Gaussian 16 GINC-CIBELES2-196 LAMSABHI Optimization 9Agua-BF3 CONF35 water EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9184,-.8064,1.1577;-2.0268,-1.4975,.6883;-.9801,-.7372,2.5594;.2626,-1.4612,.7945;-.9394,.5763,.6135;-1.4269,.7172,-.2973;.0157,1.0624,.532;.2469,.1433,3.7582;-.121,3.2626,-2.3782;1.0077,-1.8988,-1.3196;1.2367,1.6828,.3613;1.5411,1.3933,-.5306;1.8131,.8644,-2.1486;1.5382,-.0845,-2.226;1.855,1.2656,1.0154;2.7157,.9158,-2.4788;-.2368,2.4896,-2.9404;.5515,1.9381,-2.754;.9558,.6121,4.2184;.6722,1.5322,4.2131;.9909,-1.6745,-2.2562;.0394,-1.6549,-2.4737;-2.0556,.9886,-1.5945;-1.423,1.5547,-2.1002;-2.0457,.1258,-2.0535;-1.7826,-1.5795,-2.6135;-2.1086,-2.0913,-1.8643;-2.2457,-1.9334,-3.3809;2.7839,.4968,2.19;2.7621,-.4244,1.91;2.1717,.5316,2.959; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212138/Gau-825.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212138/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF3 #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-BF3 CONF35 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 13 14 15 17 17 19 19 21 22 23 23 25 26 26 29 29 2 3 4 5 6 7 23 11 19 17 21 12 15 13 14 16 18 21 29 18 24 20 31 22 26 24 25 26 27 28 30 31 1.3879 1.4048 1.3983 1.4861 1.0427 1.0747 1.4669 1.3802 0.9665 0.9628 0.9632 0.9858 0.9921 1.7238 0.9909 0.9625 1.7638 1.6819 1.6833 0.98 1.7283 0.9628 1.7524 0.9762 1.829 0.9882 0.9773 1.8141 0.964 0.9636 0.9631 0.9835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 12 12 12 14 14 16 9 9 18 8 8 20 10 10 14 6 6 24 22 22 22 25 25 27 15 15 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 18 16 18 18 18 24 24 20 31 31 14 22 22 24 25 25 25 27 28 27 28 28 30 31 31 109.0804 110.6996 109.1604 108.6195 108.5963 110.6408 116.8842 115.853 106.7455 104.6666 106.3056 106.2948 108.8683 116.9728 91.2901 106.5281 110.96 121.3647 104.1272 103.4789 98.9292 104.1702 98.3043 104.1421 101.3574 103.7831 107.5899 106.5089 104.3407 105.0079 99.1866 104.809 121.6293 102.1275 121.4224 105.1572 102.7927 100.7143 104.3076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 11 13 11 13 21 17 23 19 5 5 11 13 11 13 21 17 23 19 6 7 12 14 15 18 22 24 25 31 6 7 12 14 15 18 22 24 25 31 23 11 13 21 29 17 26 23 26 29 23 11 13 21 29 17 26 23 26 29 10 4 2 1 1 2 1 7 1 1 10 4 2 1 1 2 1 7 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.3818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1587 173.3547 175.5755 175.3176 170.3188 171.4565 177.1118 168.2049 175.1279 183.7063 177.0364 173.8918 179.3648 182.0246 175.8734 180.6744 182.0948 184.1506 177.4205 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 15 15 15 7 7 12 12 12 12 14 14 16 16 12 12 16 16 18 18 9 9 18 18 8 8 20 20 10 10 10 14 14 14 6 6 6 24 24 24 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 5 5 5 5 5 5 11 11 11 11 23 23 23 23 13 13 13 13 13 13 29 29 29 29 17 17 17 17 17 17 21 21 21 21 21 21 23 23 23 23 29 29 29 29 26 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 12 15 12 15 24 25 24 25 14 16 18 14 16 18 30 31 30 31 9 24 9 24 9 24 10 22 10 22 10 22 6 25 6 25 15 30 15 30 25 27 28 25 27 28 22 27 28 22 27 28 -27.1135 -154.3153 -145.932 86.8662 94.9427 -32.2591 86.6714 -25.4536 -44.5651 -156.6901 -133.8525 -23.268 -2.6318 107.9526 -40.2505 -162.2851 71.4462 71.3545 -50.6801 -176.9488 60.9234 -46.0018 -49.5542 -156.4794 37.9654 -66.5635 147.4441 42.9152 -84.2503 171.2208 -19.9126 87.985 107.006 -145.0964 -117.5251 -9.6275 -59.3764 -168.7392 47.2383 -62.1245 57.3971 -47.823 -48.9638 -154.1839 84.1916 -20.168 -138.7203 -20.5534 -124.913 116.5347 -58.6337 47.63 164.598 50.6565 156.9202 -86.1119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1078.5895758225 31 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= 394 RedAO= T EigKep= 1.51D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 61 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00140 0.00214 0.00274 0.00308 0.00407 0.00469 0.00520 0.00589 0.00748 0.00776 0.00913 0.01008 0.01259 0.01368 0.01423 0.01595 0.01843 0.02065 0.02510 0.02761 0.03034 0.03158 0.03395 0.03731 0.03834 0.04412 0.04509 0.04897 0.05068 0.05199 0.05337 0.05522 0.05804 0.06101 0.06174 0.06350 0.06487 0.06770 0.06850 0.07000 0.07200 0.07425 0.07542 0.07662 0.08082 0.08505 0.09010 0.09229 0.09466 0.09848 0.10599 0.11156 0.11637 0.11759 0.11916 0.12961 0.13159 0.14056 0.16780 0.21117 0.25089 0.26373 0.29575 0.31568 0.36607 0.43089 0.43963 0.45219 0.45801 0.46785 0.48231 0.49136 0.49661 0.50141 0.50890 0.51264 0.53523 0.53996 0.54700 0.54727 0.54851 0.54878 0.54951 0.55830 0.56200 1.28387 -1.18966123e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.65261 2.66845 2.67026 2.80207 1.96425 1.97163 2.81177 2.78907 1.83617 1.82431 1.83414 1.85783 1.86685 3.36921 1.87044 1.82359 3.34845 3.26203 3.30371 1.85770 3.31222 1.82474 3.36327 1.84753 3.51107 1.86571 1.84987 3.45032 1.83279 1.82457 1.82445 1.85959 1.91774 1.92456 1.89983 1.89469 1.90055 1.92636 2.03273 2.01795 1.89203 1.82665 1.86979 1.84996 1.77680 2.12701 1.65603 1.86050 1.90714 2.10445 1.83497 1.91020 1.72515 1.83168 1.80978 1.93813 1.77690 1.80381 1.95627 1.87663 1.81015 1.85274 1.60838 1.76188 2.21224 1.69684 2.22815 1.85324 1.86644 1.83990 1.83054 3.15504 3.16397 2.95995 3.00204 3.09982 2.98307 2.89770 3.07623 2.81376 3.10087 3.16802 3.10065 3.04860 3.15853 3.17233 3.15706 3.17865 3.15849 3.14647 3.11836 -0.38201 -2.63424 -2.47250 1.55846 1.73247 -0.51976 1.62402 -0.33593 -0.68699 -2.64694 -2.36752 -0.40876 -0.05297 1.90579 -0.73851 -2.80767 1.18166 1.20464 -0.86451 3.12481 1.42858 -0.50769 -0.51270 -2.44897 0.79872 -1.14704 2.60481 0.65905 -1.51731 2.82011 -0.15667 1.73603 2.07528 -2.31521 -1.85909 0.03361 -1.18401 -3.09697 0.71854 -1.19442 0.47841 -1.48015 -1.47246 2.85215 1.46219 -0.23745 -2.29160 -0.36708 -2.06672 2.16230 -1.06378 0.69805 2.69248 0.84982 2.61165 -1.67711 -0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -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 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00005 -0.00001 0.00001 0.00003 -0.00005 -0.00003 0.00011 0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00003 -0.00000 -0.00018 -0.00036 0.00002 0.00001 0.00024 0.00000 -0.00015 0.00002 -0.00043 -0.00003 -0.00000 0.00005 -0.00001 -0.00000 -0.00000 0.00003 0.00005 0.00002 0.00001 -0.00003 -0.00003 -0.00002 0.00002 -0.00006 0.00001 0.00004 0.00017 0.00001 -0.00041 -0.00018 0.00007 0.00001 0.00049 0.00001 0.00000 -0.00017 -0.00014 -0.00001 0.00009 -0.00035 0.00034 -0.00003 -0.00002 0.00003 0.00005 0.00002 -0.00004 0.00034 -0.00053 0.00024 0.00022 0.00001 -0.00021 -0.00026 0.00000 0.00001 0.00001 -0.00006 -0.00002 0.00003 -0.00001 0.00014 -0.00013 -0.00019 0.00039 -0.00002 0.00006 -0.00001 -0.00015 -0.00009 0.00009 -0.00004 -0.00012 -0.00004 0.00021 -0.00002 -0.00001 -0.00007 -0.00005 -0.00000 0.00001 0.00045 0.00035 0.00043 0.00033 -0.00039 -0.00033 -0.00042 -0.00036 -0.00054 -0.00009 -0.00007 -0.00035 0.00010 0.00012 0.00016 0.00035 0.00005 0.00024 -0.00048 -0.00025 -0.00082 -0.00059 -0.00033 -0.00010 0.00032 0.00044 -0.00008 0.00004 0.00032 0.00043 0.00043 0.00036 0.00032 0.00024 -0.00067 -0.00042 -0.00064 -0.00038 0.00021 -0.00004 -0.00013 -0.00020 -0.00046 -0.00055 0.00013 0.00047 0.00083 0.00015 0.00049 0.00085 -0.00001 0.00002 0.00008 -0.00012 0.00013 0.00007 -0.00046 -0.00028 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00008 -0.00000 -0.00000 -0.00009 0.00002 -0.00011 0.00000 -0.00005 -0.00001 0.00012 -0.00001 0.00022 0.00001 0.00000 -0.00014 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00004 0.00004 -0.00004 0.00006 -0.00001 0.00003 -0.00002 0.00002 0.00006 0.00019 0.00005 -0.00026 0.00007 0.00024 0.00004 -0.00000 -0.00011 0.00003 -0.00011 0.00005 0.00004 -0.00024 -0.00004 -0.00011 -0.00001 0.00011 0.00015 0.00006 0.00002 -0.00010 0.00004 -0.00031 0.00013 0.00029 0.00002 0.00008 -0.00015 0.00002 0.00008 -0.00010 0.00009 0.00019 0.00004 -0.00012 -0.00000 -0.00001 -0.00010 -0.00006 0.00003 -0.00008 -0.00038 -0.00007 0.00031 0.00004 -0.00009 0.00013 -0.00009 -0.00061 -0.00009 -0.00014 -0.00014 -0.00018 -0.00012 -0.00017 -0.00013 -0.00028 -0.00013 -0.00027 -0.00005 0.00007 -0.00000 0.00012 -0.00006 -0.00003 -0.00006 0.00026 0.00030 0.00026 0.00014 0.00014 -0.00011 -0.00012 0.00012 0.00024 -0.00008 0.00003 -0.00014 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00018 -0.00018 -0.00015 -0.00026 -0.00013 -0.00024 0.00001 -0.00006 0.00019 0.00012 0.00011 -0.00002 0.00008 0.00022 0.00010 0.00019 -0.00009 -0.00006 0.00020 0.00010 0.00013 0.00039 -0.00006 0.00001 0.00009 -0.00008 0.00008 0.00004 -0.00035 -0.00026 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00003 -0.00001 -0.00027 -0.00034 -0.00009 0.00001 0.00019 -0.00000 -0.00003 0.00001 -0.00020 -0.00002 -0.00000 -0.00009 -0.00002 -0.00000 -0.00000 0.00001 0.00003 -0.00002 0.00006 -0.00006 0.00002 -0.00002 0.00005 -0.00008 0.00004 0.00010 0.00036 0.00006 -0.00067 -0.00011 0.00031 0.00004 0.00049 -0.00009 0.00003 -0.00028 -0.00009 0.00003 -0.00015 -0.00039 0.00023 -0.00004 0.00009 0.00017 0.00011 0.00005 -0.00014 0.00037 -0.00084 0.00038 0.00051 0.00002 -0.00014 -0.00040 0.00002 0.00009 -0.00009 0.00002 0.00016 0.00006 -0.00013 0.00014 -0.00015 -0.00029 0.00033 0.00001 -0.00003 -0.00039 -0.00022 0.00022 0.00013 -0.00014 0.00001 -0.00013 -0.00040 -0.00012 -0.00015 -0.00020 -0.00023 -0.00012 -0.00015 0.00032 0.00007 0.00030 0.00006 -0.00044 -0.00025 -0.00043 -0.00024 -0.00060 -0.00011 -0.00013 -0.00008 0.00040 0.00039 0.00030 0.00049 -0.00007 0.00012 -0.00035 -0.00001 -0.00090 -0.00055 -0.00047 -0.00012 0.00034 0.00046 -0.00006 0.00005 0.00013 0.00025 0.00029 0.00010 0.00019 -0.00000 -0.00066 -0.00048 -0.00044 -0.00026 0.00031 -0.00006 -0.00006 0.00002 -0.00036 -0.00035 0.00004 0.00041 0.00103 0.00025 0.00062 0.00124 2.65256 2.66846 2.67035 2.80199 1.96433 1.97168 2.81142 2.78881 1.83617 1.82430 1.83414 1.85783 1.86686 3.36923 1.87046 1.82359 3.34818 3.26169 3.30362 1.85771 3.31240 1.82474 3.36324 1.84754 3.51087 1.86569 1.84987 3.45023 1.83278 1.82457 1.82445 1.85961 1.91777 1.92454 1.89988 1.89463 1.90057 1.92633 2.03278 2.01787 1.89207 1.82675 1.87015 1.85002 1.77613 2.12690 1.65634 1.86055 1.90763 2.10435 1.83500 1.90992 1.72506 1.83171 1.80963 1.93775 1.77713 1.80377 1.95636 1.87681 1.81026 1.85279 1.60824 1.76225 2.21140 1.69722 2.22866 1.85326 1.86630 1.83950 1.83056 3.15512 3.16388 2.95998 3.00220 3.09988 2.98294 2.89784 3.07608 2.81347 3.10120 3.16803 3.10062 3.04821 3.15831 3.17255 3.15719 3.17851 3.15850 3.14634 3.11797 -0.38213 -2.63439 -2.47270 1.55822 1.73235 -0.51991 1.62434 -0.33586 -0.68668 -2.64689 -2.36796 -0.40901 -0.05340 1.90555 -0.73911 -2.80778 1.18152 1.20456 -0.86411 3.12520 1.42888 -0.50721 -0.51277 -2.44885 0.79837 -1.14705 2.60391 0.65850 -1.51778 2.81999 -0.15632 1.73649 2.07521 -2.31516 -1.85895 0.03386 -1.18373 -3.09687 0.71872 -1.19442 0.47776 -1.48063 -1.47290 2.85189 1.46251 -0.23751 -2.29166 -0.36707 -2.06708 2.16195 -1.06374 0.69846 2.69351 0.85007 2.61227 -1.67587 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.001662 0.000443 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.797912e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 13 14 15 17 17 19 19 21 22 23 23 25 26 26 29 29 2 3 4 5 6 7 23 11 19 17 21 12 15 13 14 16 18 21 29 18 24 20 31 22 26 24 25 26 27 28 30 31 1.4037 1.4121 1.413 1.4828 1.0394 1.0433 1.4879 1.4759 0.9717 0.9654 0.9706 0.9831 0.9879 1.7829 0.9898 0.965 1.7719 1.7262 1.7483 0.9831 1.7527 0.9656 1.7798 0.9777 1.858 0.9873 0.9789 1.8258 0.9699 0.9655 0.9655 0.9841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 12 12 12 14 14 16 9 9 18 8 8 20 10 10 14 6 6 24 22 22 22 25 25 27 15 15 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 18 16 18 18 18 24 24 20 31 31 14 22 22 24 25 25 25 27 28 27 28 28 30 31 31 109.8782 110.2694 108.852 108.5579 108.8935 110.3722 116.4667 115.62 108.4053 104.6592 107.131 105.9947 101.8033 121.8688 94.8837 106.599 109.2711 120.5759 105.1358 109.4465 98.8439 104.9477 103.6927 111.0468 101.8088 103.3507 112.0859 107.5231 103.7139 106.1544 92.1535 100.9483 126.7522 97.2219 127.6634 106.1828 106.9391 105.4184 104.8823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 11 13 11 13 21 17 23 19 5 5 11 13 11 13 21 17 23 6 7 12 14 15 18 22 24 25 31 6 7 12 14 15 18 22 24 25 23 11 13 21 29 17 26 23 26 29 23 11 13 21 29 17 26 23 26 10 4 2 1 1 2 1 7 1 1 10 4 2 1 1 2 1 7 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.7704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.282 169.5927 172.004 177.6064 170.9176 166.026 176.2548 161.2166 177.6666 181.5143 177.6539 174.672 180.9704 181.761 180.8863 182.1234 180.9682 180.2793 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 15 15 15 7 7 12 12 12 12 14 14 16 16 12 12 16 16 18 18 9 9 18 18 8 8 20 20 10 10 10 14 14 14 6 6 6 24 24 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 5 5 5 5 5 5 11 11 11 11 23 23 23 23 13 13 13 13 13 13 29 29 29 29 17 17 17 17 17 17 21 21 21 21 21 21 23 23 23 23 29 29 29 29 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 12 15 12 15 24 25 24 25 14 16 18 14 16 18 30 31 30 31 9 24 9 24 9 24 10 22 10 22 10 22 6 25 6 25 15 30 15 30 25 27 28 25 27 28 22 27 28 22 27 -21.8874 -150.9307 -141.6637 89.293 99.2633 -29.78 93.0497 -19.2476 -39.3614 -151.6587 -135.6489 -23.4201 -3.0352 109.1936 -42.3136 -160.8674 67.7039 69.0209 -49.533 179.0384 81.8514 -29.0887 -29.3755 -140.3155 45.7633 -65.7206 149.2447 37.7608 -86.9354 161.5806 -8.9764 99.4672 118.9048 -132.6517 -106.5178 1.9258 -67.8389 -177.4432 41.1691 -68.4352 27.411 -84.8066 -84.366 163.4164 83.7776 -13.6046 -131.2991 -21.0324 -118.4146 123.8909 -60.95 39.9954 154.2679 48.691 149.6364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0329190340 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9184,-.8064,1.1577;-2.0268,-1.4975,.6883;-.9801,-.7372,2.5594;.2626,-1.4612,.7945;-.9394,.5763,.6135;-1.4269,.7172,-.2973;.0157,1.0624,.532;.2469,.1433,3.7582;-.121,3.2626,-2.3782;1.0077,-1.8988,-1.3196;1.2366,1.6828,.3612;1.5411,1.3933,-.5306;1.8131,.8644,-2.1486;1.5382,-.0845,-2.226;1.855,1.2656,1.0154;2.7157,.9158,-2.4788;-.2368,2.4896,-2.9403;.5515,1.938,-2.754;.9559,.6121,4.2184;.6722,1.5322,4.2131;.9909,-1.6745,-2.2562;.0395,-1.6549,-2.4737;-2.0556,.9886,-1.5945;-1.423,1.5547,-2.1002;-2.0457,.1258,-2.0535;-1.7826,-1.5795,-2.6135;-2.1086,-2.0913,-1.8643;-2.2457,-1.9334,-3.3809;2.7839,.4968,2.19;2.7621,-.4244,1.91;2.1717,.5316,2.959; 0.000000 1.387932 0.000000 1.404765 2.274735 0.000000 1.398348 2.292109 2.276643 0.000000 1.486094 2.342813 2.348044 2.372537 0.000000 2.167242 2.497258 3.236595 2.965116 1.042658 0.000000 2.180898 3.278555 2.887947 2.549182 1.074694 1.699354 0.000000 3.003808 4.157673 1.928240 3.370197 3.388791 4.424737 3.362544 0.000000 5.449359 5.974490 6.412227 5.703321 4.103246 3.537621 3.650919 6.893596 0.000000 3.322642 3.660709 4.510741 2.283868 3.695159 3.716976 3.630568 5.525658 5.388395 0.000000 3.387417 4.568478 3.949936 3.319798 2.454161 2.908669 1.380167 3.858634 3.441472 3.962964 0.000000 3.706547 4.751063 4.521475 3.396902 2.851219 3.052984 1.888325 4.650990 3.109747 3.427093 0.985849 0.000000 4.602581 5.326428 5.703641 4.058815 3.910013 3.734484 3.233491 6.153292 3.089501 2.995130 2.702078 1.723814 0.000000 4.243264 4.816535 5.446783 3.556102 3.825971 3.626936 3.352618 6.126165 3.738917 2.096333 3.147674 2.249041 0.990891 0.000000 3.464842 4.775948 3.799020 3.165434 2.906018 3.576948 1.912608 3.371689 4.405602 4.022872 0.992127 1.582744 3.189619 3.525588 0.000000 5.421884 6.192409 6.463326 4.731020 4.799736 4.686117 4.046826 6.752197 3.683006 3.490412 3.292679 2.324459 0.962521 1.565558 3.615651 0.000000 5.303008 5.680495 6.419627 5.459594 4.096862 3.397549 3.762700 7.114073 0.962819 4.840801 3.704386 3.188982 2.733176 3.207336 4.639160 3.377443 0.000000 4.999341 5.504506 6.142813 4.922386 3.926441 3.382246 3.442597 6.761837 1.532292 4.121500 3.199855 2.493865 1.763779 2.311527 4.044694 2.409272 0.979958 0.000000 3.859203 5.080189 2.884629 4.062336 4.072895 5.106890 3.830990 0.966527 7.190320 6.080867 4.012869 4.848335 6.429405 6.508055 3.390380 6.931258 7.496370 7.108861 0.000000 4.163527 5.374730 3.258093 4.562368 4.058058 5.041241 3.768606 1.522129 6.860710 6.518826 3.895937 4.824673 6.497605 6.695201 3.419840 7.024095 7.274275 6.979940 0.962842 0.000000 4.006728 4.219984 5.287094 3.143712 4.126499 3.924788 4.026926 6.327047 5.062306 0.963248 4.264154 3.562614 2.670870 1.681872 4.482713 3.119983 4.394916 3.673096 6.866671 7.227533 0.000000 3.850225 3.780531 5.216638 3.281519 3.932892 3.537540 4.051991 6.489479 4.921124 1.526068 4.539867 3.914393 3.098119 2.184952 4.898941 3.710945 4.179857 3.640095 7.124873 7.434493 0.976206 0.000000 3.477019 3.375283 4.624917 4.133137 2.508288 1.466884 2.969488 5.887972 3.086849 4.218568 3.891801 3.772601 3.910173 3.803446 4.709724 4.853158 2.715252 3.007152 6.557540 6.439360 4.100188 3.485750 0.000000 4.055050 4.178083 5.211627 4.507381 2.925024 1.987966 3.039902 6.253207 2.165583 4.294696 3.626194 3.357993 3.309294 3.387035 4.531712 4.204860 1.728292 2.114963 6.817142 6.652006 4.034797 3.546852 0.988160 0.000000 3.528640 3.186345 4.812358 3.994726 2.922344 1.953730 3.436772 6.247613 3.694612 3.736429 4.362252 4.097743 3.930025 3.594291 5.092450 4.845260 3.105874 3.243547 6.970164 6.973926 3.536046 2.774090 0.977313 1.559412 0.000000 3.945371 3.311803 5.302046 3.976312 3.971448 3.281228 4.484150 6.905474 5.124769 3.092240 5.348607 4.921749 4.372414 3.662452 5.873319 5.145879 4.365128 4.223900 7.679679 7.893754 2.798091 1.829001 2.776311 3.196275 1.814085 0.000000 3.492821 2.622060 4.761932 3.617847 3.824008 3.287574 4.494495 6.492670 5.734049 3.169410 5.512470 5.219374 4.918977 4.178221 5.938989 5.717894 5.064182 4.909489 7.327971 7.602481 3.151895 2.275068 3.092084 3.717369 2.225999 0.964028 0.000000 4.861067 4.098317 6.190230 4.893663 4.894942 4.147868 5.422076 7.841702 5.702499 3.851546 6.261514 5.790582 5.081283 4.366940 6.810013 5.791973 4.877750 4.817173 8.630112 8.842681 3.436186 2.474325 3.430011 3.805723 2.458070 0.963603 1.530901 0.000000 4.058519 5.419911 3.978321 3.484061 4.044073 4.895538 3.275996 3.003407 6.079217 4.605600 2.673003 3.122525 4.461072 4.625024 1.683336 4.688103 6.278262 5.612835 2.733024 3.102287 5.262988 5.823460 6.163279 6.101158 6.439788 6.945391 6.860984 7.889099 0.000000 3.776033 5.057454 3.811015 2.926966 4.047627 4.870652 3.413555 3.172456 6.347821 3.960055 3.027490 3.278921 4.362717 4.326596 2.116397 4.589069 6.403928 5.676284 3.109002 3.674308 4.696520 5.305072 6.122811 6.124891 6.255189 6.515430 6.383421 7.439642 0.963099 0.000000 3.818924 5.186603 3.421046 3.507335 3.896421 4.856741 3.289473 2.119975 6.418784 5.056523 2.991302 3.649343 5.130969 5.259759 2.101560 5.478457 6.666107 6.102559 1.752390 2.196004 5.784487 6.232337 6.230089 6.290078 6.563299 7.151679 6.961716 8.110726 0.983533 1.537230 