Gaussian 16 GINC-CIBELES2-167 LAMSABHI Optimization acidity/ CONF2 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.034,-1.3907,-.6276;-2.3939,-1.2223,-.9348;-.8167,-1.0024,.7214;-.6756,-2.7299,-.7647;-.2144,-.5211,-1.478;-.5728,-.506,-2.3678;2.1105,2.1806,-.6458;.1325,2.4681,1.082;2.8206,-1.8521,-.4971;-.1747,2.1992,-.6944;-1.1463,2.3119,-.6758;2.6486,-.7413,-1.8676;2.8777,.1235,-1.4781;-.0825,1.2572,-.92;1.6792,-.7424,-1.84;.1701,2.502,2.0596;.8707,1.8868,2.2958;2.863,1.6412,-.3847;2.5374,1.1324,.3822;2.6916,-2.3481,.3424;1.8376,-2.7743,.225;-2.2936,1.245,2.2461;-2.0171,.3583,1.9957;-1.4514,1.7386,2.3217;-2.9328,1.9022,-.3681;-2.8379,1.7625,.5974;-2.9847,1.007,-.717;1.7946,-.0566,1.5967;2.2581,-.878,1.3297;.8837,-.2438,1.3383; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229291/Gau-19293.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229291/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas #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 acidity/ CONF2 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 11 19 19 19 16 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 3 5 5 5 7 8 8 9 9 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 30 6 14 15 18 10 16 12 20 11 14 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4043 1.4205 1.3932 1.4666 1.9615 0.9594 1.8685 1.9405 0.9621 1.8227 0.9789 1.7725 0.9836 0.9782 0.973 1.8585 0.9757 0.9698 1.8706 0.9618 1.8113 0.9763 1.8548 0.9617 1.8232 0.962 0.9791 1.8118 0.9801 0.9622 0.9802 0.9651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 6 14 12 8 8 11 10 9 9 13 12 8 8 17 7 7 13 9 9 21 23 23 24 11 11 26 19 19 29 20 1 1 1 1 1 1 3 5 5 5 5 5 5 9 10 10 10 11 12 12 12 13 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 29 3 4 5 4 5 5 30 6 14 15 14 15 15 20 11 14 14 25 13 15 15 18 17 24 24 13 19 19 21 29 29 24 26 26 26 27 27 29 30 30 28 108.8483 110.0509 110.0739 108.4723 107.6466 111.6639 122.4757 109.776 115.5042 125.8642 106.7574 101.1462 95.4733 164.4192 97.5799 110.6596 102.1256 158.8182 102.9455 94.2596 102.9615 161.9144 104.5359 95.4806 110.3057 107.6045 104.151 92.2362 103.6314 94.9794 102.2614 103.7419 96.4728 100.6371 95.8222 101.3609 103.2855 99.7576 109.0888 102.1773 159.3274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 10 5 5 18 16 22 3 10 5 5 18 16 22 3 8 14 15 19 24 26 30 8 14 15 19 24 26 30 16 10 12 28 22 25 28 16 10 12 28 22 25 28 3 18 7 5 1 1 8 3 18 7 5 1 1 8 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.7756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 189.9424 170.351 170.1774 167.3376 166.3526 191.5502 185.7951 177.3741 174.0944 175.2271 185.5025 186.0865 183.9808 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 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 15 15 1 1 6 6 14 14 11 11 14 14 20 20 12 12 8 14 10 10 9 15 12 12 8 8 17 17 7 7 13 13 9 21 23 23 24 24 19 30 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 9 9 9 9 10 10 11 11 12 12 13 13 16 16 16 16 18 18 18 18 20 20 22 22 22 22 28 28 3 3 3 5 5 5 5 5 5 5 5 5 28 28 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 12 12 20 20 11 11 25 25 13 13 18 18 22 22 22 22 28 28 28 