Gaussian 16 GINC-CIBELES2-248 LAMSABHI Optimization 9Agua-BF3 CONF109 gas 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 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:-.0977,-2.0139,-.4213;-1.0222,-2.8868,-.9149;-.2959,-1.7933,.9496;1.2175,-2.4289,-.6371;-.2524,-.6966,-1.1634;-1.164,-.2791,-1.1176;.4783,.0385,-1.0255;-2.2398,1.7419,.7947;-1.3984,2.4095,-3.3505;2.2439,-2.4583,2.2554;1.4263,1.1138,-.8216;.9696,1.9748,-.742;-2.5196,.5693,-1.069;-2.4132,1.3226,-1.7076;1.9138,.9715,.0152;-3.3041,.0778,-1.3227;-1.9179,2.6414,-2.578;-1.2915,3.0585,-1.9506;-1.648,2.3305,1.2776;-1.1068,1.7411,1.8576;2.8282,-2.0645,1.6026;2.4268,-2.3072,.7534;-.1942,3.3298,-.5755;-.7555,3.0047,.2015;.0842,4.2245,-.3697;2.5381,.5578,1.6277;2.7004,-.4224,1.6456;3.3407,.9753,1.946;-.1198,.6141,2.6522;.8191,.7311,2.4378;-.3398,-.2464,2.2789; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212094/Gau-21391.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212094/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF109 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF109 gas 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 R33 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 18 19 19 20 21 21 23 23 26 26 26 29 29 2 3 4 5 22 6 7 13 11 19 17 21 12 15 23 14 16 17 26 18 23 20 24 29 22 27 24 25 27 28 30 30 31 1.3639 1.4026 1.396 1.5199 1.8468 1.0038 1.0456 1.5999 1.4479 0.9643 0.9594 0.9606 0.9778 0.9788 1.7939 0.9933 0.9598 1.6559 1.7779 0.9798 1.78 0.9883 1.5521 1.6958 0.9701 1.6476 1.0122 0.9594 0.9938 0.959 1.9082 0.9701 0.9634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 17 8 8 20 10 10 22 4 12 12 12 18 18 24 15 15 15 27 27 28 20 20 30 26 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 18 19 19 19 21 21 21 22 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 30 3 4 5 4 5 5 22 6 7 7 12 15 15 14 16 16 14 18 18 23 20 24 24 22 27 27 21 18 24 25 24 25 25 27 28 30 28 30 30 30 31 31 29 111.0162 113.1032 108.0021 109.3287 109.0602 106.1418 118.7468 115.505 118.2819 109.6508 111.0718 109.7831 106.9228 106.968 114.3912 107.8185 113.1248 105.7966 101.1652 162.4875 105.4234 105.7167 110.5538 103.9226 110.102 103.8955 161.1686 102.3051 100.862 122.4203 101.6657 119.1254 107.201 107.6502 119.5805 92.7269 106.6581 103.2389 124.9945 112.3072 106.2111 104.067 162.6909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 11 13 11 19 19 21 5 5 11 13 11 19 19 21 6 7 12 14 15 20 24 27 6 7 12 14 15 20 24 27 13 11 23 17 26 29 23 26 13 11 23 17 26 29 23 26 12 8 6 7 1 2 1 1 12 8 6 7 1 2 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 172.7571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.8218 167.4738 169.265 171.4161 172.8436 173.0872 174.4899 178.0655 181.3139 177.974 187.7594 185.7048 176.0952 176.1817 179.2116 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 7 15 15 15 7 7 7 12 12 12 6 6 16 16 9 14 17 17 17 8 8 8 20 20 20 8 8 24 24 10 27 10 10 10 22 22 22 15 27 28 20 31 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 17 17 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 26 26 26 29 29 4 4 4 5 5 5 5 5 5 22 11 11 11 11 13 13 13 13 23 23 23 23 23 23 26 26 26 26 26 26 17 17 17 17 18 18 23 23 23 23 23 23 23 23 23 29 29 29 29 22 22 26 26 26 26 26 26 30 30 30 30 30 22 22 22 6 7 6 7 6 7 21 12 15 12 15 14 16 14 16 18 24 25 18 24 25 27 28 30 27 28 30 9 18 9 18 23 23 12 24 25 12 18 25 12 18 25 30 31 30 31 4 4 15 28 30 15 28 30 29 29 29 26 26 -134.9517 -10.7003 106.8023 57.1231 -170.0495 -63.6233 69.2041 178.6953 -48.4773 -13.5947 -137.6163 -20.125 -3.1368 114.3545 -173.2102 -53.999 50.8401 170.0513 -46.2459 57.1128 175.4986 -162.9887 -59.6299 58.7558 42.1206 165.3908 -61.6113 159.7616 -76.9682 56.0297 39.5689 -70.7759 -85.3413 164.3139 -103.0505 15.1047 54.8043 -49.1991 -166.6319 -81.5982 22.2444 148.525 30.4976 134.3402 -99.3792 121.733 10.2612 10.4733 -100.9985 63.1842 -52.0359 -116.8477 113.0888 -20.904 -7.0973 -137.1608 88.8463 58.1703 -50.6767 -172.2896 -94.869 19.5806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1081.9628191119 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= 1.54D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 30 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00091 0.00270 0.00348 0.00422 0.00459 0.00559 0.00626 0.00653 0.00823 0.01050 0.01203 0.01302 0.01470 0.01654 0.01818 0.02037 0.02448 0.02768 0.02979 0.03097 0.03498 0.03586 0.03623 0.04185 0.04403 0.04490 0.04683 0.04989 0.05104 0.05309 0.05778 0.06007 0.06286 0.06494 0.06622 0.06761 0.07184 0.07338 0.07830 0.07963 0.08141 0.08328 0.08581 0.09203 0.09373 0.09491 0.10083 0.10259 0.10659 0.11061 0.11226 0.11504 0.11960 0.12068 0.13043 0.13729 0.15635 0.16580 0.17443 0.17891 0.19412 0.19957 0.21534 0.29197 0.34209 0.39459 0.43650 0.44514 0.45788 0.46346 0.47732 0.47824 0.49291 0.49795 0.50271 0.51292 0.52402 0.53214 0.54655 0.55270 0.55442 0.55590 0.55650 0.56494 0.58744 0.60998 -5.26082244e-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 R33 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 D57 D58 D59 D60 D61 D62 2.58756 2.67508 2.65073 2.88109 3.41602 1.88251 1.95205 3.12519 2.82857 1.83239 1.81782 1.81981 1.84762 1.85086 3.45545 1.87315 1.81928 3.21341 3.40144 1.85501 3.39384 1.86549 3.01579 3.28668 1.84135 3.18241 1.90690 1.81799 1.87674 1.81796 3.65015 1.83665 1.83236 1.94540 1.99112 1.87400 1.90178 1.89801 1.84898 2.04164 2.00621 2.06779 1.93135 1.96546 1.95559 1.87306 1.81841 2.04716 1.89018 2.11081 1.86306 1.83950 2.83052 1.84457 1.87337 1.94038 1.82652 2.00302 1.87315 2.89677 1.73348 1.70767 2.19475 1.76633 2.10398 1.87799 1.87729 2.12163 1.52514 1.86507 1.79852 2.22899 2.02038 1.88292 1.81754 2.80154 3.00735 3.11749 2.86664 2.88469 2.94909 3.02526 2.96351 2.98910 3.08846 3.18650 3.12163 3.31850 3.20216 3.05413 3.07128 3.13167 -2.39632 -0.21001 1.82931 0.91172 -3.03229 -1.19549 1.14369 3.04584 -0.89817 -0.33258 -2.47694 -0.36252 -0.10098 2.01344 -2.90735 -0.82589 0.97884 3.06030 -0.81449 0.96153 3.02024 -2.91204 -1.13603 0.92269 0.74815 2.91746 -1.03411 2.86559 -1.24829 1.08332 0.80284 -1.22986 -1.41462 2.83586 -2.21820 0.04677 1.23638 -0.50876 -2.57435 -1.44164 0.30087 2.53838 0.52847 2.27098 -1.77470 2.15796 0.16507 0.17811 -1.81478 1.34747 -0.78795 -2.16707 1.79985 -0.60389 -0.17917 -2.49544 1.38401 0.96191 -0.91300 -3.07281 -1.61141 0.45224 0.00008 -0.00005 0.00009 0.00009 -0.00007 0.00001 0.00002 -0.00003 0.00000 0.00005 0.00002 0.00002 0.00003 0.00002 -0.00001 0.00005 0.00003 0.00001 0.00001 0.00008 -0.00004 0.00003 -0.00002 0.00001 0.00004 0.00004 0.00005 0.00003 -0.00001 0.00001 -0.00003 0.00003 0.00005 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00002 -0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00004 -0.00002 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00005 0.00016 -0.00011 -0.00022 0.00039 0.00003 0.00004 -0.00003 -0.00016 -0.00002 0.00001 0.00001 -0.00001 0.00004 0.00018 0.00001 0.00000 -0.00034 -0.00038 -0.00004 0.00004 0.00001 0.00006 -0.00034 -0.00003 -0.00006 0.00004 0.00001 -0.00002 0.00001 -0.00013 -0.00003 -0.00003 0.00000 -0.00004 0.00012 0.00007 -0.00021 0.00006 0.00012 0.00013 -0.00010 -0.00017 0.00008 0.00023 0.00003 0.00037 -0.00012 -0.00007 -0.00017 0.00006 -0.00038 0.00015 -0.00001 -0.00027 0.00020 -0.00006 0.00021 -0.00009 -0.00015 0.00064 -0.00015 -0.00014 -0.00028 -0.00014 -0.00003 -0.00017 0.00002 0.00013 0.00008 0.00039 -0.00041 -0.00024 0.00004 -0.00002 0.00021 -0.00005 -0.00039 0.00028 0.00019 -0.00007 -0.00017 0.00001 0.00019 0.00024 -0.00014 0.00005 0.00009 0.00005 0.00017 0.00016 -0.00080 0.00050 0.00052 0.00035 0.00063 0.00039 0.00068 0.00043 0.00067 0.00043 -0.00253 -0.00003 0.00012 -0.00034 -0.00020 -0.00006 0.00015 0.00030 0.00050 0.00078 0.00056 0.00033 0.00036 0.00014 -0.00009 -0.00003 -0.00005 -0.00047 0.00020 0.00018 -0.00024 -0.00065 -0.00035 -0.00084 -0.00054 0.00196 0.00155 -0.00228 -0.00221 -0.00189 0.00006 0.00068 0.00038 0.00000 0.00062 0.00033 -0.00034 -0.00020 -0.00008 0.00005 0.00215 0.00198 0.00007 -0.00015 0.00027 0.00003 -0.00020 0.00022 0.00023 0.00036 0.00015 -0.00010 -0.00019 0.00009 -0.00013 0.00012 0.00028 -0.00092 -0.00001 0.00001 -0.00005 0.00012 0.00006 0.00003 0.00003 0.00005 0.00003 -0.00006 0.00005 0.00005 0.00033 0.00012 0.00010 -0.00041 0.00002 -0.00004 0.00019 0.00009 0.00054 0.00009 0.00005 -0.00004 0.00001 -0.00036 0.00003 0.00005 0.00010 -0.00007 -0.00007 0.00008 0.00002 -0.00007 0.00008 0.00007 0.00025 0.00006 -0.00006 -0.00011 -0.00006 -0.00008 0.00008 -0.00003 0.00012 -0.00002 0.00017 0.00006 0.00001 0.00013 0.00004 0.00009 0.00004 0.00041 0.00012 0.00019 -0.00018 0.00006 -0.00000 0.00003 -0.00017 0.00005 0.00019 -0.00011 0.00021 -0.00021 -0.00020 0.00009 -0.00009 0.00009 0.00000 -0.00034 0.00080 -0.00071 -0.00030 0.00060 -0.00002 0.00017 -0.00077 0.00016 -0.00034 0.00036 -0.00020 0.00035 -0.00031 -0.00009 0.00026 0.00012 0.00027 0.00029 -0.00021 0.00026 -0.00030 0.00017 -0.00037 0.00011 -0.00192 -0.00001 -0.00006 0.00065 0.00060 -0.00003 -0.00004 -0.00042 -0.00042 -0.00024 -0.00027 -0.00057 0.00002 -0.00002 -0.00032 0.00049 0.00115 0.00076 0.00032 0.00098 0.00059 -0.00009 -0.00021 0.00000 -0.00011 0.00093 0.00116 -0.00061 -0.00047 -0.00027 -0.00028 -0.00010 -0.00021 -0.00016 0.00002 -0.00009 0.00021 0.00015 0.00009 0.00004 0.00167 0.00138 -0.00030 -0.00067 -0.00058 -0.00005 -0.00042 -0.00032 -0.00017 -0.00019 -0.00012 -0.00027 -0.00028 0.00004 0.00003 0.00001 0.00006 -0.00053 0.00002 0.00005 -0.00008 -0.00004 0.00004 0.00004 0.00004 0.00004 0.00007 0.00011 0.00006 0.00005 -0.00002 -0.00026 0.00006 -0.00037 0.00003 0.00003 -0.00015 0.00005 0.00047 0.00013 0.00006 -0.00005 0.00002 -0.00049 -0.00000 0.00002 0.00010 -0.00011 0.00004 0.00014 -0.00018 -0.00001 0.00021 0.00020 0.00015 -0.00011 0.00002 0.00012 -0.00003 0.00029 -0.00003 -0.00010 -0.00006 0.00004 -0.00021 0.00021 -0.00000 -0.00014 0.00023 0.00004 0.00024 0.00031 -0.00003 0.00083 -0.00033 -0.00008 -0.00028 -0.00011 -0.00019 -0.00012 0.00021 0.00002 0.00029 0.00018 -0.00061 -0.00015 -0.00006 0.00007 0.00022 -0.00039 0.00041 -0.00043 -0.00011 0.00053 -0.00019 0.00018 -0.00058 0.00041 -0.00048 0.00041 -0.00011 0.00040 -0.00014 0.00007 -0.00054 0.00062 0.00079 0.00064 0.00042 0.00065 0.00037 0.00061 0.00030 0.00054 -0.00444 -0.00004 0.00006 0.00031 0.00040 -0.00009 0.00011 -0.00012 0.00008 0.00054 0.00028 -0.00024 0.00038 0.00012 -0.00041 0.00046 0.00110 0.00029 0.00052 0.00116 0.00035 -0.00074 -0.00056 -0.00084 -0.00066 0.00289 0.00271 -0.00288 -0.00268 -0.00216 -0.00022 0.00058 0.00017 -0.00016 0.00064 0.00024 -0.00013 -0.00005 0.00001 0.00009 0.00382 0.00336 -0.00023 -0.00082 -0.00031 -0.00002 -0.00061 -0.00011 0.00005 0.00017 0.00003 -0.00037 -0.00047 2.58760 2.67511 2.65074 2.88115 3.41549 1.88253 1.95210 3.12512 2.82853 1.83243 1.81785 1.81985 1.84765 1.85093 3.45556 1.87321 1.81933 3.21339 3.40118 1.85507 3.39347 1.86552 3.01581 3.28653 1.84140 3.18289 1.90703 1.81805 1.87669 1.81798 3.64966 1.83664 1.83238 1.94550 1.99101 1.87404 1.90192 1.89782 1.84897 2.04184 2.00641 2.06794 1.93124 1.96548 1.95571 1.87303 1.81870 2.04712 1.89007 2.11075 1.86310 1.83929 2.83073 1.84456 1.87323 1.94062 1.82656 2.00327 1.87347 2.89674 1.73431 1.70734 2.19466 1.76605 2.10387 1.87779 1.87717 2.12185 1.52516 1.86537 1.79870 2.22837 2.02023 1.88286 1.81761 2.80176 3.00696 3.11789 2.86621 2.88458 2.94962 3.02507 2.96369 2.98852 3.08887 3.18601 3.12204 3.31839 3.20256 3.05399 3.07134 3.13113 -2.39570 -0.20923 1.82994 0.91213 -3.03164 -1.19512 1.14429 3.04614 -0.89763 -0.33703 -2.47698 -0.36246 -0.10067 2.01384 -2.90744 -0.82578 0.97872 3.06037 -0.81395 0.96181 3.02000 -2.91167 -1.13591 0.92228 0.74862 2.91856 -1.03382 2.86611 -1.24713 1.08367 0.80211 -1.23042 -1.41545 2.83520 -2.21531 0.04948 1.23349 -0.51145 -2.57650 -1.44186 0.30145 2.53855 0.52831 2.27162 -1.77446 2.15783 0.16502 0.17812 -1.81469 1.35129 -0.78459 -2.16730 1.79903 -0.60420 -0.17919 -2.49605 1.38390 0.96197 -0.91283 -3.07278 -1.61178 0.45177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000023 0.001639 0.000456 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.339517e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 18 19 19 20 21 21 23 23 26 26 26 29 29 2 3 4 5 22 6 7 13 11 19 17 21 12 15 23 14 16 17 26 18 23 20 24 29 22 27 24 25 27 28 30 30 31 1.3693 1.4156 1.4027 1.5246 1.8077 0.9962 1.033 1.6538 1.4968 0.9697 0.9619 0.963 0.9777 0.9794 1.8285 0.9912 0.9627 1.7005 1.8 0.9816 1.7959 0.9872 1.5959 1.7392 0.9744 1.6841 1.0091 0.962 0.9931 0.962 1.9316 0.9719 0.9696 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 17 8 8 20 10 10 22 4 12 12 12 18 18 24 15 15 15 27 27 28 20 20 30 26 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 18 19 19 19 21 21 21 22 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 30 3 4 5 4 5 5 22 6 7 7 12 15 15 14 16 16 14 18 18 23 20 24 24 22 27 27 21 18 24 25 24 25 25 27 28 30 28 30 30 30 31 31 29 111.4633 114.0825 107.3721 108.9637 108.7477 105.939 116.9772 114.9472 118.4759 110.6583 112.6125 112.0468 107.3183 104.1872 117.2935 108.2992 120.9403 106.7457 105.3955 162.1768 105.6859 107.336 111.1757 104.652 114.7647 107.3236 165.9727 99.3208 97.8421 125.7496 101.2034 120.5494 107.6008 107.5606 121.5607 87.3841 106.8608 103.0478 127.7115 115.7592 107.8832 104.1372 160.5164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 11 13 11 19 19 21 5 5 11 13 11 19 19 6 7 12 14 15 20 24 27 6 7 12 14 15 20 24 13 11 23 17 26 29 23 26 13 11 23 17 26 29 23 12 8 6 7 1 2 1 1 12 8 6 7 1 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.3087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.6187 164.2462 165.2808 168.9703 173.3346 169.7968 171.263 176.9559 182.5727 178.8562 190.1362 183.47 174.989 175.9712 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 7 15 15 15 7 7 7 12 12 12 6 6 16 16 9 14 17 17 17 8 8 8 20 20 20 8 8 24 24 10 27 10 10 10 22 22 22 15 27 28 20 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 17 17 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 26 26 26 29 4 4 4 5 5 5 5 5 5 22 11 11 11 11 13 13 13 13 23 23 23 23 23 23 26 26 26 26 26 26 17 17 17 17 18 18 23 23 23 23 23 23 23 23 23 29 29 29 29 22 22 26 26 26 26 26 26 30 30 30 30 22 22 22 6 7 6 7 6 7 21 12 15 12 15 14 16 14 16 18 24 25 18 24 25 27 28 30 27 28 30 9 18 9 18 23 23 12 24 25 12 18 25 12 18 25 30 31 30 31 4 4 15 28 30 15 28 30 29 29 29 26 -137.2991 -12.033 104.8115 52.2377 -173.7373 -68.4967 65.5284 174.5135 -51.4614 -19.0557 -141.9185 -20.7709 -5.7859 115.3617 -166.5789 -47.3202 56.0833 175.3421 -46.6668 55.0916 173.0471 -166.8479 -65.0895 52.866 42.8661 167.1583 -59.2504 164.1861 -71.5216 62.0696 45.9996 -70.466 -81.0517 162.4827 -127.0934 2.6797 70.8392 -29.1501 -147.4991 -82.5999 17.2385 145.4383 30.279 130.1174 -101.6828 123.642 9.4576 10.2051 -103.9793 77.2041 -45.1464 -124.1639 103.1238 -34.6005 -10.2658 -142.9781 79.2976 55.1135 -52.3108 -176.0591 -92.3271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0333499834 0 0 0 0 0 0 0 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:-.0977,-2.0139,-.4213;-1.0222,-2.8868,-.9149;-.2959,-1.7933,.9496;1.2176,-2.4289,-.6371;-.2524,-.6966,-1.1634;-1.164,-.2791,-1.1176;.4783,.0385,-1.0255;-2.2398,1.7419,.7947;-1.3984,2.4095,-3.3505;2.2439,-2.4583,2.2554;1.4263,1.1138,-.8216;.9696,1.9748,-.742;-2.5196,.5693,-1.069;-2.4132,1.3226,-1.7076;1.9138,.9715,.0152;-3.3041,.0778,-1.3227;-1.9179,2.6414,-2.578;-1.2915,3.0585,-1.9506;-1.648,2.3305,1.2776;-1.1068,1.7411,1.8576;2.8282,-2.0645,1.6026;2.4268,-2.3072,.7534;-.1942,3.3298,-.5755;-.7555,3.0047,.2015;.0842,4.2245,-.3697;2.5381,.5578,1.6277;2.7004,-.4224,1.6456;3.3408,.9753,1.946;-.1198,.6141,2.6522;.8191,.7311,2.4378;-.3398,-.2464,2.2789; 0.000000 1.363920 0.000000 1.402576 2.280268 0.000000 1.395989 2.302888 2.283010 0.000000 1.519871 2.334866 2.381073 2.332066 0.000000 2.152054 2.619443 2.705482 3.244128 1.003758 0.000000 2.215680 3.289582 2.802819 2.604854 1.045604 1.675322 0.000000 4.491502 5.082426 4.037428 5.603526 3.705504 2.983092 3.688258 0.000000 5.462456 5.841637 6.113086 6.133152 3.967922 3.502773 3.814383 4.282130 0.000000 3.584051 4.571844 2.932222 3.069362 4.585128 5.266871 4.485026 6.315021 8.269712 0.000000 3.502230 4.691382 3.815038 3.553650 2.492453 2.955953 1.447941 4.055567 4.006626 4.785046 0.000000 4.141435 5.256630 4.319874 4.411881 2.967626 3.126214 2.017622 3.565958 3.549722 5.500971 0.977836 0.000000 3.599697 3.769704 3.821173 4.810611 2.598423 1.599920 3.044904 2.219665 3.138310 6.550497 3.991019 3.775841 0.000000 4.260073 4.503638 4.610030 5.329351 3.007067 2.115184 3.236530 2.543088 2.215935 7.189507 3.945912 3.577798 0.993313 0.000000 3.626216 4.936786 3.660626 3.531696 2.977225 3.510018 2.003498 4.295834 4.936223 4.109908 0.978820 1.572087 4.581785 4.670551 0.000000 3.933004 3.763308 4.208750 5.215251 3.152483 2.179303 3.794299 2.895773 3.630500 7.072121 4.868387 4.711685 0.959832 1.578431 5.460336 0.000000 5.443925 5.842042 5.894197 6.269459 3.989644 3.351192 3.863629 3.505436 0.959397 8.166394 4.074624 3.486142 2.633039 1.655917 4.918908 3.173195 0.000000 5.430770 6.040888 5.739559 6.175125 3.974944 3.442357 3.620591 3.188982 1.546724 7.786209 3.527458 2.783468 2.912382 2.080994 4.300465 3.650955 0.979847 0.000000 4.915644 5.693818 4.352222 5.876186 4.131547 3.575073 3.883132 0.964291 4.635482 6.247884 3.916410 3.325201 3.060755 3.242283 4.015877 3.818232 3.877523 3.328400 0.000000 4.506874 5.395568 3.738243 5.386600 3.974808 3.596703 3.704551 1.553520 5.258894 5.387111 3.740086 3.335239 3.454603 3.819953 3.620930 4.208212 4.598159 4.033850 0.988269 0.000000 3.558053 4.673278 3.203130 2.782663 4.360249 5.150219 4.104996 6.389568 7.900223 0.960619 4.235978 5.026635 6.532482 7.064114 3.545857 7.124033 7.883437 7.472761 6.281584 5.480174 0.000000 2.799914 3.874937 2.777754 1.846846 3.666963 4.528609 3.530375 6.178610 7.329534 1.520611 3.896831 4.763962 6.005248 6.531319 3.399730 6.545406 7.380005 7.066043 6.195787 5.485901 0.970069 0.000000 5.346784 6.280692 5.346259 5.929519 4.069472 3.776030 3.389293 2.929764 3.161873 6.889179 2.756281 1.793924 3.643030 3.199066 3.217801 4.561263 2.730420 1.780021 2.558530 3.045774 6.555706 6.357031 0.000000 5.099733 6.002335 4.877729 5.841289 3.976916 3.562346 3.438952 2.037095 3.658426 6.562036 3.063117 2.219685 3.264608 3.036715 3.360701 4.169555 3.034604 2.218463 1.552111 2.112532 6.364229 6.216841 1.012174 0.000000 6.241302 7.217536 6.172479 6.754566 4.996057 4.732862 4.255382 3.594469 3.791759 7.497756 3.417905 2.446223 4.542007 4.055566 3.752076 5.439109 3.375131 2.398184 3.049790 3.542108 7.139430 7.029466 0.959389 1.587219 0.000000 4.214253 5.568340 3.744270 3.974141 4.141324 4.684312 3.398755 4.992477 6.611113 3.094842 2.746645 3.175416 5.731761 6.018644 1.777915 6.562526 6.471903 5.807180 4.559460 3.839100 2.638455 2.997546 4.472506 4.343910 4.843139 0.000000 3.825517 5.146593 3.367765 3.381662 4.084690 4.752861 3.504952 5.460283 7.055565 2.173771 3.173391 3.800386 5.966702 6.359079 2.284737 6.716800 6.968162 6.401956 5.159756 