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9005,-1.4398,-.0715;-.1699,-2.6185,-.1274;-2.242,-1.7158,-.3839;-.8458,-.8848,1.2109;-.3659,-.4863,-1.0782;.6382,-.59,-1.3392;-.5253,.5555,-.8679;-3.7083,-.4709,-.5193;2.3305,2.3921,-2.2097;1.0135,-.1834,2.3364;-.6645,1.8997,-.5877;.1222,2.1227,-.0369;1.6195,2.3127,.7958;1.7615,1.5272,1.383;-1.4535,1.9797,.0086;1.7133,3.0918,1.3531;2.9023,1.931,-1.5873;2.5235,2.1466,-.7096;-4.3305,.2686,-.5296;-4.2526,.6297,-1.4188;1.9249,.1261,2.2989;2.3738,-.5391,1.7429;2.052,-.6439,-1.7263;2.3843,.2865,-1.7065;2.4923,-1.086,-.9741;2.9654,-1.8431,.6051;2.3209,-2.5549,.6896;3.8237,-2.2651,.7227;-2.8247,1.9738,.985;-2.5497,1.4365,1.7355;-3.4158,1.383,.4666; 0.5631308 0.3600188 0.2951222 -24.64683 -24.64511 -24.64450 -19.14749 -19.14256 -19.13447 -19.13110 -19.12870 -19.12568 -19.12566 -19.12537 -19.12482 -6.85948 -1.20659 -1.16090 -1.15931 -1.04976 -1.03860 -1.03054 -1.02856 -1.02232 -1.01697 -1.01036 -1.00375 -0.99947 -0.58757 -0.56537 -0.55300 -0.54652 -0.54365 -0.53981 -0.53718 -0.53467 -0.53253 -0.53237 -0.52697 -0.50716 -0.49812 -0.44421 -0.43820 -0.43351 -0.42515 -0.42180 -0.41923 -0.40800 -0.40236 -0.39902 -0.39713 -0.39326 -0.38296 -0.37654 -0.37183 -0.35996 -0.34199 -0.33284 -0.33152 -0.32856 -0.32723 -0.32665 -0.32320 -0.32228 -0.00632 0.01277 0.02431 0.03043 0.05172 0.06618 0.06746 0.07841 0.08884 0.10181 0.11015 0.11733 0.12470 0.12767 0.13215 0.13648 0.14051 0.14617 0.15281 0.15876 0.16708 0.16933 0.17200 0.17559 0.17950 0.18869 0.19156 0.20042 0.20094 0.21140 0.21352 0.22390 0.22713 0.22896 0.23346 0.23853 0.24590 0.24980 0.25246 0.25971 0.26142 0.26716 0.26823 0.27637 0.28623 0.28927 0.29127 0.29672 0.30174 0.30519 0.30948 0.31143 0.31476 0.32313 0.33026 0.33959 0.34783 0.35743 0.36642 0.37018 0.39663 0.40036 0.40959 0.42156 0.42825 0.43607 0.44944 0.45774 0.46467 0.48034 0.50024 0.50872 0.51218 0.51488 0.53107 0.54200 0.54415 0.55378 0.56119 0.56278 0.57159 0.57841 0.59222 0.60014 0.60875 0.61858 0.62922 0.63298 0.64813 0.66121 0.67369 0.67473 0.70525 0.71021 0.73366 0.78615 0.93405 0.94699 0.95064 0.96843 0.97151 0.97757 0.98143 0.99016 0.99817 1.00674 1.01255 1.01312 1.03230 1.03459 1.04716 1.06493 1.07359 1.08054 1.08539 1.09753 1.09952 1.10585 1.11187 1.11586 1.12365 1.13455 1.15563 1.16320 1.17960 1.21835 1.22889 1.25620 1.27089 1.28404 1.28569 1.29254 1.30128 1.30721 1.32611 1.32995 1.33575 1.35264 1.35579 1.36354 1.37339 1.38449 1.39176 1.39701 1.40658 1.41630 1.42451 1.42951 1.43845 1.44791 1.45517 1.46081 1.48585 1.49549 1.49709 1.50768 1.52883 1.56315 1.56744 1.57460 1.57977 1.58293 1.60574 1.61775 1.63452 1.64600 1.65399 1.67030 1.68371 1.68465 1.69613 1.71401 1.72362 1.74286 1.75216 1.77644 1.78550 1.82838 1.83276 1.85951 1.90278 1.98500 2.00820 2.01768 2.02999 2.03224 2.04711 2.05551 2.07827 2.12687 2.13064 2.19628 2.22535 2.24791 2.25573 2.28447 2.31530 2.33153 2.34728 2.36748 2.37099 2.38223 2.40720 2.44085 2.47117 2.49254 2.56300 2.60616 2.63961 2.64694 2.66181 2.66774 2.69069 2.71206 2.71942 2.72933 2.75195 2.78194 2.81782 2.82944 2.85543 2.88146 2.91447 2.95606 3.07150 3.08278 3.09257 3.09723 3.10508 3.10842 3.12186 3.13051 3.13556 3.14937 3.15981 3.16874 3.17583 3.19079 3.20004 3.23869 3.24422 3.29175 3.30585 3.31053 3.31591 3.32236 3.33337 3.33827 3.34330 3.35930 3.49268 3.60229 3.66055 3.67631 3.69820 3.70342 3.71828 3.72105 3.75486 3.78101 3.80009 3.81000 3.81161 3.83648 3.83928 3.85824 3.89016 3.89469 3.90484 3.91248 3.92629 3.93165 3.93822 3.94894 3.95888 3.96547 3.97135 3.99273 4.10799 4.25619 4.26601 4.39560 4.66165 4.66535 4.99414 5.00443 5.01462 5.01786 5.02451 5.03897 5.04278 5.05956 5.13985 5.37275 5.38851 5.39760 5.41323 5.41609 5.42673 5.45020 5.48830 5.61413 5.63141 5.64559 5.66303 5.67581 5.68083 5.68801 5.72930 5.75305 5.88032 6.31803 6.33030 6.37465 6.41120 6.42950 6.44988 6.49542 6.60216 6.66296 14.58650 49.88606 49.88744 49.90517 49.90934 49.92300 49.92757 49.94382 49.96907 49.99438 66.83107 66.85541 66.86018 1-A. 6.2396 2.3530 2.1785 7.0154 -88.0787 -79.0300 -83.6623 -11.4219 12.0449 -5.0131 -4.4884 4.5603 -0.0719 -11.4219 12.0449 -5.0131 89.0328 7.5041 -4.1109 79.9473 -62.3552 4.1040 -34.0492 18.6595 22.5749 2.5200 -2816.3699 -1253.1034 -760.6107 -248.6103 242.1588 5.0121 -11.6882 -17.7263 -34.8565 -594.8495 -545.8054 -300.0583 -63.7259 82.6940 13.5756 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0422,-.6179,1.0873;-2.0829,-1.3555,.5014;-1.2797,-.4682,2.4712;.1904,-1.2864,.9122;-.9947,.725,.4603;-1.4269,.8123,-.481;-.0552,1.178,.4347;.1797,-.2757,3.6072;-.1558,3.327,-2.8974;.8374,-1.4994,-.8699;1.2617,1.8372,.3368;1.6039,1.5792,-.548;1.8869,.9958,-2.2088;1.5823,.056,-2.1479;1.8549,1.4016,.9958;2.7697,.9749,-2.598;-.2048,2.4334,-3.2595;.6049,1.9802,-2.9349;.9955,-.1668,4.1237;.8072,.5541,4.7378;.945,-1.5172,-1.8343;.029,-1.6148,-2.1619;-2.0321,.9781,-1.8302;-1.4034,1.5102,-2.3746;-2.0177,.0734,-2.2038;-1.8161,-1.7358,-2.344;-2.0765,-1.9582,-1.4366;-2.3014,-2.3407,-2.9192;2.832,.6121,2.2117;3.1584,-.2083,1.8211;2.2002,.3258,2.9097; 0.000000 1.403703 0.000000 1.412084 2.304845 0.000000 1.413040 2.311139 2.293631 0.000000 1.482792 2.348224 2.355559 2.377843 0.000000 2.157062 2.468741 3.221297 2.993486 1.039437 0.000000 2.150613 3.245682 2.890791 2.522144 1.043343 1.689326 0.000000 2.821410 3.991444 1.859468 2.878308 3.504836 4.525323 3.497605 0.000000 5.676723 6.098447 6.669938 5.992985 4.329901 3.711910 3.966232 7.443211 0.000000 2.853132 3.229482 4.087548 1.907867 3.173899 3.259142 3.109113 4.687694 5.328298 0.000000 3.449429 4.626741 4.040931 3.351953 2.518655 2.991290 1.475913 4.041090 3.832573 3.573354 0.000000 3.808316 4.827688 4.650002 3.513102 2.915349 3.127092 1.969583 4.768063 3.416307 3.188856 0.983123 0.000000 4.695503 5.351023 5.837197 4.222252 3.937127 3.741691 3.285232 6.193310 3.175069 3.019946 2.752984 1.782907 0.000000 4.220040 4.737661 5.459122 3.619956 3.727096 3.522207 3.257281 5.932866 3.779134 2.146513 3.073970 2.209162 0.989792 0.000000 3.532655 4.832397 3.936810 3.162698 2.977375 3.646692 2.003299 3.526866 4.786105 3.596032 0.987892 1.574070 3.230326 3.430406 0.000000 5.536097 6.211654 6.646521 4.907907 4.856549 4.703131 4.149468 6.839300 3.765731 3.583538 3.410383 2.434494 0.965003 1.567367 3.732837 0.000000 5.376423 5.659276 6.512695 5.603211 4.168840 3.441145 3.904515 7.391777 0.965381 4.718373 3.929276 3.369491 2.746961 3.175105 4.838823 3.378261 0.000000 5.063696 5.491776 6.226739 5.063865 3.957484 3.393224 3.526104 6.933191 1.547237 4.052860 3.340051 2.618466 1.771923 2.297185 4.165049 2.410504 0.983051 0.000000 3.684512 4.900066 2.828135 3.495025 4.263461 5.294360 4.064650 0.971660 7.926401 5.170732 4.292734 5.024262 6.499746 6.302945 3.603078 7.044984 7.919169 7.388252 0.000000 4.256819 5.472355 3.246252 4.289894 4.644752 5.682813 4.432850 1.536406 8.180020 5.971952 4.606725 5.442907 7.043894 6.947120 3.977270 7.605413 8.277249 7.806772 0.965611 0.000000 3.646021 3.827553 4.958526 2.857674 3.749019 3.589428 3.662343 5.633612 5.080190 0.970586 4.008307 3.417160 2.709791 1.726194 4.166172 3.181710 4.354397 3.682255 6.109350 6.892228 0.000000 3.563471 3.408916 4.948995 3.095811 3.660357 3.291761 3.814267 5.924407 4.999628 1.528432 4.436142 3.909842 3.204585 2.281377 4.733209 3.795773 4.200883 3.721990 6.522214 7.274334 0.977669 0.000000 3.469645 3.299141 4.599927 4.193765 2.527107 1.487926 3.012897 6.002423 3.190103 3.910739 4.035189 3.902065 3.937285 3.743682 4.824301 4.862796 2.738605 3.029612 6.776851 7.167981 3.884544 3.328844 0.000000 4.079664 4.116435 5.235537 4.600421 2.969862 2.018235 3.133713 6.440322 2.265118 4.042600 3.815958 3.519326 3.334407 3.328739 4.689130 4.213243 1.752749 2.137366 7.127078 7.509183 3.869367 3.444175 0.987289 0.000000 3.501470 3.060037 4.763702 4.053849 2.927122 1.965401 3.468828 6.222368 3.812306 3.521976 4.507749 4.257392 4.012086 3.600494 5.195959 4.887458 3.157678 3.323949 7.012402 7.509781 3.382906 2.653429 0.978908 1.571876 0.000000 3.690833 2.883095 5.008024 3.851058 3.820223 3.180416 4.394526 6.444548 5.356770 3.044634 5.424568 5.090359 4.603512 3.846860 5.871404 5.333074 4.562578 4.474298 7.224801 7.891623 2.816192 1.857979 2.770584 3.272258 1.825829 0.000000 3.039131 2.029605 4.257436 3.332731 3.459493 3.001827 4.174111 5.775973 5.810057 3.003780 5.356686 5.181611 5.003159 4.236797 5.714967 5.782538 5.110090 4.994640 6.600264 7.263023 3.079312 2.253269 2.962929 3.655502 2.172449 0.969873 0.000000 4.539302 3.566351 5.797054 4.690412 4.746202 4.080524 5.354874 7.281081 6.060267 3.841800 6.383722 6.019967 5.401752 4.628436 6.826873 6.067297 5.225313 5.207411 8.074485 8.756319 3.520496 2.555607 3.503274 3.991491 2.533812 0.965523 1.547535 0.000000 4.217367 5.563487 4.259120 3.502965 4.209943 5.042682 3.437088 3.125683 6.511522 4.234680 2.735306 3.171595 4.536628 4.569127 1.748251 4.823712 6.517106 5.772252 2.763140 3.237955 4.946201 5.651874 6.334779 6.307066 6.580683 6.918889 6.633981 7.835551 0.000000 4.283800 5.525280 4.492928 3.285934 4.468895 5.231273 3.764427 3.473728 6.763615 3.780909 3.159885 3.350246 4.393970 4.278699 2.229804 4.591241 6.640952 5.824924 3.159308 3.823114 4.469318 5.256958 6.456031 6.431745 6.562825 6.665325 6.409296 7.538334 0.965459 0.000000 3.837286 5.193414 3.596141 3.260143 4.045525 4.988913 3.455212 2.220452 6.948360 4.412928 3.128071 3.725848 5.171670 5.102377 2.222503 5.574961 6.948706 6.280236 1.779767 2.309621 5.241990 5.848182 6.387780 6.504803 6.633366 6.926907 6.511338 7.832647 0.984054 1.545475 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9024,-1.3595,-.2424;-.1613,-2.5403,-.0784;-2.1632,-1.658,-.8038;-1.1038,-.7305,1.0068;-.1687,-.4572,-1.1623;.8533,-.6221,-1.2557;-.3254,.5635,-1.0133;-3.5939,-.5329,-.4233;3.1371,2.1921,-2.0573;.4346,-.0835,1.9313;-.4827,2.0169,-.8102;.26,2.267,-.2166;1.7313,2.3902,.7827;1.6484,1.5936,1.3643;-1.3082,2.1495,-.2841;1.8893,3.1423,1.3663;3.4045,1.6871,-1.2793;2.8468,2.0305,-.5462;-4.2792,.1134,-.1849;-4.75,.2926,-1.0087;1.3364,.1279,2.2211;1.8651,-.6189,1.8767;2.319,-.8236,-1.4147;2.7465,.0657,-1.3816;2.5809,-1.2825,-.5906;2.4774,-2.1465,1.0145;1.6427,-2.6117,.849;3.0869,-2.8056,1.3701;-2.8013,2.3081,.6114;-2.5902,2.151,1.5403;-3.3505,1.5368,.3432; 0.5634531 0.3709160 0.2909481 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.37D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 2.45486368e+00 9.25725065e-01 8.57075679e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 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 0.000022865 0.007181488 -0.001928219 -0.007669694 -0.004743352 -0.006125190 0.001074003 0.001993197 0.010540484 0.007573499 -0.003913946 -0.004323197 -0.000254363 0.001670235 -0.000597146 0.001556419 -0.001650184 0.003740840 -0.003470935 -0.002848784 0.000837430 -0.004056229 -0.003176056 -0.002923807 -0.000001602 0.003143676 0.001038049 -0.000115208 -0.000951794 0.005071789 0.002117576 0.002992462 0.000261454 0.000447916 0.000272181 -0.000939045 -0.000780781 0.001082302 -0.000056110 0.000175233 -0.000592658 -0.000357449 0.000245489 0.000339599 -0.000406442 0.002383471 0.000482402 -0.001103304 -0.001657325 0.000137378 -0.001815697 0.002143065 -0.001628280 0.000755069 0.002635660 -0.000529368 0.001883401 -0.000654601 0.003503081 0.000892060 0.001646538 -0.000458894 -0.002124145 -0.003055960 0.000052081 -0.000925352 -0.002116614 0.001165768 -0.001228055 -0.000151617 0.000399654 -0.000448754 -0.000110811 -0.002076252 -0.001020579 0.001729619 0.002146497 0.000092133 -0.000949276 -0.001828494 0.003197881 -0.001082453 -0.000681315 -0.002612968 0.001987310 0.001327363 0.000167595 0.000765544 -0.002926492 -0.000939963 -0.000376737 0.000116506 0.001397238 0.010540484 0.002621994 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04101176044 -1013.04101292941 -0.000001168968 -1013.04101293061 -0.000000001201 -1013.04101294264 -0.000000012027 -1013.04101294290 -0.000000000261 -1013.04101294291 -0.000000000004 -1013.04101294 6 1.009740923879e+03 -4.563856364423e+03 1.459612850624e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT53022.800S Fri Sep 30 01:01:22 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 28 29 30 31 B F F F 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 1.058234 -0.452962 -0.452567 -0.436895 -0.976930 0.570337 0.572665 0.324461 0.296322 0.294089 -0.881947 0.449977 -0.772275 0.417158 0.478240 0.350045 -0.687981 0.395368 -0.633968 0.305525 -0.642428 0.378297 -0.787566 0.435460 0.380441 -0.653624 0.316028 0.358129 -0.725009 0.303354 0.420023 -0.00000 -24.65612 -24.65554 -24.65514 -19.15871 -19.14276 -19.13242 -19.13161 -19.12688 -19.12536 -19.12493 -19.12473 -19.12406 -6.87413 -1.21282 -1.16960 -1.16741 -1.06006 -1.03338 -1.02706 -1.02401 -1.01949 -1.01360 -1.00741 -1.00331 -1.00087 -0.59785 -0.57805 -0.55692 -0.54660 -0.54447 -0.54152 -0.53500 -0.53425 -0.53174 -0.53060 -0.52460 -0.51303 -0.50390 -0.44201 -0.43900 -0.43405 -0.43056 -0.42807 -0.41802 -0.41058 -0.40399 -0.40263 -0.39549 -0.39389 -0.38420 -0.38064 -0.37520 -0.36841 -0.33855 -0.33437 -0.33009 -0.32991 -0.32932 -0.32482 -0.32332 -0.32208 -0.00497 0.01461 0.02352 0.03271 0.05438 0.06289 0.06918 0.08122 0.09234 0.10107 0.10998 0.11326 0.12455 0.12752 0.13217 0.13630 0.14677 0.15089 0.15576 0.15993 0.16233 0.16452 0.17151 0.17674 0.18952 0.19261 0.19432 0.19920 0.20372 0.20632 0.21088 0.21740 0.22494 0.22838 0.23254 0.23906 0.24444 0.24863 0.25017 0.25645 0.25766 0.26469 0.26713 0.27598 0.27948 0.28726 0.28867 0.29298 0.29517 0.29758 0.29994 0.30650 0.31629 0.32025 0.32809 0.33054 0.34184 0.35304 0.36028 0.36341 0.38013 0.38349 0.40232 0.41256 0.43117 0.43571 0.44924 0.45825 0.48070 0.48274 0.49335 0.50090 0.51400 0.52162 0.52476 0.53219 0.53757 0.54887 0.55959 0.56907 0.57812 0.58602 0.59558 0.59794 0.60194 0.61355 0.62001 0.63217 0.65378 0.66125 0.67338 0.68044 0.69867 0.71122 0.72256 0.78410 0.92560 0.93907 0.94891 0.96431 0.96569 0.97323 0.98498 0.99232 0.99720 1.00646 1.00972 1.02466 1.02937 1.04226 1.05853 1.06261 1.06738 1.07028 1.08464 1.09106 1.09714 1.11030 1.11201 1.11491 1.12288 1.13454 1.14274 1.15543 1.18543 1.22840 1.23595 1.25559 1.26811 1.28120 1.28999 1.29712 1.30605 1.31694 1.31960 1.33181 1.33658 1.34506 1.35296 1.35888 1.36582 1.36972 1.38488 1.39179 1.39607 1.41094 1.41364 1.41749 1.42865 1.43628 1.44345 1.45828 1.46516 1.48172 1.49293 1.50667 1.51483 1.53524 1.54542 1.56649 1.57750 1.58608 1.59791 1.61258 1.62819 1.63255 1.65053 1.65899 1.67498 1.68788 1.69407 1.71284 1.73009 1.74066 1.74708 1.77106 1.79674 1.82208 1.84427 1.86374 1.88814 1.99378 1.99759 2.02168 2.02636 2.03130 2.04213 2.05108 2.10287 2.13947 2.17395 2.18923 2.22114 2.22840 2.25393 2.27870 2.31096 2.32229 2.33503 2.33675 2.36481 2.37795 2.41140 2.43518 2.44978 2.47606 2.52645 2.57487 2.59063 2.61957 2.62603 2.66211 2.69433 2.70051 2.70714 2.72680 2.74311 2.75826 2.79184 2.82174 2.84568 2.87085 2.89925 2.93577 3.07597 3.08185 3.08749 3.08891 3.09930 3.10748 3.12037 3.12567 3.12806 3.15334 3.15552 3.16959 3.17491 3.18124 3.19367 3.21415 3.23848 3.27884 3.29877 3.30281 3.30615 3.32004 3.32754 3.33275 3.33737 3.36964 3.48392 3.62500 3.66693 3.68654 3.69312 3.69985 3.71584 3.72218 3.75011 3.77404 3.79334 3.81284 3.81731 3.82054 3.82886 3.84936 3.88025 3.89498 3.89759 3.91289 3.91378 3.92808 3.93396 3.94100 3.94490 3.95335 3.95884 3.97124 4.08670 4.22942 4.24466 4.37108 4.64877 4.65001 4.97797 4.99647 5.00524 5.00994 5.01496 5.03640 5.04555 5.08369 5.11421 5.36986 5.38126 5.39925 5.40643 5.41809 5.42628 5.46341 5.47563 5.59432 5.62488 5.63529 5.65404 5.66304 5.66963 5.68202 5.72367 5.74334 5.81118 6.32006 6.33446 6.38885 6.41349 6.43365 6.45666 6.51704 6.62313 6.66265 14.55304 49.87786 49.88165 49.89523 49.91068 49.91351 49.92475 49.93353 49.95739 49.98336 66.82389 66.84523 66.85492 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F 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 1.029533 -0.460036 -0.395871 -0.419773 -0.949570 0.578251 0.574936 0.338764 0.307044 0.280243 -0.861628 0.422335 -0.744490 0.391002 0.461114 0.351286 -0.715721 0.403627 -0.683195 0.322624 -0.638790 0.370209 -0.792459 0.440450 0.382077 -0.687550 0.320994 0.373901 -0.708490 0.295373 0.413809 -0.00000 1.65216778e+00 8.15000786e-01 9.22223591e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1994 2.0715 2.3441 5.2365 -84.8631 -75.5007 -83.0804 -4.8093 11.1623 -3.5056 -3.7151 5.6474 -1.9323 -4.8093 11.1623 -3.5056 -24.4208 -8.6281 -8.3687 85.1621 -29.6867 -9.0431 -10.9209 19.1846 43.6275 -22.0261 -2624.5819 -1297.3331 -694.1345 -145.0785 323.3874 45.6691 -11.0540 -36.0513 -21.9414 -605.4813 -447.3033 -270.4045 -70.7763 55.0938 14.5325 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0410129 4.859E-9 1.322E-5 -0.9408267,1.0294444,-0.0886178,5.840366,-1.5147413,8.0454687 C01 [X(B1F3H18O9)] 0.7531573 -0.1021494 -1.9148631 -0.000013296 0.000031982 0.000001666 -0.000002613 0.000010042 0.000014773 0.000005864 0.000012349 0.000009592 0.000006193 -0.000003122 0.000005129 -0.000001106 -0.000008610 0.000018612 -0.000015279 0.000003135 -0.000031400 0.000029458 0.000020736 -0.000002261 0.000003851 0.000023990 0.000000445 0.000002558 -0.000013039 -0.000010899 -0.000007555 -0.000001705 0.000009495 -0.000011352 -0.000015710 -0.000008625 0.000004670 -0.000013254 0.000007688 0.000006959 -0.000010670 -0.000005381 -0.000007905 -0.000008929 0.000008536 0.000010500 0.000000186 -0.000015489 -0.000005458 -0.000015448 -0.000018087 0.000009894 -0.000008935 -0.000014414 0.000001761 -0.000017503 -0.000017598 0.000003805 0.000019695 0.000002589 0.000003704 0.000017920 -0.000002279 -0.000009839 -0.000012089 -0.000003590 -0.000004209 -0.000015333 0.000002841 0.000010511 -0.000001914 0.000014581 -0.000000922 -0.000001266 -0.000004412 0.000006753 0.000001403 0.000007810 -0.000048938 0.000025174 0.000026955 -0.000009444 -0.000005244 0.000005337 0.000010814 -0.000018728 0.000012975 -0.000008668 0.000011352 -0.000003456 0.000003341 -0.000002005 0.000000397 0.000025947 -0.000004460 -0.000011530 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0422,-.6179,1.0873;-2.0829,-1.3555,.5014;-1.2797,-.4682,2.4712;.1904,-1.2864,.9122;-.9947,.725,.4603;-1.4269,.8123,-.481;-.0552,1.178,.4347;.1797,-.2757,3.6072;-.1558,3.327,-2.8974;.8374,-1.4994,-.8699;1.2617,1.8372,.3368;1.6039,1.5792,-.548;1.8869,.9958,-2.2088;1.5823,.056,-2.1479;1.8549,1.4016,.9958;2.7697,.9749,-2.598;-.2048,2.4334,-3.2595;.6049,1.9802,-2.9349;.9955,-.1668,4.1237;.8072,.5541,4.7378;.945,-1.5172,-1.8343;.029,-1.6148,-2.1619;-2.0321,.9781,-1.8302;-1.4034,1.5102,-2.3746;-2.0177,.0734,-2.2038;-1.8161,-1.7358,-2.344;-2.0765,-1.9582,-1.4366;-2.3014,-2.3407,-2.9192;2.832,.6121,2.2117;3.1584,-.2083,1.8211;2.2002,.3258,2.9097; Gaussian 16 GINC-CIBELES2-196 LAMSABHI Optimization 9Agua-BF3 CONF35 