28 29 29 25 25 25 25 29 29 30 30 30 6 14 15 6 14 15 6 14 15 19 29 8 11 8 11 8 11 9 13 9 13 9 13 17 24 17 24 13 15 21 29 25 25 26 27 18 18 7 19 23 26 23 26 29 30 29 30 28 28 11 27 11 27 20 20 -149.5773 90.6871 -30.2904 -39.4314 81.2989 -160.3231 -157.9336 -37.2033 81.1747 83.1114 -156.1583 -37.7803 43.9333 -58.2447 47.7822 -53.3037 167.8465 66.7606 -88.286 170.6281 -13.2573 -116.5547 -141.0728 115.6298 110.9558 7.6583 143.108 32.2531 38.3917 -72.4632 72.4707 -31.8827 60.1756 -43.7395 -75.4842 37.6346 58.3893 -46.4494 -59.0384 38.4953 -73.8079 31.8014 73.3536 -23.8544 -32.5078 -129.7158 139.669 34.447 32.5772 -72.6448 53.4808 -51.6501 -83.3506 18.0112 20.9229 122.2847 -74.7668 37.3554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 401 A 388 A 604 401 1074.2596215350 30 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= 388 RedAO= T EigKep= 1.95D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 22 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00279 0.00446 0.00577 0.00645 0.00707 0.00854 0.00970 0.01279 0.01413 0.01577 0.01700 0.01914 0.02050 0.02571 0.02870 0.02893 0.03393 0.03736 0.03903 0.04148 0.04394 0.04501 0.04867 0.04940 0.05220 0.05408 0.05609 0.05773 0.05929 0.05934 0.06012 0.06165 0.06341 0.06573 0.06636 0.06928 0.07155 0.07266 0.07573 0.07693 0.08139 0.08439 0.08481 0.08857 0.08978 0.09488 0.09689 0.09925 0.10248 0.10280 0.11629 0.13128 0.15417 0.16078 0.17069 0.18097 0.18290 0.19192 0.20787 0.28676 0.38735 0.40867 0.43708 0.45047 0.47036 0.48720 0.48831 0.49756 0.50791 0.51324 0.51499 0.51579 0.52054 0.52985 0.54391 0.54661 0.55024 0.55176 0.55409 0.55618 0.58245 0.59617 1.31321 -2.83708799e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.67376 2.71466 2.65876 2.76508 3.43924 1.81671 3.48319 3.55097 1.82779 3.50992 1.85199 3.47993 1.85557 1.84936 1.84834 3.62616 1.84628 1.84211 3.60182 1.82749 3.51143 1.85005 3.52631 1.82909 3.57566 1.82861 1.85161 3.50521 1.85404 1.82872 1.85200 1.83647 1.89411 1.93488 1.91738 1.88065 1.88409 1.95082 2.15922 1.91242 1.95282 2.14680 1.90640 1.85278 1.67237 2.82712 1.72799 1.95274 1.76723 2.70307 1.86296 1.61215 1.78809 2.77806 1.81695 1.67394 1.95317 1.93097 1.81319 1.61863 1.80541 1.66205 1.82463 1.79182 1.62480 1.80750 1.67293 1.82397 1.80011 1.79322 1.88511 1.76820 2.68184 2.99296 3.32234 2.98549 2.95899 2.85994 2.85089 3.26696 3.24310 3.12701 3.01911 3.07830 3.23029 3.25452 3.24592 -2.82997 1.35697 -0.75267 -0.55928 1.55783 -2.75259 -2.62173 -0.50462 1.46815 1.59621 -2.56986 -0.59709 0.93541 -0.90233 0.74597 -1.03558 2.82777 1.04621 -1.53340 2.96824 -0.11536 -1.97975 -2.38646 2.03233 1.94847 0.08408 2.50589 0.54125 0.68102 -1.28362 1.22884 -0.58201 1.02231 -0.83347 -1.38545 0.61474 1.16780 -0.66865 -1.03055 0.65109 -1.20223 0.64695 1.26101 -0.37388 -0.57878 -2.21366 2.45345 0.61967 0.52683 -1.30694 1.09153 -0.74737 -1.47298 0.35001 0.31590 2.13889 -1.36002 0.58816 -0.00000 -0.00003 0.00002 -0.00008 0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 0.00002 -0.00000 0.00003 -0.00003 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00004 -0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00006 -0.00005 0.00001 0.00001 0.00010 -0.00002 -0.00006 -0.00008 0.00003 0.00032 -0.00001 -0.00043 0.00005 0.00002 0.00001 0.00043 0.00006 -0.00000 -0.00083 0.00002 -0.00029 -0.00001 0.00048 0.00004 0.00031 0.00000 0.00004 -0.00052 0.00005 0.00002 0.00003 -0.00003 0.00006 0.00012 0.00004 -0.00002 -0.00012 -0.00008 0.00037 0.00043 0.00033 -0.00047 -0.00088 -0.00011 0.00055 -0.00014 0.00015 -0.00018 -0.00006 -0.00059 -0.00030 -0.00010 0.00008 0.00043 -0.00003 0.00003 -0.00034 -0.00063 -0.00003 0.00013 -0.00003 -0.00025 -0.00015 0.00004 0.00073 -0.00012 0.00012 0.00032 -0.00011 0.00005 0.00035 0.00001 -0.00046 -0.00045 -0.00044 -0.00068 -0.00059 0.00058 -0.00056 -0.00018 0.00001 -0.00011 0.00050 0.00002 0.00004 -0.00025 0.00042 0.00029 0.00013 0.00031 0.00001 -0.00059 0.00014 -0.00002 -0.00061 0.00011 0.00014 -0.00046 0.00027 -0.00060 -0.00067 0.00023 -0.00001 0.00050 0.00026 0.00031 0.00007 -0.00066 -0.00038 -0.00094 -0.00067 -0.00008 0.00019 -0.00009 0.00034 -0.00001 0.00042 0.00266 0.00264 -0.00323 -0.00300 0.00028 0.00012 0.00008 0.00010 -0.00021 -0.00036 0.00054 0.00046 0.00091 0.00012 0.00090 0.00011 -0.00044 -0.00051 0.00023 0.00016 0.00021 0.00034 -0.00072 -0.00038 -0.00057 -0.00023 0.00013 0.00052 0.00001 -0.00004 0.00004 -0.00015 0.00050 0.00001 -0.00017 0.00027 -0.00002 0.00009 -0.00003 -0.00014 -0.00001 -0.00000 0.00001 -0.00023 -0.00003 -0.00000 0.00015 -0.00003 0.00007 0.00001 -0.00019 -0.00000 -0.00016 -0.00002 -0.00003 0.00002 0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00006 0.00003 -0.00008 0.00005 0.00005 0.00000 -0.00016 0.00002 0.00006 -0.00002 0.00001 0.00012 0.00012 -0.00008 0.00003 0.00014 -0.00009 -0.00008 -0.00013 -0.00005 0.00020 0.00006 0.00007 -0.00002 0.00008 0.00003 -0.00001 0.00001 -0.00007 -0.00003 -0.00001 0.00007 -0.00011 -0.00001 -0.00006 -0.00000 0.00003 0.00002 0.00006 0.00003 0.00021 -0.00008 -0.00015 -0.00008 -0.00036 0.00064 0.00024 0.00017 0.00021 0.00002 -0.00001 -0.00019 0.00012 0.00005 0.00027 0.00039 0.00034 -0.00006 -0.00018 0.00004 -0.00012 -0.00024 -0.00002 -0.00008 -0.00021 0.00002 -0.00016 -0.00017 0.00021 0.00022 0.00002 0.00004 0.00008 0.00010 -0.00011 -0.00001 0.00002 0.00012 0.00001 0.00011 0.00014 0.00012 0.00002 -0.00001 -0.00001 0.00009 -0.00027 -0.00022 -0.00022 -0.00018 -0.00027 -0.00025 0.00035 0.00017 -0.00022 -0.00018 -0.00009 -0.00012 -0.00014 -0.00018 0.00006 -0.00001 -0.00001 -0.00008 0.00008 0.00009 0.00036 0.00030 0.00040 0.00034 -0.00010 -0.00005 -0.00004 -0.00009 0.00005 -0.00013 0.00060 -0.00001 -0.00023 0.00019 0.00001 0.00041 -0.00004 -0.00056 0.00004 0.00002 0.00002 0.00020 0.00003 -0.00000 -0.00068 -0.00001 -0.00022 0.00000 0.00029 0.00003 0.00015 -0.00002 0.00002 -0.00050 0.00007 0.00001 0.00005 -0.00005 0.00007 0.00006 0.00007 -0.00010 -0.00008 -0.00003 0.00037 0.00027 0.00035 -0.00040 -0.00090 -0.00010 0.00067 -0.00002 0.00007 -0.00015 0.00008 -0.00068 -0.00039 -0.00023 0.00003 0.00063 0.00003 0.00010 -0.00036 -0.00055 0.00000 0.00012 -0.00001 -0.00033 -0.00018 0.00003 0.00080 -0.00023 0.00011 0.00026 -0.00011 0.00008 0.00037 0.00007 -0.00043 -0.00024 -0.00052 -0.00082 -0.00067 0.00022 0.00008 0.00006 