4.384188 1.647593 2.103153 5.233675 5.076877 5.700921 0.993780 0.000000 5.134428 6.491211 4.677946 4.771659 5.037252 5.590336 4.230891 5.749448 7.250458 3.617809 3.368045 3.721113 6.602960 6.824718 2.400871 7.459477 7.134178 6.401641 5.212598 4.513893 3.101736 3.610005 4.939399 4.893025 5.150291 0.959045 1.566456 0.000000 4.043894 5.078881 2.953893 4.676294 4.036616 4.012396 3.770162 3.035920 6.394572 3.896673 3.834996 3.815568 4.428146 4.976853 3.349196 5.121252 5.890534 5.341702 2.677902 1.695835 4.119120 4.315618 4.218847 3.482149 4.712612 2.849090 3.168784 3.550276 0.000000 4.068132 5.264988 3.135364 4.427086 4.019294 4.194478 3.548193 3.616414 6.421700 3.497944 3.337441 3.417630 4.844650 5.289726 2.669296 5.618594 6.024843 5.397153 3.160827 2.250767 3.542501 3.827930 4.106084 3.556678 4.541605 1.908231 2.344680 2.580738 0.970134 0.000000 3.236332 4.199796 2.040110 3.961293 3.472766 3.495250 3.416060 3.125163 6.313877 3.401224 3.818692 3.971640 4.077473 4.759524 3.418552 4.675920 5.866857 5.451355 3.058559 2.171690 3.714693 3.772023 4.578019 3.880543 5.213853 3.058304 3.110444 3.892234 0.963406 1.524352 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:-1.4364,1.5886,.0441;-1.4686,2.8969,.4281;-1.6142,.7369,1.1442;-2.3824,1.2817,-.9355;-.0778,1.3157,-.5804;.714,1.5119,.0046;.0667,.4054,-1.074;2.2277,-.2967,1.8311;3.6822,1.3429,-1.8476;-3.9059,-.9706,.4882;.3411,-.8643,-1.7137;1.229,-1.1951,-1.4721;2.0759,1.6773,.8277;2.8212,1.5477,.184;-.3048,-1.5344,-1.4105;2.1888,2.5375,1.2384;3.8811,1.0111,-.9696;3.6693,.0546,-.9916;2.2163,-1.2523,1.7026;1.2775,-1.5257,1.8463;-3.689,-1.1236,-.435;-3.3857,-.2577,-.7501;2.8472,-1.5076,-.7637;2.6308,-1.4827,.2247;3.3324,-2.3189,-.9276;-1.4924,-2.5765,-.5953;-2.351,-2.0779,-.5516;-1.6943,-3.44,-.9606;-.3881,-1.8348,1.9241;-.72,-2.2681,1.1221;-.8217,-.9745,1.922; 0.5665550 0.3678712 0.2938781 -24.64698 -24.64485 -24.63043 -19.16670 -19.16429 -19.15725 -19.15706 -19.15693 -19.15156 -19.14402 -19.13478 -19.13288 -6.86045 -1.20399 -1.16067 -1.15394 -1.07315 -1.05858 -1.05612 -1.05125 -1.04045 -1.03770 -1.03152 -1.02575 -1.01517 -0.59763 -0.59231 -0.58584 -0.57715 -0.57440 -0.56555 -0.56044 -0.55924 -0.54897 -0.54769 -0.52949 -0.50520 -0.49611 -0.46654 -0.46449 -0.45101 -0.43473 -0.42835 -0.42659 -0.41352 -0.41092 -0.40215 -0.39928 -0.39568 -0.38725 -0.37916 -0.36819 -0.36521 -0.36255 -0.35729 -0.35556 -0.35320 -0.34654 -0.34121 -0.33758 -0.32547 -0.02429 -0.00517 0.01092 0.02559 0.02939 0.04497 0.05928 0.06327 0.07466 0.08405 0.08900 0.10641 0.10964 0.11111 0.11481 0.12171 0.12910 0.13171 0.14192 0.14258 0.15283 0.15905 0.16292 0.16641 0.17569 0.18433 0.18538 0.19192 0.19446 0.19871 0.20755 0.20846 0.22220 0.22542 0.22996 0.23356 0.23589 0.24319 0.24369 0.24806 0.24974 0.25777 0.26216 0.26750 0.27334 0.27522 0.28383 0.28703 0.28905 0.29385 0.29961 0.30683 0.31554 0.32186 0.32893 0.33718 0.34326 0.34657 0.35786 0.37166 0.38441 0.39038 0.39599 0.40840 0.42166 0.42570 0.43826 0.44578 0.45378 0.46944 0.48084 0.48542 0.49450 0.50658 0.51231 0.52382 0.52910 0.53098 0.54431 0.54791 0.55919 0.57076 0.57285 0.59239 0.59519 0.60216 0.60285 0.61083 0.62953 0.63534 0.63918 0.64874 0.67221 0.68818 0.70338 0.77910 0.89389 0.91971 0.94785 0.95108 0.95356 0.96581 0.96776 0.97430 0.99325 0.99746 1.00721 1.01102 1.02239 1.03384 1.03991 1.04495 1.05383 1.05729 1.06435 1.07565 1.08291 1.08521 1.09195 1.10639 1.11355 1.12037 1.13073 1.15335 1.17549 1.21094 1.22228 1.24721 1.26130 1.27605 1.27937 1.29308 1.29960 1.30765 1.30977 1.32175 1.32988 1.33891 1.35150 1.35440 1.36346 1.37025 1.37990 1.39721 1.40288 1.41096 1.41769 1.42742 1.43154 1.43872 1.45059 1.46398 1.46595 1.47125 1.48260 1.49359 1.49864 1.51973 1.52566 1.55283 1.55611 1.56763 1.57224 1.58938 1.60814 1.63398 1.64680 1.66505 1.68044 1.68868 1.69204 1.70319 1.71335 1.73234 1.74985 1.75527 1.76752 1.81355 1.81689 1.86306 1.89429 1.95029 1.98162 1.99354 2.00421 2.01020 2.02418 2.02891 2.06240 2.08671 2.12053 2.15878 2.20639 2.21736 2.24549 2.28446 2.29370 2.30875 2.33129 2.34020 2.35133 2.36454 2.38358 2.39894 2.43412 2.44631 2.52336 2.53141 2.54909 2.56781 2.59649 2.61757 2.63407 2.64872 2.69260 2.69921 2.70985 2.73188 2.76546 2.79072 2.80740 2.86221 2.87147 2.90000 3.03986 3.05621 3.07557 3.08674 3.10174 3.11150 3.11507 3.12220 3.13660 3.13716 3.14052 3.15604 3.15865 3.18747 3.18938 3.20454 3.24264 3.26976 3.28418 3.28766 3.29356 3.29802 3.31124 3.32338 3.32561 3.36036 3.46995 3.63621 3.64507 3.64757 3.67236 3.69802 3.72137 3.73409 3.76711 3.78216 3.78948 3.80258 3.81814 3.82420 3.83308 3.84463 3.87749 3.88553 3.88801 3.89733 3.90433 3.90851 3.92144 3.92309 3.93209 3.93983 3.97725 3.99312 4.10304 4.27380 4.29187 4.42429 4.66026 4.66751 4.96896 4.98076 4.98804 4.99909 5.00589 5.01985 5.03324 5.05474 5.08502 5.33398 5.35629 5.36558 5.38330 5.40742 5.41935 5.47390 5.48350 5.56573 5.61061 5.62223 5.65196 5.66314 5.67808 5.68121 5.70093 5.73330 5.81249 6.32539 6.34517 6.36443 6.40834 6.43089 6.44720 6.49098 6.63378 6.66246 14.58118 49.85653 49.87800 49.89121 49.89617 49.90582 49.92047 49.92555 49.94724 49.95628 66.83868 66.84335 66.86192 1-A. 3.4468 -3.2646 -1.6136 5.0141 -79.2158 -74.8334 -85.9287 11.0600 -8.6799 8.6549 0.7768 5.1592 -5.9360 11.0600 -8.6799 8.6549 -13.7192 -50.3065 -10.7669 34.2075 -19.2843 -4.3769 11.0337 21.0346 -24.1965 12.6961 -2601.2727 -1209.3284 -702.0955 -88.6990 -164.8447 108.8473 106.7688 -41.2497 37.0165 -555.1025 -476.7180 -340.0473 25.2099 3.0990 47.0946 0 0 0 0 0 0 0 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:-.1494,-2.0003,-.3716;-1.1278,-2.8247,-.8595;-.2858,-1.8037,1.0236;1.1555,-2.4363,-.6452;-.2967,-.6545,-1.0728;-1.2106,-.2597,-1.0367;.4201,.0699,-.904;-2.2455,1.6512,.6442;-1.3452,2.3917,-3.4565;2.4066,-2.577,2.2054;1.417,1.1677,-.7005;.9999,2.0509,-.6563;-2.6227,.6011,-1.0316;-2.4873,1.294,-1.7274;1.9332,1.0475,.1232;-3.4325,.1221,-1.2356;-1.8208,2.5657,-2.6386;-1.1908,3.0161,-2.0354;-1.6937,2.2511,1.1694;-1.146,1.6704,1.7502;2.8524,-2.0859,1.5072;2.3606,-2.3092,.6962;-.2008,3.4286,-.5948;-.7809,3.0725,.1501;.0058,4.3455,-.3897;2.639,.5679,1.708;2.8015,-.4115,1.6796;3.4433,.9745,2.0447;-.097,.5453,2.5618;.8559,.693,2.4399;-.2511,-.3331,2.1814; 0.000000 1.369277 0.000000 1.415591 2.301589 0.000000 1.402708 2.325940 2.293915 0.000000 1.524605 2.333657 2.390738 2.338071 0.000000 2.144292 2.572432 2.735671 3.238705 0.996180 0.000000 2.212069 3.282764 2.779246 2.624644 1.032982 1.668982 0.000000 4.331113 4.852197 3.990045 5.471411 3.473030 2.747336 3.464503 0.000000 5.498723 5.831225 6.228569 6.121029 4.007595 3.592190 3.875866 4.263168 0.000000 3.675121 4.684653 3.040268 3.116180 4.663735 5.381907 4.541004 6.477370 8.415540 0.000000 3.549310 4.737130 3.834168 3.613880 2.529013 3.009165 1.496815 3.931383 4.089484 4.842121 0.000000 4.220587 5.323468 4.396849 4.489857 3.028804 3.220233 2.078888 3.519008 3.668369 5.620068 0.977717 0.000000 3.649666 3.741767 3.932975 4.863109 2.643555 1.653782 3.091435 2.013289 3.273844 6.772903 4.092651 3.919898 0.000000 4.261008 4.423306 4.691528 5.325055 3.003957 2.126281 3.260248 2.410509 2.344984 7.375733 4.039056 3.725635 0.991230 0.000000 3.724338 5.032783 3.723386 3.651287 3.049537 3.596900 2.073724 4.254071 5.036767 4.206757 0.979433 1.576497 4.721097 4.798527 0.000000 4.003710 3.759920 4.326044 5.286157 3.234589 2.263178 3.867163 2.698301 3.799988 7.295224 4.989705 4.868421 0.962724 1.583863 5.611864 0.000000 5.364730 5.718551 5.904155 6.152354 3.891512 3.304734 3.776114 3.434162 0.961946 8.232963 4.024155 3.485776 2.661731 1.700464 4.901464 3.246054 0.000000 5.386725 5.958378 5.779899 6.096437 3.898644 3.424783 3.543332 3.186867 1.559829 7.887245 3.464000 2.762742 2.981653 2.177489 4.277168 3.747038 0.981626 0.000000 4.778501 5.495518 4.294769 5.777750 3.927062 3.377076 3.677655 0.969660 4.641145 6.418440 3.787731 3.260173 2.903468 3.152357 3.962028 3.652442 3.823091 3.333075 0.000000 4.355343 5.197725 3.651998 5.281978 3.754423 3.390595 3.472633 1.559600 5.260182 5.555936 3.581565 3.246659 3.326010 3.746225 3.537890 4.066958 4.529701 4.017972 0.987174 0.000000 3.542313 4.689183 3.187699 2.763136 4.315369 5.129766 4.046941 6.379564 7.893529 0.963003 4.185718 5.022495 6.606237 7.099209 3.546663 7.204035 7.788670 7.411366 6.292138 5.491455 0.000000 2.745143 3.854165 2.714052 1.807679 3.595683 4.467336 3.462153 6.074829 7.285394 1.533473 3.863924 4.763504 6.024020 6.508398 3.431983 6.572923 7.236659 6.959404 6.120312 5.407832 0.974400 0.000000 5.433659 6.327144 5.477500 6.019858 4.112070 3.849479 3.429559 2.979097 3.251718 7.120880 2.782110 1.828545 3.748413 3.326677 3.277055 4.667637 2.746936 1.795941 2.593785 3.079587 6.644580 6.414822 0.000000 5.138503 5.993073 4.978505 5.893144 3.952307 3.563297 3.401396 2.099834 3.713430 6.804521 3.030315 2.205755 3.300976 3.098352 3.386418 4.201907 3.019120 2.224383 1.595885 2.158596 6.453851 6.255443 1.009088 0.000000 6.347682 7.274442 6.316248 6.883289 5.055502 4.806910 4.326311 3.660161 3.879088 7.773014 3.490921 2.514880 4.619661 4.161273 3.854186 5.511287 3.400201 2.430494 3.115412 3.614192 7.284558 7.142104 0.962039 1.590872 0.000000 4.323811 5.682435 3.827148 4.094273 4.224420 4.799804 3.463288 5.115058 6.772941 3.192452 2.766553 3.236644 5.932321 6.213562 1.799966 6.762175 6.540172 5.888519 4.679341 3.942607 2.669902 3.062475 4.642370 4.516246 5.060147 0.000000 3.929296 5.263976 3.449608 3.494781 4.151343 4.847504 3.546519 5.549657 7.171636 2.263209 3.174132 3.842532 6.147998 6.518235 2.303229 6.902591 6.991080 6.441108 5.249456 4.463439 1.684060 2.182375 5.378934 5.226022 5.892954 0.993128 0.000000 5.253081 6.615304 4.760924 4.909442 5.134209 5.716388 4.318917 5.897560 7.429787 3.703194 3.417481 3.797918 6.811691 7.035792 2.444999 7.665712 7.223254 6.503104 5.365120 4.651092 3.162917 3.711224 5.125370 5.082827 5.395069 0.962024 1.570358 0.000000 3.884323 4.911708 2.814199 4.554485 3.832750 3.851952 3.536301 3.084827 6.417719 4.017935 3.649908 3.718284 4.392633 4.967032 3.212546 5.072025 5.839287 5.332525 2.719927 1.739238 4.090759 4.203421 4.276466 3.559578 4.812834 2.866223 3.177277 3.603420 0.000000 4.021092 5.214901 3.089152 4.404534 3.934936 4.155140 3.429335 3.709636 6.519091 3.626638 3.225263 3.383940 4.915375 5.376323 2.579438 5.676803 6.038455 5.441952 3.246930 2.332125 3.546577 3.783920 4.220187 3.685733 4.697939 1.931575 2.362933 2.632446 0.971912 0.000000 3.050818 4.027799 1.871947 3.793525 3.270323 3.358866 3.183162 3.205929 6.356681 3.478296 3.652377 3.911574 4.101316 4.788185 3.303497 4.690904 5.839428 5.466440 3.127874 2.236266 3.627406 3.596046 4.675489 4.000639 5.344731 3.064078 3.094546 3.921282 0.969641 1.531396 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:-1.3808,1.6158,-.0235;-1.3187,2.945,.2995;-1.6468,.8179,1.1151;-2.3185,1.3125,-1.0217;-.0221,1.2214,-.5916;.7578,1.4606,-.0199;.0911,.2726,-.984;2.1893,-.077,1.7505;3.7161,1.1545,-2.0346;-4.0977,-.8255,.3832;.3288,-1.0875,-1.562;1.2149,-1.4388,-1.3445;2.1734,1.6985,.8013;2.8774,1.5575,.1179;-.3292,-1.741,-1.247;2.3109,2.5624,1.2031;3.8171,.8698,-1.1213;3.6138,-.0903,-1.1002;2.1701,-1.0464,1.7478;1.2268,-1.2951,1.8989;-3.7141,-1.01,-.4806;-3.3374,-.1592,-.7699;2.8945,-1.6764,-.6618;2.6701,-1.5279,.3107;3.416,-2.4827,-.7201;-1.6322,-2.681,-.4355;-2.4614,-2.1355,-.4703;-1.8689,-3.5673,-.7253;-.4841,-1.602,1.9588;-.8382,-2.1606,1.2467;-.9426,-.7551,1.8458; 0.5662898 0.3684690 0.2928592 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= 1.39D-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= 407 406 406 407 407 MxSgAt= 31 MxSgA2= 31. 1 1.35605774e+00 -1.28440065e+00 -6.34834666e-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 -0.001167840 0.001292091 -0.003569946 -0.005610971 -0.003562806 -0.003242257 -0.000085150 0.004210973 0.009862921 0.007849482 -0.000665245 -0.000350438 -0.000214067 0.002770458 -0.001333250 0.002704333 -0.002175598 0.000569209 -0.002661885 -0.003517998 0.000184793 -0.002544612 -0.002856757 -0.001939112 0.001435155 0.000180556 -0.003598617 -0.001412554 -0.002095299 0.002496683 0.001561233 0.000502298 -0.001329502 -0.000178777 0.001753121 0.000131929 0.000399923 0.001556663 0.003162150 -0.001298477 0.000213171 -0.000850663 0.001012607 0.000531187 0.001509723 -0.002889366 -0.001455401 -0.000343634 -0.002022386 -0.000538139 0.000867095 0.002212041 0.001435286 0.000892069 -0.000532646 0.001859004 0.000308343 0.000149979 -0.000809109 0.001196538 0.001636723 0.001831146 0.000436374 -0.002074388 -0.001801319 -0.003999893 0.000267568 -0.000912497 -0.001977933 -0.000062799 0.000777864 0.000775476 0.001019352 0.002974932 0.000356321 -0.003213754 0.001531423 -0.000993498 0.001554906 -0.001424152 0.000726848 0.002791280 0.001471796 0.001253818 -0.001576631 0.002701727 0.001735042 0.003578425 -0.000101097 -0.000570183 -0.000626703 -0.005678281 -0.002366404 0.009862921 0.002389150 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99261700682 -1012.99261820837 -0.000001201553 -1012.99261820185 0.000000006519 -1012.99261822702 -0.000000025167 -1012.99261822735 -0.000000000327 -1012.99261822734 0.000000000008 -1012.99261823 6 1.009877910519e+03 -4.563054923921e+03 1.459611884062e+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) PT23291.200S Thu Sep 29 23:58:05 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 0.968397 -0.322075 -0.434009 -0.414861 -0.862343 0.502699 0.514093 0.283740 0.258780 0.259175 -0.716817 0.401975 -0.766835 0.424905 0.397726 0.315725 -0.594494 0.357432 -0.636187 0.408380 -0.552848 0.299470 -0.781086 0.408949 0.304610 -0.805421 0.447187 0.303074 -0.579328 0.343576 0.266413 -0.00000 -24.65229 -24.64947 -24.63760 -19.17791 -19.16799 -19.15489 -19.15486 -19.15428 -19.14746 -19.14194 -19.12619 -19.12341 -6.87001 -1.20657 -1.16441 -1.15914 -1.07915 -1.05782 -1.05043 -1.04709 -1.03694 -1.03284 -1.02602 -1.01858 -1.00589 -0.60432 -0.60000 -0.58640 -0.57617 -0.57126 -0.56240 -0.55699 -0.55512 -0.54758 -0.54000 -0.52502 -0.50702 -0.49957 -0.46400 -0.45935 -0.44650 -0.43469 -0.42785 -0.42386 -0.41621 -0.41016 -0.40189 -0.39705 -0.39596 -0.38711 -0.37963 -0.37322 -0.36834 -0.36660 -0.35494 -0.35151 -0.35055 -0.34258 -0.34125 -0.32984 -0.31654 -0.02217 -0.00426 0.01118 0.02684 0.03014 0.04644 0.05922 0.06415 0.07923 0.08603 0.08872 0.10894 0.11061 0.11377 0.11512 0.12321 0.13077 0.13260 0.14161 0.14397 0.15457 0.16063 0.16241 0.16609 0.18177 0.18545 0.18734 0.19083 0.19432 0.20269 0.20737 0.21744 0.22454 0.22642 0.23052 0.23185 0.23552 0.23911 0.24361 0.24603 0.24933 0.25487 0.26334 0.26459 0.26950 0.27529 0.27991 0.28268 0.28723 0.29050 0.29627 0.30282 0.31294 0.31425 0.32330 0.33697 0.34113 0.34500 0.35863 0.36638 0.37734 0.38394 0.39461 0.40684 0.41800 0.42700 0.43588 0.44065 0.44914 0.46971 0.47736 0.49318 0.49521 0.50999 0.51930 0.52131 0.53142 0.53565 0.54365 0.54995 0.56333 0.56528 0.57860 0.58726 0.59694 0.59999 0.60808 0.61561 0.62728 0.63422 0.64412 0.65490 0.67514 0.68761 0.70625 0.77674 0.89809 0.91855 0.94741 0.95082 0.96061 0.96508 0.97521 0.97682 0.98813 1.00153 1.00258 1.01970 1.02296 1.03178 1.03854 1.05203 1.05433 1.06435 1.06788 1.07411 1.07860 1.08674 1.09933 1.10414 1.11728 1.11917 1.13246 1.15745 1.18079 1.21910 1.23936 1.24952 1.25886 1.27197 1.28272 1.28396 1.29666 1.31006 1.31552 1.32238 1.32702 1.33665 1.35069 1.35804 1.36179 1.36789 1.38070 1.39157 1.39857 1.40596 1.41282 1.42024 1.43607 1.44330 1.45320 1.45629 1.46202 1.46661 1.47171 1.48966 1.50395 1.51265 1.51823 1.54325 1.54918 1.55396 1.56794 1.58169 1.60830 1.61706 1.64310 1.66053 1.67363 1.68555 1.70151 1.70920 1.72154 1.73292 1.74855 1.75630 1.78013 1.81685 1.83265 1.86596 1.87966 1.94833 1.97685 1.99290 2.00007 2.00870 2.01921 2.02269 2.05902 2.10211 2.16086 2.17872 2.21103 2.23496 2.24995 2.27600 2.29800 2.30245 2.31274 2.33473 2.33856 2.34942 2.37041 2.39528 2.42201 2.44626 2.47579 2.50533 2.52345 2.54347 2.54882 2.60367 2.62615 2.64038 2.69169 2.69594 2.70650 2.72957 2.75807 2.78552 2.79691 2.84977 2.87247 2.91087 3.04292 3.06087 3.06473 3.09377 3.11007 3.11306 3.12087 3.12702 3.13293 3.14211 3.14766 3.15091 3.15758 3.17435 3.18776 3.19816 3.22797 3.25535 3.27452 3.28500 3.29174 3.29890 3.30602 3.32214 3.32916 3.36593 3.46014 3.65295 3.65703 3.66353 3.68805 3.70916 3.72201 3.72506 3.75823 3.77604 3.77858 3.79773 3.80967 3.82592 3.82780 3.83843 3.87137 3.88116 3.88637 3.89941 3.90315 3.90614 3.91116 3.92451 3.93070 3.93981 3.96694 3.98695 4.08564 4.25276 4.27322 4.41150 4.64911 4.65976 4.96332 4.97727 4.99079 4.99482 5.01037 5.02383 5.03160 5.06728 5.08315 5.33845 5.35778 5.36587 5.37614 5.40846 5.41935 5.46993 5.47307 5.53500 5.61389 5.61875 5.63821 5.64839 5.67107 5.68215 5.69273 5.73076 5.77470 6.32088 6.34413 6.36112 6.40505 6.43380 6.44282 6.48758 6.64012 6.67373 14.55571 49.85225 49.87412 49.89035 49.89351 49.89803 49.91271 49.92607 49.95081 49.95378 66.83365 66.83886 66.85741 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 0.937176 -0.308244 -0.413077 -0.385174 -0.869407 0.507296 0.514620 0.300189 0.263208 0.260998 -0.714910 0.386609 -0.755274 0.411325 0.397947 0.320224 -0.611143 0.361219 -0.631985 0.383887 -0.569869 0.300585 -0.761297 0.398199 0.305826 -0.788821 0.433612 0.305218 -0.578727 0.336508 0.263282 -0.00000 1.25747579e+00 -1.21506517e+00 -6.45238920e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1962 -3.0884 -1.6400 4.7375 -74.5617 -72.1446 -87.9422 10.9283 -9.5677 7.7289 3.6545 6.0716 -9.7261 10.9283 -9.5677 7.7289 -16.4168 -60.3563 -19.3687 34.0756 -20.2526 -2.5950 14.2477 24.2981 -15.4502 10.5807 -2481.6013 -1173.6246 -697.7087 -70.1670 -179.0230 114.4536 89.9186 -57.6050 30.5480 -511.9553 -484.9037 -341.9027 22.3815 11.5275 44.0320 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9926182 6.794E-9 4.796E-5 3.3326194,-2.8786328,-0.4539866,5.0617728,10.1489832,-7.1577775 C01 [X(B1F3H18O9)] 0.4127436 1.7952489 -0.2840528 -0.000047714 -0.000009206 0.000186397 -0.000048777 -0.000043848 -0.000042710 0.000011116 0.000005047 -0.000052122 0.000148977 0.000021536 -0.000008715 0.000004034 0.000067689 -0.000050767 -0.000029978 0.000019778 0.000003606 -0.000001549 0.000020263 0.000014903 -0.000022764 -0.000034950 -0.000020188 0.000014576 0.000003646 -0.000009533 0.000003610 -0.000010824 0.000018599 0.000011959 -0.000023565 -0.000039247 -0.000020561 0.000033945 0.000011605 0.000024807 -0.000041226 0.000039109 0.000005592 0.000033540 -0.000027780 -0.000012530 -0.000008652 0.000018397 -0.000027758 -0.000017578 -0.000009802 -0.000012358 -0.000074468 -0.000050363 0.000008248 0.000107679 0.000095579 0.000012610 0.000060939 -0.000016705 0.000011871 -0.000017741 0.000010400 0.000048142 0.000076730 -0.000045767 -0.000114854 -0.000149869 -0.000025604 0.000041042 -0.000040930 -0.000119703 -0.000026280 -0.000025087 0.000073387 -0.000006079 0.000025245 0.000025335 0.000054578 0.000008631 -0.000028179 -0.000041977 0.000032065 0.000047886 -0.000007648 0.000008440 0.000024134 -0.000002463 0.000000260 0.000019874 0.000044821 0.000013875 -0.000011601 -0.000022693 -0.000041366 -0.000030423 