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0422,-.6179,1.0873;-2.0829,-1.3555,.5014;-1.2797,-.4682,2.4712;.1904,-1.2864,.9122;-.9947,.725,.4603;-1.4269,.8123,-.481;-.0552,1.178,.4347;.1797,-.2757,3.6072;-.1558,3.327,-2.8974;.8374,-1.4994,-.8699;1.2617,1.8372,.3368;1.6039,1.5792,-.548;1.8869,.9958,-2.2088;1.5823,.056,-2.1479;1.8549,1.4016,.9958;2.7697,.9749,-2.598;-.2048,2.4334,-3.2595;.6049,1.9802,-2.9349;.9955,-.1668,4.1237;.8072,.5541,4.7378;.945,-1.5172,-1.8343;.029,-1.6148,-2.1619;-2.0321,.9781,-1.8302;-1.4034,1.5102,-2.3746;-2.0177,.0734,-2.2038;-1.8161,-1.7358,-2.344;-2.0765,-1.9582,-1.4366;-2.3014,-2.3407,-2.9192;2.832,.6121,2.2117;3.1584,-.2083,1.8211;2.2002,.3258,2.9097; Optimization 9Agua-BF3 CONF35 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 2.7500000 6.7500000 6.7500000 6.7500000 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-BF3/water/CONF35/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 R31 R32 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 13 14 15 17 17 19 19 21 22 23 23 25 26 26 29 29 2 3 4 5 6 7 23 11 19 17 21 12 15 13 14 16 18 21 29 18 24 20 31 22 26 24 25 26 27 28 30 31 1.4037 1.4121 1.413 1.4828 1.0394 1.0433 1.4879 1.4759 0.9717 0.9654 0.9706 0.9831 0.9879 1.7829 0.9898 0.965 1.7719 1.7262 1.7483 0.9831 1.7527 0.9656 1.7798 0.9777 1.858 0.9873 0.9789 1.8258 0.9699 0.9655 0.9655 0.9841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 12 12 12 14 14 16 9 9 18 8 8 20 10 10 14 6 6 24 22 22 22 25 25 27 15 15 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 18 16 18 18 18 24 24 20 31 31 14 22 22 24 25 25 25 27 28 27 28 28 30 31 31 109.8782 110.2694 108.852 108.5579 108.8935 110.3722 116.4667 115.62 108.4053 104.6592 107.131 105.9947 101.8033 121.8688 94.8837 106.599 109.2711 120.5759 105.1358 109.4465 98.8439 104.9477 103.6927 111.0468 101.8088 103.3507 112.0859 107.5231 103.7139 106.1544 92.1535 100.9483 126.7522 97.2219 127.6634 106.1828 106.9391 105.4184 104.8823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 11 13 11 13 21 17 23 19 5 5 11 13 11 13 21 17 23 19 6 7 12 14 15 18 22 24 25 31 6 7 12 14 15 18 22 24 25 31 23 11 13 21 29 17 26 23 26 29 23 11 13 21 29 17 26 23 26 29 10 4 2 1 1 2 1 7 1 1 10 4 2 1 1 2 1 7 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.7704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.282 169.5927 172.004 177.6064 170.9176 166.026 176.2548 161.2166 177.6666 181.5143 177.6539 174.672 180.9704 181.761 180.8863 182.1234 180.9682 180.2793 178.6691 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 15 15 15 7 7 12 12 12 12 14 14 16 16 12 12 16 16 18 18 9 9 18 18 8 8 20 20 10 10 10 14 14 14 6 6 6 24 24 24 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 5 5 5 5 5 5 11 11 11 11 23 23 23 23 13 13 13 13 13 13 29 29 29 29 17 17 17 17 17 17 21 21 21 21 21 21 23 23 23 23 29 29 29 29 26 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 12 15 12 15 24 25 24 25 14 16 18 14 16 18 30 31 30 31 9 24 9 24 9 24 10 22 10 22 10 22 6 25 6 25 15 30 15 30 25 27 28 25 27 28 22 27 28 22 27 28 -21.8874 -150.9307 -141.6637 89.293 99.2633 -29.78 93.0497 -19.2476 -39.3614 -151.6587 -135.6489 -23.4201 -3.0352 109.1936 -42.3136 -160.8674 67.7039 69.0209 -49.533 179.0384 81.8514 -29.0887 -29.3755 -140.3155 45.7633 -65.7206 149.2447 37.7608 -86.9354 161.5806 -8.9764 99.4672 118.9048 -132.6517 -106.5178 1.9258 -67.8389 -177.4432 41.1691 -68.4352 27.411 -84.8066 -84.366 163.4164 83.7776 -13.6046 -131.2991 -21.0324 -118.4146 123.8909 -60.95 39.9954 154.2679 48.691 149.6364 -96.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00062 0.00081 0.00094 0.00122 0.00142 0.00187 0.00232 0.00295 0.00371 0.00410 0.00434 0.00527 0.00582 0.00650 0.00687 0.00714 0.00767 0.00803 0.00890 0.00985 0.01048 0.01067 0.01115 0.01151 0.01205 0.01271 0.01314 0.01335 0.01408 0.01439 0.01465 0.01555 0.01647 0.01773 0.01823 0.01901 0.02021 0.02121 0.02155 0.02172 0.02252 0.02610 0.03019 0.03541 0.03759 0.03943 0.04253 0.04680 0.04920 0.05402 0.05950 0.06019 0.06461 0.06697 0.07029 0.07669 0.08783 0.09241 0.09691 0.12722 0.14784 0.18865 0.20153 0.26122 0.28233 0.29692 0.30404 0.34033 0.38704 0.41358 0.42223 0.43791 0.44453 0.45138 0.46039 0.46394 0.47242 0.49244 0.49588 0.50282 0.51452 0.52595 0.52608 0.52643 0.52671 0.52749 1.19572 Angle between quadratic step and forces= 65.88 degrees. 1 2 3 0.00287225 0.00002704 0.00000000 0.00002572 0.00001237 0.00001237 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.65261 2.66845 2.67026 2.80207 1.96425 1.97163 2.81177 2.78907 1.83617 1.82431 1.83414 1.85783 1.86685 3.36921 1.87044 1.82359 3.34845 3.26203 3.30371 1.85770 3.31222 1.82474 3.36327 1.84753 3.51107 1.86571 1.84987 3.45032 1.83279 1.82457 1.82445 1.85959 1.91774 1.92456 1.89983 1.89469 1.90055 1.92636 2.03273 2.01795 1.89203 1.82665 1.86979 1.84996 1.77680 2.12701 1.65603 1.86050 1.90714 2.10445 1.83497 1.91020 1.72515 1.83168 1.80978 1.93813 1.77690 1.80381 1.95627 1.87663 1.81015 1.85274 1.60838 1.76188 2.21224 1.69684 2.22815 1.85324 1.86644 1.83990 1.83054 3.15504 3.16397 2.95995 3.00204 3.09982 2.98307 2.89770 3.07623 2.81376 3.10087 3.16802 3.10065 3.04860 3.15853 3.17233 3.15706 3.17865 3.15849 3.14647 3.11836 -0.38201 -2.63424 -2.47250 1.55846 1.73247 -0.51976 1.62402 -0.33593 -0.68699 -2.64694 -2.36752 -0.40876 -0.05297 1.90579 -0.73851 -2.80767 1.18166 1.20464 -0.86451 3.12481 1.42858 -0.50769 -0.51270 -2.44897 0.79872 -1.14704 2.60481 0.65905 -1.51731 2.82011 -0.15667 1.73603 2.07528 -2.31521 -1.85909 0.03361 -1.18401 -3.09697 0.71854 -1.19442 0.47841 -1.48015 -1.47246 2.85215 1.46219 -0.23745 -2.29160 -0.36708 -2.06672 2.16230 -1.06378 0.69805 2.69248 0.84982 2.61165 -1.67711 -0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -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 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00013 0.00012 -0.00012 0.00013 0.00020 -0.00040 -0.00070 0.00001 -0.00000 -0.00002 -0.00009 0.00001 0.00066 0.00006 0.00000 -0.00040 -0.00048 -0.00039 0.00007 -0.00005 -0.00000 0.00041 0.00024 -0.00280 0.00002 -0.00015 -0.00007 -0.00012 -0.00002 -0.00000 -0.00005 0.00001 0.00004 0.00011 -0.00014 0.00001 -0.00004 0.00014 -0.00006 0.00026 0.00050 0.00057 0.00016 -0.00173 0.00305 0.00247 -0.00011 -0.00112 -0.00264 -0.00000 -0.00057 -0.00056 -0.00003 -0.00009 0.00049 0.00036 -0.00016 0.00014 0.00069 0.00059 -0.00007 -0.00105 0.00033 -0.01391 0.00389 0.01245 0.00034 0.00072 0.00004 0.00004 0.00049 -0.00004 -0.00089 0.00052 0.00021 0.00016 0.00362 0.00022 -0.00113 -0.00044 -0.00006 0.00033 -0.00113 0.00055 0.00078 -0.00040 0.00025 0.00029 0.00071 -0.00105 0.00019 -0.00027 0.00011 -0.00036 0.00029 -0.00017 0.00176 0.00111 0.00127 0.00062 -0.00109 -0.00054 -0.00057 -0.00001 -0.00062 -0.00087 -0.00158 0.00018 -0.00007 -0.00078 0.00016 -0.00025 -0.00096 -0.00137 0.00044 0.00127 -0.00076 0.00006 -0.00414 -0.00331 -0.00044 -0.00031 0.00207 0.00220 -0.00244 -0.00231 -0.00057 -0.00148 -0.00093 -0.00183 -0.00024 -0.00105 -0.00017 -0.00098 0.00098 -0.00293 0.00388 -0.00050 -0.00441 0.00240 0.00135 0.00164 0.01232 0.00204 0.00233 0.01301 -0.00011 0.00013 0.00012 -0.00012 0.00012 0.00020 -0.00040 -0.00070 0.00001 -0.00000 -0.00002 -0.00009 0.00001 0.00066 0.00006 0.00000 -0.00041 -0.00048 -0.00039 0.00006 -0.00005 -0.00000 0.00041 0.00024 -0.00280 0.00003 -0.00016 -0.00008 -0.00012 -0.00002 -0.00000 -0.00005 0.00001 0.00004 0.00011 -0.00014 0.00001 -0.00004 0.00014 -0.00006 0.00026 0.00051 0.00057 0.00015 -0.00173 0.00305 0.00247 -0.00012 -0.00112 -0.00265 -0.00000 -0.00058 -0.00056 -0.00003 -0.00009 0.00049 0.00035 -0.00015 0.00015 0.00069 0.00059 -0.00007 -0.00104 0.00032 -0.01387 0.00386 0.01241 0.00025 0.00072 0.00004 0.00004 0.00048 -0.00004 -0.00089 0.00051 0.00021 0.00015 0.00362 0.00023 -0.00114 -0.00044 -0.00005 0.00033 -0.00113 0.00056 0.00078 -0.00039 0.00024 0.00029 0.00070 -0.00105 0.00019 -0.00027 0.00011 -0.00036 0.00029 -0.00017 0.00176 0.00111 0.00127 0.00062 -0.00109 -0.00054 -0.00057 -0.00002 -0.00062 -0.00087 -0.00158 0.00018 -0.00006 -0.00078 0.00017 -0.00025 -0.00096 -0.00137 0.00044 0.00127 -0.00077 0.00006 -0.00413 -0.00331 -0.00044 -0.00031 0.00207 0.00220 -0.00243 -0.00230 -0.00057 -0.00148 -0.00092 -0.00183 -0.00024 -0.00105 -0.00017 -0.00098 0.00096 -0.00292 0.00389 -0.00051 -0.00439 0.00242 0.00135 0.00162 0.01238 0.00203 0.00230 0.01306 2.65250 2.66858 2.67037 2.80195 1.96438 1.97184 2.81137 2.78838 1.83618 1.82430 1.83412 1.85775 1.86686 3.36987 1.87050 1.82360 3.34804 3.26155 3.30332 1.85776 3.31217 1.82474 3.36368 1.84777 3.50827 1.86573 1.84971 3.45024 1.83268 1.82455 1.82445 1.85954 1.91775 1.92461 1.89994 1.89455 1.90056 1.92632 2.03286 2.01789 1.89229 1.82716 1.87036 1.85011 1.77507 2.13007 1.65850 1.86039 1.90602 2.10180 1.83496 1.90962 1.72459 1.83166 1.80969 1.93862 1.77725 1.80366 1.95641 1.87732 1.81074 1.85267 1.60734 1.76220 2.19837 1.70070 2.24056 1.85349 1.86716 1.83994 1.83058 3.15552 3.16393 2.95906 3.00254 3.10002 2.98323 2.90132 3.07646 2.81262 3.10043 3.16797 3.10097 3.04747 3.15908 3.17311 3.15667 3.17889 3.15878 3.14717 3.11732 -0.38182 -2.63451 -2.47239 1.55810 1.73276 -0.51993 1.62578 -0.33482 -0.68572 -2.64632 -2.36861 -0.40930 -0.05354 1.90577 -0.73913 -2.80853 1.18007 1.20482 -0.86458 3.12403 1.42874 -0.50794 -0.51366 -2.45034 0.79916 -1.14577 2.60405 0.65911 -1.52144 2.81681 -0.15711 1.73572 2.07735 -2.31301 -1.86151 0.03131 -1.18458 -3.09844 0.71761 -1.19625 0.47817 -1.48121 -1.47263 2.85118 1.46316 -0.24036 -2.28771 -0.36759 -2.07111 2.16473 -1.06243 0.69967 2.70486 0.85185 2.61395 -1.66405 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.022107 0.002880 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.503137e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1081.4823994388 31 31 31 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) -0.0332518602 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.403703 0.000000 1.412084 2.304845 0.000000 1.413040 2.311139 2.293631 0.000000 1.482792 2.348224 2.355559 2.377843 0.000000 2.157062 2.468741 3.221297 2.993486 1.039437 0.000000 2.150613 3.245682 2.890791 2.522144 1.043343 1.689326 0.000000 2.821410 3.991444 1.859468 2.878308 3.504836 4.525323 3.497605 0.000000 5.676723 6.098447 6.669938 5.992985 4.329901 3.711910 3.966232 7.443211 0.000000 2.853132 3.229482 4.087548 1.907867 3.173899 3.259142 3.109113 4.687694 5.328298 0.000000 3.449429 4.626741 4.040931 3.351953 2.518655 2.991290 1.475913 4.041090 3.832573 3.573354 0.000000 3.808316 4.827688 4.650002 3.513102 2.915349 3.127092 1.969583 4.768063 3.416307 3.188856 0.983123 0.000000 4.695503 5.351023 5.837197 4.222252 3.937127 3.741691 3.285232 6.193310 3.175069 3.019946 2.752984 1.782907 0.000000 4.220040 4.737661 5.459122 3.619956 3.727096 3.522207 3.257281 5.932866 3.779134 2.146513 3.073970 2.209162 0.989792 0.000000 3.532655 4.832397 3.936810 3.162698 2.977375 3.646692 2.003299 3.526866 4.786105 3.596032 0.987892 1.574070 3.230326 3.430406 0.000000 5.536097 6.211654 6.646521 4.907907 4.856549 4.703131 4.149468 6.839300 3.765731 3.583538 3.410383 2.434494 0.965003 1.567367 3.732837 0.000000 5.376423 5.659276 6.512695 5.603211 4.168840 3.441145 3.904515 7.391777 0.965381 4.718373 3.929276 3.369491 2.746961 3.175105 4.838823 3.378261 0.000000 5.063696 5.491776 6.226739 5.063865 3.957484 3.393224 3.526104 6.933191 1.547237 4.052860 3.340051 2.618466 1.771923 2.297185 4.165049 2.410504 0.983051 0.000000 3.684512 4.900066 2.828135 3.495025 4.263461 5.294360 4.064650 0.971660 7.926401 5.170732 4.292734 5.024262 6.499746 6.302945 3.603078 7.044984 7.919169 7.388252 0.000000 4.256819 5.472355 3.246252 4.289894 4.644752 5.682813 4.432850 1.536406 8.180020 5.971952 4.606725 5.442907 7.043894 6.947120 3.977270 7.605413 8.277249 7.806772 0.965611 0.000000 3.646021 3.827553 4.958526 2.857674 3.749019 3.589428 3.662343 5.633612 5.080190 0.970586 4.008307 3.417160 2.709791 1.726194 4.166172 3.181710 4.354397 3.682255 6.109350 6.892228 0.000000 3.563471 3.408916 4.948995 3.095811 3.660357 3.291761 3.814267 5.924407 4.999628 1.528432 4.436142 3.909842 3.204585 2.281377 4.733209 3.795773 4.200883 3.721990 6.522214 7.274334 0.977669 0.000000 3.469645 3.299141 4.599927 4.193765 2.527107 1.487926 3.012897 6.002423 3.190103 3.910739 4.035189 3.902065 3.937285 3.743682 4.824301 4.862796 2.738605 3.029612 6.776851 7.167981 3.884544 3.328844 0.000000 4.079664 4.116435 5.235537 4.600421 2.969862 2.018235 3.133713 6.440322 2.265118 4.042600 3.815958 3.519326 3.334407 3.328739 4.689130 4.213243 1.752749 2.137366 7.127078 7.509183 3.869367 3.444175 0.987289 0.000000 3.501470 3.060037 4.763702 4.053849 2.927122 1.965401 3.468828 6.222368 3.812306 3.521976 4.507749 4.257392 4.012086 3.600494 5.195959 4.887458 3.157678 3.323949 7.012402 7.509781 3.382906 2.653429 0.978908 1.571876 0.000000 3.690833 2.883095 5.008024 3.851058 3.820223 3.180416 4.394526 6.444548 5.356770 3.044634 5.424568 5.090359 4.603512 3.846860 5.871404 5.333074 4.562578 4.474298 7.224801 7.891623 2.816192 1.857979 2.770584 3.272258 1.825829 0.000000 3.039131 2.029605 4.257436 3.332731 3.459493 3.001827 4.174111 5.775973 5.810057 3.003780 5.356686 5.181611 5.003159 4.236797 5.714967 5.782538 5.110090 4.994640 6.600264 7.263023 3.079312 2.253269 2.962929 3.655502 2.172449 0.969873 0.000000 4.539302 3.566351 5.797054 4.690412 4.746202 4.080524 5.354874 7.281081 6.060267 3.841800 6.383722 6.019967 5.401752 4.628436 6.826873 6.067297 5.225313 5.207411 8.074485 8.756319 3.520496 2.555607 3.503274 3.991491 2.533812 0.965523 1.547535 0.000000 4.217367 5.563487 4.259120 3.502965 4.209943 5.042682 3.437088 3.125683 6.511522 4.234680 2.735306 3.171595 4.536628 4.569127 1.748251 4.823712 6.517106 5.772252 2.763140 3.237955 4.946201 5.651874 6.334779 6.307066 6.580683 6.918889 6.633981 7.835551 0.000000 4.283800 5.525280 4.492928 3.285934 4.468895 5.231273 3.764427 3.473728 6.763615 3.780909 3.159885 3.350246 4.393970 4.278699 2.229804 4.591241 6.640952 5.824924 3.159308 3.823114 4.469318 5.256958 6.456031 6.431745 6.562825 6.665325 6.409296 7.538334 0.965459 0.000000 3.837286 5.193414 3.596141 3.260143 4.045525 4.988913 3.455212 2.220452 6.948360 4.412928 3.128071 3.725848 5.171670 5.102377 2.222503 5.574961 6.948706 6.280236 1.779767 2.309621 5.241990 5.848182 6.387780 6.504803 6.633366 6.926907 6.511338 7.832647 0.984054 1.545475 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9024,-1.3595,-.2424;-.1613,-2.5403,-.0784;-2.1632,-1.658,-.8038;-1.1038,-.7305,1.0068;-.1687,-.4572,-1.1623;.8533,-.6221,-1.2557;-.3254,.5635,-1.0133;-3.5939,-.5329,-.4233;3.1371,2.1921,-2.0573;.4346,-.0835,1.9313;-.4827,2.0169,-.8102;.26,2.267,-.2166;1.7313,2.3902,.7827;1.6484,1.5936,1.3643;-1.3082,2.1495,-.2841;1.8893,3.1423,1.3663;3.4045,1.6871,-1.2793;2.8468,2.0305,-.5462;-4.2792,.1134,-.1849;-4.75,.2926,-1.0087;1.3364,.1279,2.2211;1.8651,-.6189,1.8767;2.319,-.8236,-1.4147;2.7465,.0657,-1.3816;2.5809,-1.2825,-.5906;2.4774,-2.1465,1.0145;1.6427,-2.6117,.849;3.0869,-2.8056,1.3701;-2.8013,2.3081,.6114;-2.5902,2.151,1.5403;-3.3505,1.5368,.3432; 0.5634531 0.3709160 0.2909481 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= 394 RedAO= T EigKep= 1.37D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04101294291 -1013.04101294 1 1.009740928114e+03 -4.563856362196e+03 1.459612844162e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.37D+01 9.24D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.05D+00 1.46D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.05D-02 2.05D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 7.35D-05 1.11D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.34D-07 3.23D-05. 67 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.75D-10 8.22D-07. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.55D-13 3.57D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.75D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 542 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.790 -0.510 118.439 -0.474 0.514 110.160 110.903 -1.028 110.790 0.873 0.699 104.436 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10367.200S Fri Sep 30 01:24:00 2022 -24.65612 -24.65554 -24.65514 -19.15871 -19.14276 -19.13242 -19.13161 -19.12688 -19.12536 -19.12493 -19.12473 -19.12406 -6.87413 -1.21282 -1.16960 -1.16741 -1.06006 -1.03338 -1.02706 -1.02401 -1.01949 -1.01360 -1.00741 -1.00331 -1.00087 -0.59785 -0.57805 -0.55692 -0.54660 -0.54447 -0.54152 -0.53500 -0.53425 -0.53174 -0.53060 -0.52460 -0.51303 -0.50390 -0.44201 -0.43900 -0.43405 -0.43056 -0.42807 -0.41802 -0.41058 -0.40399 -0.40263 -0.39549 -0.39389 -0.38420 -0.38064 -0.37520 -0.36841 -0.33855 -0.33437 -0.33009 -0.32991 -0.32932 -0.32482 -0.32332 -0.32208 -0.00497 0.01461 0.02352 0.03271 0.05438 0.06289 0.06918 0.08122 0.09234 0.10107 0.10998 0.11326 0.12455 0.12752 0.13217 0.13630 0.14677 0.15089 0.15576 0.15993 0.16233 0.16452 0.17151 0.17674 0.18952 0.19261 0.19432 0.19920 0.20372 0.20632 0.21088 0.21740 0.22494 0.22838 0.23254 0.23906 0.24444 0.24863 0.25017 0.25645 0.25766 0.26469 0.26713 0.27598 0.27948 0.28726 0.28867 0.29298 0.29517 0.29758 0.29994 0.30650 0.31629 0.32025 0.32809 0.33054 0.34184 0.35304 0.36028 0.36341 0.38013 0.38349 0.40232 0.41256 0.43117 0.43571 0.44924 0.45825 0.48070 0.48274 0.49335 0.50090 0.51400 0.52162 0.52476 0.53219 0.53757 0.54887 0.55959 0.56907 0.57812 0.58602 0.59558 0.59794 0.60194 0.61355 0.62001 0.63217 0.65378 0.66125 0.67338 0.68044 0.69867 0.71122 0.72256 0.78410 0.92560 0.93907 0.94891 0.96431 0.96569 0.97323 0.98498 0.99232 0.99720 1.00646 1.00972 1.02466 1.02937 1.04226 1.05853 1.06261 1.06738 1.07028 1.08464 1.09106 1.09714 1.11030 1.11201 1.11491 1.12288 1.13454 1.14274 1.15543 1.18543 1.22840 1.23595 1.25559 1.26811 1.28120 1.28999 1.29712 1.30605 1.31694 1.31960 1.33181 1.33658 1.34506 1.35296 1.35888 1.36582 1.36972 1.38488 1.39179 1.39607 1.41094 1.41364 1.41749 1.42865 1.43628 1.44345 1.45828 1.46516 1.48172 1.49293 1.50667 1.51483 1.53524 1.54542 1.56649 1.57750 1.58608 1.59791 1.61258 1.62819 1.63255 1.65053 1.65899 1.67498 1.68788 1.69407 1.71284 1.73009 1.74066 1.74708 1.77106 1.79674 1.82208 1.84427 1.86374 1.88814 1.99378 1.99759 2.02168 2.02636 2.03130 2.04213 2.05108 2.10287 2.13947 2.17395 2.18923 2.22114 2.22840 2.25393 2.27870 2.31096 2.32229 2.33503 2.33675 2.36481 2.37795 2.41140 2.43518 2.44978 2.47606 2.52645 2.57487 2.59063 2.61957 2.62603 2.66211 2.69433 2.70051 2.70714 2.72680 2.74311 2.75826 2.79184 2.82174 2.84568 2.87085 2.89925 2.93577 3.07597 3.08185 3.08749 3.08891 3.09930 3.10748 3.12037 3.12567 3.12806 3.15334 3.15552 3.16959 3.17491 3.18124 3.19367 3.21415 3.23848 3.27884 3.29877 3.30281 3.30615 3.32004 3.32754 3.33275 3.33737 3.36964 3.48392 3.62500 3.66693 3.68654 3.69312 3.69985 3.71584 3.72218 3.75011 3.77404 3.79334 3.81284 3.81731 3.82054 3.82886 3.84936 3.88025 3.89498 3.89759 3.91289 3.91378 3.92808 3.93396 3.94100 3.94490 3.95335 3.95884 3.97124 4.08670 4.22942 4.24466 4.37108 4.64877 4.65001 4.97797 4.99647 5.00524 5.00994 5.01496 5.03640 5.04555 5.08369 5.11421 5.36986 5.38126 5.39925 5.40643 5.41809 5.42628 