021 -0.00021 -0.00028 -0.00016 -0.00010 -0.00017 -0.00004 -0.00281 -0.00026 0.00070 -0.00272 -0.00016 0.00080 0.00076 0.00047 -0.00022 0.00058 0.00029 -0.00040 0.00015 0.00028 0.00013 0.00025 -0.00027 0.00090 -0.00034 0.00083 0.00088 0.00075 0.00101 0.00087 -0.00014 -0.00023 -0.00009 -0.00017 0.00040 0.00031 -0.00520 -0.00384 -0.00394 -0.00258 0.00658 0.00418 0.00657 0.00339 0.00099 0.00338 -0.00182 -0.00219 -0.00134 -0.00172 -0.00035 -0.00073 1.85189 1.84154 3.27049 3.41357 1.94459 2.87117 1.82488 1.82417 1.82586 1.82583 3.30985 1.92197 1.93947 2.96104 2.90064 1.86311 3.25908 1.86834 1.82554 1.85504 3.27486 3.40936 1.82461 1.87184 1.87229 1.82359 3.28828 1.82530 1.86587 1.84543 1.93545 1.72437 1.82795 1.94133 1.93213 1.89965 1.89233 1.87267 1.98667 1.98231 1.71330 1.85011 1.95825 1.97637 1.87886 1.93098 1.84578 1.83745 1.94449 1.70954 2.01565 1.88057 1.86976 1.76184 2.16934 1.65251 1.86540 1.85848 2.11077 1.92529 1.83618 1.84924 3.14727 3.13522 3.09140 3.09690 3.06681 3.04212 2.91819 2.97680 3.01350 3.04317 3.15376 3.16001 3.20789 3.14722 3.13360 3.11528 3.29584 2.98539 3.31184 3.29415 -2.45315 1.71286 -0.38112 -0.59984 -2.71701 1.47219 -2.45903 1.53960 -0.78492 -0.55547 -2.84003 1.11863 -2.60816 1.46792 -0.70585 1.63328 -0.57382 -2.74760 1.03268 3.04543 -0.99883 1.01391 1.61092 -2.57788 -2.64982 -0.55544 -2.62132 1.67650 1.62718 -0.35818 -0.39802 -2.46025 1.68306 -0.37917 -2.47866 1.74230 3.04178 -1.04159 1.14724 -2.93613 -1.43308 0.64640 2.98457 0.53081 2.61029 -1.33472 1.11827 -0.89588 -0.66463 -2.67878 -2.78136 1.48768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.019033 0.002605 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.794539e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 593.9531308349 28 28 28 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=141 Grimme-D3(BJ) -0.0243625382 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.979985 0.000000 0.974510 1.558198 0.000000 3.713802 3.354992 3.240044 0.000000 3.293134 2.367155 3.846468 3.909145 0.000000 4.219234 5.099978 3.821661 5.709846 7.196466 0.000000 4.573369 3.795215 4.941894 5.598486 3.180035 8.713824 0.000000 5.342584 4.511409 5.628280 5.811270 3.611077 9.441438 0.966205 0.000000 3.789911 3.685486 3.196888 1.029027 4.611885 4.953216 6.418323 6.712560 0.000000 3.242332 3.347392 2.481298 1.664136 4.776587 4.196498 6.293954 6.688641 1.017059 0.000000 4.983235 4.239855 5.492305 6.364332 3.444437 9.167411 0.966185 1.530330 7.158692 7.031913 0.000000 3.760784 3.696110 3.353392 1.667369 4.491474 4.734711 6.736798 7.088838 1.026347 1.645698 7.382864 0.000000 2.786221 1.806293 3.197611 3.418917 0.965686 6.795493 2.735492 3.218600 4.153178 4.194996 3.222994 4.222535 0.000000 3.307932 2.379082 3.722747 4.151581 1.558719 7.455121 1.751339 2.285997 4.938871 4.909741 2.279649 5.119702 0.985929 0.000000 4.092500 3.412049 3.831774 1.519362 3.217924 6.949216 4.534347 4.568857 2.548272 3.025324 5.330931 3.041231 2.709890 3.240116 0.000000 3.483953 2.669611 3.430933 2.048399 2.272450 6.831302 3.739425 3.889657 2.999478 3.303556 4.472171 3.310952 1.724521 2.299231 0.988699 0.000000 3.896326 4.673989 3.435994 4.882236 6.641228 0.965296 8.354566 9.025438 4.077245 3.401432 8.855628 3.811070 6.258878 6.989171 6.188459 6.136991 0.000000 3.373197 4.121835 3.129275 4.684632 5.963379 1.547655 7.894020 8.590074 3.981731 3.418877 8.327388 3.539512 5.686545 6.456621 5.898245 5.732217 0.981641 0.000000 2.842440 3.328340 1.899963 3.077580 5.347367 3.229473 6.401786 6.942157 2.581907 1.566945 7.091371 3.009125 4.661934 5.227576 4.166868 4.218076 2.707714 2.938127 0.000000 3.617208 4.082484 2.649929 3.613873 6.095365 3.623879 6.793441 7.287967 3.144462 2.165617 7.533176 3.742622 5.333239 5.793708 4.630902 4.783992 3.238322 3.676164 0.965542 0.000000 3.090714 3.750952 2.296195 3.695603 5.823318 2.272243 7.129488 7.728925 3.016718 2.092432 7.749187 3.167415 5.243882 5.879593 4.914362 4.929251 1.732665 2.106667 0.990549 1.573828 0.000000 2.708009 3.211262 2.949273 4.380200 4.598804 3.250125 6.936210 7.639440 3.979430 3.696232 7.247721 3.317608 4.555688 5.384912 5.295720 4.915049 2.762797 1.804003 3.664146 4.592583 3.222945 0.000000 1.730570 2.272580 2.112013 4.015308 3.914176 3.481211 6.012615 6.744602 3.784563 3.400481 6.335849 3.319201 3.760289 4.523977 4.759626 4.275003 3.053760 2.217961 3.246171 4.176173 3.021181 0.990774 0.000000 3.224250 3.690337 3.668197 5.219238 4.843021 3.778724 7.246821 7.989747 4.885622 4.645087 7.438192 4.171793 4.946328 5.735621 6.012942 5.537552 3.459438 2.480182 4.572972 5.489014 4.109028 0.964994 1.571076 0.000000 4.151317 4.148496 4.035176 3.037877 4.688680 4.785192 7.405554 7.826542 2.560598 3.008880 7.903594 1.534870 4.706661 5.682438 4.142904 4.191933 3.887969 3.351794 4.040896 4.887556 3.891026 2.717369 3.097639 3.355971 0.000000 4.929543 5.028858 4.736531 3.700689 5.652553 4.783485 8.352516 8.768377 3.044876 3.473329 8.861755 2.077684 5.665201 6.637417 4.922990 5.075117 3.874889 3.460745 4.448542 5.222154 4.151666 3.178616 3.745682 3.770843 0.965907 0.000000 3.540663 3.693844 3.538773 3.435867 4.529956 4.120228 7.204480 7.733899 2.963589 3.109747 7.636008 2.031406 4.544850 5.502551 4.498294 4.364034 3.307221 2.602386 3.785360 4.701024 3.506837 1.740269 2.233852 2.384954 0.987354 1.559501 0.000000 4.846179 4.115680 4.670330 2.067967 3.422999 7.640874 4.984031 4.899276 3.032426 3.716060 5.719646 3.355225 3.157652 3.695627 0.966031 1.558674 6.830516 6.491062 4.999993 5.491936 5.680069 5.763467 5.324235 6.424407 4.266899 5.010973 4.763168 0.000000 H19O9(1+) 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2674,-1.647,.0535;1.0446,-1.1179,-.223;-.1064,-1.1842,.8254;.1935,2.0311,.5615;2.5648,-.0849,-1.7146;-3.8395,-1.9915,.9573;4.8056,-1.1303,.285;5.4564,-.4292,.4209;-.8234,1.9279,.6809;-1.0064,1.0922,1.231;5.2358,-1.7515,-.3172;-1.2456,1.7831,-.2434;2.4735,-.1497,-.7555;3.3333,-.5001,-.4236;1.699,2.1702,.4115;2.0314,1.3559,-.0402;-3.539,-1.1134,.6918;-3.0748,-1.246,-.1629;-1.3092,-.2574,1.9673;-1.3828,-.1991,2.9283;-2.1758,-.5968,1.6283;-1.8903,-1.209,-1.5231;-1.0496,-1.4311,-1.0481;-1.9335,-1.7814,-2.2988;-1.8449,1.5059,-1.6289;-2.7468,1.8481,-1.6782;-1.924,.5233,-1.6853;1.9161,2.9042,-.1778; 0.9724132 0.4214014 0.3832483 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= 312 RedAO= T EigKep= 1.91D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.767176358915 -688.767176359 1 6.863511822019e+02 -2.802765869639e+03 8.337063864774e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.69D+01 9.92D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.05D+00 1.21D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.04D-02 1.15D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.81D-05 4.99D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.06D-08 1.83D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.87D-11 4.84D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.61D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 472 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.070 1.409 92.967 1.450 -0.291 94.336 91.219 1.345 87.110 0.630 0.415 88.921 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4292.100S Tue Aug 1 12:43:52 2023 -19.17500 -19.14206 -19.14143 -19.13806 -19.13787 -19.13588 -19.13353 -19.12952 -19.11857 -1.07999 -1.03525 -1.03352 -1.02996 -1.02670 -1.01695 -1.01581 -1.01140 -0.99981 -0.57737 -0.57393 -0.55659 -0.54848 -0.54634 -0.54405 -0.54260 -0.53972 -0.53427 -0.52730 -0.44784 -0.44117 -0.43049 -0.41532 -0.40947 -0.40215 -0.39873 -0.39106 -0.37734 -0.34628 -0.33961 -0.33822 -0.33718 -0.33425 -0.33204 -0.32841 -0.32155 0.00084 0.02283 0.04484 0.04761 0.05970 0.07074 0.08018 0.09486 0.10356 0.10911 0.11870 0.12211 0.12681 0.13950 0.14036 0.14266 0.15047 0.15484 0.16022 0.16451 0.16541 0.17740 0.18573 0.19229 0.19922 0.20599 0.21056 0.21583 0.22011 0.22069 0.23336 0.24063 0.24381 0.25376 0.25851 0.26268 0.26475 0.27163 0.27564 0.28069 0.28381 0.29153 0.29921 0.30951 0.31125 0.32543 0.33496 0.34268 0.36238 0.37207 0.39308 0.43170 0.45262 0.45881 0.47725 0.49032 0.50006 0.50455 0.51187 0.52373 0.52979 0.53991 0.54153 0.55538 0.57256 0.57874 0.59847 0.60553 0.61280 0.64667 0.65488 0.65919 0.68610 0.68882 0.89369 0.90697 0.91608 0.93377 0.94330 0.95487 0.98178 0.98775 0.99927 1.01031 1.01859 1.02515 1.02874 1.04282 1.04549 1.05033 1.06559 1.06709 1.07478 1.07878 1.08724 1.09508 1.10465 1.10849 1.12327 1.13179 1.16410 1.18666 1.21101 1.23410 1.24594 1.26158 1.26472 1.27353 1.28866 1.29744 1.31349 1.32150 1.32458 1.33174 1.35556 1.36648 1.37030 1.38951 1.40160 1.41172 1.42396 1.44132 1.46034 1.46713 1.47788 1.53059 1.53928 1.54652 1.57018 1.58507 1.59126 1.60841 1.61356 1.62447 1.63195 1.64841 1.67505 1.68948 1.71832 1.72345 1.75335 1.77155 1.78442 1.79897 1.83644 1.87343 1.89592 1.96795 2.00916 2.01232 2.02285 2.03075 2.04142 2.05652 2.08703 2.12011 2.21128 2.24008 2.24794 2.28320 2.29330 2.30588 2.34312 2.36536 2.39000 2.41212 2.44509 2.54228 2.55405 2.56073 2.56449 2.57313 2.60664 2.61296 2.65110 2.68876 2.69833 2.72027 2.73247 2.74369 2.76381 2.77023 2.77740 2.82583 2.87235 2.87775 3.06955 3.07715 3.08434 3.10282 3.10424 3.12006 3.12630 3.12887 3.14555 3.14949 3.15334 3.16333 3.16800 3.17988 3.19361 3.21739 3.27136 3.28412 3.28812 3.29353 3.30087 3.30261 3.31394 3.31996 3.33572 3.34902 3.51798 3.66503 3.67345 3.67895 3.69600 3.70287 3.71948 3.73176 3.75797 3.85542 3.86012 3.86743 3.90229 3.90757 3.91214 3.92374 3.93386 3.94586 3.95328 4.95720 4.96472 4.97893 4.99380 5.00987 5.02463 5.03768 5.04716 5.13299 5.36265 5.36643 5.37310 5.38781 5.41582 5.44550 5.46918 5.49102 5.59000 5.62526 5.64609 5.65179 5.66168 5.67016 5.67534 5.73215 5.74765 5.76861 49.85073 49.85884 49.87046 49.89063 49.89754 49.91726 49.92799 49.93055 49.96839 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.730520 0.416497 0.341569 0.543897 0.327450 0.328219 -0.653522 0.329607 -0.687582 0.495243 0.330182 0.495755 -0.785920 0.470520 -0.763680 0.460477 -0.723085 0.396696 -0.749368 0.365587 0.420467 -0.737876 0.387553 0.355696 -0.720612 0.326805 0.426693 0.333254 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.027546 0.006267 0.847313 0.012050 0.030051 0.001829 0.036686 0.005373 0.032886 1.00000 1.28723149e+00 1.52312000e-01 -1.27884193e+00 9.90702693e+01 1.40862292e+00 9.29665052e+01 1.45047003e+00 -2.91047075e-01 9.43355302e+01 -7.8656 -0.0007 -0.0005 -0.0003 10.1414 15.0340 20.5195 24.6836 32.3994 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6948 23.3092 32.3224 32.9470 48.0380 62.9857 74.1880 83.9896 91.9528 108.9964 169.2527 188.2629 197.1839 200.3674 205.6344 223.5146 224.3297 240.3529 250.8662 268.5439 279.2741 284.2400 294.6278 302.0758 306.3244 308.0363 317.9330 333.1801 355.0965 375.8482 378.4126 452.5178 475.1039 478.8358 525.8144 537.5773 545.4151 648.3083 680.3427 727.0387 749.6849 773.4011 804.5954 826.8825 866.5843 905.5138 942.0620 1018.2561 1336.2092 1594.6985 1597.0142 1604.0554 1614.1455 1614.8526 1623.0453 1628.8937 1635.1081 1728.2895 1744.8689 2513.9255 2625.6134 2843.0745 3258.0992 3281.0333 3309.8170 3359.0296 3381.4542 