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:-.1494,-2.0003,-.3716;-1.1278,-2.8247,-.8595;-.2858,-1.8037,1.0236;1.1555,-2.4363,-.6452;-.2967,-.6545,-1.0728;-1.2106,-.2597,-1.0367;.4201,.0699,-.904;-2.2455,1.6512,.6442;-1.3452,2.3917,-3.4565;2.4066,-2.577,2.2054;1.417,1.1677,-.7005;.9999,2.0509,-.6563;-2.6227,.6011,-1.0316;-2.4873,1.294,-1.7274;1.9332,1.0475,.1232;-3.4325,.1221,-1.2356;-1.8208,2.5657,-2.6386;-1.1908,3.0161,-2.0354;-1.6937,2.2511,1.1694;-1.146,1.6704,1.7502;2.8524,-2.0859,1.5072;2.3606,-2.3092,.6962;-.2008,3.4286,-.5948;-.7809,3.0725,.1501;.0058,4.3455,-.3897;2.639,.5679,1.708;2.8015,-.4115,1.6796;3.4433,.9745,2.0447;-.097,.5453,2.5618;.8559,.693,2.4399;-.2511,-.3331,2.1814; Gaussian 16 GINC-CIBELES2-248 LAMSABHI Optimization 9Agua-BF3 CONF109 gas 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:-.1494,-2.0003,-.3716;-1.1278,-2.8247,-.8595;-.2858,-1.8037,1.0236;1.1555,-2.4363,-.6452;-.2967,-.6545,-1.0728;-1.2106,-.2597,-1.0367;.4201,.0699,-.904;-2.2455,1.6512,.6442;-1.3452,2.3917,-3.4565;2.4066,-2.577,2.2054;1.417,1.1677,-.7005;.9999,2.0509,-.6563;-2.6227,.6011,-1.0316;-2.4873,1.294,-1.7274;1.9332,1.0475,.1232;-3.4325,.1221,-1.2356;-1.8208,2.5657,-2.6386;-1.1908,3.0161,-2.0354;-1.6937,2.2511,1.1694;-1.146,1.6704,1.7502;2.8524,-2.0859,1.5072;2.3606,-2.3092,.6962;-.2008,3.4286,-.5948;-.7809,3.0725,.1501;.0058,4.3455,-.3897;2.639,.5679,1.708;2.8015,-.4115,1.6796;3.4433,.9745,2.0447;-.097,.5453,2.5618;.8559,.693,2.4399;-.2511,-.3331,2.1814; Optimization 9Agua-BF3 CONF109 gas 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/gas/CONF109/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 R33 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 14 15 17 18 19 19 20 21 21 23 23 26 26 26 29 29 2 3 4 5 22 6 7 13 11 19 17 21 12 15 23 14 16 17 26 18 23 20 24 29 22 27 24 25 27 28 30 30 31 1.3693 1.4156 1.4027 1.5246 1.8077 0.9962 1.033 1.6538 1.4968 0.9697 0.9619 0.963 0.9777 0.9794 1.8285 0.9912 0.9627 1.7005 1.8 0.9816 1.7959 0.9872 1.5959 1.7392 0.9744 1.6841 1.0091 0.962 0.9931 0.962 1.9316 0.9719 0.9696 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 17 8 8 20 10 10 22 4 12 12 12 18 18 24 15 15 15 27 27 28 20 20 30 26 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 18 19 19 19 21 21 21 22 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 30 3 4 5 4 5 5 22 6 7 7 12 15 15 14 16 16 14 18 18 23 20 24 24 22 27 27 21 18 24 25 24 25 25 27 28 30 28 30 30 30 31 31 29 111.4633 114.0825 107.3721 108.9637 108.7477 105.939 116.9772 114.9472 118.4759 110.6583 112.6125 112.0468 107.3183 104.1872 117.2935 108.2992 120.9403 106.7457 105.3955 162.1768 105.6859 107.336 111.1757 104.652 114.7647 107.3236 165.9727 99.3208 97.8421 125.7496 101.2034 120.5494 107.6008 107.5606 121.5607 87.3841 106.8608 103.0478 127.7115 115.7592 107.8832 104.1372 160.5164 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 11 13 11 19 19 21 5 5 11 13 11 19 19 21 6 7 12 14 15 20 24 27 6 7 12 14 15 20 24 27 13 11 23 17 26 29 23 26 13 11 23 17 26 29 23 26 12 8 6 7 1 2 1 1 12 8 6 7 1 2 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 172.3087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.6187 164.2462 165.2808 168.9703 173.3346 169.7968 171.263 176.9559 182.5727 178.8562 190.1362 183.47 174.989 175.9712 179.4314 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 7 7 15 15 15 7 7 7 12 12 12 6 6 16 16 9 14 17 17 17 8 8 8 20 20 20 8 8 24 24 10 27 10 10 10 22 22 22 15 27 28 20 31 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 17 17 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 26 26 26 29 29 4 4 4 5 5 5 5 5 5 22 11 11 11 11 13 13 13 13 23 23 23 23 23 23 26 26 26 26 26 26 17 17 17 17 18 18 23 23 23 23 23 23 23 23 23 29 29 29 29 22 22 26 26 26 26 26 26 30 30 30 30 30 22 22 22 6 7 6 7 6 7 21 12 15 12 15 14 16 14 16 18 24 25 18 24 25 27 28 30 27 28 30 9 18 9 18 23 23 12 24 25 12 18 25 12 18 25 30 31 30 31 4 4 15 28 30 15 28 30 29 29 29 26 26 -137.2991 -12.033 104.8115 52.2377 -173.7373 -68.4967 65.5284 174.5135 -51.4614 -19.0557 -141.9185 -20.7709 -5.7859 115.3617 -166.5789 -47.3202 56.0833 175.3421 -46.6668 55.0916 173.0471 -166.8479 -65.0895 52.866 42.8661 167.1583 -59.2504 164.1861 -71.5216 62.0696 45.9996 -70.466 -81.0517 162.4827 -127.0934 2.6797 70.8392 -29.1501 -147.4991 -82.5999 17.2385 145.4383 30.279 130.1174 -101.6828 123.642 9.4576 10.2051 -103.9793 77.2041 -45.1464 -124.1639 103.1238 -34.6005 -10.2658 -142.9781 79.2976 55.1135 -52.3108 -176.0591 -92.3271 25.9117 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00033 0.00046 0.00083 0.00144 0.00193 0.00232 0.00275 0.00340 0.00384 0.00414 0.00430 0.00508 0.00545 0.00597 0.00698 0.00735 0.00805 0.00865 0.00946 0.00998 0.01096 0.01189 0.01243 0.01315 0.01324 0.01387 0.01458 0.01504 0.01558 0.01647 0.01738 0.01783 0.01927 0.01966 0.02080 0.02206 0.02270 0.02362 0.02389 0.02510 0.02618 0.02866 0.02954 0.03132 0.03358 0.03727 0.04132 0.04901 0.05268 0.05455 0.05644 0.05682 0.05689 0.06414 0.06677 0.07930 0.08042 0.09390 0.09678 0.09957 0.12171 0.15476 0.16096 0.23468 0.25670 0.27999 0.30771 0.35273 0.38844 0.40798 0.41797 0.42822 0.43206 0.43695 0.45659 0.46219 0.46968 0.49442 0.49671 0.50129 0.50803 0.53723 0.53849 0.53998 0.54033 0.54050 Angle between quadratic step and forces= 82.57 degrees. 1 2 3 0.00517770 0.00013073 0.00000010 0.00013179 0.00004574 0.00004574 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 D57 D58 D59 D60 D61 D62 2.58756 2.67508 2.65073 2.88109 3.41602 1.88251 1.95205 3.12519 2.82857 1.83239 1.81782 1.81981 1.84762 1.85086 3.45545 1.87315 1.81928 3.21341 3.40144 1.85501 3.39384 1.86549 3.01579 3.28668 1.84135 3.18241 1.90690 1.81799 1.87674 1.81796 3.65015 1.83665 1.83236 1.94540 1.99112 1.87400 1.90178 1.89801 1.84898 2.04164 2.00621 2.06779 1.93135 1.96546 1.95559 1.87306 1.81841 2.04716 1.89018 2.11081 1.86306 1.83950 2.83052 1.84457 1.87337 1.94038 1.82652 2.00302 1.87315 2.89677 1.73348 1.70767 2.19475 1.76633 2.10398 1.87799 1.87729 2.12163 1.52514 1.86507 1.79852 2.22899 2.02038 1.88292 1.81754 2.80154 3.00735 3.11749 2.86664 2.88469 2.94909 3.02526 2.96351 2.98910 3.08846 3.18650 3.12163 3.31850 3.20216 3.05413 3.07128 3.13167 -2.39632 -0.21001 1.82931 0.91172 -3.03229 -1.19549 1.14369 3.04584 -0.89817 -0.33258 -2.47694 -0.36252 -0.10098 2.01344 -2.90735 -0.82589 0.97884 3.06030 -0.81449 0.96153 3.02024 -2.91204 -1.13603 0.92269 0.74815 2.91746 -1.03411 2.86559 -1.24829 1.08332 0.80284 -1.22986 -1.41462 2.83586 -2.21820 0.04677 1.23638 -0.50876 -2.57435 -1.44164 0.30087 2.53838 0.52847 2.27098 -1.77470 2.15796 0.16507 0.17811 -1.81478 1.34747 -0.78795 -2.16707 1.79985 -0.60389 -0.17917 -2.49544 1.38401 0.96191 -0.91300 -3.07281 -1.61141 0.45224 0.00008 -0.00005 0.00009 0.00009 -0.00007 0.00001 0.00002 -0.00003 0.00001 0.00005 0.00002 0.00002 0.00003 0.00002 -0.00001 0.00005 0.00003 0.00001 0.00001 0.00008 -0.00004 0.00003 -0.00002 0.00001 0.00004 0.00004 0.00005 0.00003 -0.00001 0.00001 -0.00003 0.00003 0.00005 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00002 -0.00000 -0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00004 -0.00002 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00081 0.00077 0.00044 -0.00919 0.00009 0.00001 -0.00095 0.00011 0.00009 0.00004 -0.00012 0.00007 -0.00003 -0.00018 0.00019 0.00005 -0.00043 0.00103 0.00030 -0.00257 0.00016 -0.00151 -0.00062 0.00037 0.00102 0.00038 0.00006 -0.00021 -0.00001 -0.00165 0.00010 0.00012 0.00024 -0.00031 0.00019 0.00019 0.00027 -0.00060 0.00279 0.00023 0.00005 0.00006 0.00048 -0.00062 -0.00021 -0.00087 0.00102 0.00003 -0.00048 -0.00034 0.00067 0.00001 0.00026 0.00101 -0.00040 0.00192 0.00611 0.00255 0.00607 -0.00081 -0.00106 0.00037 -0.00033 0.00146 -0.00022 0.00168 0.00129 -0.00026 0.00016 -0.00249 -0.00051 -0.00004 -0.00109 0.00046 0.00136 -0.00071 0.00058 0.00020 0.00021 0.00104 0.00080 0.00055 0.00067 -0.00003 0.00015 0.00049 -0.00056 0.00168 -0.00042 -0.00044 0.00145 0.00764 0.00788 0.00797 0.00567 0.00612 0.00512 0.00557 0.00508 0.00552 -0.08571 0.00270 0.00253 0.00345 0.00328 -0.00259 -0.00272 -0.00280 -0.00292 -0.00200 -0.00253 -0.00371 -0.00167 -0.00220 -0.00338 -0.00174 0.00179 0.00110 -0.00203 0.00151 0.00082 -0.00577 -0.00554 -0.00621 -0.00598 0.02281 0.02244 -0.01988 -0.01853 -0.01879 0.00117 0.00021 0.00146 0.00192 0.00096 0.00221 -0.00165 -0.00158 -0.00294 -0.00287 0.09245 0.08302 -0.01958 -0.02210 -0.01997 -0.01215 -0.01466 -0.01253 0.00101 -0.00060 0.00226 -0.00060 -0.00165 0.00008 -0.00081 0.00074 0.00042 -0.00925 0.00009 0.00005 -0.00095 0.00016 0.00009 0.00004 -0.00012 0.00008 0.00002 -0.00018 0.00019 0.00005 -0.00043 0.00107 0.00030 -0.00257 0.00016 -0.00151 -0.00061 0.00031 0.00100 0.00039 0.00006 -0.00022 -0.00001 -0.00164 0.00010 0.00012 0.00023 -0.00030 0.00027 0.00022 0.00022 -0.00066 0.00265 0.00026 0.00000 0.00008 0.00046 -0.00058 -0.00022 -0.00087 0.00101 0.00004 -0.00047 -0.00033 0.00066 -0.00000 0.00027 0.00101 -0.00040 0.00201 0.00615 0.00222 0.00580 -0.00082 -0.00106 0.00037 -0.00032 0.00146 -0.00023 0.00165 0.00132 -0.00027 0.00016 -0.00249 -0.00051 -0.00004 -0.00109 0.00046 0.00136 -0.00070 0.00056 0.00020 0.00020 0.00106 0.00081 0.00055 0.00053 -0.00004 0.00014 0.00048 -0.00052 0.00168 -0.00042 -0.00043 0.00153 0.00755 0.00781 0.00782 0.00566 0.00610 0.00510 0.00554 0.00509 0.00553 -0.08574 0.00271 0.00253 0.00345 0.00327 -0.00262 -0.00274 -0.00279 -0.00291 -0.00197 -0.00250 -0.00369 -0.00168 -0.00221 -0.00339 -0.00173 0.00181 0.00111 -0.00203 0.00152 0.00082 -0.00577 -0.00553 -0.00622 -0.00598 0.02281 0.02245 -0.01988 -0.01853 -0.01878 0.00117 0.00021 0.00146 0.00192 0.00097 0.00222 -0.00164 -0.00158 -0.00294 -0.00287 0.09244 0.08305 -0.01955 -0.02206 -0.01997 -0.01214 -0.01465 -0.01256 0.00099 -0.00058 0.00227 -0.00059 -0.00165 2.58764 2.67427 2.65147 2.88151 3.40676 1.88260 1.95211 3.12424 2.82873 1.83249 1.81785 1.81969 1.84769 1.85089 3.45527 1.87334 1.81934 3.21298 3.40252 1.85531 3.39127 1.86565 3.01428 3.28607 1.84166 3.18342 1.90729 1.81805 1.87652 1.81795 3.64850 1.83675 1.83248 1.94564 1.99082 1.87427 1.90199 1.89822 1.84832 2.04429 2.00647 2.06780 1.93143 1.96592 1.95500 1.87284 1.81754 2.04817 1.89022 2.11033 1.86273 1.84016 2.83051 1.84483 1.87437 1.93999 1.82853 2.00917 1.87537 2.90257 1.73266 1.70661 2.19512 1.76601 2.10544 1.87776 1.87893 2.12295 1.52488 1.86524 1.79604 2.22847 2.02034 1.88182 1.81800 2.80290 3.00665 3.11804 2.86683 2.88489 2.95015 3.02607 2.96407 2.98963 3.08842 3.18664 3.12211 3.31798 3.20384 3.05371 3.07085 3.13320 -2.38877 -0.20220 1.83713 0.91738 -3.02619 -1.19039 1.14922 3.05093 -0.89265 -0.41832 -2.47423 -0.35999 -0.09753 2.01671 -2.90997 -0.82863 0.97605 3.05738 -0.81646 0.95903 3.01655 -2.91372 -1.13823 0.91929 0.74642 2.91927 -1.03300 2.86356 -1.24677 1.08414 0.79707 -1.23540 -1.42084 2.82988 -2.19539 0.06922 1.21650 -0.52729 -2.59312 -1.44047 0.30108 2.53984 0.53039 2.27194 -1.77248 2.15632 0.16349 0.17518 -1.81765 1.43991 -0.70490 -2.18662 1.77779 -0.62386 -0.19132 -2.51009 1.37144 0.96290 -0.91358 -3.07054 -1.61200 0.45060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000023 0.035612 0.005238 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.010604e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1080.6058829918 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) -0.0333718796 0.000000 1.369277 0.000000 1.415591 2.301589 0.000000 1.402708 2.325940 2.293915 0.000000 1.524605 2.333657 2.390738 2.338071 0.000000 2.144292 2.572432 2.735671 3.238705 0.996180 0.000000 2.212069 3.282764 2.779246 2.624644 1.032982 1.668982 0.000000 4.331113 4.852197 3.990045 5.471411 3.473030 2.747336 3.464503 0.000000 5.498723 5.831225 6.228569 6.121029 4.007595 3.592190 3.875866 4.263168 0.000000 3.675121 4.684653 3.040268 3.116180 4.663735 5.381907 4.541004 6.477370 8.415540 0.000000 3.549310 4.737130 3.834168 3.613880 2.529013 3.009165 1.496815 3.931383 4.089484 4.842121 0.000000 4.220587 5.323468 4.396849 4.489857 3.028804 3.220233 2.078888 3.519008 3.668369 5.620068 0.977717 0.000000 3.649666 3.741767 3.932975 4.863109 2.643555 1.653782 3.091435 2.013289 3.273844 6.772903 4.092651 3.919898 0.000000 4.261008 4.423306 4.691528 5.325055 3.003957 2.126281 3.260248 2.410509 2.344984 7.375733 4.039056 3.725635 0.991230 0.000000 3.724338 5.032783 3.723386 3.651287 3.049537 3.596900 2.073724 4.254071 5.036767 4.206757 0.979433 1.576497 4.721097 4.798527 0.000000 4.003710 3.759920 4.326044 5.286157 3.234589 2.263178 3.867163 2.698301 3.799988 7.295224 4.989705 4.868421 0.962724 1.583863 5.611864 0.000000 5.364730 5.718551 5.904155 6.152354 3.891512 3.304734 3.776114 3.434162 0.961946 8.232963 4.024155 3.485776 2.661731 1.700464 4.901464 3.246054 0.000000 5.386725 5.958378 5.779899 6.096437 3.898644 3.424783 3.543332 3.186867 1.559829 7.887245 3.464000 2.762742 2.981653 2.177489 4.277168 3.747038 0.981626 0.000000 4.778501 5.495518 4.294769 5.777750 3.927062 3.377076 3.677655 0.969660 4.641145 6.418440 3.787731 3.260173 2.903468 3.152357 3.962028 3.652442 3.823091 3.333075 0.000000 4.355343 5.197725 3.651998 5.281978 3.754423 3.390595 3.472633 1.559600 5.260182 5.555936 3.581565 3.246659 3.326010 3.746225 3.537890 4.066958 4.529701 4.017972 0.987174 0.000000 3.542313 4.689183 3.187699 2.763136 4.315369 5.129766 4.046941 6.379564 7.893529 0.963003 4.185718 5.022495 6.606237 7.099209 3.546663 7.204035 7.788670 7.411366 6.292138 5.491455 0.000000 2.745143 3.854165 2.714052 1.807679 3.595683 4.467336 3.462153 6.074829 7.285394 1.533473 3.863924 4.763504 6.024020 6.508398 3.431983 6.572923 7.236659 6.959404 6.120312 5.407832 0.974400 0.000000 5.433659 6.327144 5.477500 6.019858 4.112070 3.849479 3.429559 2.979097 3.251718 7.120880 2.782110 1.828545 3.748413 3.326677 3.277055 4.667637 2.746936 1.795941 2.593785 3.079587 6.644580 6.414822 0.000000 5.138503 5.993073 4.978505 5.893144 3.952307 3.563297 3.401396 2.099834 3.713430 6.804521 3.030315 2.205755 3.300976 3.098352 3.386418 4.201907 3.019120 2.224383 1.595885 2.158596 6.453851 6.255443 1.009088 0.000000 6.347682 7.274442 6.316248 6.883289 5.055502 4.806910 4.326311 3.660161 3.879088 7.773014 3.490921 2.514880 4.619661 4.161273 3.854186 5.511287 3.400201 2.430494 3.115412 3.614192 7.284558 7.142104 0.962039 1.590872 0.000000 4.323811 5.682435 3.827148 4.094273 4.224420 4.799804 3.463288 5.115058 6.772941 3.192452 2.766553 3.236644 5.932321 6.213562 1.799966 6.762175 6.540172 5.888519 4.679341 3.942607 2.669902 3.062475 4.642370 4.516246 5.060147 0.000000 3.929296 5.263976 3.449608 3.494781 4.151343 4.847504 3.546519 5.549657 7.171636 2.263209 3.174132 3.842532 6.147998 6.518235 2.303229 6.902591 6.991080 6.441108 5.249456 4.463439 1.684060 2.182375 5.378934 5.226022 5.892954 0.993128 0.000000 5.253081 6.615304 4.760924 4.909442 5.134209 5.716388 4.318917 5.897560 7.429787 3.703194 3.417481 3.797918 6.811691 7.035792 2.444999 7.665712 7.223254 6.503104 5.365120 4.651092 3.162917 3.711224 5.125370 5.082827 5.395069 0.962024 1.570358 0.000000 3.884323 4.911708 2.814199 4.554485 3.832750 3.851952 3.536301 3.084827 6.417719 4.017935 3.649908 3.718284 4.392633 4.967032 3.212546 5.072025 5.839287 5.332525 2.719927 1.739238 4.090759 4.203421 4.276466 3.559578 4.812834 2.866223 3.177277 3.603420 0.000000 4.021092 5.214901 3.089152 4.404534 3.934936 4.155140 3.429335 3.709636 6.519091 3.626638 3.225263 3.383940 4.915375 5.376323 2.579438 5.676803 6.038455 5.441952 3.246930 2.332125 3.546577 3.783920 4.220187 3.685733 4.697939 1.931575 2.362933 2.632446 0.971912 0.000000 3.050818 4.027799 1.871947 3.793525 3.270323 3.358866 3.183162 3.205929 6.356681 3.478296 3.652377 3.911574 4.101316 4.788185 3.303497 4.690904 5.839428 5.466440 3.127874 2.236266 3.627406 3.596046 4.675489 4.000639 5.344731 3.064078 3.094546 3.921282 0.969641 1.531396 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:-1.3808,1.6158,-.0235;-1.3187,2.945,.2995;-1.6468,.8179,1.1151;-2.3185,1.3125,-1.0217;-.0221,1.2214,-.5916;.7578,1.4606,-.0199;.0911,.2726,-.984;2.1893,-.077,1.7505;3.7161,1.1545,-2.0346;-4.0977,-.8255,.3832;.3288,-1.0875,-1.562;1.2149,-1.4388,-1.3445;2.1734,1.6985,.8013;2.8774,1.5575,.1179;-.3292,-1.741,-1.247;2.3109,2.5624,1.2031;3.8171,.8698,-1.1213;3.6138,-.0903,-1.1002;2.1701,-1.0464,1.7478;1.2268,-1.2951,1.8989;-3.7141,-1.01,-.4806;-3.3374,-.1592,-.7699;2.8945,-1.6764,-.6618;2.6701,-1.5279,.3107;3.416,-2.4827,-.7201;-1.6322,-2.681,-.4355;-2.4614,-2.1355,-.4703;-1.8689,-3.5673,-.7253;-.4841,-1.602,1.9588;-.8382,-2.1606,1.2467;-.9426,-.7551,1.8458; 0.5662898 0.3684690 0.2928592 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= 1.39D-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 -1012.99261822736 -1012.99261823 1 1.009877909940e+03 -4.563054905095e+03 1.459611865816e+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 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= 850000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.13% of shell-pairs survive, threshold= 0.20 IRatSp=81. 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= 4.45D+01 1.26D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.97D+00 2.50D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.66D-02 1.77D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.12D-04 1.11D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.95D-07 3.32D-05. 68 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.09D-10 9.85D-07. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.63D-13 2.84D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.41D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 541 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.002 1.289 96.066 -1.518 2.617 85.096 108.991 0.486 115.108 -1.419 3.620 105.538 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9854.100S Fri Sep 30 00:18:45 2022 -24.65229 -24.64947 -24.63760 -19.17791 -19.16799 -19.15489 -19.15486 -19.15428 -19.14746 -19.14194 -19.12619 -19.12341 -6.87001 -1.20657 -1.16441 -1.15914 -1.07915 -1.05782 -1.05043 -1.04709 -1.03694 -1.03284 -1.02602 -1.01858 -1.00589 -0.60432 -0.60000 -0.58640 -0.57617 -0.57126 -0.56240 -0.55699 -0.55512 -0.54758 -0.54000 -0.52502 -0.50702 -0.49957 -0.46400 -0.45935 -0.44650 -0.43469 -0.42785 -0.42386 -0.41621 -0.41016 -0.40189 -0.39705 -0.39596 -0.38711 -0.37963 -0.37322 -0.36834 -0.36660 -0.35494 -0.35151 -0.35055 -0.34258 -0.34125 -0.32984 -0.31654 -0.02217 -0.00426 0.01118 0.02684 0.03014 0.04644 0.05922 0.06415 0.07923 0.08603 0.08872 0.10894 0.11061 0.11377 0.11512 0.12321 0.13077 0.13260 0.14161 0.14397 0.15457 0.16063 0.16241 0.16609 0.18177 0.18545 0.18734 0.19083 0.19432 0.20269 0.20737 0.21744 0.22454 0.22642 0.23052 0.23185 0.23552 0.23911 0.24361 0.24603 0.24933 0.25487 0.26334 0.26459 0.26950 0.27529 0.27991 0.28268 0.28723 0.29050 0.29627 0.30282 0.31294 0.31425 0.32330 0.33697 0.34113 0.34500 0.35863 0.36638 0.37734 0.38394 0.39461 0.40684 0.41800 0.42700 0.43588 0.44065 0.44914 0.46971 0.47736 0.49318 0.49521 0.50999 0.51930 0.52131 0.53142 0.53565 0.54365 0.54995 0.56333 0.56528 0.57860 0.58726 0.59694 0.59999 0.60808 0.61561 0.62728 0.63422 0.64412 0.65490 0.67514 0.68761 0.70625 0.77674 0.89809 0.91855 0.94741 0.95082 0.96061 0.96508 0.97521 0.97682 0.98813 1.00153 1.00258 1.01970 1.02296 1.03178 1.03854 1.05203 1.05433 1.06435 1.06788 1.07411 1.07860 1.08674 1.09933 1.10414 1.11728 1.11917 1.13246 1.15745 1.18079 1.21910 1.23936 1.24952 1.25886 1.27197 1.28272 1.28396 1.29666 1.31006 1.31552 1.32238 1.32702 1.33665 1.35069 1.35804 1.36179 1.36789 1.38070 1.39157 1.39857 1.40596 1.41282 1.42024 1.43607 1.44330 1.45320 1.45629 1.46202 1.46661 1.47171 1.48966 1.50395 1.51265 1.51823 1.54325 1.54918 1.55396 1.56794 1.58169 1.60830 1.61706 1.64310 1.66053 1.67363 1.68555 1.70151 1.70920 1.72154 1.73292 1.74855 1.75630 1.78013 1.81685 1.83265 1.86596 1.87966 1.94833 1.97685 1.99290 2.00007 2.00870 2.01921 2.02269 2.05902 2.10211 2.16086 2.17872 2.21103 2.23496 2.24995 2.27600 2.29800 2.30245 2.31274 2.33473 2.33856 2.34942 2.37041 2.39528 2.42201 2.44626 2.47579 2.50533 2.52345 2.54347 2.54882 2.60367 2.62615 2.64038 2.69169 2.69594 2.70650 2.72957 2.75807 2.78552 2.79691 2.84977 2.87247 2.91087 3.04292 3.06087 3.06473 3.09377 3.11007 3.11306 3.12087 3.12702 3.13293 3.14211 3.14766 3.15091 3.15758 3.17435 3.18776 3.19816 3.22797 3.25535 3.27452 3.28500 3.29174 3.29890 3.30602 3.32214 3.32916 3.36593 3.46014 3.65295 3.65703 3.66353 3.68805 3.70916 3.72201 3.72506 3.75823 3.77604 3.77858 3.79773 3.80967 3.82592 3.82780 3.83843 3.87137 3.88116 3.88637 3.89941 3.90315 3.90614 3.91116 3.92451 3.93070 3.93981 3.96694 3.98695 4.08564 4.25276 4.27322 4.41150 4.64911 4.65976 4.96332 4.97727 4.99079 4.99482 5.01037 5.02383 5.03160 5.06728 5.08315 5.33845 5.35778 5.36587 5.37614 5.40846 5.41935 5.46993 5.47307 5.53500 5.61389 5.61875 5.63821 5.64839 5.67107 5.68215 5.69273 5.73076 5.77470 6.32088 6.34413 6.36112 6.40505 6.43380 6.44282 6.48758 6.64012 6.67373 14.55571 49.85225 49.87412 49.89035 49.89351 49.89803 49.91271 49.92607 49.95081 49.95378 66.83365 66.83886 66.85741 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 0.937176 -0.308244 -0.413077 -0.385174 -0.869407 0.507296 0.514620 0.300189 0.263208 0.260998 -0.714910 0.386609 -0.755274 0.411325 0.397947 0.320225 -0.611143 0.361219 -0.631985 0.383887 -0.569868 0.300585 -0.761297 0.398198 0.305826 -0.788821 0.433612 0.305218 -0.578727 0.336508 0.263282 -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 0.937176 -0.308244 -0.413077 -0.385174 0.152509 0.069646 -0.023724 0.013284 0.052091 -0.008285 -0.057272 -0.049992 0.021063 -0.00000 1.25747565e+00 -1.21506494e+00 -6.45239273e-01 9.90024709e+01 1.28858328e+00 9.60657219e+01 -1.51836962e+00 2.61741866e+00 8.50955472e+01 -6.9225 -2.8600 0.0009 0.0010 0.0012 2.8036 33.1002 39.6021 43.7160 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 33.0952 39.5999 43.7153 47.4735 55.3530 63.6235 66.6840 74.1337 89.2250 94.1182 100.4062 154.0110 164.0775 169.5704 177.1943 190.3718 219.7446 231.4929 236.1793 246.7503 263.9266 276.4062 286.1575 289.9274 297.5222 320.7574 338.7855 346.3449 372.5032 387.6182 395.5203 409.7533 446.0201 451.6471 489.5964 494.2754 515.0427 517.6538 527.2224 539.0874 570.2277 601.4832 637.7098 667.2882 692.3529 728.4185 739.9798 789.1870 803.9568 812.9184 840.9049 885.2657 923.4057 928.8981 989.1337 1016.1394 1101.9333 1136.8074 1146.8800 1331.0134 1633.9855 1647.4957 1649.2423 1669.3979 1674.5057 1689.9304 1711.7817 1727.7198 1781.7922 2571.4019 2966.9032 3188.8102 3267.7139 3329.5291 3392.5894 3492.7204 3528.0373 3582.9857 3656.0053 3682.4565 3734.1840 3756.5287 3869.7201 3870.8189 3875.6858 3877.9415 3880.0490 6.0442 5.6830 5.4917 6.2056 7.0783 7.7056 6.8058 7.5064 6.7584 6.9158 7.2779 6.2148 5.1532 4.9555 6.3800 5.9929 5.7824 4.6375 4.9620 1.2535 4.0156 2.0846 2.2001 3.8652 4.8088 1.2049 4.9238 5.7133 1.3502 1.2690 2.5620 1.2532 1.1324 1.0837 2.8575 4.5951 3.0889 1.1409 1.6412 1.0605 1.2525 1.0623 1.0439 1.0858 1.1183 1.0695 9.6328 1.0498 1.0703 1.0886 1.0712 1.0812 7.4095 1.0927 1.0855 2.5295 1.4149 3.4769 1.0722 1.3269 1.0757 1.0773 1.0714 1.0699 1.0698 1.0718 1.0690 1.0648 1.0665 1.0945 1.0717 1.0689 1.0664 1.0663 1.0639 1.0618 1.0536 1.0789 1.0579 1.0515 1.0675 1.0758 1.0695 1.0670 1.0657 1.0663 1.0682 0.0039 0.0053 0.0062 0.0082 0.0128 0.0184 0.0178 0.0243 0.0317 0.0361 0.0432 0.0869 0.0817 0.0840 0.1180 0.1280 0.1645 0.1464 0.1631 0.0450 0.1648 0.0938 0.1061 0.1914 0.2508 0.0730 0.3330 0.4038 0.1104 0.1123 0.2361 0.1240 0.1327 0.1302 0.4036 0.6614 0.4828 0.1801 0.2688 0.1816 0.2400 0.2264 0.2501 0.2849 0.3158 0.3344 3.1077 0.3852 0.4076 0.4238 0.4463 0.4992 3.7224 0.5555 0.6257 1.5388 1.0123 2.6474 0.8310 1.3850 1.6921 1.7229 1.7171 1.7568 1.7673 1.8034 1.8456 1.8727 1.9949 4.2637 5.5581 6.4042 6.7090 6.9649 7.2146 7.6319 7.7264 8.1604 8.3311 8.4008 8.7704 8.9444 9.4359 9.4190 9.4313 9.4481 9.4746 1.9181 1.3093 1.3447 3.1087 2.7423 4.0498 0.7822 2.3224 0.2120 0.7243 0.7851 3.2902 0.8642 11.6764 6.0778 12.9516 11.9528 56.6677 9.2295 51.3509 57.1632 9.4529 44.9636 70.1233 49.4675 63.5809 17.0758 11.8921 54.1368 53.7575 39.8558 33.8077 14.0613 2.6328 5.4934 11.6535 27.7031 114.3471 31.3693 73.3096 206.1768 12.0092 105.9318 217.8961 169.0243 163.6911 6.6542 115.9773 346.6166 149.6147 139.2553 42.6795 341.7335 31.4023 147.4148 125.8247 459.1722 313.5054 124.5619 94.0305 74.4384 86.8703 101.5625 77.7896 6.3534 32.2308 65.5618 23.0659 107.1822 1800.3690 1262.2040 1107.9303 1298.6848 923.3083 786.3769 655.1051 544.0189 755.5536 381.8498 327.8390 199.8858 505.4978 82.3448 95.2643 69.3285 74.5368 72.6348 0.00 0.01 -0.05 -0.07 0.04 -0.14 0.10 0.08 0.02 -0.02 -0.11 0.01 -0.00 0.05 -0.08 -0.00 0.02 -0.06 -0.01 0.05 -0.09 -0.07 -0.04 -0.01 0.37 0.04 0.20 0.21 -0.03 0.46 -0.01 0.06 -0.10 -0.02 0.05 -0.08 -0.04 -0.02 0.02 0.03 -0.01 0.09 -0.02 0.06 -0.12 -0.06 -0.04 0.06 0.18 -0.01 0.20 0.11 0.00 0.12 -0.06 -0.04 -0.03 -0.06 -0.05 -0.04 -0.01 -0.03 0.36 -0.07 -0.04 0.27 -0.03 0.02 -0.03 -0.05 -0.00 -0.03 -0.06 0.00 -0.04 0.01 -0.00 -0.12 -0.01 -0.03 0.02 0.00 0.01 -0.16 -0.06 -0.04 -0.08 -0.02 -0.03 -0.11 -0.03 -0.03 -0.11 -0.02 -0.00 0.04 0.05 -0.02 0.12 0.07 -0.07 0.01 -0.12 0.08 0.11 -0.07 0.02 -0.11 -0.02 0.05 -0.19 -0.08 0.00 -0.07 -0.12 0.13 -0.09 0.56 -0.08 0.08 -0.20 -0.10 -0.22 -0.05 -0.03 -0.01 -0.03 0.01 -0.01 -0.03 0.09 -0.22 0.06 0.02 -0.12 -0.02 -0.04 0.03 -0.05 0.10 -0.24 0.29 -0.08 0.11 0.18 -0.05 0.08 -0.07 0.13 -0.04 -0.05 0.07 -0.00 -0.01 -0.04 -0.14 -0.01 -0.00 -0.04 -0.03 0.02 0.01 -0.05 0.07 -0.00 -0.07 -0.01 0.06 -0.01 -0.04 0.04 -0.00 -0.03 -0.01 -0.00 -0.03 0.03 -0.02 -0.07 0.06 -0.01 -0.06 0.06 -0.03 -0.07 0.06 0.01 -0.03 -0.05 0.08 -0.03 -0.04 -0.07 -0.02 -0.07 0.03 0.03 -0.08 0.01 -0.10 -0.01 -0.00 -0.12 0.02 -0.03 -0.11 -0.01 0.08 -0.10 -0.03 0.24 0.29 0.19 0.01 0.15 -0.02 -0.11 -0.11 0.00 -0.07 -0.06 -0.09 -0.07 -0.05 0.11 -0.01 0.05 0.14 -0.06 -0.11 0.10 -0.19 -0.05 0.15 0.10 0.17 0.16 0.05 0.18 0.02 0.06 -0.10 -0.12 0.06 -0.08 -0.07 -0.02 0.06 -0.01 0.01 0.02 -0.08 0.01 0.12 -0.20 0.02 0.03 -0.18 0.06 0.15 -0.26 -0.08 -0.01 0.21 -0.05 0.02 0.13 -0.12 -0.03 0.29 0.04 0.06 0.09 -0.03 0.04 0.14 0.06 0.07 0.08 -0.01 -0.05 -0.05 0.10 -0.10 0.15 -0.11 -0.19 -0.16 -0.00 0.16 -0.11 -0.02 -0.07 -0.05 -0.02 -0.03 -0.06 0.00 -0.07 -0.04 -0.04 0.10 0.04 -0.03 -0.03 -0.03 0.48 0.27 0.42 0.05 -0.07 -0.01 0.04 -0.07 0.05 -0.06 0.06 -0.06 -0.04 0.05 -0.05 0.02 -0.06 -0.04 -0.11 0.09 -0.12 -0.03 0.02 -0.02 -0.00 0.02 0.03 0.01 0.10 0.08 0.02 0.05 0.04 0.04 0.15 0.25 -0.02 0.10 0.02 0.04 0.02 0.10 0.03 0.06 0.10 0.06 0.03 0.15 -0.05 0.02 -0.08 -0.01 0.09 0.01 -0.14 0.05 -0.10 0.02 -0.06 -0.05 0.06 -0.08 -0.05 0.00 -0.08 -0.08 0.11 0.00 0.04 0.25 0.02 -0.07 0.11 0.11 0.11 0.03 0.01 0.11 0.05 -0.14 -0.01 0.07 -0.12 -0.04 -0.01 -0.16 0.02 -0.20 0.07 0.04 -0.23 0.15 -0.07 -0.02 -0.07 -0.03 -0.03 -0.17 0.01 -0.02 -0.13 0.01 -0.04 0.06 0.01 -0.03 0.13 0.01 -0.02 -0.19 -0.01 -0.18 0.11 -0.05 -0.11 0.17 -0.07 -0.07 0.17 -0.03 -0.19 0.07 -0.01 -0.18 0.03 -0.05 0.06 -0.02 -0.00 0.08 -0.01 0.07 0.02 0.13 0.04 -0.05 0.13 0.02 0.11 0.19 0.09 -0.07 -0.18 -0.08 -0.04 -0.14 -0.08 -0.11 -0.17 -0.09 -0.17 -0.08 -0.07 -0.14 -0.11 -0.07 -0.17 -0.08 -0.10 0.10 -0.04 -0.07 -0.02 -0.05 -0.00 0.32 -0.14 -0.09 0.04 -0.09 0.00 0.09 0.13 -0.22 0.05 0.08 -0.14 0.08 0.10 -0.16 -0.11 -0.01 0.05 -0.25 0.08 -0.01 -0.35 0.01 -0.10 0.00 0.04 -0.02 -0.02 0.01 0.02 -0.06 0.00 0.06 -0.04 0.04 0.07 -0.04 0.11 0.04 -0.09 -0.01 0.11 -0.14 0.09 -0.02 -0.10 0.08 0.00 -0.03 -0.01 0.07 0.00 -0.10 0.11 -0.17 0.06 -0.03 -0.11 0.07 0.07 -0.03 0.05 0.05 -0.03 0.03 0.05 0.01 0.08 0.04 -0.07 0.16 0.06 -0.08 0.15 0.08 -0.06 0.19 -0.02 0.01 -0.20 0.18 -0.00 -0.12 0.12 0.08 -0.16 0.18 -0.01 0.09 -0.04 0.03 0.06 0.05 0.04 0.01 -0.09 -0.05 0.17 -0.02 -0.03 0.11 -0.12 -0.04 0.04 -0.07 -0.05 0.10 -0.10 -0.09 -0.11 -0.02 -0.15 -0.02 0.00 0.38 -0.04 0.07 -0.03 0.07 -0.06 -0.01 0.11 -0.10 -0.08 -0.09 0.03 -0.08 -0.07 0.04 0.04 0.03 -0.01 -0.07 -0.11 0.09 -0.12 -0.03 -0.00 -0.09 -0.04 -0.01 -0.11 -0.11 -0.03 -0.11 -0.08 0.05 0.30 -0.08 0.04 0.22 -0.07 -0.05 -0.09 -0.04 -0.04 -0.12 -0.08 -0.04 -0.12 -0.06 -0.07 0.24 -0.12 0.09 0.23 -0.13 0.04 0.27 -0.13 0.10 -0.11 -0.02 0.18 -0.02 -0.03 0.15 -0.06 -0.01 0.09 -0.02 0.06 -0.02 0.09 0.06 -0.04 0.08 0.08 0.01 -0.15 0.11 0.09 -0.09 -0.00 -0.16 -0.08 -0.07 -0.12 -0.13 -0.02 -0.11 0.22 -0.06 0.14 -0.03 -0.00 0.10 -0.11 -0.08 -0.10 -0.05 -0.06 -0.04 -0.05 -0.02 0.06 -0.19 -0.10 0.03 -0.15 -0.04 0.07 -0.04 -0.07 -0.05 -0.30 -0.07 0.02 -0.09 -0.01 0.10 -0.08 -0.02 0.08 0.28 -0.06 0.20 0.26 -0.06 0.10 -0.00 -0.03 -0.06 -0.02 0.00 0.00 -0.06 -0.02 0.09 0.08 -0.03 0.12 -0.07 -0.02 0.01 -0.03 -0.07 -0.03 -0.02 -0.06 -0.03 -0.05 -0.07 -0.00 0.23 0.06 -0.20 0.17 0.03 -0.14 0.22 0.06 -0.18 -0.07 0.08 -0.02 -0.08 0.07 -0.01 0.02 0.05 -0.03 -0.10 0.08 0.02 -0.06 0.12 -0.08 -0.07 0.12 -0.07 -0.02 0.07 0.08 -0.06 -0.15 -0.10 -0.05 0.03 -0.06 -0.01 0.02 0.04 0.13 -0.05 0.31 0.15 -0.04 0.22 -0.04 -0.10 -0.07 -0.04 -0.08 -0.07 0.14 -0.08 0.25 0.04 -0.17 0.05 0.04 0.06 -0.06 0.17 0.03 -0.03 -0.02 -0.15 -0.07 -0.02 -0.17 -0.10 -0.03 0.03 0.03 -0.05 0.04 0.02 0.34 -0.03 0.00 0.24 -0.11 -0.02 0.37 -0.01 -0.02 -0.08 -0.05 0.00 -0.05 -0.01 -0.02 -0.11 -0.02 -0.05 -0.06 -0.07 -0.03 -0.12 -0.07 -0.00 -0.02 -0.05 -0.03 -0.04 -0.05 0.02 0.11 -0.03 -0.04 -0.07 0.04 0.07 -0.11 0.00 0.08 -0.08 -0.16 -0.01 -0.05 -0.16 -0.05 -0.03 -0.11 -0.12 -0.02 -0.10 0.02 -0.04 0.01 -0.06 -0.13 -0.10 0.01 0.19 -0.02 -0.25 0.18 0.02 -0.14 -0.09 -0.13 -0.07 -0.07 -0.07 -0.07 0.18 -0.00 -0.21 -0.17 -0.12 -0.07 0.02 0.05 -0.05 0.08 0.04 -0.00 -0.04 -0.10 0.04 -0.05 -0.06 0.07 -0.09 -0.00 0.01 -0.16 0.05 0.07 0.14 0.02 0.05 0.05 -0.03 0.03 0.17 0.04 0.06 0.14 0.27 -0.03 0.10 0.21 -0.02 0.15 0.22 0.10 -0.07 0.09 0.16 -0.04 0.20 0.05 -0.03 0.13 0.21 -0.02 0.01 -0.01 -0.06 0.01 0.00 -0.03 -0.01 -0.03 0.01 -0.00 -0.04 -0.01 0.02 0.01 0.01 -0.06 0.01 -0.06 0.02 -0.02 0.04 -0.13 0.22 0.08 0.11 -0.21 0.05 0.02 0.01 -0.11 0.04 -0.01 -0.09 0.10 0.06 0.16 -0.22 -0.08 0.13 -0.12 -0.13 -0.09 0.02 0.00 0.18 -0.26 -0.00 0.22 0.12 -0.22 0.09 0.15 -0.15 0.02 -0.13 0.27 0.00 -0.10 0.20 0.02 -0.01 0.00 0.02 -0.03 -0.03 -0.12 0.28 0.10 -0.08 0.16 0.14 -0.16 0.26 0.00 -0.03 -0.06 -0.00 -0.02 -0.06 -0.00 -0.02 -0.06 -0.03 -0.05 -0.03 0.01 -0.03 -0.04 0.01 -0.04 -0.02 -0.03 0.05 -0.01 -0.02 0.07 -0.05 0.15 0.08 -0.11 -0.08 0.01 0.04 0.01 0.05 0.06 -0.08 0.03 0.03 -0.04 0.06 0.05 -0.05 0.01 -0.00 -0.03 -0.07 0.01 0.00 -0.23 -0.26 0.05 0.03 0.02 0.03 0.03 0.01 0.03 0.05 -0.07 0.07 0.05 -0.04 0.06 0.03 0.03 0.03 0.08 -0.10 0.13 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.09 -0.00 -0.05 -0.14 0.12 -0.09 -0.18 -0.19 0.05 -0.20 -0.17 0.12 0.01 0.02 0.02 -0.04 0.02 0.01 0.01 0.02 0.04 0.01 -0.06 0.01 -0.05 -0.16 0.00 0.11 -0.11 0.06 -0.07 0.38 -0.12 -0.07 0.24 -0.01 -0.03 0.38 -0.29 -0.03 0.02 -0.03 0.04 0.02 -0.05 -0.03 0.02 -0.02 -0.06 0.05 -0.00 -0.03 -0.03 -0.03 -0.06 -0.07 0.01 -0.03 -0.06 0.00 -0.05 0.31 -0.27 -0.06 0.06 0.03 -0.04 -0.10 0.03 -0.02 -0.01 0.08 -0.01 -0.02 0.07 0.08 -0.25 0.15 0.05 -0.17 0.10 -0.03 -0.02 0.05 0.15 -0.33 0.31 0.01 -0.01 -0.00 0.02 -0.02 -0.06 0.07 0.30 -0.09 0.13 0.19 0.03 -0.05 -0.04 0.01 -0.09 -0.02 0.04 -0.02 0.01 -0.03 0.01 0.11 -0.03 -0.05 -0.01 0.03 0.01 -0.01 -0.15 0.00 -0.02 -0.09 0.03 0.04 -0.30 0.03 -0.06 0.15 0.08 -0.06 0.14 -0.02 -0.08 0.15 -0.02 0.02 0.02 -0.04 0.02 0.01 -0.01 0.02 0.01 0.00 0.01 -0.00 -0.00 0.03 0.01 0.00 -0.03 0.03 -0.01 0.07 -0.05 -0.18 0.14 -0.12 -0.11 -0.05 0.01 -0.10 0.09 -0.06 0.05 0.01 -0.16 0.05 0.04 -0.10 0.03 -0.16 0.05 0.01 -0.15 0.02 0.08 0.02 -0.11 0.10 -0.21 0.12 -0.02 -0.04 0.00 0.03 -0.05 0.04 -0.12 0.14 -0.07 -0.11 0.05 -0.14 0.01 0.03 0.00 0.03 0.01 -0.02 0.06 0.05 0.08 -0.03 0.11 0.06 0.08 0.05 0.18 -0.00 0.01 0.27 0.00 0.02 0.20 -0.04 -0.06 0.51 0.06 -0.12 -0.23 0.02 -0.06 -0.26 -0.00 -0.14 -0.08 0.03 -0.10 0.03 -0.10 -0.09 0.01 0.11 -0.08 0.07 -0.01 -0.16 0.06 -0.03 -0.05 -0.04 -0.02 -0.06 -0.04 -0.03 -0.10 0.00 -0.06 0.06 -0.11 0.03 0.02 0.02 0.33 0.25 -0.03 -0.02 -0.03 0.15 -0.01 -0.01 0.13 -0.10 -0.17 -0.05 -0.08 -0.12 -0.05 -0.03 -0.04 0.15 -0.11 -0.20 0.01 -0.02 -0.01 0.02 -0.03 -0.01 -0.01 -0.07 0.06 -0.07 -0.08 0.08 -0.08 0.26 0.21 -0.06 0.27 0.20 -0.11 -0.06 0.06 0.01 -0.07 0.07 0.02 -0.09 0.04 0.00 0.01 0.12 -0.05 0.06 0.21 -0.06 -0.05 0.15 -0.10 0.01 0.19 -0.08 -0.02 0.14 -0.02 0.02 0.20 -0.13 0.00 -0.02 -0.04 0.13 -0.01 -0.07 -0.06 -0.00 -0.03 -0.07 0.04 0.00 -0.03 -0.07 -0.02 -0.06 0.02 -0.04 0.05 -0.14 0.06 -0.06 -0.07 0.01 0.03 0.06 -0.03 -0.15 -0.21 -0.01 0.11 0.03 0.27 0.12 0.04 0.26 0.02 0.06 0.04 0.03 0.09 0.05 0.08 0.05 0.25 0.00 0.06 0.05 0.05 0.03 -0.04 -0.05 0.05 -0.06 -0.07 -0.07 -0.04 -0.09 -0.07 -0.09 -0.02 -0.10 0.02 -0.09 -0.04 0.11 -0.24 0.02 -0.02 -0.15 0.02 0.01 -0.33 -0.04 -0.10 0.14 0.21 0.07 0.10 0.16 0.07 0.22 0.21 0.02 0.05 -0.12 -0.15 0.04 -0.05 -0.20 0.03 -0.12 -0.05 -0.08 -0.03 -0.01 -0.07 -0.03 -0.04 0.05 -0.04 -0.00 -0.17 0.01 0.07 -0.05 -0.03 -0.09 -0.09 -0.00 -0.08 0.01 -0.04 -0.06 0.06 0.01 0.04 -0.02 0.13 -0.11 0.17 0.17 0.01 0.09 -0.06 -0.09 0.09 -0.06 -0.03 0.16 0.12 0.23 0.15 0.22 0.23 0.09 -0.06 -0.11 0.14 0.08 0.32 0.13 0.15 -0.13 0.16 0.16 -0.11 0.01 0.01 0.04 0.00 0.05 0.03 0.07 0.11 -0.03 0.05 0.09 -0.11 -0.06 -0.22 -0.00 0.00 -0.14 -0.01 -0.16 -0.28 0.02 -0.05 -0.05 0.03 -0.01 0.01 -0.01 -0.13 -0.08 0.19 -0.06 0.05 -0.02 -0.05 0.04 -0.02 -0.05 0.05 -0.03 0.03 0.01 0.02 -0.01 0.01 0.03 0.00 0.04 0.04 0.09 -0.02 -0.03 0.02 0.03 0.04 0.03 0.02 0.04 0.06 0.05 0.02 -0.03 0.04 -0.11 0.14 0.15 -0.01 0.20 0.22 0.09 0.27 0.06 0.01 0.27 0.06 0.10 -0.15 -0.09 -0.11 -0.11 -0.01 -0.09 0.26 0.03 -0.12 -0.20 -0.12 -0.03 0.02 0.11 -0.01 0.05 0.11 -0.08 0.01 0.03 -0.02 0.03 0.01 0.02 -0.11 0.06 -0.01 -0.05 -0.03 -0.18 -0.18 -0.08 -0.02 -0.09 -0.05 0.00 -0.36 -0.19 -0.08 -0.03 -0.16 0.01 -0.01 -0.15 -0.04 -0.08 -0.20 0.19 0.02 -0.00 0.05 0.02 0.00 0.04 0.02 -0.00 0.05 -0.05 -0.01 -0.01 -0.03 -0.01 -0.05 0.02 -0.01 0.00 -0.10 0.03 0.04 -0.02 -0.02 -0.03 -0.04 0.04 -0.04 0.04 -0.02 -0.00 0.05 -0.09 0.08 -0.02 -0.19 0.06 0.27 0.20 0.09 0.19 -0.04 -0.01 0.21 0.01 0.03 0.13 0.08 0.05 0.09 -0.04 0.02 0.21 -0.08 -0.09 0.24 0.09 -0.02 -0.09 -0.20 0.06 -0.23 -0.18 0.08 -0.02 -0.09 -0.08 -0.04 -0.05 -0.05 -0.05 0.08 -0.02 -0.05 0.02 -0.19 -0.06 0.27 -0.00 -0.10 0.19 0.03 0.03 0.34 -0.06 -0.03 -0.11 -0.04 0.00 -0.06 -0.08 -0.11 -0.13 0.10 0.08 0.03 0.07 0.04 0.03 0.08 0.09 0.03 0.08 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.02 0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.02 0.01 -0.00 0.03 0.00 -0.00 0.73 0.21 0.26 -0.04 -0.01 0.01 -0.04 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 0.01 -0.01 0.01 -0.05 -0.07 -0.04 -0.09 -0.19 -0.45 0.02 -0.01 -0.00 0.02 -0.00 -0.01 0.03 0.00 0.00 -0.00 0.06 -0.00 -0.04 0.01 -0.09 0.05 -0.03 0.23 -0.02 -0.02 -0.01 -0.03 0.08 -0.09 0.04 0.02 0.06 -0.01 0.02 -0.00 -0.02 0.02 -0.02 0.00 0.01 0.01 0.01 0.03 -0.01 -0.00 -0.01 0.02 0.01 -0.02 0.01 -0.03 -0.01 0.02 -0.12 -0.09 -0.04 -0.59 -0.02 0.03 0.12 0.08 0.05 -0.09 -0.02 -0.02 -0.09 -0.04 -0.01 0.01 0.00 -0.02 0.04 -0.01 0.02 -0.10 -0.02 -0.03 0.00 -0.00 -0.01 0.07 0.09 -0.00 0.14 0.08 0.18 -0.19 -0.08 -0.10 -0.21 -0.05 -0.09 -0.04 -0.00 -0.00 -0.04 -0.03 -0.11 -0.01 -0.06 0.14 -0.13 -0.04 0.12 -0.00 -0.06 0.22 0.01 -0.03 -0.07 0.00 -0.03 -0.03 0.02 0.00 -0.17 0.29 0.03 0.06 0.25 -0.00 0.11 0.23 0.01 0.09 0.01 -0.00 -0.00 0.02 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.01 -0.01 -0.01 -0.00 0.01 -0.03 -0.03 0.04 -0.01 0.00 -0.02 -0.03 -0.01 0.09 0.80 -0.10 -0.22 0.02 0.06 0.01 -0.03 0.05 0.01 -0.01 0.06 -0.02 -0.12 0.02 0.13 -0.14 0.12 0.10 -0.01 0.04 0.03 -0.24 0.07 0.06 0.03 -0.08 -0.14 -0.03 -0.06 -0.21 -0.05 -0.00 -0.01 -0.06 -0.01 -0.03 -0.03 0.02 -0.00 -0.01 -0.00 -0.04 0.04 0.02 0.02 0.01 0.07 0.00 0.06 0.03 0.09 0.01 -0.03 -0.00 0.01 -0.03 0.01 0.03 -0.00 -0.11 0.06 0.01 0.01 0.06 -0.04 0.05 0.04 -0.01 -0.02 -0.01 0.03 0.01 -0.08 0.03 0.03 0.02 0.02 0.00 0.02 0.05 -0.02 0.01 0.00 0.01 0.03 -0.01 -0.01 -0.01 0.01 0.02 -0.00 -0.02 -0.07 0.82 0.14 -0.04 -0.08 -0.07 -0.01 0.00 -0.16 -0.01 -0.00 -0.17 -0.01 0.08 -0.02 -0.04 0.02 0.08 -0.13 -0.01 -0.14 -0.00 0.11 -0.08 0.08 -0.10 0.07 0.04 -0.20 0.09 -0.13 -0.03 -0.02 -0.00 -0.04 0.01 -0.00 -0.01 -0.02 0.01 -0.03 0.01 0.05 -0.04 -0.04 0.02 -0.05 -0.01 0.02 0.13 0.07 0.08 0.04 0.04 -0.03 0.04 0.04 -0.02 0.03 0.03 0.02 0.03 -0.00 -0.00 0.05 0.03 -0.04 0.03 -0.00 0.03 0.01 -0.05 -0.02 0.13 -0.04 -0.08 -0.06 -0.05 -0.02 -0.08 -0.06 0.05 -0.02 0.00 -0.00 -0.02 0.10 -0.05 0.05 0.00 -0.03 -0.01 -0.03 -0.18 0.63 0.08 -0.01 0.14 0.04 0.02 -0.02 0.23 -0.00 -0.03 0.19 0.01 0.11 -0.02 -0.08 0.05 0.07 -0.17 -0.03 0.24 -0.00 0.25 -0.16 0.16 -0.13 0.09 0.08 -0.07 0.08 -0.01 -0.01 -0.03 -0.02 -0.02 -0.01 -0.02 0.05 -0.01 -0.01 0.08 -0.03 -0.05 0.04 -0.05 0.08 0.02 -0.07 0.09 0.01 -0.07 0.06 -0.11 -0.04 0.04 -0.10 -0.02 0.03 -0.08 0.01 -0.16 0.03 0.01 0.02 -0.01 -0.06 0.09 0.01 -0.00 -0.03 -0.00 -0.03 -0.00 0.01 -0.02 -0.04 0.02 -0.03 0.01 -0.03 -0.01 0.02 -0.02 -0.04 0.01 -0.01 -0.02 -0.01 -0.03 -0.05 0.01 0.02 0.01 -0.00 -0.04 0.03 0.05 -0.05 0.42 0.02 -0.11 0.03 0.04 -0.08 0.08 -0.05 0.05 -0.01 -0.04 0.04 -0.02 -0.05 -0.04 -0.00 0.13 0.07 -0.02 -0.03 -0.04 0.02 0.04 -0.00 0.01 0.03 0.00 0.01 0.04 -0.00 0.03 0.03 -0.21 0.23 -0.01 -0.15 0.14 -0.17 0.04 -0.03 -0.02 0.03 -0.04 -0.02 0.06 -0.01 -0.02 0.31 -0.13 0.03 0.29 -0.20 0.04 0.41 -0.08 -0.18 -0.05 -0.01 -0.05 0.06 -0.17 0.03 -0.10 -0.06 -0.24 0.00 -0.01 -0.00 0.02 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 -0.02 -0.00 -0.01 0.01 -0.01 -0.01 0.02 -0.02 -0.02 -0.01 0.02 -0.02 -0.00 -0.04 0.04 -0.01 -0.01 -0.16 -0.06 -0.05 -0.04 0.03 0.04 -0.04 0.02 0.02 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.03 -0.06 -0.15 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 -0.01 -0.01 0.00 0.03 0.01 0.04 0.06 0.15 0.01 -0.00 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.03 -0.01 -0.07 -0.01 -0.07 -0.08 -0.05 -0.26 0.77 0.01 -0.01 0.01 -0.01 0.27 -0.21 0.04 0.04 0.30 0.02 -0.00 -0.02 -0.06 0.03 -0.14 0.12 -0.13 -0.06 -0.08 0.14 0.04 0.06 -0.08 0.20 0.04 -0.09 0.25 0.06 -0.06 0.16 -0.10 0.05 0.32 0.06 0.19 0.08 -0.01 -0.10 0.01 0.02 0.06 0.02 0.03 0.02 -0.08 -0.01 -0.05 -0.03 -0.07 -0.24 -0.06 0.03 0.02 -0.05 -0.02 0.13 -0.41 -0.03 -0.01 0.03 0.05 -0.02 -0.18 -0.13 0.06 0.18 -0.14 0.05 0.10 0.01 -0.03 0.00 -0.03 0.01 0.05 0.05 -0.03 -0.18 0.05 0.01 -0.21 -0.05 -0.11 -0.12 -0.04 0.00 -0.01 -0.02 0.03 -0.01 -0.11 -0.04 0.19 0.07 0.03 0.00 0.09 0.03 -0.01 0.09 0.03 -0.03 -0.03 -0.00 0.02 0.10 -0.02 0.08 -0.15 0.08 0.03 0.02 -0.15 0.01 -0.02 0.13 -0.16 -0.01 0.18 -0.19 0.02 0.13 -0.08 -0.26 0.05 0.15 -0.08 0.21 0.11 0.04 0.06 -0.00 0.04 -0.06 0.01 0.04 -0.10 -0.08 0.04 0.00 -0.00 0.09 -0.14 0.08 0.03 -0.04 0.04 0.28 -0.10 0.15 -0.02 -0.03 0.02 -0.06 -0.02 -0.18 -0.18 0.05 0.25 -0.18 0.00 0.16 0.00 0.03 -0.01 0.04 0.00 -0.03 0.04 -0.03 -0.24 0.05 -0.06 -0.26 0.14 0.03 -0.21 -0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.03 -0.13 0.14 0.01 0.00 0.14 -0.00 0.01 0.06 -0.02 0.06 0.00 0.00 0.01 0.01 0.01 -0.04 0.00 -0.04 -0.02 -0.01 0.01 0.03 0.03 0.02 0.06 0.01 0.15 0.03 0.08 0.03 0.09 -0.12 0.01 -0.25 -0.09 -0.05 -0.02 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.02 -0.12 -0.09 -0.07 0.03 -0.03 0.02 0.14 0.03 -0.03 0.02 -0.03 0.18 -0.29 0.55 0.04 -0.02 -0.02 -0.18 0.02 0.06 0.01 0.00 0.02 0.03 -0.06 0.04 0.00 0.01 -0.00 0.01 0.01 0.02 -0.04 -0.01 -0.01 -0.03 -0.07 0.00 0.48 0.33 0.01 0.00 -0.00 0.00 -0.01 -0.02 -0.00 0.03 -0.00 -0.01 -0.01 0.01 -0.00 0.01 0.00 -0.00 0.02 0.02 -0.04 -0.00 0.00 0.00 0.02 0.01 -0.01 -0.03 -0.01 -0.02 -0.02 -0.03 0.03 0.02 0.05 -0.01 0.02 -0.05 0.04 0.02 0.06 -0.01 0.11 -0.00 0.22 -0.04 0.17 0.06 0.03 0.01 0.01 0.01 0.01 0.01 -0.02 -0.11 -0.08 0.02 -0.04 0.02 -0.02 -0.13 -0.00 -0.03 0.04 -0.02 -0.21 0.24 -0.49 0.02 0.01 0.00 -0.18 0.05 -0.10 0.02 0.00 -0.03 0.00 0.04 -0.03 0.00 0.01 -0.00 0.03 0.00 0.01 -0.05 -0.04 0.01 -0.06 0.07 -0.01 0.54 0.32 0.21 -0.00 -0.00 0.00 -0.02 -0.03 -0.01 0.04 -0.01 -0.00 -0.01 -0.00 0.00 0.02 -0.00 -0.01 -0.04 -0.02 0.01 0.01 0.03 0.03 0.04 0.06 -0.06 -0.08 -0.08 -0.07 -0.02 -0.06 0.11 0.08 0.13 0.05 0.07 0.12 0.09 0.05 0.16 0.06 0.04 -0.01 0.05 0.07 0.00 -0.02 0.29 -0.38 0.19 -0.02 -0.11 -0.03 -0.00 -0.04 0.02 -0.04 -0.00 0.01 -0.08 -0.10 -0.02 0.01 -0.10 0.05 0.09 0.00 -0.05 -0.00 0.01 -0.01 0.18 -0.03 -0.05 0.02 -0.00 -0.04 0.02 -0.00 -0.04 -0.02 0.04 -0.04 -0.06 0.17 0.27 0.01 0.03 0.03 -0.01 0.07 0.02 -0.50 -0.29 0.02 0.03 -0.00 0.01 0.08 0.07 -0.19 0.02 0.02 -0.05 -0.01 -0.00 -0.00 -0.03 0.02 -0.01 0.01 0.01 0.02 -0.00 0.00 0.01 0.02 0.01 -0.02 -0.02 -0.03 -0.02 -0.02 -0.01 0.03 0.03 0.05 0.02 0.01 0.06 0.04 0.03 0.06 0.04 0.04 -0.01 0.03 0.02 0.02 0.00 -0.35 0.63 -0.26 0.00 -0.04 -0.01 -0.02 -0.06 0.04 -0.02 -0.00 0.00 -0.04 -0.05 -0.01 -0.04 -0.01 -0.04 0.05 -0.01 -0.01 0.00 0.00 -0.00 0.05 -0.01 -0.04 0.01 -0.00 -0.01 -0.00 0.03 -0.01 0.02 -0.03 0.04 0.18 -0.25 -0.38 0.00 0.01 0.01 -0.00 0.03 0.00 -0.16 -0.09 0.01 0.01 0.02 -0.04 -0.06 -0.06 0.27 -0.01 0.00 0.03 -0.01 0.00 0.00 0.06 -0.01 -0.02 -0.06 -0.03 -0.01 -0.01 -0.02 -0.00 0.00 -0.02 0.00 0.02 0.01 0.02 -0.00 0.02 -0.03 -0.01 -0.01 0.00 -0.03 0.08 -0.01 0.03 -0.01 0.02 -0.08 -0.01 0.07 -0.04 0.52 0.17 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.03 -0.04 0.05 -0.03 0.03 -0.01 -0.00 -0.27 0.08 -0.05 0.07 0.03 0.34 -0.05 0.03 0.01 -0.03 -0.00 -0.08 -0.01 -0.45 0.01 -0.01 -0.02 0.03 -0.10 -0.06 -0.00 0.01 0.00 0.04 -0.00 0.03 0.01 0.00 0.03 0.04 0.12 0.02 -0.08 -0.06 0.13 -0.01 -0.01 0.01 -0.08 -0.12 -0.05 0.21 -0.01 -0.15 -0.00 -0.00 -0.01 -0.14 0.17 -0.07 0.06 0.06 0.23 0.01 -0.01 0.01 -0.02 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.02 0.02 0.02 -0.00 -0.01 0.03 -0.05 -0.00 0.02 0.01 -0.03 -0.03 0.01 -0.07 0.02 -0.24 -0.08 -0.01 0.07 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.02 0.02 -0.01 0.00 0.01 0.13 -0.03 -0.02 0.08 0.12 -0.18 0.04 -0.04 -0.01 0.01 0.00 0.03 0.01 0.21 -0.01 0.01 0.02 -0.01 -0.00 -0.04 -0.00 0.01 0.01 0.13 -0.04 0.02 -0.00 0.00 -0.02 0.02 -0.07 -0.00 0.01 0.02 -0.10 -0.02 -0.01 0.02 -0.14 -0.21 -0.07 0.38 -0.01 -0.30 0.01 -0.00 -0.02 -0.18 0.33 -0.19 -0.01 0.05 0.53 0.08 0.00 0.10 -0.08 0.06 -0.09 -0.10 -0.10 0.04 0.13 0.08 0.11 0.01 -0.05 -0.13 0.12 -0.11 -0.27 -0.08 -0.08 -0.16 -0.10 0.01 -0.19 -0.06 0.33 0.12 0.01 0.03 -0.00 0.00 0.02 -0.00 -0.02 0.09 0.22 0.02 0.01 -0.00 0.20 0.11 0.17 -0.03 0.04 -0.03 -0.29 0.03 0.05 0.00 -0.03 -0.00 -0.24 0.01 -0.25 -0.01 0.00 0.00 0.00 -0.05 0.00 -0.01 -0.01 0.00 0.07 -0.04 0.01 0.02 0.00 0.03 0.18 -0.16 0.09 -0.02 0.00 -0.30 -0.00 0.01 -0.00 -0.03 -0.03 0.03 0.01 -0.03 0.09 0.00 0.01 0.00 0.02 -0.11 0.09 0.02 -0.01 -0.17 0.01 -0.17 0.03 -0.03 -0.20 -0.13 -0.06 -0.00 0.21 0.01 0.19 -0.04 0.13 0.15 -0.08 0.06 0.18 0.01 0.22 0.16 -0.02 0.17 -0.01 0.19 0.04 -0.23 -0.09 -0.04 -0.11 0.00 -0.02 -0.01 0.02 -0.01 -0.10 -0.20 -0.03 -0.01 -0.00 -0.11 -0.06 -0.08 -0.01 -0.01 0.03 0.14 -0.04 0.00 -0.01 0.02 -0.00 0.20 -0.02 0.17 0.01 -0.01 -0.01 -0.02 0.12 -0.01 0.01 -0.02 0.01 -0.24 0.08 -0.04 -0.01 0.00 -0.02 -0.18 0.17 -0.08 -0.02 -0.04 0.32 0.01 -0.01 -0.01 0.10 0.13 0.01 -0.19 0.03 0.05 -0.01 0.01 -0.00 0.08 -0.01 -0.03 -0.16 -0.07 0.07 0.07 -0.04 -0.10 -0.06 -0.11 0.07 -0.04 0.15 -0.05 -0.13 0.01 0.04 0.22 -0.02 0.02 0.18 -0.03 0.09 0.22 -0.01 -0.03 -0.12 0.01 -0.19 -0.02 0.14 0.05 0.03 -0.00 0.01 -0.01 0.01 -0.01 -0.09 -0.08 0.23 -0.01 -0.01 -0.02 0.08 0.10 0.05 -0.16 0.14 -0.04 -0.27 0.04 -0.02 0.01 -0.02 -0.01 -0.17 0.01 -0.10 -0.01 0.01 -0.00 0.01 -0.07 0.02 0.00 0.01 -0.01 0.08 -0.00 0.05 0.01 0.01 0.03 0.19 -0.19 0.09 -0.09 -0.03 -0.37 -0.00 0.01 -0.01 -0.11 -0.14 -0.04 0.19 -0.09 0.15 0.01 -0.01 0.01 0.02 -0.15 0.12 0.09 -0.00 -0.26 0.02 0.01 -0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 0.02 0.01 0.03 0.01 -0.04 -0.03 0.02 0.01 -0.07 0.03 -0.05 -0.03 -0.19 0.00 0.14 0.02 -0.15 -0.05 -0.01 0.04 -0.01 0.01 0.01 0.01 0.03 -0.04 -0.15 -0.00 0.00 -0.00 -0.02 -0.03 -0.01 0.01 0.05 0.10 0.10 -0.03 0.04 -0.01 0.01 0.00 0.21 -0.03 0.10 0.02 0.00 -0.00 0.08 -0.20 0.05 -0.00 0.01 0.00 0.19 -0.05 0.08 -0.00 -0.00 -0.03 -0.16 0.25 -0.10 -0.01 -0.04 0.40 -0.02 0.02 -0.01 -0.17 -0.22 -0.09 0.32 -0.11 0.14 -0.00 -0.01 0.01 -0.12 -0.11 0.15 0.25 0.09 -0.31 0.07 0.02 -0.02 -0.05 0.02 0.03 -0.03 0.04 -0.07 -0.00 -0.01 0.07 0.07 -0.08 -0.04 0.08 -0.07 -0.06 0.02 -0.13 0.01 0.24 -0.02 0.16 -0.04 0.07 0.03 0.02 0.04 0.00 -0.01 0.04 0.02 0.05 0.04 -0.22 -0.02 0.01 -0.03 0.06 0.08 0.04 0.08 -0.06 -0.00 0.00 -0.12 0.24 -0.01 -0.01 0.00 0.06 -0.03 -0.07 0.01 -0.01 0.00 -0.06 0.18 -0.04 -0.01 -0.01 -0.00 -0.07 -0.00 -0.07 0.01 -0.00 -0.02 -0.18 0.21 -0.09 -0.02 -0.05 0.39 0.01 -0.03 0.01 0.14 0.19 0.09 -0.30 0.10 -0.12 0.00 -0.00 -0.01 0.07 0.12 -0.14 -0.24 -0.09 0.34 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 0.00 -0.01 -0.02 -0.00 -0.00 -0.04 -0.01 0.02 -0.01 0.00 -0.01 0.48 -0.02 0.17 -0.02 0.02 0.01 0.07 -0.05 0.04 0.01 -0.01 -0.00 -0.03 -0.06 0.09 -0.01 0.00 -0.01 -0.02 0.04 -0.03 -0.08 0.08 -0.01 0.07 -0.08 0.14 0.00 -0.00 0.00 -0.04 0.00 -0.01 -0.02 -0.01 -0.00 -0.14 0.40 -0.04 -0.00 0.01 -0.01 0.17 -0.02 0.12 0.01 0.00 -0.00 -0.02 -0.03 -0.01 -0.02 -0.01 -0.03 -0.03 0.03 0.00 -0.18 -0.22 -0.08 0.33 -0.10 0.10 0.01 -0.00 0.01 0.26 -0.15 0.01 -0.30 -0.18 -0.09 0.04 0.01 -0.00 -0.03 0.01 0.01 -0.02 0.01 -0.02 0.02 0.01 0.04 0.02 -0.05 -0.04 -0.04 0.04 -0.01 0.03 -0.09 0.00 0.01 0.01 0.07 0.09 -0.21 -0.09 0.02 0.01 0.01 0.00 0.01 -0.00 -0.04 -0.01 0.14 -0.04 0.01 0.04 -0.29 -0.37 -0.15 -0.07 0.03 -0.10 0.61 0.02 -0.20 0.00 0.03 -0.01 0.12 0.01 0.16 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.02 -0.01 0.01 -0.02 -0.01 0.01 0.12 -0.17 0.06 0.14 0.12 -0.29 0.01 -0.01 0.00 0.03 0.03 0.05 -0.06 0.02 -0.03 -0.00 -0.00 0.00 0.02 0.01 -0.02 -0.01 -0.00 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 0.01 0.01 0.00 -0.01 -0.02 0.04 -0.02 0.00 -0.01 0.09 0.00 -0.06 -0.01 0.06 0.02 -0.05 0.05 -0.03 -0.02 -0.01 -0.01 0.19 0.32 -0.36 -0.01 0.00 0.00 -0.04 -0.06 -0.01 0.35 -0.15 0.48 0.08 0.01 -0.03 0.00 -0.00 -0.00 -0.04 0.01 -0.03 -0.00 0.00 0.01 -0.04 0.09 -0.11 0.00 -0.00 0.01 0.03 -0.03 -0.02 -0.01 -0.01 0.02 0.00 -0.13 0.05 0.05 0.04 -0.16 -0.01 0.01 -0.02 -0.01 0.00 -0.15 0.03 -0.05 0.14 0.02 0.00 -0.01 -0.29 -0.14 0.25 -0.09 -0.05 0.08 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.01 -0.02 0.16 0.01 0.50 -0.00 -0.07 -0.02 -0.04 0.01 -0.02 0.00 -0.00 -0.01 -0.08 -0.05 0.27 0.00 -0.01 -0.02 0.05 0.10 0.01 -0.10 0.08 -0.07 -0.02 -0.10 0.18 0.00 0.00 0.00 -0.10 0.02 0.06 -0.01 0.02 -0.01 -0.07 0.03 -0.33 0.01 -0.00 0.01 -0.14 0.03 -0.07 -0.00 -0.01 -0.01 0.18 0.09 0.01 0.02 0.01 -0.05 0.02 -0.00 -0.01 0.06 0.05 -0.05 -0.07 0.00 0.04 0.01 -0.01 -0.01 -0.47 -0.06 0.27 0.18 0.09 0.06 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.02 -0.00 -0.03 0.01 -0.02 0.21 0.00 0.33 -0.01 0.02 0.00 -0.02 0.02 -0.01 -0.01 -0.00 0.00 0.10 0.18 -0.16 -0.00 -0.00 -0.01 0.03 0.03 0.02 0.16 -0.13 0.10 0.01 -0.06 0.10 0.00 -0.00 -0.00 -0.11 0.02 0.01 -0.01 0.02 -0.02 -0.01 0.07 0.10 -0.00 0.00 -0.00 0.06 -0.02 0.02 0.00 -0.01 0.02 0.04 -0.09 0.03 0.00 0.01 -0.17 -0.01 -0.01 0.01 -0.01 0.00 0.05 0.00 0.03 -0.10 -0.03 -0.03 0.03 0.23 0.27 -0.35 0.51 0.23 -0.24 0.01 0.00 -0.01 0.00 -0.03 -0.01 0.01 0.01 0.01 -0.01 0.02 -0.01 -0.02 0.02 0.01 -0.01 0.02 0.00 -0.03 0.01 0.03 -0.07 0.00 0.11 -0.00 -0.01 -0.00 0.18 0.04 0.07 -0.01 -0.00 0.00 0.02 0.04 -0.00 0.01 -0.00 -0.00 0.04 0.02 0.02 0.04 -0.10 -0.11 -0.03 -0.01 0.02 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 0.01 -0.07 -0.08 -0.06 -0.01 -0.03 0.76 -0.22 0.35 -0.00 -0.00 0.00 0.06 0.02 0.01 0.01 0.01 -0.02 0.02 0.00 -0.00 0.05 0.07 0.20 -0.24 0.08 -0.04 0.00 0.01 -0.01 -0.08 -0.04 0.07 -0.05 -0.01 0.08 0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.01 0.02 -0.04 0.00 -0.06 0.03 -0.05 -0.36 0.01 0.47 0.02 -0.06 -0.02 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.04 0.20 0.14 0.00 -0.00 -0.02 0.09 0.01 0.08 0.10 -0.02 0.18 -0.00 -0.05 0.10 -0.00 0.01 0.00 -0.04 0.01 0.05 0.01 0.01 -0.03 0.12 -0.32 0.07 0.01 0.00 0.00 -0.09 0.03 -0.04 -0.01 -0.02 0.00 0.21 0.10 0.03 0.04 0.02 -0.08 -0.01 0.00 -0.00 -0.03 -0.02 -0.04 0.06 -0.03 0.04 0.00 0.03 0.00 0.32 -0.04 -0.10 -0.38 -0.17 0.07 -0.11 0.11 0.03 0.03 0.31 0.07 -0.04 -0.21 0.27 -0.22 -0.08 -0.25 0.33 -0.12 -0.13 0.29 -0.16 -0.05 0.28 -0.18 -0.09 -0.09 0.00 0.14 0.03 -0.03 -0.02 0.05 -0.02 0.02 -0.01 0.03 0.01 0.00 -0.01 -0.09 -0.03 0.00 -0.01 0.01 -0.08 0.04 -0.01 0.10 0.15 0.09 -0.04 0.04 -0.00 0.00 -0.00 0.05 -0.01 0.02 0.01 0.01 -0.01 0.03 -0.08 -0.00 -0.01 0.01 -0.01 0.25 -0.05 0.13 -0.00 -0.00 0.01 0.07 -0.02 0.03 0.01 0.02 -0.10 0.01 -0.01 -0.01 0.02 0.02 0.10 -0.10 0.01 0.03 -0.01 0.01 -0.00 0.09 0.01 -0.05 -0.11 -0.03 0.04 -0.00 0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 -0.05 -0.38 0.26 -0.13 0.11 -0.30 0.08 -0.01 -0.15 -0.03 0.06 0.03 0.01 0.01 0.00 0.00 -0.01 -0.02 -0.02 0.24 0.49 0.00 0.02 -0.00 -0.12 0.07 -0.14 0.02 0.10 0.26 0.04 -0.02 0.07 -0.01 -0.01 0.01 0.27 -0.07 -0.10 -0.01 -0.01 0.00 0.00 0.05 0.17 -0.00 -0.00 -0.00 0.06 -0.02 0.03 -0.01 -0.01 -0.02 -0.03 0.07 -0.04 0.15 0.08 0.16 0.00 -0.01 -0.01 0.03 0.04 0.03 -0.09 0.00 0.04 -0.00 -0.01 -0.00 -0.02 0.04 -0.03 0.09 0.04 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.02 0.10 0.14 -0.17 -0.02 -0.01 0.05 0.00 -0.00 -0.11 0.04 0.02 0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.00 0.03 0.13 0.05 0.00 0.00 -0.01 0.17 -0.09 0.20 0.06 -0.13 -0.12 -0.10 0.01 0.01 -0.03 -0.00 0.00 0.63 -0.13 -0.11 0.01 -0.01 0.02 -0.10 0.07 -0.46 0.00 0.00 0.00 -0.03 0.01 -0.02 -0.03 -0.00 0.00 0.19 0.05 0.05 0.17 0.13 -0.05 -0.01 0.00 0.01 -0.02 -0.02 -0.02 0.06 0.00 -0.04 -0.01 -0.00 0.02 0.12 0.03 -0.07 0.02 0.00 -0.07 0.02 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.02 0.03 0.10 0.38 -0.32 0.19 0.03 -0.06 0.10 -0.00 0.02 0.03 -0.04 -0.02 0.03 -0.01 0.01 0.01 -0.01 -0.03 -0.07 -0.13 0.12 -0.01 -0.01 0.00 0.17 -0.11 0.21 -0.11 0.37 0.53 -0.06 0.03 -0.05 -0.01 0.01 -0.00 0.08 -0.01 0.02 -0.01 -0.00 -0.01 0.01 0.08 0.21 -0.01 -0.00 -0.01 0.04 -0.01 0.03 0.00 0.00 0.00 -0.07 -0.06 -0.01 0.02 0.02 -0.01 0.01 -0.02 -0.02 0.05 0.06 0.10 -0.16 -0.01 0.10 -0.00 -0.00 -0.01 -0.00 0.03 -0.03 0.04 0.02 0.04 0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.00 -0.01 0.01 0.01 0.01 0.07 0.10 -0.11 -0.09 -0.07 0.16 0.12 -0.00 0.11 0.04 0.02 -0.00 -0.03 0.03 -0.02 -0.01 -0.00 0.00 0.02 0.19 0.17 -0.00 -0.00 -0.01 0.14 -0.08 0.17 0.08 -0.24 -0.33 -0.04 -0.01 0.02 -0.01 0.00 -0.00 0.19 -0.04 -0.03 -0.01 0.01 -0.03 0.10 0.03 0.61 0.00 -0.00 0.01 -0.01 -0.01 -0.03 0.00 0.00 0.00 -0.21 -0.16 -0.03 0.08 0.06 -0.04 -0.00 0.01 0.01 -0.01 -0.01 -0.15 0.08 0.01 -0.05 0.01 0.00 -0.02 -0.22 -0.06 0.14 -0.02 -0.01 0.08 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.02 0.01 -0.01 -0.10 -0.28 0.22 0.04 0.06 -0.10 -0.01 0.01 0.21 0.02 0.10 0.04 0.02 -0.02 0.01 0.02 0.01 0.02 -0.04 -0.38 -0.42 0.01 0.01 -0.02 0.02 0.05 -0.01 -0.15 0.17 0.01 -0.07 -0.04 0.12 -0.02 -0.01 0.00 0.44 -0.10 -0.12 -0.01 0.01 -0.02 0.06 -0.07 0.17 0.00 0.00 -0.00 -0.03 0.01 0.00 -0.01 0.01 0.03 0.02 -0.15 0.05 0.02 0.06 -0.27 0.01 -0.00 -0.01 -0.01 -0.01 0.09 -0.03 -0.00 0.02 0.01 0.00 -0.01 -0.07 -0.02 0.05 -0.03 -0.01 0.05 0.60 -0.03 -0.33 -0.04 0.08 0.04 -0.08 -0.08 0.15 -0.11 -0.01 -0.04 -0.17 0.08 0.06 -0.13 -0.07 0.18 -0.25 0.04 -0.18 -0.03 0.00 -0.15 -0.04 -0.01 -0.00 -0.00 0.00 -0.01 0.02 -0.04 -0.01 0.05 -0.06 -0.14 0.02 0.01 0.02 -0.01 -0.03 -0.02 -0.01 -0.05 -0.04 0.06 0.03 -0.03 0.01 0.00 -0.00 -0.19 0.04 0.05 0.01 0.00 0.02 -0.04 0.01 -0.20 0.01 -0.00 -0.01 -0.18 0.08 -0.05 0.01 -0.00 -0.00 -0.03 0.01 -0.00 -0.04 -0.04 0.06 -0.01 -0.00 -0.00 -0.08 -0.08 0.23 0.08 -0.02 -0.01 -0.01 -0.01 0.01 0.04 0.04 -0.05 0.04 0.03 -0.03 -0.00 0.01 0.05 0.00 -0.02 -0.01 0.00 0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.01 0.02 0.12 -0.36 0.01 -0.16 0.19 -0.39 -0.00 0.00 -0.06 0.09 -0.13 -0.07 0.01 -0.00 0.00 0.01 0.00 0.02 0.00 -0.05 -0.07 -0.03 0.02 -0.02 0.36 -0.34 0.46 -0.03 -0.00 -0.08 0.14 -0.01 -0.03 -0.01 0.02 -0.01 -0.18 0.06 0.14 0.01 0.00 0.01 -0.03 0.04 -0.10 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.15 -0.08 -0.03 -0.04 -0.03 0.03 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 -0.04 0.01 -0.03 0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.01 0.02 0.02 -0.03 -0.05 0.11 0.01 0.00 0.01 0.01 -0.01 -0.01 0.12 -0.18 0.07 -0.00 -0.01 -0.00 0.05 0.15 0.03 -0.00 0.00 -0.00 0.04 -0.03 0.05 0.06 -0.07 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.02 -0.03 -0.20 0.12 0.01 0.00 -0.00 -0.00 -0.05 -0.02 -0.01 0.01 0.00 0.02 0.00 0.01 -0.03 -0.20 -0.24 0.84 0.08 -0.03 0.02 0.00 0.00 -0.01 -0.09 -0.03 0.07 0.00 0.01 0.07 0.14 -0.11 0.29 -0.01 0.02 -0.01 0.01 0.04 -0.07 -0.07 -0.01 -0.08 -0.01 0.00 0.03 0.27 0.06 -0.37 -0.10 0.17 -0.39 -0.01 0.00 0.06 -0.07 0.09 0.04 0.06 -0.08 0.04 -0.00 -0.01 0.02 0.04 0.02 -0.12 0.01 -0.01 0.03 -0.32 0.22 -0.37 0.01 -0.07 -0.09 0.03 -0.01 0.03 0.01 -0.01 0.01 0.04 -0.02 -0.07 -0.00 0.00 -0.00 0.02 -0.04 0.04 -0.00 0.00 -0.01 -0.05 0.04 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 0.00 0.01 -0.04 0.00 0.00 -0.01 -0.07 -0.08 0.27 0.03 -0.01 -0.00 0.00 0.01 -0.00 -0.04 -0.03 0.04 0.01 -0.00 0.01 0.08 -0.05 0.14 -0.00 0.01 -0.01 -0.00 0.02 -0.03 -0.03 -0.00 -0.03 -0.01 0.03 -0.05 -0.23 -0.19 0.36 -0.06 -0.30 0.64 0.05 -0.01 -0.09 0.04 -0.08 -0.03 0.02 -0.02 0.01 0.01 0.00 -0.03 -0.03 -0.07 0.04 -0.00 0.01 -0.02 0.19 -0.13 0.21 0.00 0.11 0.19 -0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.03 0.02 0.03 -0.01 -0.01 0.00 -0.01 0.03 0.03 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.19 0.11 0.02 -0.01 -0.01 0.05 0.00 -0.00 -0.00 0.00 0.01 0.03 -0.03 -0.00 0.02 -0.00 -0.00 0.00 0.02 0.01 -0.02 0.07 0.03 -0.04 0.07 0.41 0.07 -0.00 -0.17 -0.04 -0.01 -0.03 0.02 -0.03 -0.03 -0.03 0.01 0.01 0.01 0.32 -0.19 -0.33 -0.43 -0.17 0.37 -0.04 0.00 0.05 -0.01 0.04 0.02 -0.02 0.01 -0.01 0.02 0.01 -0.01 -0.04 -0.14 -0.02 -0.00 0.00 0.01 -0.13 0.07 -0.14 -0.05 0.16 0.16 0.03 -0.00 0.01 0.00 -0.00 0.00 0.04 -0.02 -0.03 0.01 0.00 0.00 -0.00 -0.03 -0.08 0.00 -0.00 0.00 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.17 -0.11 -0.02 -0.00 0.00 -0.03 0.00 -0.00 -0.00 0.01 0.02 -0.01 0.00 -0.01 0.02 0.00 -0.00 0.00 0.02 0.01 -0.02 -0.02 -0.00 0.00 -0.01 0.04 -0.02 0.00 -0.02 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.08 -0.01 -0.11 -0.03 0.06 -0.12 0.15 -0.02 -0.17 -0.01 -0.09 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.07 -0.17 -0.01 -0.00 0.00 0.02 -0.03 0.04 0.03 -0.05 -0.05 0.04 0.01 -0.03 0.00 0.01 0.01 -0.05 0.01 0.00 -0.03 -0.02 -0.01 0.00 0.10 0.35 0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.03 -0.01 -0.01 0.71 0.43 0.10 -0.02 -0.01 0.05 -0.00 0.00 -0.00 -0.01 -0.01 0.02 0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.07 -0.01 0.04 0.01 0.01 0.03 0.05 0.13 0.08 -0.01 -0.03 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.04 -0.02 -0.45 0.33 0.38 0.57 0.09 -0.32 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.01 0.04 0.15 0.02 0.00 -0.01 -0.01 0.09 -0.02 0.08 0.01 -0.11 -0.12 -0.08 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.03 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.02 0.03 -0.00 -0.01 0.00 -0.00 0.00 -0.02 0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.00 0.03 -0.01 0.02 0.05 -0.00 -0.00 0.06 0.37 0.11 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.02 0.04 -0.01 -0.04 -0.04 0.01 0.21 0.56 0.14 -0.04 0.03 -0.01 0.38 0.06 -0.27 -0.01 -0.03 -0.03 0.09 -0.02 0.43 -0.00 0.01 -0.00 0.02 -0.07 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 0.10 -0.12 0.03 -0.01 -0.01 0.12 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.01 -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 -0.01 -0.01 0.03 0.01 -0.01 0.04 0.00 0.02 0.02 0.09 0.02 0.09 0.36 -0.03 -0.00 0.01 -0.00 -0.05 -0.10 0.03 0.01 0.01 -0.00 -0.05 -0.14 -0.04 0.09 -0.08 0.02 -0.09 -0.01 0.07 -0.00 -0.00 -0.01 0.01 0.00 0.12 -0.00 0.01 -0.00 0.02 -0.05 -0.01 -0.00 -0.04 -0.02 -0.12 0.17 0.35 -0.01 0.02 -0.02 0.16 -0.29 0.06 -0.02 -0.03 0.22 -0.04 -0.02 -0.01 0.25 0.42 0.15 0.38 -0.12 0.04 -0.01 0.00 -0.00 0.05 -0.06 0.02 0.03 0.02 0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.00 -0.04 -0.05 -0.19 -0.05 0.06 0.22 -0.02 0.00 -0.00 -0.00 0.01 0.02 0.01 -0.02 -0.02 0.00 0.12 0.32 0.09 -0.03 0.02 -0.01 0.21 0.03 -0.15 0.00 0.01 0.02 -0.01 -0.00 -0.27 0.00 -0.01 0.01 -0.02 0.04 0.00 -0.00 -0.02 -0.01 -0.07 0.10 0.22 0.02 -0.03 0.03 -0.28 0.47 -0.10 0.03 0.04 -0.38 -0.02 -0.01 -0.01 0.13 0.22 0.07 0.19 -0.06 0.02 -0.00 0.00 -0.00 0.03 -0.05 0.02 0.04 0.03 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.04 0.01 -0.07 -0.03 0.01 -0.09 0.00 -0.01 0.08 0.33 0.09 0.07 0.25 -0.03 0.01 -0.02 0.01 0.10 0.19 -0.07 0.01 0.02 -0.00 -0.09 -0.26 -0.07 -0.18 0.16 -0.05 -0.17 -0.02 0.11 -0.00 -0.02 -0.03 0.03 -0.01 0.47 0.01 -0.01 0.00 -0.04 0.13 0.03 0.00 -0.02 -0.01 -0.11 0.13 0.25 0.01 -0.02 0.01 -0.11 0.33 -0.05 0.02 0.02 -0.20 0.01 0.01 0.00 -0.08 -0.15 -0.07 -0.14 