5.46341 5.47563 5.59432 5.62488 5.63529 5.65404 5.66304 5.66963 5.68202 5.72367 5.74334 5.81118 6.32006 6.33446 6.38885 6.41349 6.43365 6.45666 6.51704 6.62313 6.66265 14.55304 49.87786 49.88165 49.89523 49.91068 49.91351 49.92475 49.93353 49.95739 49.98336 66.82389 66.84523 66.85492 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F 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 1.029533 -0.460036 -0.395871 -0.419773 -0.949570 0.578251 0.574936 0.338764 0.307045 0.280243 -0.861628 0.422335 -0.744490 0.391002 0.461115 0.351286 -0.715721 0.403627 -0.683195 0.322624 -0.638790 0.370209 -0.792460 0.440451 0.382078 -0.687550 0.320994 0.373901 -0.708490 0.295373 0.413809 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 1.029533 -0.460036 -0.395871 -0.419773 0.203617 0.021821 -0.002203 -0.005050 -0.021806 0.011663 0.030068 0.007344 0.000692 -0.00000 1.65216766e+00 8.15001004e-01 9.22223689e-01 1.18789633e+02 -5.10302287e-01 1.18439206e+02 -4.73539749e-01 5.13614982e-01 1.10160121e+02 -11.3036 -0.0011 0.0007 0.0011 10.7186 13.9470 25.9884 32.5053 44.3066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5580 32.1242 43.9527 56.4536 60.4458 62.5069 68.5900 77.5973 86.3171 96.9162 103.5909 107.6468 138.4185 147.3473 158.7349 170.5576 189.3360 200.0075 207.2829 220.3402 228.9597 237.5250 240.7247 256.5292 267.2606 274.2054 279.1076 286.2193 296.0547 315.2218 326.0193 351.5456 379.0715 403.2941 409.9618 434.2188 467.2199 480.6414 497.4361 501.5161 506.5576 516.7324 520.0605 605.5131 628.0281 641.0775 688.8750 734.2787 747.2344 758.7532 771.7235 822.6236 860.2416 862.6310 959.6513 980.1584 1008.8397 1047.5050 1157.0554 1356.6819 1579.3201 1596.8480 1611.4881 1619.8251 1629.1204 1640.1231 1651.5303 1658.4689 1757.0794 2229.9599 2447.4781 3276.9692 3327.2427 3339.6833 3420.6277 3427.7067 3464.6645 3526.0980 3561.9986 3688.8738 3722.6940 3730.2066 3826.4417 3826.8511 3831.5089 3832.2460 3841.9844 6.3219 5.1624 5.7258 5.4177 6.4706 6.7209 8.9305 7.0544 7.2822 4.9184 5.2917 7.4541 1.7574 5.3906 7.0968 3.9077 5.1460 2.1739 3.6048 4.4609 3.7706 1.2807 2.4348 2.7270 5.0330 3.4450 2.2804 2.0814 1.1128 1.2006 1.1093 10.4053 5.3231 1.0676 1.1556 1.0955 1.0885 1.2602 2.6545 3.9622 5.3636 1.5697 1.0505 1.0464 1.0743 1.0511 1.0560 1.9465 1.6510 1.0788 1.1151 1.0674 1.0636 1.0330 8.7460 8.5168 5.9500 1.0867 1.1052 1.0913 1.0807 1.0763 1.0793 1.0717 1.0722 1.0650 1.0740 1.0648 1.0594 1.1579 1.0594 1.0670 1.0665 1.0664 1.0612 1.0703 1.0663 1.0690 1.0614 1.0552 1.0630 1.0559 1.0669 1.0666 1.0670 1.0728 1.0776 0.0024 0.0031 0.0065 0.0102 0.0139 0.0155 0.0248 0.0250 0.0320 0.0272 0.0335 0.0509 0.0198 0.0690 0.1054 0.0670 0.1087 0.0512 0.0913 0.1276 0.1165 0.0426 0.0831 0.1057 0.2118 0.1526 0.1047 0.1005 0.0575 0.0703 0.0695 0.7577 0.4507 0.1023 0.1144 0.1217 0.1400 0.1715 0.3870 0.5872 0.8109 0.2469 0.1674 0.2260 0.2497 0.2545 0.2952 0.6183 0.5431 0.3659 0.3913 0.4256 0.4637 0.4529 4.7455 4.8208 3.5679 0.7025 0.8718 1.1835 1.5882 1.6169 1.6514 1.6567 1.6766 1.6879 1.7259 1.7256 1.9271 3.3926 3.7389 6.7507 6.9564 7.0080 7.3154 7.4092 7.5412 7.8311 7.9344 8.4602 8.6794 8.6567 9.2036 9.2031 9.2289 9.2830 9.3715 2.5304 5.0045 4.0363 3.0004 4.3429 8.3804 2.1477 4.9209 7.7922 21.5692 11.2584 6.7033 85.6680 34.3912 17.0156 119.6827 2.6349 11.5979 38.1803 109.3442 95.2733 248.1394 16.2752 234.2217 22.6450 56.9164 158.7797 62.9352 182.3578 53.5072 127.3322 22.8716 141.2555 99.2474 83.9099 264.0571 106.9257 118.6672 97.5013 26.8386 179.2538 29.6113 28.5428 142.0273 407.1540 235.7163 170.7895 80.6425 183.0612 279.0009 219.5247 186.0263 122.9326 136.9852 667.9620 547.9290 612.7329 108.4074 497.3412 16.8768 149.7780 159.3209 142.0453 126.5560 99.4507 80.3871 101.0943 105.6969 192.4498 4257.8438 2364.9998 1278.3802 1327.2049 1403.5175 1312.9721 953.8892 647.5136 880.3463 668.2068 440.1437 135.6607 442.6374 129.4873 159.5793 132.0178 173.7286 226.8951 -0.01 -0.00 -0.11 -0.04 -0.02 -0.12 0.01 0.05 -0.17 -0.05 -0.04 -0.09 0.05 0.02 -0.05 0.05 0.01 0.01 0.03 0.01 -0.04 -0.02 -0.05 0.12 0.19 -0.10 -0.04 -0.13 0.13 -0.09 -0.03 0.01 -0.02 0.01 0.04 -0.07 0.04 0.06 -0.13 -0.02 0.09 -0.09 0.01 -0.04 0.05 0.03 0.08 -0.16 0.14 -0.07 -0.00 0.11 -0.02 -0.05 -0.01 -0.09 0.25 -0.11 -0.05 0.32 -0.14 0.14 -0.05 -0.13 0.12 0.03 0.05 -0.03 0.09 0.09 -0.05 0.06 0.00 -0.00 0.13 -0.10 0.07 0.16 -0.08 0.04 0.15 -0.12 0.13 0.30 0.08 -0.11 0.19 0.17 -0.15 0.16 0.05 -0.10 0.21 0.01 0.02 -0.03 -0.00 0.01 -0.02 0.01 0.03 -0.03 0.02 0.03 -0.03 0.03 -0.00 -0.04 0.03 -0.00 -0.02 0.02 -0.00 -0.06 -0.01 -0.07 0.24 0.04 0.03 0.11 0.02 -0.07 0.00 0.03 0.00 -0.09 -0.01 -0.02 -0.03 -0.07 -0.03 0.06 -0.04 -0.04 0.04 -0.01 0.03 -0.16 -0.09 -0.04 0.08 0.01 0.01 0.11 -0.02 0.00 0.10 -0.01 -0.10 0.34 -0.23 -0.25 0.43 0.01 -0.07 0.02 0.02 -0.06 0.00 0.03 0.01 0.00 0.02 0.01 0.04 0.02 -0.01 -0.01 0.01 -0.06 -0.04 -0.00 -0.04 -0.05 0.00 -0.09 -0.10 -0.07 0.16 -0.27 -0.09 0.42 -0.22 -0.04 0.07 -0.07 -0.01 0.04 0.04 0.00 0.05 0.03 -0.02 0.04 0.07 0.02 0.04 0.05 -0.03 0.05 0.03 -0.03 0.07 0.02 -0.07 0.04 0.00 -0.08 -0.04 -0.02 0.59 -0.03 0.16 0.10 0.00 -0.03 -0.13 0.04 -0.01 -0.12 0.05 -0.03 -0.04 0.03 -0.14 0.01 0.02 -0.14 -0.12 0.00 0.02 -0.02 0.02 -0.13 0.32 -0.11 0.20 0.20 -0.05 0.08 -0.12 -0.07 -0.06 -0.07 -0.07 -0.09 0.12 0.01 -0.11 0.09 -0.01 -0.12 -0.03 0.05 -0.01 0.06 -0.00 0.04 -0.03 -0.03 -0.04 0.02 -0.08 -0.09 -0.00 -0.04 -0.07 0.03 -0.12 -0.17 -0.14 -0.07 0.02 -0.15 -0.10 0.01 -0.14 -0.07 -0.01 -0.00 0.07 0.02 0.01 0.08 0.06 0.05 0.04 -0.09 -0.11 0.05 0.01 0.05 0.09 0.09 0.04 0.04 0.05 0.08 0.09 0.14 -0.06 -0.12 -0.03 -0.14 -0.07 -0.15 -0.03 0.05 -0.03 0.06 0.08 0.21 0.04 0.09 0.23 0.23 -0.03 0.03 0.17 -0.05 -0.01 0.02 0.04 0.16 0.44 -0.10 0.06 -0.01 -0.04 -0.18 0.07 -0.05 -0.11 -0.09 -0.17 -0.01 -0.15 -0.22 0.01 -0.01 -0.02 -0.04 -0.06 -0.06 -0.04 0.01 -0.05 -0.01 0.03 -0.05 -0.06 0.03 -0.03 -0.01 -0.00 -0.03 0.01 0.00 -0.03 -0.00 -0.03 0.00 0.12 -0.17 -0.06 -0.10 -0.32 0.05 -0.05 -0.12 -0.09 -0.10 -0.01 0.01 -0.01 0.07 0.07 0.06 0.00 -0.12 0.03 -0.04 0.08 -0.05 -0.09 0.01 -0.08 -0.10 -0.02 -0.18 -0.03 0.01 -0.03 0.03 -0.07 0.01 0.29 0.06 0.17 -0.13 0.03 0.09 0.05 -0.00 0.03 0.06 -0.06 0.05 0.05 -0.10 0.06 -0.04 -0.04 0.14 0.05 0.01 0.03 0.06 -0.05 -0.01 0.09 -0.16 0.10 0.09 -0.18 0.11 0.05 -0.05 0.02 0.03 -0.06 0.03 -0.15 0.03 0.19 -0.10 0.10 0.11 -0.10 -0.04 -0.27 -0.08 -0.05 -0.24 -0.09 -0.03 -0.27 0.02 0.28 -0.09 0.03 0.23 -0.02 0.05 0.33 -0.04 0.03 -0.02 0.00 0.02 -0.01 0.01 0.05 -0.03 0.00 -0.02 -0.12 0.00 0.05 -0.10 -0.10 -0.00 -0.14 -0.03 -0.06 -0.23 0.05 -0.06 -0.01 0.08 -0.06 0.03 0.05 -0.09 -0.02 0.15 0.15 0.07 0.01 0.18 0.02 -0.02 -0.06 0.02 -0.06 -0.07 -0.03 0.17 -0.04 0.00 0.11 0.08 0.04 -0.06 0.03 0.04 -0.07 -0.06 0.07 0.16 0.09 0.03 -0.05 0.12 -0.00 -0.01 0.11 0.02 -0.03 0.18 0.10 0.00 0.14 0.05 0.01 -0.06 0.05 -0.10 -0.05 0.05 -0.08 -0.05 0.06 0.01 -0.02 0.04 -0.01 -0.02 0.05 0.00 0.02 0.07 0.01 0.06 -0.01 0.03 0.05 0.15 0.13 -0.14 0.30 -0.03 -0.30 0.48 0.03 -0.03 0.21 -0.00 0.06 0.00 -0.05 0.01 -0.06 -0.29 -0.05 0.14 0.12 0.30 -0.11 0.05 -0.01 0.03 -0.08 -0.01 0.03 -0.08 -0.02 0.03 -0.03 -0.09 0.04 0.02 -0.04 -0.07 -0.07 0.14 0.06 0.24 -0.04 -0.00 0.07 -0.04 -0.04 0.09 0.04 -0.08 -0.03 0.07 0.01 0.09 -0.05 -0.02 0.04 0.08 0.00 -0.14 -0.00 -0.07 -0.08 0.01 -0.09 -0.06 -0.16 -0.00 -0.05 -0.09 -0.04 -0.09 0.11 0.10 0.31 0.14 0.11 0.33 -0.01 -0.05 0.00 0.01 -0.06 -0.04 -0.08 0.01 0.06 -0.11 0.11 0.12 -0.14 0.17 0.07 -0.11 -0.01 -0.10 -0.14 -0.01 -0.09 -0.23 0.05 -0.06 -0.15 0.00 -0.08 -0.03 -0.05 0.01 -0.08 -0.10 -0.04 -0.05 0.02 0.03 0.03 -0.08 0.03 -0.00 -0.06 0.03 -0.01 -0.10 -0.04 0.09 -0.05 0.08 -0.07 -0.04 0.01 0.03 -0.03 0.15 0.06 0.18 -0.11 0.16 -0.04 0.08 0.12 0.06 0.09 0.07 0.35 0.16 0.09 0.31 0.10 0.13 -0.04 0.02 0.07 0.32 0.20 -0.09 -0.08 0.16 -0.02 0.07 0.15 -0.07 -0.03 -0.00 -0.07 -0.05 -0.01 0.08 0.17 -0.16 0.04 0.16 -0.18 -0.02 -0.08 -0.12 -0.08 -0.05 -0.02 -0.03 -0.11 -0.14 -0.08 0.04 -0.08 -0.09 0.04 -0.01 -0.11 0.08 0.04 0.07 -0.09 -0.10 0.02 -0.06 -0.08 0.03 -0.06 -0.09 -0.07 -0.06 0.06 -0.11 -0.09 0.03 -0.09 -0.01 0.06 -0.05 -0.08 0.07 -0.05 -0.06 0.07 -0.05 0.01 0.07 -0.03 -0.04 0.03 -0.13 -0.04 0.03 0.15 0.31 -0.04 -0.07 0.01 0.07 0.14 -0.07 -0.05 0.14 -0.10 -0.04 0.15 -0.10 -0.03 0.07 -0.08 -0.01 0.13 -0.03 -0.06 -0.02 -0.07 -0.02 0.22 0.27 -0.09 0.21 0.17 -0.05 -0.11 -0.02 0.01 -0.11 -0.03 0.01 -0.07 -0.01 0.06 -0.09 -0.02 0.04 0.02 0.25 0.03 0.02 0.24 -0.01 0.05 0.24 0.02 -0.10 0.07 -0.08 -0.09 0.08 -0.17 -0.11 0.03 -0.14 0.14 -0.11 -0.13 0.12 -0.10 -0.13 0.06 -0.07 -0.11 -0.00 -0.02 0.03 -0.12 -0.08 0.01 -0.01 0.17 -0.06 -0.03 -0.07 0.06 0.12 -0.02 0.12 0.10 -0.06 0.08 0.08 -0.02 0.06 -0.12 0.11 0.00 0.03 0.01 0.03 -0.05 -0.08 0.02 -0.03 -0.03 -0.02 -0.04 0.00 -0.02 -0.07 -0.07 -0.02 -0.09 -0.07 -0.02 -0.04 -0.04 -0.03 -0.04 -0.07 -0.02 -0.00 -0.03 0.01 -0.04 -0.06 0.01 -0.14 0.08 -0.00 -0.11 0.10 -0.01 -0.05 -0.05 -0.02 -0.02 0.00 -0.10 0.12 -0.07 -0.10 0.08 -0.05 -0.09 0.18 -0.06 -0.11 0.24 0.15 -0.03 0.32 -0.04 0.14 0.29 0.43 0.39 -0.02 0.01 -0.00 -0.01 -0.02 -0.01 -0.08 0.05 0.00 -0.07 -0.02 -0.07 -0.01 0.03 -0.07 -0.11 -0.07 0.05 0.02 0.06 -0.09 -0.15 -0.03 -0.17 -0.13 -0.01 -0.05 -0.09 -0.04 -0.09 -0.14 0.00 0.03 -0.00 -0.01 0.02 0.05 -0.06 -0.17 0.06 -0.01 0.04 0.07 -0.06 0.05 0.11 0.01 0.06 0.08 -0.02 0.02 0.06 -0.00 0.03 0.06 -0.02 0.10 0.01 -0.00 0.02 0.06 0.03 0.04 -0.12 0.03 0.01 -0.10 0.03 0.00 0.02 -0.04 -0.09 0.08 -0.02 -0.03 -0.12 0.04 0.16 -0.10 0.04 0.11 -0.09 0.07 0.17 0.28 0.02 0.13 0.36 -0.16 0.27 0.44 0.19 0.17 0.02 -0.02 -0.03 -0.01 -0.02 -0.02 -0.02 0.00 -0.03 -0.01 0.03 0.06 0.10 0.07 -0.14 0.01 -0.00 0.03 -0.06 -0.20 0.16 -0.07 0.18 0.18 -0.06 0.15 0.11 -0.07 0.18 0.08 0.03 -0.08 -0.01 -0.02 -0.10 0.01 -0.06 -0.11 0.05 0.05 0.29 -0.20 0.03 0.24 -0.16 -0.03 -0.02 -0.01 -0.08 -0.04 -0.05 0.04 0.26 -0.20 0.17 -0.09 0.02 -0.06 -0.12 0.01 -0.05 -0.09 0.01 0.05 -0.06 -0.00 0.03 -0.08 0.01 -0.05 -0.04 -0.02 -0.03 -0.02 -0.02 -0.17 0.00 0.05 -0.10 -0.03 0.01 -0.12 -0.01 0.03 0.07 -0.00 0.03 0.09 -0.06 0.05 0.12 0.04 0.01 0.14 -0.09 -0.10 0.27 -0.16 -0.14 0.14 -0.09 -0.10 0.02 0.01 0.01 0.05 0.03 -0.02 0.00 -0.01 0.06 0.04 0.01 0.01 -0.02 0.02 -0.02 -0.04 0.02 -0.03 -0.01 0.03 -0.01 -0.01 0.00 0.03 0.00 0.06 0.03 -0.04 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.02 -0.06 0.01 -0.00 -0.10 -0.04 -0.00 -0.01 -0.00 0.01 -0.10 0.06 -0.00 0.04 0.02 -0.02 0.00 0.02 -0.01 0.01 0.00 0.01 0.00 -0.01 0.02 -0.06 -0.11 -0.10 -0.12 -0.19 0.02 0.01 -0.06 0.01 0.01 -0.03 0.05 -0.01 -0.09 -0.09 0.01 0.06 -0.05 -0.07 0.08 -0.25 0.28 0.83 0.01 -0.01 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.09 0.02 -0.01 -0.18 -0.03 0.00 -0.08 0.07 -0.09 -0.08 0.02 -0.02 -0.04 -0.01 0.00 -0.04 -0.01 0.02 -0.04 -0.01 -0.01 0.28 -0.10 -0.13 0.04 0.03 0.02 0.23 0.10 0.25 -0.02 0.01 -0.02 -0.02 -0.02 -0.01 -0.01 -0.02 -0.01 0.11 -0.01 0.02 -0.02 0.02 -0.01 -0.01 0.00 -0.04 -0.00 0.00 0.01 -0.01 0.01 0.01 0.27 -0.14 -0.03 0.15 -0.15 0.03 0.31 -0.02 0.10 0.15 -0.07 -0.05 -0.06 0.03 0.02 -0.05 0.03 0.01 -0.02 0.03 -0.00 0.01 0.08 0.02 0.05 -0.04 0.16 -0.02 0.31 0.49 -0.02 -0.03 -0.01 -0.01 -0.01 -0.00 0.08 -0.10 -0.02 -0.03 -0.06 -0.02 0.12 0.02 0.04 0.07 -0.20 -0.16 -0.18 -0.09 -0.05 -0.01 0.01 0.03 -0.03 0.01 0.00 -0.02 -0.00 0.01 -0.36 0.07 0.04 0.04 0.03 -0.00 0.25 0.09 0.29 0.01 0.05 -0.06 0.00 0.04 -0.05 -0.01 0.04 -0.00 0.12 0.06 0.03 0.01 0.06 -0.07 0.01 0.07 -0.04 0.01 0.01 0.00 -0.00 0.02 -0.01 -0.29 0.14 0.04 -0.27 0.17 0.04 0.31 -0.00 0.15 0.18 -0.05 0.05 0.02 -0.01 -0.05 0.01 -0.01 -0.04 0.04 -0.01 -0.07 -0.04 0.01 0.05 -0.08 0.09 0.01 -0.17 -0.01 0.25 0.03 0.06 0.03 0.10 -0.02 0.00 -0.05 0.13 0.04 -0.03 0.05 -0.00 0.03 0.09 -0.05 -0.03 0.02 -0.00 -0.06 -0.01 0.03 -0.08 0.10 0.02 -0.16 0.04 -0.02 -0.03 0.18 0.11 0.01 -0.00 -0.01 0.09 0.02 -0.09 0.02 -0.03 0.02 0.03 -0.12 0.17 0.05 -0.12 0.18 -0.15 0.03 -0.04 -0.08 0.07 0.02 0.01 -0.11 0.15 -0.69 0.17 -0.08 0.08 0.06 -0.06 0.05 0.07 -0.10 0.04 0.03 0.01 -0.01 0.01 0.04 0.00 0.01 0.03 0.04 0.02 0.07 0.04 -0.09 -0.09 0.05 -0.11 -0.08 0.02 -0.08 -0.08 0.06 -0.08 0.08 0.03 -0.00 0.04 0.02 -0.18 -0.02 0.11 -0.07 -0.10 -0.03 0.03 -0.05 0.07 -0.06 -0.08 -0.03 -0.03 0.02 -0.04 -0.03 -0.02 -0.05 -0.02 0.05 0.01 0.00 -0.00 -0.03 -0.03 -0.02 -0.06 -0.05 -0.06 -0.01 -0.05 -0.07 0.05 -0.05 -0.00 0.12 0.12 -0.09 -0.09 -0.00 0.07 -0.00 0.12 -0.15 -0.01 0.12 -0.15 0.05 0.20 0.10 0.00 0.21 0.09 0.02 0.12 -0.13 -0.07 0.20 0.13 0.14 0.11 -0.10 0.17 0.11 -0.09 0.01 -0.08 -0.03 0.06 -0.08 -0.05 -0.10 -0.06 0.15 -0.11 -0.04 0.09 0.04 -0.09 -0.14 0.05 -0.10 -0.12 0.08 -0.11 -0.18 0.08 -0.17 0.05 0.08 -0.19 0.09 -0.05 -0.05 0.49 -0.10 0.07 0.10 0.03 -0.02 0.05 -0.04 0.04 0.07 -0.02 -0.00 0.00 -0.01 0.01 -0.01 -0.02 -0.00 0.00 -0.02 -0.01 0.00 -0.02 0.01 -0.00 -0.06 -0.00 -0.04 -0.03 0.02 0.00 0.01 0.03 -0.00 -0.00 0.18 0.13 0.02 -0.01 -0.04 -0.11 -0.02 -0.01 -0.13 0.07 -0.05 0.06 -0.02 -0.02 0.06 -0.04 -0.04 -0.12 -0.05 -0.01 0.79 -0.16 -0.04 -0.04 0.08 0.08 -0.10 -0.04 0.10 0.05 0.06 0.02 0.01 0.06 0.05 0.00 0.04 -0.01 0.04 0.02 0.10 0.05 -0.02 -0.11 0.02 -0.01 -0.08 0.04 -0.01 -0.10 0.03 -0.05 0.11 -0.01 0.07 -0.00 0.01 -0.23 -0.20 0.01 -0.06 -0.05 0.02 -0.05 -0.05 -0.00 -0.06 -0.04 -0.03 -0.01 0.01 -0.03 -0.01 -0.01 -0.02 0.00 0.01 -0.01 -0.01 0.01 -0.02 0.00 0.01 -0.05 -0.03 -0.04 0.03 0.01 -0.00 0.02 -0.08 -0.02 0.01 0.16 0.08 0.08 -0.09 -0.13 0.14 0.06 -0.04 0.15 -0.03 0.01 -0.03 -0.12 0.00 -0.03 -0.16 -0.03 0.15 0.11 -0.05 -0.29 -0.10 0.05 0.00 0.09 0.04 -0.01 0.02 0.06 -0.05 -0.14 -0.05 0.01 -0.15 -0.09 0.05 0.04 -0.14 0.15 0.02 0.05 0.03 -0.08 -0.08 -0.00 -0.07 -0.08 -0.04 -0.02 -0.02 -0.02 0.07 0.16 -0.06 0.18 0.02 0.10 -0.23 -0.60 -0.03 0.13 0.11 0.04 0.06 0.08 0.02 0.11 0.09 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.00 -0.02 0.02 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.03 0.00 -0.01 -0.02 -0.03 0.00 0.07 0.01 -0.01 -0.06 -0.13 0.06 -0.16 -0.08 -0.09 0.05 -0.04 -0.13 0.07 -0.01 -0.03 0.06 0.17 -0.01 -0.05 0.02 -0.12 -0.01 -0.05 -0.01 -0.07 0.34 0.14 0.05 -0.11 0.15 0.03 -0.11 0.07 0.12 0.05 -0.01 0.12 0.09 0.05 -0.14 -0.09 0.07 -0.14 -0.06 0.03 -0.16 0.06 0.06 -0.19 0.00 -0.10 -0.07 0.17 -0.10 0.19 0.02 -0.05 0.11 0.02 0.15 0.14 -0.52 -0.06 -0.11 -0.05 -0.01 -0.15 -0.07 -0.06 -0.11 -0.06 0.04 -0.01 -0.00 -0.02 -0.05 0.06 0.04 0.05 -0.05 0.04 -0.01 -0.00 0.05 -0.03 0.01 0.09 0.03 -0.03 0.00 -0.06 -0.01 0.01 0.07 -0.05 0.38 0.16 -0.02 0.04 -0.14 -0.12 -0.01 -0.00 -0.01 -0.01 -0.03 -0.00 0.01 0.04 0.06 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.40 0.07 0.14 -0.02 -0.15 -0.07 0.08 0.02 -0.08 0.02 0.06 0.02 -0.10 0.02 0.08 -0.00 -0.08 -0.04 0.07 -0.09 0.11 -0.09 0.22 -0.12 -0.11 0.25 -0.17 0.03 0.23 -0.17 0.01 -0.01 0.21 -0.04 0.17 -0.07 -0.10 -0.29 -0.13 -0.04 -0.05 -0.01 -0.04 -0.08 -0.02 -0.04 -0.04 -0.04 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.01 0.01 -0.12 0.31 0.05 0.01 -0.02 0.01 -0.03 -0.01 -0.04 -0.03 0.00 -0.04 0.01 -0.02 -0.01 0.03 0.02 0.00 0.02 -0.01 -0.03 -0.03 0.01 0.14 -0.01 0.03 0.01 -0.02 -0.02 0.00 -0.01 -0.03 -0.05 -0.07 0.01 0.70 0.35 -0.33 0.00 -0.04 0.00 0.01 -0.04 0.01 -0.00 0.02 -0.00 0.00 0.02 -0.02 0.00 0.03 0.01 -0.01 0.02 0.02 -0.00 0.02 -0.02 0.01 -0.01 -0.05 0.05 0.02 -0.02 0.02 0.29 0.04 0.08 -0.06 0.16 0.01 0.02 0.00 0.01 0.02 -0.01 0.00 0.03 0.00 0.01 0.00 0.01 -0.01 0.02 0.01 -0.02 0.02 0.01 -0.03 0.04 0.03 0.00 0.00 -0.23 0.10 0.00 -0.04 0.00 -0.07 -0.02 -0.08 -0.10 0.02 -0.09 0.02 -0.03 -0.04 0.08 0.03 0.01 0.04 -0.02 -0.09 -0.05 0.02 0.45 -0.04 0.05 0.02 -0.03 -0.04 -0.01 -0.02 -0.06 -0.04 -0.11 -0.07 -0.51 -0.45 0.13 -0.00 -0.09 0.00 -0.00 -0.09 0.00 0.00 0.02 0.01 0.01 0.01 -0.02 -0.01 0.05 0.03 -0.02 0.04 0.02 -0.00 0.03 -0.03 0.01 0.02 -0.08 0.14 0.12 0.02 0.22 -0.05 -0.02 0.06 0.22 -0.04 -0.02 0.03 0.01 0.04 0.07 -0.03 -0.02 0.03 0.01 -0.05 -0.02 0.04 -0.03 0.03 0.01 -0.05 0.04 0.02 -0.08 0.06 -0.05 0.02 -0.00 -0.02 -0.36 -0.26 0.01 0.01 -0.00 -0.02 -0.12 -0.11 -0.10 -0.06 -0.15 -0.16 0.21 -0.01 0.04 0.08 0.01 0.05 -0.08 -0.08 -0.03 -0.71 0.14 0.09 -0.04 -0.03 0.05 0.11 0.05 0.13 0.01 -0.02 -0.01 -0.02 -0.04 -0.00 0.01 -0.00 -0.01 0.02 -0.00 -0.00 0.08 0.01 -0.01 0.05 0.02 0.09 0.05 -0.03 -0.03 0.00 0.02 -0.00 -0.03 0.09 -0.04 -0.05 -0.05 -0.04 -0.00 0.02 0.01 -0.00 0.02 0.01 -0.01 0.02 0.02 -0.07 0.00 0.01 -0.01 0.04 -0.08 -0.10 -0.07 0.12 -0.08 0.01 -0.01 -0.03 0.01 -0.01 -0.09 0.01 0.03 0.05 0.05 0.01 0.01 -0.02 0.05 -0.10 -0.33 -0.10 0.00 -0.11 -0.01 0.16 0.00 -0.01 0.13 0.06 0.02 -0.07 0.09 -0.09 0.01 0.11 -0.06 0.14 0.03 -0.06 0.38 0.05 -0.16 -0.05 -0.14 0.01 -0.09 -0.06 -0.06 0.04 0.03 0.01 0.03 -0.02 0.01 -0.00 -0.14 0.02 -0.01 -0.14 0.02 0.29 0.12 0.01 0.21 0.17 0.07 0.25 0.14 0.03 -0.00 0.07 0.01 -0.02 0.18 -0.23 -0.10 -0.10 -0.13 -0.11 -0.02 0.04 -0.05 -0.12 0.01 -0.06 -0.04 -0.02 -0.02 -0.01 -0.00 -0.02 -0.01 -0.01 -0.03 -0.03 0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.00 -0.02 0.04 0.02 -0.03 0.00 -0.01 0.00 -0.03 0.05 -0.32 -0.39 -0.16 0.02 0.12 0.03 -0.04 0.02 -0.00 -0.09 -0.01 0.06 -0.10 -0.10 0.20 -0.10 -0.19 0.11 -0.08 0.02 -0.06 0.17 -0.23 0.28 0.09 -0.09 -0.10 0.10 -0.14 -0.06 -0.00 -0.01 -0.00 0.05 -0.03 -0.03 0.02 0.21 -0.05 0.06 0.22 0.00 0.08 0.09 -0.01 0.13 0.07 0.03 0.12 0.02 -0.07 0.05 -0.06 -0.03 -0.05 0.14 -0.04 -0.17 -0.17 0.14 0.01 0.02 -0.01 0.21 -0.12 -0.07 0.01 0.03 -0.02 -0.00 0.04 0.00 0.06 0.07 -0.03 -0.01 0.05 -0.01 -0.05 -0.03 0.03 -0.01 0.00 0.00 -0.02 -0.03 0.03 0.01 0.04 -0.02 0.04 0.02 0.06 0.61 0.55 0.10 -0.01 0.06 0.05 0.07 -0.15 -0.08 0.03 -0.10 -0.05 -0.01 -0.02 0.06 0.01 -0.04 0.04 0.05 -0.09 -0.14 0.20 -0.07 0.07 -0.03 -0.02 -0.05 -0.04 0.00 -0.07 0.02 0.01 0.01 0.08 0.00 -0.03 0.01 0.05 -0.01 -0.02 0.04 -0.03 -0.02 -0.03 0.06 -0.06 -0.01 -0.10 0.03 0.07 0.10 0.01 -0.01 -0.04 0.00 0.01 -0.07 -0.05 -0.01 0.06 -0.10 0.00 0.04 0.11 -0.18 -0.04 -0.08 0.00 0.00 -0.02 -0.02 0.00 -0.03 -0.02 -0.02 -0.03 -0.06 0.04 -0.00 0.03 -0.03 0.01 0.00 0.00 -0.00 -0.00 0.03 -0.01 -0.02 -0.00 -0.03 -0.02 -0.06 0.63 0.53 0.11 -0.01 0.05 0.01 -0.09 0.11 0.03 -0.05 0.04 0.02 0.04 -0.03 0.02 0.01 -0.04 -0.00 -0.06 0.05 0.10 -0.31 0.01 0.06 -0.07 -0.05 -0.03 -0.04 0.05 -0.05 -0.01 -0.02 -0.01 -0.07 -0.01 0.03 0.00 0.03 -0.00 -0.02 0.02 -0.01 0.12 -0.02 0.04 0.04 0.02 -0.08 0.12 0.09 0.10 -0.00 -0.00 -0.03 0.02 -0.02 -0.09 -0.00 0.01 -0.01 0.08 -0.00 -0.03 -0.11 0.16 0.04 0.06 -0.00 0.01 -0.00 0.01 0.01 0.01 0.02 0.00 -0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 -0.04 0.08 -0.41 -0.03 -0.03 -0.01 0.00 -0.01 0.01 0.02 -0.02 -0.04 0.06 -0.00 -0.10 -0.02 0.00 0.02 -0.02 -0.01 0.01 0.07 -0.06 0.05 0.12 -0.03 0.03 0.01 -0.00 -0.01 0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.20 0.31 0.18 0.00 0.01 -0.00 0.02 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.02 0.05 -0.01 -0.05 -0.03 0.03 0.01 -0.03 0.02 -0.46 0.53 0.22 0.05 -0.12 0.19 -0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.01 0.00 0.02 -0.02 0.04 0.00 -0.01 