Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF121 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2468,-.3756,1.6032;1.6921,-.2578,.7189;1.8907,-.8195,2.1645;-.2754,-1.3009,1.2292;-2.9507,.4055,2.2899;2.0249,-2.1584,-2.9897;.7279,2.2374,2.0963;1.4339,2.6936,1.6262;-1.2855,2.1864,.3322;-.5587,2.2667,.9998;.9622,1.2851,2.0144;-1.644,3.0734,.2261;-2.9569,.2739,1.337;-2.4101,1.0081,.9844;-1.1075,-1.7225,.9384;-1.7973,-1.0441,1.1034;1.8262,-2.3998,-2.0798;.8658,-2.2268,-1.9888;.0009,1.0742,-1.8786;-.4532,1.5101,-1.1324;-.3783,.1767,-1.9031;-.775,-1.6235,-1.692;-1.5214,-2.0486,-2.1251;-.941,-1.6975,-.7145;2.3079,.0253,-.7831;2.2622,-.8534,-1.2117;1.5503,.5067,-1.1827; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211518/Gau-15911.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211518/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF #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 9Agua-solo CONF121 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 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 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 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 5 6 7 7 7 9 9 9 9 13 13 15 15 17 17 18 19 19 19 21 22 22 25 25 2 3 4 11 25 15 13 17 8 10 11 10 12 14 20 14 16 16 24 18 26 22 20 21 27 22 23 24 26 27 0.9971 0.9626 1.8202 1.7344 1.6479 0.9771 0.9619 0.9621 0.963 1.6907 0.9841 0.9901 0.9626 1.7546 1.8153 0.981 1.7709 0.9815 1.6614 0.9801 1.8261 1.7732 0.9762 0.9746 1.7908 1.8555 0.962 0.9943 0.9788 0.9825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 8 8 10 10 10 10 12 12 14 5 5 14 4 4 16 6 6 18 20 20 21 18 18 18 21 21 23 2 2 26 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 4 11 4 11 11 10 11 11 12 14 20 14 20 20 14 16 16 16 24 24 18 26 26 21 27 27 21 23 24 23 24 24 26 27 27 105.8401 104.5507 99.8101 116.4067 114.4 113.4689 103.4803 104.0751 98.2782 105.8472 105.9233 103.7508 114.903 115.1574 110.0904 104.4806 103.1929 98.3164 104.4923 101.7821 103.136 104.2347 100.8297 92.311 104.4462 104.2987 93.1291 96.5007 119.4892 107.0793 122.9206 102.6955 106.2691 103.1465 99.5957 103.0473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 7 1 9 13 17 9 19 15 17 19 1 1 7 1 9 13 17 9 19 15 17 19 2 4 10 11 14 16 18 20 21 24 26 27 2 4 10 11 14 16 18 20 21 24 26 27 25 15 9 7 13 15 22 19 22 22 25 25 25 15 9 7 13 15 22 19 22 22 25 25 8 5 4 5 1 7 1 1 1 2 4 4 8 5 4 5 1 7 1 1 1 2 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.6339 174.3461 176.6042 173.9526 176.4502 171.5553 175.8449 168.2355 174.9741 173.9455 171.3893 184.5814 172.7308 182.1109 189.204 182.5928 182.9691 173.212 177.3605 185.896 181.2504 189.9556 172.5842 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 2 3 3 4 4 2 2 3 3 11 11 3 3 4 4 11 11 8 8 8 11 11 11 10 10 12 12 20 20 10 10 12 12 14 14 5 5 14 14 4 4 4 16 16 16 6 6 6 26 26 26 6 6 18 18 20 20 20 27 27 27 20 20 21 21 1 1 1 1 1 1 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 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 7 7 7 7 7 7 15 15 15 15 15 15 25 25 25 25 25 25 9 9 9 9 9 9 13 13 13 13 13 13 19 19 19 19 19 19 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 22 22 22 22 22 22 25 25 25 25 8 10 8 10 8 10 16 24 16 24 16 24 26 27 26 27 26 27 12 14 20 12 14 20 5 16 5 16 5 16 21 27 21 27 21 27 4 24 4 24 18 21 23 18 21 23 21 23 24 21 23 24 2 27 2 27 18 23 24 18 23 24 2 26 2 26 -28.7048 75.7746 83.766 -171.7547 -137.7055 -33.2262 -110.4624 -4.8965 133.1767 -121.2574 -4.0483 101.5176 76.9954 -177.4815 -47.3725 58.1506 -163.7616 -58.2385 -71.0401 165.3565 50.9852 -177.1805 59.216 -55.1552 36.1882 -68.7078 -80.9019 174.2021 146.5774 41.6814 110.2618 14.265 -134.0718 129.9314 -1.9182 -97.915 -64.3199 -169.3219 42.4199 -62.5821 47.7588 -51.9896 177.5912 155.3413 55.5929 -74.8262 -64.8743 68.5081 -169.0611 35.1184 168.5007 -69.0685 169.0799 67.9082 64.8883 -36.2834 -135.9964 92.1607 -27.9122 -32.5483 -164.3912 75.5359 31.0339 135.2623 -73.689 30.5394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 315 A 306 A 468 315 605.6156273398 27 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= 306 RedAO= T EigKep= 1.98D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 23 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00189 0.00264 0.00330 0.00385 0.00399 0.00482 0.00543 0.00628 0.00661 0.00755 0.01060 0.01102 0.01149 0.01295 0.01360 0.01690 0.03155 0.03239 0.03404 0.03502 0.03889 0.04191 0.04243 0.04314 0.04530 0.04685 0.04722 0.04828 0.04886 0.05125 0.05294 0.05371 0.05517 0.05618 0.05692 0.05871 0.05921 0.06102 0.06196 0.06362 0.06511 0.06651 0.06764 0.06889 0.07010 0.07091 0.07137 0.07323 0.07593 0.07863 0.08119 0.08490 0.08868 0.09679 0.10090 0.10366 0.42235 0.44578 0.45573 0.46446 0.47484 0.48080 0.48765 0.49682 0.49778 0.50080 0.51221 0.53108 0.54853 0.54916 0.54989 0.55054 0.55110 0.62740 -4.28446057e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 1.87476 1.82413 3.44793 3.33541 3.25206 1.85148 1.82354 1.82371 1.82396 3.29149 1.86099 1.86774 1.82423 3.35672 3.44091 1.85794 3.40841 1.85539 3.25627 1.85685 3.49274 3.38899 1.85038 1.84809 3.43861 3.50004 1.82348 1.87384 1.85209 1.85800 1.85260 1.82768 1.81056 2.06001 2.02514 1.86126 1.92470 1.83489 1.76585 1.85299 1.81556 1.87986 2.03768 2.05403 1.80560 1.83435 1.93675 1.73887 1.83533 1.80562 1.78979 1.83362 1.91109 1.61522 1.83739 1.85006 1.62484 1.71404 2.09436 1.86361 2.14922 1.74487 1.85462 1.79657 1.73791 1.80416 3.09226 3.14063 2.99292 3.04019 3.02307 3.14454 2.96342 3.08748 2.96163 3.02399 2.98796 3.00985 3.26513 3.03540 3.12475 3.23412 3.21750 3.24449 3.07505 3.15687 3.27143 3.18967 3.28244 3.01867 -0.82946 1.15385 1.21051 -3.08937 -2.73454 -0.75124 -1.87474 -0.02537 2.35939 -2.07442 0.02373 1.87310 1.30295 -3.13721 -0.90332 0.93970 -2.82155 -0.97853 -1.00973 3.10871 1.23968 -2.93513 1.18331 -0.68572 0.87858 -1.10822 -1.17354 3.12285 2.82331 0.83652 1.81995 0.12381 -2.37692 2.21012 -0.08907 -1.78521 -1.29440 3.12638 0.63370 -1.22871 0.80173 -0.94757 3.08669 2.69342 0.94412 -1.30481 -1.38579 0.99904 3.11983 0.52031 2.90514 -1.25726 3.09165 1.32806 1.24970 -0.51389 -2.36193 1.58285 -0.48087 -0.52633 -2.86473 1.35473 0.55954 2.37799 -1.28707 0.53138 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00018 0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00022 0.00001 0.00002 -0.00000 -0.00015 -0.00046 0.00001 -0.00022 0.00001 -0.00029 0.00001 -0.00010 -0.00025 0.00002 0.00001 -0.00008 -0.00034 -0.00000 0.00002 -0.00000 0.00000 -0.00006 -0.00013 0.00028 0.00009 -0.00006 -0.00010 -0.00013 -0.00004 -0.00008 0.00002 0.00009 0.00033 -0.00013 0.00015 -0.00041 -0.00007 -0.00016 0.00005 -0.00000 -0.00004 -0.00009 -0.00004 -0.00025 0.00009 0.00003 -0.00005 -0.00003 -0.00004 0.00003 0.00004 -0.00008 0.00010 -0.00001 0.00001 -0.00002 -0.00002 -0.00012 -0.00010 -0.00013 0.00018 -0.00001 -0.00001 0.00012 0.00002 0.00005 0.00008 0.00011 -0.00001 -0.00000 0.00004 -0.00009 0.00000 -0.00044 0.00013 -0.00025 0.00014 -0.00005 0.00012 0.00023 -0.00001 -0.00023 -0.00042 -0.00018 -0.00037 -0.00016 -0.00035 0.00002 -0.00009 0.00011 0.00000 0.00024 0.00013 0.00011 0.00009 0.00006 0.00004 0.00014 0.00012 -0.00029 -0.00017 0.00019 -0.00017 -0.00005 0.00031 -0.00018 0.00002 -0.00009 0.00011 0.00008 0.00028 -0.00024 -0.00022 0.00011 0.00012 -0.00031 -0.00029 0.00016 0.00027 0.00005 0.00016 0.00002 0.00002 0.00011 -0.00003 -0.00002 0.00006 0.00056 0.00034 0.00046 0.00030 0.00008 0.00020 -0.00046 -0.00043 -0.00041 -0.00038 -0.00008 -0.00002 -0.00003 -0.00012 -0.00006 -0.00007 0.00007 0.00006 0.00005 0.00005 0.00003 0.00000 0.00007 -0.00015 -0.00020 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00010 0.00018 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00007 -0.00001 0.00000 -0.00004 0.00005 0.00000 0.00001 0.00001 0.00001 0.00002 0.00006 0.00003 -0.00003 -0.00004 -0.00001 0.00005 -0.00003 0.00007 0.00005 0.00002 0.00005 -0.00009 -0.00003 0.00002 -0.00002 -0.00004 0.00004 -0.00002 0.00011 -0.00007 -0.00004 -0.00007 -0.00002 -0.00001 0.00000 0.00004 0.00002 0.00001 0.00007 -0.00001 -0.00007 -0.00002 -0.00002 -0.00002 -0.00001 0.00016 0.00013 -0.00012 0.00008 0.00002 -0.00013 -0.00037 0.00002 -0.00008 0.00018 0.00010 -0.00007 -0.00017 -0.00031 0.00011 0.00013 -0.00001 -0.00006 0.00039 -0.00007 0.00007 -0.00008 -0.00001 0.00006 -0.00010 -0.00006 -0.00011 -0.00006 -0.00015 -0.00011 0.00013 0.00003 0.00013 0.00004 0.00015 0.00005 0.00004 0.00004 0.00008 0.00007 0.00002 0.00002 -0.00016 -0.00012 -0.00013 -0.00015 -0.00011 -0.00012 -0.00015 -0.00012 -0.00018 -0.00015 -0.00008 -0.00005 0.00012 0.00008 0.00023 0.00019 0.00008 0.00004 0.00020 0.00011 0.00016 0.00007 0.00006 0.00001 0.00007 0.00007 0.00003 0.00008 0.00006 0.00021 0.00013 -0.00002 0.00013 0.00005 0.00029 0.00030 0.00034 0.00035 -0.00009 -0.00012 -0.00003 -0.00010 -0.00013 -0.00003 -0.00008 -0.00011 -0.00008 -0.00011 -0.00001 0.00000 0.00007 -0.00033 0.00013 -0.00001 0.00000 -0.00000 0.00000 -0.00022 0.00003 0.00001 -0.00000 -0.00025 -0.00028 0.00002 -0.00020 0.00001 -0.00030 0.00002 -0.00011 -0.00032 0.00001 0.00001 -0.00012 -0.00029 0.00000 0.00003 0.00001 0.00001 -0.00004 -0.00007 0.00030 0.00006 -0.00010 -0.00011 -0.00008 -0.00007 -0.00001 0.00006 0.00010 0.00039 -0.00022 0.00012 -0.00039 -0.00010 -0.00020 0.00009 -0.00002 0.00007 -0.00016 -0.00008 -0.00033 0.00007 0.00002 -0.00004 0.00002 -0.00002 0.00004 0.00011 -0.00010 0.00003 -0.00003 -0.00001 -0.00004 -0.00003 0.00004 0.00004 -0.00025 0.00026 0.00000 -0.00013 -0.00025 0.00004 -0.00003 0.00026 0.00021 -0.00008 -0.00017 -0.00026 0.00001 0.00013 -0.00045 0.00007 0.00014 0.00007 0.00002 0.00004 0.00022 0.00004 -0.00033 -0.00047 -0.00029 -0.00043 -0.00031 -0.00046 0.00015 -0.00006 0.00025 0.00004 0.00038 0.00018 0.00015 0.00013 0.00014 0.00012 0.00016 0.00013 -0.00045 -0.00029 0.00006 -0.00032 -0.00016 0.00019 -0.00034 -0.00011 -0.00027 -0.00004 -0.00000 0.00023 -0.00012 -0.00014 0.00034 0.00031 -0.00023 -0.00025 0.00037 0.00038 0.00021 0.00022 0.00008 0.00004 0.00018 0.00005 0.00000 0.00014 0.00062 0.00056 0.00059 0.00027 0.00021 0.00025 -0.00017 -0.00013 -0.00007 -0.00003 -0.00017 -0.00014 -0.00006 -0.00022 -0.00019 -0.00011 -0.00001 -0.00005 -0.00003 -0.00006 1.87475 1.82413 3.44800 3.33508 3.25219 1.85147 1.82355 1.82371 1.82396 3.29128 1.86102 1.86775 1.82423 3.35647 3.44062 1.85796 3.40821 1.85540 3.25597 1.85687 3.49263 3.38867 1.85039 1.84810 3.43849 3.49975 1.82348 1.87387 1.85209 1.85801 1.85256 1.82761 1.81087 2.06008 2.02504 1.86114 1.92462 1.83482 1.76583 1.85306 1.81567 1.88024 2.03746 2.05415 1.80520 1.83425 1.93656 1.73896 1.83531 1.80569 1.78963 1.83354 1.91077 1.61530 1.83741 1.85002 1.62485 1.71402 2.09440 1.86372 2.14913 1.74490 1.85458 1.79656 1.73787 1.80413 3.09229 3.14067 2.99267 3.04045 3.02307 3.14441 2.96317 3.08752 2.96160 3.02425 2.98817 3.00977 3.26497 3.03514 3.12477 3.23425 3.21706 3.24456 3.07519 3.15694 3.27145 3.18971 3.28266 3.01871 -0.82979 1.15337 1.21022 -3.08980 -2.73485 -0.75169 -1.87460 -0.02543 2.35964 -2.07438 0.02411 1.87328 1.30310 -3.13708 -0.90318 0.93982 -2.82139 -0.97839 -1.01018 3.10842 1.23974 -2.93544 1.18316 -0.68553 0.87824 -1.10833 -1.17380 3.12281 2.82331 0.83674 1.81983 0.12367 -2.37659 2.21044 -0.08929 -1.78546 -1.29403 3.12675 0.63391 -1.22849 0.80181 -0.94753 3.08687 2.69346 0.94412 -1.30466 -1.38517 0.99960 3.12042 0.52058 2.90535 -1.25701 3.09149 1.32793 1.24963 -0.51392 -2.36211 1.58271 -0.48093 -0.52655 -2.86492 1.35462 0.55953 2.37795 -1.28710 0.53132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001107 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.097979e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 5 6 7 7 7 9 9 9 9 13 13 15 15 17 17 18 19 19 19 21 22 22 25 25 2 3 4 11 25 15 13 17 8 10 11 10 12 14 20 14 16 16 24 18 26 22 20 21 27 22 23 24 26 27 0.9921 0.9653 1.8246 1.765 1.7209 0.9798 0.965 0.9651 0.9652 1.7418 0.9848 0.9884 0.9653 1.7763 1.8209 0.9832 1.8037 0.9818 1.7231 0.9826 1.8483 1.7934 0.9792 0.978 1.8196 1.8521 0.9649 0.9916 0.9801 0.9832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 8 8 10 10 10 10 12 12 14 5 5 14 4 4 16 6 6 18 20 20 21 18 18 18 21 21 23 2 2 26 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 4 11 4 11 11 10 11 11 12 14 20 14 20 20 14 16 16 16 24 24 18 26 26 21 27 27 21 23 24 23 24 24 26 27 27 106.146 104.7185 103.7376 118.03 116.0318 106.6422 110.2773 105.1312 101.1755 106.1688 104.024 107.7078 116.7505 117.6871 103.4531 105.1004 110.9677 99.6302 105.1569 103.4542 102.5476 105.0589 109.4977 92.5456 105.2748 106.0007 93.0964 98.2074 119.9979 106.7769 123.1414 99.9738 106.2616 102.936 99.575 103.3707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 1 7 1 9 13 17 9 19 15 17 19 1 1 7 1 9 13 17 9 19 15 17 2 4 10 11 14 16 18 20 21 24 26 27 2 4 10 11 14 16 18 20 21 24 26 25 15 9 7 13 15 22 19 22 22 25 25 25 15 9 7 13 15 22 19 22 22 25 8 5 4 5 1 7 1 1 1 2 4 4 8 5 4 5 1 7 1 1 1 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.1732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9451 171.4816 174.1898 173.209 180.1689 169.7912 176.8994 169.689 173.2621 171.1975 172.4517 187.0784 173.9158 179.0352 185.3015 184.3493 185.8956 176.1875 180.8756 187.4389 182.7547 188.0701 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2 2 3 3 4 4 2 2 3 3 11 11 3 3 4 4 11 11 8 8 8 11 11 11 10 10 12 12 20 20 10 10 12 12 14 14 5 5 14 14 4 4 4 16 16 16 6 6 6 26 26 26 6 6 18 18 20 20 20 27 27 27 20 20 21 1 1 1 1 1 1 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 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 7 7 7 7 7 7 15 15 15 15 15 15 25 25 25 25 25 25 9 9 9 9 9 9 13 13 13 13 13 13 19 19 19 19 19 19 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 22 22 22 22 22 22 25 25 25 8 10 8 10 8 10 16 24 16 24 16 24 26 27 26 27 26 27 12 14 20 12 14 20 5 16 5 16 5 16 21 27 21 27 21 27 4 24 4 24 18 21 23 18 21 23 21 23 24 21 23 24 2 27 2 27 18 23 24 18 23 24 2 26 2 -47.5244 66.1105 69.3571 -177.0079 -156.6776 -43.0426 -107.4149 -1.4537 135.1831 -118.8557 1.3595 107.3208 74.6537 -179.7488 -51.7567 53.8408 -161.6629 -56.0655 -57.8532 178.116 71.0285 -168.1704 67.7987 -39.2887 50.3389 -63.4962 -67.2387 178.9262 161.764 47.9289 104.2756 7.094 -136.1877 126.6307 -5.1032 -102.2848 -74.1634 179.1281 36.3083 -70.4002 45.9355 -54.2917 176.8544 154.3213 54.0941 -74.7598 -79.4 57.2409 178.7531 29.8113 166.4522 -72.0356 177.1386 76.0924 71.6028 -29.4435 -135.3287 90.6908 -27.5519 -30.1564 -164.1369 77.6204 32.0593 136.2491 -73.7438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0255239909 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2468,-.3756,1.6032;1.692,-.2578,.7189;1.8907,-.8195,2.1645;-.2754,-1.3009,1.2292;-2.9507,.4055,2.2899;2.0249,-2.1584,-2.9897;.7279,2.2374,2.0963;1.4339,2.6936,1.6262;-1.2855,2.1864,.3322;-.5587,2.2667,.9998;.9622,1.2851,2.0144;-1.644,3.0734,.2261;-2.9569,.2739,1.337;-2.4101,1.0081,.9844;-1.1075,-1.7225,.9384;-1.7973,-1.0441,1.1034;1.8262,-2.3998,-2.0798;.8658,-2.2268,-1.9888;.0009,1.0742,-1.8786;-.4532,1.5101,-1.1324;-.3783,.1767,-1.9031;-.775,-1.6235,-1.692;-1.5214,-2.0486,-2.1251;-.941,-1.6975,-.7145;2.3079,.0253,-.7831;2.2622,-.8534,-1.2117;1.5503,.5067,-1.1827; 0.000000 0.997063 0.000000 0.962640 1.563579 0.000000 1.820200 2.284551 2.407976 0.000000 4.324386 4.945967 4.995484 3.345738 0.000000 4.987853 4.180532 5.326950 4.881114 7.694379 0.000000 2.709283 3.008779 3.271326 3.778639 4.114049 6.846356 0.000000 3.074942 3.098441 3.583324 4.362891 4.989974 6.722921 0.963010 0.000000 3.819944 3.871627 4.741417 3.739831 3.126808 6.393112 2.677336 3.053911 0.000000 3.256686 3.393837 4.108661 3.586202 3.293906 6.494097 1.690723 2.131906 0.990074 0.000000 1.734360 2.142758 2.305231 2.972473 4.019982 6.166664 0.984118 1.535198 2.948565 2.075129 0.000000 4.706300 4.740180 5.604170 4.691914 3.617236 7.153640 3.134111 3.402669 0.962577 1.557976 3.631600 0.000000 4.261883 4.719870 5.037759 3.111581 0.961943 7.032370 4.243789 5.021676 2.731493 3.136290 4.103747 3.285608 0.000000 3.958619 4.301243 4.819715 3.154103 1.536092 6.744577 3.548931 4.246073 1.754619 2.238780 3.536989 2.329726 0.980981 0.000000 2.792615 3.167156 3.362655 0.977063 3.122825 5.043007 4.515551 5.141310 3.959687 4.027271 3.806175 4.878149 2.750390 3.025733 0.000000 3.156432 3.597424 3.844112 1.548520 2.199812 5.710024 4.258000 4.968256 3.360515 