0.04 -0.01 0.00 -0.00 0.00 -0.02 0.02 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.08 -0.00 0.01 -0.05 -0.22 -0.06 0.10 0.37 -0.04 0.00 -0.02 0.01 0.08 0.15 -0.07 -0.01 -0.01 -0.00 0.04 0.12 0.04 -0.13 0.11 -0.03 0.07 0.01 -0.05 0.00 0.01 0.02 -0.03 0.01 -0.31 -0.01 0.01 -0.00 0.03 -0.11 -0.02 0.01 -0.03 -0.02 -0.18 0.20 0.36 -0.01 0.01 -0.01 0.11 -0.26 0.05 -0.01 -0.01 0.18 0.03 0.01 0.01 -0.19 -0.34 -0.13 -0.29 0.09 -0.03 0.00 -0.00 0.00 -0.03 0.05 -0.02 -0.05 -0.03 -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 0.01 -0.03 -0.00 0.06 0.04 -0.01 -0.18 0.00 0.04 0.01 0.04 0.01 0.04 0.10 -0.01 -0.01 0.04 -0.01 -0.19 -0.36 0.15 -0.00 -0.00 0.00 0.01 0.05 0.00 0.34 -0.28 0.11 0.03 0.00 -0.02 -0.00 -0.00 -0.00 0.02 -0.00 0.05 0.01 -0.01 -0.00 -0.05 0.22 0.04 0.00 -0.01 -0.01 -0.06 0.06 0.11 0.00 -0.00 0.00 -0.03 0.04 -0.02 -0.01 0.00 -0.05 0.01 0.00 0.00 -0.06 -0.11 0.02 -0.07 0.03 -0.03 0.03 -0.01 0.03 -0.30 0.36 -0.14 -0.23 -0.17 -0.35 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.03 -0.05 0.03 -0.08 -0.00 0.02 -0.01 -0.05 -0.01 -0.02 -0.09 0.01 0.01 -0.03 0.01 0.18 0.34 -0.15 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.34 0.28 -0.10 0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.07 0.00 -0.01 -0.00 -0.01 0.10 0.03 -0.00 0.01 0.00 0.07 -0.06 -0.09 -0.00 0.00 -0.00 0.06 -0.07 0.02 0.01 -0.00 0.07 -0.02 -0.02 -0.01 0.16 0.26 0.09 0.17 -0.06 0.02 0.03 -0.01 0.03 -0.31 0.34 -0.13 -0.23 -0.17 -0.34 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.01 -0.01 0.00 -0.57 0.00 0.14 -0.01 -0.05 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 0.05 -0.03 -0.00 -0.01 0.00 0.02 0.10 0.01 -0.04 0.03 -0.02 0.05 0.00 -0.03 0.00 0.00 0.01 -0.00 0.00 -0.08 0.04 -0.03 -0.02 -0.16 0.67 0.08 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.10 -0.15 0.02 -0.01 -0.01 0.11 0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.01 0.00 0.00 -0.01 -0.00 -0.01 0.10 -0.15 0.07 0.16 0.10 0.15 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 0.03 0.01 0.28 -0.50 -0.23 0.74 0.01 0.20 -0.01 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.03 0.13 0.03 -0.00 0.01 0.00 -0.05 -0.05 -0.04 -0.02 -0.03 -0.04 0.02 -0.01 0.03 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 0.00 -0.02 0.04 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.01 0.01 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 -0.07 -0.03 0.02 0.02 0.05 -0.07 0.90 0.39 -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 0.07 -0.01 0.00 -0.00 0.00 0.02 0.01 -0.02 0.02 0.07 -0.02 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.05 0.02 -0.01 0.05 0.02 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.06 -0.02 0.01 -0.00 0.00 0.00 0.06 -0.00 -0.04 0.01 0.02 -0.00 0.00 0.01 0.00 0.00 0.01 -0.00 -0.02 -0.09 -0.00 0.01 0.00 0.00 -0.12 -0.03 0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.06 -0.20 0.12 0.95 0.03 -0.05 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 -0.01 -0.03 0.71 0.23 0.52 0.02 -0.08 -0.04 0.00 -0.02 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.01 -0.02 0.00 0.02 0.28 -0.04 -0.25 0.00 -0.00 -0.00 0.02 0.04 0.02 0.00 0.00 -0.00 -0.01 -0.07 -0.00 0.00 0.00 -0.00 -0.04 -0.01 0.01 -0.00 -0.00 0.00 0.01 0.02 -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 -0.05 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.05 0.01 0.03 0.01 -0.04 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.02 -0.01 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.08 0.08 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.01 0.00 0.00 -0.00 -0.02 -0.08 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.05 0.03 -0.00 0.82 -0.54 0.04 0.01 0.07 0.02 -0.00 -0.00 -0.00 0.02 0.04 0.04 -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 0.02 0.01 0.01 -0.29 -0.10 -0.21 -0.00 -0.00 -0.00 -0.00 0.06 0.01 0.00 0.00 -0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 0.01 -0.01 -0.04 0.01 0.04 0.64 -0.12 -0.60 -0.02 -0.02 0.01 0.00 0.06 0.03 0.00 0.01 0.00 -0.03 -0.17 -0.01 -0.01 -0.01 0.00 0.14 0.04 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.06 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.02 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.08 0.02 0.06 0.00 0.00 0.00 -0.02 -0.07 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 -0.08 0.01 0.08 -0.04 -0.04 0.02 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.06 -0.01 0.01 0.91 0.28 -0.16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.03 0.03 0.14 0.01 -0.01 -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 0.04 0.05 0.06 0.04 -0.05 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.03 0.01 0.00 -0.01 -0.00 0.01 -0.05 0.10 0.00 0.00 -0.00 -0.01 0.01 -0.01 0.28 -0.11 0.06 -0.01 0.00 0.01 0.13 -0.03 -0.13 -0.05 -0.04 0.02 0.00 0.02 0.01 -0.01 -0.05 -0.00 0.18 0.90 -0.03 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.05 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.01 -0.07 -0.03 -0.00 -0.01 -0.00 0.00 -0.01 0.02 -0.00 0.00 -0.00 -0.02 -0.04 0.02 -0.31 0.11 -0.06 -0.00 0.00 0.00 0.02 -0.01 -0.02 0.62 0.60 -0.28 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.03 0.16 -0.01 -0.00 -0.00 0.00 0.05 0.02 -0.01 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.09 0.07 -0.00 0.01 0.01 -0.00 0.00 0.00 0.01 -0.04 -0.07 -0.08 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 0.00 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.02 -0.04 0.00 0.00 -0.00 -0.07 0.00 -0.00 0.81 -0.31 0.19 0.00 0.00 -0.00 -0.01 0.00 0.01 0.22 0.24 -0.11 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.05 -0.25 0.01 -0.00 -0.00 0.00 0.06 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.08 0.02 -0.02 0.00 0.00 -0.00 -0.00 -0.04 0.03 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.06 -0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.08 0.01 0.16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 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 0.00 -0.00 -0.02 -0.05 0.01 0.38 0.84 -0.32 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.07 -0.05 -0.00 0.00 0.02 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.03 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 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.11 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.04 -0.02 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.08 0.08 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.09 -0.03 0.01 -0.00 -0.00 0.00 0.01 0.03 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.05 0.04 -0.00 0.01 0.02 0.01 -0.03 -0.01 -0.04 0.31 0.55 0.65 0.16 -0.34 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 0.04 0.01 0.03 -0.00 0.00 0.00 0.04 0.97 0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.01 0.04 -0.01 -0.01 0.00 0.01 0.03 0.01 -0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.01 -0.06 0.00 0.06 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.03 -0.01 0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.05 -0.09 -0.11 0.05 -0.10 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 0.01 0.01 0.16 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 0.00 0.01 0.03 0.03 -0.02 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.04 0.01 -0.01 -0.00 -0.00 -0.00 0.02 0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 0.02 -0.00 0.01 0.02 0.01 0.02 -0.06 -0.01 0.13 0.19 0.25 -0.43 0.81 -0.09 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.40 0.17 0.88 -0.00 0.00 -0.00 0.00 -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 -0.03 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 -0.00 -0.06 -0.05 -0.15 0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 0.05 0.02 -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 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.04 -0.00 0.01 -0.02 0.05 -0.03 0.01 0.07 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.03 -0.06 -0.01 0.04 -0.00 -0.00 0.00 0.13 0.88 0.43 -0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 0.08 -0.24 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 -0.05 -0.01 0.00 -0.02 0.04 -0.52 0.80 0.08 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.04 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.03 0.02 -0.01 -0.05 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.03 0.00 -0.01 -0.06 -0.02 -0.06 0.01 -0.01 0.22 0.92 0.30 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.09 -0.30 0.90 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.05 -0.02 -0.00 0.03 -0.06 -0.02 -0.10 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.14 0.22 0.02 -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 -0.00 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 3186.95699 4897.94586 6162.48779 0.99833 0.05749 -0.00543 -0.05745 0.99833 0.00659 0.0058 -0.00627 0.99996 asymmetric 1 0.02718 0.01768 0.01406 0.56629 0.36847 0.29286 637109.7 47.62 56.98 62.90 68.30 79.64 91.54 95.94 106.66 128.37 135.42 144.46 221.59 236.07 243.97 254.94 273.90 316.16 333.07 339.81 355.02 379.73 397.69 411.72 417.14 428.07 461.50 487.44 498.31 535.95 557.70 569.07 589.54 641.72 649.82 704.42 711.15 741.03 744.79 758.56 775.63 820.43 865.40 917.52 960.08 996.14 1048.03 1064.67 1135.46 1156.71 1169.61 1209.87 1273.70 1328.57 1336.48 1423.14 1462.00 1585.44 1635.61 1650.10 1915.03 2350.94 2370.38 2372.89 2401.89 2409.24 2431.43 2462.87 2485.80 2563.60 3699.67 4268.71 4587.99 4701.51 4790.45 4881.18 5025.25 5076.06 5155.12 5260.18 5298.23 5372.66 5404.81 5567.66 5569.25 5576.25 5579.49 5582.53 0.242662 0.267420 0.268364 0.188376 -1012.749956 -1012.725198 -1012.724254 -1012.804242 167.809 85.839 168.350 0.000 0.000 0.000 0.889 2.981 42.202 0.889 2.981 32.931 166.031 79.878 93.217 1 0.594 1.983 5.635 2 0.594 1.981 5.279 3 0.595 1.980 5.083 4 0.595 1.979 4.920 5 0.596 1.975 4.616 6 0.597 1.972 4.342 7 0.598 1.970 4.249 8 0.599 1.966 4.040 9 0.602 1.957 3.677 10 0.603 1.953 3.573 11 0.604 1.949 3.446 12 0.620 1.898 2.622 13 0.623 1.887 2.502 14 0.625 1.880 2.440 15 0.628 1.870 2.358 16 0.634 1.853 2.224 17 0.647 1.811 1.961 18 0.653 1.793 1.867 19 0.655 1.785 1.831 20 0.661 1.768 1.754 21 0.670 1.739 1.636 22 0.678 1.717 1.556 23 0.684 1.699 1.497 24 0.686 1.692 1.474 25 0.691 1.678 1.431 26 0.706 1.634 1.306 27 0.719 1.598 1.218 28 0.724 1.583 1.183 29 0.744 1.529 1.069 30 0.756 1.497 1.009 31 0.762 1.480 0.979 32 0.774 1.449 0.927 33 0.805 1.370 0.808 34 0.810 1.357 0.791 35 0.845 1.273 0.685 36 0.850 1.263 0.673 37 0.870 1.217 0.622 38 0.873 1.211 0.615 39 0.882 1.190 0.593 40 0.894 1.164 0.567 41 0.926 1.096 0.504 42 0.960 1.029 0.447 0.225470e-86 -86.646912 -199.511888 0.933006e+25 24.969885 57.495284 0.193704e+11 10.287138 23.687011 0.100000e+01 0.000000 0.000000 0.137192e+09 8.137328 18.736889 0.351090e+07 6.545419 15.071384 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1962 -3.0884 -1.6400 4.7375 -74.5617 -72.1446 -87.9422 10.9283 -9.5677 7.7289 3.6545 6.0716 -9.7261 10.9283 -9.5677 7.7289 -16.4168 -60.3563 -19.3687 34.0757 -20.2526 -2.5950 14.2477 24.2981 -15.4502 10.5807 -2481.6013 -1173.6246 -697.7086 -70.1670 -179.0231 114.4536 89.9186 -57.6050 30.5480 -511.9552 -484.9037 -341.9027 22.3815 11.5275 44.0320 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9926182 1.873E-9 4.796E-5 0.2426623 0.2674203 -1012.725198 -1012.7242538 -1012.8042421 3.3326173,-2.8786321,-0.4539851,5.0617751,10.1489838,-7.1577755 C01 [X(B1F3H18O9)] 0.4127438 1.7952487 -0.2840532 1.8567947 -0.0100083 0.1396724 -0.0419556 2.0997101 -0.0047701 0.0910237 0.0060459 1.7960495 -0.7519607 -0.2992351 -0.1880543 -0.2556357 -0.7969584 -0.1443983 -0.156823 -0.146278 -0.5267667 -0.4930964 0.015068 0.0244349 0.0069177 -0.6302987 -0.1278674 0.0036738 -0.1364745 -1.07696 -1.0641545 0.2319173 -0.0600309 0.1977059 -0.5878132 -0.031536 -0.0278883 -0.0517119 -0.5576882 -1.0505464 -0.0446673 -0.1642145 -0.044083 -1.314209 0.1614687 -0.126361 0.1718949 -0.6035328 0.9176745 -0.4152746 0.1291743 -0.3366867 0.4392345 -0.0426287 0.0606049 -0.0185328 0.2981586 0.7451971 0.5919394 0.0995405 0.5332159 0.8553669 0.1298079 0.1026961 0.1314179 0.3123608 0.3424078 0.0301843 0.0570232 0.008205 0.2774463 0.096318 0.0508655 0.1230968 0.4411861 0.2341135 -0.0254246 0.0962765 -0.0322141 0.3123942 -0.0250795 0.0490463 -0.0375368 0.3037603 0.2830113 -0.0937258 0.0684308 -0.0789662 0.2888448 0.0016471 0.0300085 -0.0198734 0.2926688 -0.9234483 -0.0888708 -0.1418691 -0.0621562 -0.9557249 0.0802504 -0.1408752 0.0962673 -0.6789963 0.4383006 -0.2500393 -0.0148261 -0.2390057 0.6076951 -0.0601083 -0.0277312 -0.0623432 0.25189 -0.7902884 0.1066125 0.0333981 0.0688106 -0.8657978 0.110597 0.098286 0.1212796 -0.7074005 0.3180681 0.1821939 -0.1541028 0.1373837 0.6635819 -0.2987344 -0.1329234 -0.3039749 0.5000113 0.4602285 -0.0784649 0.2181186 -0.0921256 0.2726667 -0.1534593 0.2389797 -0.1527691 0.6140939 0.2910194 -0.0202348 -0.0257562 0.0018241 0.2978787 0.0136675 -0.064359 -0.0059851 0.2690914 -0.5694302 -0.091762 -0.1827866 -0.072304 -0.8036691 0.0876573 -0.1579575 0.1247848 -0.8151618 0.3815578 0.0485122 0.2645253 0.0814741 0.3577785 0.1331307 0.2619886 0.103921 0.6156502 -0.837691 0.0336743 0.0227233 0.0359849 -0.7249377 0.1860359 0.0113871 0.1836531 -0.9073434 0.5182647 -0.2884496 0.2091378 -0.2544988 0.4764198 -0.1806062 0.1984316 -0.2034051 0.4800204 -0.5891547 0.1389215 -0.129675 0.1428068 -0.86715 -0.0413525 -0.1316874 -0.041951 -0.6227075 0.4635781 -0.0614799 0.1600911 -0.0378602 0.2920026 0.0223614 0.2182821 0.0292305 0.4940657 -0.8636902 -0.0691797 0.0346683 -0.0303062 -0.7745305 0.1764331 0.038224 0.2374611 -0.8837345 0.5230235 0.2536171 -0.3212997 0.2246535 0.4927715 -0.3355921 -0.2862613 -0.3395534 0.6333937 0.3017003 0.0232376 0.0184316 -0.0138398 0.2544117 -0.0245566 0.0017842 -0.0775366 0.2573208 -0.6513127 0.0654083 -0.0087325 0.0241159 -0.9495483 0.014679 -0.0235231 0.0341306 -0.7489032 0.2377884 -0.0007963 -0.008775 -0.0384663 1.0168102 0.0440829 -0.0193055 0.0581697 0.2699409 0.2158487 -0.0102791 -0.0362364 0.0461459 0.2867338 0.0188999 -0.024778 -0.0004367 0.3090311 -0.7698193 0.0797373 -0.1217572 0.0484951 -0.6992909 0.0892575 -0.1051211 0.0921879 -0.7439523 0.5603206 -0.01196 -0.0412746 0.0444668 0.2474628 0.0010071 -0.0400647 0.0024504 0.3235718 0.2656951 0.0588285 0.0237444 0.0278985 0.4307185 0.1033879 0.0103777 0.082371 0.4108819 94.0710155|-0.1096675|96.9706574|6.5778037|-2.3485756|89.1220671 -0.000047676 -0.000009186 0.000186329 -0.000048786 -0.000043852 -0.000042711 0.000011111 0.000005047 -0.000052079 0.000148954 0.000021547 -0.000008706 0.000004032 0.000067692 -0.000050744 -0.000029944 0.000019769 0.000003605 -0.000001589 0.000020228 0.000014902 -0.000022772 -0.000034966 -0.000020202 0.000014568 0.000003645 -0.000009526 0.000003612 -0.000010823 0.000018594 0.000011999 -0.000023587 -0.000039289 -0.000020594 0.000033986 0.000011612 0.000024763 -0.000041257 0.000039152 0.000005615 0.000033577 -0.000027824 -0.000012522 -0.000008660 0.000018432 -0.000027745 -0.000017580 -0.000009798 -0.000012386 -0.000074480 -0.000050399 0.000008276 0.000107685 0.000095609 0.000012623 0.000060952 -0.000016677 0.000011864 -0.000017736 0.000010390 0.000048140 0.000076718 -0.000045774 -0.000114854 -0.000149865 -0.000025594 0.000041062 -0.000040883 -0.000119705 -0.000026282 -0.000025093 0.000073387 -0.000006086 0.000025207 0.000025325 0.000054589 0.000008627 -0.000028182 -0.000041978 0.000032081 0.000047888 -0.000007657 0.000008436 0.000024133 -0.000002474 0.000000271 0.000019894 0.000044834 0.000013878 -0.000011609 -0.000022697 -0.000041379 -0.000030434 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:-.1494,-2.0003,-.3716;-1.1278,-2.8247,-.8595;-.2858,-1.8037,1.0236;1.1555,-2.4363,-.6452;-.2967,-.6545,-1.0728;-1.2106,-.2597,-1.0367;.4201,.0699,-.904;-2.2455,1.6512,.6442;-1.3452,2.3917,-3.4565;2.4066,-2.577,2.2054;1.417,1.1677,-.7005;.9999,2.0509,-.6563;-2.6227,.6011,-1.0316;-2.4873,1.294,-1.7274;1.9332,1.0475,.1232;-3.4325,.1221,-1.2356;-1.8208,2.5657,-2.6386;-1.1908,3.0161,-2.0354;-1.6937,2.2511,1.1694;-1.146,1.6704,1.7502;2.8524,-2.0859,1.5072;2.3606,-2.3092,.6962;-.2008,3.4286,-.5948;-.7809,3.0725,.1501;.0058,4.3455,-.3897;2.639,.5679,1.708;2.8015,-.4115,1.6796;3.4433,.9745,2.0447;-.097,.5453,2.5618;.8559,.693,2.4399;-.2511,-.3331,2.1814; 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 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:-.1494,-2.0003,-.3716;-1.1278,-2.8247,-.8595;-.2858,-1.8037,1.0236;1.1555,-2.4363,-.6452;-.2967,-.6545,-1.0728;-1.2106,-.2597,-1.0367;.4201,.0699,-.904;-2.2455,1.6512,.6442;-1.3452,2.3917,-3.4565;2.4066,-2.577,2.2054;1.417,1.1677,-.7005;.9999,2.0509,-.6563;-2.6227,.6011,-1.0316;-2.4873,1.294,-1.7274;1.9332,1.0475,.1232;-3.4325,.1221,-1.2356;-1.8208,2.5657,-2.6386;-1.1908,3.0161,-2.0354;-1.6937,2.2511,1.1694;-1.146,1.6704,1.7502;2.8524,-2.0859,1.5072;2.3606,-2.3092,.6962;-.2008,3.4286,-.5948;-.7809,3.0725,.1501;.0058,4.3455,-.3897;2.639,.5679,1.708;2.8015,-.4115,1.6796;3.4433,.9745,2.0447;-.097,.5453,2.5618;.8559,.693,2.4399;-.2511,-.3331,2.1814; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF109 gas 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 1080.6058829918 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) -0.0333718796 0.000000 1.369277 0.000000 1.415591 2.301589 0.000000 1.402708 2.325940 2.293915 0.000000 1.524605 2.333657 2.390738 2.338071 0.000000 2.144292 2.572432 2.735671 3.238705 0.996180 0.000000 2.212069 3.282764 2.779246 2.624644 1.032982 1.668982 0.000000 4.331113 4.852197 3.990045 5.471411 3.473030 2.747336 3.464503 0.000000 5.498723 5.831225 6.228569 6.121029 4.007595 3.592190 3.875866 4.263168 0.000000 3.675121 4.684653 3.040268 3.116180 4.663735 5.381907 4.541004 6.477370 8.415540 0.000000 3.549310 4.737130 3.834168 3.613880 2.529013 3.009165 1.496815 3.931383 4.089484 4.842121 0.000000 4.220587 5.323468 4.396849 4.489857 3.028804 3.220233 2.078888 3.519008 3.668369 5.620068 0.977717 0.000000 3.649666 3.741767 3.932975 4.863109 2.643555 1.653782 3.091435 2.013289 3.273844 6.772903 4.092651 3.919898 0.000000 4.261008 4.423306 4.691528 5.325055 3.003957 2.126281 3.260248 2.410509 2.344984 7.375733 4.039056 3.725635 0.991230 0.000000 3.724338 5.032783 3.723386 3.651287 3.049537 3.596900 2.073724 4.254071 5.036767 4.206757 0.979433 1.576497 4.721097 4.798527 0.000000 4.003710 3.759920 4.326044 5.286157 3.234589 2.263178 3.867163 2.698301 3.799988 7.295224 4.989705 4.868421 0.962724 1.583863 5.611864 0.000000 5.364730 5.718551 5.904155 6.152354 3.891512 3.304734 3.776114 3.434162 0.961946 8.232963 4.024155 3.485776 2.661731 1.700464 4.901464 3.246054 0.000000 5.386725 5.958378 5.779899 6.096437 3.898644 3.424783 3.543332 3.186867 1.559829 7.887245 3.464000 2.762742 2.981653 2.177489 4.277168 3.747038 0.981626 0.000000 4.778501 5.495518 4.294769 5.777750 3.927062 3.377076 3.677655 0.969660 4.641145 6.418440 3.787731 3.260173 2.903468 3.152357 3.962028 3.652442 3.823091 3.333075 0.000000 4.355343 5.197725 3.651998 5.281978 3.754423 3.390595 3.472633 1.559600 5.260182 5.555936 3.581565 