3474.7947 3504.6639 3625.8083 3777.0162 3818.3439 3819.3486 3824.9130 3825.8030 3827.3582 3832.2390 3855.5341 4.8630 4.9394 5.4509 5.4165 5.7161 5.5030 4.8626 6.0325 7.3560 6.1585 4.5482 4.3747 3.0182 1.8814 1.6140 4.1856 3.6181 1.2873 4.2716 3.4691 1.1656 1.6988 2.1864 3.6638 1.2556 1.7674 1.2414 1.7493 1.2379 1.1840 1.1298 1.0844 1.0876 1.0914 1.0867 1.0588 1.0751 1.0531 1.0500 1.0439 1.0393 1.0482 1.0482 1.0383 1.0343 1.0368 1.0427 1.0380 1.0897 1.0770 1.0814 1.0759 1.0741 1.0744 1.0700 1.0691 1.0674 1.0398 1.0368 1.1237 1.1000 1.0417 1.0668 1.0672 1.0662 1.0656 1.0654 1.0629 1.0605 1.0721 1.0460 1.0663 1.0668 1.0670 1.0667 1.0675 1.0671 1.0820 0.0010 0.0016 0.0034 0.0035 0.0078 0.0129 0.0158 0.0251 0.0366 0.0431 0.0768 0.0914 0.0691 0.0445 0.0402 0.1232 0.1073 0.0438 0.1584 0.1474 0.0536 0.0809 0.1118 0.1970 0.0694 0.0988 0.0739 0.1144 0.0920 0.0985 0.0953 0.1308 0.1446 0.1474 0.1770 0.1803 0.1884 0.2608 0.2863 0.3251 0.3441 0.3694 0.3998 0.4183 0.4576 0.5009 0.5452 0.6341 1.1463 1.6137 1.6250 1.6311 1.6489 1.6508 1.6607 1.6713 1.6814 1.8299 1.8597 4.1842 4.4677 4.9608 6.6722 6.7690 6.8819 7.0840 7.1772 7.5612 7.6744 8.3044 8.7915 9.1598 9.1684 9.1971 9.1986 9.2132 9.2332 9.4762 9.7999 5.5851 3.9443 1.2088 1.2795 6.4240 7.8409 0.5517 3.8941 1.5351 22.2596 23.2344 2.2558 48.6422 48.1083 68.6428 60.3775 168.8846 43.8460 81.9856 315.3659 142.9130 91.7272 36.5097 32.1942 106.2761 44.6320 144.2248 55.1564 359.5177 303.4191 132.7082 137.4878 82.2201 322.8870 178.9564 228.2591 243.6815 318.1177 171.8283 228.4844 49.3069 115.5134 140.2953 234.9221 29.6751 180.2377 213.5345 479.9980 361.1881 127.8526 11.6471 230.5547 119.9195 18.3632 24.7960 38.1762 33.0014 28.6049 3916.7335 2813.8447 1438.4525 862.6226 1934.2712 1672.5628 1290.2443 828.1471 817.6139 643.9789 762.1357 57.0450 124.1705 149.9886 162.0476 89.3720 208.0361 132.6248 183.6890 0.01 -0.10 0.09 -0.01 -0.07 0.09 -0.03 -0.08 0.07 -0.00 -0.03 0.06 -0.14 0.01 0.03 -0.40 0.42 -0.13 0.09 0.14 -0.18 0.05 0.20 -0.25 -0.00 -0.05 0.04 -0.00 -0.05 0.04 0.08 0.16 -0.20 0.03 -0.07 0.03 -0.06 -0.01 0.03 -0.02 0.04 -0.04 -0.00 -0.03 0.10 -0.02 -0.02 0.07 -0.09 0.31 -0.12 -0.05 0.15 -0.07 -0.05 -0.05 0.02 -0.08 -0.06 0.02 -0.07 0.05 -0.02 0.06 -0.12 0.01 0.03 -0.13 0.05 0.06 -0.14 0.03 0.07 -0.11 0.01 0.08 -0.11 -0.03 0.08 -0.11 0.01 0.01 -0.01 0.12 -0.04 0.07 0.08 -0.05 0.07 0.06 -0.05 0.09 0.06 -0.01 0.04 0.06 -0.13 0.13 0.02 0.18 -0.25 0.08 -0.02 -0.07 -0.20 0.00 -0.10 -0.19 -0.02 0.04 -0.04 -0.07 0.06 -0.03 -0.07 -0.04 -0.27 0.08 0.01 -0.08 -0.06 0.08 0.03 -0.05 0.03 -0.06 0.00 0.02 0.19 -0.00 0.04 0.14 -0.01 -0.19 0.05 -0.00 -0.12 0.04 -0.09 0.10 0.02 -0.11 0.13 0.02 -0.07 0.02 0.02 -0.02 -0.02 0.04 -0.03 -0.01 0.05 -0.01 -0.05 0.06 0.26 -0.03 -0.15 0.32 0.08 -0.35 0.15 -0.03 -0.09 0.07 0.06 0.27 -0.13 -0.02 -0.04 -0.07 -0.09 -0.00 -0.09 -0.01 -0.02 0.05 -0.08 -0.01 0.03 -0.20 0.02 0.06 -0.15 0.06 0.23 0.27 0.03 0.11 0.41 -0.13 0.04 -0.01 -0.02 -0.02 -0.00 -0.03 0.28 0.26 0.08 0.04 0.03 -0.02 0.03 -0.20 0.02 0.08 -0.07 0.04 0.06 -0.17 -0.02 0.02 -0.19 -0.01 -0.08 -0.10 0.07 -0.10 -0.01 0.04 -0.07 0.02 -0.01 -0.05 0.03 -0.01 -0.07 -0.01 0.01 -0.14 0.11 0.01 -0.14 0.08 -0.01 -0.17 0.12 0.00 0.06 0.10 -0.04 0.10 0.18 -0.08 -0.03 0.10 -0.03 0.09 -0.18 -0.02 -0.01 -0.05 -0.17 -0.04 -0.01 -0.19 0.03 -0.09 -0.13 0.07 -0.00 0.04 0.01 0.12 -0.10 -0.13 0.12 0.14 -0.19 0.13 0.16 -0.20 0.13 0.19 0.07 -0.06 0.01 0.10 -0.08 -0.01 -0.13 0.08 0.25 0.11 -0.07 -0.01 -0.07 0.09 -0.11 -0.10 0.09 -0.04 0.06 0.05 0.04 0.02 0.07 -0.03 -0.03 0.08 0.12 -0.10 0.02 0.10 0.13 -0.11 -0.04 0.21 -0.14 -0.03 0.08 -0.05 0.03 -0.17 -0.06 0.03 -0.13 -0.06 -0.04 -0.23 -0.05 0.03 0.22 -0.07 -0.05 0.28 0.08 -0.19 0.06 -0.06 -0.02 0.04 0.08 0.08 0.03 0.22 -0.16 0.06 0.20 -0.10 0.04 0.16 -0.13 -0.04 -0.04 -0.03 0.28 0.17 0.08 -0.24 0.14 0.11 0.20 -0.13 -0.00 0.25 -0.18 0.05 -0.05 -0.06 -0.07 -0.04 -0.05 -0.05 0.16 -0.10 -0.06 -0.04 -0.07 -0.07 0.24 0.10 0.07 0.21 0.03 0.07 -0.03 -0.01 0.11 0.06 0.03 0.12 -0.11 0.09 0.08 -0.14 -0.00 0.08 -0.01 -0.03 -0.03 0.04 -0.02 -0.02 -0.04 -0.01 0.02 -0.18 -0.09 0.04 -0.10 0.02 -0.05 -0.19 -0.11 0.06 -0.09 -0.09 -0.05 -0.07 -0.04 -0.04 -0.15 -0.09 -0.02 0.01 0.03 0.16 -0.06 -0.20 -0.06 -0.03 -0.19 0.04 -0.07 -0.25 -0.04 -0.05 0.11 -0.02 -0.10 -0.00 0.32 0.01 -0.01 0.04 0.11 -0.07 -0.06 0.13 -0.08 -0.10 -0.03 0.01 -0.00 0.04 -0.03 -0.04 0.02 -0.01 -0.20 -0.02 0.02 -0.01 -0.05 0.00 0.32 -0.03 -0.01 0.25 -0.06 0.25 -0.12 -0.03 0.16 0.07 -0.00 -0.00 0.05 -0.04 0.02 0.03 0.10 -0.08 -0.07 0.18 -0.12 -0.06 0.06 -0.05 -0.02 -0.07 0.05 -0.01 -0.07 -0.01 -0.04 -0.12 0.08 -0.02 0.06 0.05 -0.04 0.09 0.09 -0.12 0.02 0.05 -0.03 -0.19 0.11 -0.35 -0.04 -0.14 -0.06 -0.03 -0.14 -0.05 -0.03 -0.11 -0.07 0.05 0.09 -0.07 -0.08 0.07 0.09 0.17 0.01 0.12 -0.02 0.04 -0.01 -0.04 0.07 -0.05 0.04 0.11 -0.13 0.04 0.12 -0.11 -0.03 0.05 -0.02 0.03 0.07 -0.11 -0.08 -0.02 0.09 -0.06 -0.01 0.05 0.09 -0.05 0.26 0.05 -0.03 0.19 0.11 0.01 0.04 0.04 -0.03 0.01 0.12 0.13 -0.11 0.17 0.13 -0.11 0.11 0.10 -0.07 -0.03 -0.06 -0.07 -0.03 -0.08 -0.08 -0.05 -0.05 -0.07 -0.21 -0.04 -0.02 -0.26 -0.13 0.19 -0.12 -0.04 -0.00 0.32 0.01 0.42 -0.11 0.09 -0.03 -0.09 0.08 0.01 -0.13 0.09 -0.04 0.22 0.05 0.05 -0.04 -0.00 0.05 0.03 -0.12 0.00 0.00 0.02 -0.01 -0.01 0.04 -0.03 0.22 0.03 0.07 0.16 0.06 0.08 -0.01 0.03 -0.03 0.19 -0.01 0.09 -0.02 0.03 0.06 -0.03 0.01 0.05 0.23 0.17 -0.08 0.18 0.13 -0.04 -0.08 -0.11 -0.11 -0.09 -0.16 -0.10 -0.14 0.06 -0.02 -0.21 -0.02 -0.02 -0.11 0.08 -0.11 -0.09 -0.16 -0.10 -0.08 -0.11 -0.09 -0.01 -0.08 -0.16 -0.00 -0.13 0.22 -0.00 -0.11 0.34 -0.02 -0.12 0.15 0.10 0.11 -0.21 -0.21 0.16 -0.10 -0.13 0.07 -0.05 -0.12 0.12 -0.03 -0.10 -0.02 0.06 -0.03 -0.07 0.06 0.16 0.15 0.00 0.02 -0.00 0.01 -0.00 0.03 -0.04 -0.10 -0.02 0.08 -0.05 0.01 0.16 0.02 0.01 -0.01 -0.07 -0.10 0.09 -0.04 -0.08 0.06 -0.03 -0.06 0.07 -0.11 -0.04 -0.03 -0.11 -0.06 0.02 0.33 0.09 0.01 0.19 0.03 -0.06 0.08 0.07 0.25 -0.01 0.09 0.24 0.13 0.03 0.16 -0.05 -0.08 -0.29 -0.07 -0.03 -0.23 -0.02 -0.13 -0.26 0.09 -0.08 0.01 0.12 -0.02 -0.14 0.03 -0.07 -0.11 -0.14 -0.08 -0.08 0.06 -0.09 -0.08 0.05 -0.09 -0.12 0.03 -0.01 -0.14 -0.15 0.21 0.13 0.11 -0.03 -0.08 0.04 -0.00 0.11 0.07 -0.03 0.03 0.07 -0.04 0.04 -0.16 0.33 0.19 -0.13 0.28 0.13 0.08 -0.04 0.05 -0.11 0.24 0.18 0.06 -0.06 -0.09 0.05 -0.03 -0.05 -0.13 -0.08 -0.03 -0.16 -0.09 -0.02 -0.03 -0.01 -0.02 -0.05 -0.09 -0.02 0.03 0.12 -0.18 0.11 -0.09 -0.16 0.03 0.09 -0.16 -0.03 -0.12 0.03 -0.00 -0.14 -0.04 -0.02 0.01 -0.07 0.13 -0.06 0.16 0.16 -0.02 -0.16 0.11 -0.06 0.19 -0.05 -0.08 0.00 -0.02 0.28 -0.01 0.04 0.23 0.04 -0.03 0.26 0.00 0.02 0.02 -0.03 -0.12 -0.16 0.17 -0.10 0.01 -0.04 -0.13 0.05 -0.05 -0.17 0.12 -0.23 0.01 0.05 -0.02 0.04 0.04 -0.05 -0.18 0.04 -0.08 0.00 0.03 -0.02 -0.07 -0.12 0.18 -0.05 -0.12 0.16 -0.01 -0.09 -0.03 -0.03 -0.14 0.04 -0.02 -0.01 -0.02 0.01 -0.03 0.00 0.13 -0.12 -0.16 0.32 -0.31 -0.13 0.08 -0.09 -0.06 0.08 0.01 0.09 0.11 0.12 0.11 0.17 0.03 0.07 0.01 -0.05 0.02 0.01 -0.07 0.00 0.04 -0.06 0.06 0.04 -0.14 -0.08 -0.17 0.05 0.28 -0.19 0.03 0.21 -0.24 0.16 0.19 -0.02 0.07 -0.01 -0.05 -0.04 -0.16 -0.14 0.04 0.01 0.12 -0.05 0.05 0.13 -0.07 0.14 -0.01 0.03 -0.01 0.03 0.02 -0.05 0.19 -0.06 0.11 -0.01 0.03 -0.02 -0.02 0.04 -0.15 -0.02 0.04 -0.16 0.00 0.07 0.04 -0.01 0.11 -0.05 0.01 -0.01 0.03 -0.08 -0.05 -0.01 0.11 -0.13 -0.13 0.34 -0.38 -0.10 0.06 -0.11 -0.03 -0.05 -0.02 -0.10 -0.12 -0.03 0.01 0.07 -0.01 -0.12 -0.01 0.03 -0.01 -0.00 0.04 -0.01 -0.02 0.03 -0.04 0.05 0.13 0.14 0.03 -0.00 0.07 0.01 0.02 0.07 -0.01 0.02 0.04 0.07 -0.05 0.03 0.05 0.08 0.06 0.15 0.02 -0.07 -0.05 0.02 -0.03 -0.05 -0.04 0.24 0.05 -0.01 0.06 0.02 -0.03 0.02 -0.00 0.17 -0.15 0.04 0.07 0.09 0.04 0.05 0.06 0.05 0.06 0.06 -0.01 -0.08 -0.04 0.00 -0.09 -0.02 0.14 0.01 -0.10 0.16 -0.01 -0.10 -0.02 -0.01 -0.06 -0.07 -0.04 -0.06 -0.01 -0.01 -0.12 -0.14 -0.14 0.07 -0.10 -0.10 0.02 -0.37 -0.45 0.32 -0.03 0.15 -0.05 0.01 0.25 -0.08 -0.13 0.18 -0.07 -0.05 -0.09 -0.08 0.01 -0.02 0.04 0.01 -0.01 0.06 -0.02 -0.01 0.01 0.05 -0.02 -0.03 0.06 0.10 0.06 -0.10 0.01 0.10 -0.06 0.01 -0.05 -0.09 -0.09 0.64 0.04 0.02 -0.01 0.02 0.04 -0.00 0.12 0.41 -0.32 0.02 0.01 -0.00 0.05 0.06 0.06 0.07 0.10 0.06 -0.02 -0.10 -0.05 -0.00 -0.11 -0.03 -0.08 -0.00 0.08 -0.13 -0.03 0.06 0.02 0.01 0.01 0.07 -0.02 0.02 0.01 0.01 0.05 0.02 0.00 -0.11 -0.01 -0.01 -0.09 0.14 0.14 -0.23 0.01 -0.01 0.01 0.00 -0.03 0.02 0.03 -0.01 -0.00 0.01 -0.10 -0.04 -0.05 0.02 -0.05 -0.03 -0.01 -0.05 0.00 -0.00 -0.01 -0.04 0.02 0.00 -0.05 -0.06 -0.04 0.08 -0.02 -0.08 0.04 -0.03 -0.01 -0.09 -0.06 0.71 -0.03 -0.01 -0.02 -0.01 -0.01 -0.01 0.34 0.41 -0.25 -0.02 -0.03 -0.03 -0.05 -0.06 -0.04 -0.03 0.00 -0.04 0.02 0.05 0.02 -0.01 0.06 0.00 0.04 0.01 -0.05 0.09 0.05 -0.04 -0.00 0.00 -0.00 -0.03 0.02 -0.00 0.00 -0.00 -0.02 0.01 0.05 0.10 0.03 0.04 0.09 -0.05 -0.00 0.14 0.00 -0.05 0.01 0.00 -0.06 0.01 0.01 -0.06 0.04 0.02 0.06 0.03 0.11 0.05 -0.00 0.11 0.06 0.01 0.01 0.08 -0.07 -0.08 -0.07 0.11 -0.08 -0.20 -0.02 0.11 0.14 0.45 -0.01 -0.00 -0.01 -0.12 0.06 0.12 -0.05 -0.11 0.08 -0.09 -0.19 0.01 0.12 0.12 -0.04 -0.01 -0.01 0.07 -0.03 -0.12 -0.01 -0.02 -0.10 -0.02 0.05 0.09 0.03 0.02 0.09 0.04 0.10 0.07 0.21 -0.08 -0.10 0.15 -0.18 0.01 -0.19 -0.20 0.07 -0.20 -0.20 0.01 -0.21 0.05 -0.06 -0.09 0.06 -0.01 -0.09 0.18 0.04 -0.17 -0.01 0.07 -0.02 -0.01 0.06 -0.02 0.00 0.07 -0.04 -0.10 0.05 -0.08 0.12 0.05 -0.03 0.12 0.04 -0.05 0.14 0.04 -0.02 -0.02 0.09 0.03 -0.11 -0.23 -0.03 -0.49 0.01 -0.17 0.01 -0.02 0.00 -0.11 0.07 0.14 -0.01 0.06 0.03 0.02 0.06 0.02 0.16 0.13 -0.05 -0.01 0.09 0.03 -0.07 -0.14 -0.02 -0.06 -0.12 -0.03 0.03 0.10 0.05 -0.01 0.10 0.04 -0.15 -0.06 -0.02 -0.08 -0.11 0.03 0.10 0.00 0.14 0.13 0.06 0.14 0.12 -0.05 0.21 0.02 -0.15 -0.07 0.02 -0.07 -0.05 0.01 -0.30 0.04 -0.03 0.15 -0.07 -0.03 0.18 -0.09 -0.06 0.17 -0.11 0.04 0.09 0.04 -0.00 0.02 -0.00 -0.00 0.02 -0.00 -0.00 0.01 0.00 0.01 -0.00 0.01 -0.03 -0.01 -0.01 0.83 -0.23 0.19 0.02 -0.01 0.01 0.01 0.00 0.01 0.01 -0.01 0.02 0.04 -0.02 0.03 0.02 0.00 0.01 0.01 -0.02 0.04 -0.02 -0.00 -0.00 -0.02 0.00 -0.01 -0.02 -0.00 0.00 -0.02 0.00 -0.00 -0.10 0.04 -0.00 0.00 0.28 0.01 0.04 -0.01 0.00 0.02 -0.01 0.00 -0.00 0.12 -0.03 0.04 -0.01 -0.04 0.02 -0.03 -0.01 -0.11 -0.25 0.14 -0.01 0.00 -0.01 -0.02 -0.02 0.01 0.02 0.01 -0.07 -0.03 0.00 0.01 -0.15 0.01 -0.14 -0.15 0.02 -0.12 -0.10 -0.05 -0.08 0.17 -0.04 0.03 -0.13 0.27 0.00 -0.35 0.10 0.04 0.13 -0.04 0.06 0.20 -0.10 0.02 0.12 0.02 0.05 0.04 0.01 0.01 0.05 -0.09 0.05 0.11 0.09 0.08 -0.16 0.14 -0.01 -0.16 0.14 -0.03 -0.06 -0.10 -0.04 -0.07 -0.11 -0.05 -0.01 -0.01 0.09 0.03 -0.13 0.13 -0.06 0.01 -0.03 0.04 -0.04 -0.01 -0.08 -0.02 0.05 0.20 -0.10 0.06 0.19 -0.05 0.14 0.22 -0.22 0.15 -0.02 0.09 -0.08 -0.10 -0.09 0.14 0.13 0.08 -0.04 -0.11 -0.10 -0.07 -0.19 -0.05 -0.04 -0.13 -0.13 -0.01 -0.15 -0.03 -0.02 -0.09 0.04 0.04 0.35 0.04 0.00 -0.13 -0.03 -0.16 -0.12 0.05 -0.06 -0.08 0.01 -0.02 -0.07 0.04 0.03 -0.06 0.03 0.02 -0.13 0.02 -0.04 -0.04 0.03 0.01 0.23 -0.05 -0.02 0.22 -0.05 0.05 0.07 0.07 0.02 0.09 0.07 0.06 -0.02 -0.00 0.06 0.08 0.12 0.09 -0.04 -0.03 0.00 0.15 -0.16 0.02 -0.07 -0.05 0.11 0.14 -0.02 0.01 0.09 -0.06 