3.536419 3.724206 4.212740 1.770942 2.145021 0.981478 0.000000 4.242350 3.526858 4.529391 4.071053 7.055642 0.962082 6.336341 6.311127 6.044345 6.078502 5.575562 6.878636 6.457622 6.240932 4.263224 5.010055 0.000000 4.058866 3.448343 4.503380 3.537597 6.308788 1.532976 6.052731 6.131924 5.430625 5.581440 5.326131 6.268726 5.650369 5.480461 3.566037 4.248812 0.980138 0.000000 3.972024 3.373574 4.848075 3.921115 5.151159 3.972528 4.204880 4.118175 2.789187 3.165499 4.015407 3.336506 4.441678 3.743486 4.121323 4.075860 3.929457 3.414154 0.000000 3.732252 3.339911 4.668057 3.675639 4.378292 4.800881 3.514063 3.545686 1.815332 2.264976 3.457800 2.389067 3.727539 2.926153 3.894378 3.650940 4.623884 4.054282 0.976181 0.000000 3.903878 3.368974 4.762996 3.464821 4.924458 3.522642 4.633036 4.698336 3.139860 3.581550 4.286245 3.811341 4.142059 3.627251 3.494730 3.541630 3.395514 2.707756 0.974553 1.541864 0.000000 4.062447 3.709981 4.756565 2.981096 4.970468 3.132019 5.613949 5.875937 4.344408 4.735662 5.021460 5.147361 4.187525 4.094115 2.653229 3.032372 2.742160 1.773197 2.813205 3.199363 1.855461 0.000000 4.935793 4.649886 5.617232 3.655473 5.249485 3.651817 6.422560 6.730086 4.902042 5.414236 5.866599 5.637239 4.409130 4.449934 3.108497 3.392411 3.366301 2.397699 3.482806 3.845875 2.511615 0.961967 0.000000 3.450446 3.325696 4.132514 2.092370 4.181776 3.766385 5.115576 5.513641 4.037254 4.335903 4.468189 4.913319 3.486903 3.516321 1.661450 2.113031 3.164639 2.273434 3.150309 3.271278 2.289603 0.994307 1.565231 0.000000 2.642193 1.647861 3.094558 3.532884 6.102458 3.117336 3.959867 3.699770 4.338990 4.052192 3.350188 5.091868 5.681046 5.133169 4.205143 4.642732 2.791830 2.933446 2.760871 3.154407 2.914247 3.612313 4.556908 3.678052 0.000000 3.030365 2.099310 3.396768 3.549250 6.404643 2.218218 4.780173 4.617476 4.920421 4.752236 4.082989 5.722403 5.916507 5.488014 4.090582 4.677100 1.826114 2.107062 3.045290 3.600812 2.917410 3.169863 4.071606 3.349624 0.978769 0.000000 2.937995 2.054404 3.616415 3.523822 5.685708 3.254734 3.797806 3.561737 3.627423 3.508420 3.342591 4.333179 5.168885 4.542282 4.065962 4.340195 3.054227 2.930872 1.790787 2.241281 2.084994 3.194353 4.105213 3.359183 0.982524 1.535430 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1977,-1.1608,-1.7044;.4984,-1.4516,-1.0525;.0306,-1.5836,-2.5386;-.1238,.6576,-1.6716;-3.1177,1.9178,-.8703;4.1526,-.1773,.5286;-2.3592,-2.0938,-.3636;-2.006,-2.8434,.1271;-2.1842,-.0579,1.3663;-2.3047,-.8286,.7565;-1.6112,-1.8086,-.9361;-2.8335,-.1735,2.0674;-2.4416,2.1469,-.2254;-2.409,1.3759,.3802;-.0809,1.6243,-1.5363;-.931,1.8493,-1.1005;3.6343,-.0399,-.2702;3.0112,.6784,-.0326;.5023,-.2363,2.0946;-.4511,-.189,1.8902;.8869,.5354,1.6403;1.6691,1.7296,.4552;1.8446,2.6487,.6786;1.0213,1.7451,-.299;1.5626,-1.8669,.1352;2.3491,-1.3216,-.07;1.1554,-1.3926,.8932; 0.8844908 0.5915172 0.5108323 -19.12826 -19.12601 -19.12501 -19.12363 -19.12229 -19.12173 -19.11337 -19.11203 -19.11151 -1.03102 -1.02307 -1.01990 -1.01438 -1.01061 -1.00762 -0.99926 -0.99209 -0.99018 -0.54220 -0.53971 -0.53646 -0.53164 -0.52998 -0.52773 -0.52435 -0.52400 -0.51929 -0.43504 -0.42953 -0.42451 -0.40884 -0.40653 -0.39822 -0.38889 -0.38649 -0.37066 -0.32837 -0.32698 -0.32511 -0.32364 -0.32066 -0.31915 -0.31848 -0.31580 -0.31234 0.00493 0.03595 0.04662 0.05609 0.07194 0.08087 0.08945 0.10213 0.10848 0.12362 0.12628 0.13204 0.13865 0.14203 0.14807 0.15200 0.15583 0.16866 0.17444 0.17916 0.18993 0.19418 0.19764 0.20639 0.21426 0.21499 0.21838 0.22982 0.23352 0.23865 0.24973 0.25440 0.26046 0.26397 0.27323 0.27762 0.28164 0.28516 0.28974 0.29676 0.30047 0.30139 0.30674 0.31386 0.34569 0.37090 0.38974 0.40249 0.42516 0.45958 0.46050 0.47527 0.48158 0.49567 0.50968 0.51505 0.52811 0.54759 0.55265 0.56257 0.56634 0.57448 0.59292 0.59770 0.62240 0.62695 0.63919 0.64424 0.66298 0.68427 0.69734 0.69921 0.91251 0.94513 0.95492 0.96510 0.97523 0.98259 0.99106 0.99865 1.00854 1.01730 1.03548 1.04726 1.05636 1.06448 1.06874 1.07594 1.07945 1.08939 1.10738 1.10852 1.11106 1.12024 1.12562 1.13417 1.14397 1.16506 1.17701 1.19949 1.21178 1.22884 1.25556 1.26807 1.28810 1.30348 1.31384 1.32337 1.33297 1.33569 1.35539 1.36501 1.37772 1.39190 1.39738 1.41118 1.42554 1.43126 1.44761 1.45582 1.46538 1.48776 1.51787 1.53541 1.54622 1.57348 1.57883 1.59321 1.60387 1.62585 1.63378 1.64757 1.66589 1.68809 1.70799 1.71859 1.74287 1.74707 1.75661 1.77070 1.78609 1.81307 1.84235 1.85584 2.01369 2.02775 2.03509 2.04762 2.05531 2.06951 2.26186 2.27755 2.30254 2.30454 2.34002 2.34152 2.37484 2.38834 2.41790 2.43093 2.47853 2.49510 2.57409 2.60311 2.61102 2.62433 2.64893 2.67142 2.69132 2.71688 2.72416 2.74055 2.75200 2.76365 2.78167 2.79045 2.81980 2.82948 2.86314 2.89615 3.06365 3.06574 3.08018 3.08537 3.08921 3.09583 3.11348 3.11961 3.12517 3.13723 3.14620 3.15901 3.16838 3.17534 3.18539 3.18641 3.18926 3.19953 3.29617 3.30050 3.31908 3.32408 3.32959 3.34288 3.35369 3.36247 3.38319 3.66903 3.68561 3.69131 3.72260 3.73496 3.73953 3.75273 3.77041 3.78640 3.90767 3.91107 3.91275 3.92260 3.93716 3.94794 3.95584 3.95951 3.96505 5.00928 5.01528 5.02068 5.03555 5.03924 5.04985 5.06353 5.07162 5.07808 5.38363 5.39693 5.39945 5.41398 5.43915 5.46769 5.48517 5.50266 5.51107 5.66070 5.66612 5.67426 5.68430 5.68842 5.70059 5.73591 5.75324 5.76307 49.87839 49.88649 49.89807 49.91890 49.93333 49.94075 49.94428 49.96093 49.99288 1-A. -2.8530 -1.0564 0.9286 3.1809 -55.6287 -63.6814 -62.6166 8.8005 1.2223 6.5270 5.0135 -3.0392 -1.9743 8.8005 1.2223 6.5270 -21.0482 -8.7565 -24.1363 12.8441 19.6020 50.5164 -24.6104 -17.5064 8.5049 24.6822 -1388.5893 -841.5814 -565.2408 -49.6087 107.3645 151.5481 32.6699 -50.3679 69.3749 -429.9659 -286.8126 -228.2549 -45.5254 2.1485 -3.8387 0 0 0 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3894,-.3789,1.58;1.8004,-.252,.6859;2.0527,-.8275,2.119;-.1792,-1.2503,1.2497;-3.1849,.5001,2.1548;2.0422,-2.4446,-3.0335;.6232,2.1633,2.2719;1.3679,2.7528,2.1002;-1.2814,2.2927,.33;-.5852,2.3399,1.0299;.9622,1.2586,2.0811;-1.6197,3.1909,.2265;-2.9591,.3068,1.2368;-2.4216,1.074,.9382;-1.0226,-1.6755,.9893;-1.7115,-.9921,1.1388;1.8387,-2.4568,-2.0902;.876,-2.2678,-2.0343;-.1089,1.0435,-1.8834;-.5452,1.4925,-1.1305;-.4676,.1337,-1.8838;-.7878,-1.6823,-1.7102;-1.5428,-2.126,-2.1154;-.9255,-1.7395,-.7299;2.3219,.0589,-.9243;2.2859,-.8272,-1.3416;1.519,.5071,-1.2726; 0.000000 0.992080 0.000000 0.965287 1.564805 0.000000 1.824564 2.287586 2.432311 0.000000 4.693386 5.251320 5.403400 3.594133 0.000000 5.096763 4.324357 5.400362 4.970537 7.931753 0.000000 2.743911 3.120093 3.318429 3.652655 4.157100 7.168939 0.000000 3.174756 3.349080 3.645270 4.375188 5.079938 7.336395 0.965196 0.000000 3.979158 4.012470 4.904392 3.822832 3.188550 6.693391 2.723095 3.219358 0.000000 3.404923 3.539366 4.263433 3.619740 3.377634 6.804813 1.741782 2.265098 0.988365 0.000000 1.765025 2.220631 2.354262 2.879054 4.216528 6.406229 0.984793 1.548435 3.028156 2.160676 0.000000 4.861155 4.874637 5.763364 4.779819 3.661767 7.469664 3.204740 3.553709 0.965341 1.562090 3.720204 0.000000 4.415608 4.823698 5.213757 3.186320 0.964976 7.128690 4.165413 5.044925 2.753317 3.132295 4.122519 3.336537 0.000000 4.128754 4.432469 5.002935 3.244658 1.546653 6.933999 3.497962 4.304499 1.776298 2.232258 3.576325 2.372918 0.983177 0.000000 2.801431 3.176109 3.384265 0.979761 3.281362 5.115442 4.369262 5.153542 4.030982 4.039330 3.706846 4.961915 2.782221 3.085385 0.000000 3.191610 3.617447 3.893258 1.557868 2.330232 5.797227 4.085494 4.942810 3.410147 3.518816 3.619703 4.282285 1.803654 2.193881 0.981828 0.000000 4.241388 3.545335 4.518661 4.084369 7.211113 0.965064 6.469214 6.702322 6.176573 6.214341 5.654432 7.015974 6.459475 6.307744 4.275635 5.017519 0.000000 4.110225 3.509587 4.550727 3.596238 6.457653 1.545835 6.183991 6.522448 5.571588 5.723184 5.420294 6.413824 5.660083 5.556765 3.619104 4.288478 0.982604 0.000000 4.032768 3.453297 4.918625 3.883644 5.105347 4.256341 4.365386 4.579524 2.799025 3.224137 4.112333 3.368342 4.289743 3.648442 4.059630 3.980636 4.010925 3.457934 0.000000 3.819858 3.441540 4.763476 3.649928 4.329712 5.080951 3.659418 3.960527 1.820851 2.321022 3.555480 2.425041 3.582847 2.824125 3.841585 3.561297 4.711697 4.120195 0.979180 0.000000 3.963447 3.449058 4.826866 3.437614 4.881456 3.777331 4.751743 5.108944 3.197599 3.656620 4.362404 3.889388 3.996937 3.558950 3.440368 3.456954 3.474460 2.755900 0.977967 1.555562 0.000000 4.155027 3.806023 4.843809 3.052500 5.044564 3.215748 5.712866 6.231906 4.495210 4.871044 5.107425 5.309516 4.166025 4.157004 2.709736 3.073482 2.764527 1.793374 2.814396 3.236362 1.852144 0.000000 5.030524 4.747244 5.704817 3.734974 5.275209 3.714406 6.506781 7.074357 5.056993 5.545606 5.944891 5.810281 4.377377 4.509635 3.180101 3.450211 3.397758 2.424399 3.486455 3.880512 2.513111 0.964946 0.000000 3.541924 3.412812 4.221119 2.171350 4.294464 3.822421 5.161480 5.783579 4.184342 4.455737 4.522577 5.070032 3.491505 3.596749 1.723141 2.160625 3.163164 2.286053 3.121268 3.278801 2.247192 0.991592 1.565326 0.000000 2.707853 1.720917 3.181209 3.563107 6.324607 3.285518 4.186852 4.161097 4.421191 4.180052 3.510091 5.164310 5.711434 5.196145 4.225658 4.650720 2.814539 2.955702 2.792498 3.212095 2.950857 3.649636 4.596610 3.717200 0.000000 3.088652 2.162699 3.468448 3.601413 6.626931 2.353332 4.976410 5.050217 5.025283 4.888469 4.221087 5.818729 5.953451 5.565266 4.135111 4.707278 1.848278 2.131424 3.086740 3.666069 2.966308 3.211675 4.116439 3.394034 0.980082 0.000000 2.989767 2.119235 3.683602 3.511989 5.820166 3.476591 4.013613 4.054874 3.687733 3.617810 3.481727 4.393427 5.137173 4.553849 4.042269 4.300973 3.091099 2.948441 1.819632 2.291752 2.111807 3.210344 4.125317 3.364087 0.983210 1.540435 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1263,-1.4521,-1.5761;.5434,-1.6542,-.8725;.1271,-1.976,-2.3462;-.1025,.3658,-1.7303;-3.1639,2.0648,-.9186;4.3543,-.0758,.4257;-2.5103,-1.9985,-.3322;-2.4268,-2.8568,.1013;-2.2645,.0803,1.4095;-2.4074,-.7165,.8423;-1.6657,-1.8754,-.8235;-2.9209,.029,2.1154;-2.3643,2.164,-.3875;-2.4095,1.4439,.2804;-.0652,1.3448,-1.7231;-.9078,1.6307,-1.308;3.6784,-.1153,-.262;3.0773,.6386,-.0726;.4468,.093,2.1046;-.508,.1115,1.8881;.8513,.7859,1.5455;1.7338,1.7802,.256;1.9142,2.7236,.3491;1.0936,1.6929,-.4962;1.5961,-1.8603,.4731;2.396,-1.362,.2043;1.159,-1.2588,1.1164; 0.8766710 0.5688475 0.4984087 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= 315 314 314 315 315 MxSgAt= 27 MxSgA2= 27. 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= 306 RedAO= T EigKep= 2.10D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 -1.12245447e+00 -4.15628269e-01 3.65326133e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 -0.001860907 -0.000305322 0.000433761 0.000262803 -0.000307442 0.000457811 0.001557822 -0.001390540 0.001986320 0.002763665 0.001309766 0.001037787 -0.000988579 0.000372586 0.003506824 0.001476298 -0.000091848 -0.003410339 -0.000741394 0.000974524 0.001759216 0.002149318 0.002398731 -0.000361412 -0.000505098 -0.001499598 -0.001487495 0.000206908 0.000297682 0.000544954 0.000188570 -0.002307690 -0.000067799 -0.001319106 0.002516709 -0.000527480 -0.001887550 -0.002285533 -0.001366392 0.001686646 0.002330297 -0.001373204 -0.000677992 -0.002657275 0.000522337 -0.001300046 0.000908793 0.000462438 0.002141905 -0.001401463 0.001988994 -0.003168821 0.000862634 0.000482437 0.001967899 0.001810984 -0.002392835 -0.002009770 0.001573580 0.002366431 -0.001049120 -0.003517238 -0.000193197 0.002006685 0.001390130 -0.001313661 -0.002209676 -0.001277525 -0.001351788 -0.000446896 -0.000422442 0.000142291 0.002159006 0.001476121 -0.000083079 0.000564794 -0.001759010 -0.000833199 -0.000967366 0.001000390 -0.000929721 0.003517238 0.001593172 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.327440247846 -688.327440568469 -0.000000320622 -688.327440568550 -0.000000000081 -688.327440572435 -0.000000003885 -688.327440572535 -0.000000000100 -688.327440573 5 6.859636491115e+02 -2.824622834102e+03 8.519471946371e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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) PT7710.300S Sat Oct 1 17:15:36 2022 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 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 -0.782249 0.451609 0.335439 0.370254 0.314826 0.311138 -0.724765 0.310655 -0.774622 0.447537 0.415363 0.338043 -0.745764 0.420929 -0.777169 0.415085 -0.722113 0.407173 -0.756455 0.392448 0.374080 -0.780694 0.343139 0.428799 -0.763173 0.384380 0.366106 -0.00000 -19.13036 -19.12894 -19.12695 -19.12501 -19.12275 -19.12235 -19.11312 -19.11229 -19.11147 -1.02837 -1.02167 -1.01921 -1.01221 -1.00922 -1.00601 -0.99919 -0.99227 -0.98940 -0.54330 -0.54044 -0.53769 -0.53158 -0.52959 -0.52883 -0.52408 -0.52338 -0.51760 -0.43276 -0.42771 -0.42243 -0.40603 -0.40441 -0.39589 -0.38743 -0.38477 -0.37002 -0.32939 -0.32858 -0.32671 -0.32405 -0.32126 -0.31941 -0.31829 -0.31593 -0.31183 0.00410 0.03482 0.04533 0.05646 0.07123 0.07810 0.08858 0.10341 0.10723 0.12050 0.12605 0.12859 0.13780 0.14199 0.14486 0.15169 0.15695 0.16617 0.17325 0.17785 0.18010 0.18581 0.19806 0.20110 0.20919 0.21473 0.21876 0.22893 0.22955 0.23727 0.24717 0.25277 0.26136 0.26583 0.26968 0.27516 0.27806 0.28290 0.28478 0.28983 0.29421 0.29881 0.30591 0.30823 0.33737 0.35960 0.38813 0.39250 0.40498 0.45374 0.45890 0.46881 0.47840 0.49682 0.50371 0.51553 0.52401 0.54308 0.54569 0.55639 0.56835 0.58606 0.59052 0.60332 0.61444 0.62339 0.63155 0.64534 0.65252 0.66939 0.68361 0.69271 0.91983 0.95537 0.96655 0.96793 0.98262 0.98993 0.99907 1.01314 1.01653 1.01992 1.03137 1.04668 1.05865 1.06169 1.06389 1.07284 1.07897 1.08588 1.10124 1.10322 1.10658 1.11426 1.12055 1.12701 1.13228 1.14548 1.16206 1.20747 1.21821 1.22979 1.25503 1.26302 1.27762 1.29359 1.30502 1.31502 1.32767 1.33020 1.34514 1.36367 1.36633 1.37197 1.38530 1.40043 1.40888 1.41322 1.43261 1.44212 1.46631 1.48197 1.50735 1.51615 1.53418 1.56120 1.57949 1.58887 1.59500 1.62186 1.62510 1.63053 1.66423 1.68031 1.70342 1.71105 1.73291 1.73995 1.75130 1.76877 1.78073 1.81216 1.83324 1.85104 2.01677 2.02569 2.03338 2.04693 2.04846 2.05912 2.25331 2.26097 2.27236 2.29357 2.31694 2.32250 2.34259 2.37045 2.37422 2.39849 2.43950 2.46450 2.56476 2.58061 2.58448 2.59021 2.61469 2.62905 2.67549 2.70357 2.71317 2.71884 2.72700 2.74174 2.77074 2.78268 2.79996 2.81380 2.84567 2.86789 3.06113 3.07045 3.07651 3.08161 3.08530 3.09696 3.10596 3.11482 3.12401 3.12743 3.14068 3.15339 3.16561 3.16919 3.17510 3.17952 3.18859 3.19491 3.29027 3.29211 3.31013 3.31876 3.32577 3.32904 3.34108 3.35302 3.37098 3.67798 3.69056 3.70361 3.71155 3.72541 3.72975 3.74887 3.75326 3.77034 3.90134 3.90333 3.90835 3.91637 3.93385 3.93561 3.94283 3.94811 3.95269 4.99984 5.00513 5.01075 5.03274 5.03715 5.05025 5.05716 5.06300 5.06778 5.36238 5.38075 5.39189 5.40659 5.44257 5.45205 5.47589 5.48949 5.49960 5.65069 5.65592 5.66728 5.66954 5.67742 5.68394 5.73087 5.74700 5.75253 49.87032 49.87895 49.89429 49.91179 49.92241 49.92796 49.93885 49.94741 49.97461 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 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 -0.752771 0.422766 0.335567 0.377889 0.318885 0.319320 -0.736686 0.318662 -0.749258 0.427096 0.416631 0.337695 -0.745360 0.412895 -0.782316 0.410358 -0.736518 0.407384 -0.758827 0.393714 0.369690 -0.756073 0.342546 0.414313 -0.749935 0.380100 0.362231 -0.00000 -1.28309207e+00 -3.30499494e-01 2.65867547e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2613 -0.8400 0.6758 3.4349 -47.5875 -57.7593 -66.4870 10.7287 -1.7127 7.1548 9.6905 -0.4814 -9.2091 10.7287 -1.7127 7.1548 -14.9529 -12.3350 -16.2616 0.7363 28.5275 51.5679 -27.7002 -20.5509 -4.5379 22.5516 -1267.8996 -778.7793 -614.7176 -24.6926 84.5476 177.6079 43.7044 -56.4057 62.8799 -378.7756 -303.4985 -224.8038 -41.4338 -10.8783 -12.1122 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3274406 8.737E-9 7.954E-6 -4.1518242,2.1092371,2.0425871,-2.1867838,4.7368783,10.1415033 C01 [X(H18O9)] -0.3357246 1.1176535 0.6814546 -0.000000842 0.000012258 0.000004292 0.000001208 0.000000235 -0.000011357 -0.000000802 0.000000772 0.000006158 -0.000011212 -0.000001020 0.000013063 0.000002107 0.000002053 0.000003183 