0.00 0.00 -0.02 0.05 0.02 0.04 0.02 0.08 -0.20 -0.17 -0.00 0.01 0.01 -0.00 0.01 0.01 0.01 0.01 -0.01 -0.02 0.02 0.00 -0.00 0.01 0.01 -0.00 0.02 -0.03 0.00 0.02 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.02 -0.05 -0.02 -0.01 -0.03 -0.01 0.20 0.07 0.10 -0.03 -0.03 0.04 -0.02 -0.04 0.01 0.10 -0.08 -0.03 0.06 0.03 -0.03 -0.26 0.59 0.00 -0.49 -0.33 0.24 0.00 0.00 -0.00 0.01 -0.03 -0.01 0.00 0.01 -0.02 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.01 0.01 0.03 -0.03 0.10 -0.46 0.02 0.01 0.00 0.00 -0.01 -0.03 -0.00 -0.00 0.02 -0.06 -0.01 0.10 0.01 0.00 -0.01 0.02 0.01 0.00 -0.07 0.05 -0.10 -0.05 0.02 -0.02 -0.01 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.05 0.01 -0.02 0.59 0.16 -0.01 -0.01 0.00 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.00 0.01 -0.04 0.03 -0.02 0.54 -0.15 -0.18 0.05 -0.08 0.10 0.05 0.03 -0.01 -0.05 -0.10 -0.32 0.01 -0.18 0.15 -0.10 0.31 -0.14 0.25 0.05 0.36 0.30 -0.04 0.22 0.18 0.06 0.26 -0.03 0.00 -0.05 -0.15 -0.01 0.03 0.02 0.13 -0.08 0.00 -0.14 -0.06 -0.01 0.00 -0.11 0.01 -0.01 0.01 0.03 -0.02 0.01 0.00 -0.12 -0.06 -0.03 -0.01 0.02 0.03 0.04 0.01 0.07 -0.02 0.06 -0.01 0.02 0.00 -0.07 0.03 0.04 0.02 0.00 0.01 -0.03 -0.04 0.02 -0.19 -0.00 -0.02 -0.13 -0.02 -0.06 0.01 -0.07 -0.12 0.02 0.00 0.04 0.04 0.00 -0.12 -0.01 -0.05 -0.01 -0.01 -0.01 0.02 -0.10 0.11 0.06 -0.02 -0.02 0.06 -0.02 0.03 -0.01 -0.17 -0.04 0.05 0.09 -0.16 -0.14 0.21 0.05 0.04 -0.16 0.24 0.10 -0.26 0.23 0.02 -0.15 0.35 0.20 -0.09 -0.10 0.12 0.07 0.07 0.02 0.09 -0.14 -0.27 0.03 -0.11 -0.08 0.07 -0.03 -0.14 0.02 -0.00 0.03 -0.01 0.05 0.09 0.05 0.01 -0.07 0.07 0.05 -0.06 -0.02 -0.03 -0.01 -0.02 -0.04 -0.01 -0.01 0.03 0.00 0.01 -0.08 -0.03 -0.02 -0.01 -0.00 0.18 0.10 0.07 0.07 0.01 0.01 0.11 -0.02 0.03 -0.09 0.03 0.07 -0.01 -0.00 -0.03 -0.05 -0.05 0.32 0.07 0.11 0.04 -0.04 -0.01 0.03 -0.14 0.02 0.05 -0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.00 -0.00 0.00 0.31 -0.33 -0.30 -0.05 -0.00 0.18 0.01 -0.01 0.00 -0.00 0.06 -0.02 0.02 0.01 -0.02 -0.01 -0.23 -0.34 0.01 -0.01 -0.01 -0.04 -0.28 0.38 -0.02 0.02 0.03 -0.21 0.34 -0.27 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.08 -0.06 0.05 -0.01 -0.01 -0.01 -0.02 -0.00 0.11 -0.01 -0.09 -0.05 0.01 0.01 -0.00 -0.00 0.04 -0.02 -0.02 -0.03 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 0.01 -0.01 -0.01 0.01 0.03 -0.04 -0.01 -0.01 0.03 -0.01 0.01 0.04 0.00 -0.03 0.01 -0.02 -0.01 0.01 0.01 -0.01 0.19 -0.09 -0.12 0.14 -0.21 -0.32 -0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 -0.02 0.01 0.01 0.04 0.09 -0.01 -0.01 -0.00 0.03 0.05 -0.08 -0.01 0.00 0.00 -0.13 0.10 -0.13 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.29 0.16 0.12 0.02 0.03 -0.02 0.04 0.02 0.10 -0.14 -0.06 -0.02 -0.03 -0.02 -0.03 -0.15 -0.05 0.69 0.13 0.14 -0.02 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.03 0.00 0.02 0.00 0.01 -0.01 -0.24 0.27 0.25 -0.01 -0.24 0.21 0.01 -0.01 0.01 0.02 0.11 -0.05 -0.00 0.04 -0.04 -0.18 -0.17 -0.35 0.02 -0.01 0.03 -0.06 -0.26 0.37 -0.00 -0.02 -0.02 0.30 -0.12 0.25 -0.00 -0.00 0.00 0.01 0.03 0.00 -0.00 0.01 0.01 0.10 0.06 0.06 0.01 0.01 -0.00 -0.01 0.02 -0.01 -0.04 0.03 0.03 -0.01 -0.01 -0.01 -0.08 0.01 0.30 0.04 0.04 -0.01 -0.00 0.00 -0.00 -0.01 -0.04 -0.01 -0.00 0.01 -0.03 -0.01 0.01 -0.01 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 -0.00 0.01 -0.01 0.00 0.02 -0.00 -0.00 -0.17 -0.21 0.14 -0.02 0.02 0.02 0.01 0.01 -0.05 0.01 0.00 0.01 -0.08 -0.01 0.12 0.00 0.00 -0.01 0.02 -0.02 -0.04 -0.08 -0.00 -0.13 -0.02 -0.02 0.03 0.00 -0.00 -0.00 0.03 -0.00 0.02 0.01 0.04 -0.03 -0.15 -0.30 -0.01 -0.00 0.00 0.00 0.01 -0.01 0.04 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.01 0.01 0.01 -0.03 -0.03 -0.00 0.45 0.48 -0.03 0.09 -0.27 0.47 0.02 0.02 0.03 -0.03 -0.02 -0.04 0.06 -0.01 0.01 -0.02 0.02 0.04 -0.01 -0.01 -0.05 -0.00 0.01 -0.04 -0.01 -0.01 -0.05 -0.02 -0.02 0.01 0.06 0.00 -0.03 -0.19 -0.04 0.61 -0.00 0.00 0.00 0.00 -0.02 0.01 0.01 -0.01 0.01 -0.12 0.11 0.15 -0.00 -0.01 0.00 0.03 0.12 -0.17 -0.00 0.00 -0.00 -0.06 -0.02 -0.04 -0.00 0.01 -0.00 -0.02 -0.02 0.00 -0.00 -0.01 -0.03 -0.17 0.04 -0.41 0.00 0.01 -0.00 0.03 -0.01 0.06 -0.06 -0.06 -0.02 0.02 -0.00 0.01 -0.16 0.20 0.38 -0.03 -0.12 -0.13 -0.00 -0.00 -0.00 0.06 0.04 -0.01 0.01 -0.03 0.05 -0.09 0.07 -0.02 -0.04 0.16 -0.02 -0.08 -0.09 -0.07 0.09 -0.02 0.08 0.12 -0.09 0.01 0.17 -0.15 0.09 0.13 -0.12 -0.10 -0.48 -0.54 0.02 0.02 -0.03 -0.03 -0.02 -0.13 0.12 -0.02 -0.00 0.01 0.03 0.01 -0.05 0.00 -0.00 0.00 -0.08 0.04 0.05 0.03 -0.03 0.09 0.01 0.04 -0.06 0.01 0.01 0.00 -0.03 0.01 -0.03 0.02 0.00 -0.00 -0.02 0.16 0.06 -0.01 0.00 -0.01 0.04 0.07 -0.08 -0.02 0.01 -0.01 -0.05 0.03 -0.00 0.08 -0.03 -0.06 -0.01 -0.00 0.01 0.03 -0.07 0.01 0.06 0.04 -0.03 0.00 0.03 0.01 -0.11 -0.18 -0.00 0.20 -0.04 -0.23 0.03 0.06 0.13 -0.09 -0.02 -0.13 0.21 -0.03 -0.01 -0.10 0.08 0.20 -0.05 -0.09 -0.14 -0.04 -0.07 -0.09 -0.00 -0.11 -0.20 -0.13 -0.12 0.00 -0.04 -0.01 0.01 0.18 -0.07 -0.53 -0.00 0.02 0.02 -0.01 -0.06 0.05 -0.01 0.01 -0.01 0.10 -0.07 -0.10 0.00 -0.03 0.03 0.00 -0.08 0.10 0.00 -0.00 0.00 0.05 0.02 0.03 -0.00 0.01 0.00 -0.01 0.06 0.02 -0.01 0.01 0.01 0.22 -0.02 0.42 0.01 -0.01 0.00 -0.05 0.02 -0.04 0.01 0.08 0.05 -0.01 0.00 -0.01 0.11 -0.12 -0.24 -0.00 0.08 0.12 0.00 0.01 -0.00 -0.03 -0.05 -0.00 0.04 0.00 -0.06 -0.09 -0.17 0.14 0.20 -0.07 -0.07 -0.03 0.13 -0.15 0.06 0.18 0.00 -0.20 -0.16 0.16 -0.26 -0.08 0.11 -0.20 -0.20 0.14 -0.38 -0.44 0.05 -0.00 0.00 0.01 -0.03 0.02 0.05 -0.00 0.03 0.01 0.07 -0.01 -0.07 -0.01 0.00 -0.00 -0.03 0.00 -0.01 0.06 0.18 0.06 0.02 -0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.01 0.02 0.01 -0.01 -0.04 0.05 0.04 -0.01 -0.01 -0.00 -0.03 0.01 -0.07 0.05 0.01 -0.00 -0.01 0.03 0.03 0.02 0.01 0.01 -0.00 -0.00 -0.01 -0.07 0.06 0.16 -0.01 -0.02 -0.05 -0.00 0.01 0.00 -0.02 -0.04 -0.00 0.23 -0.12 -0.11 -0.06 -0.00 0.03 0.00 0.07 -0.03 -0.03 -0.05 -0.07 0.05 0.03 0.06 0.00 -0.08 0.03 0.01 -0.10 0.05 0.04 -0.09 -0.03 0.56 0.62 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.01 0.01 0.02 0.01 -0.07 -0.01 0.11 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.05 -0.08 -0.07 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.02 0.01 0.01 -0.03 -0.01 0.01 0.07 -0.17 -0.08 -0.01 -0.00 -0.00 -0.02 -0.00 -0.02 0.01 0.01 -0.00 -0.03 0.02 0.01 0.04 -0.01 -0.03 -0.00 -0.00 -0.00 -0.02 0.00 0.07 0.02 0.00 -0.02 0.01 -0.03 -0.01 0.08 0.12 -0.00 -0.28 0.11 0.20 -0.00 0.01 0.00 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.01 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.02 -0.06 -0.06 -0.00 -0.04 0.08 0.06 -0.05 0.62 -0.26 0.00 0.00 -0.00 -0.02 -0.05 0.04 -0.02 0.00 -0.01 0.27 -0.08 -0.08 -0.01 -0.01 -0.02 -0.02 -0.06 0.07 -0.00 -0.01 -0.01 0.11 0.01 0.07 0.00 -0.00 0.00 0.00 0.03 0.01 0.01 -0.02 0.01 -0.35 -0.28 0.03 0.01 0.01 -0.00 0.01 0.00 0.07 -0.04 -0.07 -0.03 0.02 0.00 -0.01 -0.14 0.16 0.36 -0.02 -0.08 -0.09 0.00 0.00 0.00 -0.05 -0.03 0.01 0.02 0.01 -0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.03 -0.08 0.03 -0.00 0.01 -0.01 -0.01 -0.00 -0.06 -0.15 -0.05 -0.03 0.02 0.07 0.00 0.00 -0.00 -0.03 0.01 0.03 0.01 0.00 0.00 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.04 0.01 0.01 0.01 0.01 0.02 -0.17 -0.09 -0.07 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.06 -0.10 0.12 0.00 -0.02 -0.01 -0.12 0.06 -0.51 -0.12 0.63 0.40 0.01 -0.01 -0.02 -0.06 0.07 0.14 -0.04 -0.02 0.04 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 -0.02 0.00 -0.02 -0.02 -0.02 -0.00 0.01 0.04 0.02 -0.07 -0.21 0.35 0.00 0.00 -0.01 -0.07 -0.11 0.13 -0.00 0.00 0.01 0.12 0.04 0.07 -0.05 -0.01 -0.09 0.01 0.10 -0.12 -0.00 -0.00 -0.01 0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 -0.11 -0.41 0.71 0.00 0.01 0.00 0.05 -0.02 0.11 -0.02 -0.13 -0.07 0.00 0.01 -0.02 0.00 -0.02 0.05 0.01 0.04 0.04 0.01 0.00 0.00 -0.05 -0.00 0.02 -0.02 0.02 -0.02 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.02 -0.02 -0.10 -0.12 -0.01 -0.01 0.01 0.01 0.01 -0.05 0.00 0.03 0.01 -0.02 -0.37 -0.16 0.56 0.01 0.01 -0.01 0.06 -0.02 -0.03 -0.29 -0.08 -0.48 -0.00 -0.03 0.03 -0.00 -0.00 0.00 0.04 0.04 0.02 0.01 -0.00 0.00 0.01 0.06 0.02 -0.01 -0.00 0.01 0.07 0.14 -0.19 0.00 -0.00 -0.00 -0.03 0.01 0.01 0.00 0.01 0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.03 0.00 -0.00 -0.00 0.03 0.00 0.02 -0.23 -0.02 0.07 -0.12 0.13 -0.06 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.04 -0.11 -0.15 0.08 0.02 0.03 -0.00 -0.01 0.00 0.03 -0.05 -0.04 -0.01 -0.04 0.04 -0.01 0.00 -0.00 0.02 0.04 -0.04 -0.02 -0.02 0.00 0.06 0.03 0.09 0.01 -0.05 0.05 0.10 0.05 -0.12 -0.01 -0.01 -0.01 0.48 0.51 0.12 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.01 0.02 -0.02 -0.02 -0.42 0.19 0.26 -0.25 0.15 0.16 0.01 -0.00 -0.00 0.01 0.02 -0.06 -0.04 -0.02 0.04 -0.00 0.00 -0.00 0.02 -0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.07 0.10 -0.01 0.10 0.02 0.05 0.01 -0.05 -0.10 -0.05 -0.07 0.07 -0.04 0.01 0.16 -0.21 -0.11 -0.01 0.14 0.18 0.00 -0.01 -0.03 -0.01 -0.01 -0.05 0.05 -0.01 -0.01 0.01 0.03 -0.30 0.09 -0.01 0.01 -0.00 0.13 -0.02 -0.02 -0.01 0.49 -0.13 0.05 -0.01 0.01 -0.00 -0.00 0.00 0.10 0.11 0.02 -0.02 0.01 0.01 0.00 -0.06 -0.02 -0.00 0.00 0.00 0.02 0.03 -0.03 0.00 -0.01 0.00 -0.05 0.02 -0.11 0.20 0.04 -0.04 -0.01 -0.00 -0.00 -0.01 -0.01 0.05 0.02 0.01 -0.03 -0.01 0.00 0.01 -0.06 0.01 0.02 0.47 -0.28 -0.17 0.02 0.00 -0.01 0.04 -0.06 0.01 -0.09 -0.02 -0.04 -0.01 0.04 0.09 0.07 0.05 -0.05 0.10 0.12 -0.06 -0.08 0.04 -0.05 0.18 0.21 0.01 0.00 0.01 0.00 -0.00 -0.03 0.01 -0.01 -0.02 0.00 -0.01 -0.17 0.07 -0.00 0.00 -0.00 0.09 -0.02 -0.02 -0.03 0.44 -0.15 0.02 -0.01 0.01 -0.00 -0.00 -0.00 0.05 0.06 0.02 -0.02 0.00 0.01 0.01 -0.08 -0.03 -0.00 -0.00 0.00 0.02 0.04 -0.04 -0.00 -0.00 -0.01 0.09 -0.05 0.02 -0.19 0.02 0.07 0.00 -0.00 0.00 0.01 0.01 -0.05 -0.03 -0.01 0.03 -0.01 0.01 0.01 -0.07 0.00 0.03 0.58 -0.34 -0.21 -0.00 -0.00 0.00 -0.01 0.02 -0.00 0.02 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.00 -0.05 -0.12 -0.14 0.18 -0.03 0.24 0.03 0.04 0.00 0.01 0.04 0.01 0.01 0.10 -0.07 0.01 -0.03 0.01 -0.16 0.61 -0.06 0.02 -0.02 0.00 -0.30 0.06 0.05 -0.13 0.23 -0.28 -0.09 0.03 -0.03 0.01 0.00 -0.01 -0.15 -0.17 -0.04 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 -0.05 -0.08 0.07 0.01 0.01 -0.00 -0.06 0.03 0.20 -0.22 -0.04 0.04 0.01 0.00 -0.00 0.01 0.01 -0.05 -0.03 -0.02 0.02 0.00 -0.00 0.01 -0.08 0.01 0.03 0.13 -0.06 -0.06 -0.00 0.00 -0.01 0.02 -0.03 0.01 -0.01 -0.00 -0.00 -0.01 0.01 0.02 -0.00 0.03 -0.04 0.00 -0.08 0.19 0.10 0.05 0.10 0.01 0.01 -0.00 -0.01 -0.08 -0.04 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.06 0.29 -0.04 -0.00 -0.02 0.00 -0.05 0.03 0.05 -0.05 0.07 -0.11 0.00 0.03 -0.06 -0.00 -0.00 0.01 0.16 0.20 0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.04 0.06 -0.02 -0.01 0.02 -0.23 0.10 -0.27 0.71 0.02 -0.20 -0.02 -0.00 -0.00 -0.03 -0.04 0.17 0.08 0.05 -0.08 0.00 -0.00 0.00 -0.03 0.00 0.01 0.04 -0.02 -0.02 0.01 -0.01 -0.01 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.01 -0.01 0.06 0.14 0.06 -0.16 -0.06 0.03 -0.10 -0.12 -0.00 0.02 -0.02 -0.02 -0.00 0.00 0.00 -0.00 -0.03 0.02 0.10 0.02 -0.13 -0.01 -0.01 0.00 -0.01 0.01 0.02 0.01 0.65 -0.15 0.03 0.01 -0.02 -0.01 -0.00 0.00 0.15 0.17 0.04 0.02 -0.00 -0.00 -0.00 0.05 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.22 -0.10 -0.11 -0.09 0.02 0.04 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.01 0.02 -0.03 -0.01 -0.01 0.04 0.01 -0.46 0.26 0.16 -0.01 -0.02 0.02 -0.01 0.02 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.01 0.12 0.03 0.04 -0.02 0.03 0.03 0.03 0.00 0.04 -0.05 -0.04 0.00 0.02 -0.01 0.01 0.00 -0.00 -0.09 0.24 0.03 -0.00 -0.02 -0.00 -0.09 0.03 0.05 -0.04 -0.33 0.00 0.02 0.02 -0.06 -0.03 -0.00 0.01 0.29 0.34 0.08 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.02 0.02 -0.02 0.02 0.01 0.60 -0.27 -0.30 -0.13 -0.00 0.03 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.01 0.01 -0.00 0.01 0.00 -0.01 -0.01 0.00 0.15 -0.08 -0.05 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.06 -0.06 0.13 -0.00 0.15 -0.00 -0.00 0.00 -0.03 0.03 0.03 -0.02 -0.17 0.13 -0.00 -0.01 0.00 -0.02 0.31 -0.11 -0.03 -0.00 0.01 0.84 -0.12 -0.04 -0.01 0.01 -0.01 -0.08 0.03 -0.03 0.00 -0.00 -0.00 -0.05 -0.07 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 -0.00 0.09 0.14 -0.11 -0.00 0.01 0.00 0.07 -0.03 -0.02 -0.02 -0.02 -0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.41 -0.28 0.55 0.00 0.04 -0.03 0.07 0.03 0.00 0.04 -0.04 -0.14 0.19 0.21 -0.17 0.10 0.23 0.27 0.18 0.04 -0.12 0.01 0.02 -0.00 -0.00 0.01 0.01 0.02 -0.01 -0.02 -0.00 -0.06 -0.00 0.04 -0.14 -0.03 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.02 0.15 -0.04 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.04 -0.05 -0.01 0.00 -0.00 0.00 0.02 -0.02 -0.01 -0.01 -0.00 -0.00 0.02 0.01 0.01 -0.04 -0.00 -0.01 -0.21 0.07 0.11 -0.09 0.05 0.03 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.02 0.01 0.01 0.38 0.40 0.53 -0.01 -0.04 -0.02 -0.18 -0.06 -0.10 0.01 -0.09 -0.17 -0.05 -0.04 0.02 -0.08 -0.15 -0.37 0.07 0.04 -0.26 0.00 -0.03 0.01 0.00 -0.01 -0.00 0.03 0.00 -0.07 -0.00 -0.00 0.01 0.02 0.04 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.14 -0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.02 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.06 0.03 0.02 0.00 0.01 0.02 0.08 -0.03 -0.09 0.15 -0.05 -0.06 -0.00 -0.00 -0.00 -0.01 -0.00 0.02 0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 0.01 0.00 -0.02 0.01 0.00 -0.40 0.46 -0.07 0.11 -0.18 0.03 0.09 -0.00 0.03 0.03 -0.04 -0.05 -0.01 -0.05 0.03 0.03 -0.15 0.42 0.04 0.05 -0.45 0.03 0.05 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.01 0.02 -0.00 0.16 -0.05 -0.00 -0.00 0.00 0.04 -0.00 0.00 -0.03 0.13 -0.07 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.01 0.01 0.01 0.00 -0.00 0.00 0.02 -0.02 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.01 -0.02 0.14 -0.05 0.02 -0.22 0.04 0.08 0.01 -0.01 0.00 -0.02 0.00 0.02 0.07 0.06 0.02 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.06 -0.01 0.01 -0.01 0.01 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.13 0.40 0.63 -0.35 -0.03 -0.26 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.02 -0.01 0.01 -0.06 0.32 -0.03 -0.00 -0.00 0.00 0.06 -0.01 0.00 -0.04 -0.16 -0.04 -0.03 0.01 -0.01 0.00 -0.00 -0.00 -0.03 -0.04 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 0.01 -0.02 -0.03 -0.18 0.07 0.13 -0.12 0.08 0.07 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.03 -0.01 -0.01 0.02 0.05 0.01 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.05 0.07 0.03 0.48 0.21 -0.08 0.78 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.03 0.01 -0.24 0.07 0.00 0.00 -0.00 -0.03 0.00 -0.00 0.04 -0.02 0.08 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.00 0.05 -0.12 0.04 0.05 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.05 0.05 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.00 0.14 0.50 -0.48 -0.47 -0.23 0.38 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.05 0.07 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.12 0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.12 0.05 -0.01 0.13 -0.03 -0.04 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.00 -0.02 0.04 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.04 0.01 0.03 -0.01 -0.00 -0.01 0.05 -0.03 0.10 0.05 0.07 0.02 -0.01 -0.07 0.01 -0.30 0.60 -0.24 0.49 0.46 0.05 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.17 -0.13 -0.15 -0.03 0.07 0.06 0.00 -0.00 -0.01 -0.05 0.03 0.04 -0.01 -0.00 -0.06 0.12 0.41 0.55 0.05 0.03 0.07 -0.03 -0.35 0.44 -0.02 0.02 -0.00 0.12 -0.21 0.19 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.08 0.03 0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.03 0.01 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.25 0.01 0.68 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 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 -0.06 -0.39 0.42 0.31 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.08 -0.13 -0.00 0.02 -0.08 0.17 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.37 0.29 0.32 -0.02 0.06 0.04 0.00 -0.00 -0.00 -0.04 0.02 0.04 0.00 -0.01 -0.02 0.02 0.18 0.24 0.04 0.03 0.05 -0.00 -0.14 0.18 0.04 -0.04 0.01 -0.29 0.46 -0.45 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.06 0.03 0.03 0.00 0.00 0.00 0.00 -0.00 -0.03 -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 0.01 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.06 0.00 -0.16 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.08 -0.13 -0.08 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.05 -0.04 -0.33 -0.51 -0.02 0.05 -0.27 0.70 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.06 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.04 0.02 0.02 -0.05 -0.02 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.02 -0.04 -0.02 -0.04 0.30 -0.18 0.61 0.40 0.53 0.15 -0.00 0.01 -0.00 0.04 -0.08 0.06 -0.06 -0.06 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.02 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.21 0.56 0.27 -0.00 0.01 0.01 0.12 -0.05 -0.12 0.00 0.00 0.01 -0.02 -0.06 -0.08 -0.11 -0.07 -0.14 0.01 0.04 -0.06 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.05 -0.03 0.56 0.29 0.26 -0.00 -0.00 -0.00 0.02 -0.01 0.05 0.03 0.04 0.01 -0.00 0.00 -0.00 0.03 -0.06 0.01 -0.03 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.06 0.02 -0.03 -0.01 -0.06 -0.00 -0.00 -0.01 0.02 -0.01 -0.02 -0.05 0.14 0.06 0.00 -0.03 -0.05 -0.43 0.18 0.45 0.00 -0.00 0.01 -0.03 -0.08 -0.11 0.38 0.24 0.52 -0.01 0.07 -0.09 -0.00 0.00 -0.00 0.02 -0.02 0.03 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 0.14 0.07 0.06 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.02 -0.01 -0.02 -0.00 0.04 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.04 0.02 0.09 0.68 -0.10 0.68 0.11 -0.16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.05 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.09 0.03 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 0.03 -0.01 0.04 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.06 -0.07 -0.01 -0.56 0.15 0.01 -0.17 0.77 0.13 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.03 0.02 0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.04 0.01 0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.04 -0.03 -0.01 -0.01 0.01 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.03 -0.00 0.78 -0.16 -0.08 -0.10 0.58 0.06 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.02 0.01 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 0.01 0.03 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 0.04 0.01 0.01 -0.01 0.03 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.04 0.01 0.01 0.01 0.00 0.00 -0.11 -0.04 -0.08 -0.00 -0.05 0.04 0.08 0.77 -0.56 -0.01 0.00 0.01 -0.01 -0.07 -0.04 -0.01 0.00 0.01 0.09 -0.06 -0.13 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.08 0.03 0.00 0.01 -0.00 -0.04 -0.08 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.07 0.01 -0.01 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 0.01 0.03 -0.06 -0.01 -0.02 0.00 -0.00 0.00 0.00 0.01 -0.01 0.80 -0.13 -0.48 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.00 -0.01 0.00 -0.05 0.18 0.25 0.09 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.07 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 -0.05 -0.00 -0.01 0.00 0.01 0.10 -0.07 0.02 -0.00 -0.01 -0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.15 0.09 0.20 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.03 -0.05 -0.00 0.41 0.85 0.01 0.01 -0.05 0.05 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 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 -0.03 -0.01 -0.04 0.04 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.29 0.10 0.21 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.23 0.03 0.13 0.00 -0.00 0.00 -0.01 0.01 0.01 0.14 -0.09 -0.19 0.00 -0.00 -0.00 0.02 -0.00 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.04 0.09 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 -0.03 -0.04 -0.01 -0.03 -0.01 -0.07 0.47 0.65 0.25 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.00 0.02 -0.02 -0.01 0.00 -0.02 0.05 0.00 -0.00 0.00 -0.04 -0.01 -0.02 0.47 0.16 0.36 0.00 -0.00 0.00 0.00 0.00 -0.00 0.14 -0.03 -0.10 0.01 0.00 -0.00 -0.02 0.01 0.03 0.33 -0.21 -0.46 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.09 0.20 0.00 0.01 -0.02 0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.02 0.01 0.01 0.00 0.03 -0.24 -0.32 -0.12 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.03 -0.01 0.00 -0.00 -0.00 -0.01 0.03 -0.06 0.01 0.00 0.00 -0.04 -0.01 -0.02 0.51 0.17 0.39 -0.00 -0.01 0.01 0.02 0.17 -0.11 0.04 -0.01 -0.04 0.00 0.01 0.02 0.02 -0.02 -0.03 -0.38 0.23 0.52 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.03 0.01 0.00 0.01 0.00 -0.07 -0.14 -0.00 -0.01 0.02 -0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.17 0.21 0.10 -0.01 0.03 -0.05 -0.03 -0.05 -0.02 0.26 -0.46 0.79 0.00 0.00 0.00 -0.04 -0.02 -0.01 0.02 -0.02 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.12 0.00 0.02 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.08 0.06 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 -0.04 -0.02 -0.54 0.70 0.32 0.00 -0.01 0.01 0.01 0.02 0.00 -0.07 0.13 -0.23 -0.00 -0.00 0.00 0.08 0.04 0.02 -0.03 0.04 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.68 -0.64 -0.21 0.00 -0.00 0.00 0.03 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.04 0.03 -0.15 0.07 -0.21 -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 0.02 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 0.04 0.06 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.82 0.17 0.25 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.02 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.05 -0.01 -0.01 0.02 -0.05 -0.03 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 0.02 0.02 0.00 -0.38 -0.20 -0.08 0.13 -0.12 0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.02 0.01 0.00 -0.00 0.00 0.43 0.09 0.13 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.03 0.00 -0.01 0.06 -0.10 -0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.04 0.06 -0.03 -0.04 -0.00 0.70 0.37 0.14 -0.23 0.21 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.26 -0.50 0.81 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.02 0.11 0.08 -0.01 0.03 -0.05 -0.05 0.04 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.03 -0.03 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.05 -0.02 0.09 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.06 0.23 -0.14 0.95 0.04 0.06 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.07 -0.11 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.01 -0.05 -0.03 0.00 0.03 -0.05 -0.00 0.00 0.00 0.16 0.78 0.58 0.00 -0.00 0.01 0.02 -0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.17 -0.17 -0.08 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 0.02 -0.05 0.48 -0.19 0.81 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 -0.02 0.02 -0.10 -0.01 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.06 -0.03 0.03 -0.32 -0.20 -0.06 -0.59 0.62 -0.34 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 9 9 9 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 28 29 30 31 5 9 9 9 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 11.00931 18.99840 18.99840 18.99840 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 230.09960 3203.00150 4865.63324 6202.96649 0.99952 -0.0309 0.00188 0.03092 0.99947 -0.01064 -0.00155 0.0107 0.99994 asymmetric 1 0.02704 0.01780 0.01396 0.56345 0.37092 0.29095 612653.8 36.77 46.22 63.24 81.22 86.97 89.93 98.69 111.65 124.19 139.44 149.04 154.88 199.15 212.00 228.38 245.39 272.41 287.77 298.23 317.02 329.42 341.75 346.35 369.09 384.53 394.52 401.57 411.81 425.96 453.53 469.07 505.80 545.40 580.25 589.84 624.74 672.23 691.54 715.70 721.57 728.82 743.46 748.25 871.20 903.59 922.37 991.14 1056.46 1075.10 1091.68 1110.34 1183.57 1237.70 1241.13 1380.72 1410.23 1451.50 1507.13 1664.74 1951.96 2272.29 2297.51 2318.57 2330.57 2343.94 2359.77 2376.18 2386.17 2528.05 3208.41 3521.38 4714.83 4787.16 4805.06 4921.52 4931.71 4984.88 5073.27 5124.92 5307.47 5356.13 5366.94 5505.40 5505.99 5512.69 5513.75 5527.76 0.233348 0.260018 0.260962 0.176833 -1012.807665 -1012.780995 -1012.780051 -1012.864180 163.164 90.320 177.064 0.000 0.000 0.000 0.889 2.981 42.202 0.889 2.981 32.936 161.386 84.359 101.926 1 0.593 1.985 6.147 2 0.594 1.983 5.694 3 0.595 1.980 5.072 4 0.596 1.975 4.577 5 0.597 1.973 4.443 6 0.597 1.972 4.376 7 0.598 1.969 4.193 8 0.599 1.964 3.951 9 0.601 1.959 3.742 10 0.603 1.951 3.515 11 0.605 1.946 3.386 12 0.606 1.943 3.311 13 0.614 1.915 2.826 14 0.617 1.906 2.706 15 0.621 1.893 2.565 16 0.626 1.879 2.429 17 0.633 1.855 2.234 18 0.638 1.840 2.133 19 0.641 1.829 2.067 20 0.647 1.810 1.956 21 0.652 1.797 1.887 22 0.656 1.783 1.821 23 0.658 1.778 1.798 24 0.666 1.752 1.685 25 0.672 1.733 1.614 26 0.677 1.721 1.570 27 0.679 1.712 1.539 28 0.684 1.699 1.496 29 0.690 1.681 1.439 30 0.703 1.645 1.335 31 0.710 1.623 1.280 32 0.728 1.572 1.159 33 0.749 1.515 1.043 34 0.769 1.463 0.951 35 0.774 1.449 0.927 36 0.795 1.396 0.845 37 0.824 1.323 0.745 38 0.837 1.293 0.708 39 0.853 1.256 0.665 40 0.857 1.247 0.654 41 0.862 1.235 0.642 42 0.872 1.213 0.618 43 0.875 1.206 0.610 44 0.964 1.020 0.440 0.459590e-81 -81.337630 -187.286814 0.987824e+26 25.994679 59.854961 0.951807e-96 -96.021451 -221.097562 1 0.810287e+01 0.908639 2.092218 2 0.644427e+01 0.809174 1.863191 3 0.470589e+01 0.672642 1.548816 4 0.365938e+01 0.563408 1.297295 5 0.341614e+01 0.533536 1.228513 6 0.330269e+01 0.518868 1.194738 7 0.300746e+01 0.478200 1.101095 8 0.265497e+01 0.424060 0.976435 9 0.238347e+01 0.377209 0.868556 10 0.211882e+01 0.326094 0.750859 11 0.197973e+01 0.296607 0.682963 12 0.190357e+01 0.279568 0.643730 13 0.146961e+01 0.167203 0.384999 14 0.137717e+01 0.138988 0.320033 15 0.127410e+01 0.105203 0.242238 16 0.118135e+01 0.072380 0.166662 17 0.105732e+01 0.024206 0.055736 18 0.996935e+00 -0.001333 -0.003070 19 0.959225e+00 -0.018079 -0.041629 20 0.897591e+00 -0.046922 -0.108041 21 0.860621e+00 -0.065188 -0.150101 22 0.826442e+00 -0.082787 -0.190625 23 0.814273e+00 -0.089230 -0.205459 24 0.758437e+00 -0.120081 -0.276496 25 0.724125e+00 -0.140187 -0.322792 26 0.703284e+00 -0.152869 -0.351994 27 0.689168e+00 -0.161675 -0.372271 28 0.669505e+00 -0.174246 -0.401217 29 0.643789e+00 -0.191257 -0.440385 30 0.598043e+00 -0.223268 -0.514093 31 0.574510e+00 -0.240702 -0.554238 32 0.524296e+00 -0.280423 -0.645699 33 0.477278e+00 -0.321228 -0.739655 34 0.440883e+00 -0.355677 -0.818977 35 0.431569e+00 -0.364949 -0.840327 36 0.399945e+00 -0.398000 -0.916429 37 0.361861e+00 -0.441459 -1.016496 38 0.347773e+00 -0.458704 -1.056204 39 0.331151e+00 -0.479974 -1.105181 40 0.327271e+00 -0.485093 -1.116967 41 0.322557e+00 -0.491393 -1.131474 42 0.313308e+00 -0.504028 -1.160567 43 0.310357e+00 -0.508138 -1.170031 44 0.245201e+00 -0.610479 -1.405679 0.204578e+12 11.310858 26.044214 1 0.861828e+01 0.935421 2.153886 2 0.696364e+01 0.842836 1.940702 3 0.523238e+01 0.718699 1.654867 4 0.419338e+01 0.622565 1.433508 5 0.395254e+01 0.596876 1.374359 6 0.384032e+01 0.584368 1.345557 7 0.354874e+01 0.550074 1.266592 8 0.320164e+01 0.505373 1.163665 9 0.293535e+01 0.467660 1.076826 10 0.267702e+01 0.427651 0.984702 11 0.254190e+01 0.405158 0.932911 12 0.246814e+01 0.392369 0.903464 13 0.205234e+01 0.312250 0.718981 14 0.196513e+01 0.293391 0.675558 15 0.186869e+01 0.271538 0.625240 16 0.178281e+01 0.251105 0.578190 17 0.166958e+01 0.222608 0.512573 18 0.161529e+01 0.208251 0.479517 19 0.158172e+01 0.199129 0.458511 20 0.152746e+01 0.183969 0.423605 21 0.149532e+01 0.174735 0.402343 22 0.146592e+01 0.166111 0.382485 23 0.145553e+01 0.163022 0.375371 24 0.140842e+01 0.148732 0.342468 25 0.137998e+01 0.139871 0.322066 26 0.136291e+01 0.134466 0.309620 27 0.135144e+01 0.130797 0.301172 28 0.133561e+01 0.125678 0.289385 29 0.131515e+01 0.118974 0.273948 30 0.127952e+01 0.107048 0.246487 31 0.126162e+01 0.100928 0.232395 32 0.122449e+01 0.087955 0.202525 33 0.119123e+01 0.075995 0.174984 34 0.116662e+01 0.066928 0.154108 35 0.116049e+01 0.064643 0.148846 36 0.114028e+01 0.057011 0.131272 37 0.111721e+01 0.048133 0.110831 38 0.110905e+01 0.044953 0.103507 39 0.109972e+01 0.041281 0.095053 40 0.109758e+01 0.040438 0.093111 41 0.109502e+01 0.039420 0.090768 42 0.109005e+01 0.037447 0.086226 43 0.108849e+01 0.036825 0.084792 44 0.105689e+01 0.024029 0.055328 0.100000e+01 0.000000 0.000000 0.137192e+09 8.137328 18.736889 0.351960e+07 6.546494 15.073859 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1994 2.0715 2.3441 5.2365 -84.8631 -75.5007 -83.0804 -4.8093 11.1623 -3.5056 -3.7151 5.6474 -1.9323 -4.8093 11.1623 -3.5056 -24.4208 -8.6281 -8.3687 85.1621 -29.6867 -9.0431 -10.9209 19.1846 43.6275 -22.0261 -2624.5817 -1297.3330 -694.1345 -145.0785 323.3874 45.6692 -11.0540 -36.0513 -21.9414 -605.4813 -447.3033 -270.4045 -70.7763 55.0937 14.5325 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0410129 8.662E-10 1.322E-5 0.2333475 0.260018 -1012.7809949 -1012.7800507 -1012.8641796 -0.9408275,1.0294444,-0.0886169,5.8403664,-1.5147421,8.0454691 C01 [X(B1F3H18O9)] 0.7531575 -0.1021493 -1.914863 2.2403953 -0.0073673 -0.0555987 0.0408051 2.3737129 -0.0962073 0.0162692 -0.0855699 2.4328676 -0.9670192 -0.2934598 -0.2082409 -0.3182094 -0.8227592 -0.1694906 -0.2426672 -0.1731225 -0.8171488 -0.6825433 -0.0076818 0.0196661 -0.004067 -0.6035344 -0.0629838 0.0072176 -0.05421 -1.4365597 -1.1020553 0.3209007 0.138573 0.28426 -0.7944587 -0.0457343 0.1287126 -0.048294 -0.756404 -1.4189314 -0.2798929 -0.2591742 -0.2849235 -1.3362188 0.3441627 -0.2382239 0.3280377 -1.4217789 0.6230816 -0.1214691 0.5470174 -0.1092635 0.383179 -0.1317826 0.5415659 -0.1665435 1.5700915 1.5641748 0.6021938 -0.0468483 0.5777972 0.6736125 0.0218872 -0.0622854 0.0183513 0.3507464 0.5079801 0.0688121 0.1879578 0.0904467 0.4079252 0.0186081 0.1660954 0.0060615 0.5718493 0.3648983 -0.0577161 -0.0499349 -0.0080367 0.3423058 -0.0434731 -0.0342574 -0.0673228 0.3894528 0.3744976 -0.0319306 -0.0070617 -0.0281932 0.4281695 0.0283024 -0.0832733 0.0433222 0.6012973 -1.3244514 -0.2009489 -0.0790328 -0.2013486 -0.9474891 0.0689757 -0.0722312 0.0681181 -1.2362527 0.3792563 -0.010484 -0.1370799 -0.0027208 0.4353439 0.1411296 -0.1509965 0.1515928 0.9440275 -0.9078047 -0.0753052 -0.0600033 -0.0965681 -1.1392932 0.0801888 -0.0613848 0.0656024 -1.0796523 0.4758821 0.3424447 -0.0217907 0.3169266 0.993805 -0.1243981 -0.0264549 -0.1323642 0.4234758 0.5872001 -0.1439755 0.300648 -0.1528168 0.5227507 -0.2312645 0.3297852 -0.2297746 0.7794039 0.3468941 0.0178319 0.0306725 0.0753643 0.3463624 -0.0348823 0.0376833 -0.0093644 0.4024863 -1.0603624 0.0797726 0.122824 0.0526381 -0.9272745 0.2375298 0.1098596 0.2304244 -0.8925359 0.7263324 -0.285822 0.1299819 -0.3122154 0.5800132 -0.15488 0.1089045 -0.1347053 0.4641302 -0.8648961 -0.1686126 0.0482203 -0.1559853 -0.7576789 0.0917055 0.0670308 0.0997151 -1.0061245 0.3425156 0.0676195 0.0392543 0.0351653 0.3646463 -0.0460959 0.0008647 -0.0368503 0.4066428 -0.9569193 -0.1354915 -0.07997 -0.1254223 -1.1216187 0.0237262 -0.077799 0.022379 -0.8559106 0.7954761 0.0536944 0.1042844 0.0540541 0.4116822 0.0147699 0.1556704 0.0321007 0.4072692 -0.9990035 -0.1326611 -0.1639554 -0.1337491 -1.1347324 0.1754533 -0.1742562 0.1566586 -1.2980825 0.6957654 0.2696244 -0.219365 0.2913566 0.6443234 -0.2568168 -0.1967726 -0.2221249 0.5384936 0.3902337 0.0239277 0.0461432 -0.0029153 0.9020373 0.0964401 0.0379141 0.0750285 0.3691753 -0.922086 0.0989264 -0.0574793 0.0873006 -0.9232182 -0.0704337 -0.0657466 -0.076333 -0.8260608 0.3750961 -0.0589054 0.0278111 -0.0488234 0.3859999 0.0687066 0.0312768 0.0653434 0.5770451 0.3712426 -0.0620588 -0.0126934 -0.0612801 0.3555724 -0.0171894 0.0255625 0.0251408 0.4124507 -1.0818951 0.0438222 -0.0073524 0.045821 -0.6739794 0.1585924 -0.0085635 0.1254206 -1.1492552 0.4219172 -0.0188397 0.0252737 0.0212297 0.2768322 -0.0240677 0.0230214 0.0169659 0.397014 0.7051281 0.1030518 -0.3027469 0.0733734 0.3539817 -0.0604781 -0.2925218 -0.0936835 0.7378467 116.7953845|3.362231|112.5588588|1.5610803|-1.6179565|118.0347162 -0.000013279 0.000031990 0.000001682 -0.000002633 0.000010030 0.000014762 0.000005863 0.000012348 0.000009594 0.000006200 -0.000003125 0.000005126 -0.000001114 -0.000008598 0.000018597 -0.000015268 0.000003132 -0.000031385 0.000029460 0.000020734 -0.000002261 0.000003840 0.000023991 0.000000436 0.000002555 -0.000013016 -0.000010885 -0.000007555 -0.000001703 0.000009501 -0.000011359 -0.000015702 -0.000008624 0.000004672 -0.000013258 0.000007681 0.000006955 -0.000010665 -0.000005379 -0.000007908 -0.000008932 0.000008536 0.000010505 0.000000180 -0.000015482 -0.000005456 -0.000015447 -0.000018090 0.000009873 -0.000008947 -0.000014435 0.000001784 -0.000017523 -0.000017586 0.000003815 0.000019693 0.000002596 0.000003706 0.000017921 -0.000002278 -0.000009834 -0.000012089 -0.000003594 -0.000004214 -0.000015333 0.000002839 0.000010482 -0.000001889 0.000014593 -0.000000900 -0.000001253 -0.000004421 0.000006760 0.000001366 0.000007801 -0.000048942 0.000025170 0.000026957 -0.000009446 -0.000005242 0.000005326 0.000010820 -0.000018720 0.000012983 -0.000008665 0.000011355 -0.000003461 0.000003342 -0.000002005 0.000000396 0.000025941 -0.000004462 -0.000011526 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0422,-.6179,1.0873;-2.0829,-1.3555,.5014;-1.2797,-.4682,2.4712;.1904,-1.2864,.9122;-.9947,.725,.4603;-1.4269,.8123,-.481;-.0552,1.178,.4347;.1797,-.2757,3.6072;-.1558,3.327,-2.8974;.8374,-1.4994,-.8699;1.2617,1.8372,.3368;1.6039,1.5792,-.548;1.8869,.9958,-2.2088;1.5823,.056,-2.1479;1.8549,1.4016,.9958;2.7697,.9749,-2.598;-.2048,2.4334,-3.2595;.6049,1.9802,-2.9349;.9955,-.1668,4.1237;.8072,.5541,4.7378;.945,-1.5172,-1.8343;.029,-1.6148,-2.1619;-2.0321,.9781,-1.8302;-1.4034,1.5102,-2.3746;-2.0177,.0734,-2.2038;-1.8161,-1.7358,-2.344;-2.0765,-1.9582,-1.4366;-2.3014,-2.3407,-2.9192;2.832,.6121,2.2117;3.1584,-.2083,1.8211;2.2002,.3258,2.9097; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0422,-.6179,1.0873;-2.0829,-1.3555,.5014;-1.2797,-.4682,2.4712;.1904,-1.2864,.9122;-.9947,.725,.4603;-1.4269,.8123,-.481;-.0552,1.178,.4347;.1797,-.2757,3.6072;-.1558,3.327,-2.8974;.8374,-1.4994,-.8699;1.2617,1.8372,.3368;1.6039,1.5792,-.548;1.8869,.9958,-2.2088;1.5823,.056,-2.1479;1.8549,1.4016,.9958;2.7697,.9749,-2.598;-.2048,2.4334,-3.2595;.6049,1.9802,-2.9349;.9955,-.1668,4.1237;.8072,.5541,4.7378;.945,-1.5172,-1.8343;.029,-1.6148,-2.1619;-2.0321,.9781,-1.8302;-1.4034,1.5102,-2.3746;-2.0177,.0734,-2.2038;-1.8161,-1.7358,-2.344;-2.0765,-1.9582,-1.4366;-2.3014,-2.3407,-2.9192;2.832,.6121,2.2117;3.1584,-.2083,1.8211;2.2002,.3258,2.9097; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #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-BF3 CONF35 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 2.7500000 6.7500000 6.7500000 6.7500000 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 407 A 394 A 394 612 407 61 61 1081.4823994388 31 31 31 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) -0.0332518602 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.403703 0.000000 1.412084 2.304845 0.000000 1.413040 2.311139 2.293631 0.000000 1.482792 2.348224 2.355559 2.377843 0.000000 2.157062 2.468741 3.221297 2.993486 1.039437 0.000000 2.150613 3.245682 2.890791 2.522144 1.043343 1.689326 0.000000 2.821410 3.991444 1.859468 2.878308 3.504836 4.525323 3.497605 0.000000 5.676723 6.098447 6.669938 5.992985 4.329901 3.711910 3.966232 7.443211 0.000000 2.853132 3.229482 4.087548 1.907867 3.173899 3.259142 3.109113 4.687694 5.328298 0.000000 3.449429 4.626741 4.040931 3.351953 2.518655 2.991290 1.475913 4.041090 3.832573 3.573354 0.000000 3.808316 4.827688 4.650002 3.513102 2.915349 3.127092 1.969583 4.768063 3.416307 3.188856 0.983123 0.000000 4.695503 5.351023 5.837197 4.222252 3.937127 3.741691 3.285232 6.193310 3.175069 3.019946 2.752984 1.782907 0.000000 4.220040 4.737661 5.459122 3.619956 3.727096 3.522207 3.257281 5.932866 3.779134 2.146513 3.073970 2.209162 0.989792 0.000000 3.532655 4.832397 3.936810 3.162698 2.977375 3.646692 2.003299 3.526866 4.786105 3.596032 0.987892 1.574070 3.230326 3.430406 0.000000 5.536097 6.211654 6.646521 4.907907 4.856549 4.703131 4.149468 6.839300 3.765731 3.583538 3.410383 2.434494 0.965003 1.567367 3.732837 0.000000 5.376423 5.659276 6.512695 5.603211 4.168840 3.441145 3.904515 7.391777 0.965381 4.718373 3.929276 3.369491 2.746961 3.175105 4.838823 3.378261 0.000000 5.063696 5.491776 6.226739 5.063865 3.957484 3.393224 3.526104 6.933191 1.547237 4.052860 3.340051 2.618466 1.771923 2.297185 4.165049 2.410504 0.983051 0.000000 3.684512 4.900066 2.828135 3.495025 4.263461 5.294360 4.064650 0.971660 7.926401 5.170732 4.292734 5.024262 6.499746 6.302945 3.603078 7.044984 7.919169 7.388252 0.000000 4.256819 5.472355 3.246252 4.289894 4.644752 5.682813 4.432850 1.536406 8.180020 5.971952 4.606725 5.442907 7.043894 6.947120 3.977270 7.605413 8.277249 7.806772 0.965611 0.000000 3.646021 3.827553 4.958526 2.857674 3.749019 3.589428 3.662343 5.633612 5.080190 0.970586 4.008307 3.417160 2.709791 1.726194 4.166172 3.181710 4.354397 3.682255 6.109350 6.892228 0.000000 3.563471 3.408916 4.948995 3.095811 3.660357 3.291761 3.814267 5.924407 4.999628 1.528432 4.436142 3.909842 3.204585 2.281377 4.733209 3.795773 4.200883 3.721990 6.522214 7.274334 0.977669 0.000000 3.469645 3.299141 4.599927 4.193765 2.527107 1.487926 3.012897 6.002423 3.190103 3.910739 4.035189 3.902065 3.937285 3.743682 4.824301 4.862796 2.738605 3.029612 6.776851 7.167981 3.884544 3.328844 0.000000 4.079664 4.116435 5.235537 4.600421 2.969862 2.018235 3.133713 6.440322 2.265118 4.042600 3.815958 3.519326 3.334407 3.328739 4.689130 4.213243 1.752749 2.137366 7.127078 7.509183 3.869367 3.444175 0.987289 0.000000 3.501470 3.060037 4.763702 4.053849 2.927122 1.965401 3.468828 