3.246659 3.326010 3.746225 3.537890 4.066958 4.529701 4.017972 0.987174 0.000000 3.542313 4.689183 3.187699 2.763136 4.315369 5.129766 4.046941 6.379564 7.893529 0.963003 4.185718 5.022495 6.606237 7.099209 3.546663 7.204035 7.788670 7.411366 6.292138 5.491455 0.000000 2.745143 3.854165 2.714052 1.807679 3.595683 4.467336 3.462153 6.074829 7.285394 1.533473 3.863924 4.763504 6.024020 6.508398 3.431983 6.572923 7.236659 6.959404 6.120312 5.407832 0.974400 0.000000 5.433659 6.327144 5.477500 6.019858 4.112070 3.849479 3.429559 2.979097 3.251718 7.120880 2.782110 1.828545 3.748413 3.326677 3.277055 4.667637 2.746936 1.795941 2.593785 3.079587 6.644580 6.414822 0.000000 5.138503 5.993073 4.978505 5.893144 3.952307 3.563297 3.401396 2.099834 3.713430 6.804521 3.030315 2.205755 3.300976 3.098352 3.386418 4.201907 3.019120 2.224383 1.595885 2.158596 6.453851 6.255443 1.009088 0.000000 6.347682 7.274442 6.316248 6.883289 5.055502 4.806910 4.326311 3.660161 3.879088 7.773014 3.490921 2.514880 4.619661 4.161273 3.854186 5.511287 3.400201 2.430494 3.115412 3.614192 7.284558 7.142104 0.962039 1.590872 0.000000 4.323811 5.682435 3.827148 4.094273 4.224420 4.799804 3.463288 5.115058 6.772941 3.192452 2.766553 3.236644 5.932321 6.213562 1.799966 6.762175 6.540172 5.888519 4.679341 3.942607 2.669902 3.062475 4.642370 4.516246 5.060147 0.000000 3.929296 5.263976 3.449608 3.494781 4.151343 4.847504 3.546519 5.549657 7.171636 2.263209 3.174132 3.842532 6.147998 6.518235 2.303229 6.902591 6.991080 6.441108 5.249456 4.463439 1.684060 2.182375 5.378934 5.226022 5.892954 0.993128 0.000000 5.253081 6.615304 4.760924 4.909442 5.134209 5.716388 4.318917 5.897560 7.429787 3.703194 3.417481 3.797918 6.811691 7.035792 2.444999 7.665712 7.223254 6.503104 5.365120 4.651092 3.162917 3.711224 5.125370 5.082827 5.395069 0.962024 1.570358 0.000000 3.884323 4.911708 2.814199 4.554485 3.832750 3.851952 3.536301 3.084827 6.417719 4.017935 3.649908 3.718284 4.392633 4.967032 3.212546 5.072025 5.839287 5.332525 2.719927 1.739238 4.090759 4.203421 4.276466 3.559578 4.812834 2.866223 3.177277 3.603420 0.000000 4.021092 5.214901 3.089152 4.404534 3.934936 4.155140 3.429335 3.709636 6.519091 3.626638 3.225263 3.383940 4.915375 5.376323 2.579438 5.676803 6.038455 5.441952 3.246930 2.332125 3.546577 3.783920 4.220187 3.685733 4.697939 1.931575 2.362933 2.632446 0.971912 0.000000 3.050818 4.027799 1.871947 3.793525 3.270323 3.358866 3.183162 3.205929 6.356681 3.478296 3.652377 3.911574 4.101316 4.788185 3.303497 4.690904 5.839428 5.466440 3.127874 2.236266 3.627406 3.596046 4.675489 4.000639 5.344731 3.064078 3.094546 3.921282 0.969641 1.531396 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:-1.3808,1.6158,-.0235;-1.3187,2.945,.2995;-1.6468,.8179,1.1151;-2.3185,1.3125,-1.0217;-.0221,1.2214,-.5916;.7578,1.4606,-.0199;.0911,.2726,-.984;2.1893,-.077,1.7505;3.7161,1.1545,-2.0346;-4.0977,-.8255,.3832;.3288,-1.0875,-1.562;1.2149,-1.4388,-1.3445;2.1734,1.6985,.8013;2.8774,1.5575,.1179;-.3292,-1.741,-1.247;2.3109,2.5624,1.2031;3.8171,.8698,-1.1213;3.6138,-.0903,-1.1002;2.1701,-1.0464,1.7478;1.2268,-1.2951,1.8989;-3.7141,-1.01,-.4806;-3.3374,-.1592,-.7699;2.8945,-1.6764,-.6618;2.6701,-1.5279,.3107;3.416,-2.4827,-.7201;-1.6322,-2.681,-.4355;-2.4614,-2.1355,-.4703;-1.8689,-3.5673,-.7253;-.4841,-1.602,1.9588;-.8382,-2.1606,1.2467;-.9426,-.7551,1.8458; 0.5662898 0.3684690 0.2928592 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= 1.39D-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= 407 406 406 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99261822732 -1012.99261823 1 1.009877910224e+03 -4.563054906137e+03 1.459611866573e+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. PT91.400S Fri Sep 30 00:18:57 2022 -24.65229 -24.64947 -24.63760 -19.17791 -19.16799 -19.15489 -19.15486 -19.15428 -19.14746 -19.14194 -19.12619 -19.12341 -6.87001 -1.20657 -1.16441 -1.15914 -1.07915 -1.05782 -1.05043 -1.04709 -1.03694 -1.03284 -1.02602 -1.01858 -1.00589 -0.60432 -0.60000 -0.58640 -0.57617 -0.57126 -0.56240 -0.55699 -0.55512 -0.54758 -0.54000 -0.52502 -0.50702 -0.49957 -0.46400 -0.45935 -0.44650 -0.43469 -0.42785 -0.42386 -0.41621 -0.41016 -0.40189 -0.39705 -0.39596 -0.38711 -0.37963 -0.37322 -0.36834 -0.36660 -0.35494 -0.35151 -0.35055 -0.34258 -0.34125 -0.32984 -0.31654 -0.02217 -0.00426 0.01118 0.02684 0.03014 0.04644 0.05922 0.06415 0.07923 0.08603 0.08872 0.10894 0.11061 0.11377 0.11512 0.12321 0.13077 0.13260 0.14161 0.14397 0.15457 0.16063 0.16241 0.16609 0.18177 0.18545 0.18734 0.19083 0.19432 0.20269 0.20737 0.21744 0.22454 0.22642 0.23052 0.23185 0.23552 0.23911 0.24361 0.24603 0.24933 0.25487 0.26334 0.26459 0.26950 0.27529 0.27991 0.28268 0.28723 0.29050 0.29627 0.30282 0.31294 0.31425 0.32330 0.33697 0.34113 0.34500 0.35863 0.36638 0.37734 0.38394 0.39461 0.40684 0.41800 0.42700 0.43588 0.44065 0.44914 0.46971 0.47736 0.49318 0.49521 0.50999 0.51930 0.52131 0.53142 0.53565 0.54365 0.54995 0.56333 0.56528 0.57860 0.58726 0.59694 0.59999 0.60808 0.61561 0.62728 0.63422 0.64412 0.65490 0.67514 0.68761 0.70625 0.77674 0.89809 0.91855 0.94741 0.95082 0.96061 0.96508 0.97521 0.97682 0.98813 1.00153 1.00258 1.01970 1.02296 1.03178 1.03854 1.05203 1.05433 1.06435 1.06788 1.07411 1.07860 1.08674 1.09933 1.10414 1.11728 1.11917 1.13246 1.15745 1.18079 1.21910 1.23936 1.24952 1.25886 1.27197 1.28272 1.28396 1.29666 1.31006 1.31552 1.32238 1.32702 1.33665 1.35069 1.35804 1.36179 1.36789 1.38070 1.39157 1.39857 1.40596 1.41282 1.42024 1.43607 1.44330 1.45320 1.45629 1.46202 1.46661 1.47171 1.48966 1.50395 1.51265 1.51823 1.54325 1.54918 1.55396 1.56794 1.58169 1.60830 1.61706 1.64310 1.66053 1.67363 1.68555 1.70151 1.70920 1.72154 1.73292 1.74855 1.75630 1.78013 1.81685 1.83265 1.86596 1.87966 1.94833 1.97685 1.99290 2.00007 2.00870 2.01921 2.02269 2.05902 2.10211 2.16086 2.17872 2.21103 2.23496 2.24995 2.27600 2.29800 2.30245 2.31274 2.33473 2.33856 2.34942 2.37041 2.39528 2.42201 2.44626 2.47579 2.50533 2.52345 2.54347 2.54882 2.60367 2.62615 2.64038 2.69169 2.69594 2.70650 2.72957 2.75807 2.78552 2.79691 2.84977 2.87247 2.91087 3.04292 3.06087 3.06473 3.09377 3.11007 3.11306 3.12087 3.12702 3.13293 3.14211 3.14766 3.15091 3.15758 3.17435 3.18776 3.19816 3.22797 3.25535 3.27452 3.28500 3.29174 3.29890 3.30602 3.32214 3.32916 3.36593 3.46014 3.65295 3.65703 3.66353 3.68805 3.70916 3.72201 3.72506 3.75823 3.77604 3.77858 3.79773 3.80967 3.82592 3.82780 3.83843 3.87137 3.88116 3.88637 3.89941 3.90315 3.90614 3.91116 3.92451 3.93070 3.93981 3.96694 3.98695 4.08564 4.25276 4.27322 4.41150 4.64911 4.65976 4.96332 4.97727 4.99079 4.99482 5.01037 5.02383 5.03160 5.06728 5.08315 5.33845 5.35778 5.36587 5.37614 5.40846 5.41935 5.46993 5.47307 5.53500 5.61389 5.61875 5.63821 5.64839 5.67107 5.68215 5.69273 5.73076 5.77470 6.32088 6.34413 6.36112 6.40505 6.43380 6.44282 6.48758 6.64012 6.67373 14.55571 49.85225 49.87412 49.89035 49.89351 49.89803 49.91271 49.92607 49.95081 49.95378 66.83365 66.83886 66.85741 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 0.937176 -0.308244 -0.413077 -0.385174 -0.869408 0.507296 0.514620 0.300189 0.263208 0.260998 -0.714910 0.386609 -0.755274 0.411325 0.397947 0.320224 -0.611143 0.361219 -0.631985 0.383887 -0.569869 0.300585 -0.761297 0.398199 0.305826 -0.788821 0.433612 0.305218 -0.578726 0.336508 0.263282 0.00000 3.1962 -3.0884 -1.6400 4.7375 -74.5617 -72.1446 -87.9422 10.9283 -9.5677 7.7289 3.6545 6.0716 -9.7261 10.9283 -9.5677 7.7289 -16.4168 -60.3563 -19.3687 34.0756 -20.2526 -2.5950 14.2477 24.2981 -15.4502 10.5807 -2481.6013 -1173.6246 -697.7087 -70.1670 -179.0230 114.4536 89.9186 -57.6050 30.5480 -511.9553 -484.9037 -341.9027 22.3815 11.5275 44.0320 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-248 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF109 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9926182 RMSD=1.928e-09 Dipole=0.4127434,1.7952487,-0.2840526 Quadrupole=3.3326189,-2.8786323,-0.4539867,5.0617747,10.1489829,-7.1577778 PG=C01 [X(B1F3H18O9)] 0 -0.149369998 -2.0002531644 -0.3716427063 0 -1.1277506023 -2.824706024 -0.8594617465 0 -0.285752722 -1.8036821332 1.0235835545 0 1.1554910133 -2.4362801592 -0.6451525688 0 -0.2967198312 -0.6544928564 -1.072810875 0 -1.2106280258 -0.2597248518 -1.0366833395 0 0.4200936652 0.0698978366 -0.9040285985 0 -2.2454857062 1.6511675018 0.6442145068 0 -1.3452263264 2.3917491985 -3.4564768794 0 2.4065502017 -2.5770231803 2.2053951478 0 1.4170110013 1.1677003195 -0.7004600744 0 0.9998821525 2.0508655068 -0.6562638448 0 -2.6226814297 0.6011311935 -1.0316370328 0 -2.4872699429 1.2940348491 -1.7273993682 0 1.9331797421 1.0475017118 0.1231975812 0 -3.4324706527 0.1221134896 -1.2356491568 0 -1.8207595255 2.5656839841 -2.6385797865 0 -1.1907532799 3.0161307742 -2.0354378534 0 -1.693716281 2.2511188103 1.169429134 0 -1.1460369281 1.6703691602 1.7501961581 0 2.852376385 -2.0859232407 1.5072297506 0 2.3606294324 -2.3092041346 0.6961891596 0 -0.2008325334 3.4285766191 -0.594830249 0 -0.7809270944 3.0725264011 0.1501380825 0 0.0057950022 4.3455062799 -0.3897357353 0 2.6390446134 0.5678592127 1.7079921233 0 2.8015215262 -0.4114750662 1.6795501456 0 3.4432566751 0.9744658685 2.0447479307 0 -0.0969610048 0.545347712 2.5618079938 0 0.8559097591 0.6929931719 2.4399441139 0 -0.2510613844 -0.3331279984 2.181363387 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 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:-.1494,-2.0003,-.3716;-1.1278,-2.8247,-.8595;-.2858,-1.8037,1.0236;1.1555,-2.4363,-.6452;-.2967,-.6545,-1.0728;-1.2106,-.2597,-1.0367;.4201,.0699,-.904;-2.2455,1.6512,.6442;-1.3452,2.3917,-3.4565;2.4066,-2.577,2.2054;1.417,1.1677,-.7005;.9999,2.0509,-.6563;-2.6227,.6011,-1.0316;-2.4873,1.294,-1.7274;1.9332,1.0475,.1232;-3.4325,.1221,-1.2356;-1.8208,2.5657,-2.6386;-1.1908,3.0161,-2.0354;-1.6937,2.2511,1.1694;-1.146,1.6704,1.7502;2.8524,-2.0859,1.5072;2.3606,-2.3092,.6962;-.2008,3.4286,-.5948;-.7809,3.0725,.1501;.0058,4.3455,-.3897;2.639,.5679,1.708;2.8015,-.4115,1.6796;3.4433,.9745,2.0447;-.097,.5453,2.5618;.8559,.693,2.4399;-.2511,-.3331,2.1814; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF109 gas 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 1080.6058829918 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) -0.0333718796 0.000000 1.369277 0.000000 1.415591 2.301589 0.000000 1.402708 2.325940 2.293915 0.000000 1.524605 2.333657 2.390738 2.338071 0.000000 2.144292 2.572432 2.735671 3.238705 0.996180 0.000000 2.212069 3.282764 2.779246 2.624644 1.032982 1.668982 0.000000 4.331113 4.852197 3.990045 5.471411 3.473030 2.747336 3.464503 0.000000 5.498723 5.831225 6.228569 6.121029 4.007595 3.592190 3.875866 4.263168 0.000000 3.675121 4.684653 3.040268 3.116180 4.663735 5.381907 4.541004 6.477370 8.415540 0.000000 3.549310 4.737130 3.834168 3.613880 2.529013 3.009165 1.496815 3.931383 4.089484 4.842121 0.000000 4.220587 5.323468 4.396849 4.489857 3.028804 3.220233 2.078888 3.519008 3.668369 5.620068 0.977717 0.000000 3.649666 3.741767 3.932975 4.863109 2.643555 1.653782 3.091435 2.013289 3.273844 6.772903 4.092651 3.919898 0.000000 4.261008 4.423306 4.691528 5.325055 3.003957 2.126281 3.260248 2.410509 2.344984 7.375733 4.039056 3.725635 0.991230 0.000000 3.724338 5.032783 3.723386 3.651287 3.049537 3.596900 2.073724 4.254071 5.036767 4.206757 0.979433 1.576497 4.721097 4.798527 0.000000 4.003710 3.759920 4.326044 5.286157 3.234589 2.263178 3.867163 2.698301 3.799988 7.295224 4.989705 4.868421 0.962724 1.583863 5.611864 0.000000 5.364730 5.718551 5.904155 6.152354 3.891512 3.304734 3.776114 3.434162 0.961946 8.232963 4.024155 3.485776 2.661731 1.700464 4.901464 3.246054 0.000000 5.386725 5.958378 5.779899 6.096437 3.898644 3.424783 3.543332 3.186867 1.559829 7.887245 3.464000 2.762742 2.981653 2.177489 4.277168 3.747038 0.981626 0.000000 4.778501 5.495518 4.294769 5.777750 3.927062 3.377076 3.677655 0.969660 4.641145 6.418440 3.787731 3.260173 2.903468 3.152357 3.962028 3.652442 3.823091 3.333075 0.000000 4.355343 5.197725 3.651998 5.281978 3.754423 3.390595 3.472633 1.559600 5.260182 5.555936 3.581565 3.246659 3.326010 3.746225 3.537890 4.066958 4.529701 4.017972 0.987174 0.000000 3.542313 4.689183 3.187699 2.763136 4.315369 5.129766 4.046941 6.379564 7.893529 0.963003 4.185718 5.022495 6.606237 7.099209 3.546663 7.204035 7.788670 7.411366 6.292138 5.491455 0.000000 2.745143 3.854165 2.714052 1.807679 3.595683 4.467336 3.462153 6.074829 7.285394 1.533473 3.863924 4.763504 6.024020 6.508398 3.431983 6.572923 7.236659 6.959404 6.120312 5.407832 0.974400 0.000000 5.433659 6.327144 5.477500 6.019858 4.112070 3.849479 3.429559 2.979097 3.251718 7.120880 2.782110 1.828545 3.748413 3.326677 3.277055 4.667637 2.746936 1.795941 2.593785 3.079587 6.644580 6.414822 0.000000 5.138503 5.993073 4.978505 5.893144 3.952307 3.563297 3.401396 2.099834 3.713430 6.804521 3.030315 2.205755 3.300976 3.098352 3.386418 4.201907 3.019120 2.224383 1.595885 2.158596 6.453851 6.255443 1.009088 0.000000 6.347682 7.274442 6.316248 6.883289 5.055502 4.806910 4.326311 3.660161 3.879088 7.773014 3.490921 2.514880 4.619661 4.161273 3.854186 5.511287 3.400201 2.430494 3.115412 3.614192 7.284558 7.142104 0.962039 1.590872 0.000000 4.323811 5.682435 3.827148 4.094273 4.224420 4.799804 3.463288 5.115058 6.772941 3.192452 2.766553 3.236644 5.932321 6.213562 1.799966 6.762175 6.540172 5.888519 4.679341 3.942607 2.669902 3.062475 4.642370 4.516246 5.060147 0.000000 3.929296 5.263976 3.449608 3.494781 4.151343 4.847504 3.546519 5.549657 7.171636 2.263209 3.174132 3.842532 6.147998 6.518235 2.303229 6.902591 6.991080 6.441108 5.249456 4.463439 1.684060 2.182375 5.378934 5.226022 5.892954 0.993128 0.000000 5.253081 6.615304 4.760924 4.909442 5.134209 5.716388 4.318917 5.897560 7.429787 3.703194 3.417481 3.797918 6.811691 7.035792 2.444999 7.665712 7.223254 6.503104 5.365120 4.651092 3.162917 3.711224 5.125370 5.082827 5.395069 0.962024 1.570358 0.000000 3.884323 4.911708 2.814199 4.554485 3.832750 3.851952 3.536301 3.084827 6.417719 4.017935 3.649908 3.718284 4.392633 4.967032 3.212546 5.072025 5.839287 5.332525 2.719927 1.739238 4.090759 4.203421 4.276466 3.559578 4.812834 2.866223 3.177277 3.603420 0.000000 4.021092 5.214901 3.089152 4.404534 3.934936 4.155140 3.429335 3.709636 6.519091 3.626638 3.225263 3.383940 4.915375 5.376323 2.579438 5.676803 6.038455 5.441952 3.246930 2.332125 3.546577 3.783920 4.220187 3.685733 4.697939 1.931575 2.362933 2.632446 0.971912 0.000000 3.050818 4.027799 1.871947 3.793525 3.270323 3.358866 3.183162 3.205929 6.356681 3.478296 3.652377 3.911574 4.101316 4.788185 3.303497 4.690904 5.839428 5.466440 3.127874 2.236266 3.627406 3.596046 4.675489 4.000639 5.344731 3.064078 3.094546 3.921282 0.969641 1.531396 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:-1.3808,1.6158,-.0235;-1.3187,2.945,.2995;-1.6468,.8179,1.1151;-2.3185,1.3125,-1.0217;-.0221,1.2214,-.5916;.7578,1.4606,-.0199;.0911,.2726,-.984;2.1893,-.077,1.7505;3.7161,1.1545,-2.0346;-4.0977,-.8255,.3832;.3288,-1.0875,-1.562;1.2149,-1.4388,-1.3445;2.1734,1.6985,.8013;2.8774,1.5575,.1179;-.3292,-1.741,-1.247;2.3109,2.5624,1.2031;3.8171,.8698,-1.1213;3.6138,-.0903,-1.1002;2.1701,-1.0464,1.7478;1.2268,-1.2951,1.8989;-3.7141,-1.01,-.4806;-3.3374,-.1592,-.7699;2.8945,-1.6764,-.6618;2.6701,-1.5279,.3107;3.416,-2.4827,-.7201;-1.6322,-2.681,-.4355;-2.4614,-2.1355,-.4703;-1.8689,-3.5673,-.7253;-.4841,-1.602,1.9588;-.8382,-2.1606,1.2467;-.9426,-.7551,1.8458; 0.5662898 0.3684690 0.2928592 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= 1.39D-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= 407 406 406 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99261822732 -1012.99261823 1 1.009877910224e+03 -4.563054906137e+03 1.459611866573e+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 7.2749 170.43 0.0100 0.000 61 62 0.68892 -1012.72527155 2 Singlet-A 7.5774 163.62 0.0598 0.000 60 62 0.65903 61 63 0.22948 3 Singlet-A 7.8366 158.21 0.0061 0.000 58 62 -0.13140 59 62 -0.28220 60 62 -0.19982 61 63 0.58211 4 Singlet-A 7.8960 157.02 0.0094 0.000 58 62 0.25208 59 62 0.56002 61 63 0.28923 5 Singlet-A 7.9375 156.20 0.0882 0.000 57 62 0.13757 58 62 0.49611 58 63 -0.34331 59 62 -0.18003 59 63 0.23685 6 Singlet-A 7.9601 155.76 0.0195 0.000 56 62 0.20550 57 62 0.59183 57 63 0.19797 57 65 -0.10758 7 Singlet-A 8.1086 152.91 0.0565 0.000 55 62 -0.29245 55 64 0.11391 56 62 0.48831 56 63 -0.25787 57 62 -0.20371 8 Singlet-A 8.1419 152.28 0.0458 0.000 55 62 0.56386 55 64 -0.15590 56 62 0.24603 56 63 -0.20080 60 63 0.10491 9 Singlet-A 8.2225 150.79 0.0043 0.000 55 62 -0.11608 60 63 0.42328 60 64 0.14243 61 64 0.51106 10 Singlet-A 8.2756 149.82 0.0000 0.000 60 63 0.52077 61 64 -0.44064 11 Singlet-A 8.3849 147.87 0.0681 0.000 53 62 0.12509 54 62 0.59353 54 63 0.19926 54 64 0.11786 60 64 0.13624 12 Singlet-A 8.4367 146.96 0.0049 0.000 58 62 -0.37971 58 63 -0.33050 59 62 0.24799 59 63 0.39105 13 Singlet-A 8.4875 146.08 0.0047 0.000 58 63 0.45590 59 63 0.48978 14 Singlet-A 8.5459 145.08 0.0196 0.000 54 62 -0.17501 60 64 0.62688 61 64 -0.11252 61 65 0.11307 61 66 0.11593 15 Singlet-A 8.6439 143.44 0.0086 0.000 53 62 0.35583 56 62 0.30934 56 63 0.40810 56 66 -0.10337 57 63 -0.14374 61 65 -0.11115 16 Singlet-A 8.6897 142.68 0.0087 0.000 52 62 0.15326 53 62 0.47890 56 62 -0.16016 56 63 -0.25016 59 64 0.11996 60 64 -0.10473 61 65 0.24841 17 Singlet-A 8.7007 142.50 0.0040 0.000 53 62 -0.15576 56 63 0.17820 61 65 0.60840 18 Singlet-A 8.7663 141.43 0.0024 0.000 60 64 -0.13775 60 65 -0.10777 61 66 0.64799 19 Singlet-A 8.8421 140.22 0.0047 0.000 51 62 0.14771 52 62 0.51719 53 62 -0.23469 58 64 0.18352 59 64 0.26944 20 Singlet-A 8.8623 139.90 0.0033 0.000 56 63 0.20086 57 62 -0.24095 57 63 0.57781 57 65 -0.15684 57 66 0.11338 PT6692.500S Fri Sep 30 00:32:54 2022 -24.65229 -24.64947 -24.63760 -19.17791 -19.16799 -19.15489 -19.15486 -19.15428 -19.14746 -19.14194 -19.12619 -19.12341 -6.87001 -1.20657 -1.16441 -1.15914 -1.07915 -1.05782 -1.05043 -1.04709 -1.03694 -1.03284 -1.02602 -1.01858 -1.00589 -0.60432 -0.60000 -0.58640 -0.57617 -0.57126 -0.56240 -0.55699 -0.55512 -0.54758 -0.54000 -0.52502 -0.50702 -0.49957 -0.46400 -0.45935 -0.44650 -0.43469 -0.42785 -0.42386 -0.41621 -0.41016 -0.40189 -0.39705 -0.39596 -0.38711 -0.37963 -0.37322 -0.36834 -0.36660 -0.35494 -0.35151 -0.35055 -0.34258 -0.34125 -0.32984 -0.31654 -0.02217 -0.00426 0.01118 0.02684 0.03014 0.04644 0.05922 0.06415 0.07923 0.08603 0.08872 0.10894 0.11061 0.11377 0.11512 0.12321 0.13077 0.13260 0.14161 0.14397 0.15457 0.16063 0.16241 0.16609 0.18177 0.18545 0.18734 0.19083 0.19432 0.20269 0.20737 0.21744 0.22454 0.22642 0.23052 0.23185 0.23552 0.23911 0.24361 0.24603 0.24933 0.25487 0.26334 0.26459 0.26950 0.27529 0.27991 0.28268 0.28723 0.29050 0.29627 0.30282 0.31294 0.31425 0.32330 0.33697 0.34113 0.34500 0.35863 0.36638 0.37734 0.38394 0.39461 0.40684 0.41800 0.42700 0.43588 0.44065 0.44914 0.46971 0.47736 0.49318 0.49521 0.50999 0.51930 0.52131 