0.000003021 0.000006883 0.000000434 -0.000013195 0.000011868 -0.000008022 0.000005873 -0.000001579 0.000003971 0.000017909 -0.000001043 0.000006588 -0.000006444 0.000002785 0.000003990 0.000005500 -0.000015310 0.000003439 -0.000012552 -0.000003390 -0.000005242 -0.000010396 -0.000005635 -0.000011062 0.000002995 0.000015513 -0.000007058 0.000012735 -0.000005371 -0.000007407 -0.000003456 0.000003552 -0.000004699 0.000006389 -0.000015139 0.000014672 -0.000008586 0.000005222 -0.000006545 0.000008290 0.000002569 0.000002738 -0.000001544 -0.000004264 -0.000009784 -0.000003889 -0.000004472 0.000001074 0.000021994 -0.000009356 -0.000008892 -0.000005635 -0.000001630 0.000000814 -0.000014576 0.000007092 0.000010246 0.000013053 0.000000815 0.000006432 -0.000000531 -0.000005067 -0.000002616 -0.000007415 0.000001657 0.000001591 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3894,-.3789,1.58;1.8004,-.252,.6859;2.0527,-.8275,2.119;-.1792,-1.2503,1.2497;-3.1849,.5001,2.1548;2.0422,-2.4446,-3.0335;.6232,2.1633,2.2719;1.3679,2.7528,2.1002;-1.2814,2.2927,.33;-.5852,2.3399,1.0299;.9622,1.2586,2.0811;-1.6197,3.1909,.2265;-2.9591,.3068,1.2368;-2.4216,1.074,.9382;-1.0226,-1.6755,.9893;-1.7115,-.9921,1.1388;1.8387,-2.4568,-2.0902;.876,-2.2678,-2.0343;-.1089,1.0435,-1.8834;-.5452,1.4925,-1.1305;-.4676,.1337,-1.8838;-.7878,-1.6823,-1.7102;-1.5428,-2.126,-2.1154;-.9255,-1.7395,-.7299;2.3219,.0589,-.9243;2.2859,-.8272,-1.3416;1.519,.5071,-1.2726; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF121 water EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3894,-.3789,1.58;1.8004,-.252,.6859;2.0527,-.8275,2.119;-.1792,-1.2503,1.2497;-3.1849,.5001,2.1548;2.0422,-2.4446,-3.0335;.6232,2.1633,2.2719;1.3679,2.7528,2.1002;-1.2814,2.2927,.33;-.5852,2.3399,1.0299;.9622,1.2586,2.0811;-1.6197,3.1909,.2265;-2.9591,.3068,1.2368;-2.4216,1.074,.9382;-1.0226,-1.6755,.9893;-1.7115,-.9921,1.1388;1.8387,-2.4568,-2.0902;.876,-2.2678,-2.0343;-.1089,1.0435,-1.8834;-.5452,1.4925,-1.1305;-.4676,.1337,-1.8838;-.7878,-1.6823,-1.7102;-1.5428,-2.126,-2.1154;-.9255,-1.7395,-.7299;2.3219,.0589,-.9243;2.2859,-.8272,-1.3416;1.519,.5071,-1.2726; Optimization 9Agua-solo CONF121 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF121/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 R30 1 1 1 1 2 4 5 6 7 7 7 9 9 9 9 13 13 15 15 17 17 18 19 19 19 21 22 22 25 25 2 3 4 11 25 15 13 17 8 10 11 10 12 14 20 14 16 16 24 18 26 22 20 21 27 22 23 24 26 27 0.9921 0.9653 1.8246 1.765 1.7209 0.9798 0.965 0.9651 0.9652 1.7418 0.9848 0.9884 0.9653 1.7763 1.8209 0.9832 1.8037 0.9818 1.7231 0.9826 1.8483 1.7934 0.9792 0.978 1.8196 1.8521 0.9649 0.9916 0.9801 0.9832 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 8 8 10 10 10 10 12 12 14 5 5 14 4 4 16 6 6 18 20 20 21 18 18 18 21 21 23 2 2 26 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 4 11 4 11 11 10 11 11 12 14 20 14 20 20 14 16 16 16 24 24 18 26 26 21 27 27 21 23 24 23 24 24 26 27 27 106.146 104.7185 103.7376 118.03 116.0318 106.6422 110.2773 105.1312 101.1755 106.1688 104.024 107.7078 116.7505 117.6871 103.4531 105.1004 110.9677 99.6302 105.1569 103.4542 102.5476 105.0589 109.4977 92.5456 105.2748 106.0007 93.0964 98.2074 119.9979 106.7769 123.1414 99.9738 106.2616 102.936 99.575 103.3707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 7 1 9 13 17 9 19 15 17 19 1 1 7 1 9 13 17 9 19 15 17 19 2 4 10 11 14 16 18 20 21 24 26 27 2 4 10 11 14 16 18 20 21 24 26 27 25 15 9 7 13 15 22 19 22 22 25 25 25 15 9 7 13 15 22 19 22 22 25 25 8 5 4 5 1 7 1 1 1 2 4 4 8 5 4 5 1 7 1 1 1 2 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.1732 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9451 171.4816 174.1898 173.209 180.1689 169.7912 176.8994 169.689 173.2621 171.1975 172.4517 187.0784 173.9158 179.0352 185.3015 184.3493 185.8956 176.1875 180.8756 187.4389 182.7547 188.0701 172.957 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 2 3 3 4 4 2 2 3 3 11 11 3 3 4 4 11 11 8 8 8 11 11 11 10 10 12 12 20 20 10 10 12 12 14 14 5 5 14 14 4 4 4 16 16 16 6 6 6 26 26 26 6 6 18 18 20 20 20 27 27 27 20 20 21 21 1 1 1 1 1 1 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 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 7 7 7 7 7 7 15 15 15 15 15 15 25 25 25 25 25 25 9 9 9 9 9 9 13 13 13 13 13 13 19 19 19 19 19 19 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 22 22 22 22 22 22 25 25 25 25 8 10 8 10 8 10 16 24 16 24 16 24 26 27 26 27 26 27 12 14 20 12 14 20 5 16 5 16 5 16 21 27 21 27 21 27 4 24 4 24 18 21 23 18 21 23 21 23 24 21 23 24 2 27 2 27 18 23 24 18 23 24 2 26 2 26 -47.5244 66.1105 69.3571 -177.0079 -156.6776 -43.0426 -107.4149 -1.4537 135.1831 -118.8557 1.3595 107.3208 74.6537 -179.7488 -51.7567 53.8408 -161.6629 -56.0655 -57.8532 178.116 71.0285 -168.1704 67.7987 -39.2887 50.3389 -63.4962 -67.2387 178.9262 161.764 47.9289 104.2756 7.094 -136.1877 126.6307 -5.1032 -102.2848 -74.1634 179.1281 36.3083 -70.4002 45.9355 -54.2917 176.8544 154.3213 54.0941 -74.7598 -79.4 57.2409 178.7531 29.8113 166.4522 -72.0356 177.1386 76.0924 71.6028 -29.4435 -135.3287 90.6908 -27.5519 -30.1564 -164.1369 77.6204 32.0593 136.2491 -73.7438 30.4459 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00064 0.00072 0.00119 0.00143 0.00173 0.00185 0.00228 0.00248 0.00262 0.00296 0.00362 0.00385 0.00427 0.00483 0.00515 0.00562 0.00579 0.00638 0.00653 0.00758 0.00790 0.00867 0.00914 0.00972 0.01019 0.01036 0.01095 0.01116 0.01143 0.01193 0.01273 0.01295 0.01304 0.01362 0.01413 0.01443 0.01490 0.01569 0.01589 0.01632 0.01675 0.01748 0.01848 0.01882 0.01959 0.02039 0.02089 0.04256 0.04308 0.04363 0.04567 0.04830 0.05264 0.05525 0.06147 0.06328 0.37067 0.38848 0.40794 0.41220 0.42964 0.43412 0.44145 0.44939 0.44977 0.45154 0.46431 0.47084 0.52622 0.52658 0.52689 0.52723 0.52780 0.52788 Angle between quadratic step and forces= 65.15 degrees. 1 2 3 0.00128343 0.00000143 0.00000000 0.00000134 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 1.87476 1.82413 3.44793 3.33541 3.25206 1.85148 1.82354 1.82371 1.82396 3.29149 1.86099 1.86774 1.82423 3.35672 3.44091 1.85794 3.40841 1.85539 3.25627 1.85685 3.49274 3.38899 1.85038 1.84809 3.43861 3.50004 1.82348 1.87384 1.85209 1.85800 1.85260 1.82768 1.81056 2.06001 2.02514 1.86126 1.92470 1.83489 1.76585 1.85299 1.81556 1.87986 2.03768 2.05403 1.80560 1.83435 1.93675 1.73887 1.83533 1.80562 1.78979 1.83362 1.91109 1.61522 1.83739 1.85006 1.62484 1.71404 2.09436 1.86361 2.14922 1.74487 1.85462 1.79657 1.73791 1.80416 3.09226 3.14063 2.99292 3.04019 3.02307 3.14454 2.96342 3.08748 2.96163 3.02399 2.98796 3.00985 3.26513 3.03540 3.12475 3.23412 3.21750 3.24449 3.07505 3.15687 3.27143 3.18967 3.28244 3.01867 -0.82946 1.15385 1.21051 -3.08937 -2.73454 -0.75124 -1.87474 -0.02537 2.35939 -2.07442 0.02373 1.87310 1.30295 -3.13721 -0.90332 0.93970 -2.82155 -0.97853 -1.00973 3.10871 1.23968 -2.93513 1.18331 -0.68572 0.87858 -1.10822 -1.17354 3.12285 2.82331 0.83652 1.81995 0.12381 -2.37692 2.21012 -0.08907 -1.78521 -1.29440 3.12638 0.63370 -1.22871 0.80173 -0.94757 3.08669 2.69342 0.94412 -1.30481 -1.38579 0.99904 3.11983 0.52031 2.90514 -1.25726 3.09165 1.32806 1.24970 -0.51389 -2.36193 1.58285 -0.48087 -0.52633 -2.86473 1.35473 0.55954 2.37799 -1.28707 0.53138 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00053 -0.00068 -0.00019 -0.00003 0.00001 0.00001 0.00000 -0.00015 0.00007 -0.00001 0.00000 -0.00053 0.00021 0.00007 0.00007 0.00002 -0.00023 0.00003 0.00039 -0.00040 -0.00003 0.00001 -0.00021 0.00019 0.00001 0.00004 0.00002 0.00003 0.00003 -0.00029 0.00150 0.00009 -0.00024 -0.00084 0.00132 -0.00002 0.00008 0.00017 0.00006 0.00163 -0.00154 0.00102 -0.00117 -0.00006 -0.00107 -0.00029 0.00001 0.00081 -0.00065 -0.00010 -0.00295 -0.00021 0.00007 -0.00011 0.00020 -0.00013 0.00075 0.00058 -0.00050 -0.00077 -0.00005 0.00037 -0.00013 -0.00006 0.00025 0.00039 -0.00086 0.00003 0.00017 0.00007 -0.00010 -0.00019 0.00000 0.00023 0.00088 0.00016 0.00008 -0.00054 -0.00011 -0.00003 -0.00033 -0.00018 0.00042 0.00028 0.00047 -0.00018 0.00052 -0.00010 -0.00354 -0.00202 -0.00257 -0.00106 -0.00346 -0.00194 0.00054 0.00003 0.00081 0.00029 0.00175 0.00124 0.00003 -0.00000 0.00017 0.00013 0.00068 0.00065 -0.00019 0.00151 0.00253 -0.00059 0.00111 0.00213 -0.00159 -0.00031 -0.00093 0.00034 -0.00016 0.00112 -0.00052 -0.00070 0.00160 0.00142 -0.00071 -0.00089 0.00013 -0.00055 -0.00042 -0.00111 -0.00022 -0.00001 0.00099 -0.00012 0.00010 0.00110 0.00391 0.00379 0.00465 0.00072 0.00060 0.00146 -0.00062 -0.00060 -0.00021 -0.00018 -0.00046 -0.00096 -0.00001 -0.00059 -0.00108 -0.00013 -0.00028 0.00008 -0.00042 -0.00005 0.00004 0.00000 0.00053 -0.00068 -0.00019 -0.00003 0.00001 0.00001 0.00000 -0.00015 0.00007 -0.00001 0.00000 -0.00053 0.00021 0.00007 0.00007 0.00002 -0.00023 0.00003 0.00039 -0.00040 -0.00003 0.00001 -0.00021 0.00019 0.00001 0.00004 0.00002 0.00003 0.00003 -0.00029 0.00150 0.00009 -0.00024 -0.00084 0.00132 -0.00002 0.00008 0.00017 0.00007 0.00163 -0.00154 0.00102 -0.00117 -0.00006 -0.00107 -0.00029 0.00001 0.00081 -0.00065 -0.00010 -0.00295 -0.00021 0.00007 -0.00011 0.00020 -0.00013 0.00075 0.00058 -0.00050 -0.00077 -0.00005 0.00037 -0.00013 -0.00006 0.00025 0.00039 -0.00086 0.00003 0.00017 0.00007 -0.00010 -0.00019 0.00000 0.00023 0.00087 0.00016 0.00008 -0.00054 -0.00011 -0.00003 -0.00033 -0.00018 0.00042 0.00028 0.00047 -0.00018 0.00052 -0.00010 -0.00354 -0.00202 -0.00257 -0.00106 -0.00346 -0.00194 0.00054 0.00003 0.00081 0.00029 0.00175 0.00124 0.00003 -0.00000 0.00017 0.00013 0.00068 0.00065 -0.00019 0.00151 0.00253 -0.00059 0.00111 0.00213 -0.00159 -0.00031 -0.00093 0.00034 -0.00016 0.00112 -0.00052 -0.00070 0.00160 0.00142 -0.00071 -0.00089 0.00013 -0.00055 -0.00042 -0.00111 -0.00022 -0.00001 0.00099 -0.00012 0.00009 0.00110 0.00391 0.00378 0.00465 0.00072 0.00059 0.00146 -0.00062 -0.00060 -0.00021 -0.00018 -0.00046 -0.00096 -0.00001 -0.00059 -0.00108 -0.00013 -0.00028 0.00008 -0.00042 -0.00005 1.87480 1.82413 3.44846 3.33473 3.25187 1.85145 1.82356 1.82372 1.82396 3.29134 1.86106 1.86773 1.82423 3.35619 3.44112 1.85801 3.40849 1.85541 3.25604 1.85688 3.49313 3.38859 1.85035 1.84810 3.43839 3.50024 1.82349 1.87388 1.85210 1.85803 1.85263 1.82739 1.81206 2.06010 2.02490 1.86042 1.92603 1.83487 1.76592 1.85317 1.81563 1.88149 2.03614 2.05505 1.80442 1.83429 1.93568 1.73858 1.83535 1.80642 1.78915 1.83352 1.90814 1.61501 1.83746 1.84995 1.62504 1.71392 2.09511 1.86419 2.14873 1.74410 1.85457 1.79694 1.73778 1.80410 3.09250 3.14103 2.99205 3.04022 3.02324 3.14461 2.96332 3.08729 2.96164 3.02423 2.98884 3.01001 3.26522 3.03486 3.12465 3.23409 3.21717 3.24431 3.07547 3.15716 3.27190 3.18949 3.28296 3.01857 -0.83299 1.15183 1.20794 -3.09043 -2.73800 -0.75318 -1.87420 -0.02534 2.36020 -2.07413 0.02548 1.87434 1.30299 -3.13721 -0.90316 0.93983 -2.82087 -0.97788 -1.00992 3.11022 1.24221 -2.93572 1.18442 -0.68358 0.87699 -1.10853 -1.17447 3.12319 2.82315 0.83763 1.81943 0.12311 -2.37532 2.21154 -0.08977 -1.78610 -1.29426 3.12583 0.63328 -1.22982 0.80150 -0.94758 3.08768 2.69330 0.94421 -1.30371 -1.38188 1.00283 3.12448 0.52103 2.90573 -1.25580 3.09103 1.32747 1.24950 -0.51407 -2.36239 1.58190 -0.48088 -0.52691 -2.86581 1.35460 0.55926 2.37808 -1.28749 0.53133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.008717 0.001283 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.073399e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 598.3984860377 27 27 27 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) -0.0246297390 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.992080 0.000000 0.965287 1.564805 0.000000 1.824564 2.287586 2.432311 0.000000 4.693386 5.251320 5.403400 3.594133 0.000000 5.096763 4.324357 5.400362 4.970537 7.931753 0.000000 2.743911 3.120093 3.318429 3.652655 4.157100 7.168939 0.000000 3.174756 3.349080 3.645270 4.375188 5.079938 7.336395 0.965196 0.000000 3.979158 4.012470 4.904392 3.822832 3.188550 6.693391 2.723095 3.219358 0.000000 3.404923 3.539366 4.263433 3.619740 3.377634 6.804813 1.741782 2.265098 0.988365 0.000000 1.765025 2.220631 2.354262 2.879054 4.216528 6.406229 0.984793 1.548435 3.028156 2.160676 0.000000 4.861155 4.874637 5.763364 4.779819 3.661767 7.469664 3.204740 3.553709 0.965341 1.562090 3.720204 0.000000 4.415608 4.823698 5.213757 3.186320 0.964976 7.128690 4.165413 5.044925 2.753317 3.132295 4.122519 3.336537 0.000000 4.128754 4.432469 5.002935 3.244658 1.546653 6.933999 3.497962 4.304499 1.776298 2.232258 3.576325 2.372918 0.983177 0.000000 2.801431 3.176109 3.384265 0.979761 3.281362 5.115442 4.369262 5.153542 4.030982 4.039330 3.706846 4.961915 2.782221 3.085385 0.000000 3.191610 3.617447 3.893258 1.557868 2.330232 5.797227 4.085494 4.942810 3.410147 3.518816 3.619703 4.282285 1.803654 2.193881 0.981828 0.000000 4.241388 3.545335 4.518661 4.084369 7.211113 0.965064 6.469214 6.702322 6.176573 6.214341 5.654432 7.015974 6.459475 6.307744 4.275635 5.017519 0.000000 4.110225 3.509587 4.550727 3.596238 6.457653 1.545835 6.183991 6.522448 5.571588 5.723184 5.420294 6.413824 5.660083 5.556765 3.619104 4.288478 0.982604 0.000000 4.032768 3.453297 4.918625 3.883644 5.105347 4.256341 4.365386 4.579524 2.799025 3.224137 4.112333 3.368342 4.289743 3.648442 4.059630 3.980636 4.010925 3.457934 0.000000 3.819858 3.441540 4.763476 3.649928 4.329712 5.080951 3.659418 3.960527 1.820851 2.321022 3.555480 2.425041 3.582847 2.824125 3.841585 3.561297 4.711697 4.120195 0.979180 0.000000 3.963447 3.449058 4.826866 3.437614 4.881456 3.777331 4.751743 5.108944 3.197599 3.656620 4.362404 3.889388 3.996937 3.558950 3.440368 3.456954 3.474460 2.755900 0.977967 1.555562 0.000000 4.155027 3.806023 4.843809 3.052500 5.044564 3.215748 5.712866 6.231906 4.495210 4.871044 5.107425 5.309516 4.166025 4.157004 2.709736 3.073482 2.764527 1.793374 2.814396 3.236362 1.852144 0.000000 5.030524 4.747244 5.704817 3.734974 5.275209 3.714406 6.506781 7.074357 5.056993 5.545606 5.944891 5.810281 4.377377 4.509635 3.180101 3.450211 3.397758 2.424399 3.486455 3.880512 2.513111 0.964946 0.000000 3.541924 3.412812 4.221119 2.171350 4.294464 3.822421 5.161480 5.783579 4.184342 4.455737 4.522577 5.070032 3.491505 3.596749 1.723141 2.160625 3.163164 2.286053 3.121268 3.278801 2.247192 0.991592 1.565326 0.000000 2.707853 1.720917 3.181209 3.563107 6.324607 3.285518 4.186852 4.161097 4.421191 4.180052 3.510091 5.164310 5.711434 5.196145 4.225658 4.650720 2.814539 2.955702 2.792498 3.212095 2.950857 3.649636 4.596610 3.717200 0.000000 3.088652 2.162699 3.468448 3.601413 6.626931 2.353332 4.976410 5.050217 5.025283 4.888469 4.221087 5.818729 5.953451 5.565266 4.135111 4.707278 1.848278 2.131424 3.086740 3.666069 2.966308 3.211675 4.116439 3.394034 0.980082 0.000000 2.989767 2.119235 3.683602 3.511989 5.820166 3.476591 4.013613 4.054874 3.687733 3.617810 3.481727 4.393427 5.137173 4.553849 4.042269 4.300973 3.091099 2.948441 1.819632 2.291752 2.111807 3.210344 4.125317 3.364087 0.983210 1.540435 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1263,-1.4521,-1.5761;.5434,-1.6542,-.8725;.1271,-1.976,-2.3462;-.1025,.3658,-1.7303;-3.1639,2.0648,-.9186;4.3543,-.0758,.4257;-2.5103,-1.9985,-.3322;-2.4268,-2.8568,.1013;-2.2645,.0803,1.4095;-2.4074,-.7165,.8423;-1.6657,-1.8754,-.8235;-2.9209,.029,2.1154;-2.3643,2.164,-.3875;-2.4095,1.4439,.2804;-.0652,1.3448,-1.7231;-.9078,1.6307,-1.308;3.6784,-.1153,-.262;3.0773,.6386,-.0726;.4468,.093,2.1046;-.508,.1115,1.8881;.8513,.7859,1.5455;1.7338,1.7802,.256;1.9142,2.7236,.3491;1.0936,1.6929,-.4962;1.5961,-1.8603,.4731;2.396,-1.362,.2043;1.159,-1.2588,1.1164; 0.8766710 0.5688475 0.4984087 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= 306 RedAO= T EigKep= 2.10D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.327440572525 -688.327440573 1 6.859636094001e+02 -2.824622840101e+03 8.519472403479e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.89D+01 1.40D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.31D+00 1.68D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.36D-02 1.11D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.48D-05 5.22D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 7.18D-08 1.91D-05. 