0.09 -0.13 -0.46 0.34 -0.01 0.02 -0.03 -0.05 -0.08 0.00 0.09 0.02 -0.09 0.05 0.04 -0.03 0.00 0.01 -0.01 0.03 -0.02 0.03 0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.16 0.04 0.01 0.00 -0.00 0.00 -0.02 0.06 -0.07 0.36 -0.39 0.41 -0.00 -0.00 0.01 -0.00 -0.01 0.01 0.10 -0.43 0.52 -0.00 -0.00 0.01 -0.01 -0.02 0.02 0.09 0.07 -0.12 0.01 0.01 0.01 -0.00 -0.02 0.05 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.03 -0.04 -0.07 -0.08 -0.00 -0.00 -0.06 -0.04 -0.02 0.02 -0.03 0.06 0.02 -0.01 0.05 0.12 0.07 -0.00 0.19 0.04 0.30 -0.02 0.01 -0.01 -0.05 0.03 -0.03 0.02 -0.03 0.07 0.03 -0.07 0.05 -0.02 0.02 -0.02 0.01 0.03 0.10 0.06 -0.02 -0.02 0.05 -0.03 0.01 -0.01 0.03 0.02 0.00 0.01 0.05 -0.02 0.00 -0.06 -0.09 -0.21 -0.06 0.07 0.02 0.01 -0.10 0.13 -0.01 0.08 0.08 -0.10 -0.01 -0.06 0.08 0.01 0.03 0.10 0.48 0.50 -0.36 -0.03 0.02 -0.09 -0.04 -0.00 -0.14 -0.02 0.01 0.06 -0.10 -0.01 -0.06 0.01 0.01 0.04 -0.00 -0.01 -0.03 0.03 0.07 0.01 0.03 -0.09 0.14 0.06 0.28 0.01 -0.28 -0.02 -0.26 0.00 -0.01 0.00 -0.13 0.12 -0.05 0.03 -0.09 0.13 -0.01 -0.14 0.11 0.12 0.02 0.05 0.07 -0.06 0.15 -0.01 -0.01 -0.01 -0.01 -0.05 -0.05 -0.00 0.01 0.03 -0.03 -0.08 0.16 -0.03 -0.03 -0.01 -0.00 0.06 -0.01 0.07 0.13 -0.08 0.19 0.18 -0.07 0.07 0.03 0.04 -0.02 0.08 -0.04 -0.05 0.02 -0.01 -0.22 -0.16 0.16 -0.02 -0.07 -0.07 -0.07 -0.18 0.09 0.06 -0.08 -0.09 -0.34 -0.17 -0.33 -0.07 0.01 0.00 -0.06 -0.03 -0.04 0.03 0.01 0.04 -0.17 -0.12 -0.08 0.08 0.14 0.02 -0.08 0.02 0.05 0.00 0.01 0.01 0.08 -0.06 0.00 -0.11 -0.19 -0.12 -0.06 -0.22 -0.12 -0.10 0.01 -0.07 -0.13 -0.14 -0.18 -0.00 0.02 0.00 -0.01 0.05 0.03 0.00 -0.02 -0.00 0.01 -0.02 0.01 -0.05 -0.02 -0.03 -0.02 -0.10 0.00 0.11 0.12 -0.07 0.03 0.54 -0.10 0.10 0.09 -0.00 0.05 -0.08 0.01 0.03 -0.01 0.08 0.11 -0.15 0.06 0.08 0.11 0.22 0.18 0.35 0.04 -0.10 0.13 0.08 -0.00 -0.03 -0.02 0.00 -0.00 0.00 -0.02 0.01 -0.03 0.00 0.01 -0.01 0.04 0.01 -0.03 0.01 0.37 0.02 0.07 0.00 0.05 -0.01 -0.03 -0.03 -0.37 0.30 -0.04 0.02 0.03 -0.07 -0.00 0.06 -0.06 0.46 -0.04 0.32 0.04 -0.00 -0.10 0.02 -0.01 -0.00 0.01 -0.17 -0.14 -0.04 0.01 0.02 -0.02 -0.07 0.19 0.01 0.01 0.00 0.00 -0.01 0.00 -0.02 -0.03 0.02 -0.03 -0.06 0.02 -0.02 -0.01 -0.00 -0.01 -0.02 0.01 -0.01 -0.03 0.00 0.02 0.03 -0.04 0.03 0.03 0.03 -0.01 -0.03 0.26 0.07 0.03 0.02 -0.18 -0.14 -0.23 -0.00 0.00 -0.00 0.02 -0.03 0.02 -0.01 0.01 -0.01 0.13 0.01 0.00 0.03 -0.36 -0.04 -0.05 0.02 0.00 -0.02 0.02 -0.01 0.13 -0.12 0.03 0.09 -0.02 -0.03 0.07 -0.00 -0.03 -0.19 0.01 -0.11 0.15 -0.05 -0.04 0.04 -0.06 -0.02 0.05 0.02 0.07 -0.16 0.04 0.03 -0.10 0.13 -0.07 0.00 -0.01 -0.00 -0.00 -0.03 -0.00 0.00 0.03 -0.02 -0.00 0.05 -0.02 0.01 0.02 -0.02 -0.02 -0.01 0.01 -0.02 -0.03 -0.01 -0.05 0.00 0.00 0.05 0.03 -0.00 -0.09 -0.23 0.66 0.22 0.01 -0.02 -0.14 0.17 0.21 0.02 0.01 0.02 -0.01 0.00 -0.09 0.04 0.07 -0.01 -0.02 0.02 0.02 0.27 0.46 0.03 0.06 -0.01 0.02 0.02 0.02 0.03 0.30 -0.24 0.01 -0.03 0.03 -0.03 -0.04 0.05 -0.03 -0.38 0.05 -0.29 0.01 0.00 -0.06 -0.04 -0.05 -0.03 -0.02 0.11 0.09 0.04 0.02 0.03 -0.05 -0.11 0.18 0.01 0.01 0.00 -0.01 0.02 -0.01 -0.01 -0.04 0.02 -0.03 -0.06 0.02 -0.01 -0.03 -0.00 -0.02 -0.01 -0.00 -0.02 -0.03 0.00 0.01 0.04 -0.04 0.01 0.01 -0.01 -0.04 -0.08 0.20 0.08 0.01 -0.01 -0.16 -0.19 -0.31 0.00 0.01 -0.00 -0.00 0.02 0.03 -0.00 -0.02 0.01 -0.17 0.01 0.06 -0.13 -0.14 0.00 0.04 -0.01 0.01 0.01 -0.01 -0.00 -0.05 0.05 -0.01 -0.13 -0.00 0.04 -0.10 -0.04 0.02 0.09 -0.02 0.06 -0.03 -0.04 -0.02 -0.01 0.06 0.03 -0.02 0.01 -0.02 0.11 -0.04 -0.05 0.07 -0.02 -0.10 -0.01 -0.00 -0.01 -0.02 0.00 -0.02 0.02 -0.00 0.01 -0.01 0.07 -0.00 0.03 -0.01 0.00 -0.03 -0.02 0.01 -0.03 -0.06 -0.00 -0.01 0.08 -0.06 0.04 0.04 -0.06 -0.17 -0.40 0.66 0.36 0.01 -0.07 0.22 0.01 0.05 -0.01 0.01 0.01 -0.01 -0.01 -0.02 0.13 -0.07 0.12 0.01 0.07 -0.00 0.06 0.11 0.01 -0.11 0.10 0.22 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 0.05 0.02 0.05 -0.02 -0.07 0.02 -0.01 0.02 0.02 0.06 0.02 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 -0.07 -0.21 0.00 0.03 -0.08 -0.00 -0.50 0.60 -0.08 0.08 -0.02 -0.20 0.01 0.04 -0.03 -0.04 0.07 0.07 -0.05 -0.25 0.18 -0.00 -0.02 -0.00 -0.02 -0.06 0.00 0.03 -0.02 -0.04 0.12 0.02 0.06 0.01 0.00 0.01 -0.03 -0.00 -0.10 0.02 0.09 -0.03 -0.01 0.05 -0.04 0.30 0.54 0.08 0.00 -0.04 -0.13 -0.00 0.00 -0.01 -0.02 0.01 0.02 0.01 -0.03 0.03 0.05 -0.05 0.03 0.07 -0.04 0.08 -0.02 -0.02 0.05 -0.03 -0.05 0.01 -0.04 -0.03 0.08 -0.04 0.01 -0.05 0.04 0.07 -0.09 0.00 -0.00 0.01 -0.00 0.11 -0.01 -0.01 0.02 -0.01 0.06 -0.05 -0.00 -0.02 -0.00 0.02 -0.01 -0.01 0.00 -0.01 -0.04 0.00 0.01 0.06 -0.05 0.00 0.01 -0.01 -0.02 -0.05 -0.01 0.05 0.00 -0.00 0.52 0.21 0.40 0.01 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 0.02 -0.03 -0.02 -0.00 -0.01 0.03 0.08 0.01 -0.04 0.20 0.57 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.00 0.01 0.04 0.09 0.01 -0.00 0.01 -0.01 -0.08 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.05 0.00 -0.52 0.04 -0.00 0.04 0.02 0.12 -0.44 0.06 0.00 0.10 -0.05 0.01 0.05 -0.01 0.00 0.08 0.01 -0.08 -0.19 0.17 0.00 -0.01 -0.00 0.02 0.04 0.08 -0.04 -0.00 -0.06 0.08 0.02 0.05 0.00 0.01 0.01 -0.02 0.03 0.01 -0.10 0.07 -0.08 0.02 -0.03 -0.07 -0.02 -0.01 -0.00 -0.01 0.04 0.12 0.00 0.00 0.00 0.01 -0.00 0.00 0.02 -0.02 -0.02 0.02 -0.04 -0.06 -0.01 0.00 -0.01 -0.11 0.12 0.02 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.02 0.00 0.02 -0.00 -0.00 -0.02 0.08 -0.12 0.05 -0.00 -0.01 0.00 0.08 0.10 0.00 -0.05 0.04 0.08 -0.00 0.00 0.01 0.02 -0.22 -0.14 -0.28 0.10 -0.05 -0.01 0.04 0.04 -0.17 -0.46 -0.47 0.49 0.00 -0.01 -0.04 -0.01 -0.02 0.00 -0.00 -0.00 -0.03 -0.02 -0.13 0.20 -0.04 0.11 0.01 -0.06 -0.03 0.24 -0.13 0.01 -0.01 -0.03 -0.10 0.00 0.00 -0.02 -0.01 0.00 0.03 0.00 -0.01 -0.02 -0.02 0.05 0.05 0.07 -0.05 0.08 -0.06 -0.01 0.01 -0.02 0.01 0.00 -0.11 -0.02 0.21 0.01 -0.01 0.01 0.01 0.05 -0.09 0.01 -0.00 0.02 -0.21 0.12 -0.12 0.01 0.03 0.00 -0.19 -0.32 0.01 0.14 -0.08 -0.23 -0.03 0.00 -0.01 -0.14 0.16 0.27 0.32 -0.18 0.10 -0.00 0.02 0.03 -0.08 -0.21 -0.20 0.23 0.01 -0.12 -0.18 0.04 0.00 0.00 -0.00 0.01 -0.09 0.06 -0.11 -0.07 0.11 -0.09 0.01 -0.05 0.05 0.53 -0.18 0.03 0.01 0.02 0.07 0.00 0.00 -0.03 -0.02 0.01 0.05 -0.01 0.02 0.00 -0.05 0.00 -0.03 0.14 -0.09 0.16 0.04 0.02 -0.02 -0.03 0.02 -0.00 -0.22 -0.04 0.44 0.03 -0.02 0.01 -0.01 0.08 -0.20 -0.00 0.00 -0.01 0.09 -0.07 0.05 -0.00 -0.02 0.00 0.09 0.16 -0.00 -0.06 0.02 0.11 0.02 0.00 0.00 0.04 -0.12 -0.11 -0.17 0.09 -0.05 -0.00 -0.01 -0.01 0.04 0.11 0.08 -0.12 -0.01 0.07 -0.29 0.10 0.03 0.02 -0.01 -0.01 -0.10 0.26 0.16 -0.10 -0.36 0.14 0.01 0.02 0.00 0.08 0.01 0.00 0.06 0.01 0.04 0.00 0.00 -0.00 0.01 -0.01 0.01 0.01 0.01 0.01 0.01 -0.05 -0.07 0.00 -0.01 0.01 0.01 0.05 0.00 -0.00 -0.01 -0.01 -0.03 -0.02 0.05 -0.00 0.00 0.00 -0.02 -0.01 0.02 0.01 0.00 -0.02 0.10 -0.05 0.04 -0.03 -0.02 -0.01 0.41 0.24 0.01 -0.21 0.08 0.36 -0.04 0.00 -0.01 -0.06 0.29 0.17 0.35 -0.15 0.07 0.00 -0.00 0.01 -0.02 -0.08 -0.03 0.07 -0.00 -0.08 0.03 -0.02 -0.01 -0.01 -0.01 0.01 0.20 -0.43 -0.22 0.22 0.45 -0.15 0.02 -0.08 0.03 -0.16 0.10 0.01 0.05 0.01 0.05 -0.00 -0.00 0.01 -0.01 0.01 -0.02 0.00 0.01 0.00 -0.07 0.00 -0.04 -0.02 0.02 -0.03 0.01 0.04 -0.01 0.00 -0.00 0.02 0.09 0.05 -0.13 0.01 -0.01 -0.00 0.10 0.11 -0.18 0.00 0.01 -0.01 0.05 -0.04 0.02 -0.02 -0.03 -0.00 0.21 0.16 0.00 -0.09 -0.03 0.20 -0.02 0.00 -0.01 -0.05 0.14 0.11 0.20 -0.08 0.04 -0.00 -0.00 0.00 -0.01 -0.03 -0.01 0.02 -0.00 -0.03 -0.24 0.15 0.11 -0.01 -0.01 0.01 0.06 -0.20 -0.20 0.12 0.29 -0.11 -0.01 0.15 -0.02 0.12 -0.32 -0.03 0.01 0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.02 0.01 -0.02 0.01 0.10 -0.05 -0.01 0.04 -0.02 0.04 -0.00 -0.02 0.02 -0.00 0.04 -0.02 -0.10 -0.01 0.17 -0.03 0.03 0.01 -0.20 -0.22 0.33 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.02 -0.01 -0.00 0.09 0.05 0.00 -0.05 0.02 0.08 -0.01 0.00 -0.00 -0.04 0.03 0.07 0.09 -0.03 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.02 0.48 -0.30 -0.21 -0.02 0.03 -0.01 0.43 -0.40 0.45 0.13 -0.17 0.17 -0.00 0.04 0.01 0.17 0.04 0.00 -0.01 -0.01 -0.04 -0.00 -0.01 -0.01 -0.05 0.04 -0.03 0.00 -0.00 -0.00 0.03 -0.00 0.01 0.06 -0.02 0.04 0.00 -0.02 -0.00 -0.02 0.00 -0.02 0.01 0.21 0.12 0.01 0.00 0.00 -0.13 -0.02 -0.06 -0.01 0.00 0.00 0.22 -0.01 0.13 -0.00 0.01 -0.01 -0.04 -0.06 -0.01 0.01 -0.00 -0.03 -0.01 -0.02 0.01 0.20 0.26 -0.25 -0.05 0.03 -0.03 0.00 0.00 0.01 -0.02 -0.04 -0.02 0.04 0.00 -0.07 0.01 -0.02 -0.02 -0.02 0.03 -0.00 -0.01 -0.08 -0.19 0.58 -0.28 0.47 0.01 -0.02 0.02 -0.03 -0.02 -0.00 0.03 0.01 0.06 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.05 -0.07 -0.01 0.00 -0.01 0.02 0.09 -0.02 0.00 0.00 0.00 -0.00 -0.03 -0.02 -0.00 0.00 -0.00 0.02 -0.00 0.02 -0.00 0.01 -0.01 0.03 -0.03 0.01 -0.03 0.01 -0.01 0.17 -0.05 0.01 -0.01 -0.15 0.11 0.02 0.00 -0.02 -0.13 -0.31 0.09 -0.19 0.08 -0.06 0.00 -0.00 -0.01 0.01 0.02 0.01 -0.03 -0.01 0.21 0.02 -0.00 0.00 -0.01 -0.01 0.01 -0.09 0.03 -0.15 0.12 0.01 0.06 0.01 -0.14 -0.09 -0.01 -0.04 -0.01 -0.01 -0.02 -0.07 0.00 0.02 0.00 0.07 -0.06 0.05 0.00 0.01 0.00 -0.05 0.08 0.09 -0.06 0.01 -0.04 -0.06 -0.06 0.04 0.00 0.02 -0.00 -0.17 -0.43 -0.04 -0.02 -0.00 -0.01 0.41 0.05 0.22 -0.02 0.01 0.00 0.49 -0.04 0.28 0.01 -0.00 -0.01 -0.12 -0.04 -0.02 0.02 0.01 -0.06 -0.02 -0.01 -0.00 0.12 0.20 -0.14 0.04 0.03 -0.04 0.00 -0.00 0.00 0.00 -0.01 0.02 0.01 0.01 -0.14 0.00 0.01 0.01 -0.00 0.01 -0.01 0.21 -0.15 0.29 -0.13 -0.01 -0.06 0.02 -0.19 -0.03 0.09 -0.02 -0.01 0.04 0.02 0.08 0.00 0.01 -0.00 0.04 -0.03 0.03 0.00 0.00 0.01 -0.16 -0.02 -0.08 -0.03 0.00 -0.02 -0.02 0.15 -0.00 -0.01 0.02 -0.02 -0.15 -0.28 0.03 -0.02 0.00 -0.01 0.41 0.04 0.24 0.01 0.00 -0.01 -0.40 0.02 -0.23 -0.00 0.01 0.01 0.10 0.06 0.01 0.08 -0.27 0.07 0.01 0.00 0.00 0.03 0.03 -0.02 -0.04 -0.06 0.05 0.00 -0.00 -0.01 -0.00 -0.02 0.03 -0.02 -0.02 0.22 0.05 -0.01 0.01 -0.00 0.01 -0.01 0.13 -0.14 0.08 0.10 -0.05 0.08 -0.02 0.02 -0.15 0.03 0.00 -0.00 -0.08 0.00 -0.04 0.00 0.00 0.00 0.02 -0.02 0.01 -0.01 0.01 -0.00 0.18 0.08 0.16 -0.02 0.00 -0.01 -0.10 -0.22 0.07 -0.00 0.01 -0.00 -0.07 -0.14 0.00 -0.00 -0.01 0.00 0.18 0.03 0.06 0.02 -0.02 0.01 -0.25 0.05 -0.15 0.00 -0.03 -0.00 0.06 0.03 -0.00 -0.26 0.65 -0.01 0.01 0.00 0.01 -0.07 -0.18 0.06 -0.07 0.06 -0.03 -0.00 0.00 0.00 0.02 0.05 0.02 -0.01 0.02 -0.25 -0.07 0.01 0.00 0.00 -0.00 -0.00 0.04 -0.03 0.04 -0.05 0.03 -0.05 -0.02 -0.00 -0.08 0.01 -0.00 -0.00 -0.05 -0.02 -0.09 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.07 -0.10 -0.10 0.01 -0.00 0.00 -0.10 0.23 0.01 -0.00 -0.00 -0.00 0.01 0.04 0.01 0.00 -0.00 0.00 0.05 0.01 0.02 -0.00 -0.01 0.01 0.19 0.01 0.11 0.01 -0.01 0.01 -0.10 -0.11 0.01 -0.11 0.42 -0.11 -0.01 0.01 -0.03 -0.07 0.03 0.10 0.09 -0.12 0.06 0.01 0.01 -0.03 -0.03 -0.08 0.03 -0.03 -0.04 0.74 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.04 0.05 -0.02 -0.02 -0.01 -0.01 0.02 -0.24 -0.14 0.05 -0.10 -0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.08 0.06 -0.06 0.01 0.01 0.00 -0.12 0.11 0.12 0.08 -0.02 0.05 -0.10 -0.05 0.06 -0.02 -0.02 -0.01 0.22 0.67 0.11 -0.02 0.00 -0.01 0.43 0.04 0.26 -0.00 0.00 -0.00 0.09 -0.01 0.05 0.00 -0.00 -0.01 -0.01 0.04 -0.01 0.01 -0.04 0.01 0.00 0.00 -0.00 -0.09 -0.12 0.10 0.03 0.01 -0.01 0.00 -0.00 -0.00 0.01 0.03 0.03 -0.01 0.00 -0.07 0.05 -0.02 -0.01 -0.01 -0.01 0.02 -0.21 0.11 -0.30 0.19 -0.00 0.11 -0.01 0.00 -0.10 -0.03 -0.04 -0.00 -0.01 0.01 0.02 -0.00 -0.00 -0.00 -0.02 0.02 -0.01 -0.00 0.00 0.00 0.08 -0.06 -0.06 0.02 -0.00 0.01 -0.08 0.08 0.03 0.00 -0.01 0.00 0.08 0.18 0.00 -0.00 -0.00 0.00 0.07 0.01 0.03 0.01 -0.01 0.00 -0.32 0.05 -0.18 -0.01 -0.00 0.00 0.07 -0.01 0.01 -0.05 0.11 0.01 0.00 -0.02 0.01 0.37 0.47 -0.42 -0.13 -0.02 0.02 0.01 0.00 -0.00 -0.01 -0.05 0.02 0.00 -0.01 0.10 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.00 0.04 -0.04 0.01 -0.03 -0.08 0.21 -0.50 0.00 0.01 0.00 0.03 0.00 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.54 -0.16 -0.06 -0.00 0.00 -0.00 -0.40 -0.03 0.20 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.02 0.03 0.03 -0.05 -0.00 0.01 -0.00 0.05 -0.02 0.03 -0.02 0.02 -0.00 0.03 0.02 0.00 0.10 -0.32 0.03 0.00 0.00 -0.00 -0.04 -0.05 0.05 0.02 0.00 -0.00 0.01 -0.00 -0.01 0.02 0.03 0.10 -0.04 0.00 -0.02 -0.14 0.01 -0.02 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.02 0.02 -0.25 -0.21 -0.02 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 0.02 -0.00 -0.01 -0.20 0.40 0.50 -0.01 0.00 -0.01 -0.24 -0.30 0.15 0.01 0.00 0.00 -0.02 -0.09 -0.02 0.01 0.02 0.01 -0.31 -0.04 -0.13 0.00 0.00 -0.00 -0.03 -0.00 -0.02 -0.00 -0.01 -0.02 0.04 0.14 -0.02 0.00 -0.11 0.07 -0.00 -0.00 -0.01 0.03 0.06 -0.03 -0.00 -0.03 0.02 0.01 0.02 -0.02 -0.02 -0.06 -0.00 -0.01 -0.01 0.30 0.07 -0.02 -0.02 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.04 -0.45 -0.27 -0.01 0.02 0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 0.00 0.01 -0.28 -0.10 -0.23 -0.00 0.00 -0.00 -0.30 0.49 0.10 0.00 0.00 0.00 -0.01 -0.05 -0.01 0.01 0.02 0.01 -0.27 -0.03 -0.10 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 -0.07 0.01 -0.03 0.14 -0.03 0.00 0.00 0.00 -0.01 -0.04 0.01 -0.00 0.03 -0.02 0.01 -0.02 0.00 0.04 0.08 0.13 -0.04 0.00 -0.30 0.09 -0.03 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 0.58 0.22 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.06 -0.03 -0.20 0.25 0.31 0.00 -0.00 0.00 -0.36 0.49 0.10 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.01 0.10 0.00 0.05 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.03 -0.01 -0.01 -0.01 0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 0.02 0.04 0.08 -0.01 -0.00 -0.10 -0.07 0.03 0.02 -0.00 -0.01 -0.01 -0.01 0.08 0.11 0.07 0.10 -0.03 0.01 0.00 0.02 -0.14 0.05 -0.01 -0.13 0.13 0.29 0.02 0.00 -0.01 -0.11 0.09 0.10 0.00 0.00 -0.00 -0.01 -0.01 -0.04 -0.14 -0.10 0.00 -0.02 -0.03 0.02 0.01 -0.00 -0.01 -0.06 0.01 0.17 0.00 0.00 -0.00 -0.02 -0.04 0.05 0.00 -0.03 -0.02 0.09 0.38 -0.02 0.01 0.00 -0.01 -0.10 -0.04 -0.01 -0.04 -0.01 0.13 0.03 -0.03 -0.02 -0.10 0.34 0.38 -0.34 0.17 -0.12 0.02 0.01 0.00 -0.07 -0.19 -0.02 -0.23 0.02 -0.04 -0.02 0.03 0.03 0.00 0.00 0.00 0.01 -0.04 -0.05 -0.06 -0.04 -0.00 -0.01 0.02 -0.01 0.31 -0.12 0.03 -0.07 0.07 0.17 -0.05 -0.00 0.02 0.33 -0.25 -0.30 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.41 0.30 -0.01 0.01 -0.00 -0.00 -0.03 0.01 0.02 0.13 -0.02 -0.38 -0.01 -0.00 0.01 0.04 0.08 -0.10 0.00 -0.02 -0.01 0.04 0.22 -0.01 0.01 0.00 -0.01 -0.10 -0.04 -0.01 -0.04 -0.01 0.13 0.01 -0.01 -0.00 -0.03 0.10 0.11 -0.09 0.05 -0.03 0.00 0.00 0.00 -0.02 -0.05 -0.01 -0.06 0.01 -0.01 0.05 -0.07 -0.07 0.00 0.02 0.01 0.03 -0.13 -0.17 -0.13 -0.14 0.02 -0.01 0.01 -0.05 -0.01 0.00 -0.00 -0.13 0.14 0.32 0.02 0.00 -0.01 -0.11 0.08 0.10 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.14 -0.10 -0.00 0.03 -0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.03 0.01 -0.03 -0.02 0.06 0.42 -0.03 0.02 0.01 -0.02 -0.28 -0.11 -0.02 -0.11 -0.04 0.35 -0.02 0.02 0.01 0.07 -0.20 -0.24 0.23 -0.11 0.07 -0.02 -0.01 -0.00 0.07 0.21 0.02 0.26 -0.02 0.05 0.01 -0.02 -0.02 -0.01 -0.02 -0.01 -0.04 0.17 0.22 0.20 0.18 -0.02 -0.01 -0.03 -0.03 -0.22 0.09 -0.02 -0.08 0.07 0.15 -0.02 -0.00 0.01 0.17 -0.13 -0.15 -0.00 -0.00 0.00 0.05 0.02 0.06 0.22 0.15 0.01 0.03 0.05 -0.03 0.02 -0.01 -0.02 -0.10 0.01 0.28 0.00 0.00 -0.01 -0.03 -0.06 0.08 -0.00 -0.02 -0.01 0.07 0.22 0.00 -0.02 -0.01 0.01 0.19 0.08 0.01 0.08 0.01 -0.24 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.01 -0.00 -0.00 -0.03 -0.02 -0.01 0.12 0.35 0.04 0.45 -0.05 0.06 -0.04 0.05 0.05 0.00 0.01 0.01 0.02 -0.08 -0.10 -0.07 -0.08 0.01 0.03 -0.02 0.06 -0.27 0.09 -0.03 0.02 -0.01 -0.02 -0.03 -0.00 0.01 0.19 -0.14 -0.18 0.00 0.00 -0.00 -0.01 -0.03 -0.07 0.25 0.17 0.01 -0.08 -0.06 0.05 0.02 -0.01 -0.02 -0.12 0.02 0.34 0.02 0.00 -0.03 -0.13 -0.24 0.31 0.00 0.00 0.00 -0.03 -0.03 -0.01 0.01 0.01 -0.01 -0.16 -0.07 -0.01 -0.07 -0.01 0.21 -0.01 0.01 0.01 0.03 -0.14 -0.14 0.13 -0.06 0.04 0.02 0.01 0.00 -0.07 -0.21 -0.02 -0.28 0.03 -0.03 -0.15 0.21 0.20 -0.00 -0.01 -0.00 -0.01 0.06 0.07 0.06 0.07 -0.02 -0.02 0.04 -0.08 -0.11 0.05 -0.01 0.13 -0.11 -0.24 -0.01 -0.00 0.00 0.04 -0.03 -0.04 -0.00 -0.00 0.01 -0.01 0.01 -0.01 0.06 0.04 0.00 0.06 -0.00 -0.03 0.01 -0.00 -0.01 -0.05 0.00 0.13 -0.01 -0.00 0.01 0.05 0.08 -0.10 0.00 0.03 0.01 -0.11 -0.35 -0.00 0.03 0.01 -0.03 -0.37 -0.15 -0.03 -0.16 -0.03 0.50 0.01 -0.01 -0.01 -0.04 0.18 0.18 -0.18 0.07 -0.05 -0.02 -0.01 -0.00 0.07 0.21 0.02 0.28 -0.03 0.03 0.04 -0.07 -0.07 0.01 0.02 0.01 0.06 -0.22 -0.27 -0.27 -0.23 0.01 0.02 -0.06 0.03 0.14 -0.08 0.01 0.02 -0.02 -0.05 0.01 0.00 -0.00 -0.04 0.03 0.04 -0.00 0.00 -0.00 0.06 0.00 0.01 -0.05 -0.03 -0.00 -0.04 -0.00 0.00 -0.01 0.01 0.01 0.06 -0.00 -0.17 0.02 0.00 -0.03 -0.17 -0.27 0.35 -0.00 0.00 0.00 -0.00 -0.07 0.01 -0.00 -0.00 0.00 0.06 0.03 0.00 0.03 -0.01 -0.08 0.01 -0.02 -0.01 -0.05 0.22 0.22 -0.21 0.09 -0.06 -0.02 -0.01 -0.00 0.08 0.22 0.03 0.28 -0.04 0.04 -0.16 0.24 0.23 -0.02 -0.03 -0.02 -0.08 0.29 0.36 0.34 0.30 -0.02 0.02 -0.02 0.03 0.28 -0.11 0.02 0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.06 0.04 0.05 0.00 0.00 -0.00 0.01 -0.02 -0.04 -0.08 -0.05 -0.01 -0.05 -0.04 0.03 -0.02 0.01 0.01 0.12 -0.01 -0.33 0.02 0.00 -0.03 -0.14 -0.22 0.28 0.00 0.00 -0.00 -0.02 -0.01 -0.01 0.01 0.00 -0.01 -0.13 -0.06 -0.01 -0.06 0.00 0.18 -0.01 0.01 0.00 0.02 -0.10 -0.11 0.09 -0.04 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.13 0.19 0.18 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.11 -0.22 0.66 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.03 -0.03 0.19 -0.08 -0.18 0.00 0.00 0.00 -0.54 -0.22 0.21 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 0.05 0.07 -0.09 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.02 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.03 0.08 0.03 0.09 -0.01 0.03 0.09 -0.07 -0.06 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 -0.01 -0.38 0.18 0.00 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 -0.02 0.60 0.14 0.39 -0.00 0.00 -0.00 0.16 0.44 -0.19 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.04 0.01 -0.01 -0.02 -0.05 0.09 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.06 -0.00 -0.09 0.01 -0.05 0.03 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.82 0.07 -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 -0.08 -0.02 -0.03 0.03 0.05 -0.02 0.00 -0.00 -0.00 0.22 0.08 0.49 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 0.00 0.03 -0.05 -0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 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 0.02 0.00 0.01 0.01 0.04 0.00 0.02 0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.46 -0.07 0.06 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 -0.07 -0.06 -0.38 0.24 -0.00 0.00 0.00 0.30 0.08 0.68 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.03 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.05 -0.02 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 0.00 0.01 0.02 0.06 0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.02 -0.31 -0.05 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 0.01 0.15 0.69 -0.50 -0.00 0.00 0.00 0.16 0.02 0.33 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.01 0.01 -0.02 0.08 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 0.00 0.00 0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.10 0.06 -0.03 -0.03 0.04 0.07 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.02 0.00 -0.00 -0.00 0.01 0.00 0.02 -0.00 0.00 -0.00 0.03 -0.01 0.01 0.00 -0.00 -0.00 -0.01 0.03 0.01 -0.00 0.00 0.01 0.06 -0.02 -0.12 0.02 0.01 0.01 0.00 0.00 0.02 -0.26 -0.10 -0.10 -0.05 0.01 -0.02 0.76 -0.20 0.42 -0.01 -0.04 -0.06 0.00 0.02 0.00 -0.01 0.01 -0.00 -0.02 -0.25 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.02 -0.01 0.01 -0.02 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.03 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.08 0.06 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.01 -0.00 -0.00 -0.06 0.02 0.10 -0.05 -0.02 -0.02 -0.01 -0.01 -0.07 0.81 0.32 0.32 -0.02 0.00 -0.01 0.24 -0.06 0.14 -0.01 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.01 -0.00 -0.01 -0.15 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.00 -0.00 0.00 0.07 0.01 -0.01 -0.00 -0.00 0.05 -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 -0.01 0.01 0.01 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.37 0.15 -0.14 0.02 -0.05 -0.03 -0.30 0.75 0.39 -0.00 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 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.00 -0.01 -0.06 0.02 -0.00 -0.00 0.00 0.05 0.03 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.03 -0.01 -0.06 -0.00 0.00 -0.00 0.07 -0.03 0.03 0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.01 0.00 0.01 0.08 -0.02 -0.16 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.08 0.03 0.03 -0.01 0.00 -0.01 0.22 -0.05 0.13 -0.01 0.01 -0.01 -0.01 -0.06 -0.00 0.06 -0.04 0.00 0.06 0.92 0.06 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.18 0.12 -0.06 -0.01 0.00 0.01 0.03 0.00 -0.00 -0.01 0.01 -0.07 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.05 0.02 -0.02 0.75 -0.31 0.31 0.01 -0.02 -0.01 -0.13 0.34 0.18 0.00 -0.00 -0.00 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.08 0.02 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.07 -0.00 -0.00 -0.03 0.01 -0.00 -0.00 -0.00 0.07 0.05 -0.03 -0.02 0.02 0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.04 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 -0.01 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.03 -0.01 -0.05 -0.45 0.11 0.84 0.01 0.00 0.00 0.00 0.00 0.02 -0.12 -0.05 -0.05 -0.01 0.00 -0.00 0.11 -0.03 0.06 -0.01 0.01 0.02 -0.00 -0.01 -0.00 0.02 -0.01 0.00 0.01 0.16 0.01 0.00 0.00 -0.00 -0.04 -0.04 0.01 0.75 0.49 -0.28 -0.08 0.06 0.14 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.17 0.07 -0.08 -0.00 0.01 0.00 0.04 -0.10 -0.05 -0.00 0.00 0.00 0.04 -0.01 -0.07 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 0.01 0.01 -0.00 0.00 -0.12 0.03 -0.07 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.00 0.00 0.01 -0.01 0.03 -0.02 -0.05 -0.13 -0.10 0.03 -0.38 0.45 0.78 -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 -0.03 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.03 0.05 0.02 0.02 0.00 -0.00 0.00 -0.04 0.01 -0.03 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 0.03 0.00 0.00 0.00 -0.05 -0.00 0.02 0.46 0.54 0.13 0.00 0.00 -0.00 0.00 