6.222368 3.812306 3.521976 4.507749 4.257392 4.012086 3.600494 5.195959 4.887458 3.157678 3.323949 7.012402 7.509781 3.382906 2.653429 0.978908 1.571876 0.000000 3.690833 2.883095 5.008024 3.851058 3.820223 3.180416 4.394526 6.444548 5.356770 3.044634 5.424568 5.090359 4.603512 3.846860 5.871404 5.333074 4.562578 4.474298 7.224801 7.891623 2.816192 1.857979 2.770584 3.272258 1.825829 0.000000 3.039131 2.029605 4.257436 3.332731 3.459493 3.001827 4.174111 5.775973 5.810057 3.003780 5.356686 5.181611 5.003159 4.236797 5.714967 5.782538 5.110090 4.994640 6.600264 7.263023 3.079312 2.253269 2.962929 3.655502 2.172449 0.969873 0.000000 4.539302 3.566351 5.797054 4.690412 4.746202 4.080524 5.354874 7.281081 6.060267 3.841800 6.383722 6.019967 5.401752 4.628436 6.826873 6.067297 5.225313 5.207411 8.074485 8.756319 3.520496 2.555607 3.503274 3.991491 2.533812 0.965523 1.547535 0.000000 4.217367 5.563487 4.259120 3.502965 4.209943 5.042682 3.437088 3.125683 6.511522 4.234680 2.735306 3.171595 4.536628 4.569127 1.748251 4.823712 6.517106 5.772252 2.763140 3.237955 4.946201 5.651874 6.334779 6.307066 6.580683 6.918889 6.633981 7.835551 0.000000 4.283800 5.525280 4.492928 3.285934 4.468895 5.231273 3.764427 3.473728 6.763615 3.780909 3.159885 3.350246 4.393970 4.278699 2.229804 4.591241 6.640952 5.824924 3.159308 3.823114 4.469318 5.256958 6.456031 6.431745 6.562825 6.665325 6.409296 7.538334 0.965459 0.000000 3.837286 5.193414 3.596141 3.260143 4.045525 4.988913 3.455212 2.220452 6.948360 4.412928 3.128071 3.725848 5.171670 5.102377 2.222503 5.574961 6.948706 6.280236 1.779767 2.309621 5.241990 5.848182 6.387780 6.504803 6.633366 6.926907 6.511338 7.832647 0.984054 1.545475 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9024,-1.3595,-.2424;-.1613,-2.5403,-.0784;-2.1632,-1.658,-.8038;-1.1038,-.7305,1.0068;-.1687,-.4572,-1.1623;.8533,-.6221,-1.2557;-.3254,.5635,-1.0133;-3.5939,-.5329,-.4233;3.1371,2.1921,-2.0573;.4346,-.0835,1.9313;-.4827,2.0169,-.8102;.26,2.267,-.2166;1.7313,2.3902,.7827;1.6484,1.5936,1.3643;-1.3082,2.1495,-.2841;1.8893,3.1423,1.3663;3.4045,1.6871,-1.2793;2.8468,2.0305,-.5462;-4.2792,.1134,-.1849;-4.75,.2926,-1.0087;1.3364,.1279,2.2211;1.8651,-.6189,1.8767;2.319,-.8236,-1.4147;2.7465,.0657,-1.3816;2.5809,-1.2825,-.5906;2.4774,-2.1465,1.0145;1.6427,-2.6117,.849;3.0869,-2.8056,1.3701;-2.8013,2.3081,.6114;-2.5902,2.151,1.5403;-3.3505,1.5368,.3432; 0.5634531 0.3709160 0.2909481 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= 394 RedAO= T EigKep= 1.37D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 406 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04101294289 -1013.04101294 1 1.009740922169e+03 -4.563856360874e+03 1.459612848785e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT176.100S Fri Sep 30 01:24:26 2022 -24.65612 -24.65554 -24.65514 -19.15871 -19.14276 -19.13242 -19.13161 -19.12688 -19.12536 -19.12493 -19.12473 -19.12406 -6.87413 -1.21282 -1.16960 -1.16741 -1.06006 -1.03338 -1.02706 -1.02401 -1.01949 -1.01360 -1.00741 -1.00331 -1.00087 -0.59785 -0.57805 -0.55692 -0.54660 -0.54447 -0.54152 -0.53500 -0.53425 -0.53174 -0.53060 -0.52460 -0.51303 -0.50390 -0.44201 -0.43900 -0.43405 -0.43056 -0.42807 -0.41802 -0.41058 -0.40399 -0.40263 -0.39549 -0.39389 -0.38420 -0.38064 -0.37520 -0.36841 -0.33855 -0.33437 -0.33009 -0.32991 -0.32932 -0.32482 -0.32332 -0.32208 -0.00497 0.01461 0.02352 0.03271 0.05438 0.06289 0.06918 0.08122 0.09234 0.10107 0.10998 0.11326 0.12455 0.12752 0.13217 0.13630 0.14677 0.15089 0.15576 0.15993 0.16233 0.16452 0.17151 0.17674 0.18952 0.19261 0.19432 0.19920 0.20372 0.20632 0.21088 0.21740 0.22494 0.22838 0.23254 0.23906 0.24444 0.24863 0.25017 0.25645 0.25766 0.26469 0.26713 0.27598 0.27948 0.28726 0.28867 0.29298 0.29517 0.29758 0.29994 0.30650 0.31629 0.32025 0.32809 0.33054 0.34184 0.35304 0.36028 0.36341 0.38013 0.38349 0.40232 0.41256 0.43117 0.43571 0.44924 0.45825 0.48070 0.48274 0.49335 0.50090 0.51400 0.52162 0.52476 0.53219 0.53757 0.54887 0.55959 0.56907 0.57812 0.58602 0.59558 0.59794 0.60194 0.61355 0.62001 0.63217 0.65378 0.66125 0.67338 0.68044 0.69867 0.71122 0.72256 0.78410 0.92560 0.93907 0.94891 0.96431 0.96569 0.97323 0.98498 0.99232 0.99720 1.00646 1.00972 1.02466 1.02937 1.04226 1.05853 1.06261 1.06738 1.07028 1.08464 1.09106 1.09714 1.11030 1.11201 1.11491 1.12288 1.13454 1.14274 1.15543 1.18543 1.22840 1.23595 1.25559 1.26811 1.28120 1.28999 1.29712 1.30605 1.31694 1.31960 1.33181 1.33658 1.34506 1.35296 1.35888 1.36582 1.36972 1.38488 1.39179 1.39607 1.41094 1.41364 1.41749 1.42865 1.43628 1.44345 1.45828 1.46516 1.48172 1.49293 1.50667 1.51483 1.53524 1.54542 1.56649 1.57750 1.58608 1.59791 1.61258 1.62819 1.63255 1.65053 1.65899 1.67498 1.68788 1.69407 1.71284 1.73009 1.74066 1.74708 1.77106 1.79674 1.82208 1.84427 1.86374 1.88814 1.99378 1.99759 2.02168 2.02636 2.03130 2.04213 2.05108 2.10287 2.13947 2.17395 2.18923 2.22114 2.22840 2.25393 2.27870 2.31096 2.32229 2.33503 2.33675 2.36481 2.37795 2.41140 2.43518 2.44978 2.47606 2.52645 2.57487 2.59063 2.61957 2.62603 2.66211 2.69433 2.70051 2.70714 2.72680 2.74311 2.75826 2.79184 2.82174 2.84568 2.87085 2.89925 2.93577 3.07597 3.08185 3.08749 3.08891 3.09930 3.10748 3.12037 3.12567 3.12806 3.15334 3.15552 3.16959 3.17491 3.18124 3.19367 3.21415 3.23848 3.27884 3.29877 3.30281 3.30615 3.32004 3.32754 3.33275 3.33737 3.36964 3.48392 3.62500 3.66693 3.68654 3.69312 3.69985 3.71584 3.72218 3.75011 3.77404 3.79334 3.81284 3.81731 3.82054 3.82886 3.84936 3.88025 3.89498 3.89759 3.91289 3.91378 3.92808 3.93396 3.94100 3.94490 3.95335 3.95884 3.97124 4.08670 4.22942 4.24466 4.37108 4.64877 4.65001 4.97797 4.99647 5.00524 5.00994 5.01496 5.03640 5.04555 5.08369 5.11421 5.36986 5.38126 5.39925 5.40643 5.41809 5.42628 5.46341 5.47563 5.59432 5.62488 5.63529 5.65404 5.66304 5.66963 5.68202 5.72367 5.74334 5.81118 6.32006 6.33446 6.38885 6.41348 6.43365 6.45666 6.51704 6.62313 6.66265 14.55304 49.87786 49.88165 49.89523 49.91068 49.91351 49.92475 49.93353 49.95739 49.98336 66.82389 66.84523 66.85492 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F 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 1.029533 -0.460036 -0.395871 -0.419773 -0.949570 0.578251 0.574936 0.338764 0.307044 0.280243 -0.861628 0.422335 -0.744490 0.391002 0.461114 0.351286 -0.715721 0.403627 -0.683195 0.322624 -0.638790 0.370209 -0.792459 0.440450 0.382077 -0.687550 0.320994 0.373901 -0.708490 0.295373 0.413809 0.00000 4.1994 2.0715 2.3441 5.2365 -84.8631 -75.5007 -83.0804 -4.8093 11.1623 -3.5056 -3.7151 5.6474 -1.9323 -4.8093 11.1623 -3.5056 -24.4208 -8.6281 -8.3687 85.1621 -29.6867 -9.0431 -10.9209 19.1846 43.6275 -22.0261 -2624.5819 -1297.3331 -694.1345 -145.0785 323.3874 45.6691 -11.0540 -36.0513 -21.9414 -605.4813 -447.3033 -270.4045 -70.7763 55.0938 14.5325 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-196 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF35 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0410129 RMSD=1.037e-09 Dipole=0.7531572,-0.1021493,-1.9148632 Quadrupole=-0.9408266,1.0294439,-0.0886174,5.8403658,-1.5147404,8.0454685 PG=C01 [X(B1F3H18O9)] 0 -1.0421932623 -0.6178898426 1.0872602521 0 -2.0829302676 -1.3554696135 0.5014071719 0 -1.2796945086 -0.4682259764 2.4711588563 0 0.1903564261 -1.2863647422 0.9122037857 0 -0.9947152398 0.7249753289 0.460259765 0 -1.4269104641 0.8122830801 -0.4810234352 0 -0.0551837442 1.1779551705 0.4346583791 0 0.1797374879 -0.2756622317 3.6072041539 0 -0.1558070346 3.32699562 -2.8973830341 0 0.8374023566 -1.4993526372 -0.8699082866 0 1.2616743744 1.8372189167 0.3367984804 0 1.6039371329 1.5792165154 -0.5479737604 0 1.8868976074 0.9958403879 -2.2088055736 0 1.5823164892 0.0560462709 -2.1479363631 0 1.8548799719 1.4015777065 0.9957781434 0 2.769696102 0.9748654009 -2.5979802125 0 -0.2048027118 2.4334357265 -3.2594751435 0 0.6049124818 1.9802073361 -2.934922138 0 0.9955426341 -0.166849432 4.1236767903 0 0.8072278842 0.5541003786 4.7378207599 0 0.9449797305 -1.517233205 -1.8343480408 0 0.0289957096 -1.6147856767 -2.1619055888 0 -2.0320984488 0.9780963739 -1.8301624448 0 -1.4034306774 1.5101543805 -2.3746173431 0 -2.0177025584 0.0733967626 -2.2037573346 0 -1.8160717314 -1.7358373242 -2.3440006117 0 -2.0765229237 -1.9582436482 -1.4366116413 0 -2.3013901401 -2.3407048725 -2.9191843731 0 2.8319604001 0.6120791781 2.2116671384 0 3.1583583954 -0.208319607 1.8211273589 0 2.2001543437 0.3258495758 2.9097048879 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0422,-.6179,1.0873;-2.0829,-1.3555,.5014;-1.2797,-.4682,2.4712;.1904,-1.2864,.9122;-.9947,.725,.4603;-1.4269,.8123,-.481;-.0552,1.178,.4347;.1797,-.2757,3.6072;-.1558,3.327,-2.8974;.8374,-1.4994,-.8699;1.2617,1.8372,.3368;1.6039,1.5792,-.548;1.8869,.9958,-2.2088;1.5823,.056,-2.1479;1.8549,1.4016,.9958;2.7697,.9749,-2.598;-.2048,2.4334,-3.2595;.6049,1.9802,-2.9349;.9955,-.1668,4.1237;.8072,.5541,4.7378;.945,-1.5172,-1.8343;.029,-1.6148,-2.1619;-2.0321,.9781,-1.8302;-1.4034,1.5102,-2.3746;-2.0177,.0734,-2.2038;-1.8161,-1.7358,-2.344;-2.0765,-1.9582,-1.4366;-2.3014,-2.3407,-2.9192;2.832,.6121,2.2117;3.1584,-.2083,1.8211;2.2002,.3258,2.9097; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #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-BF3 CONF35 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 2.7500000 6.7500000 6.7500000 6.7500000 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 407 A 394 A 394 612 407 61 61 1081.4823994388 31 31 31 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) -0.0332518602 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.403703 0.000000 1.412084 2.304845 0.000000 1.413040 2.311139 2.293631 0.000000 1.482792 2.348224 2.355559 2.377843 0.000000 2.157062 2.468741 3.221297 2.993486 1.039437 0.000000 2.150613 3.245682 2.890791 2.522144 1.043343 1.689326 0.000000 2.821410 3.991444 1.859468 2.878308 3.504836 4.525323 3.497605 0.000000 5.676723 6.098447 6.669938 5.992985 4.329901 3.711910 3.966232 7.443211 0.000000 2.853132 3.229482 4.087548 1.907867 3.173899 3.259142 3.109113 4.687694 5.328298 0.000000 3.449429 4.626741 4.040931 3.351953 2.518655 2.991290 1.475913 4.041090 3.832573 3.573354 0.000000 3.808316 4.827688 4.650002 3.513102 2.915349 3.127092 1.969583 4.768063 3.416307 3.188856 0.983123 0.000000 4.695503 5.351023 5.837197 4.222252 3.937127 3.741691 3.285232 6.193310 3.175069 3.019946 2.752984 1.782907 0.000000 4.220040 4.737661 5.459122 3.619956 3.727096 3.522207 3.257281 5.932866 3.779134 2.146513 3.073970 2.209162 0.989792 0.000000 3.532655 4.832397 3.936810 3.162698 2.977375 3.646692 2.003299 3.526866 4.786105 3.596032 0.987892 1.574070 3.230326 3.430406 0.000000 5.536097 6.211654 6.646521 4.907907 4.856549 4.703131 4.149468 6.839300 3.765731 3.583538 3.410383 2.434494 0.965003 1.567367 3.732837 0.000000 5.376423 5.659276 6.512695 5.603211 4.168840 3.441145 3.904515 7.391777 0.965381 4.718373 3.929276 3.369491 2.746961 3.175105 4.838823 3.378261 0.000000 5.063696 5.491776 6.226739 5.063865 3.957484 3.393224 3.526104 6.933191 1.547237 4.052860 3.340051 2.618466 1.771923 2.297185 4.165049 2.410504 0.983051 0.000000 3.684512 4.900066 2.828135 3.495025 4.263461 5.294360 4.064650 0.971660 7.926401 5.170732 4.292734 5.024262 6.499746 6.302945 3.603078 7.044984 7.919169 7.388252 0.000000 4.256819 5.472355 3.246252 4.289894 4.644752 5.682813 4.432850 1.536406 8.180020 5.971952 4.606725 5.442907 7.043894 6.947120 3.977270 7.605413 8.277249 7.806772 0.965611 0.000000 3.646021 3.827553 4.958526 2.857674 3.749019 3.589428 3.662343 5.633612 5.080190 0.970586 4.008307 3.417160 2.709791 1.726194 4.166172 3.181710 4.354397 3.682255 6.109350 6.892228 0.000000 3.563471 3.408916 4.948995 3.095811 3.660357 3.291761 3.814267 5.924407 4.999628 1.528432 4.436142 3.909842 3.204585 2.281377 4.733209 3.795773 4.200883 3.721990 6.522214 7.274334 0.977669 0.000000 3.469645 3.299141 4.599927 4.193765 2.527107 1.487926 3.012897 6.002423 3.190103 3.910739 4.035189 3.902065 3.937285 3.743682 4.824301 4.862796 2.738605 3.029612 6.776851 7.167981 3.884544 3.328844 0.000000 4.079664 4.116435 5.235537 4.600421 2.969862 2.018235 3.133713 6.440322 2.265118 4.042600 3.815958 3.519326 3.334407 3.328739 4.689130 4.213243 1.752749 2.137366 7.127078 7.509183 3.869367 3.444175 0.987289 0.000000 3.501470 3.060037 4.763702 4.053849 2.927122 1.965401 3.468828 6.222368 3.812306 3.521976 4.507749 4.257392 4.012086 3.600494 5.195959 4.887458 3.157678 3.323949 7.012402 7.509781 3.382906 2.653429 0.978908 1.571876 0.000000 3.690833 2.883095 5.008024 3.851058 3.820223 3.180416 4.394526 6.444548 5.356770 3.044634 5.424568 5.090359 4.603512 3.846860 5.871404 5.333074 4.562578 4.474298 7.224801 7.891623 2.816192 1.857979 2.770584 3.272258 1.825829 0.000000 3.039131 2.029605 4.257436 3.332731 3.459493 3.001827 4.174111 5.775973 5.810057 3.003780 5.356686 5.181611 5.003159 4.236797 5.714967 5.782538 5.110090 4.994640 6.600264 7.263023 3.079312 2.253269 2.962929 3.655502 2.172449 0.969873 0.000000 4.539302 3.566351 5.797054 4.690412 4.746202 4.080524 5.354874 7.281081 6.060267 3.841800 6.383722 6.019967 5.401752 4.628436 6.826873 6.067297 5.225313 5.207411 8.074485 8.756319 3.520496 2.555607 3.503274 3.991491 2.533812 0.965523 1.547535 0.000000 4.217367 5.563487 4.259120 3.502965 4.209943 5.042682 3.437088 3.125683 6.511522 4.234680 2.735306 3.171595 4.536628 4.569127 1.748251 4.823712 6.517106 5.772252 2.763140 3.237955 4.946201 5.651874 6.334779 6.307066 6.580683 6.918889 6.633981 7.835551 0.000000 4.283800 5.525280 4.492928 3.285934 4.468895 5.231273 3.764427 3.473728 6.763615 3.780909 3.159885 3.350246 4.393970 4.278699 2.229804 4.591241 6.640952 5.824924 3.159308 3.823114 4.469318 5.256958 6.456031 6.431745 6.562825 6.665325 6.409296 7.538334 0.965459 0.000000 3.837286 5.193414 3.596141 3.260143 4.045525 4.988913 3.455212 2.220452 6.948360 4.412928 3.128071 3.725848 5.171670 5.102377 2.222503 5.574961 6.948706 6.280236 1.779767 2.309621 5.241990 5.848182 6.387780 6.504803 6.633366 6.926907 6.511338 7.832647 0.984054 1.545475 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9024,-1.3595,-.2424;-.1613,-2.5403,-.0784;-2.1632,-1.658,-.8038;-1.1038,-.7305,1.0068;-.1687,-.4572,-1.1623;.8533,-.6221,-1.2557;-.3254,.5635,-1.0133;-3.5939,-.5329,-.4233;3.1371,2.1921,-2.0573;.4346,-.0835,1.9313;-.4827,2.0169,-.8102;.26,2.267,-.2166;1.7313,2.3902,.7827;1.6484,1.5936,1.3643;-1.3082,2.1495,-.2841;1.8893,3.1423,1.3663;3.4045,1.6871,-1.2793;2.8468,2.0305,-.5462;-4.2792,.1134,-.1849;-4.75,.2926,-1.0087;1.3364,.1279,2.2211;1.8651,-.6189,1.8767;2.319,-.8236,-1.4147;2.7465,.0657,-1.3816;2.5809,-1.2825,-.5906;2.4774,-2.1465,1.0145;1.6427,-2.6117,.849;3.0869,-2.8056,1.3701;-2.8013,2.3081,.6114;-2.5902,2.151,1.5403;-3.3505,1.5368,.3432; 0.5634531 0.3709160 0.2909481 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= 394 RedAO= T EigKep= 1.37D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 406 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04101294289 -1013.04101294 1 1.009740922169e+03 -4.563856360874e+03 1.459612848785e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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 7.8127 158.70 0.0276 0.000 61 62 0.64229 61 63 -0.19162 -1012.75390098 2 Singlet-A 7.8429 158.08 0.0266 0.000 59 62 0.39760 60 62 0.53726 61 63 0.10843 3 Singlet-A 7.9361 156.23 0.0440 0.000 59 62 0.51987 59 63 0.11605 59 64 0.10385 60 62 -0.36960 60 64 -0.10260 60 65 0.10315 4 Singlet-A 7.9962 155.05 0.0978 0.000 56 62 0.56141 56 63 -0.33538 58 62 0.20586 5 Singlet-A 8.0328 154.35 0.0223 0.000 56 62 -0.20079 58 62 0.62752 58 64 0.14021 6 Singlet-A 8.0532 153.96 0.0638 0.000 57 62 0.66839 7 Singlet-A 8.1714 151.73 0.1034 0.000 54 62 -0.32192 54 63 -0.16368 55 62 0.55977 8 Singlet-A 8.2027 151.15 0.0749 0.000 54 62 0.53078 54 63 0.21438 55 62 0.34949 9 Singlet-A 8.5251 145.43 0.0023 0.000 56 62 -0.10709 60 63 -0.13183 61 62 0.21889 61 63 0.62466 10 Singlet-A 8.5937 144.27 0.0022 0.000 59 63 0.35910 59 64 -0.10511 60 62 -0.14048 60 63 0.54476 61 63 0.11302 11 Singlet-A 8.6468 143.39 0.0150 0.000 59 62 -0.18312 59 63 0.47597 59 65 -0.10400 60 62 0.16378 60 63 -0.22782 60 64 -0.25072 60 65 0.13907 12 Singlet-A 8.6661 143.07 0.0154 0.000 56 62 0.34559 56 63 0.56597 13 Singlet-A 8.7339 141.96 0.0006 0.000 55 63 -0.12604 57 63 0.36347 58 62 -0.10880 58 63 0.25864 59 63 -0.19136 59 64 0.16242 60 63 0.13763 60 64 -0.29697 60 65 0.11491 61 64 -0.16293 14 Singlet-A 8.7440 141.79 0.0005 0.000 55 63 0.16421 57 63 0.52403 58 63 -0.28470 59 63 0.10019 61 64 0.23076 15 Singlet-A 8.7789 141.23 0.0049 0.000 57 63 -0.18122 59 64 0.14907 60 64 -0.24565 61 64 0.53768 61 65 0.13241 16 Singlet-A 8.7891 141.07 0.0023 0.000 57 63 0.11687 58 63 0.49857 59 63 0.20914 60 63 -0.18048 60 64 0.22023 61 64 0.20984 17 Singlet-A 8.8116 140.71 0.0318 0.000 59 64 0.56490 60 64 0.34690 18 Singlet-A 8.8741 139.71 0.0286 0.000 54 63 -0.12524 55 62 -0.13809 55 63 0.34718 58 62 -0.14334 58 64 0.48399 58 66 0.11898 59 64 0.10323 19 Singlet-A 8.9167 139.05 0.0139 0.000 54 62 -0.23726 54 63 0.46341 54 64 -0.18205 55 63 -0.15317 57 64 -0.14177 58 63 -0.15152 58 64 0.24813 20 Singlet-A 8.9339 138.78 0.0031 0.000 53 62 -0.11789 54 62 -0.12277 54 63 0.27832 55 63 0.46353 55 64 0.10852 58 63 0.17673 58 64 -0.25775 59 64 0.10179 61 65 -0.12277 PT7210.700S Fri Sep 30 01:40:28 2022 -24.65612 -24.65554 -24.65514 -19.15871 -19.14276 -19.13242 -19.13161 -19.12688 -19.12536 -19.12493 -19.12473 -19.12406 -6.87413 -1.21282 -1.16960 -1.16741 -1.06006 -1.03338 -1.02706 -1.02401 -1.01949 -1.01360 -1.00741 -1.00331 -1.00087 -0.59785 -0.57805 -0.55692 -0.54660 -0.54447 -0.54152 -0.53500 -0.53425 -0.53174 -0.53060 -0.52460 -0.51303 -0.50390 -0.44201 -0.43900 -0.43405 -0.43056 -0.42807 -0.41802 -0.41058 -0.40399 -0.40263 -0.39549 -0.39389 -0.38420 -0.38064 -0.37520 -0.36841 -0.33855 -0.33437 -0.33009 -0.32991 -0.32932 -0.32482 -0.32332 -0.32208 -0.00497 0.01461 0.02352 0.03271 0.05438 0.06289 0.06918 0.08122 0.09234 0.10107 0.10998 0.11326 0.12455 0.12752 0.13217 0.13630 0.14677 0.15089 0.15576 0.15993 0.16233 0.16452 0.17151 0.17674 0.18952 0.19261 0.19432 0.19920 0.20372 0.20632 0.21088 0.21740 0.22494 0.22838 0.23254 0.23906 0.24444 0.24863 0.25017 0.25645 0.25766 0.26469 0.26713 0.27598 0.27948 0.28726 0.28867 0.29298 0.29517 0.29758 0.29994 0.30650 0.31629 0.32025 0.32809 0.33054 0.34184 0.35304 0.36028 0.36341 0.38013 0.38349 0.40232 0.41256 0.43117 0.43571 0.44924 0.45825 0.48070 0.48274 0.49335 0.50090 0.51400 0.52162 0.52476 0.53219 0.53757 0.54887 0.55959 0.56907 0.57812 0.58602 0.59558 0.59794 0.60194 0.61355 0.62001 0.63217 0.65378 0.66125 0.67338 0.68044 0.69867 0.71122 0.72256 0.78410 0.92560 0.93907 0.94891 0.96431 0.96569 0.97323 0.98498 0.99232 0.99720 1.00646 1.00972 1.02466 1.02937 1.04226 1.05853 1.06261 1.06738 1.07028 1.08464 1.09106 1.09714 1.11030 1.11201 1.11491 1.12288 1.13454 1.14274 1.15543 1.18543 