49 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 7.63D-11 7.34D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.99D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 458 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.715 -0.114 98.229 -0.714 0.859 96.834 94.090 -0.050 91.350 -0.687 0.722 89.799 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3566.200S Sat Oct 1 17:23:12 2022 -19.13036 -19.12894 -19.12695 -19.12501 -19.12275 -19.12235 -19.11311 -19.11229 -19.11147 -1.02837 -1.02167 -1.01921 -1.01221 -1.00922 -1.00601 -0.99919 -0.99227 -0.98940 -0.54330 -0.54044 -0.53769 -0.53158 -0.52959 -0.52883 -0.52408 -0.52338 -0.51760 -0.43276 -0.42771 -0.42243 -0.40603 -0.40441 -0.39589 -0.38743 -0.38477 -0.37002 -0.32939 -0.32857 -0.32671 -0.32405 -0.32126 -0.31941 -0.31829 -0.31593 -0.31183 0.00410 0.03482 0.04533 0.05646 0.07123 0.07810 0.08858 0.10341 0.10723 0.12050 0.12605 0.12859 0.13780 0.14199 0.14486 0.15169 0.15695 0.16617 0.17325 0.17785 0.18010 0.18581 0.19806 0.20110 0.20919 0.21473 0.21876 0.22893 0.22955 0.23727 0.24717 0.25277 0.26136 0.26583 0.26968 0.27516 0.27806 0.28290 0.28478 0.28983 0.29421 0.29881 0.30591 0.30823 0.33737 0.35960 0.38813 0.39250 0.40498 0.45374 0.45890 0.46881 0.47840 0.49682 0.50371 0.51553 0.52401 0.54308 0.54569 0.55639 0.56835 0.58606 0.59052 0.60332 0.61444 0.62339 0.63155 0.64534 0.65252 0.66939 0.68361 0.69271 0.91983 0.95537 0.96655 0.96793 0.98262 0.98993 0.99907 1.01314 1.01653 1.01992 1.03137 1.04668 1.05865 1.06169 1.06389 1.07284 1.07897 1.08588 1.10124 1.10322 1.10658 1.11426 1.12055 1.12701 1.13228 1.14548 1.16206 1.20747 1.21821 1.22979 1.25503 1.26302 1.27762 1.29359 1.30502 1.31502 1.32767 1.33020 1.34514 1.36367 1.36633 1.37197 1.38530 1.40043 1.40888 1.41322 1.43261 1.44212 1.46631 1.48197 1.50735 1.51615 1.53418 1.56120 1.57949 1.58887 1.59500 1.62186 1.62510 1.63053 1.66423 1.68031 1.70342 1.71105 1.73291 1.73995 1.75130 1.76877 1.78073 1.81216 1.83324 1.85104 2.01677 2.02569 2.03338 2.04693 2.04846 2.05912 2.25331 2.26097 2.27236 2.29357 2.31694 2.32250 2.34259 2.37045 2.37422 2.39849 2.43950 2.46450 2.56476 2.58061 2.58448 2.59021 2.61469 2.62905 2.67549 2.70357 2.71317 2.71884 2.72700 2.74174 2.77074 2.78268 2.79996 2.81380 2.84567 2.86789 3.06113 3.07045 3.07651 3.08161 3.08530 3.09696 3.10596 3.11482 3.12401 3.12743 3.14068 3.15339 3.16561 3.16919 3.17510 3.17952 3.18859 3.19491 3.29027 3.29211 3.31013 3.31876 3.32577 3.32904 3.34108 3.35302 3.37098 3.67799 3.69056 3.70361 3.71155 3.72541 3.72975 3.74887 3.75326 3.77034 3.90134 3.90333 3.90835 3.91637 3.93385 3.93561 3.94284 3.94812 3.95269 4.99984 5.00513 5.01075 5.03274 5.03715 5.05025 5.05716 5.06300 5.06778 5.36238 5.38075 5.39189 5.40659 5.44257 5.45205 5.47589 5.48949 5.49960 5.65069 5.65592 5.66728 5.66954 5.67742 5.68394 5.73087 5.74700 5.75253 49.87032 49.87895 49.89429 49.91179 49.92241 49.92796 49.93885 49.94741 49.97461 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 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 -0.752771 0.422766 0.335567 0.377889 0.318885 0.319320 -0.736687 0.318663 -0.749257 0.427096 0.416631 0.337695 -0.745360 0.412895 -0.782316 0.410359 -0.736517 0.407383 -0.758826 0.393714 0.369690 -0.756072 0.342545 0.414313 -0.749934 0.380100 0.362231 -0.00000 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 0.005562 -0.001393 0.015534 -0.013580 0.005932 -0.009814 0.004578 0.000786 -0.007603 -0.00000 -1.28309056e+00 -3.30500940e-01 2.65868469e-01 1.01715406e+02 -1.14213924e-01 9.82294874e+01 -7.14055359e-01 8.59359260e-01 9.68344731e+01 -11.1861 -0.0011 -0.0003 0.0009 2.3919 11.4642 25.4857 36.9568 44.2239 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2115 36.6748 44.1871 45.7251 55.3299 62.5633 74.2649 78.1037 88.8501 174.9015 179.4639 188.2909 192.9770 197.3675 206.5812 212.4490 217.5342 221.3909 229.4122 255.0756 259.2323 263.1122 270.3988 271.9486 279.7984 288.6675 299.4686 392.5619 401.3574 407.7127 471.1576 475.5712 491.8733 530.7967 565.2630 583.1384 646.2134 658.7379 690.5992 707.8679 732.5616 748.6058 754.7414 768.4090 798.5426 816.7821 875.3373 888.4739 1598.1490 1608.9745 1609.8497 1617.2530 1620.9465 1630.2259 1636.1079 1641.5322 1673.7743 3227.7896 3246.8041 3303.6323 3407.9181 3416.2096 3428.4602 3439.2496 3468.9118 3509.6561 3512.7169 3516.9559 3553.0471 3826.7884 3828.8706 3829.6414 3831.5836 3832.4655 3833.8609 5.1825 6.1016 4.9909 6.0262 6.0096 6.9055 6.3997 6.5463 7.2852 5.6670 4.7703 4.9680 3.8713 5.4367 4.0189 1.6122 5.3226 2.2415 3.6965 4.5336 1.4081 1.5903 2.7518 2.0675 1.3309 1.2839 1.3042 1.0635 1.0915 1.0531 1.0635 1.0739 1.0792 1.0351 1.0471 1.0460 1.0565 1.0503 1.0525 1.0428 1.0470 1.0369 1.0503 1.0331 1.0498 1.0366 1.0379 1.0345 1.0770 1.0747 1.0747 1.0729 1.0714 1.0688 1.0678 1.0657 1.0694 1.0673 1.0670 1.0667 1.0636 1.0643 1.0683 1.0599 1.0582 1.0605 1.0730 1.0657 1.0810 1.0663 1.0666 1.0667 1.0672 1.0663 1.0671 0.0018 0.0048 0.0057 0.0074 0.0108 0.0159 0.0208 0.0235 0.0339 0.1021 0.0905 0.1038 0.0849 0.1248 0.1011 0.0429 0.1484 0.0647 0.1146 0.1738 0.0558 0.0649 0.1185 0.0901 0.0614 0.0630 0.0689 0.0966 0.1036 0.1031 0.1391 0.1431 0.1538 0.1718 0.1971 0.2096 0.2599 0.2685 0.2958 0.3079 0.3310 0.3424 0.3525 0.3594 0.3944 0.4074 0.4686 0.4812 1.6206 1.6392 1.6410 1.6533 1.6586 1.6735 1.6841 1.6920 1.7652 6.5514 6.6271 6.8589 7.2780 7.3180 7.3982 7.3868 7.5023 7.6963 7.8006 7.7662 8.0402 9.2000 9.2133 9.2177 9.2308 9.2280 9.2411 6.7202 1.2466 15.6945 13.3263 2.5154 0.1728 1.5852 4.5457 0.7093 7.5719 2.2985 21.4809 38.0846 5.4494 34.1928 77.5478 91.5544 85.8174 31.3618 60.1741 26.5913 180.4341 101.4017 65.1051 144.0544 210.9976 134.0632 190.8315 76.7912 108.9551 90.7008 83.0691 174.6468 97.3144 48.2697 44.0128 238.8281 48.2245 464.9837 217.7485 434.4133 321.0617 526.0253 271.0879 157.4160 44.8231 91.8399 250.7834 274.8238 227.0850 150.4889 92.3172 105.6632 31.9867 36.9079 41.3046 134.4255 600.3013 2316.3471 1354.8644 1756.6805 703.2336 256.5021 1677.4145 606.8306 1021.4217 883.7470 390.8285 1060.2113 111.5964 156.3251 138.4756 107.3917 92.2424 154.7502 -0.08 0.11 -0.07 -0.06 0.08 -0.10 -0.11 0.13 -0.10 0.02 0.12 -0.03 0.03 0.09 -0.12 -0.04 -0.11 0.05 0.17 -0.27 0.27 0.47 -0.15 0.45 -0.05 0.07 -0.09 0.01 -0.02 0.02 0.07 -0.14 0.14 -0.05 0.12 -0.09 0.00 0.08 -0.08 -0.02 0.05 -0.11 0.06 0.11 0.01 0.05 0.13 -0.02 -0.01 -0.04 0.02 0.01 -0.04 0.04 -0.06 -0.05 -0.03 -0.05 0.00 -0.05 -0.02 -0.04 0.01 0.03 -0.01 0.07 0.06 -0.02 0.11 0.04 0.03 0.05 -0.08 -0.01 -0.11 -0.06 -0.02 -0.07 -0.08 -0.03 -0.08 -0.02 -0.01 0.01 -0.04 0.03 0.04 0.04 0.00 0.03 -0.02 -0.01 -0.03 0.19 0.37 0.31 -0.02 -0.03 0.04 -0.02 -0.20 -0.07 0.04 -0.19 -0.06 -0.08 -0.19 -0.07 -0.06 -0.18 -0.08 -0.01 -0.14 -0.05 -0.08 -0.21 -0.07 0.24 0.10 0.28 0.14 -0.02 0.14 -0.01 -0.01 -0.07 0.06 0.02 0.05 -0.00 -0.04 0.02 0.02 -0.01 -0.03 -0.08 0.20 -0.06 -0.08 0.11 -0.09 -0.09 0.17 -0.10 0.05 0.05 -0.13 0.07 0.05 -0.18 0.05 0.02 -0.13 -0.08 0.08 0.08 -0.06 0.04 0.07 -0.07 0.13 0.04 -0.06 -0.01 -0.10 -0.02 -0.00 -0.13 -0.10 -0.03 -0.10 -0.10 -0.02 -0.11 -0.05 -0.01 0.11 -0.18 -0.03 0.68 0.00 0.06 0.05 -0.00 0.05 0.03 0.04 0.02 0.09 0.03 0.03 0.08 -0.02 0.04 0.00 0.06 -0.00 0.11 -0.02 -0.01 0.06 0.01 0.01 0.08 -0.10 -0.02 -0.10 -0.08 -0.02 -0.04 0.14 0.03 0.36 0.04 -0.01 0.17 0.07 -0.02 -0.09 0.05 -0.01 -0.02 0.04 -0.03 -0.11 -0.03 -0.01 -0.15 -0.06 -0.01 -0.15 -0.04 -0.03 -0.14 -0.01 -0.01 -0.14 0.02 -0.02 -0.04 -0.02 -0.04 -0.12 -0.06 -0.19 0.03 0.02 -0.13 -0.03 -0.11 -0.20 0.02 -0.01 -0.17 0.02 0.17 0.34 0.06 0.03 0.22 -0.02 -0.09 -0.00 0.07 -0.13 0.04 0.15 -0.09 0.09 -0.04 -0.11 0.08 -0.03 -0.07 -0.07 0.08 -0.10 0.13 -0.05 0.21 0.16 0.04 0.10 0.14 0.01 0.05 -0.18 -0.01 0.07 -0.10 -0.02 0.04 0.24 -0.03 -0.01 0.18 0.04 -0.08 -0.18 -0.05 -0.08 -0.13 -0.04 -0.08 -0.11 0.02 -0.12 0.01 0.10 -0.25 0.04 0.11 -0.05 -0.07 0.06 0.15 0.02 -0.11 0.10 0.11 -0.10 0.08 -0.04 -0.10 0.23 0.02 0.04 0.19 -0.03 0.06 0.24 0.03 0.03 -0.14 0.02 0.02 -0.12 0.32 0.16 0.04 0.09 -0.10 0.21 0.05 -0.01 0.24 0.09 0.06 -0.08 0.10 -0.04 0.01 0.10 -0.06 0.22 0.06 0.01 -0.08 0.01 -0.04 -0.08 0.21 0.11 -0.10 0.17 0.07 -0.20 0.02 -0.04 -0.18 0.02 0.01 -0.03 -0.07 -0.02 -0.08 -0.09 -0.07 -0.06 -0.09 -0.07 -0.07 -0.05 -0.04 -0.05 -0.11 -0.09 -0.10 -0.11 -0.11 -0.07 -0.12 -0.06 -0.13 -0.04 -0.09 0.10 -0.15 0.13 0.09 -0.13 0.13 0.04 -0.13 0.08 -0.08 -0.00 0.17 -0.00 0.00 0.10 -0.08 0.11 0.10 -0.11 0.01 0.24 -0.16 0.04 -0.10 0.17 -0.04 0.09 -0.17 -0.10 -0.04 -0.19 -0.08 0.01 -0.06 0.00 -0.16 -0.11 -0.02 -0.11 -0.11 -0.10 0.05 0.04 0.00 -0.06 -0.23 0.10 -0.01 -0.20 0.04 -0.06 -0.08 0.01 0.23 -0.09 0.06 0.17 0.25 -0.02 0.02 0.23 -0.02 -0.03 -0.02 0.01 -0.16 -0.01 0.02 -0.22 0.03 0.02 -0.11 0.22 -0.02 -0.04 0.23 -0.02 -0.04 0.11 -0.00 0.05 0.16 0.02 -0.01 0.16 0.01 -0.02 0.14 0.03 -0.04 -0.08 0.06 0.14 -0.08 0.03 0.13 -0.05 0.13 0.11 -0.08 0.05 0.01 -0.05 0.15 0.04 -0.13 0.07 0.10 -0.12 -0.15 -0.06 -0.10 -0.12 -0.00 0.30 -0.02 -0.22 0.15 -0.04 -0.15 -0.10 -0.12 -0.01 0.35 0.10 -0.16 0.00 0.14 -0.03 0.12 0.06 -0.11 -0.06 0.05 -0.10 -0.05 0.11 -0.12 -0.11 0.04 0.08 -0.14 0.02 0.05 0.20 -0.06 0.12 0.21 -0.12 0.04 0.18 -0.08 0.08 -0.14 0.03 -0.01 -0.14 0.03 0.02 -0.12 0.05 -0.02 0.02 -0.10 0.06 -0.01 -0.09 0.03 0.07 -0.12 0.11 -0.03 0.24 0.23 0.01 0.15 0.16 -0.14 0.24 0.20 0.13 0.18 -0.11 0.12 -0.16 -0.05 0.07 0.12 -0.04 -0.11 0.01 0.04 -0.11 -0.03 -0.04 -0.13 -0.06 0.12 -0.18 -0.06 0.13 -0.07 0.11 0.14 -0.15 0.01 0.10 0.11 -0.16 -0.04 0.08 -0.12 -0.01 0.08 0.19 -0.23 0.10 0.15 -0.15 0.04 0.03 -0.01 -0.01 -0.01 -0.03 -0.06 -0.12 -0.13 -0.08 -0.12 -0.06 -0.10 -0.10 -0.14 -0.04 -0.04 -0.06 -0.00 -0.06 0.06 0.02 0.07 -0.13 0.15 -0.09 0.06 0.12 -0.06 0.05 0.11 -0.10 0.05 0.04 -0.06 0.03 0.03 -0.15 0.01 0.01 -0.02 -0.01 0.11 -0.02 0.14 0.04 -0.05 -0.02 -0.18 -0.05 -0.00 0.01 0.02 0.02 -0.01 0.01 0.01 -0.00 0.00 0.03 -0.01 0.00 0.03 0.02 0.00 0.02 0.07 -0.04 0.09 0.01 -0.03 0.01 -0.01 -0.01 0.03 0.08 -0.02 0.13 0.05 -0.04 0.10 -0.27 -0.02 0.08 -0.14 0.07 0.09 0.06 -0.04 -0.32 0.04 0.03 -0.24 0.05 0.05 -0.21 0.07 0.38 0.00 0.05 0.39 -0.08 0.06 0.27 0.02 -0.01 -0.24 0.02 -0.05 -0.18 -0.01 -0.05 -0.18 -0.07 0.03 -0.06 -0.08 0.05 -0.07 -0.12 0.01 -0.04 -0.10 0.02 0.06 -0.06 -0.02 0.12 -0.06 -0.06 -0.06 0.02 -0.08 -0.12 -0.05 -0.05 -0.11 -0.04 -0.25 0.03 0.09 -0.17 0.04 0.08 -0.07 -0.09 -0.02 -0.42 0.07 -0.06 -0.03 0.07 -0.04 -0.10 0.08 -0.04 0.00 0.06 -0.07 0.01 0.05 -0.05 -0.07 -0.05 0.03 -0.02 0.00 0.00 0.13 0.07 0.28 0.14 0.06 0.29 0.11 0.00 0.18 0.08 0.11 -0.05 0.17 0.10 -0.15 0.06 0.09 -0.03 0.19 -0.12 -0.09 0.14 -0.02 -0.09 0.20 -0.23 -0.02 -0.01 0.20 0.17 0.06 0.14 0.11 -0.00 0.38 0.05 -0.04 -0.20 0.21 0.12 -0.01 -0.09 -0.30 -0.13 0.19 0.09 0.03 -0.05 0.13 0.03 -0.06 -0.06 0.01 -0.03 -0.01 0.01 -0.04 0.11 0.10 0.01 -0.13 0.03 -0.10 0.09 -0.04 -0.04 0.02 -0.03 -0.03 -0.01 -0.19 0.17 -0.01 -0.13 0.12 -0.16 -0.02 0.04 -0.15 0.01 -0.02 0.03 0.01 0.05 0.03 -0.00 0.05 0.02 -0.01 0.02 -0.02 -0.07 -0.12 0.04 -0.07 -0.28 -0.09 -0.16 -0.07 0.05 0.08 -0.17 0.03 0.14 -0.16 0.07 -0.01 -0.08 0.01 0.05 -0.11 -0.03 -0.03 -0.11 0.06 0.17 -0.16 -0.02 0.01 0.08 0.12 -0.04 -0.09 0.05 0.17 -0.01 -0.06 -0.06 -0.01 0.01 -0.05 -0.00 -0.07 0.06 0.02 -0.06 0.04 0.05 -0.09 -0.03 -0.05 -0.11 0.10 -0.01 0.09 -0.04 -0.04 0.02 -0.01 -0.00 -0.00 0.01 0.16 -0.03 0.00 0.13 0.06 0.09 -0.02 -0.06 -0.02 0.01 0.16 0.23 -0.12 0.16 0.21 -0.05 0.16 0.13 -0.28 -0.16 -0.17 0.06 -0.35 -0.16 0.32 -0.16 -0.11 0.03 -0.00 -0.17 0.06 0.01 -0.22 0.02 0.03 -0.08 -0.01 -0.02 0.03 -0.09 -0.08 -0.02 -0.06 0.03 0.07 -0.10 -0.03 0.03 0.04 0.11 -0.08 -0.07 -0.08 0.33 0.07 -0.02 0.00 0.02 0.04 0.03 0.06 0.01 0.02 -0.04 -0.00 0.02 -0.03 -0.06 0.00 -0.04 -0.04 0.08 -0.08 0.07 -0.05 -0.01 0.04 -0.05 -0.00 -0.02 0.03 0.11 -0.03 0.02 0.12 0.03 0.22 -0.02 -0.14 0.11 -0.09 -0.06 -0.11 0.10 -0.05 -0.07 0.07 -0.03 -0.11 0.15 0.12 -0.01 -0.18 0.43 -0.05 -0.47 0.01 -0.03 -0.10 -0.09 -0.12 0.12 -0.12 -0.10 0.12 -0.11 -0.12 0.11 0.04 0.14 0.02 -0.03 0.09 0.07 0.17 0.28 -0.04 0.08 -0.21 0.03 -0.14 0.21 -0.04 0.05 0.03 0.01 -0.01 -0.13 -0.09 0.06 -0.16 -0.18 -0.05 -0.03 0.22 -0.02 0.01 0.19 -0.02 -0.01 -0.07 0.04 -0.18 0.30 -0.11 0.19 -0.07 -0.13 0.24 -0.05 0.11 -0.20 -0.06 0.11 -0.13 -0.15 0.11 0.07 -0.05 0.07 0.03 -0.02 0.10 -0.10 -0.04 0.08 -0.06 0.07 0.05 -0.03 -0.00 0.00 0.04 -0.00 -0.09 0.07 -0.05 0.04 -0.06 -0.02 -0.19 0.01 0.07 -0.15 -0.08 0.06 -0.13 0.07 0.07 -0.08 0.03 0.08 -0.08 -0.02 0.08 -0.14 -0.01 0.08 -0.08 -0.05 0.03 0.03 0.00 0.06 -0.07 -0.32 0.21 0.11 0.06 -0.03 0.18 0.12 0.06 -0.10 0.02 -0.10 -0.02 0.02 -0.14 0.11 0.10 -0.03 -0.30 0.10 -0.29 0.06 -0.09 0.02 0.03 -0.11 0.01 -0.11 -0.05 -0.02 -0.09 -0.05 0.02 0.22 -0.04 -0.09 0.22 -0.05 -0.07 0.08 -0.02 0.07 0.08 -0.01 0.09 0.05 -0.00 0.07 -0.04 0.18 0.05 -0.29 0.22 0.13 -0.04 0.10 0.06 -0.11 -0.09 0.01 -0.10 -0.15 -0.06 -0.02 -0.04 0.03 0.01 0.07 -0.06 0.03 0.07 -0.07 0.08 0.19 -0.12 -0.04 -0.07 0.02 0.01 -0.01 0.03 0.59 0.40 -0.53 -0.05 -0.02 0.02 -0.02 0.00 0.05 0.02 0.03 -0.02 -0.01 0.02 0.01 -0.07 -0.01 -0.00 0.01 0.08 -0.02 0.03 -0.04 0.00 0.03 -0.03 0.01 -0.05 -0.07 0.01 -0.05 -0.06 0.02 0.02 -0.08 0.06 0.11 -0.02 0.06 -0.02 -0.03 0.02 -0.02 -0.02 0.01 -0.02 -0.02 0.04 -0.01 0.07 -0.01 -0.13 0.09 -0.01 -0.02 -0.00 0.01 0.02 0.02 -0.00 0.09 -0.03 0.14 -0.01 -0.00 -0.00 0.13 -0.09 -0.01 0.07 0.04 0.09 0.26 -0.14 0.07 -0.11 0.16 0.05 0.20 -0.04 -0.16 -0.20 -0.26 0.19 -0.08 -0.12 -0.05 -0.12 -0.13 -0.05 -0.04 0.09 0.09 -0.07 0.09 0.12 -0.05 -0.13 0.01 -0.08 0.17 0.05 0.16 -0.04 -0.11 0.06 0.04 -0.03 -0.17 0.15 0.10 -0.18 0.10 0.15 -0.01 -0.09 -0.01 0.03 -0.05 -0.07 0.12 -0.18 -0.07 0.09 -0.11 0.05 0.06 -0.07 0.02 -0.03 0.03 -0.03 -0.05 0.03 0.02 -0.10 0.07 0.02 -0.06 0.23 0.05 -0.05 0.19 0.01 -0.04 0.26 0.05 -0.09 -0.08 0.08 -0.05 -0.02 0.06 -0.22 -0.27 0.16 -0.01 0.06 -0.03 0.03 -0.01 -0.06 0.43 0.48 -0.43 0.10 0.03 -0.05 0.10 0.03 -0.04 -0.08 -0.02 -0.01 -0.00 -0.00 -0.05 0.13 0.05 -0.01 -0.19 -0.04 -0.11 -0.01 0.01 -0.00 -0.03 -0.00 -0.02 0.01 0.06 -0.01 0.02 0.06 0.01 -0.05 0.04 0.06 -0.04 0.04 0.08 0.13 -0.03 -0.03 0.12 0.00 0.04 0.11 -0.02 -0.04 0.04 -0.06 -0.01 0.07 -0.07 0.03 0.03 -0.01 -0.02 -0.07 0.04 -0.02 -0.00 -0.02 0.09 -0.05 0.03 0.01 0.11 0.04 -0.03 0.05 0.05 0.04 0.21 0.06 -0.01 0.14 -0.07 -0.07 -0.15 -0.15 0.26 -0.14 -0.07 0.09 -0.10 -0.02 0.03 0.03 0.12 0.28 -0.07 0.12 -0.13 -0.11 0.10 -0.10 -0.11 -0.02 0.03 -0.29 0.36 -0.32 -0.11 -0.10 0.19 0.02 -0.17 0.14 0.10 -0.06 -0.09 0.10 -0.10 -0.06 -0.05 0.04 0.00 -0.05 0.04 0.02 0.13 -0.05 -0.04 0.12 0.01 0.01 0.12 -0.02 -0.01 0.04 -0.05 0.02 0.07 -0.05 0.03 0.08 -0.03 -0.01 -0.05 0.07 0.03 -0.05 0.07 -0.00 -0.03 0.09 0.04 -0.01 -0.02 0.10 0.03 -0.05 0.07 -0.09 -0.05 0.09 -0.03 -0.01 0.00 0.07 -0.36 0.04 0.07 0.08 -0.06 0.05 -0.17 -0.18 0.06 -0.21 -0.29 0.09 0.27 0.09 0.04 0.22 0.20 0.11 -0.04 -0.06 0.14 0.35 0.15 0.01 -0.08 0.08 0.12 0.01 0.18 -0.07 -0.01 -0.07 -0.03 -0.03 0.03 0.00 0.05 0.00 -0.02 0.02 0.06 -0.13 0.06 -0.00 -0.12 0.16 -0.02 -0.04 0.03 0.03 0.06 -0.01 0.07 0.20 -0.03 0.02 0.09 0.04 0.06 -0.04 -0.08 -0.10 -0.03 -0.07 -0.05 -0.06 -0.11 -0.09 -0.05 -0.00 -0.02 -0.06 0.00 -0.03 -0.11 -0.09 0.02 0.01 0.00 -0.02 0.22 -0.42 -0.25 -0.02 -0.05 0.02 -0.01 -0.02 -0.08 0.44 0.31 0.50 0.02 0.01 0.04 0.01 0.12 -0.11 -0.03 0.09 -0.08 -0.04 -0.07 -0.03 -0.02 0.03 0.03 0.06 0.07 0.08 0.05 0.00 0.02 0.08 0.02 0.07 0.00 -0.03 -0.00 0.02 -0.01 -0.02 -0.02 -0.02 -0.00 -0.02 -0.03 0.02 -0.04 -0.01 -0.02 -0.04 0.01 -0.04 -0.14 0.03 -0.02 -0.03 -0.03 -0.05 0.05 0.02 0.04 0.03 0.03 0.02 0.03 0.02 0.03 -0.04 0.03 -0.03 -0.05 0.02 -0.03 -0.09 -0.04 0.00 -0.04 -0.03 -0.04 -0.30 0.46 0.35 -0.05 -0.03 0.03 -0.01 -0.01 -0.05 0.35 0.24 0.37 -0.01 0.01 0.02 -0.01 0.07 -0.07 -0.03 0.10 -0.06 0.13 -0.18 0.13 0.04 -0.05 -0.06 -0.07 0.01 -0.01 -0.08 -0.03 -0.03 -0.12 -0.06 -0.09 -0.03 0.02 0.01 -0.04 0.01 0.04 0.02 0.01 -0.03 0.02 0.02 -0.06 0.04 0.03 0.03 0.07 -0.02 0.08 0.22 -0.04 -0.01 0.05 0.01 0.09 0.04 0.01 0.05 0.02 0.03 0.01 0.03 0.03 0.02 0.18 -0.03 0.10 0.15 -0.05 0.14 0.23 -0.00 0.10 0.03 0.03 0.06 0.07 -0.06 -0.10 0.11 0.14 -0.08 -0.10 0.01 0.02 0.18 0.35 0.63 0.00 -0.07 0.00 -0.03 0.03 -0.14 -0.07 -0.00 0.08 0.07 -0.23 0.05 0.02 0.02 -0.03 -0.00 0.06 -0.00 -0.04 0.04 -0.01 -0.03 0.02 0.02 0.03 0.03 -0.00 -0.01 -0.01 0.01 -0.02 0.05 0.03 -0.01 0.01 -0.02 -0.01 0.02 0.00 0.01 -0.00 0.01 0.10 -0.02 0.01 0.01 0.05 0.01 -0.13 -0.06 -0.16 -0.06 -0.11 -0.08 -0.07 -0.08 -0.10 0.02 -0.02 0.02 0.02 -0.02 0.03 -0.14 -0.26 0.13 0.15 0.06 -0.02 -0.42 0.50 0.49 0.05 