0.00 -0.00 0.28 -0.46 -0.43 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.01 0.13 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.01 -0.05 0.03 -0.02 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 0.22 0.76 -0.59 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 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 -0.03 -0.04 -0.06 0.03 -0.00 0.92 -0.37 0.05 -0.03 -0.06 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.07 -0.07 0.98 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.02 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.06 0.06 -0.02 0.00 0.00 0.01 -0.00 0.01 -0.02 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.10 0.08 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.16 0.46 -0.15 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.03 0.01 0.02 -0.02 -0.04 0.00 -0.00 -0.05 -0.05 0.06 0.85 0.04 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.05 -0.06 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.27 0.75 -0.25 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 -0.05 0.02 0.03 -0.03 -0.06 0.00 0.00 0.03 0.03 -0.03 -0.52 -0.04 -0.02 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.00 -0.01 -0.09 -0.12 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 0.15 -0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.03 -0.05 0.05 -0.03 0.01 0.06 0.57 0.79 -0.00 0.00 -0.00 0.05 -0.02 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.06 -0.03 0.46 0.50 0.10 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.32 0.47 0.45 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 1.00783 163.10291 1855.94068 4282.71265 4709.06557 0.99998 0.00417 -0.00512 -0.00417 0.99999 -0.00141 0.00512 0.00143 0.99999 asymmetric 1 0.04667 0.02022 0.01839 0.97241 0.42140 0.38325 608407.3 26.90 33.54 46.50 47.40 69.12 90.62 106.74 120.84 132.30 156.82 243.52 270.87 283.70 288.28 295.86 321.59 322.76 345.81 360.94 386.37 401.81 408.96 423.90 434.62 440.73 443.20 457.43 479.37 510.90 540.76 544.45 651.07 683.57 688.94 756.53 773.45 784.73 932.77 978.86 1046.05 1078.63 1112.75 1157.63 1189.70 1246.82 1302.83 1355.42 1465.04 1922.51 2294.42 2297.75 2307.88 2322.40 2323.41 2335.20 2343.61 2352.56 2486.62 2510.48 3616.98 3777.67 4090.55 4687.68 4720.68 4762.09 4832.89 4865.16 4999.45 5042.43 5216.73 5434.28 5493.75 5495.19 5503.20 5504.48 5506.71 5513.74 5547.25 0.231730 0.254741 0.255685 0.178483 -688.535446 -688.512435 -688.511491 -688.588694 159.853 76.913 162.487 0.000 0.000 0.000 0.889 2.981 41.176 0.889 2.981 31.993 158.075 70.951 89.318 1 0.593 1.986 6.768 2 0.593 1.985 6.330 3 0.594 1.983 5.682 4 0.594 1.983 5.644 5 0.595 1.978 4.897 6 0.597 1.972 4.361 7 0.599 1.966 4.039 8 0.601 1.960 3.795 9 0.602 1.955 3.618 10 0.606 1.942 3.287 11 0.625 1.880 2.444 12 0.633 1.856 2.245 13 0.637 1.844 2.159 14 0.638 1.839 2.130 15 0.640 1.832 2.082 16 0.649 1.805 1.930 17 0.649 1.804 1.924 18 0.657 1.779 1.800 19 0.663 1.761 1.724 20 0.673 1.731 1.606 21 0.680 1.712 1.538 22 0.683 1.703 1.508 23 0.689 1.684 1.447 24 0.694 1.670 1.405 25 0.697 1.662 1.382 26 0.698 1.658 1.373 27 0.704 1.639 1.321 28 0.715 1.609 1.245 29 0.731 1.565 1.143 30 0.747 1.522 1.056 31 0.749 1.516 1.046 32 0.811 1.355 0.788 33 0.832 1.305 0.723 34 0.835 1.297 0.713 35 0.881 1.193 0.597 36 0.893 1.167 0.571 37 0.901 1.150 0.554 0.801263e-82 -82.096225 -189.033544 0.310554e+25 24.492137 56.395229 0.446863e-96 -96.349826 -221.853673 1 0.110808e+02 1.044573 2.405217 2 0.888556e+01 0.948685 2.184427 3 0.640469e+01 0.806498 1.857030 4 0.628302e+01 0.798168 1.837851 5 0.430412e+01 0.633884 1.459573 6 0.327740e+01 0.515529 1.187049 7 0.277837e+01 0.443791 1.021866 8 0.245046e+01 0.389247 0.896275 9 0.223521e+01 0.349319 0.804337 10 0.187947e+01 0.274034 0.630987 11 0.119097e+01 0.075901 0.174768 12 0.106376e+01 0.026842 0.061807 13 0.101230e+01 0.005307 0.012221 14 0.995008e+00 -0.002174 -0.005005 15 0.967544e+00 -0.014329 -0.032994 16 0.883657e+00 -0.053716 -0.123687 17 0.880140e+00 -0.055448 -0.127675 18 0.815672e+00 -0.088485 -0.203743 19 0.777670e+00 -0.109204 -0.251452 20 0.720197e+00 -0.142549 -0.328231 21 0.688697e+00 -0.161972 -0.372954 22 0.674884e+00 -0.170771 -0.393215 23 0.647419e+00 -0.188815 -0.434762 24 0.628828e+00 -0.201468 -0.463897 25 0.618606e+00 -0.208586 -0.480286 26 0.614563e+00 -0.211434 -0.486844 27 0.591992e+00 -0.227684 -0.524262 28 0.559696e+00 -0.252048 -0.580362 29 0.517848e+00 -0.285798 -0.658073 30 0.482451e+00 -0.316547 -0.728876 31 0.478329e+00 -0.320273 -0.737456 32 0.378187e+00 -0.422294 -0.972368 33 0.353495e+00 -0.451616 -1.039885 34 0.349626e+00 -0.456397 -1.050893 35 0.305338e+00 -0.515218 -1.186334 36 0.295395e+00 -0.529597 -1.219443 37 0.288995e+00 -0.539110 -1.241347 0.173195e+11 10.238536 23.575101 1 0.115921e+02 1.064163 2.450325 2 0.939962e+01 0.973110 2.240669 3 0.692418e+01 0.840368 1.935019 4 0.680288e+01 0.832693 1.917346 5 0.483306e+01 0.684223 1.575481 6 0.381532e+01 0.581530 1.339023 7 0.332301e+01 0.521531 1.200870 8 0.300095e+01 0.477259 1.098929 9 0.279046e+01 0.445675 1.026205 10 0.244484e+01 0.388250 0.893978 11 0.179167e+01 0.253258 0.583148 12 0.167541e+01 0.224120 0.516056 13 0.162904e+01 0.211933 0.487994 14 0.161357e+01 0.207788 0.478450 15 0.158910e+01 0.201152 0.463169 16 0.151531e+01 0.180501 0.415618 17 0.151225e+01 0.179623 0.413597 18 0.145672e+01 0.163377 0.376190 19 0.142454e+01 0.153674 0.353848 20 0.137675e+01 0.138854 0.319723 21 0.135106e+01 0.130675 0.300889 22 0.133992e+01 0.127079 0.292611 23 0.131802e+01 0.119921 0.276128 24 0.130338e+01 0.115072 0.264963 25 0.129541e+01 0.112407 0.258826 26 0.129227e+01 0.111352 0.256398 27 0.127489e+01 0.105473 0.242860 28 0.125051e+01 0.097086 0.223548 29 0.121984e+01 0.086302 0.198718 30 0.119481e+01 0.077298 0.177986 31 0.119195e+01 0.076259 0.175593 32 0.112692e+01 0.051892 0.119486 33 0.111234e+01 0.046237 0.106465 34 0.111011e+01 0.045367 0.104462 35 0.108586e+01 0.035774 0.082372 36 0.108074e+01 0.033721 0.077645 37 0.107751e+01 0.032421 0.074653 0.100000e+01 0.000000 0.000000 0.818741e+08 7.913146 18.220693 0.219005e+07 6.340454 14.599436 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2718 0.3871 -3.2505 4.6282 0.7652 -48.4375 -41.8120 6.1122 -11.8363 1.1171 30.5933 -18.6094 -11.9839 6.1122 -11.8363 1.1171 237.8487 13.5868 13.8835 -13.0409 -43.0161 -54.6494 -24.9680 -21.4396 -24.1027 13.8936 -727.9803 -665.8306 -334.9817 -125.1152 -117.5119 80.5380 -18.2843 -58.4453 36.2871 -289.8125 -367.2738 -192.9308 5.5763 -33.4315 31.3226 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7671764 3.381E-9 6.312E-6 0.2317301 0.2547413 -688.5124351 -688.5114909 -688.5886938 7.0763661,3.9684792,-11.0448453,-19.8048257,2.5867969,0.1759273 C01 [X(H19O9)] 1.1861383 -1.0921415 -0.8461107 -1.0099171 0.2222226 0.0169976 0.2084634 -1.0614919 0.1127901 0.0319157 0.1143143 -1.0621957 0.8802289 -0.2012086 -0.0370828 -0.2260651 0.4701443 -0.0189733 -0.0889662 0.0005572 0.3725454 0.3614774 -0.1001768 -0.097343 -0.0593376 0.6838536 0.1399451 -0.0663155 0.1451875 0.4838276 1.1329058 -0.6348968 0.2012219 -0.6371101 0.9295886 -0.1398041 0.2004789 -0.1314151 0.3941461 0.3955086 0.0363238 0.0379034 0.0489064 0.3399953 -0.0563673 0.0181082 -0.0070157 0.370343 0.3412133 -0.0456754 0.00866 -0.083987 0.3679818 -0.0249552 -0.0313702 -0.0417892 0.3980337 -0.6721487 -0.0479062 -0.0172886 -0.0434235 -0.8564215 0.1860277 -0.0232409 0.2051308 -0.9198754 0.3322586 0.0313713 -0.0241544 0.0657103 0.3690527 0.0028644 -0.0045218 -0.0179221 0.4355735 -1.4186338 0.2132026 0.0005149 0.2091254 -0.8752091 0.1824072 0.0075741 0.1824751 -1.32749 1.2627145 0.2513515 -0.4552623 0.2588169 0.4566225 -0.0970692 -0.4820594 -0.1020374 0.5939875 0.3836145 0.0716556 -0.0003205 0.0326403 0.3388674 -0.0379799 -0.0143423 -0.0240277 0.4198188 0.401743 0.0009039 0.2547906 -0.0013253 0.4054271 -0.0839704 0.2762654 -0.0918042 1.600399 -1.058594 -0.037779 -0.1279284 -0.0312746 -1.175015 0.1462485 -0.107261 0.1135147 -0.8619451 0.4194079 -0.0763683 0.0998874 -0.0871204 0.7858363 -0.3422587 0.1128913 -0.3875739 0.6425428 -1.0459855 0.1134465 -0.1947948 0.1141523 -1.2670495 0.0222202 -0.211194 -0.0053356 -0.7469084 0.4646788 0.2707669 0.1129497 0.2451654 0.9867852 0.175768 0.1102429 0.1773149 0.4458169 -0.9174618 0.2320586 -0.051632 0.2593143 -0.8426007 0.0152695 -0.0389278 0.0237421 -1.0785657 0.5269005 -0.2274959 -0.2058776 -0.2188054 0.5833531 0.1664068 -0.1963299 0.1754709 0.6077677 -1.2352667 -0.0730144 -0.0753361 -0.0856671 -0.9365545 0.1067412 -0.034365 0.0728104 -1.0169792 0.3501744 0.0438204 0.0518171 0.0358062 0.3922451 -0.0497438 0.0008714 -0.0133849 0.3888598 0.7103021 -0.0904743 0.3901123 -0.0919783 0.4384205 -0.1435092 0.4141583 -0.1561478 0.7581466 -1.0814453 0.0252877 0.0153948 0.0395469 -0.9790203 0.1621977 0.0154066 0.1272621 -1.0858443 0.4728605 -0.145337 0.1767976 -0.1360481 0.5406502 -0.3427471 0.1762037 -0.3738623 0.8909035 0.4137105 -0.0029179 -0.0101551 -0.0288768 0.3011735 -0.059056 -0.009939 0.0034275 0.3857742 -0.8720794 -0.2490384 -0.0316194 -0.2265891 -0.8797532 -0.0183857 -0.0630126 -0.0176883 -1.2630991 0.3479669 0.0598713 -0.0571808 0.0087447 0.3740146 0.003671 -0.039712 0.0209654 0.408341 0.733626 0.3590062 -0.0270514 0.3931284 0.7314744 0.0259355 -0.0241301 0.0189722 0.3913055 0.3802402 0.001 0.0459798 0.0380876 0.3776294 -0.033673 0.0715712 -0.0111413 0.3747702 96.4684692|-2.6069992|94.356964|1.7433387|-1.8639983|95.5468714 -0.000004808 0.000000862 0.000008298 -0.000008058 0.000003463 -0.000000304 -0.000001142 0.000004692 -0.000002146 0.000006117 -0.000003922 -0.000001333 -0.000006369 -0.000010137 -0.000001695 0.000004686 0.000010244 0.000006763 -0.000012992 -0.000009062 -0.000000811 -0.000011593 -0.000010519 -0.000001191 0.000009134 0.000001739 -0.000000213 0.000005705 -0.000002010 -0.000001123 -0.000016851 -0.000008576 -0.000001984 0.000008451 -0.000005659 0.000007712 -0.000005757 -0.000005403 -0.000002094 -0.000009413 -0.000004016 -0.000005081 -0.000003877 -0.000010553 -0.000001709 0.000002029 -0.000005639 0.000000863 0.000008770 0.000017074 -0.000003271 -0.000000151 0.000010036 0.000004249 0.000005933 0.000001970 -0.000000876 0.000005163 0.000007308 0.000001505 0.000003886 0.000005167 0.000003700 0.000005908 0.000007082 -0.000001469 -0.000001539 0.000010690 0.000000881 -0.000003315 0.000007946 0.000000913 0.000007771 0.000001645 -0.000001629 0.000007526 0.000000305 -0.000002850 0.000001448 -0.000002809 -0.000001274 0.000003338 -0.000011919 -0.000003831 