1.22840 1.23595 1.25559 1.26811 1.28120 1.28999 1.29712 1.30605 1.31694 1.31960 1.33181 1.33658 1.34506 1.35296 1.35888 1.36582 1.36972 1.38488 1.39179 1.39607 1.41094 1.41364 1.41749 1.42865 1.43628 1.44345 1.45828 1.46516 1.48172 1.49293 1.50667 1.51483 1.53524 1.54542 1.56649 1.57750 1.58608 1.59791 1.61258 1.62819 1.63255 1.65053 1.65899 1.67498 1.68788 1.69407 1.71284 1.73009 1.74066 1.74708 1.77106 1.79674 1.82208 1.84427 1.86374 1.88814 1.99378 1.99759 2.02168 2.02636 2.03130 2.04213 2.05108 2.10287 2.13947 2.17395 2.18923 2.22114 2.22840 2.25393 2.27870 2.31096 2.32229 2.33503 2.33675 2.36481 2.37795 2.41140 2.43518 2.44978 2.47606 2.52645 2.57487 2.59063 2.61957 2.62603 2.66211 2.69433 2.70051 2.70714 2.72680 2.74311 2.75826 2.79184 2.82174 2.84568 2.87085 2.89925 2.93577 3.07597 3.08185 3.08749 3.08891 3.09930 3.10748 3.12037 3.12567 3.12806 3.15334 3.15552 3.16959 3.17491 3.18124 3.19367 3.21415 3.23848 3.27884 3.29877 3.30281 3.30615 3.32004 3.32754 3.33275 3.33737 3.36964 3.48392 3.62500 3.66693 3.68654 3.69312 3.69985 3.71584 3.72218 3.75011 3.77404 3.79334 3.81284 3.81731 3.82054 3.82886 3.84936 3.88025 3.89498 3.89759 3.91289 3.91378 3.92808 3.93396 3.94100 3.94490 3.95335 3.95884 3.97124 4.08670 4.22942 4.24466 4.37108 4.64877 4.65001 4.97797 4.99647 5.00524 5.00994 5.01496 5.03640 5.04555 5.08369 5.11421 5.36986 5.38126 5.39925 5.40643 5.41809 5.42628 5.46341 5.47563 5.59432 5.62488 5.63529 5.65404 5.66304 5.66963 5.68202 5.72367 5.74334 5.81118 6.32006 6.33446 6.38885 6.41348 6.43365 6.45666 6.51704 6.62313 6.66265 14.55304 49.87786 49.88165 49.89523 49.91068 49.91351 49.92475 49.93353 49.95739 49.98336 66.82389 66.84523 66.85492 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F 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 1.029533 -0.460036 -0.395871 -0.419773 -0.949570 0.578251 0.574936 0.338764 0.307044 0.280243 -0.861628 0.422335 -0.744490 0.391002 0.461114 0.351286 -0.715721 0.403627 -0.683195 0.322624 -0.638790 0.370209 -0.792459 0.440450 0.382077 -0.687550 0.320994 0.373901 -0.708490 0.295373 0.413809 -0.00000 4.1994 2.0715 2.3441 5.2365 -84.8631 -75.5007 -83.0804 -4.8093 11.1623 -3.5056 -3.7151 5.6474 -1.9323 -4.8093 11.1623 -3.5056 -24.4208 -8.6281 -8.3687 85.1621 -29.6867 -9.0431 -10.9209 19.1846 43.6275 -22.0261 -2624.5819 -1297.3331 -694.1345 -145.0785 323.3874 45.6691 -11.0540 -36.0513 -21.9414 -605.4813 -447.3033 -270.4045 -70.7763 55.0938 14.5325 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-196 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF35 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0410129 RMSD=1.037e-09 PG=C01 [X(B1F3H18O9)] 0 -1.0421932623 -0.6178898426 1.0872602521 0 -2.0829302676 -1.3554696135 0.5014071719 0 -1.2796945086 -0.4682259764 2.4711588563 0 0.1903564261 -1.2863647422 0.9122037857 0 -0.9947152398 0.7249753289 0.460259765 0 -1.4269104641 0.8122830801 -0.4810234352 0 -0.0551837442 1.1779551705 0.4346583791 0 0.1797374879 -0.2756622317 3.6072041539 0 -0.1558070346 3.32699562 -2.8973830341 0 0.8374023566 -1.4993526372 -0.8699082866 0 1.2616743744 1.8372189167 0.3367984804 0 1.6039371329 1.5792165154 -0.5479737604 0 1.8868976074 0.9958403879 -2.2088055736 0 1.5823164892 0.0560462709 -2.1479363631 0 1.8548799719 1.4015777065 0.9957781434 0 2.769696102 0.9748654009 -2.5979802125 0 -0.2048027118 2.4334357265 -3.2594751435 0 0.6049124818 1.9802073361 -2.934922138 0 0.9955426341 -0.166849432 4.1236767903 0 0.8072278842 0.5541003786 4.7378207599 0 0.9449797305 -1.517233205 -1.8343480408 0 0.0289957096 -1.6147856767 -2.1619055888 0 -2.0320984488 0.9780963739 -1.8301624448 0 -1.4034306774 1.5101543805 -2.3746173431 0 -2.0177025584 0.0733967626 -2.2037573346 0 -1.8160717314 -1.7358373242 -2.3440006117 0 -2.0765229237 -1.9582436482 -1.4366116413 0 -2.3013901401 -2.3407048725 -2.9191843731 0 2.8319604001 0.6120791781 2.2116671384 0 3.1583583954 -0.208319607 1.8211273589 0 2.2001543437 0.3258495758 2.9097048879 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0422,-.6179,1.0873;-2.0829,-1.3555,.5014;-1.2797,-.4682,2.4712;.1904,-1.2864,.9122;-.9947,.725,.4603;-1.4269,.8123,-.481;-.0552,1.178,.4347;.1797,-.2757,3.6072;-.1558,3.327,-2.8974;.8374,-1.4994,-.8699;1.2617,1.8372,.3368;1.6039,1.5792,-.548;1.8869,.9958,-2.2088;1.5823,.056,-2.1479;1.8549,1.4016,.9958;2.7697,.9749,-2.598;-.2048,2.4334,-3.2595;.6049,1.9802,-2.9349;.9955,-.1668,4.1237;.8072,.5541,4.7378;.945,-1.5172,-1.8343;.029,-1.6148,-2.1619;-2.0321,.9781,-1.8302;-1.4034,1.5102,-2.3746;-2.0177,.0734,-2.2038;-1.8161,-1.7358,-2.344;-2.0765,-1.9582,-1.4366;-2.3014,-2.3407,-2.9192;2.832,.6121,2.2117;3.1584,-.2083,1.8211;2.2002,.3258,2.9097; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #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-BF3 CONF35 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 2.7500000 6.7500000 6.7500000 6.7500000 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 747 A 669 A 669 952 747 61 61 1081.4823994388 31 31 31 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) -0.0332518602 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.403703 0.000000 1.412084 2.304845 0.000000 1.413040 2.311139 2.293631 0.000000 1.482792 2.348224 2.355559 2.377843 0.000000 2.157062 2.468741 3.221297 2.993486 1.039437 0.000000 2.150613 3.245682 2.890791 2.522144 1.043343 1.689326 0.000000 2.821410 3.991444 1.859468 2.878308 3.504836 4.525323 3.497605 0.000000 5.676723 6.098447 6.669938 5.992985 4.329901 3.711910 3.966232 7.443211 0.000000 2.853132 3.229482 4.087548 1.907867 3.173899 3.259142 3.109113 4.687694 5.328298 0.000000 3.449429 4.626741 4.040931 3.351953 2.518655 2.991290 1.475913 4.041090 3.832573 3.573354 0.000000 3.808316 4.827688 4.650002 3.513102 2.915349 3.127092 1.969583 4.768063 3.416307 3.188856 0.983123 0.000000 4.695503 5.351023 5.837197 4.222252 3.937127 3.741691 3.285232 6.193310 3.175069 3.019946 2.752984 1.782907 0.000000 4.220040 4.737661 5.459122 3.619956 3.727096 3.522207 3.257281 5.932866 3.779134 2.146513 3.073970 2.209162 0.989792 0.000000 3.532655 4.832397 3.936810 3.162698 2.977375 3.646692 2.003299 3.526866 4.786105 3.596032 0.987892 1.574070 3.230326 3.430406 0.000000 5.536097 6.211654 6.646521 4.907907 4.856549 4.703131 4.149468 6.839300 3.765731 3.583538 3.410383 2.434494 0.965003 1.567367 3.732837 0.000000 5.376423 5.659276 6.512695 5.603211 4.168840 3.441145 3.904515 7.391777 0.965381 4.718373 3.929276 3.369491 2.746961 3.175105 4.838823 3.378261 0.000000 5.063696 5.491776 6.226739 5.063865 3.957484 3.393224 3.526104 6.933191 1.547237 4.052860 3.340051 2.618466 1.771923 2.297185 4.165049 2.410504 0.983051 0.000000 3.684512 4.900066 2.828135 3.495025 4.263461 5.294360 4.064650 0.971660 7.926401 5.170732 4.292734 5.024262 6.499746 6.302945 3.603078 7.044984 7.919169 7.388252 0.000000 4.256819 5.472355 3.246252 4.289894 4.644752 5.682813 4.432850 1.536406 8.180020 5.971952 4.606725 5.442907 7.043894 6.947120 3.977270 7.605413 8.277249 7.806772 0.965611 0.000000 3.646021 3.827553 4.958526 2.857674 3.749019 3.589428 3.662343 5.633612 5.080190 0.970586 4.008307 3.417160 2.709791 1.726194 4.166172 3.181710 4.354397 3.682255 6.109350 6.892228 0.000000 3.563471 3.408916 4.948995 3.095811 3.660357 3.291761 3.814267 5.924407 4.999628 1.528432 4.436142 3.909842 3.204585 2.281377 4.733209 3.795773 4.200883 3.721990 6.522214 7.274334 0.977669 0.000000 3.469645 3.299141 4.599927 4.193765 2.527107 1.487926 3.012897 6.002423 3.190103 3.910739 4.035189 3.902065 3.937285 3.743682 4.824301 4.862796 2.738605 3.029612 6.776851 7.167981 3.884544 3.328844 0.000000 4.079664 4.116435 5.235537 4.600421 2.969862 2.018235 3.133713 6.440322 2.265118 4.042600 3.815958 3.519326 3.334407 3.328739 4.689130 4.213243 1.752749 2.137366 7.127078 7.509183 3.869367 3.444175 0.987289 0.000000 3.501470 3.060037 4.763702 4.053849 2.927122 1.965401 3.468828 6.222368 3.812306 3.521976 4.507749 4.257392 4.012086 3.600494 5.195959 4.887458 3.157678 3.323949 7.012402 7.509781 3.382906 2.653429 0.978908 1.571876 0.000000 3.690833 2.883095 5.008024 3.851058 3.820223 3.180416 4.394526 6.444548 5.356770 3.044634 5.424568 5.090359 4.603512 3.846860 5.871404 5.333074 4.562578 4.474298 7.224801 7.891623 2.816192 1.857979 2.770584 3.272258 1.825829 0.000000 3.039131 2.029605 4.257436 3.332731 3.459493 3.001827 4.174111 5.775973 5.810057 3.003780 5.356686 5.181611 5.003159 4.236797 5.714967 5.782538 5.110090 4.994640 6.600264 7.263023 3.079312 2.253269 2.962929 3.655502 2.172449 0.969873 0.000000 4.539302 3.566351 5.797054 4.690412 4.746202 4.080524 5.354874 7.281081 6.060267 3.841800 6.383722 6.019967 5.401752 4.628436 6.826873 6.067297 5.225313 5.207411 8.074485 8.756319 3.520496 2.555607 3.503274 3.991491 2.533812 0.965523 1.547535 0.000000 4.217367 5.563487 4.259120 3.502965 4.209943 5.042682 3.437088 3.125683 6.511522 4.234680 2.735306 3.171595 4.536628 4.569127 1.748251 4.823712 6.517106 5.772252 2.763140 3.237955 4.946201 5.651874 6.334779 6.307066 6.580683 6.918889 6.633981 7.835551 0.000000 4.283800 5.525280 4.492928 3.285934 4.468895 5.231273 3.764427 3.473728 6.763615 3.780909 3.159885 3.350246 4.393970 4.278699 2.229804 4.591241 6.640952 5.824924 3.159308 3.823114 4.469318 5.256958 6.456031 6.431745 6.562825 6.665325 6.409296 7.538334 0.965459 0.000000 3.837286 5.193414 3.596141 3.260143 4.045525 4.988913 3.455212 2.220452 6.948360 4.412928 3.128071 3.725848 5.171670 5.102377 2.222503 5.574961 6.948706 6.280236 1.779767 2.309621 5.241990 5.848182 6.387780 6.504803 6.633366 6.926907 6.511338 7.832647 0.984054 1.545475 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9024,-1.3595,-.2424;-.1613,-2.5403,-.0784;-2.1632,-1.658,-.8038;-1.1038,-.7305,1.0068;-.1687,-.4572,-1.1623;.8533,-.6221,-1.2557;-.3254,.5635,-1.0133;-3.5939,-.5329,-.4233;3.1371,2.1921,-2.0573;.4346,-.0835,1.9313;-.4827,2.0169,-.8102;.26,2.267,-.2166;1.7313,2.3902,.7827;1.6484,1.5936,1.3643;-1.3082,2.1495,-.2841;1.8893,3.1423,1.3663;3.4045,1.6871,-1.2793;2.8468,2.0305,-.5462;-4.2792,.1134,-.1849;-4.75,.2926,-1.0087;1.3364,.1279,2.2211;1.8651,-.6189,1.8767;2.319,-.8236,-1.4147;2.7465,.0657,-1.3816;2.5809,-1.2825,-.5906;2.4774,-2.1465,1.0145;1.6427,-2.6117,.849;3.0869,-2.8056,1.3701;-2.8013,2.3081,.6114;-2.5902,2.151,1.5403;-3.3505,1.5368,.3432; 0.5634531 0.3709160 0.2909481 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= 669 RedAO= T EigKep= 3.57D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 741 736 741 741 741 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04797716232 -1013.08703195185 -0.039054789535 -1013.08720677361 -0.000174821761 -1013.08736364723 -0.000156873615 -1013.08737380526 -0.000010158034 -1013.08737470851 -0.000000903251 -1013.08737474246 -0.000000033947 -1013.08737475382 -0.000000011361 -1013.08737475385 -0.000000000026 -1013.08737475394 -0.000000000093 -1013.08737475 10 1.009614792168e+03 -4.564191253973e+03 1.460027510074e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT3398.100S Fri Sep 30 01:48:12 2022 -24.65404 -24.65362 -24.65292 -19.15668 -19.14246 -19.13212 -19.13128 -19.12651 -19.12519 -19.12455 -19.12446 -19.12386 -6.86365 -1.20886 -1.16635 -1.16427 -1.05778 -1.03238 -1.02608 -1.02292 -1.01839 -1.01242 -1.00631 -1.00216 -0.99971 -0.59434 -0.57573 -0.55559 -0.54547 -0.54201 -0.53990 -0.53381 -0.53306 -0.53062 -0.52944 -0.52286 -0.51021 -0.50119 -0.44128 -0.43851 -0.43355 -0.42953 -0.42712 -0.41767 -0.41012 -0.40342 -0.40196 -0.39532 -0.39369 -0.38400 -0.38007 -0.37501 -0.36780 -0.33880 -0.33433 -0.33028 -0.32978 -0.32940 -0.32507 -0.32350 -0.32230 -0.00550 0.01381 0.02256 0.03162 0.05281 0.06130 0.06726 0.07881 0.08994 0.09947 0.10850 0.11122 0.12267 0.12607 0.12959 0.13464 0.14486 0.14868 0.15356 0.15801 0.15984 0.16263 0.16769 0.17448 0.18588 0.18988 0.19143 0.19417 0.19956 0.20240 0.20688 0.21396 0.21895 0.22267 0.22783 0.23455 0.23989 0.24257 0.24453 0.25168 0.25413 0.25654 0.26020 0.27145 0.27644 0.28047 0.28290 0.28404 0.28796 0.29187 0.29417 0.29684 0.30277 0.31049 0.31736 0.32056 0.33455 0.33961 0.34961 0.35656 0.36549 0.37705 0.37778 0.39346 0.40869 0.41727 0.42367 0.43149 0.43224 0.44400 0.45515 0.46191 0.47585 0.48242 0.48570 0.49469 0.49633 0.50274 0.51122 0.52795 0.53353 0.53738 0.54650 0.55279 0.56322 0.56903 0.57050 0.57847 0.58512 0.59536 0.60065 0.61405 0.61773 0.62650 0.63081 0.64167 0.64684 0.66122 0.66431 0.67268 0.67808 0.68961 0.69241 0.70516 0.71218 0.71688 0.72018 0.72576 0.74466 0.75006 0.75724 0.75959 0.77755 0.80043 0.81165 0.81769 0.81969 0.82332 0.82614 0.83458 0.84518 0.85521 0.86182 0.86810 0.87276 0.88010 0.88954 0.90132 0.90447 0.92415 0.93187 0.93790 0.94340 0.95907 0.96313 0.96559 0.96957 0.97925 0.98376 0.98849 1.00079 1.00520 1.01178 1.01458 1.02473 1.02830 1.03225 1.03968 1.04408 1.05753 1.05961 1.06499 1.07624 1.08123 1.08393 1.09265 1.09990 1.10131 1.11067 1.11329 1.11609 1.13195 1.14551 1.14690 1.15375 1.16067 1.16827 1.17633 1.19157 1.19555 1.19680 1.20264 1.20978 1.21499 1.22567 1.23649 1.25051 1.25777 1.25842 1.27196 1.28456 1.29526 1.30212 1.31214 1.31656 1.32000 1.32964 1.33935 1.34698 1.35114 1.36163 1.37544 1.38025 1.38516 1.39138 1.39277 1.40179 1.41018 1.42072 1.43367 1.44217 1.44422 1.45719 1.47412 1.47631 1.49462 1.50368 1.50639 1.51115 1.52311 1.53554 1.54467 1.55370 1.55739 1.56216 1.57241 1.58487 1.58679 1.60743 1.60815 1.61301 1.62186 1.63812 1.64711 1.66328 1.67219 1.67980 1.70832 1.70983 1.72640 1.74563 1.75129 1.76158 1.76907 1.78373 1.79827 1.82355 1.83423 1.85812 1.86743 1.89232 1.89915 1.92487 1.95346 1.96610 1.96991 1.99555 2.05003 2.06050 2.08151 2.10324 2.10946 2.13777 2.17408 2.19484 2.20552 2.23529 2.24707 2.25038 2.26177 2.28077 2.29169 2.32011 2.33006 2.33945 2.36471 2.41233 2.45498 2.51714 2.57916 2.61308 2.65139 2.68154 2.68925 2.72226 2.73539 2.75150 2.75861 2.77588 2.78598 2.79205 2.81092 2.81711 2.83885 2.85703 2.85977 2.87719 2.92026 2.94702 2.96584 3.00129 3.06964 3.08773 3.11931 3.13108 3.14507 3.15061 3.17636 3.18354 3.20078 3.21753 3.22934 3.24456 3.26362 3.27617 3.28789 3.30095 3.30736 3.32481 3.34042 3.35379 3.36240 3.37808 3.39323 3.40598 3.40984 3.42611 3.43976 3.44888 3.45417 3.45985 3.46469 3.47927 3.48635 3.49163 3.49913 3.50579 3.51067 3.53177 3.53395 3.54250 3.54832 3.55655 3.58029 3.60422 3.61833 3.62793 3.66961 3.70093 3.71240 3.74879 3.79658 3.80054 3.80691 3.82688 3.86757 3.93591 3.97402 3.99087 4.02509 4.03200 4.03711 4.05646 4.05933 4.07309 4.10288 4.10605 4.12931 4.13288 4.15285 4.18143 4.19040 4.20430 4.21308 4.22029 4.24652 4.26740 4.27756 4.30356 4.31391 4.32987 4.33825 4.36712 4.38375 4.42068 4.43123 4.46269 4.58791 4.62971 4.63864 4.64682 4.65008 4.66308 4.67214 4.70150 4.70499 4.71537 4.71947 4.73453 4.73704 4.74214 4.75818 4.77025 4.78056 4.79826 4.82523 4.83778 4.84762 4.85260 4.86194 4.87931 4.88397 4.89246 4.90780 4.93049 4.95887 4.97117 4.98037 5.01545 5.04606 5.04673 5.05556 5.05979 5.07429 5.08235 5.08925 5.12478 5.13246 5.14538 5.14691 5.16413 5.17296 5.19088 5.19932 5.21728 5.22898 5.23522 5.24343 5.26614 5.27599 5.28484 5.29722 5.30462 5.30895 5.31622 5.32739 5.34165 5.35533 5.36676 5.36840 5.37526 5.39265 5.40040 5.41014 5.41672 5.42674 5.43635 5.44031 5.44676 5.46229 5.46802 5.48192 5.48739 5.49650 5.51823 5.52625 5.55625 5.55647 5.57431 5.57882 5.58102 5.59060 5.59417 5.59885 5.61552 5.63358 5.65548 5.67319 5.68151 5.68834 5.69934 5.72071 5.73336 5.74300 5.76400 5.77960 5.78875 5.79763 5.80961 5.81635 5.84390 5.90509 5.91194 5.91981 5.94527 5.97953 6.10592 6.43566 6.49289 6.51526 6.51989 6.55031 6.60516 6.63965 6.64438 6.65100 6.66684 6.69031 6.71142 6.72499 6.74693 6.78505 6.80412 6.86452 6.88234 6.91779 6.93191 6.93903 6.94971 6.96092 6.96646 6.97971 7.00290 7.00782 7.01329 7.02351 7.03027 7.04335 7.05740 7.08686 7.09475 7.09700 7.13289 7.13696 7.15645 7.16970 7.22658 7.36299 7.37956 7.40023 7.45522 7.47129 7.66373 8.05041 8.06753 14.35376 14.37423 14.37970 14.38803 14.39268 14.39366 14.39575 14.39976 14.40368 14.40936 14.43014 14.43616 14.44336 14.44478 14.44985 14.45121 14.45653 14.46048 14.46942 14.47551 14.47939 14.48399 14.49760 14.50950 14.51533 14.52540 14.59263 14.66268 14.66840 14.67149 14.67551 14.67831 14.68763 14.71216 14.72089 14.76457 14.91557 15.04298 15.04529 15.05411 15.06826 15.06984 15.07868 15.08137 15.09444 16.01414 19.34374 19.36183 19.36330 19.36776 19.38083 19.39128 19.40321 19.43159 19.45795 19.47033 19.53048 19.57149 19.58913 19.62060 19.63710 50.00982 50.01774 50.02344 50.02503 50.04245 50.05808 50.07273 50.09552 50.15285 66.98584 67.06529 67.07216 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F 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 1.219941 -0.383678 -0.494770 -0.452118 -1.246029 0.710357 0.739789 0.399449 0.286854 0.333008 -1.031732 0.478297 -0.775025 0.469963 0.525594 0.310507 -0.783376 0.472859 -0.732327 0.299039 -0.745614 0.394809 -0.950686 0.513751 0.420359 -0.653874 0.336091 0.333343 -0.744203 0.275785 0.473636 -0.00000 4.2339 2.1580 2.2414 5.2542 -83.3432 -74.9536 -82.2176 -4.9953 10.8194 -3.3463 -3.1718 5.2179 -2.0461 -4.9953 10.8194 -3.3463 -22.4829 -7.0556 -8.3594 82.6259 -28.1747 -8.4090 -9.7470 19.0610 42.4335 -21.2433 -2587.1532 -1290.7538 -686.5169 -145.7664 312.4615 41.6551 -9.6128 -35.1863 -20.5116 -601.0804 -443.8693 -269.7869 -71.1547 54.9336 14.2321 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-196 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF35water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0873748 RMSD=2.299e-09 Dipole=0.7552975,-0.0483643,-1.9236381 Quadrupole=-0.9232696,0.7874773,0.1357924,5.6219903,-1.1821204,7.899372 PG=C01 [X(B1F3H18O9)] 0 -1.0421932623 -0.6178898426 1.0872602521 0 -2.0829302676 -1.3554696135 0.5014071719 0 -1.2796945086 -0.4682259764 2.4711588563 0 0.1903564261 -1.2863647422 0.9122037857 0 -0.9947152398 0.7249753289 0.460259765 0 -1.4269104641 0.8122830801 -0.4810234352 0 -0.0551837442 1.1779551705 0.4346583791 0 0.1797374879 -0.2756622317 3.6072041539 0 -0.1558070346 3.32699562 -2.8973830341 0 0.8374023566 -1.4993526372 -0.8699082866 0 1.2616743744 1.8372189167 0.3367984804 0 1.6039371329 1.5792165154 -0.5479737604 0 1.8868976074 0.9958403879 -2.2088055736 0 1.5823164892 0.0560462709 -2.1479363631 0 1.8548799719 1.4015777065 0.9957781434 0 2.769696102 0.9748654009 -2.5979802125 0 -0.2048027118 2.4334357265 -3.2594751435 0 0.6049124818 1.9802073361 -2.934922138 0 0.9955426341 -0.166849432 4.1236767903 0 0.8072278842 0.5541003786 4.7378207599 0 0.9449797305 -1.517233205 -1.8343480408 0 0.0289957096 -1.6147856767 -2.1619055888 0 -2.0320984488 0.9780963739 -1.8301624448 0 -1.4034306774 1.5101543805 -2.3746173431 0 -2.0177025584 0.0733967626 -2.2037573346 0 -1.8160717314 -1.7358373242 -2.3440006117 0 -2.0765229237 -1.9582436482 -1.4366116413 0 -2.3013901401 -2.3407048725 -2.9191843731 0 2.8319604001 0.6120791781 2.2116671384 0 3.1583583954 -0.208319607 1.8211273589 0 2.2001543437 0.3258495758 2.9097048879