0.09 -0.01 -0.01 -0.03 -0.04 0.09 0.02 0.05 0.02 0.05 0.01 -0.01 0.05 0.03 0.02 0.04 0.02 0.05 0.06 0.04 -0.02 -0.05 -0.00 -0.06 -0.04 0.00 0.14 0.06 0.09 0.03 -0.00 -0.09 0.05 -0.04 -0.00 0.01 -0.05 -0.09 -0.03 -0.01 0.03 -0.03 -0.02 0.03 -0.05 -0.02 -0.00 -0.11 0.03 -0.10 -0.13 0.03 -0.13 -0.13 -0.01 -0.09 -0.02 -0.00 -0.04 0.01 -0.03 -0.00 -0.00 -0.01 -0.02 -0.01 0.00 -0.00 0.01 0.01 -0.01 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 0.04 -0.08 -0.04 -0.01 0.14 0.03 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.07 0.05 -0.06 -0.00 0.01 0.01 0.03 0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.04 -0.04 -0.01 -0.13 -0.15 -0.05 0.02 0.01 -0.03 0.01 0.01 0.00 -0.03 0.13 0.10 -0.10 0.02 0.08 0.70 -0.07 -0.59 -0.04 0.01 0.02 0.01 0.01 -0.00 0.06 -0.08 -0.00 0.04 0.08 -0.04 0.01 0.02 -0.01 -0.00 0.02 0.01 -0.11 -0.17 0.08 0.03 -0.00 -0.06 0.15 -0.06 -0.18 0.00 0.01 0.00 -0.00 0.00 0.01 -0.03 -0.05 -0.08 -0.07 0.06 -0.07 -0.04 -0.01 0.01 0.01 0.03 0.03 0.59 -0.42 0.51 0.00 -0.03 0.03 -0.17 0.02 0.06 0.01 -0.00 -0.01 0.03 -0.04 0.07 0.01 -0.01 -0.00 -0.00 -0.01 -0.01 0.03 -0.01 0.03 0.06 -0.02 -0.12 0.08 -0.02 0.06 -0.02 0.01 -0.00 0.01 0.01 -0.06 -0.01 -0.02 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.02 0.00 0.02 -0.07 -0.08 0.03 -0.02 -0.04 -0.00 0.48 0.69 -0.31 0.02 0.03 0.12 -0.05 0.05 0.07 0.00 0.02 0.00 0.03 0.01 -0.02 -0.06 0.07 0.12 -0.02 0.03 -0.00 0.07 0.06 -0.06 0.01 -0.18 -0.10 0.10 -0.20 0.10 -0.00 -0.03 0.01 -0.04 0.01 0.04 0.03 0.03 -0.01 0.04 0.07 -0.03 0.01 -0.01 0.00 -0.01 -0.01 -0.02 0.01 -0.01 0.01 0.01 -0.00 0.00 0.01 -0.01 0.00 -0.02 -0.00 -0.01 0.02 -0.01 0.00 -0.01 0.04 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.03 0.01 -0.02 -0.04 0.03 0.09 0.09 -0.04 0.01 0.00 0.02 0.20 0.38 -0.36 0.02 -0.03 -0.02 -0.02 0.00 0.01 0.39 -0.03 -0.14 0.02 -0.00 0.01 -0.06 -0.09 0.15 -0.14 0.31 -0.13 0.01 0.23 0.01 -0.01 -0.02 0.03 -0.37 -0.24 -0.23 0.00 0.00 -0.01 0.05 0.00 0.08 0.00 0.00 0.00 0.01 0.00 0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.00 -0.02 0.00 0.00 -0.00 -0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.03 0.01 -0.02 -0.06 0.02 0.08 0.09 -0.05 -0.00 0.00 0.06 -0.15 -0.32 0.27 -0.03 0.10 0.03 -0.02 0.01 0.02 0.43 -0.10 -0.26 -0.03 -0.02 -0.03 -0.19 -0.09 0.11 -0.16 0.39 -0.14 0.14 0.15 0.14 0.01 0.02 -0.02 0.35 0.13 0.12 -0.00 0.00 0.01 -0.03 0.03 -0.09 0.00 -0.01 0.00 -0.04 -0.02 -0.09 0.00 0.00 0.01 0.02 -0.04 -0.07 0.03 -0.01 0.00 0.00 0.00 -0.00 0.02 -0.01 0.07 -0.02 0.06 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 0.01 -0.00 0.02 0.00 -0.03 -0.06 -0.02 -0.01 0.07 -0.02 0.04 0.05 0.06 -0.08 -0.25 0.56 0.21 0.00 -0.00 -0.00 -0.05 0.01 0.03 0.01 0.00 0.00 0.03 0.01 -0.01 0.02 -0.04 0.03 -0.02 -0.01 -0.02 -0.00 -0.00 0.01 -0.08 -0.03 -0.03 -0.00 -0.02 -0.01 -0.01 -0.06 0.00 0.01 -0.04 -0.00 -0.25 -0.12 -0.50 -0.00 -0.00 0.01 -0.01 -0.00 0.02 0.00 -0.04 -0.05 0.02 0.01 0.00 0.05 -0.03 0.35 -0.02 0.25 0.02 0.00 0.01 -0.00 0.06 -0.04 0.07 -0.00 0.01 -0.01 0.01 -0.01 0.01 0.18 -0.17 -0.21 -0.28 0.17 -0.21 -0.09 0.01 0.06 0.00 0.02 -0.01 -0.04 0.03 0.03 0.02 0.00 -0.04 -0.14 0.12 0.22 -0.01 -0.03 -0.00 -0.37 -0.09 0.17 0.19 -0.07 0.24 0.16 0.40 0.18 -0.00 0.00 0.00 0.05 -0.08 -0.09 0.00 0.01 -0.01 0.02 0.11 -0.04 -0.00 -0.00 -0.00 0.00 0.02 -0.06 0.00 -0.00 0.01 0.04 0.01 -0.14 0.09 0.02 0.10 0.01 -0.00 0.01 -0.13 0.04 -0.13 -0.02 -0.15 0.05 -0.01 0.01 0.01 0.01 0.01 0.07 -0.10 0.04 -0.07 0.01 0.00 -0.00 0.09 -0.17 -0.13 -0.25 0.06 -0.13 0.16 -0.03 0.19 0.00 -0.00 -0.00 0.11 -0.24 -0.09 0.00 -0.00 -0.01 -0.03 0.01 0.02 0.00 -0.00 -0.01 -0.05 -0.00 0.01 0.05 0.01 0.08 0.04 0.03 0.03 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.02 0.01 -0.02 -0.08 0.02 0.00 0.01 -0.00 0.05 -0.02 0.25 0.01 0.00 0.01 -0.01 -0.11 0.09 -0.10 -0.08 -0.16 -0.04 0.00 -0.04 0.40 -0.13 0.38 0.05 0.47 -0.16 -0.00 0.01 0.01 -0.02 0.04 0.01 -0.05 0.01 -0.02 -0.04 0.01 -0.03 -0.20 0.32 0.22 0.42 -0.16 0.23 0.00 -0.01 -0.09 0.01 0.00 -0.01 0.03 -0.02 -0.02 0.03 0.01 -0.02 -0.12 0.08 0.15 -0.01 -0.02 -0.00 -0.30 -0.06 0.13 0.08 -0.14 0.03 0.12 0.34 0.14 -0.00 0.01 0.00 0.03 -0.04 -0.05 -0.00 -0.01 0.01 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.03 -0.04 0.07 -0.00 0.01 0.01 0.02 -0.20 -0.10 -0.07 -0.03 -0.09 -0.01 0.00 -0.01 0.11 -0.03 0.11 0.02 0.13 -0.04 0.00 -0.01 -0.01 0.02 -0.08 -0.10 0.20 -0.03 0.14 -0.01 0.00 -0.00 -0.04 0.07 0.04 0.09 -0.04 0.06 0.05 -0.00 -0.02 0.01 -0.01 -0.01 0.02 -0.05 -0.01 0.00 0.00 -0.00 -0.01 0.02 0.02 0.00 -0.01 0.01 0.01 -0.03 0.03 -0.00 -0.02 -0.01 -0.03 0.03 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.02 -0.05 -0.02 0.01 -0.01 -0.00 0.13 0.11 -0.09 -0.01 -0.01 -0.00 0.05 0.42 -0.24 0.46 -0.25 0.03 -0.03 0.00 -0.00 0.15 -0.03 0.01 -0.05 0.09 0.01 0.01 0.00 -0.01 -0.15 0.36 0.17 -0.23 -0.34 0.13 -0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.01 -0.01 0.20 -0.00 -0.05 0.01 -0.01 -0.02 0.02 -0.04 -0.02 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.01 0.02 -0.00 -0.01 -0.00 -0.01 -0.01 -0.06 0.02 -0.05 0.00 0.01 0.00 -0.02 0.03 0.02 -0.00 0.01 0.00 -0.07 -0.19 0.00 -0.00 0.01 -0.00 -0.13 -0.14 0.19 -0.02 -0.02 0.01 0.05 0.31 -0.30 0.34 0.09 0.40 -0.00 -0.00 -0.03 -0.03 -0.01 0.14 -0.10 0.09 0.05 -0.00 0.00 0.01 0.14 -0.33 -0.17 0.18 0.32 -0.15 0.01 0.01 -0.02 -0.02 0.06 0.03 0.01 -0.12 0.07 -0.52 -0.01 0.36 -0.01 0.02 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.01 0.01 0.01 0.11 -0.02 0.02 -0.02 -0.02 -0.03 -0.00 -0.09 0.01 -0.00 -0.01 0.01 0.10 -0.16 -0.14 0.02 -0.03 -0.00 0.14 0.59 -0.17 0.00 0.00 -0.00 -0.06 -0.06 0.07 -0.01 -0.01 0.00 0.01 0.13 -0.05 0.11 -0.02 0.07 -0.01 0.00 -0.01 0.06 -0.02 0.12 0.03 0.09 -0.06 -0.00 0.00 0.00 0.04 -0.09 -0.04 0.07 0.07 -0.02 -0.01 -0.00 0.00 0.01 0.13 0.02 0.11 -0.03 0.07 0.04 -0.00 -0.12 0.01 -0.04 0.00 -0.00 -0.04 0.00 -0.00 0.01 -0.01 0.01 0.05 0.08 -0.01 -0.01 -0.03 0.11 -0.19 0.20 0.02 -0.02 0.01 0.13 0.04 0.11 -0.00 0.01 0.01 0.12 -0.12 -0.13 0.00 -0.00 0.01 -0.08 -0.07 -0.12 0.00 0.00 -0.00 0.00 -0.00 0.02 0.01 -0.02 -0.02 -0.12 0.40 0.59 -0.13 0.20 0.14 0.00 -0.00 -0.01 0.01 -0.01 0.07 -0.07 0.05 0.04 0.02 -0.01 -0.00 0.04 0.02 0.13 -0.22 0.06 -0.23 -0.01 -0.02 0.01 0.25 0.31 -0.14 0.02 0.05 -0.02 -0.15 0.01 -0.27 -0.01 0.01 0.01 -0.07 -0.07 0.05 -0.01 -0.00 0.00 0.05 -0.02 -0.05 0.00 -0.00 -0.00 -0.00 0.03 -0.04 0.05 0.12 0.13 -0.02 -0.03 -0.03 0.00 -0.00 -0.00 -0.04 0.05 0.05 0.00 -0.00 0.01 0.04 0.01 0.08 0.00 0.01 -0.03 -0.23 -0.24 0.24 -0.00 0.00 0.01 0.00 0.02 -0.02 0.07 -0.19 -0.18 0.00 0.01 0.00 -0.02 0.02 0.01 0.07 -0.03 -0.05 -0.01 0.02 -0.02 0.30 -0.21 0.50 -0.05 -0.08 0.04 -0.00 0.00 -0.01 -0.04 0.04 0.04 0.08 -0.04 0.05 -0.06 -0.00 0.15 -0.08 0.04 0.08 -0.01 0.03 0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.02 0.01 -0.02 -0.01 -0.17 0.05 -0.07 0.02 0.03 0.04 0.01 0.10 0.00 0.00 -0.01 -0.03 -0.19 0.28 0.28 -0.01 -0.00 -0.02 0.30 0.08 0.56 -0.00 -0.00 0.00 0.03 0.04 -0.06 0.00 -0.01 -0.01 -0.03 0.20 0.14 0.02 0.10 0.14 -0.02 -0.00 0.00 -0.02 -0.00 0.04 0.29 -0.01 -0.25 0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.10 0.07 -0.14 -0.01 -0.01 0.00 0.11 0.21 -0.05 0.08 -0.00 0.03 -0.15 -0.00 -0.13 0.04 0.02 -0.05 0.01 -0.08 -0.01 -0.00 -0.01 0.01 0.02 -0.05 -0.08 0.01 0.00 0.01 -0.16 0.18 -0.20 0.05 0.11 0.12 -0.05 -0.05 -0.05 0.00 -0.01 0.01 -0.10 0.06 0.07 0.01 -0.01 0.01 -0.06 0.07 -0.19 -0.01 0.00 0.00 0.20 0.20 -0.15 0.01 0.00 -0.01 0.05 -0.24 -0.19 -0.11 0.38 0.38 -0.01 -0.01 -0.02 0.09 -0.05 0.14 -0.14 0.14 0.08 0.00 -0.02 -0.00 0.02 0.08 0.20 -0.20 -0.01 -0.14 -0.01 0.01 -0.01 -0.08 -0.01 0.05 0.01 -0.12 0.08 0.32 -0.01 0.63 0.02 0.01 -0.02 -0.03 -0.03 0.02 0.01 0.00 0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.10 0.05 -0.05 -0.09 -0.11 -0.19 0.01 0.04 0.01 0.00 -0.00 0.00 -0.05 0.04 0.04 -0.01 0.01 -0.03 -0.04 -0.02 -0.07 0.01 0.00 -0.02 -0.16 -0.17 0.17 0.01 0.00 -0.01 0.01 -0.08 -0.01 -0.07 0.14 0.11 0.02 -0.01 -0.00 -0.12 0.03 -0.08 -0.12 -0.07 0.12 0.01 0.01 -0.02 0.12 0.03 0.36 -0.14 -0.15 0.03 -0.00 -0.00 -0.01 -0.06 -0.04 0.04 0.06 0.03 -0.01 -0.07 0.00 0.04 0.06 0.02 -0.08 0.02 0.05 -0.02 -0.00 -0.01 0.00 -0.00 -0.05 -0.07 0.02 -0.02 -0.01 -0.27 0.19 -0.21 0.14 0.19 0.30 0.01 -0.00 -0.01 0.01 -0.02 0.01 -0.23 0.21 0.23 0.01 -0.00 0.00 -0.11 0.08 -0.30 0.01 -0.00 -0.00 -0.17 -0.18 0.15 -0.00 -0.01 -0.01 -0.06 0.22 0.27 0.01 -0.10 -0.12 0.01 0.01 -0.00 -0.02 0.01 -0.02 -0.20 -0.01 0.18 0.00 0.00 0.01 -0.14 0.10 -0.25 0.06 -0.03 0.08 -0.02 -0.02 -0.02 0.08 0.21 -0.04 0.07 -0.01 0.01 0.23 -0.01 0.39 -0.00 -0.01 0.01 -0.00 -0.07 -0.00 -0.02 -0.01 -0.01 0.03 -0.01 -0.02 -0.00 0.01 -0.00 0.12 -0.05 0.05 0.20 0.26 0.43 -0.02 -0.09 -0.03 -0.00 0.00 0.00 0.04 -0.03 -0.04 -0.01 0.01 -0.01 -0.02 -0.04 0.00 -0.02 0.00 0.01 0.28 0.29 -0.24 -0.01 -0.00 -0.00 -0.02 0.08 0.06 0.03 -0.08 -0.07 -0.00 -0.01 0.01 0.01 -0.00 -0.09 -0.01 -0.02 0.02 -0.02 0.00 -0.00 0.15 -0.24 0.05 0.24 0.05 0.13 -0.00 -0.01 -0.01 0.00 0.02 -0.01 0.02 0.05 -0.04 0.03 -0.00 -0.01 -0.04 -0.01 0.05 0.00 0.08 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.01 -0.00 0.20 -0.10 0.11 0.16 0.19 0.34 -0.03 -0.09 -0.03 -0.00 0.01 -0.00 0.13 -0.12 -0.13 -0.01 0.00 -0.00 0.08 -0.04 0.20 0.02 -0.00 -0.01 -0.23 -0.24 0.18 0.00 -0.00 -0.02 0.02 -0.08 -0.08 -0.08 0.30 0.30 0.00 -0.00 -0.01 -0.06 0.01 0.07 0.08 -0.00 -0.07 -0.00 0.00 -0.00 -0.19 0.25 -0.11 0.08 -0.27 0.30 0.01 -0.00 0.01 0.09 -0.02 -0.07 -0.17 0.04 -0.08 -0.13 0.00 -0.09 0.01 -0.00 -0.01 0.00 -0.05 -0.00 0.00 0.01 0.00 -0.00 0.03 0.05 -0.00 -0.01 -0.02 0.10 -0.16 0.17 -0.11 -0.15 -0.23 0.02 0.13 0.01 0.01 -0.01 -0.01 -0.21 0.24 0.25 0.01 -0.00 0.00 0.01 0.06 -0.04 -0.01 0.00 0.00 0.10 0.10 -0.07 -0.00 -0.01 -0.02 -0.03 0.11 0.13 -0.05 0.17 0.16 -0.00 -0.00 -0.01 0.04 -0.02 0.06 -0.13 0.06 0.09 -0.02 0.02 -0.02 0.09 -0.11 0.08 0.37 -0.23 0.47 -0.01 0.00 -0.00 -0.00 0.06 0.01 0.07 -0.03 0.04 -0.04 -0.00 0.07 0.01 -0.02 -0.00 0.01 0.01 -0.01 -0.01 0.00 -0.02 0.01 0.05 0.08 -0.01 0.00 -0.02 0.40 -0.35 0.38 0.06 0.04 0.12 -0.06 0.09 -0.06 0.01 -0.01 -0.01 -0.24 0.29 0.30 0.01 -0.00 -0.01 -0.01 0.05 -0.07 0.00 -0.00 -0.00 -0.05 -0.05 0.04 0.00 0.01 0.02 0.04 -0.21 -0.19 -0.00 -0.08 -0.10 0.01 0.00 -0.00 0.00 0.00 -0.02 -0.13 0.00 0.11 0.01 -0.01 0.01 -0.07 0.09 -0.05 -0.21 0.12 -0.25 0.00 0.00 -0.00 -0.11 -0.14 0.06 0.02 0.01 -0.00 0.05 0.01 -0.00 0.05 -0.01 -0.06 -0.03 0.03 0.02 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.04 -0.04 0.04 0.03 0.02 0.05 -0.01 0.02 -0.01 0.01 -0.00 0.01 -0.11 0.09 0.10 -0.01 0.01 0.03 -0.27 -0.03 -0.48 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.00 0.01 0.03 -0.04 0.01 0.06 0.09 -0.02 -0.00 0.02 -0.06 0.01 -0.01 0.58 -0.08 -0.48 0.00 0.00 -0.01 0.05 -0.02 0.09 0.01 -0.03 0.03 -0.01 -0.02 0.01 0.47 0.59 -0.27 -0.10 -0.03 -0.01 0.11 -0.00 0.17 0.01 -0.00 -0.01 0.01 0.06 -0.01 0.00 0.00 0.01 0.03 -0.00 -0.01 -0.00 -0.00 0.00 -0.03 0.02 -0.02 -0.11 -0.11 -0.21 0.01 0.03 0.01 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.07 -0.03 -0.11 0.00 -0.00 0.00 -0.05 -0.05 0.03 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.04 0.01 -0.03 0.13 -0.03 -0.11 -0.01 -0.02 0.02 -0.21 0.13 -0.33 0.02 0.03 -0.00 -0.01 0.01 0.00 0.05 -0.08 -0.08 0.07 -0.03 0.05 0.09 -0.00 -0.05 0.10 0.28 -0.20 0.01 -0.02 -0.01 -0.02 0.01 0.00 0.20 -0.04 -0.11 -0.03 -0.03 0.01 0.41 0.15 -0.34 0.09 -0.22 0.11 0.15 0.37 0.17 -0.03 -0.02 0.00 0.37 0.12 0.17 -0.01 -0.01 0.00 0.03 0.09 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.01 -0.01 0.01 0.01 0.07 -0.06 -0.09 0.02 -0.04 0.00 -0.01 0.00 -0.04 0.01 -0.05 -0.00 0.08 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.01 -0.00 -0.10 0.14 0.14 -0.12 0.06 -0.09 0.04 -0.00 -0.05 0.02 0.07 -0.05 0.15 -0.27 -0.12 0.02 -0.02 -0.00 -0.27 0.03 0.12 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.11 0.32 -0.12 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.10 0.03 0.04 -0.00 -0.01 0.00 0.02 0.06 -0.00 0.00 0.02 0.03 -0.24 -0.11 -0.31 0.01 -0.01 0.01 0.03 0.12 -0.11 -0.14 0.03 -0.06 0.01 -0.03 0.02 -0.24 0.07 -0.28 0.01 0.47 -0.04 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.02 -0.02 -0.00 -0.14 0.19 0.20 -0.18 0.08 -0.12 0.02 -0.00 0.01 0.08 0.22 -0.16 -0.11 0.21 0.10 0.03 -0.03 -0.00 -0.34 0.04 0.15 -0.01 -0.00 0.00 0.08 0.01 -0.05 -0.14 0.41 -0.14 0.02 0.05 0.03 -0.02 -0.02 0.00 0.30 0.10 0.13 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.02 0.18 0.08 0.24 -0.00 0.00 -0.00 -0.01 -0.06 0.05 0.06 -0.02 0.02 -0.01 0.02 -0.01 0.14 -0.04 0.16 -0.01 -0.27 0.03 0.00 -0.01 -0.00 -0.01 0.03 0.03 0.02 0.04 -0.02 -0.02 0.01 0.00 0.12 -0.14 -0.16 0.14 -0.06 0.09 0.16 -0.01 -0.07 0.09 0.27 -0.20 0.09 -0.17 -0.08 0.00 0.00 -0.00 0.02 0.00 -0.00 0.02 0.02 -0.01 -0.29 -0.12 0.25 0.00 -0.04 -0.01 -0.10 -0.27 -0.12 -0.03 -0.02 0.00 0.37 0.13 0.17 -0.01 -0.01 0.00 0.04 0.17 -0.02 0.00 0.01 0.02 -0.15 -0.06 -0.20 -0.01 0.01 -0.02 -0.04 -0.20 0.18 0.24 -0.05 0.10 -0.00 0.01 -0.00 0.05 -0.01 0.07 0.01 -0.12 -0.00 0.00 0.01 0.00 0.01 -0.04 -0.04 -0.03 -0.04 0.02 -0.01 0.01 0.00 0.08 -0.10 -0.11 0.10 -0.04 0.06 0.15 -0.01 -0.10 0.03 0.08 -0.05 -0.18 0.33 0.15 0.00 0.00 -0.00 0.02 0.00 -0.00 0.01 0.01 -0.00 -0.19 -0.07 0.16 0.00 -0.03 -0.00 -0.07 -0.17 -0.08 -0.01 -0.01 0.00 0.10 0.04 0.05 -0.01 -0.01 0.01 0.06 0.19 -0.01 -0.01 -0.03 -0.03 0.29 0.12 0.39 0.01 -0.01 0.01 0.03 0.14 -0.12 -0.16 0.03 -0.07 0.01 -0.03 0.01 -0.18 0.05 -0.24 -0.02 0.41 -0.02 -0.00 -0.00 -0.00 -0.01 0.02 0.02 0.03 0.02 0.01 -0.03 0.02 0.01 0.26 -0.31 -0.35 0.32 -0.14 0.20 0.19 -0.01 -0.09 -0.04 -0.13 0.09 0.01 -0.01 -0.01 0.02 -0.02 -0.00 -0.30 0.03 0.13 -0.01 -0.01 0.00 0.16 0.06 -0.13 -0.13 0.38 -0.13 0.05 0.14 0.06 0.01 0.01 -0.00 -0.18 -0.06 -0.07 -0.02 -0.01 0.01 0.06 0.22 -0.02 -0.00 0.00 0.00 -0.01 -0.00 -0.02 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.03 0.01 -0.01 -0.00 0.01 -0.00 0.05 -0.01 0.06 -0.00 -0.11 0.01 -0.00 0.01 0.00 0.01 -0.04 -0.05 -0.02 -0.05 0.04 0.01 -0.01 -0.00 -0.05 0.07 0.07 -0.07 0.03 -0.05 0.13 -0.01 -0.08 -0.03 -0.09 0.07 -0.04 0.07 0.03 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.14 0.05 -0.11 0.01 -0.00 0.01 0.06 0.13 0.06 0.01 0.01 -0.00 -0.13 -0.04 -0.05 -0.01 -0.01 0.01 0.05 0.16 -0.01 -0.00 -0.01 -0.01 0.06 0.02 0.09 -0.02 0.03 -0.03 -0.10 -0.43 0.37 0.52 -0.12 0.22 0.01 -0.02 0.01 -0.14 0.04 -0.18 0.01 0.30 -0.04 0.00 0.00 0.00 0.01 -0.02 -0.02 -0.03 -0.01 -0.01 0.01 -0.01 -0.00 -0.13 0.17 0.18 -0.17 0.08 -0.11 0.53 -0.03 -0.23 -0.03 -0.09 0.07 0.02 -0.04 -0.02 -0.01 0.01 0.00 0.10 -0.01 -0.04 0.00 0.00 0.00 -0.02 -0.00 0.01 0.04 -0.12 0.04 -0.01 -0.01 -0.01 0.01 0.00 -0.00 -0.13 -0.03 -0.04 -0.04 -0.03 0.02 0.16 0.56 -0.06 0.00 0.00 0.00 -0.04 -0.02 -0.05 0.01 -0.01 0.01 0.02 0.10 -0.09 -0.13 0.03 -0.06 -0.00 0.01 -0.01 0.09 -0.03 0.12 -0.01 -0.20 0.02 0.00 -0.01 -0.00 -0.01 0.05 0.04 0.03 0.05 -0.02 -0.01 0.00 0.00 0.04 -0.07 -0.06 0.05 -0.03 0.04 -0.02 0.00 0.01 0.00 0.00 -0.00 0.02 -0.04 -0.02 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 0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.06 -0.04 -0.03 -0.01 0.00 -0.00 -0.02 -0.02 0.05 0.06 -0.04 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.02 -0.00 -0.02 -0.06 -0.02 -0.17 0.51 0.42 0.53 0.47 -0.07 -0.04 0.01 -0.04 0.61 -0.18 0.65 0.01 -0.03 -0.06 -0.00 -0.11 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.07 -0.05 0.14 0.02 -0.09 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.04 0.01 0.02 0.00 -0.00 -0.00 -0.03 0.04 0.01 0.00 -0.00 0.00 -0.03 0.00 -0.01 0.02 0.02 -0.02 0.01 0.00 0.01 0.01 0.02 0.01 -0.18 -0.03 -0.21 0.00 -0.01 -0.00 0.09 0.05 -0.03 -0.07 0.09 0.10 -0.01 0.00 -0.01 0.19 -0.06 0.20 0.00 -0.01 -0.02 0.00 0.09 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.07 0.01 -0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.01 -0.00 0.01 0.13 -0.05 -0.06 -0.00 0.01 0.00 0.07 -0.09 -0.02 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.03 -0.05 0.03 -0.04 -0.00 -0.04 -0.02 -0.06 -0.02 0.59 0.09 0.70 0.00 -0.00 -0.00 0.02 0.01 -0.01 -0.02 0.02 0.02 -0.01 0.00 -0.01 0.10 -0.03 0.10 -0.00 -0.00 -0.00 -0.00 -0.04 -0.00 0.01 -0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.04 -0.02 -0.01 -0.05 -0.03 0.13 0.74 0.53 -0.22 -0.04 0.13 0.05 -0.01 -0.06 -0.00 -0.01 0.01 0.01 0.14 -0.14 -0.00 0.00 0.00 0.04 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.09 -0.00 