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1082,-1.2941,.1284;-.1663,-1.563,.1006;-1.1547,-.5599,.7676;1.5021,1.2919,.6679;1.8713,-2.2858,-.8634;-4.13,1.6312,-.2077;2.0789,-4.1841,1.6795;2.9855,-4.1634,2.0129;.762,1.983,.4845;-.0939,1.6765,.9405;2.0068,-5.0286,1.2157;.5794,2.0026,-.5253;1.5671,-2.0656,.0263;1.7749,-2.8499,.5865;2.582,.2652,.9648;2.2724,-.6053,.6128;-3.2274,1.9394,-.3564;-2.8591,1.3409,-1.0418;-1.4494,1.1555,1.5293;-1.6503,1.4446,2.4283;-2.1778,1.4879,.9462;-1.8073,.2301,-1.9979;-1.5447,-.4263,-1.3038;-2.1038,-.2759,-2.7643;.2815,1.9679,-2.0306;-.0172,2.8353,-2.3329;-.4942,1.3648,-2.1276;3.3911,.4719,.4792; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1082,-1.2941,.1284;-.1663,-1.563,.1006;-1.1547,-.5599,.7676;1.5021,1.2919,.6679;1.8713,-2.2858,-.8634;-4.13,1.6312,-.2077;2.0789,-4.1841,1.6795;2.9855,-4.1634,2.0129;.762,1.9829,.4845;-.0939,1.6765,.9405;2.0068,-5.0286,1.2157;.5794,2.0026,-.5253;1.5671,-2.0656,.0263;1.7749,-2.8499,.5865;2.582,.2652,.9648;2.2724,-.6053,.6128;-3.2274,1.9394,-.3564;-2.8591,1.3409,-1.0418;-1.4494,1.1555,1.5293;-1.6503,1.4446,2.4283;-2.1778,1.4879,.9462;-1.8073,.2301,-1.9979;-1.5447,-.4263,-1.3038;-2.1038,-.2759,-2.7643;.2815,1.9679,-2.0306;-.0172,2.8353,-2.3329;-.4942,1.3648,-2.1276;3.3911,.4719,.4792; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF128 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 321 A 312 A 312 476 321 45 45 593.9531308349 28 28 28 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=141 Grimme-D3(BJ) -0.0243625382 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979985 0.000000 0.974510 1.558198 0.000000 3.713802 3.354992 3.240044 0.000000 3.293134 2.367155 3.846468 3.909145 0.000000 4.219234 5.099978 3.821661 5.709846 7.196466 0.000000 4.573369 3.795215 4.941894 5.598486 3.180035 8.713824 0.000000 5.342584 4.511409 5.628280 5.811270 3.611077 9.441438 0.966205 0.000000 3.789911 3.685486 3.196888 1.029027 4.611885 4.953216 6.418323 6.712560 0.000000 3.242332 3.347392 2.481298 1.664136 4.776587 4.196498 6.293954 6.688641 1.017059 0.000000 4.983235 4.239855 5.492305 6.364332 3.444437 9.167411 0.966185 1.530330 7.158692 7.031913 0.000000 3.760784 3.696110 3.353392 1.667369 4.491474 4.734711 6.736798 7.088838 1.026347 1.645698 7.382864 0.000000 2.786221 1.806293 3.197611 3.418917 0.965686 6.795493 2.735492 3.218600 4.153178 4.194996 3.222994 4.222535 0.000000 3.307932 2.379082 3.722747 4.151581 1.558719 7.455121 1.751339 2.285997 4.938871 4.909741 2.279649 5.119702 0.985929 0.000000 4.092500 3.412049 3.831774 1.519362 3.217924 6.949216 4.534347 4.568857 2.548272 3.025324 5.330931 3.041231 2.709890 3.240116 0.000000 3.483953 2.669611 3.430933 2.048399 2.272450 6.831302 3.739425 3.889657 2.999478 3.303556 4.472171 3.310952 1.724521 2.299231 0.988699 0.000000 3.896326 4.673989 3.435994 4.882236 6.641228 0.965296 8.354566 9.025438 4.077245 3.401432 8.855628 3.811070 6.258878 6.989171 6.188459 6.136991 0.000000 3.373197 4.121835 3.129275 4.684632 5.963379 1.547655 7.894020 8.590074 3.981731 3.418877 8.327388 3.539512 5.686545 6.456621 5.898245 5.732217 0.981641 0.000000 2.842440 3.328340 1.899963 3.077580 5.347367 3.229473 6.401786 6.942157 2.581907 1.566945 7.091371 3.009125 4.661934 5.227576 4.166868 4.218076 2.707714 2.938127 0.000000 3.617208 4.082484 2.649929 3.613873 6.095365 3.623879 6.793441 7.287967 3.144462 2.165617 7.533176 3.742622 5.333239 5.793708 4.630902 4.783992 3.238322 3.676164 0.965542 0.000000 3.090714 3.750952 2.296195 3.695603 5.823318 2.272243 7.129488 7.728925 3.016718 2.092432 7.749187 3.167415 5.243882 5.879593 4.914362 4.929251 1.732665 2.106667 0.990549 1.573828 0.000000 2.708009 3.211262 2.949273 4.380200 4.598804 3.250125 6.936210 7.639440 3.979430 3.696232 7.247721 3.317608 4.555688 5.384912 5.295720 4.915049 2.762797 1.804003 3.664146 4.592583 3.222945 0.000000 1.730570 2.272580 2.112013 4.015308 3.914176 3.481211 6.012615 6.744602 3.784563 3.400481 6.335849 3.319201 3.760289 4.523977 4.759626 4.275003 3.053760 2.217961 3.246171 4.176173 3.021181 0.990774 0.000000 3.224250 3.690337 3.668197 5.219238 4.843021 3.778724 7.246821 7.989747 4.885622 4.645087 7.438192 4.171793 4.946328 5.735621 6.012942 5.537552 3.459438 2.480182 4.572972 5.489014 4.109028 0.964994 1.571076 0.000000 4.151317 4.148496 4.035176 3.037877 4.688680 4.785192 7.405554 7.826542 2.560598 3.008880 7.903594 1.534870 4.706661 5.682438 4.142904 4.191933 3.887969 3.351794 4.040896 4.887556 3.891026 2.717369 3.097639 3.355971 0.000000 4.929543 5.028858 4.736531 3.700689 5.652553 4.783485 8.352516 8.768377 3.044876 3.473329 8.861755 2.077684 5.665201 6.637417 4.922990 5.075117 3.874889 3.460745 4.448542 5.222154 4.151666 3.178616 3.745682 3.770843 0.965907 0.000000 3.540663 3.693844 3.538773 3.435867 4.529956 4.120228 7.204480 7.733899 2.963589 3.109747 7.636008 2.031406 4.544850 5.502551 4.498294 4.364034 3.307221 2.602386 3.785360 4.701024 3.506837 1.740269 2.233852 2.384954 0.987354 1.559501 0.000000 4.846179 4.115680 4.670330 2.067967 3.422999 7.640874 4.984031 4.899276 3.032426 3.716060 5.719646 3.355225 3.157652 3.695627 0.966031 1.558674 6.830516 6.491062 4.999993 5.491936 5.680069 5.763467 5.324235 6.424407 4.266899 5.010973 4.763168 0.000000 H19O9(1+) 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2674,-1.647,.0535;1.0446,-1.1179,-.223;-.1064,-1.1842,.8254;.1935,2.0311,.5615;2.5648,-.0849,-1.7146;-3.8395,-1.9915,.9573;4.8056,-1.1303,.285;5.4564,-.4292,.4209;-.8234,1.9279,.6809;-1.0064,1.0922,1.231;5.2358,-1.7515,-.3172;-1.2456,1.7831,-.2434;2.4735,-.1497,-.7555;3.3333,-.5001,-.4236;1.699,2.1702,.4115;2.0314,1.3559,-.0402;-3.539,-1.1134,.6918;-3.0748,-1.246,-.1629;-1.3092,-.2574,1.9673;-1.3828,-.1991,2.9283;-2.1758,-.5968,1.6283;-1.8903,-1.209,-1.5231;-1.0496,-1.4311,-1.0481;-1.9335,-1.7814,-2.2988;-1.8449,1.5059,-1.6289;-2.7468,1.8481,-1.6782;-1.924,.5233,-1.6853;1.9161,2.9042,-.1778; 0.9724132 0.4214014 0.3832483 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= 312 RedAO= T EigKep= 1.91D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.767176358914 -688.767176359 1 6.863512208404e+02 -2.802765880656e+03 8.337063588566e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT82.700S Tue Aug 1 12:44:03 2023 -19.17500 -19.14206 -19.14143 -19.13806 -19.13787 -19.13588 -19.13353 -19.12952 -19.11857 -1.07999 -1.03525 -1.03352 -1.02996 -1.02670 -1.01695 -1.01581 -1.01140 -0.99981 -0.57737 -0.57393 -0.55659 -0.54848 -0.54634 -0.54405 -0.54260 -0.53972 -0.53427 -0.52730 -0.44784 -0.44117 -0.43049 -0.41532 -0.40947 -0.40215 -0.39873 -0.39106 -0.37734 -0.34628 -0.33961 -0.33822 -0.33718 -0.33425 -0.33204 -0.32841 -0.32155 0.00084 0.02283 0.04484 0.04761 0.05970 0.07074 0.08018 0.09486 0.10356 0.10911 0.11870 0.12211 0.12681 0.13950 0.14036 0.14266 0.15047 0.15484 0.16022 0.16451 0.16541 0.17740 0.18573 0.19229 0.19922 0.20599 0.21056 0.21583 0.22011 0.22069 0.23336 0.24063 0.24381 0.25376 0.25851 0.26268 0.26475 0.27163 0.27564 0.28069 0.28381 0.29153 0.29921 0.30951 0.31125 0.32543 0.33496 0.34268 0.36238 0.37207 0.39308 0.43170 0.45262 0.45881 0.47725 0.49032 0.50006 0.50455 0.51187 0.52373 0.52979 0.53991 0.54153 0.55538 0.57256 0.57874 0.59847 0.60553 0.61280 0.64667 0.65488 0.65919 0.68610 0.68882 0.89369 0.90697 0.91608 0.93377 0.94330 0.95487 0.98178 0.98775 0.99927 1.01031 1.01859 1.02515 1.02874 1.04282 1.04549 1.05033 1.06559 1.06709 1.07478 1.07878 1.08724 1.09508 1.10465 1.10849 1.12327 1.13179 1.16410 1.18666 1.21101 1.23410 1.24594 1.26158 1.26472 1.27353 1.28866 1.29744 1.31349 1.32150 1.32458 1.33174 1.35556 1.36648 1.37030 1.38951 1.40160 1.41172 1.42396 1.44132 1.46034 1.46713 1.47788 1.53059 1.53928 1.54652 1.57018 1.58507 1.59126 1.60841 1.61356 1.62447 1.63195 1.64841 1.67505 1.68948 1.71832 1.72345 1.75335 1.77155 1.78442 1.79897 1.83644 1.87343 1.89592 1.96795 2.00916 2.01232 2.02285 2.03075 2.04142 2.05652 2.08703 2.12011 2.21128 2.24008 2.24794 2.28320 2.29330 2.30588 2.34312 2.36536 2.39000 2.41212 2.44509 2.54228 2.55405 2.56073 2.56449 2.57313 2.60664 2.61296 2.65110 2.68876 2.69833 2.72027 2.73247 2.74369 2.76381 2.77023 2.77740 2.82583 2.87235 2.87775 3.06955 3.07715 3.08434 3.10282 3.10424 3.12006 3.12630 3.12887 3.14555 3.14949 3.15334 3.16333 3.16800 3.17988 3.19361 3.21738 3.27136 3.28412 3.28812 3.29353 3.30087 3.30261 3.31394 3.31996 3.33572 3.34902 3.51798 3.66503 3.67345 3.67895 3.69600 3.70287 3.71948 3.73176 3.75797 3.85542 3.86012 3.86743 3.90229 3.90757 3.91214 3.92374 3.93386 3.94586 3.95328 4.95720 4.96472 4.97893 4.99380 5.00987 5.02463 5.03768 5.04716 5.13298 5.36265 5.36643 5.37310 5.38781 5.41582 5.44550 5.46918 5.49102 5.58999 5.62526 5.64609 5.65179 5.66168 5.67016 5.67534 5.73215 5.74765 5.76861 49.85073 49.85884 49.87046 49.89063 49.89754 49.91726 49.92799 49.93055 49.96839 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.730521 0.416497 0.341569 0.543897 0.327450 0.328219 -0.653523 0.329607 -0.687582 0.495243 0.330182 0.495755 -0.785920 0.470520 -0.763680 0.460478 -0.723086 0.396696 -0.749368 0.365587 0.420467 -0.737876 0.387553 0.355696 -0.720613 0.326805 0.426693 0.333254 1.00000 3.2718 0.3871 -3.2505 4.6282 0.7653 -48.4374 -41.8120 6.1122 -11.8363 1.1171 30.5933 -18.6094 -11.9839 6.1122 -11.8363 1.1171 237.8489 13.5868 13.8835 -13.0409 -43.0161 -54.6494 -24.9680 -21.4397 -24.1027 13.8936 -727.9775 -665.8304 -334.9815 -125.1154 -117.5119 80.5380 -18.2843 -58.4453 36.2871 -289.8121 -367.2735 -192.9307 5.5764 -33.4316 31.3226 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-001 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF128 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7671764 RMSD=4.807e-09 Dipole=1.1861385,-1.0921425,-0.8461113 Quadrupole=7.0763706,3.9684794,-11.0448501,-19.8048353,2.5868012,0.1759275 PG=C01 [X(H19O9)] 0 -1.1082262808 -1.2941050962 0.128434126 0 -0.1662689561 -1.5630183925 0.1006424202 0 -1.1547063119 -0.5599494876 0.7675938073 0 1.5020623932 1.2919498156 0.6679157331 0 1.8713084651 -2.2857991296 -0.8633544354 0 -4.1300320736 1.6312374796 -0.2077167931 0 2.0789277575 -4.1840896592 1.679481079 0 2.9855454595 -4.1634283339 2.0129033384 0 0.7619547258 1.9829500814 0.4844594025 0 -0.0939243343 1.676496108 0.9404925493 0 2.0068471149 -5.0286362024 1.2157361771 0 0.5793976241 2.0025622237 -0.5253310182 0 1.5671052396 -2.0655965829 0.0263200083 0 1.7748627423 -2.8498592461 0.5865210606 0 2.5819577708 0.2652389881 0.9648193978 0 2.2724320294 -0.6052657968 0.6127681064 0 -3.227402004 1.9393720368 -0.3564089979 0 -2.8591415165 1.3408899912 -1.0418453772 0 -1.4493636845 1.1555235667 1.5292940415 0 -1.6503420494 1.444638918 2.4283446095 0 -2.1778345277 1.4879337131 0.9461803553 0 -1.8072838313 0.2300819186 -1.9979447512 0 -1.5446881647 -0.4262955942 -1.3037944448 0 -2.1038095273 -0.2758876184 -2.7642871999 0 0.2815171869 1.9678788762 -2.0306180267 0 -0.0171910675 2.8352580617 -2.3329459306 0 -0.4941891189 1.3647663912 -2.1275915711 0 3.3910739278 0.4718872003 0.4791813855 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1082,-1.2941,.1284;-.1663,-1.563,.1006;-1.1547,-.5599,.7676;1.5021,1.2919,.6679;1.8713,-2.2858,-.8634;-4.13,1.6312,-.2077;2.0789,-4.1841,1.6795;2.9855,-4.1634,2.0129;.762,1.9829,.4845;-.0939,1.6765,.9405;2.0068,-5.0286,1.2157;.5794,2.0026,-.5253;1.5671,-2.0656,.0263;1.7749,-2.8499,.5865;2.582,.2652,.9648;2.2724,-.6053,.6128;-3.2274,1.9394,-.3564;-2.8591,1.3409,-1.0418;-1.4494,1.1555,1.5293;-1.6503,1.4446,2.4283;-2.1778,1.4879,.9462;-1.8073,.2301,-1.9979;-1.5447,-.4263,-1.3038;-2.1038,-.2759,-2.7643;.2815,1.9679,-2.0306;-.0172,2.8353,-2.3329;-.4942,1.3648,-2.1276;3.3911,.4719,.4792; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF128 