0.53142 0.53565 0.54365 0.54995 0.56333 0.56528 0.57860 0.58726 0.59694 0.59999 0.60808 0.61561 0.62728 0.63422 0.64412 0.65490 0.67514 0.68761 0.70625 0.77674 0.89809 0.91855 0.94741 0.95082 0.96061 0.96508 0.97521 0.97682 0.98813 1.00153 1.00258 1.01970 1.02296 1.03178 1.03854 1.05203 1.05433 1.06435 1.06788 1.07411 1.07860 1.08674 1.09933 1.10414 1.11728 1.11917 1.13246 1.15745 1.18079 1.21910 1.23936 1.24952 1.25886 1.27197 1.28272 1.28396 1.29666 1.31006 1.31552 1.32238 1.32702 1.33665 1.35069 1.35804 1.36179 1.36789 1.38070 1.39157 1.39857 1.40596 1.41282 1.42024 1.43607 1.44330 1.45320 1.45629 1.46202 1.46661 1.47171 1.48966 1.50395 1.51265 1.51823 1.54325 1.54918 1.55396 1.56794 1.58169 1.60830 1.61706 1.64310 1.66053 1.67363 1.68555 1.70151 1.70920 1.72154 1.73292 1.74855 1.75630 1.78013 1.81685 1.83265 1.86596 1.87966 1.94833 1.97685 1.99290 2.00007 2.00870 2.01921 2.02269 2.05902 2.10211 2.16086 2.17872 2.21103 2.23496 2.24995 2.27600 2.29800 2.30245 2.31274 2.33473 2.33856 2.34942 2.37041 2.39528 2.42201 2.44626 2.47579 2.50533 2.52345 2.54347 2.54882 2.60367 2.62615 2.64038 2.69169 2.69594 2.70650 2.72957 2.75807 2.78552 2.79691 2.84977 2.87247 2.91087 3.04292 3.06087 3.06473 3.09377 3.11007 3.11306 3.12087 3.12702 3.13293 3.14211 3.14766 3.15091 3.15758 3.17435 3.18776 3.19816 3.22797 3.25535 3.27452 3.28500 3.29174 3.29890 3.30602 3.32214 3.32916 3.36593 3.46014 3.65295 3.65703 3.66353 3.68805 3.70916 3.72201 3.72506 3.75823 3.77604 3.77858 3.79773 3.80967 3.82592 3.82780 3.83843 3.87137 3.88116 3.88637 3.89941 3.90315 3.90614 3.91116 3.92451 3.93070 3.93981 3.96694 3.98695 4.08564 4.25276 4.27322 4.41150 4.64911 4.65976 4.96332 4.97727 4.99079 4.99482 5.01037 5.02383 5.03160 5.06728 5.08315 5.33845 5.35778 5.36587 5.37614 5.40846 5.41935 5.46993 5.47307 5.53500 5.61389 5.61875 5.63821 5.64839 5.67107 5.68215 5.69273 5.73076 5.77470 6.32088 6.34413 6.36112 6.40505 6.43380 6.44282 6.48758 6.64012 6.67373 14.55571 49.85225 49.87412 49.89035 49.89351 49.89803 49.91271 49.92607 49.95081 49.95378 66.83365 66.83886 66.85741 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 0.937176 -0.308244 -0.413077 -0.385174 -0.869408 0.507296 0.514620 0.300189 0.263208 0.260998 -0.714910 0.386609 -0.755274 0.411325 0.397947 0.320224 -0.611143 0.361219 -0.631985 0.383887 -0.569869 0.300585 -0.761297 0.398199 0.305826 -0.788821 0.433612 0.305218 -0.578726 0.336508 0.263282 0.00000 3.1962 -3.0884 -1.6400 4.7375 -74.5617 -72.1446 -87.9422 10.9283 -9.5677 7.7289 3.6545 6.0716 -9.7261 10.9283 -9.5677 7.7289 -16.4168 -60.3563 -19.3687 34.0756 -20.2526 -2.5950 14.2477 24.2981 -15.4502 10.5807 -2481.6013 -1173.6246 -697.7087 -70.1670 -179.0230 114.4536 89.9186 -57.6050 30.5480 -511.9553 -484.9037 -341.9027 22.3815 11.5275 44.0320 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-248 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF109 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9926182 RMSD=1.928e-09 PG=C01 [X(B1F3H18O9)] 0 -0.149369998 -2.0002531644 -0.3716427063 0 -1.1277506023 -2.824706024 -0.8594617465 0 -0.285752722 -1.8036821332 1.0235835545 0 1.1554910133 -2.4362801592 -0.6451525688 0 -0.2967198312 -0.6544928564 -1.072810875 0 -1.2106280258 -0.2597248518 -1.0366833395 0 0.4200936652 0.0698978366 -0.9040285985 0 -2.2454857062 1.6511675018 0.6442145068 0 -1.3452263264 2.3917491985 -3.4564768794 0 2.4065502017 -2.5770231803 2.2053951478 0 1.4170110013 1.1677003195 -0.7004600744 0 0.9998821525 2.0508655068 -0.6562638448 0 -2.6226814297 0.6011311935 -1.0316370328 0 -2.4872699429 1.2940348491 -1.7273993682 0 1.9331797421 1.0475017118 0.1231975812 0 -3.4324706527 0.1221134896 -1.2356491568 0 -1.8207595255 2.5656839841 -2.6385797865 0 -1.1907532799 3.0161307742 -2.0354378534 0 -1.693716281 2.2511188103 1.169429134 0 -1.1460369281 1.6703691602 1.7501961581 0 2.852376385 -2.0859232407 1.5072297506 0 2.3606294324 -2.3092041346 0.6961891596 0 -0.2008325334 3.4285766191 -0.594830249 0 -0.7809270944 3.0725264011 0.1501380825 0 0.0057950022 4.3455062799 -0.3897357353 0 2.6390446134 0.5678592127 1.7079921233 0 2.8015215262 -0.4114750662 1.6795501456 0 3.4432566751 0.9744658685 2.0447479307 0 -0.0969610048 0.545347712 2.5618079938 0 0.8559097591 0.6929931719 2.4399441139 0 -0.2510613844 -0.3331279984 2.181363387 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 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:-.1494,-2.0003,-.3716;-1.1278,-2.8247,-.8595;-.2858,-1.8037,1.0236;1.1555,-2.4363,-.6452;-.2967,-.6545,-1.0728;-1.2106,-.2597,-1.0367;.4201,.0699,-.904;-2.2455,1.6512,.6442;-1.3452,2.3917,-3.4565;2.4066,-2.577,2.2054;1.417,1.1677,-.7005;.9999,2.0509,-.6563;-2.6227,.6011,-1.0316;-2.4873,1.294,-1.7274;1.9332,1.0475,.1232;-3.4325,.1221,-1.2356;-1.8208,2.5657,-2.6386;-1.1908,3.0161,-2.0354;-1.6937,2.2511,1.1694;-1.146,1.6704,1.7502;2.8524,-2.0859,1.5072;2.3606,-2.3092,.6962;-.2008,3.4286,-.5948;-.7809,3.0725,.1501;.0058,4.3455,-.3897;2.639,.5679,1.708;2.8015,-.4115,1.6796;3.4433,.9745,2.0447;-.097,.5453,2.5618;.8559,.693,2.4399;-.2511,-.3331,2.1814; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF109 gas 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 1080.6058829918 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) -0.0333718796 0.000000 1.369277 0.000000 1.415591 2.301589 0.000000 1.402708 2.325940 2.293915 0.000000 1.524605 2.333657 2.390738 2.338071 0.000000 2.144292 2.572432 2.735671 3.238705 0.996180 0.000000 2.212069 3.282764 2.779246 2.624644 1.032982 1.668982 0.000000 4.331113 4.852197 3.990045 5.471411 3.473030 2.747336 3.464503 0.000000 5.498723 5.831225 6.228569 6.121029 4.007595 3.592190 3.875866 4.263168 0.000000 3.675121 4.684653 3.040268 3.116180 4.663735 5.381907 4.541004 6.477370 8.415540 0.000000 3.549310 4.737130 3.834168 3.613880 2.529013 3.009165 1.496815 3.931383 4.089484 4.842121 0.000000 4.220587 5.323468 4.396849 4.489857 3.028804 3.220233 2.078888 3.519008 3.668369 5.620068 0.977717 0.000000 3.649666 3.741767 3.932975 4.863109 2.643555 1.653782 3.091435 2.013289 3.273844 6.772903 4.092651 3.919898 0.000000 4.261008 4.423306 4.691528 5.325055 3.003957 2.126281 3.260248 2.410509 2.344984 7.375733 4.039056 3.725635 0.991230 0.000000 3.724338 5.032783 3.723386 3.651287 3.049537 3.596900 2.073724 4.254071 5.036767 4.206757 0.979433 1.576497 4.721097 4.798527 0.000000 4.003710 3.759920 4.326044 5.286157 3.234589 2.263178 3.867163 2.698301 3.799988 7.295224 4.989705 4.868421 0.962724 1.583863 5.611864 0.000000 5.364730 5.718551 5.904155 6.152354 3.891512 3.304734 3.776114 3.434162 0.961946 8.232963 4.024155 3.485776 2.661731 1.700464 4.901464 3.246054 0.000000 5.386725 5.958378 5.779899 6.096437 3.898644 3.424783 3.543332 3.186867 1.559829 7.887245 3.464000 2.762742 2.981653 2.177489 4.277168 3.747038 0.981626 0.000000 4.778501 5.495518 4.294769 5.777750 3.927062 3.377076 3.677655 0.969660 4.641145 6.418440 3.787731 3.260173 2.903468 3.152357 3.962028 3.652442 3.823091 3.333075 0.000000 4.355343 5.197725 3.651998 5.281978 3.754423 3.390595 3.472633 1.559600 5.260182 5.555936 3.581565 3.246659 3.326010 3.746225 3.537890 4.066958 4.529701 4.017972 0.987174 0.000000 3.542313 4.689183 3.187699 2.763136 4.315369 5.129766 4.046941 6.379564 7.893529 0.963003 4.185718 5.022495 6.606237 7.099209 3.546663 7.204035 7.788670 7.411366 6.292138 5.491455 0.000000 2.745143 3.854165 2.714052 1.807679 3.595683 4.467336 3.462153 6.074829 7.285394 1.533473 3.863924 4.763504 6.024020 6.508398 3.431983 6.572923 7.236659 6.959404 6.120312 5.407832 0.974400 0.000000 5.433659 6.327144 5.477500 6.019858 4.112070 3.849479 3.429559 2.979097 3.251718 7.120880 2.782110 1.828545 3.748413 3.326677 3.277055 4.667637 2.746936 1.795941 2.593785 3.079587 6.644580 6.414822 0.000000 5.138503 5.993073 4.978505 5.893144 3.952307 3.563297 3.401396 2.099834 3.713430 6.804521 3.030315 2.205755 3.300976 3.098352 3.386418 4.201907 3.019120 2.224383 1.595885 2.158596 6.453851 6.255443 1.009088 0.000000 6.347682 7.274442 6.316248 6.883289 5.055502 4.806910 4.326311 3.660161 3.879088 7.773014 3.490921 2.514880 4.619661 4.161273 3.854186 5.511287 3.400201 2.430494 3.115412 3.614192 7.284558 7.142104 0.962039 1.590872 0.000000 4.323811 5.682435 3.827148 4.094273 4.224420 4.799804 3.463288 5.115058 6.772941 3.192452 2.766553 3.236644 5.932321 6.213562 1.799966 6.762175 6.540172 5.888519 4.679341 3.942607 2.669902 3.062475 4.642370 4.516246 5.060147 0.000000 3.929296 5.263976 3.449608 3.494781 4.151343 4.847504 3.546519 5.549657 7.171636 2.263209 3.174132 3.842532 6.147998 6.518235 2.303229 6.902591 6.991080 6.441108 5.249456 4.463439 1.684060 2.182375 5.378934 5.226022 5.892954 0.993128 0.000000 5.253081 6.615304 4.760924 4.909442 5.134209 5.716388 4.318917 5.897560 7.429787 3.703194 3.417481 3.797918 6.811691 7.035792 2.444999 7.665712 7.223254 6.503104 5.365120 4.651092 3.162917 3.711224 5.125370 5.082827 5.395069 0.962024 1.570358 0.000000 3.884323 4.911708 2.814199 4.554485 3.832750 3.851952 3.536301 3.084827 6.417719 4.017935 3.649908 3.718284 4.392633 4.967032 3.212546 5.072025 5.839287 5.332525 2.719927 1.739238 4.090759 4.203421 4.276466 3.559578 4.812834 2.866223 3.177277 3.603420 0.000000 4.021092 5.214901 3.089152 4.404534 3.934936 4.155140 3.429335 3.709636 6.519091 3.626638 3.225263 3.383940 4.915375 5.376323 2.579438 5.676803 6.038455 5.441952 3.246930 2.332125 3.546577 3.783920 4.220187 3.685733 4.697939 1.931575 2.362933 2.632446 0.971912 0.000000 3.050818 4.027799 1.871947 3.793525 3.270323 3.358866 3.183162 3.205929 6.356681 3.478296 3.652377 3.911574 4.101316 4.788185 3.303497 4.690904 5.839428 5.466440 3.127874 2.236266 3.627406 3.596046 4.675489 4.000639 5.344731 3.064078 3.094546 3.921282 0.969641 1.531396 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:-1.3808,1.6158,-.0235;-1.3187,2.945,.2995;-1.6468,.8179,1.1151;-2.3185,1.3125,-1.0217;-.0221,1.2214,-.5916;.7578,1.4606,-.0199;.0911,.2726,-.984;2.1893,-.077,1.7505;3.7161,1.1545,-2.0346;-4.0977,-.8255,.3832;.3288,-1.0875,-1.562;1.2149,-1.4388,-1.3445;2.1734,1.6985,.8013;2.8774,1.5575,.1179;-.3292,-1.741,-1.247;2.3109,2.5624,1.2031;3.8171,.8698,-1.1213;3.6138,-.0903,-1.1002;2.1701,-1.0464,1.7478;1.2268,-1.2951,1.8989;-3.7141,-1.01,-.4806;-3.3374,-.1592,-.7699;2.8945,-1.6764,-.6618;2.6701,-1.5279,.3107;3.416,-2.4827,-.7201;-1.6322,-2.681,-.4355;-2.4614,-2.1355,-.4703;-1.8689,-3.5673,-.7253;-.4841,-1.602,1.9588;-.8382,-2.1606,1.2467;-.9426,-.7551,1.8458; 0.5662898 0.3684690 0.2928592 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= 4.12D-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= 741 740 740 741 741 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00002173798 -1013.04278760194 -0.042765863962 -1013.04301474119 -0.000227139256 -1013.04328676474 -0.000272023551 -1013.04330609198 -0.000019327239 -1013.04330724855 -0.000001156570 -1013.04330736162 -0.000000113066 -1013.04330737493 -0.000000013314 -1013.04330737515 -0.000000000216 -1013.04330737522 -0.000000000068 -1013.04330738 10 1.009733592469e+03 -4.563313164197e+03 1.459963753240e+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. PT3121.700S Fri Sep 30 00:39:24 2022 -24.64943 -24.64572 -24.63512 -19.17427 -19.16597 -19.15331 -19.15303 -19.15268 -19.14561 -19.14023 -19.12548 -19.12202 -6.85818 -1.20140 -1.16010 -1.15464 -1.07524 -1.05504 -1.04759 -1.04436 -1.03454 -1.02983 -1.02317 -1.01607 -1.00352 -0.60007 -0.59551 -0.58346 -0.57331 -0.56818 -0.55993 -0.55380 -0.55234 -0.54368 -0.53807 -0.52162 -0.50288 -0.49579 -0.46251 -0.45760 -0.44474 -0.43258 -0.42604 -0.42305 -0.41401 -0.40838 -0.39998 -0.39571 -0.39462 -0.38585 -0.37846 -0.37143 -0.36674 -0.36514 -0.35344 -0.35041 -0.34976 -0.34136 -0.34011 -0.32923 -0.31604 -0.02190 -0.00410 0.01076 0.02670 0.02957 0.04574 0.05840 0.06337 0.07787 0.08498 0.08870 0.10796 0.11002 0.11353 0.11418 0.12231 0.12947 0.13152 0.14088 0.14290 0.15222 0.15890 0.16086 0.16447 0.17784 0.18192 0.18472 0.18731 0.19227 0.19806 0.20471 0.21420 0.21922 0.22178 0.22500 0.22883 0.23228 0.23381 0.23891 0.24343 0.24503 0.25273 0.25628 0.25889 0.26248 0.27096 0.27360 0.27503 0.28300 0.28372 0.29164 0.29330 0.30062 0.30739 0.31385 0.32213 0.33055 0.33707 0.33777 0.35275 0.36480 0.37729 0.38623 0.39433 0.40031 0.41191 0.41532 0.42495 0.42687 0.43443 0.43668 0.45486 0.46170 0.46519 0.47377 0.48427 0.48776 0.49352 0.50188 0.51078 0.51731 0.52479 0.53176 0.54107 0.54663 0.55063 0.56075 0.56450 0.57051 0.57644 0.58632 0.59308 0.60631 0.60828 0.61772 0.62820 0.63083 0.63362 0.64721 0.65767 0.66148 0.67387 0.68222 0.68967 0.69623 0.70457 0.70915 0.72336 0.72547 0.73286 0.75185 0.75929 0.77302 0.78225 0.79088 0.79856 0.80259 0.81312 0.81786 0.83380 0.83976 0.85339 0.86012 0.86440 0.87030 0.88144 0.88315 0.89681 0.90297 0.90913 0.91047 0.92249 0.93470 0.93649 0.94779 0.95527 0.96103 0.96998 0.97492 0.98098 0.99563 1.00081 1.00631 1.01009 1.01212 1.01595 1.02444 1.02903 1.03194 1.04518 1.04977 1.05414 1.06497 1.06860 1.07341 1.08716 1.09161 1.09802 1.10577 1.11744 1.12020 1.12394 1.13465 1.14103 1.14837 1.15132 1.16436 1.17252 1.18069 1.18801 1.19575 1.20580 1.21619 1.22583 1.23037 1.24384 1.24570 1.25646 1.26377 1.27420 1.28066 1.28608 1.29172 1.30363 1.30889 1.31888 1.32789 1.33060 1.33623 1.33992 1.35326 1.36404 1.37025 1.37359 1.38096 1.38288 1.40171 1.40680 1.40956 1.41921 1.42697 1.43348 1.44738 1.45367 1.45997 1.46731 1.47110 1.49538 1.50210 1.51041 1.51511 1.51872 1.52978 1.53871 1.54513 1.54686 1.55382 1.55876 1.57852 1.58860 1.60086 1.60825 1.62632 1.63887 1.64776 1.65344 1.66343 1.68382 1.69065 1.69634 1.71338 1.72856 1.73716 1.75250 1.75943 1.77491 1.79641 1.80950 1.85211 1.85549 1.86072 1.87277 1.90983 1.92853 1.93437 1.98063 1.98328 2.02990 2.04132 2.05928 2.08256 2.08827 2.09308 2.14822 2.15475 2.17492 2.19675 2.20349 2.20894 2.23311 2.25851 2.26475 2.27490 2.29798 2.30800 2.32640 2.37999 2.40764 2.57291 2.59720 2.60606 2.64858 2.68713 2.69641 2.70136 2.71512 2.71564 2.72893 2.76577 2.77983 2.80109 2.80935 2.82973 2.84053 2.85833 2.85925 2.88230 2.89915 2.95806 2.99919 3.01174 3.03781 3.06384 3.09169 3.13032 3.14707 3.15443 3.16985 3.18063 3.20798 3.21751 3.23203 3.25255 3.25462 3.26741 3.28503 3.28663 3.30245 3.31693 3.32736 3.33652 3.35122 3.36371 3.37632 3.38828 3.40007 3.40767 3.41201 3.41639 3.42602 3.42767 3.44838 3.45108 3.46330 3.46625 3.48220 3.48560 3.48954 3.50223 3.51364 3.52358 3.53179 3.53866 3.55084 3.56367 3.57435 3.60362 3.61897 3.63749 3.70686 3.73588 3.75681 3.79201 3.81933 3.82300 3.84380 3.90062 3.91494 3.95868 3.99778 3.99906 4.00564 4.03337 4.03774 4.05773 4.11105 4.11969 4.13390 4.14385 4.14986 4.16000 4.16961 4.19108 4.20970 4.22412 4.24991 4.27068 4.28063 4.30127 4.31857 4.32605 4.33622 4.35123 4.37443 4.38321 4.40480 4.44421 4.60327 4.61616 4.61885 4.62752 4.63696 4.64775 4.67175 4.67750 4.68776 4.69196 4.71546 4.71714 4.73201 4.75528 4.77025 4.78349 4.78696 4.79504 4.80581 4.81298 4.82396 4.83759 4.85293 4.85719 4.87277 4.88671 4.90404 4.93742 4.95087 4.96184 4.96935 4.99738 5.00298 5.07302 5.08996 5.09046 5.09280 5.10181 5.10723 5.11429 5.12456 5.13439 5.15451 5.15873 5.17549 5.17925 5.18947 5.20720 5.21725 5.22460 5.22775 5.23790 5.24814 5.25099 5.26612 5.27496 5.28495 5.29333 5.30805 5.32413 5.33343 5.33970 5.34293 5.37783 5.38418 5.39447 5.39834 5.40742 5.40939 5.42003 5.43552 5.44709 5.46670 5.47279 5.48366 5.48787 5.49827 5.50566 5.52977 5.53337 5.54411 5.54847 5.55297 5.56647 5.56760 5.58487 5.58584 5.59817 5.61456 5.62107 5.62918 5.63709 5.68021 5.70571 5.71730 5.72092 5.73856 5.74796 5.75414 5.75671 5.77316 5.79245 5.82022 5.82675 5.83956 5.86298 5.87098 5.90579 5.96010 6.09847 6.39240 6.45654 6.48993 6.52498 6.55656 6.59955 6.65141 6.65489 6.66082 6.67462 6.68727 6.72877 6.73542 6.76246 6.79597 6.81006 6.86529 6.88263 6.91351 6.91634 6.92319 6.93692 6.97038 6.97809 6.98797 6.99148 6.99491 7.01408 7.02677 7.03885 7.05176 7.05872 7.06786 7.08217 7.09988 7.11799 7.14489 7.17047 7.20595 7.25296 7.34145 7.37629 7.44008 7.47149 7.48305 7.65678 8.00491 8.05278 14.33641 14.34725 14.35163 14.35998 14.37620 14.38199 14.39287 14.39469 14.40435 14.41354 14.41421 14.41554 14.42178 14.42665 14.43554 14.43592 14.44191 14.44889 14.45026 14.46043 14.46286 14.47011 14.48640 14.48986 14.49758 14.50293 14.60597 14.64255 14.64877 14.65265 14.65404 14.67342 14.67901 14.69258 14.70737 14.80118 14.97202 15.00002 15.00745 15.03161 15.03850 15.04625 15.06235 15.06983 15.10152 16.02510 19.33618 19.35794 19.36835 19.37328 19.38587 19.39699 19.40981 19.44449 19.45710 19.49471 19.50866 19.55414 19.59410 19.60972 19.65685 49.98545 50.00485 50.01541 50.01872 50.03072 50.04000 50.06144 50.08748 50.09791 67.00203 67.07390 67.09545 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 1.231008 -0.365525 -0.460306 -0.388311 -1.170030 0.559659 0.644323 0.267435 0.225468 0.229936 -0.764204 0.378108 -0.721324 0.441159 0.395139 0.267806 -0.619237 0.392994 -0.680686 0.418488 -0.573830 0.314506 -0.783539 0.501134 0.263989 -0.746205 0.483471 0.264571 -0.613797 0.310603 0.297199 -0.00000 3.2301 -3.0608 -1.6056 4.7308 -73.7189 -71.7922 -86.8419 10.7992 -8.9934 7.3451 3.7321 5.6588 -9.3909 10.7992 -8.9934 7.3451 -14.4208 -59.3354 -18.5025 33.3464 -19.8110 -2.7561 13.7736 23.2507 -14.7400 9.8525 -2454.6071 -1172.2892 -690.9712 -62.3171 -170.8970 111.2549 86.7579 -54.8244 27.4998 -509.5638 -481.8480 -338.5064 21.7747 12.1489 42.0559 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-248 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF109 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0433074 RMSD=3.242e-09 Dipole=0.3909498,1.7973721,-0.284196 Quadrupole=3.3859273,-2.9659691,-0.4199582,4.6361445,9.8447392,-6.8872785 PG=C01[X(B1F3H18O9)] 0 -0.149369998 -2.0002531644 -0.3716427063 0 -1.1277506023 -2.824706024 -0.8594617465 0 -0.285752722 -1.8036821332 1.0235835545 0 1.1554910133 -2.4362801592 -0.6451525688 0 -0.2967198312 -0.6544928564 -1.072810875 0 -1.2106280258 -0.2597248518 -1.0366833395 0 0.4200936652 0.0698978366 -0.9040285985 0 -2.2454857062 1.6511675018 0.6442145068 0 -1.3452263264 2.3917491985 -3.4564768794 0 2.4065502017 -2.5770231803 2.2053951478 0 1.4170110013 1.1677003195 -0.7004600744 0 0.9998821525 2.0508655068 -0.6562638448 0 -2.6226814297 0.6011311935 -1.0316370328 0 -2.4872699429 1.2940348491 -1.7273993682 0 1.9331797421 1.0475017118 0.1231975812 0 -3.4324706527 0.1221134896 -1.2356491568 0 -1.8207595255 2.5656839841 -2.6385797865 0 -1.1907532799 3.0161307742 -2.0354378534 0 -1.693716281 2.2511188103 1.169429134 0 -1.1460369281 1.6703691602 1.7501961581 0 2.852376385 -2.0859232407 1.5072297506 0 2.3606294324 -2.3092041346 0.6961891596 0 -0.2008325334 3.4285766191 -0.594830249 0 -0.7809270944 3.0725264011 0.1501380825 0 0.0057950022 4.3455062799 -0.3897357353 0 2.6390446134 0.5678592127 1.7079921233 0 2.8015215262 -0.4114750662 1.6795501456 0 3.4432566751 0.9744658685 2.0447479307 0 -0.0969610048 0.545347712 2.5618079938 0 0.8559097591 0.6929931719 2.4399441139 0 -0.2510613844 -0.3331279984 2.181363387