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.07 0.02 -0.08 0.01 -0.00 -0.01 0.00 0.17 0.01 0.03 -0.00 0.02 0.00 -0.00 0.00 -0.05 -0.00 0.03 -0.01 -0.06 0.04 -0.00 -0.01 -0.01 0.02 0.15 0.11 0.73 0.12 -0.44 0.02 0.00 -0.02 -0.00 -0.02 0.01 0.01 0.25 -0.24 -0.01 -0.01 0.00 0.15 -0.06 -0.07 0.00 -0.00 -0.00 -0.02 0.03 0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 -0.06 -0.00 0.00 0.00 -0.02 -0.01 0.01 0.05 -0.07 -0.08 0.00 -0.00 0.00 -0.03 0.01 -0.04 -0.00 0.00 0.01 -0.01 0.01 0.00 0.05 -0.00 0.05 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 0.01 -0.02 -0.16 -0.11 -0.20 -0.03 0.12 -0.01 0.01 0.00 -0.00 -0.03 0.03 0.02 0.47 -0.45 -0.02 0.01 0.01 0.33 -0.12 -0.16 -0.00 0.00 0.00 0.03 -0.04 -0.01 0.01 -0.01 0.01 -0.28 0.00 -0.06 0.06 0.09 -0.08 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 -0.05 0.01 -0.02 -0.02 0.01 -0.00 -0.01 -0.22 0.27 0.31 0.01 -0.00 0.00 -0.08 0.02 -0.08 0.00 0.00 0.01 0.01 0.02 -0.00 -0.03 0.00 -0.02 -0.04 0.01 -0.03 -0.01 -0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 0.02 0.14 0.10 0.19 0.03 -0.12 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.22 0.21 0.01 -0.01 -0.01 -0.23 0.08 0.11 -0.02 0.02 0.01 0.31 -0.39 -0.09 0.00 -0.01 0.01 -0.12 -0.00 -0.02 0.09 0.15 -0.12 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.03 -0.02 -0.03 -0.09 -0.07 0.02 -0.29 0.37 0.42 0.01 -0.00 0.00 -0.08 0.02 -0.09 -0.00 0.01 0.01 0.00 0.07 0.00 -0.02 0.00 -0.01 0.06 -0.01 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.07 0.05 0.07 0.01 -0.04 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.14 0.13 0.00 -0.01 -0.00 -0.06 0.02 0.03 0.03 -0.04 -0.01 -0.48 0.59 0.13 0.01 0.00 0.00 -0.08 0.00 -0.02 -0.00 -0.01 0.01 -0.01 -0.00 -0.01 -0.01 0.01 -0.00 0.08 0.01 0.09 -0.00 -0.03 -0.01 0.24 0.13 -0.09 -0.22 0.26 0.31 -0.00 0.00 -0.00 0.01 -0.00 0.02 -0.00 0.00 0.00 -0.01 0.27 0.01 -0.02 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 0.01 0.04 0.03 -0.03 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.02 -0.34 0.33 -0.04 -0.00 0.02 0.68 -0.25 -0.33 -0.00 0.00 0.00 0.04 -0.05 -0.01 -0.01 -0.00 -0.00 0.13 -0.00 0.03 0.01 0.02 -0.02 0.01 0.00 0.01 0.01 0.01 0.00 -0.10 -0.02 -0.11 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.03 0.04 0.04 0.00 -0.00 0.00 -0.06 0.02 -0.06 -0.00 0.01 0.01 0.00 0.04 0.00 0.01 -0.00 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.04 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.08 -0.08 0.00 -0.00 -0.00 -0.03 0.01 0.02 -0.01 0.01 0.00 0.18 -0.23 -0.05 -0.02 0.01 -0.01 0.42 0.00 0.09 -0.08 -0.11 0.08 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.01 -0.03 -0.04 -0.03 0.01 0.67 0.39 -0.24 -0.06 0.05 0.07 -0.00 0.00 -0.01 0.06 -0.02 0.07 -0.01 0.02 0.01 0.02 0.84 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.11 -0.02 0.07 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.02 0.01 -0.06 -0.01 -0.19 0.05 0.09 -0.00 0.00 0.00 0.03 -0.03 -0.01 0.02 -0.01 0.01 -0.33 -0.00 -0.07 0.08 0.12 -0.09 0.00 -0.00 0.00 0.00 0.01 0.00 -0.04 -0.01 -0.04 -0.01 0.00 0.01 0.13 0.08 -0.04 0.08 -0.11 -0.12 -0.00 0.00 -0.00 0.04 -0.01 0.05 -0.00 0.01 0.00 0.01 0.39 0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.08 -0.06 -0.07 -0.01 0.04 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.12 -0.12 0.01 -0.03 -0.00 -0.13 0.04 0.06 0.00 -0.00 -0.00 -0.05 0.07 0.01 -0.03 0.01 -0.02 0.61 0.00 0.12 -0.15 -0.22 0.17 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.00 -0.03 0.03 0.00 -0.02 -0.37 -0.22 0.13 -0.12 0.17 0.18 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.03 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.05 -0.05 0.00 0.00 -0.00 -0.02 0.01 0.01 0.00 -0.01 -0.00 -0.08 0.09 0.02 -0.05 -0.04 0.03 0.40 -0.02 0.10 0.37 0.63 -0.50 -0.00 -0.00 -0.00 0.00 0.02 -0.01 0.05 0.01 0.07 -0.00 0.00 0.00 -0.01 -0.01 0.01 0.03 -0.04 -0.05 -0.01 0.01 0.02 -0.02 0.01 -0.01 0.11 -0.24 -0.37 -0.00 0.01 0.00 0.04 0.00 0.02 0.00 0.00 0.00 0.00 -0.05 0.03 -0.06 0.77 -0.40 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.05 -0.01 -0.02 -0.11 -0.01 0.12 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -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 -0.05 0.04 -0.02 0.02 -0.21 0.46 0.70 0.00 -0.02 -0.00 0.13 0.01 0.09 0.00 0.00 0.00 -0.00 -0.02 0.01 -0.03 0.36 -0.19 0.01 0.00 -0.01 0.01 0.01 0.00 0.04 -0.00 -0.02 -0.15 -0.01 0.16 -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 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 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 0.04 -0.09 -0.14 0.00 0.01 -0.00 0.68 0.07 0.46 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 -0.20 0.10 0.02 -0.00 -0.02 0.01 0.03 0.01 -0.02 0.00 0.01 -0.32 -0.02 0.35 -0.04 -0.00 -0.03 -0.02 -0.04 0.03 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 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.03 -0.00 0.00 0.00 -0.43 -0.04 -0.30 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.14 0.07 0.03 -0.00 -0.04 0.02 0.04 0.01 -0.01 0.00 0.00 -0.56 -0.03 0.61 0.03 -0.00 0.02 0.01 0.05 -0.04 -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 0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.52 -0.02 -0.52 -0.00 -0.00 0.00 -0.00 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 0.03 -0.00 0.03 -0.02 0.04 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.04 -0.01 0.13 0.65 0.08 0.02 -0.01 0.03 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.48 0.02 0.47 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 -0.06 -0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.01 -0.04 -0.01 0.15 0.71 0.08 0.02 -0.01 0.03 0.00 0.00 -0.00 -0.01 -0.01 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 1 298.150 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 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 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 162.09508 2058.63001 3172.62771 3621.00652 0.99993 0.01149 -6.8E-4 -0.01148 0.99977 0.01821 8.9E-4 -0.0182 0.99983 asymmetric 1 0.04207 0.02730 0.02392 0.87667 0.56885 0.49841 578847.0 34.83 52.77 63.58 65.79 79.61 90.01 106.85 112.37 127.84 251.64 258.21 270.91 277.65 283.97 297.22 305.67 312.98 318.53 330.07 367.00 372.98 378.56 389.04 391.27 402.57 415.33 430.87 564.81 577.46 586.61 677.89 684.24 707.70 763.70 813.29 839.01 929.76 947.78 993.62 1018.46 1053.99 1077.08 1085.90 1105.57 1148.92 1175.17 1259.42 1278.32 2299.38 2314.96 2316.21 2326.87 2332.18 2345.53 2353.99 2361.80 2408.19 4644.07 4671.43 4753.19 4903.23 4915.16 4932.79 4948.31 4990.99 5049.61 5054.02 5060.12 5112.04 5505.89 5508.89 5510.00 5512.79 5514.06 5516.07 0.220471 0.243277 0.244222 0.168844 -688.106969 -688.084163 -688.083219 -688.158597 152.659 76.714 158.646 0.000 0.000 0.000 0.889 2.981 41.158 0.889 2.981 31.537 150.881 70.752 85.952 1 0.593 1.985 6.255 2 0.594 1.982 5.431 3 0.595 1.980 5.062 4 0.595 1.979 4.994 5 0.596 1.975 4.617 6 0.597 1.972 4.375 7 0.599 1.966 4.037 8 0.599 1.964 3.938 9 0.602 1.957 3.685 10 0.627 1.873 2.382 11 0.629 1.868 2.334 12 0.633 1.856 2.245 13 0.635 1.850 2.199 14 0.637 1.844 2.157 15 0.641 1.830 2.074 16 0.643 1.822 2.023 17 0.646 1.814 1.980 18 0.648 1.809 1.948 19 0.652 1.796 1.884 20 0.665 1.754 1.695 21 0.668 1.747 1.667 22 0.670 1.740 1.641 23 0.674 1.728 1.594 24 0.675 1.725 1.584 25 0.680 1.711 1.535 26 0.685 1.695 1.482 27 0.692 1.675 1.420 28 0.760 1.486 0.990 29 0.767 1.467 0.958 30 0.772 1.453 0.935 31 0.828 1.314 0.734 32 0.832 1.304 0.722 33 0.848 1.268 0.679 34 0.886 1.182 0.585 35 0.921 1.106 0.513 36 0.940 1.068 0.480 0.217467e-77 -77.662606 -178.824758 0.558477e+24 23.747005 54.679501 0.154002e-91 -91.812473 -211.406032 1 0.855408e+01 0.932173 2.146409 2 0.564295e+01 0.751507 1.730408 3 0.468083e+01 0.670323 1.543476 4 0.452279e+01 0.655406 1.509128 5 0.373415e+01 0.572192 1.317521 6 0.329969e+01 0.518474 1.193830 7 0.277547e+01 0.443336 1.020820 8 0.263756e+01 0.421202 0.969854 9 0.231453e+01 0.364462 0.839205 10 0.115036e+01 0.060833 0.140073 11 0.111938e+01 0.048976 0.112772 12 0.106359e+01 0.026774 0.061649 13 0.103599e+01 0.015355 0.035356 14 0.101128e+01 0.004873 0.011220 15 0.962751e+00 -0.016486 -0.037961 16 0.933966e+00 -0.029669 -0.068315 17 0.910233e+00 -0.040847 -0.094054 18 0.892936e+00 -0.049180 -0.113241 19 0.858754e+00 -0.066131 -0.152272 20 0.763296e+00 -0.117307 -0.270109 21 0.749539e+00 -0.125206 -0.288297 22 0.737072e+00 -0.132490 -0.305069 23 0.714581e+00 -0.145948 -0.336058 24 0.709946e+00 -0.148775 -0.342567 25 0.687216e+00 -0.162907 -0.375106 26 0.662949e+00 -0.178520 -0.411058 27 0.635236e+00 -0.197065 -0.453758 28 0.456491e+00 -0.340568 -0.784186 29 0.443642e+00 -0.352968 -0.812738 30 0.434679e+00 -0.361831 -0.833147 31 0.357650e+00 -0.446542 -1.028201 32 0.353008e+00 -0.452216 -1.041266 33 0.336539e+00 -0.472965 -1.089042 34 0.301076e+00 -0.521324 -1.200394 35 0.273544e+00 -0.562972 -1.296291 36 0.260492e+00 -0.584206 -1.345185 0.395492e+10 9.597138 22.098227 1 0.906868e+01 0.957544 2.204827 2 0.616506e+01 0.789937 1.818898 3 0.520746e+01 0.716626 1.650092 4 0.505034e+01 0.703321 1.619456 5 0.426748e+01 0.630172 1.451024 6 0.383736e+01 0.584033 1.344785 7 0.332015e+01 0.521157 1.200009 8 0.318453e+01 0.503046 1.158305 9 0.286792e+01 0.457566 1.053586 10 0.175432e+01 0.244109 0.562082 11 0.172597e+01 0.237033 0.545789 12 0.167525e+01 0.224080 0.515964 13 0.165034e+01 0.217572 0.500979 14 0.162814e+01 0.211691 0.487437 15 0.158485e+01 0.199987 0.460487 16 0.155938e+01 0.192953 0.444290 17 0.153852e+01 0.187103 0.430821 18 0.152339e+01 0.182812 0.420940 19 0.149371e+01 0.174266 0.401263 20 0.141248e+01 0.149982 0.345347 21 0.140100e+01 0.146439 0.337189 22 0.139066e+01 0.143221 0.329779 23 0.137214e+01 0.137398 0.316371 24 0.136834e+01 0.136196 0.313602 25 0.134986e+01 0.130290 0.300003 26 0.133036e+01 0.123970 0.285451 27 0.130841e+01 0.116744 0.268812 28 0.117704e+01 0.070792 0.163003 29 0.116844e+01 0.067608 0.155673 30 0.116253e+01 0.065404 0.150599 31 0.111475e+01 0.047176 0.108627 32 0.111206e+01 0.046127 0.106212 33 0.110271e+01 0.042461 0.097770 34 0.108365e+01 0.034889 0.080334 35 0.106994e+01 0.029358 0.067598 36 0.106379e+01 0.026855 0.061835 0.100000e+01 0.000000 0.000000 0.811164e+08 7.909109 18.211396 0.174084e+07 6.240759 14.369879 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2613 -0.8400 0.6758 3.4349 -47.5875 -57.7593 -66.4871 10.7287 -1.7127 7.1548 9.6905 -0.4814 -9.2091 10.7287 -1.7127 7.1548 -14.9529 -12.3350 -16.2616 0.7362 28.5274 51.5678 -27.7002 -20.5509 -4.5379 22.5516 -1267.9004 -778.7795 -614.7179 -24.6927 84.5476 177.6079 43.7043 -56.4056 62.8799 -378.7757 -303.4987 -224.8039 -41.4338 -10.8783 -12.1122 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3274406 7.101E-9 7.943E-6 0.2204712 0.2432774 -688.0841631 -688.083219 -688.158597 -4.1518192,2.1092333,2.0425858,-2.1867841,4.736877,10.1414956 C01 [X(H18O9)] -0.3357227 1.1176538 0.6814533 -0.8766494 -0.123081 0.118386 -0.1117203 -1.1001162 -0.0491835 0.0749199 -0.0452096 -1.1858844 0.3925385 0.0592257 -0.2117305 0.0762755 0.4160413 -0.1254277 -0.2301455 -0.099581 1.1339199 0.3014533 0.0520441 -0.023963 0.0321903 0.3954965 0.0173129 0.0311962 -0.0045491 0.3887623 0.8376254 0.2194379 0.1121023 0.170138 0.4207593 0.010747 0.0948792 0.0170978 0.4232471 0.4253315 -0.0255205 -0.0059726 -0.0032382 0.3472435 -0.0877448 0.0183821 -0.0373589 0.3159209 0.381693 0.0052103 -0.0610418 0.0079601 0.435547 0.016143 -0.0033941 0.0097019 0.2819791 -0.8091644 0.1274435 -0.206145 0.1060566 -1.0886525 -0.0543935 -0.2165582 -0.0548226 -1.0124542 0.2853797 -0.0417792 0.0354101 0.0179067 0.3896446 0.0037989 0.0417239 0.0150557 0.4232679 -1.1421455 -0.0401448 -0.0178987 -0.0678546 -0.82551 0.0388223 -0.024225 0.068423 -1.1370905 0.8029503 -0.0382747 0.3657644 -0.0568358 0.3304597 -0.082161 0.3606695 -0.058928 0.7383849 0.3707888 -0.152186 -0.0299859 -0.1777214 0.9876828 0.1449305 -0.0245162 0.1297367 0.4509019 0.4014184 -0.0268947 -0.0215018 0.0148471 0.3030762 -0.0174674 -0.0107388 -0.0588075 0.3890951 -1.109758 0.0507639 0.0875033 0.0324567 -1.0303525 0.1757039 0.0737937 0.1582403 -0.7332611 0.6432966 0.2602507 -0.1228664 0.2587744 0.6885901 -0.1936907 -0.133217 -0.21911 0.4516981 -1.1983997 0.0776378 0.004568 0.0783437 -0.8931211 -0.0042404 0.0171451 -0.0002331 -1.2172724 0.7093491 -0.329693 -0.0760762 -0.2889992 0.6390135 0.0217048 -0.0566962 0.0129708 0.4139092 -1.0570472 0.0023392 0.118031 0.0188488 -1.0966384 -0.1340082 0.0864471 -0.1415214 -0.6942079 0.9255128 -0.1326727 -0.1405504 -0.1327312 0.4657544 0.0280393 -0.1627101 0.0355812 0.359642 -1.0702434 0.1423835 -0.1019074 0.129772 -1.1492533 -0.0985601 -0.0940741 -0.1043552 -0.9818637 0.4578242 -0.1189183 -0.1155489 -0.153784 0.5339684 0.253922 -0.1350905 0.2180853 0.7032107 0.401048 0.0831109 0.0442453 0.1067413 0.8552098 -0.0170162 0.0555147 0.0202997 0.3845957 -0.903527 0.1222558 0.0662442 0.1178248 -1.016639 -0.0249971 0.0399589 -0.0567879 -1.2076759 0.315111 -0.0572452 -0.0097294 -0.0604723 0.381642 -0.010699 0.0483467 0.0265379 0.3827288 0.3324415 -0.0501219 -0.0123102 -0.0427368 0.3957101 0.058204 -0.0520963 0.0483026 1.2012958 -1.0406169 0.1025251 0.0850287 0.0954944 -1.0902253 0.0336392 0.0834455 0.0256792 -1.1857825 0.3919069 0.0289068 -0.0168478 0.0685185 0.8163986 0.2102918 0.0027963 0.1789418 0.4851911 0.8318826 -0.1970032 0.1367925 -0.2360552 0.4882706 -0.1136701 0.1142433 -0.0833898 0.427742 99.3000121|-1.6822724|99.0586043|-0.3949047|2.0950547|98.4207499 -0.000000761 0.000012258 0.000004254 0.000001183 0.000000214 -0.000011238 -0.000000860 0.000000822 0.000006103 -0.000011162 -0.000000993 0.000013081 0.000002121 0.000002041 0.000003129 0.000002977 0.000006874 0.000000603 -0.000013315 0.000011966 -0.000007896 0.000005951 -0.000001492 0.000003932 0.000017952 -0.000000971 0.000006697 -0.000006536 0.000002797 0.000003886 0.000005553 -0.000015525 0.000003364 -0.000012522 -0.000003445 -0.000005230 -0.000010423 -0.000005661 -0.000010995 0.000003010 0.000015543 -0.000007069 0.000012719 -0.000005432 -0.000007380 -0.000003496 0.000003592 -0.000004700 0.000006399 -0.000015099 0.000014501 -0.000008526 0.000005159 -0.000006569 0.000008155 0.000002461 0.000002934 -0.000001466 -0.000004365 -0.000009989 -0.000003830 -0.000004241 0.000001053 0.000021867 -0.000009429 -0.000008809 -0.000005542 -0.000001575 0.000000883 -0.000014582 0.000007078 0.000010064 0.000012940 0.000000748 0.000006379 -0.000000496 -0.000004955 -0.000002571 -0.000007310 0.000001632 0.000001583 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3894,-.3789,1.58;1.8004,-.252,.6859;2.0527,-.8275,2.119;-.1792,-1.2503,1.2497;-3.1849,.5001,2.1548;2.0422,-2.4446,-3.0335;.6232,2.1633,2.2719;1.3679,2.7528,2.1002;-1.2814,2.2927,.33;-.5852,2.3399,1.0299;.9622,1.2586,2.0811;-1.6197,3.1909,.2265;-2.9591,.3068,1.2368;-2.4216,1.074,.9382;-1.0226,-1.6755,.9893;-1.7115,-.9921,1.1388;1.8387,-2.4568,-2.0902;.876,-2.2678,-2.0343;-.1089,1.0435,-1.8834;-.5452,1.4925,-1.1305;-.4676,.1337,-1.8838;-.7878,-1.6823,-1.7102;-1.5428,-2.126,-2.1154;-.9255,-1.7395,-.7299;2.3219,.0589,-.9243;2.2859,-.8272,-1.3416;1.519,.5071,-1.2726; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3894,-.3789,1.58;1.8004,-.252,.6859;2.0527,-.8275,2.119;-.1792,-1.2503,1.2497;-3.1849,.5001,2.1548;2.0422,-2.4446,-3.0335;.6232,2.1633,2.2719;1.3679,2.7528,2.1002;-1.2814,2.2927,.33;-.5852,2.3399,1.0299;.9622,1.2586,2.0811;-1.6197,3.1909,.2265;-2.9591,.3068,1.2368;-2.4216,1.074,.9382;-1.0226,-1.6755,.9893;-1.7115,-.9921,1.1388;1.8387,-2.4568,-2.0902;.876,-2.2678,-2.0343;-.1089,1.0435,-1.8834;-.5452,1.4925,-1.1305;-.4676,.1337,-1.8838;-.7878,-1.6823,-1.7102;-1.5428,-2.126,-2.1154;-.9255,-1.7395,-.7299;2.3219,.0589,-.9243;2.2859,-.8272,-1.3416;1.519,.5071,-1.2726; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #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 9Agua-solo CONF121 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 598.3984860377 27 27 27 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) -0.0246297390 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.992080 0.000000 0.965287 1.564805 0.000000 1.824564 2.287586 2.432311 0.000000 4.693386 5.251320 5.403400 3.594133 0.000000 5.096763 4.324357 5.400362 4.970537 7.931753 0.000000 2.743911 3.120093 3.318429 3.652655 4.157100 7.168939 0.000000 3.174756 3.349080 3.645270 4.375188 