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 321 A 312 A 312 476 321 45 45 593.9531308349 28 28 28 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=141 Grimme-D3(BJ) -0.0243625382 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979985 0.000000 0.974510 1.558198 0.000000 3.713802 3.354992 3.240044 0.000000 3.293134 2.367155 3.846468 3.909145 0.000000 4.219234 5.099978 3.821661 5.709846 7.196466 0.000000 4.573369 3.795215 4.941894 5.598486 3.180035 8.713824 0.000000 5.342584 4.511409 5.628280 5.811270 3.611077 9.441438 0.966205 0.000000 3.789911 3.685486 3.196888 1.029027 4.611885 4.953216 6.418323 6.712560 0.000000 3.242332 3.347392 2.481298 1.664136 4.776587 4.196498 6.293954 6.688641 1.017059 0.000000 4.983235 4.239855 5.492305 6.364332 3.444437 9.167411 0.966185 1.530330 7.158692 7.031913 0.000000 3.760784 3.696110 3.353392 1.667369 4.491474 4.734711 6.736798 7.088838 1.026347 1.645698 7.382864 0.000000 2.786221 1.806293 3.197611 3.418917 0.965686 6.795493 2.735492 3.218600 4.153178 4.194996 3.222994 4.222535 0.000000 3.307932 2.379082 3.722747 4.151581 1.558719 7.455121 1.751339 2.285997 4.938871 4.909741 2.279649 5.119702 0.985929 0.000000 4.092500 3.412049 3.831774 1.519362 3.217924 6.949216 4.534347 4.568857 2.548272 3.025324 5.330931 3.041231 2.709890 3.240116 0.000000 3.483953 2.669611 3.430933 2.048399 2.272450 6.831302 3.739425 3.889657 2.999478 3.303556 4.472171 3.310952 1.724521 2.299231 0.988699 0.000000 3.896326 4.673989 3.435994 4.882236 6.641228 0.965296 8.354566 9.025438 4.077245 3.401432 8.855628 3.811070 6.258878 6.989171 6.188459 6.136991 0.000000 3.373197 4.121835 3.129275 4.684632 5.963379 1.547655 7.894020 8.590074 3.981731 3.418877 8.327388 3.539512 5.686545 6.456621 5.898245 5.732217 0.981641 0.000000 2.842440 3.328340 1.899963 3.077580 5.347367 3.229473 6.401786 6.942157 2.581907 1.566945 7.091371 3.009125 4.661934 5.227576 4.166868 4.218076 2.707714 2.938127 0.000000 3.617208 4.082484 2.649929 3.613873 6.095365 3.623879 6.793441 7.287967 3.144462 2.165617 7.533176 3.742622 5.333239 5.793708 4.630902 4.783992 3.238322 3.676164 0.965542 0.000000 3.090714 3.750952 2.296195 3.695603 5.823318 2.272243 7.129488 7.728925 3.016718 2.092432 7.749187 3.167415 5.243882 5.879593 4.914362 4.929251 1.732665 2.106667 0.990549 1.573828 0.000000 2.708009 3.211262 2.949273 4.380200 4.598804 3.250125 6.936210 7.639440 3.979430 3.696232 7.247721 3.317608 4.555688 5.384912 5.295720 4.915049 2.762797 1.804003 3.664146 4.592583 3.222945 0.000000 1.730570 2.272580 2.112013 4.015308 3.914176 3.481211 6.012615 6.744602 3.784563 3.400481 6.335849 3.319201 3.760289 4.523977 4.759626 4.275003 3.053760 2.217961 3.246171 4.176173 3.021181 0.990774 0.000000 3.224250 3.690337 3.668197 5.219238 4.843021 3.778724 7.246821 7.989747 4.885622 4.645087 7.438192 4.171793 4.946328 5.735621 6.012942 5.537552 3.459438 2.480182 4.572972 5.489014 4.109028 0.964994 1.571076 0.000000 4.151317 4.148496 4.035176 3.037877 4.688680 4.785192 7.405554 7.826542 2.560598 3.008880 7.903594 1.534870 4.706661 5.682438 4.142904 4.191933 3.887969 3.351794 4.040896 4.887556 3.891026 2.717369 3.097639 3.355971 0.000000 4.929543 5.028858 4.736531 3.700689 5.652553 4.783485 8.352516 8.768377 3.044876 3.473329 8.861755 2.077684 5.665201 6.637417 4.922990 5.075117 3.874889 3.460745 4.448542 5.222154 4.151666 3.178616 3.745682 3.770843 0.965907 0.000000 3.540663 3.693844 3.538773 3.435867 4.529956 4.120228 7.204480 7.733899 2.963589 3.109747 7.636008 2.031406 4.544850 5.502551 4.498294 4.364034 3.307221 2.602386 3.785360 4.701024 3.506837 1.740269 2.233852 2.384954 0.987354 1.559501 0.000000 4.846179 4.115680 4.670330 2.067967 3.422999 7.640874 4.984031 4.899276 3.032426 3.716060 5.719646 3.355225 3.157652 3.695627 0.966031 1.558674 6.830516 6.491062 4.999993 5.491936 5.680069 5.763467 5.324235 6.424407 4.266899 5.010973 4.763168 0.000000 H19O9(1+) 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2674,-1.647,.0535;1.0446,-1.1179,-.223;-.1064,-1.1842,.8254;.1935,2.0311,.5615;2.5648,-.0849,-1.7146;-3.8395,-1.9915,.9573;4.8056,-1.1303,.285;5.4564,-.4292,.4209;-.8234,1.9279,.6809;-1.0064,1.0922,1.231;5.2358,-1.7515,-.3172;-1.2456,1.7831,-.2434;2.4735,-.1497,-.7555;3.3333,-.5001,-.4236;1.699,2.1702,.4115;2.0314,1.3559,-.0402;-3.539,-1.1134,.6918;-3.0748,-1.246,-.1629;-1.3092,-.2574,1.9673;-1.3828,-.1991,2.9283;-2.1758,-.5968,1.6283;-1.8903,-1.209,-1.5231;-1.0496,-1.4311,-1.0481;-1.9335,-1.7814,-2.2988;-1.8449,1.5059,-1.6289;-2.7468,1.8481,-1.6782;-1.924,.5233,-1.6853;1.9161,2.9042,-.1778; 0.9724132 0.4214014 0.3832483 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= 312 RedAO= T EigKep= 1.91D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.767176358914 -688.767176359 1 6.863512208404e+02 -2.802765880656e+03 8.337063588566e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT1388.900S Tue Aug 1 12:47:21 2023 -19.17500 -19.14206 -19.14143 -19.13806 -19.13787 -19.13588 -19.13353 -19.12952 -19.11857 -1.07999 -1.03525 -1.03352 -1.02996 -1.02670 -1.01695 -1.01581 -1.01140 -0.99981 -0.57737 -0.57393 -0.55659 -0.54848 -0.54634 -0.54405 -0.54260 -0.53972 -0.53427 -0.52730 -0.44784 -0.44117 -0.43049 -0.41532 -0.40947 -0.40215 -0.39873 -0.39106 -0.37734 -0.34628 -0.33961 -0.33822 -0.33718 -0.33425 -0.33204 -0.32841 -0.32155 0.00084 0.02283 0.04484 0.04761 0.05970 0.07074 0.08018 0.09486 0.10356 0.10911 0.11870 0.12211 0.12681 0.13950 0.14036 0.14266 0.15047 0.15484 0.16022 0.16451 0.16541 0.17740 0.18573 0.19229 0.19922 0.20599 0.21056 0.21583 0.22011 0.22069 0.23336 0.24063 0.24381 0.25376 0.25851 0.26268 0.26475 0.27163 0.27564 0.28069 0.28381 0.29153 0.29921 0.30951 0.31125 0.32543 0.33496 0.34268 0.36238 0.37207 0.39308 0.43170 0.45262 0.45881 0.47725 0.49032 0.50006 0.50455 0.51187 0.52373 0.52979 0.53991 0.54153 0.55538 0.57256 0.57874 0.59847 0.60553 0.61280 0.64667 0.65488 0.65919 0.68610 0.68882 0.89369 0.90697 0.91608 0.93377 0.94330 0.95487 0.98178 0.98775 0.99927 1.01031 1.01859 1.02515 1.02874 1.04282 1.04549 1.05033 1.06559 1.06709 1.07478 1.07878 1.08724 1.09508 1.10465 1.10849 1.12327 1.13179 1.16410 1.18666 1.21101 1.23410 1.24594 1.26158 1.26472 1.27353 1.28866 1.29744 1.31349 1.32150 1.32458 1.33174 1.35556 1.36648 1.37030 1.38951 1.40160 1.41172 1.42396 1.44132 1.46034 1.46713 1.47788 1.53059 1.53928 1.54652 1.57018 1.58507 1.59126 1.60841 1.61356 1.62447 1.63195 1.64841 1.67505 1.68948 1.71832 1.72345 1.75335 1.77155 1.78442 1.79897 1.83644 1.87343 1.89592 1.96795 2.00916 2.01232 2.02285 2.03075 2.04142 2.05652 2.08703 2.12011 2.21128 2.24008 2.24794 2.28320 2.29330 2.30588 2.34312 2.36536 2.39000 2.41212 2.44509 2.54228 2.55405 2.56073 2.56449 2.57313 2.60664 2.61296 2.65110 2.68876 2.69833 2.72027 2.73247 2.74369 2.76381 2.77023 2.77740 2.82583 2.87235 2.87775 3.06955 3.07715 3.08434 3.10282 3.10424 3.12006 3.12630 3.12887 3.14555 3.14949 3.15334 3.16333 3.16800 3.17988 3.19361 3.21738 3.27136 3.28412 3.28812 3.29353 3.30087 3.30261 3.31394 3.31996 3.33572 3.34902 3.51798 3.66503 3.67345 3.67895 3.69600 3.70287 3.71948 3.73176 3.75797 3.85542 3.86012 3.86743 3.90229 3.90757 3.91214 3.92374 3.93386 3.94586 3.95328 4.95720 4.96472 4.97893 4.99380 5.00987 5.02463 5.03768 5.04716 5.13298 5.36265 5.36643 5.37310 5.38781 5.41582 5.44550 5.46918 5.49102 5.58999 5.62526 5.64609 5.65179 5.66168 5.67016 5.67534 5.73215 5.74765 5.76861 49.85073 49.85884 49.87046 49.89063 49.89754 49.91726 49.92799 49.93055 49.96839 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.730521 0.416497 0.341569 0.543897 0.327450 0.328219 -0.653523 0.329607 -0.687582 0.495243 0.330182 0.495755 -0.785920 0.470520 -0.763680 0.460478 -0.723086 0.396696 -0.749368 0.365587 0.420467 -0.737876 0.387553 0.355696 -0.720613 0.326805 0.426693 0.333254 1.00000 3.2718 0.3871 -3.2505 4.6282 0.7653 -48.4374 -41.8120 6.1122 -11.8363 1.1171 30.5933 -18.6094 -11.9839 6.1122 -11.8363 1.1171 237.8489 13.5868 13.8835 -13.0409 -43.0161 -54.6494 -24.9680 -21.4397 -24.1027 13.8936 -727.9775 -665.8304 -334.9815 -125.1154 -117.5119 80.5380 -18.2843 -58.4453 36.2871 -289.8121 -367.2735 -192.9307 5.5764 -33.4316 31.3226 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-001 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/CONF128 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7671764 RMSD=4.807e-09 Dipole=1.1861385,-1.0921425,-0.8461113 Quadrupole=7.0763706,3.9684794,-11.0448501,-19.8048353,2.5868012,0.1759275 PG=C01 [X(H19O9)] 0 -1.1082262808 -1.2941050962 0.128434126 0 -0.1662689561 -1.5630183925 0.1006424202 0 -1.1547063119 -0.5599494876 0.7675938073 0 1.5020623932 1.2919498156 0.6679157331 0 1.8713084651 -2.2857991296 -0.8633544354 0 -4.1300320736 1.6312374796 -0.2077167931 0 2.0789277575 -4.1840896592 1.679481079 0 2.9855454595 -4.1634283339 2.0129033384 0 0.7619547258 1.9829500814 0.4844594025 0 -0.0939243343 1.676496108 0.9404925493 0 2.0068471149 -5.0286362024 1.2157361771 0 0.5793976241 2.0025622237 -0.5253310182 0 1.5671052396 -2.0655965829 0.0263200083 0 1.7748627423 -2.8498592461 0.5865210606 0 2.5819577708 0.2652389881 0.9648193978 0 2.2724320294 -0.6052657968 0.6127681064 0 -3.227402004 1.9393720368 -0.3564089979 0 -2.8591415165 1.3408899912 -1.0418453772 0 -1.4493636845 1.1555235667 1.5292940415 0 -1.6503420494 1.444638918 2.4283446095 0 -2.1778345277 1.4879337131 0.9461803553 0 -1.8072838313 0.2300819186 -1.9979447512 0 -1.5446881647 -0.4262955942 -1.3037944448 0 -2.1038095273 -0.2758876184 -2.7642871999 0 0.2815171869 1.9678788762 -2.0306180267 0 -0.0171910675 2.8352580617 -2.3329459306 0 -0.4941891189 1.3647663912 -2.1275915711 0 3.3910739278 0.4718872003 0.4791813855 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1082,-1.2941,.1284;-.1663,-1.563,.1006;-1.1547,-.5599,.7676;1.5021,1.2919,.6679;1.8713,-2.2858,-.8634;-4.13,1.6312,-.2077;2.0789,-4.1841,1.6795;2.9855,-4.1634,2.0129;.762,1.9829,.4845;-.0939,1.6765,.9405;2.0068,-5.0286,1.2157;.5794,2.0026,-.5253;1.5671,-2.0656,.0263;1.7749,-2.8499,.5865;2.582,.2652,.9648;2.2724,-.6053,.6128;-3.2274,1.9394,-.3564;-2.8591,1.3409,-1.0418;-1.4494,1.1555,1.5293;-1.6503,1.4446,2.4283;-2.1778,1.4879,.9462;-1.8073,.2301,-1.9979;-1.5447,-.4263,-1.3038;-2.1038,-.2759,-2.7643;.2815,1.9679,-2.0306;-.0172,2.8353,-2.3329;-.4942,1.3648,-2.1276;3.3911,.4719,.4792; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF128 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 576 A 522 A 522 731 576 45 45 593.9531308349 28 28 28 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=141 Grimme-D3(BJ) -0.0243625382 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979985 0.000000 0.974510 1.558198 0.000000 3.713802 3.354992 3.240044 0.000000 3.293134 2.367155 3.846468 3.909145 0.000000 4.219234 5.099978 3.821661 5.709846 7.196466 0.000000 4.573369 3.795215 4.941894 5.598486 3.180035 8.713824 0.000000 5.342584 4.511409 5.628280 5.811270 3.611077 9.441438 0.966205 0.000000 3.789911 3.685486 3.196888 1.029027 4.611885 4.953216 6.418323 6.712560 0.000000 3.242332 3.347392 2.481298 1.664136 4.776587 4.196498 6.293954 6.688641 1.017059 0.000000 4.983235 