5.079938 7.336395 0.965196 0.000000 3.979158 4.012470 4.904392 3.822832 3.188550 6.693391 2.723095 3.219358 0.000000 3.404923 3.539366 4.263433 3.619740 3.377634 6.804813 1.741782 2.265098 0.988365 0.000000 1.765025 2.220631 2.354262 2.879054 4.216528 6.406229 0.984793 1.548435 3.028156 2.160676 0.000000 4.861155 4.874637 5.763364 4.779819 3.661767 7.469664 3.204740 3.553709 0.965341 1.562090 3.720204 0.000000 4.415608 4.823698 5.213757 3.186320 0.964976 7.128690 4.165413 5.044925 2.753317 3.132295 4.122519 3.336537 0.000000 4.128754 4.432469 5.002935 3.244658 1.546653 6.933999 3.497962 4.304499 1.776298 2.232258 3.576325 2.372918 0.983177 0.000000 2.801431 3.176109 3.384265 0.979761 3.281362 5.115442 4.369262 5.153542 4.030982 4.039330 3.706846 4.961915 2.782221 3.085385 0.000000 3.191610 3.617447 3.893258 1.557868 2.330232 5.797227 4.085494 4.942810 3.410147 3.518816 3.619703 4.282285 1.803654 2.193881 0.981828 0.000000 4.241388 3.545335 4.518661 4.084369 7.211113 0.965064 6.469214 6.702322 6.176573 6.214341 5.654432 7.015974 6.459475 6.307744 4.275635 5.017519 0.000000 4.110225 3.509587 4.550727 3.596238 6.457653 1.545835 6.183991 6.522448 5.571588 5.723184 5.420294 6.413824 5.660083 5.556765 3.619104 4.288478 0.982604 0.000000 4.032768 3.453297 4.918625 3.883644 5.105347 4.256341 4.365386 4.579524 2.799025 3.224137 4.112333 3.368342 4.289743 3.648442 4.059630 3.980636 4.010925 3.457934 0.000000 3.819858 3.441540 4.763476 3.649928 4.329712 5.080951 3.659418 3.960527 1.820851 2.321022 3.555480 2.425041 3.582847 2.824125 3.841585 3.561297 4.711697 4.120195 0.979180 0.000000 3.963447 3.449058 4.826866 3.437614 4.881456 3.777331 4.751743 5.108944 3.197599 3.656620 4.362404 3.889388 3.996937 3.558950 3.440368 3.456954 3.474460 2.755900 0.977967 1.555562 0.000000 4.155027 3.806023 4.843809 3.052500 5.044564 3.215748 5.712866 6.231906 4.495210 4.871044 5.107425 5.309516 4.166025 4.157004 2.709736 3.073482 2.764527 1.793374 2.814396 3.236362 1.852144 0.000000 5.030524 4.747244 5.704817 3.734974 5.275209 3.714406 6.506781 7.074357 5.056993 5.545606 5.944891 5.810281 4.377377 4.509635 3.180101 3.450211 3.397758 2.424399 3.486455 3.880512 2.513111 0.964946 0.000000 3.541924 3.412812 4.221119 2.171350 4.294464 3.822421 5.161480 5.783579 4.184342 4.455737 4.522577 5.070032 3.491505 3.596749 1.723141 2.160625 3.163164 2.286053 3.121268 3.278801 2.247192 0.991592 1.565326 0.000000 2.707853 1.720917 3.181209 3.563107 6.324607 3.285518 4.186852 4.161097 4.421191 4.180052 3.510091 5.164310 5.711434 5.196145 4.225658 4.650720 2.814539 2.955702 2.792498 3.212095 2.950857 3.649636 4.596610 3.717200 0.000000 3.088652 2.162699 3.468448 3.601413 6.626931 2.353332 4.976410 5.050217 5.025283 4.888469 4.221087 5.818729 5.953451 5.565266 4.135111 4.707278 1.848278 2.131424 3.086740 3.666069 2.966308 3.211675 4.116439 3.394034 0.980082 0.000000 2.989767 2.119235 3.683602 3.511989 5.820166 3.476591 4.013613 4.054874 3.687733 3.617810 3.481727 4.393427 5.137173 4.553849 4.042269 4.300973 3.091099 2.948441 1.819632 2.291752 2.111807 3.210344 4.125317 3.364087 0.983210 1.540435 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1263,-1.4521,-1.5761;.5434,-1.6542,-.8725;.1271,-1.976,-2.3462;-.1025,.3658,-1.7303;-3.1639,2.0648,-.9186;4.3543,-.0758,.4257;-2.5103,-1.9985,-.3322;-2.4268,-2.8568,.1013;-2.2645,.0803,1.4095;-2.4074,-.7165,.8423;-1.6657,-1.8754,-.8235;-2.9209,.029,2.1154;-2.3643,2.164,-.3875;-2.4095,1.4439,.2804;-.0652,1.3448,-1.7231;-.9078,1.6307,-1.308;3.6784,-.1153,-.262;3.0773,.6386,-.0726;.4468,.093,2.1046;-.508,.1115,1.8881;.8513,.7859,1.5455;1.7338,1.7802,.256;1.9142,2.7236,.3491;1.0936,1.6929,-.4962;1.5961,-1.8603,.4731;2.396,-1.362,.2043;1.159,-1.2588,1.1164; 0.8766710 0.5688475 0.4984087 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= 306 RedAO= T EigKep= 2.10D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.327440572535 -688.327440572523 0.000000000012 -688.327440573 2 6.859636343592e+02 -2.824622885323e+03 8.519472606105e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. PT96.400S Sat Oct 1 17:23:24 2022 -19.13036 -19.12894 -19.12695 -19.12501 -19.12275 -19.12235 -19.11311 -19.11229 -19.11147 -1.02837 -1.02167 -1.01921 -1.01221 -1.00922 -1.00601 -0.99919 -0.99227 -0.98940 -0.54330 -0.54044 -0.53769 -0.53158 -0.52959 -0.52883 -0.52408 -0.52338 -0.51760 -0.43276 -0.42771 -0.42243 -0.40603 -0.40441 -0.39589 -0.38743 -0.38477 -0.37002 -0.32939 -0.32858 -0.32671 -0.32405 -0.32126 -0.31941 -0.31829 -0.31593 -0.31183 0.00410 0.03482 0.04533 0.05646 0.07123 0.07810 0.08858 0.10341 0.10723 0.12050 0.12605 0.12859 0.13780 0.14199 0.14486 0.15169 0.15695 0.16617 0.17325 0.17785 0.18010 0.18581 0.19806 0.20110 0.20919 0.21473 0.21876 0.22893 0.22955 0.23727 0.24717 0.25277 0.26136 0.26583 0.26968 0.27516 0.27806 0.28290 0.28478 0.28983 0.29421 0.29881 0.30591 0.30823 0.33737 0.35960 0.38813 0.39250 0.40498 0.45374 0.45890 0.46881 0.47840 0.49682 0.50371 0.51553 0.52401 0.54308 0.54569 0.55639 0.56835 0.58606 0.59052 0.60332 0.61444 0.62339 0.63155 0.64534 0.65252 0.66939 0.68361 0.69271 0.91983 0.95537 0.96655 0.96793 0.98262 0.98993 0.99907 1.01314 1.01653 1.01992 1.03137 1.04668 1.05865 1.06169 1.06389 1.07284 1.07897 1.08588 1.10124 1.10322 1.10658 1.11426 1.12055 1.12701 1.13228 1.14548 1.16206 1.20747 1.21821 1.22979 1.25503 1.26302 1.27762 1.29359 1.30502 1.31502 1.32767 1.33020 1.34514 1.36367 1.36633 1.37197 1.38530 1.40043 1.40888 1.41322 1.43261 1.44212 1.46631 1.48197 1.50735 1.51615 1.53418 1.56120 1.57949 1.58887 1.59500 1.62186 1.62510 1.63053 1.66423 1.68031 1.70342 1.71105 1.73291 1.73995 1.75130 1.76877 1.78073 1.81216 1.83324 1.85104 2.01677 2.02569 2.03338 2.04693 2.04846 2.05912 2.25331 2.26097 2.27236 2.29357 2.31694 2.32250 2.34259 2.37045 2.37422 2.39849 2.43950 2.46450 2.56476 2.58061 2.58448 2.59021 2.61469 2.62905 2.67549 2.70357 2.71317 2.71884 2.72700 2.74174 2.77074 2.78268 2.79996 2.81380 2.84567 2.86789 3.06113 3.07045 3.07651 3.08161 3.08530 3.09696 3.10596 3.11482 3.12401 3.12743 3.14068 3.15339 3.16561 3.16919 3.17510 3.17952 3.18859 3.19491 3.29027 3.29211 3.31013 3.31876 3.32577 3.32904 3.34108 3.35302 3.37098 3.67799 3.69056 3.70361 3.71155 3.72541 3.72975 3.74887 3.75326 3.77034 3.90134 3.90333 3.90835 3.91637 3.93385 3.93561 3.94284 3.94812 3.95269 4.99984 5.00513 5.01075 5.03274 5.03715 5.05025 5.05716 5.06300 5.06778 5.36238 5.38075 5.39189 5.40659 5.44257 5.45205 5.47589 5.48949 5.49960 5.65069 5.65592 5.66728 5.66954 5.67742 5.68394 5.73087 5.74700 5.75253 49.87032 49.87895 49.89429 49.91179 49.92241 49.92796 49.93885 49.94741 49.97461 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 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 -0.752771 0.422766 0.335567 0.377889 0.318885 0.319320 -0.736687 0.318663 -0.749257 0.427096 0.416631 0.337695 -0.745360 0.412895 -0.782316 0.410359 -0.736518 0.407383 -0.758826 0.393714 0.369690 -0.756073 0.342545 0.414313 -0.749935 0.380100 0.362231 0.00000 -3.2613 -0.8400 0.6758 3.4349 -47.5875 -57.7593 -66.4870 10.7287 -1.7127 7.1548 9.6905 -0.4814 -9.2091 10.7287 -1.7127 7.1548 -14.9529 -12.3350 -16.2616 0.7362 28.5275 51.5679 -27.7002 -20.5509 -4.5379 22.5516 -1267.8999 -778.7793 -614.7177 -24.6927 84.5476 177.6079 43.7043 -56.4057 62.8799 -378.7756 -303.4986 -224.8038 -41.4338 -10.8783 -12.1122 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF121 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3274406 RMSD=6.551e-09 Dipole=-0.3357239,1.1176536,0.6814541 Quadrupole=-4.1518223,2.1092356,2.0425867,-2.1867839,4.7368775,10.1415007 PG=C01 [X(H18O9)] 0 1.3894484946 -0.3789202743 1.579950829 0 1.8003771854 -0.252019942 0.6859391716 0 2.0527469523 -0.8274661177 2.1190432694 0 -0.1791818051 -1.2503230848 1.2496630564 0 -3.1848961049 0.5001415886 2.1548400669 0 2.042185743 -2.4445893437 -3.0335006577 0 0.6231907123 2.1633497738 2.271877355 0 1.3679160756 2.7528477413 2.1001823539 0 -1.2814059824 2.2927415237 0.329967143 0 -0.5851982819 2.3398554653 1.0299240702 0 0.9621955043 1.2586328297 2.0811388572 0 -1.6197459718 3.1909041553 0.2264618268 0 -2.9590673449 0.3068227536 1.2367938755 0 -2.4215597139 1.0740176825 0.9382390637 0 -1.0226131463 -1.6755159911 0.9893440864 0 -1.7114872868 -0.9920637169 1.1387834354 0 1.8386837456 -2.4567645709 -2.0902154217 0 0.8760482451 -2.2677827089 -2.0342662837 0 -0.108895592 1.0434771145 -1.8834240005 0 -0.5451568308 1.4924562826 -1.1305046972 0 -0.4675958815 0.1336675352 -1.8837974801 0 -0.7877985544 -1.6823082893 -1.7101901283 0 -1.542838969 -2.1259636566 -2.115411222 0 -0.9254719029 -1.7394758505 -0.729867502 0 2.321908497 0.0589389674 -0.9242987623 0 2.285908819 -0.8271524379 -1.3415586957 0 1.5190427287 0.5070514679 -1.272585591 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3894,-.3789,1.58;1.8004,-.252,.6859;2.0527,-.8275,2.119;-.1792,-1.2503,1.2497;-3.1849,.5001,2.1548;2.0422,-2.4446,-3.0335;.6232,2.1633,2.2719;1.3679,2.7528,2.1002;-1.2814,2.2927,.33;-.5852,2.3399,1.0299;.9622,1.2586,2.0811;-1.6197,3.1909,.2265;-2.9591,.3068,1.2368;-2.4216,1.074,.9382;-1.0226,-1.6755,.9893;-1.7115,-.9921,1.1388;1.8387,-2.4568,-2.0902;.876,-2.2678,-2.0343;-.1089,1.0435,-1.8834;-.5452,1.4925,-1.1305;-.4676,.1337,-1.8838;-.7878,-1.6823,-1.7102;-1.5428,-2.126,-2.1154;-.9255,-1.7395,-.7299;2.3219,.0589,-.9243;2.2859,-.8272,-1.3416;1.519,.5071,-1.2726; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #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=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-solo CONF121 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 598.3984860377 27 27 27 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) -0.0246297390 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.992080 0.000000 0.965287 1.564805 0.000000 1.824564 2.287586 2.432311 0.000000 4.693386 5.251320 5.403400 3.594133 0.000000 5.096763 4.324357 5.400362 4.970537 7.931753 0.000000 2.743911 3.120093 3.318429 3.652655 4.157100 7.168939 0.000000 3.174756 3.349080 3.645270 4.375188 5.079938 7.336395 0.965196 0.000000 3.979158 4.012470 4.904392 3.822832 3.188550 6.693391 2.723095 3.219358 0.000000 3.404923 3.539366 4.263433 3.619740 3.377634 6.804813 1.741782 2.265098 0.988365 0.000000 1.765025 2.220631 2.354262 2.879054 4.216528 6.406229 0.984793 1.548435 3.028156 2.160676 0.000000 4.861155 4.874637 5.763364 4.779819 3.661767 7.469664 3.204740 3.553709 0.965341 1.562090 3.720204 0.000000 4.415608 4.823698 5.213757 3.186320 0.964976 7.128690 4.165413 5.044925 2.753317 3.132295 4.122519 3.336537 0.000000 4.128754 4.432469 5.002935 3.244658 1.546653 6.933999 3.497962 4.304499 1.776298 2.232258 3.576325 2.372918 0.983177 0.000000 2.801431 3.176109 3.384265 0.979761 3.281362 5.115442 4.369262 5.153542 4.030982 4.039330 3.706846 4.961915 2.782221 3.085385 0.000000 3.191610 3.617447 3.893258 1.557868 2.330232 5.797227 4.085494 4.942810 3.410147 3.518816 3.619703 4.282285 1.803654 2.193881 0.981828 0.000000 4.241388 3.545335 4.518661 4.084369 7.211113 0.965064 6.469214 6.702322 6.176573 6.214341 5.654432 7.015974 6.459475 6.307744 4.275635 5.017519 0.000000 4.110225 3.509587 4.550727 3.596238 6.457653 1.545835 6.183991 6.522448 5.571588 5.723184 5.420294 6.413824 5.660083 5.556765 3.619104 4.288478 0.982604 0.000000 4.032768 3.453297 4.918625 3.883644 5.105347 4.256341 4.365386 4.579524 2.799025 3.224137 4.112333 3.368342 4.289743 3.648442 4.059630 3.980636 4.010925 3.457934 0.000000 3.819858 3.441540 4.763476 3.649928 4.329712 5.080951 3.659418 3.960527 1.820851 2.321022 3.555480 2.425041 3.582847 2.824125 3.841585 3.561297 4.711697 4.120195 0.979180 0.000000 3.963447 3.449058 4.826866 3.437614 4.881456 3.777331 4.751743 5.108944 3.197599 3.656620 4.362404 3.889388 3.996937 3.558950 3.440368 3.456954 3.474460 2.755900 0.977967 1.555562 0.000000 4.155027 3.806023 4.843809 3.052500 5.044564 3.215748 5.712866 6.231906 4.495210 4.871044 5.107425 5.309516 4.166025 4.157004 2.709736 3.073482 2.764527 1.793374 2.814396 3.236362 1.852144 0.000000 5.030524 4.747244 5.704817 3.734974 5.275209 3.714406 6.506781 7.074357 5.056993 5.545606 5.944891 5.810281 4.377377 4.509635 3.180101 3.450211 3.397758 2.424399 3.486455 3.880512 2.513111 0.964946 0.000000 3.541924 3.412812 4.221119 2.171350 4.294464 3.822421 5.161480 5.783579 4.184342 4.455737 4.522577 5.070032 3.491505 3.596749 1.723141 2.160625 3.163164 2.286053 3.121268 3.278801 2.247192 0.991592 1.565326 0.000000 2.707853 1.720917 3.181209 3.563107 6.324607 3.285518 4.186852 4.161097 4.421191 4.180052 3.510091 5.164310 5.711434 5.196145 4.225658 4.650720 2.814539 2.955702 2.792498 3.212095 2.950857 3.649636 4.596610 3.717200 0.000000 3.088652 2.162699 3.468448 3.601413 6.626931 2.353332 4.976410 5.050217 5.025283 4.888469 4.221087 5.818729 5.953451 5.565266 4.135111 4.707278 1.848278 2.131424 3.086740 3.666069 2.966308 3.211675 4.116439 3.394034 0.980082 0.000000 2.989767 2.119235 3.683602 3.511989 5.820166 3.476591 4.013613 4.054874 3.687733 3.617810 3.481727 4.393427 5.137173 4.553849 4.042269 4.300973 3.091099 2.948441 1.819632 2.291752 2.111807 3.210344 4.125317 3.364087 0.983210 1.540435 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1263,-1.4521,-1.5761;.5434,-1.6542,-.8725;.1271,-1.976,-2.3462;-.1025,.3658,-1.7303;-3.1639,2.0648,-.9186;4.3543,-.0758,.4257;-2.5103,-1.9985,-.3322;-2.4268,-2.8568,.1013;-2.2645,.0803,1.4095;-2.4074,-.7165,.8423;-1.6657,-1.8754,-.8235;-2.9209,.029,2.1154;-2.3643,2.164,-.3875;-2.4095,1.4439,.2804;-.0652,1.3448,-1.7231;-.9078,1.6307,-1.308;3.6784,-.1153,-.262;3.0773,.6386,-.0726;.4468,.093,2.1046;-.508,.1115,1.8881;.8513,.7859,1.5455;1.7338,1.7802,.256;1.9142,2.7236,.3491;1.0936,1.6929,-.4962;1.5961,-1.8603,.4731;2.396,-1.362,.2043;1.159,-1.2588,1.1164; 0.8766710 0.5688475 0.4984087 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= 306 RedAO= T EigKep= 2.10D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.327440572535 -688.327440572526 0.000000000009 -688.327440573 2 6.859636343592e+02 -2.824622885323e+03 8.519472606105e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7511 159.96 0.0351 0.000 45 46 0.69002 -688.042592116 2 Singlet-A 7.8460 158.02 0.0646 0.000 44 46 0.68627 3 Singlet-A 7.9140 156.66 0.0303 0.000 43 46 0.67753 4 Singlet-A 7.9438 156.08 0.0231 0.000 41 46 -0.36601 41 47 -0.11903 42 46 0.53679 42 47 -0.11082 5 Singlet-A 7.9895 155.18 0.0084 0.000 40 46 -0.19594 41 46 0.50954 42 46 0.34848 42 47 -0.21496 6 Singlet-A 8.0180 154.63 0.0763 0.000 40 46 0.62254 40 47 0.16437 41 46 0.22164 7 Singlet-A 8.0843 153.36 0.0427 0.000 38 46 0.14894 38 48 0.10556 39 46 0.65311 8 Singlet-A 8.1588 151.96 0.1244 0.000 37 46 0.60814 37 47 0.14365 38 46 0.27985 9 Singlet-A 8.1974 151.25 0.1961 0.000 37 46 -0.27811 38 46 0.58076 38 47 -0.10623 39 46 -0.14339 39 47 0.10097 10 Singlet-A 8.6791 142.85 0.0023 0.000 45 47 0.69658 11 Singlet-A 8.7585 141.56 0.0166 0.000 41 46 0.10179 41 47 0.16039 42 46 0.25459 42 47 0.58210 42 50 -0.12314 12 Singlet-A 8.8109 140.72 0.0218 0.000 43 47 0.15160 44 47 0.66559 13 Singlet-A 8.8603 139.93 0.0034 0.000 43 47 0.67225 44 47 -0.15730 14 Singlet-A 8.9150 139.07 0.0166 0.000 41 46 -0.17030 41 47 0.54132 41 48 -0.24287 41 49 0.10555 41 50 0.15810 42 47 -0.15520 15 Singlet-A 8.9813 138.05 0.0185 0.000 40 47 0.10214 43 48 -0.14753 45 48 0.64183 16 Singlet-A 9.0013 137.74 0.0154 0.000 38 47 -0.26185 39 47 0.30583 40 46 -0.12483 40 47 0.33671 41 48 -0.12509 42 48 0.10088 44 48 -0.31214 17 Singlet-A 9.0123 137.57 0.0177 0.000 38 47 0.18452 39 47 -0.20207 40 46 -0.16924 40 47 0.48106 40 48 0.14014 40 49 -0.11473 40 51 0.11266 44 48 0.20872 45 48 -0.15015 18 Singlet-A 9.0523 136.96 0.0134 0.000 38 47 -0.18198 39 47 0.26113 42 48 0.10755 44 48 0.56528 19 Singlet-A 9.1141 136.04 0.0139 0.000 37 46 -0.18452 37 47 0.48221 37 49 -0.16267 40 48 0.30402 43 48 -0.18756 20 Singlet-A 9.1319 135.77 0.0288 0.000 36 46 -0.16944 38 47 0.11197 38 48 0.10269 39 47 0.11620 39 48 0.13939 40 48 0.15140 43 48 0.56007 45 48 0.15393 PT3028.200S Sat Oct 1 17:29:47 2022 -19.13036 -19.12894 -19.12695 -19.12501 -19.12275 -19.12235 -19.11311 -19.11229 -19.11147 -1.02837 -1.02167 -1.01921 -1.01221 -1.00922 -1.00601 -0.99919 -0.99227 -0.98940 -0.54330 -0.54044 -0.53769 -0.53158 -0.52959 -0.52883 -0.52408 -0.52338 -0.51760 -0.43276 -0.42771 -0.42243 -0.40603 -0.40441 -0.39589 -0.38743 -0.38477 -0.37002 -0.32939 -0.32858 -0.32671 -0.32405 -0.32126 -0.31941 -0.31829 -0.31593 -0.31183 0.00410 0.03482 0.04533 0.05646 0.07123 0.07810 0.08858 0.10341 0.10723 0.12050 0.12605 0.12859 0.13780 0.14199 0.14486 0.15169 0.15695 0.16617 0.17325 0.17785 0.18010 0.18581 0.19806 0.20110 0.20919 0.21473 0.21876 0.22893 0.22955 0.23727 0.24717 0.25277 0.26136 0.26583 0.26968 0.27516 0.27806 0.28290 0.28478 0.28983 0.29421 0.29881 0.30591 0.30823 0.33737 0.35960 0.38813 0.39250 0.40498 0.45374 0.45890 0.46881 0.47840 0.49682 0.50371 0.51553 0.52401 0.54308 0.54569 0.55639 0.56835 0.58606 0.59052 0.60332 0.61444 0.62339 0.63155 0.64534 0.65252 0.66939 0.68361 0.69271 0.91983 0.95537 0.96655 0.96793 0.98262 0.98993 0.99907 1.01314 1.01653 1.01992 1.03137 1.04668 1.05865 1.06169 1.06389 1.07284 1.07897 1.08588 1.10124 1.10322 1.10658 1.11426 1.12055 1.12701 1.13228 1.14548 1.16206 1.20747 1.21821 1.22979 1.25503 1.26302 1.27762 1.29359 1.30502 1.31502 1.32767 1.33020 1.34514 1.36367 1.36633 1.37197 1.38530 1.40043 1.40888 1.41322 1.43261 1.44212 1.46631 1.48197 1.50735 1.51615 1.53418 1.56120 1.57949 1.58887 1.59500 1.62186 1.62510 1.63053 1.66423 1.68031 1.70342 1.71105 1.73291 1.73995 1.75130 1.76877 1.78073 1.81216 1.83324 1.85104 2.01677 2.02569 2.03338 2.04693 2.04846 2.05912 2.25331 2.26097 2.27236 2.29357 2.31694 2.32250 2.34259 2.37045 2.37422 2.39849 2.43950 2.46450 2.56476 2.58061 2.58448 2.59021 2.61469 2.62905 2.67549 2.70357 2.71317 2.71884 2.72700 2.74174 2.77074 2.78268 2.79996 2.81380 2.84567 2.86789 3.06113 3.07045 3.07651 3.08161 3.08530 3.09696 3.10596 3.11482 3.12401 3.12743 3.14068 3.15339 3.16561 3.16919 3.17510 3.17952 3.18859 3.19491 3.29027 3.29211 3.31013 3.31876 3.32577 3.32904 3.34108 3.35302 3.37098 3.67799 3.69056 3.70361 3.71155 3.72541 3.72975 3.74887 3.75326 3.77034 3.90134 3.90333 3.90835 3.91637 3.93385 3.93561 3.94284 3.94812 3.95269 4.99984 5.00513 5.01075 5.03274 5.03715 5.05025 5.05716 5.06300 5.06778 5.36238 5.38075 5.39189 5.40659 5.44257 5.45205 5.47589 5.48949 5.49960 5.65069 5.65592 5.66728 5.66954 5.67742 5.68394 5.73087 5.74700 5.75253 49.87032 49.87895 49.89429 49.91179 49.92241 49.92796 49.93885 49.94741 49.97461 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 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 -0.752771 0.422766 0.335567 0.377889 0.318885 0.319320 -0.736687 0.318663 -0.749257 0.427096 0.416631 0.337695 -0.745360 0.412895 -0.782316 0.410359 -0.736518 0.407383 -0.758826 0.393714 0.369690 -0.756073 0.342545 0.414313 -0.749935 0.380100 0.362231 0.00000 -3.2613 -0.8400 0.6758 3.4349 -47.5875 -57.7593 -66.4870 10.7287 -1.7127 7.1548 9.6905 -0.4814 -9.2091 10.7287 -1.7127 7.1548 -14.9529 -12.3350 -16.2616 0.7362 28.5275 51.5679 -27.7002 -20.5509 -4.5379 22.5516 -1267.8999 -778.7793 -614.7177 -24.6927 84.5476 177.6079 43.7043 -56.4057 62.8799 -378.7756 -303.4986 -224.8038 -41.4338 -10.8783 -12.1122 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF121 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3274406 RMSD=6.551e-09 PG=C01 [X(H18O9)] 0 1.3894484946 -0.3789202743 1.579950829 0 1.8003771854 -0.252019942 0.6859391716 0 2.0527469523 -0.8274661177 2.1190432694 0 -0.1791818051 -1.2503230848 1.2496630564 0 -3.1848961049 0.5001415886 2.1548400669 0 2.042185743 -2.4445893437 -3.0335006577 0 0.6231907123 2.1633497738 2.271877355 0 1.3679160756 2.7528477413 2.1001823539 0 -1.2814059824 2.2927415237 0.329967143 0 -0.5851982819 2.3398554653 1.0299240702 0 0.9621955043 1.2586328297 2.0811388572 0 -1.6197459718 3.1909041553 0.2264618268 0 -2.9590673449 0.3068227536 1.2367938755 0 -2.4215597139 1.0740176825 0.9382390637 0 -1.0226131463 -1.6755159911 0.9893440864 0 -1.7114872868 -0.9920637169 1.1387834354 0 1.8386837456 -2.4567645709 -2.0902154217 0 0.8760482451 -2.2677827089 -2.0342662837 0 -0.108895592 1.0434771145 -1.8834240005 0 -0.5451568308 1.4924562826 -1.1305046972 0 -0.4675958815 0.1336675352 -1.8837974801 0 -0.7877985544 -1.6823082893 -1.7101901283 0 -1.542838969 -2.1259636566 -2.115411222 0 -0.9254719029 -1.7394758505 -0.729867502 0 2.321908497 0.0589389674 -0.9242987623 0 2.285908819 -0.8271524379 -1.3415586957 0 1.5190427287 0.5070514679 -1.272585591 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3894,-.3789,1.58;1.8004,-.252,.6859;2.0527,-.8275,2.119;-.1792,-1.2503,1.2497;-3.1849,.5001,2.1548;2.0422,-2.4446,-3.0335;.6232,2.1633,2.2719;1.3679,2.7528,2.1002;-1.2814,2.2927,.33;-.5852,2.3399,1.0299;.9622,1.2586,2.0811;-1.6197,3.1909,.2265;-2.9591,.3068,1.2368;-2.4216,1.074,.9382;-1.0226,-1.6755,.9893;-1.7115,-.9921,1.1388;1.8387,-2.4568,-2.0902;.876,-2.2678,-2.0343;-.1089,1.0435,-1.8834;-.5452,1.4925,-1.1305;-.4676,.1337,-1.8838;-.7878,-1.6823,-1.7102;-1.5428,-2.126,-2.1154;-.9255,-1.7395,-.7299;2.3219,.0589,-.9243;2.2859,-.8272,-1.3416;1.519,.5071,-1.2726; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #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 9Agua-solo CONF121 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 513 A 513 720 567 45 45 598.3984860377 27 27 27 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) -0.0246297390 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.992080 0.000000 0.965287 1.564805 0.000000 1.824564 2.287586 2.432311 0.000000 4.693386 5.251320 5.403400 3.594133 0.000000 5.096763 4.324357 5.400362 4.970537 7.931753 0.000000 2.743911 3.120093 3.318429 3.652655 4.157100 7.168939 0.000000 3.174756 3.349080 3.645270 4.375188 5.079938 7.336395 0.965196 0.000000 3.979158 4.012470 4.904392 3.822832 3.188550 6.693391 2.723095 3.219358 0.000000 3.404923 3.539366 4.263433 3.619740 3.377634 6.804813 1.741782 2.265098 0.988365 0.000000 1.765025 2.220631 2.354262 2.879054 4.216528 6.406229 0.984793 1.548435 3.028156 2.160676 0.000000 4.861155 4.874637 5.763364 4.779819 3.661767 7.469664 3.204740 3.553709 0.965341 1.562090 3.720204 0.000000 4.415608 4.823698 5.213757 3.186320 0.964976 7.128690 4.165413 5.044925 2.753317 3.132295 4.122519 3.336537 0.000000 4.128754 4.432469 5.002935 3.244658 1.546653 6.933999 3.497962 4.304499 1.776298 2.232258 3.576325 2.372918 0.983177 0.000000 2.801431 3.176109 3.384265 0.979761 3.281362 5.115442 4.369262 5.153542 4.030982 4.039330 3.706846 4.961915 2.782221 3.085385 0.000000 3.191610 3.617447 3.893258 1.557868 2.330232 5.797227 4.085494 4.942810 3.410147 3.518816 3.619703 4.282285 1.803654 2.193881 0.981828 0.000000 4.241388 3.545335 4.518661 4.084369 7.211113 0.965064 6.469214 6.702322 6.176573 6.214341 5.654432 7.015974 6.459475 6.307744 4.275635 5.017519 0.000000 4.110225 3.509587 4.550727 3.596238 6.457653 1.545835 6.183991 6.522448 5.571588 5.723184 5.420294 6.413824 5.660083 5.556765 3.619104 4.288478 0.982604 0.000000 4.032768 3.453297 4.918625 3.883644 5.105347 4.256341 4.365386 4.579524 2.799025 3.224137 4.112333 3.368342 4.289743 3.648442 4.059630 3.980636 4.010925 3.457934 0.000000 3.819858 3.441540 4.763476 3.649928 4.329712 5.080951 3.659418 3.960527 1.820851 2.321022 3.555480 2.425041 3.582847 2.824125 3.841585 3.561297 4.711697 4.120195 0.979180 0.000000 3.963447 3.449058 4.826866 3.437614 4.881456 3.777331 4.751743 5.108944 3.197599 3.656620 4.362404 3.889388 3.996937 3.558950 3.440368 3.456954 3.474460 2.755900 0.977967 1.555562 0.000000 4.155027 3.806023 4.843809 3.052500 5.044564 3.215748 5.712866 6.231906 4.495210 4.871044 5.107425 5.309516 4.166025 4.157004 2.709736 3.073482 2.764527 1.793374 2.814396 3.236362 1.852144 0.000000 5.030524 4.747244 5.704817 3.734974 5.275209 3.714406 6.506781 7.074357 5.056993 5.545606 5.944891 5.810281 4.377377 4.509635 3.180101 3.450211 3.397758 2.424399 3.486455 3.880512 2.513111 0.964946 0.000000 3.541924 3.412812 4.221119 2.171350 4.294464 3.822421 5.161480 5.783579 4.184342 4.455737 4.522577 5.070032 3.491505 3.596749 1.723141 2.160625 3.163164 2.286053 3.121268 3.278801 2.247192 0.991592 1.565326 0.000000 2.707853 1.720917 3.181209 3.563107 6.324607 3.285518 4.186852 4.161097 4.421191 4.180052 3.510091 5.164310 5.711434 5.196145 4.225658 4.650720 2.814539 2.955702 2.792498 3.212095 2.950857 3.649636 4.596610 3.717200 0.000000 3.088652 2.162699 3.468448 3.601413 6.626931 2.353332 4.976410 5.050217 5.025283 4.888469 4.221087 5.818729 5.953451 5.565266 4.135111 4.707278 1.848278 2.131424 3.086740 3.666069 2.966308 3.211675 4.116439 3.394034 0.980082 0.000000 2.989767 2.119235 3.683602 3.511989 5.820166 3.476591 4.013613 4.054874 3.687733 3.617810 3.481727 4.393427 5.137173 4.553849 4.042269 4.300973 3.091099 2.948441 1.819632 2.291752 2.111807 3.210344 4.125317 3.364087 0.983210 1.540435 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1263,-1.4521,-1.5761;.5434,-1.6542,-.8725;.1271,-1.976,-2.3462;-.1025,.3658,-1.7303;-3.1639,2.0648,-.9186;4.3543,-.0758,.4257;-2.5103,-1.9985,-.3322;-2.4268,-2.8568,.1013;-2.2645,.0803,1.4095;-2.4074,-.7165,.8423;-1.6657,-1.8754,-.8235;-2.9209,.029,2.1154;-2.3643,2.164,-.3875;-2.4095,1.4439,.2804;-.0652,1.3448,-1.7231;-.9078,1.6307,-1.308;3.6784,-.1153,-.262;3.0773,.6386,-.0726;.4468,.093,2.1046;-.508,.1115,1.8881;.8513,.7859,1.5455;1.7338,1.7802,.256;1.9142,2.7236,.3491;1.0936,1.6929,-.4962;1.5961,-1.8603,.4731;2.396,-1.362,.2043;1.159,-1.2588,1.1164; 0.8766710 0.5688475 0.4984087 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= 513 RedAO= T EigKep= 1.22D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 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= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.334540833881 -688.351623892310 -0.017083058429 -688.351699327406 -0.000075435096 -688.351713473741 -0.000014146336 -688.351721210800 -0.000007737059 -688.351721265652 -0.000000054852 -688.351721284716 -0.000000019064 -688.351721284986 -0.000000000270 -688.351721285 8 6.859035064275e+02 -2.824790311632e+03 8.521505341387e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 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. PT879.200S Sat Oct 1 17:31:38 2022 -19.13004 -19.12859 -19.12662 -19.12485 -19.12259 -19.12218 -19.11286 -19.11218 -19.11143 -1.02745 -1.02073 -1.01829 -1.01118 -1.00817 -1.00494 -0.99814 -0.99125 -0.98830 -0.54226 -0.53937 -0.53663 -0.53051 -0.52857 -0.52769 -0.52308 -0.52239 -0.51645 -0.43283 -0.42776 -0.42249 -0.40625 -0.40467 -0.39613 -0.38761 -0.38494 -0.37030 -0.32959 -0.32878 -0.32686 -0.32429 -0.32154 -0.31964 -0.31845 -0.31615 -0.31210 0.00308 0.03334 0.04367 0.05469 0.06937 0.07653 0.08708 0.10234 0.10604 0.11934 0.12499 0.12769 0.13663 0.14095 0.14266 0.15042 0.15511 0.16376 0.17192 0.17570 0.17757 0.18377 0.19441 0.19874 0.20593 0.21128 0.21417 0.22567 0.22779 0.23078 0.24405 0.25034 0.25686 0.26209 0.26500 0.27138 0.27564 0.28005 0.28092 0.28740 0.29010 0.29589 0.30110 0.30455 0.32479 0.34685 0.36953 0.38131 0.39511 0.43511 0.44521 0.45088 0.46172 0.46519 0.48640 0.49439 0.49596 0.50370 0.51215 0.51864 0.52531 0.54082 0.54165 0.55175 0.56092 0.56616 0.56952 0.58261 0.58870 0.59320 0.61059 0.61767 0.62305 0.63540 0.64915 0.65015 0.66564 0.66640 0.68035 0.68700 0.70301 0.70759 0.72147 0.73732 0.74780 0.75998 0.78184 0.79120 0.80275 0.80946 0.81705 0.83880 0.84006 0.84576 0.85623 0.86759 0.88045 0.88481 0.88928 0.89111 0.89875 0.90356 0.91364 0.92180 0.92730 0.93207 0.94045 0.94985 0.95064 0.96088 0.96686 0.97880 0.99195 0.99885 1.00335 1.00957 1.01837 1.02499 1.04140 1.04910 1.05186 1.05530 1.06133 1.06624 1.07753 1.07834 1.08143 1.08720 1.09244 1.10125 1.11103 1.11650 1.11999 1.12690 1.14139 1.15745 1.16967 1.17385 1.17769 1.19947 1.20525 1.22418 1.24315 1.25203 1.25921 1.27537 1.28069 1.28787 1.29623 1.31535 1.31983 1.32611 1.33587 1.35826 1.36655 1.37175 1.38057 1.38968 1.42000 1.42640 1.44272 1.44916 1.45441 1.46699 1.50304 1.51240 1.53561 1.54536 1.55429 1.55645 1.56592 1.57306 1.58214 1.59416 1.60202 1.61762 1.62453 1.63550 1.64685 1.65605 1.67575 1.69087 1.74259 1.74869 1.79459 1.81244 1.82688 1.86433 1.87910 1.88924 1.91317 1.97442 2.01724 2.08134 2.09651 2.15490 2.18176 2.20458 2.21306 2.22502 2.23305 2.25441 2.27134 2.28547 2.30272 2.32129 2.33473 2.71588 2.72146 2.72606 2.73375 2.74384 2.74783 2.75933 2.78112 2.79143 2.81258 2.83379 2.85140 2.86255 2.89593 2.90824 2.96620 2.96834 2.97324 3.08329 3.10908 3.11780 3.12586 3.14554 3.16686 3.18093 3.20646 3.21400 3.22743 3.25264 3.26231 3.26902 3.27628 3.28927 3.30704 3.31276 3.33297 3.33943 3.35486 3.36235 3.37386 3.38086 3.38756 3.41754 3.42983 3.44202 3.44382 3.45437 3.46365 3.47810 3.48892 3.49844 3.50779 3.52182 3.52944 3.53498 3.54682 3.54916 3.56513 3.57520 3.59088 3.60445 3.62129 3.65127 3.78617 3.79506 3.81338 3.86785 3.87285 3.89336 3.94437 3.96390 3.97200 4.01791 4.02225 4.02408 4.03487 4.03749 4.04144 4.12592 4.13804 4.14628 4.17049 4.19155 4.20354 4.20521 4.22509 4.24262 4.24545 4.26171 4.27919 4.28940 4.31098 4.33434 4.36220 4.37516 4.38794 4.39993 4.41664 4.42964 4.63847 4.64089 4.64843 4.65173 4.65325 4.65639 4.73704 4.76395 4.77494 4.84093 4.85331 4.86090 4.86835 4.87273 4.87564 4.89703 4.91063 4.91423 5.02125 5.02581 5.03729 5.04294 5.04441 5.05172 5.14007 5.14693 5.14786 5.16556 5.18537 5.20830 5.22527 5.22904 5.23808 5.24800 5.26417 5.27756 5.28583 5.29236 5.30128 5.30818 5.31002 5.31707 5.32491 5.33406 5.35503 5.37326 5.37937 5.38829 5.39643 5.40090 5.41715 5.42325 5.42617 5.43413 5.44432 5.45322 5.45848 5.47051 5.47993 5.49139 5.56753 5.57263 5.57629 5.58214 5.58339 5.59095 5.59927 5.60045 5.60719 5.61148 5.61505 5.62111 5.62564 5.66431 5.69434 5.69952 5.71202 5.71973 5.73473 5.75561 5.76701 5.77826 5.79682 5.80813 5.88417 5.90129 5.91195 5.95041 5.95496 5.97791 6.92020 6.93889 6.94588 6.95301 6.96361 6.98953 6.99719 6.99949 7.00648 7.01193 7.01575 7.02968 7.05792 7.06617 7.09790 7.11978 7.12769 7.17232 14.35483 14.36725 14.37742 14.37996 14.38048 14.38657 14.38704 14.39558 14.40060 14.40110 14.40203 14.41306 14.42002 14.42590 14.43612 14.44028 14.44608 14.45290 14.45894 14.46353 14.47067 14.47692 14.48111 14.48701 14.49155 14.50225 14.51057 14.66952 14.67061 14.67264 14.67719 14.68132 14.68527 14.69199 14.70589 14.71596 15.04776 15.05444 15.05786 15.06380 15.07157 15.07270 15.07505 15.08096 15.08441 50.00472 50.01066 50.01598 50.02829 50.03862 50.05056 50.06472 50.09252 50.09550 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 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 -0.792856 0.506224 0.300722 0.426188 0.294457 0.291326 -0.804688 0.295265 -0.766354 0.492423 0.494995 0.297852 -0.796900 0.485530 -0.889089 0.464245 -0.782072 0.474771 -0.848966 0.431335 0.412871 -0.769100 0.304503 0.487247 -0.838165 0.412498 0.415738 -0.00000 -3.1659 -0.8215 0.6120 3.3275 -47.3764 -57.0980 -65.5619 10.2966 -1.8171 6.8825 9.3023 -0.4192 -8.8831 10.2966 -1.8171 6.8825 -14.6493 -11.2093 -15.5985 0.7992 26.6755 49.6471 -26.7175 -20.1024 -4.6283 22.2000 -1263.9822 -770.9998 -605.5059 -25.1029 80.9488 171.1241 40.8063 -55.9293 60.8144 -376.0983 -301.3593 -223.2614 -39.7332 -10.1802 -11.9809 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF121 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3517213 RMSD=7.617e-09 Dipole=-0.3218849,1.0745528,0.6749501 Quadrupole=-3.9445853,2.1159789,1.8286064,-2.1398159,4.5931764,9.7477332 PG=C01 [X(H18O9)] 0 1.3894484946 -0.3789202743 1.579950829 0 1.8003771854 -0.252019942 0.6859391716 0 2.0527469523 -0.8274661177 2.1190432694 0 -0.1791818051 -1.2503230848 1.2496630564 0 -3.1848961049 0.5001415886 2.1548400669 0 2.042185743 -2.4445893437 -3.0335006577 0 0.6231907123 2.1633497738 2.271877355 0 1.3679160756 2.7528477413 2.1001823539 0 -1.2814059824 2.2927415237 0.329967143 0 -0.5851982819 2.3398554653 1.0299240702 0 0.9621955043 1.2586328297 2.0811388572 0 -1.6197459718 3.1909041553 0.2264618268 0 -2.9590673449 0.3068227536 1.2367938755 0 -2.4215597139 1.0740176825 0.9382390637 0 -1.0226131463 -1.6755159911 0.9893440864 0 -1.7114872868 -0.9920637169 1.1387834354 0 1.8386837456 -2.4567645709 -2.0902154217 0 0.8760482451 -2.2677827089 -2.0342662837 0 -0.108895592 1.0434771145 -1.8834240005 0 -0.5451568308 1.4924562826 -1.1305046972 0 -0.4675958815 0.1336675352 -1.8837974801 0 -0.7877985544 -1.6823082893 -1.7101901283 0 -1.542838969 -2.1259636566 -2.115411222 0 -0.9254719029 -1.7394758505 -0.729867502 0 2.321908497 0.0589389674 -0.9242987623 0 2.285908819 -0.8271524379 -1.3415586957 0 1.5190427287 0.5070514679 -1.272585591