4.239855 5.492305 6.364332 3.444437 9.167411 0.966185 1.530330 7.158692 7.031913 0.000000 3.760784 3.696110 3.353392 1.667369 4.491474 4.734711 6.736798 7.088838 1.026347 1.645698 7.382864 0.000000 2.786221 1.806293 3.197611 3.418917 0.965686 6.795493 2.735492 3.218600 4.153178 4.194996 3.222994 4.222535 0.000000 3.307932 2.379082 3.722747 4.151581 1.558719 7.455121 1.751339 2.285997 4.938871 4.909741 2.279649 5.119702 0.985929 0.000000 4.092500 3.412049 3.831774 1.519362 3.217924 6.949216 4.534347 4.568857 2.548272 3.025324 5.330931 3.041231 2.709890 3.240116 0.000000 3.483953 2.669611 3.430933 2.048399 2.272450 6.831302 3.739425 3.889657 2.999478 3.303556 4.472171 3.310952 1.724521 2.299231 0.988699 0.000000 3.896326 4.673989 3.435994 4.882236 6.641228 0.965296 8.354566 9.025438 4.077245 3.401432 8.855628 3.811070 6.258878 6.989171 6.188459 6.136991 0.000000 3.373197 4.121835 3.129275 4.684632 5.963379 1.547655 7.894020 8.590074 3.981731 3.418877 8.327388 3.539512 5.686545 6.456621 5.898245 5.732217 0.981641 0.000000 2.842440 3.328340 1.899963 3.077580 5.347367 3.229473 6.401786 6.942157 2.581907 1.566945 7.091371 3.009125 4.661934 5.227576 4.166868 4.218076 2.707714 2.938127 0.000000 3.617208 4.082484 2.649929 3.613873 6.095365 3.623879 6.793441 7.287967 3.144462 2.165617 7.533176 3.742622 5.333239 5.793708 4.630902 4.783992 3.238322 3.676164 0.965542 0.000000 3.090714 3.750952 2.296195 3.695603 5.823318 2.272243 7.129488 7.728925 3.016718 2.092432 7.749187 3.167415 5.243882 5.879593 4.914362 4.929251 1.732665 2.106667 0.990549 1.573828 0.000000 2.708009 3.211262 2.949273 4.380200 4.598804 3.250125 6.936210 7.639440 3.979430 3.696232 7.247721 3.317608 4.555688 5.384912 5.295720 4.915049 2.762797 1.804003 3.664146 4.592583 3.222945 0.000000 1.730570 2.272580 2.112013 4.015308 3.914176 3.481211 6.012615 6.744602 3.784563 3.400481 6.335849 3.319201 3.760289 4.523977 4.759626 4.275003 3.053760 2.217961 3.246171 4.176173 3.021181 0.990774 0.000000 3.224250 3.690337 3.668197 5.219238 4.843021 3.778724 7.246821 7.989747 4.885622 4.645087 7.438192 4.171793 4.946328 5.735621 6.012942 5.537552 3.459438 2.480182 4.572972 5.489014 4.109028 0.964994 1.571076 0.000000 4.151317 4.148496 4.035176 3.037877 4.688680 4.785192 7.405554 7.826542 2.560598 3.008880 7.903594 1.534870 4.706661 5.682438 4.142904 4.191933 3.887969 3.351794 4.040896 4.887556 3.891026 2.717369 3.097639 3.355971 0.000000 4.929543 5.028858 4.736531 3.700689 5.652553 4.783485 8.352516 8.768377 3.044876 3.473329 8.861755 2.077684 5.665201 6.637417 4.922990 5.075117 3.874889 3.460745 4.448542 5.222154 4.151666 3.178616 3.745682 3.770843 0.965907 0.000000 3.540663 3.693844 3.538773 3.435867 4.529956 4.120228 7.204480 7.733899 2.963589 3.109747 7.636008 2.031406 4.544850 5.502551 4.498294 4.364034 3.307221 2.602386 3.785360 4.701024 3.506837 1.740269 2.233852 2.384954 0.987354 1.559501 0.000000 4.846179 4.115680 4.670330 2.067967 3.422999 7.640874 4.984031 4.899276 3.032426 3.716060 5.719646 3.355225 3.157652 3.695627 0.966031 1.558674 6.830516 6.491062 4.999993 5.491936 5.680069 5.763467 5.324235 6.424407 4.266899 5.010973 4.763168 0.000000 H19O9(1+) 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2674,-1.647,.0535;1.0446,-1.1179,-.223;-.1064,-1.1842,.8254;.1935,2.0311,.5615;2.5648,-.0849,-1.7146;-3.8395,-1.9915,.9573;4.8056,-1.1303,.285;5.4564,-.4292,.4209;-.8234,1.9279,.6809;-1.0064,1.0922,1.231;5.2358,-1.7515,-.3172;-1.2456,1.7831,-.2434;2.4735,-.1497,-.7555;3.3333,-.5001,-.4236;1.699,2.1702,.4115;2.0314,1.3559,-.0402;-3.539,-1.1134,.6918;-3.0748,-1.246,-.1629;-1.3092,-.2574,1.9673;-1.3828,-.1991,2.9283;-2.1758,-.5968,1.6283;-1.8903,-1.209,-1.5231;-1.0496,-1.4311,-1.0481;-1.9335,-1.7814,-2.2988;-1.8449,1.5059,-1.6289;-2.7468,1.8481,-1.6782;-1.924,.5233,-1.6853;1.9161,2.9042,-.1778; 0.9724132 0.4214014 0.3832483 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= 522 RedAO= T EigKep= 1.12D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 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= 569 569 569 569 569 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.774680256215 -688.791528392774 -0.016848136559 -688.791591688021 -0.000063295247 -688.791603509289 -0.000011821268 -688.791609969922 -0.000006460633 -688.791610020931 -0.000000051008 -688.791610053773 -0.000000032842 -688.791610053840 -0.000000000067 -688.791610053970 -0.000000000131 -688.791610054 9 6.862936588747e+02 -2.802862831464e+03 8.338364379352e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 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. PT1323.500S Tue Aug 1 12:50:07 2023 -19.17460 -19.14176 -19.14115 -19.13790 -19.13777 -19.13562 -19.13325 -19.12937 -19.11859 -1.07913 -1.03440 -1.03267 -1.02910 -1.02573 -1.01604 -1.01489 -1.01045 -0.99893 -0.57640 -0.57300 -0.55560 -0.54746 -0.54536 -0.54320 -0.54149 -0.53873 -0.53328 -0.52639 -0.44780 -0.44118 -0.43047 -0.41546 -0.40975 -0.40225 -0.39900 -0.39120 -0.37758 -0.34663 -0.33991 -0.33855 -0.33745 -0.33444 -0.33224 -0.32868 -0.32191 -0.00023 0.02160 0.04347 0.04558 0.05822 0.06884 0.07849 0.09326 0.10227 0.10786 0.11706 0.12061 0.12597 0.13817 0.13892 0.14155 0.14914 0.15361 0.15860 0.16284 0.16338 0.17492 0.18334 0.18963 0.19726 0.20374 0.20751 0.21104 0.21643 0.21784 0.22891 0.23714 0.24003 0.24989 0.25486 0.25885 0.26079 0.26958 0.27114 0.27797 0.28114 0.28709 0.29494 0.30435 0.30930 0.31815 0.32561 0.33087 0.35054 0.35903 0.37785 0.41113 0.43896 0.44697 0.46036 0.46707 0.47928 0.48229 0.48998 0.50239 0.50561 0.50673 0.51544 0.52030 0.52867 0.53730 0.54262 0.54842 0.55828 0.57183 0.58003 0.58656 0.59276 0.61267 0.62299 0.62679 0.63830 0.64620 0.64880 0.66318 0.67803 0.68418 0.70261 0.70481 0.71647 0.73049 0.73419 0.74592 0.75880 0.77292 0.77732 0.78853 0.80860 0.81586 0.82507 0.83106 0.83818 0.84616 0.85365 0.86027 0.86631 0.87400 0.88121 0.89235 0.89992 0.90808 0.91354 0.92672 0.93081 0.93918 0.94668 0.95476 0.96306 0.97242 0.97372 0.98218 0.98709 0.99532 1.00443 1.01141 1.01834 1.02243 1.03621 1.04386 1.05160 1.05888 1.06252 1.07346 1.07801 1.09396 1.09777 1.10365 1.10991 1.11560 1.13586 1.13962 1.14154 1.15131 1.15718 1.15954 1.16808 1.18110 1.19798 1.20122 1.21374 1.22129 1.22866 1.23507 1.25147 1.27119 1.27781 1.28296 1.29714 1.30979 1.31518 1.32503 1.33807 1.34780 1.35293 1.36341 1.38072 1.39100 1.40338 1.41879 1.43403 1.44521 1.45480 1.45684 1.46965 1.49932 1.52896 1.53253 1.54381 1.54919 1.55723 1.55799 1.56681 1.59195 1.59571 1.60982 1.61915 1.63128 1.64972 1.66689 1.67261 1.69409 1.70567 1.74012 1.74666 1.78140 1.79483 1.80191 1.80765 1.82610 1.86932 1.90152 1.90801 1.96489 1.99816 2.04213 2.06567 2.12604 2.14193 2.17363 2.19587 2.22438 2.26231 2.27118 2.30931 2.31519 2.33766 2.37826 2.67095 2.68452 2.70499 2.71122 2.71998 2.74163 2.76134 2.77309 2.78306 2.80634 2.83691 2.84818 2.86002 2.88374 2.91066 2.93345 2.93773 3.01395 3.04164 3.08565 3.11111 3.11845 3.12420 3.14719 3.15663 3.17005 3.19201 3.20705 3.21691 3.24628 3.25300 3.26318 3.27851 3.29087 3.30358 3.30560 3.31382 3.32673 3.33882 3.34296 3.34862 3.36576 3.38157 3.38507 3.39204 3.41062 3.42315 3.44631 3.45257 3.46217 3.46868 3.47234 3.48700 3.49491 3.51396 3.51972 3.53968 3.55196 3.55258 3.56938 3.57706 3.58876 3.60958 3.62185 3.66592 3.77257 3.81372 3.83687 3.83923 3.86073 3.86445 3.92669 3.94897 3.97640 4.00264 4.01040 4.01763 4.02174 4.02528 4.03334 4.04197 4.08627 4.12341 4.12978 4.15705 4.16844 4.17749 4.18633 4.19950 4.20961 4.22115 4.24379 4.29394 4.30751 4.32587 4.33348 4.33680 4.36293 4.38845 4.40686 4.42666 4.45241 4.55590 4.61821 4.63005 4.63394 4.64124 4.64354 4.65515 4.69191 4.75529 4.75842 4.80823 4.82936 4.84183 4.85683 4.86414 4.87789 4.89750 4.91245 4.93088 5.02793 5.05828 5.06352 5.07755 5.09256 5.10412 5.13404 5.14546 5.15132 5.15581 5.16377 5.19187 5.21320 5.21383 5.21827 5.23349 5.24535 5.27100 5.27596 5.28280 5.29175 5.29291 5.30849 5.32185 5.33679 5.35815 5.36799 5.38688 5.38940 5.39438 5.40149 5.41493 5.42213 5.43274 5.43573 5.44858 5.45740 5.47154 5.47547 5.50235 5.51542 5.53683 5.54912 5.56259 5.56822 5.57994 5.58157 5.58435 5.58961 5.60100 5.60712 5.61248 5.62578 5.64853 5.65151 5.66521 5.69451 5.70253 5.70535 5.72051 5.73964 5.75901 5.77837 5.78222 5.79741 5.84659 5.86126 5.87340 5.91284 5.94130 5.96316 6.73282 6.77021 6.91766 6.92456 6.94927 6.95213 6.96897 6.98036 6.98350 6.99600 6.99944 7.00579 7.02192 7.03567 7.04256 7.05843 7.09609 7.12818 7.16147 14.36359 14.37277 14.37316 14.38049 14.38531 14.38768 14.39082 14.39533 14.39694 14.40218 14.40995 14.41047 14.41958 14.42602 14.42940 14.43304 14.44231 14.44624 14.45280 14.45529 14.46039 14.47115 14.47926 14.47950 14.49453 14.50913 14.53488 14.63781 14.66247 14.66843 14.67241 14.67458 14.67848 14.68518 14.70438 14.85230 14.88053 15.03977 15.04195 15.04509 15.05076 15.05244 15.06440 15.06493 15.07443 49.95583 49.98620 50.00738 50.01180 50.02372 50.03725 50.05480 50.06735 50.07694 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.847551 0.484642 0.368304 0.654573 0.291879 0.296043 -0.627962 0.306231 -0.883145 0.592882 0.306993 0.628301 -0.814466 0.519809 -0.846498 0.540049 -0.773254 0.457195 -0.753923 0.316540 0.474532 -0.762489 0.469894 0.313565 -0.805995 0.300052 0.489137 0.304661 1.00000 3.1554 0.4951 -3.0583 4.4220 0.0391 -47.7638 -41.4700 5.7033 -11.3429 1.1772 29.7707 -18.0323 -11.7384 5.7033 -11.3429 1.1772 229.5844 14.2519 13.8280 -12.3587 -41.6619 -51.8821 -24.6697 -20.5955 -23.4937 13.7396 -760.2038 -659.0930 -333.7847 -123.2449 -113.2697 77.2409 -17.3816 -57.0514 35.7273 -291.0403 -366.0812 -190.8759 5.4040 -31.8822 30.8852 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-001 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF128 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7916101 RMSD=4.551e-09 Dipole=1.1736514,-1.015478,-0.786219 Quadrupole=6.6899848,4.0372055,-10.7271903,-19.18089,2.6055628,0.0889567 PG=C01 [X(H19O9)] 0 -1.1082262808 -1.2941050962 0.128434126 0 -0.1662689561 -1.5630183925 0.1006424202 0 -1.1547063119 -0.5599494876 0.7675938073 0 1.5020623932 1.2919498156 0.6679157331 0 1.8713084651 -2.2857991296 -0.8633544354 0 -4.1300320736 1.6312374796 -0.2077167931 0 2.0789277575 -4.1840896592 1.679481079 0 2.9855454595 -4.1634283339 2.0129033384 0 0.7619547258 1.9829500814 0.4844594025 0 -0.0939243343 1.676496108 0.9404925493 0 2.0068471149 -5.0286362024 1.2157361771 0 0.5793976241 2.0025622237 -0.5253310182 0 1.5671052396 -2.0655965829 0.0263200083 0 1.7748627423 -2.8498592461 0.5865210606 0 2.5819577708 0.2652389881 0.9648193978 0 2.2724320294 -0.6052657968 0.6127681064 0 -3.227402004 1.9393720368 -0.3564089979 0 -2.8591415165 1.3408899912 -1.0418453772 0 -1.4493636845 1.1555235667 1.5292940415 0 -1.6503420494 1.444638918 2.4283446095 0 -2.1778345277 1.4879337131 0.9461803553 0 -1.8072838313 0.2300819186 -1.9979447512 0 -1.5446881647 -0.4262955942 -1.3037944448 0 -2.1038095273 -0.2758876184 -2.7642871999 0 0.2815171869 1.9678788762 -2.0306180267 0 -0.0171910675 2.8352580617 -2.3329459306 0 -0.4941891189 1.3647663912 -2.1275915711 0 3.3910739278 0.4718872003 0.4791813855