0.00017 0.00010 0.00052 0.00001 -0.00015 -0.00012 0.00047 0.00057 0.00051 0.00065 -0.00005 -0.00077 0.00018 -0.00013 -0.00085 0.00009 0.00006 -0.00066 0.00028 -0.00076 -0.00084 0.00044 0.00021 0.00052 0.00029 0.00039 0.00017 -0.00076 -0.00039 -0.00093 -0.00055 -0.00008 0.00030 0.00006 0.00046 0.00001 0.00041 0.00265 0.00273 -0.00350 -0.00323 0.00006 -0.00005 -0.00019 -0.00015 0.00014 -0.00019 0.00032 0.00028 0.00082 -0.00000 0.00076 -0.00006 -0.00038 -0.00051 0.00022 0.00009 0.00029 0.00043 -0.00037 -0.00008 -0.00018 0.00011 0.00003 0.00047 2.67372 2.71458 2.65881 2.76495 3.43984 1.81670 3.48296 3.55116 1.82780 3.51033 1.85195 3.47937 1.85562 1.84938 1.84836 3.62635 1.84630 1.84211 3.60114 1.82748 3.51121 1.85005 3.52660 1.82912 3.57581 1.82859 1.85163 3.50470 1.85411 1.82872 1.85205 1.83641 1.89418 1.93494 1.91745 1.88055 1.88401 1.95079 2.15959 1.91269 1.95317 2.14640 1.90550 1.85268 1.67304 2.82710 1.72806 1.95259 1.76731 2.70239 1.86257 1.61192 1.78812 2.77869 1.81698 1.67404 1.95281 1.93042 1.81319 1.61875 1.80540 1.66173 1.82446 1.79184 1.62559 1.80728 1.67304 1.82423 1.80000 1.79330 1.88549 1.76826 2.68141 2.99272 3.32182 2.98466 2.95832 2.86016 2.85097 3.26701 3.24328 3.12711 3.01963 3.07831 3.23014 3.25439 3.24639 -2.82940 1.35748 -0.75202 -0.55934 1.55705 -2.75241 -2.62186 -0.50547 1.46825 1.59627 -2.57053 -0.59681 0.93466 -0.90317 0.74641 -1.03537 2.82829 1.04651 -1.53301 2.96840 -0.11612 -1.98014 -2.38739 2.03178 1.94839 0.08437 2.50595 0.54170 0.68103 -1.28321 1.23149 -0.57928 1.01881 -0.83670 -1.38538 0.61469 1.16762 -0.66880 -1.03041 0.65090 -1.20191 0.64723 1.26183 -0.37388 -0.57802 -2.21372 2.45307 0.61916 0.52706 -1.30685 1.09182 -0.74694 -1.47335 0.34993 0.31573 2.13900 -1.35999 0.58863 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000013 0.001452 0.000444 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.394934e-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 1 1 1 1 3 5 5 5 7 8 8 9 9 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 30 6 14 15 18 10 16 12 20 11 14 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4149 1.4365 1.407 1.4632 1.82 0.9614 1.8432 1.8791 0.9672 1.8574 0.98 1.8415 0.9819 0.9786 0.9781 1.9189 0.977 0.9748 1.906 0.9671 1.8582 0.979 1.866 0.9679 1.8922 0.9677 0.9798 1.8549 0.9811 0.9677 0.98 0.9718 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 1 1 6 6 14 12 8 8 11 10 9 9 13 12 8 8 17 7 7 13 9 9 21 23 23 24 11 11 26 19 19 29 20 1 1 1 1 1 1 3 5 5 5 5 5 5 9 10 10 10 11 12 12 12 13 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 29 3 4 5 4 5 5 30 6 14 15 14 15 15 20 11 14 14 25 13 15 15 18 17 24 24 13 19 19 21 29 29 24 26 26 26 27 27 29 30 30 28 108.5245 110.8602 109.8576 107.7532 107.9502 111.7739 123.714 109.5736 111.8883 123.0025 109.2285 106.1564 95.8199 161.982 99.0064 111.8837 101.2551 154.8745 106.7396 92.3694 102.4498 159.171 104.1036 95.9095 111.9085 110.6363 103.888 92.7404 103.4424 95.2285 104.5438 102.6636 93.0939 103.5624 95.8516 104.506 103.1389 102.7438 108.0091 101.3103 153.6583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 10 5 5 18 16 22 3 10 5 5 18 16 22 8 14 15 19 24 26 30 8 14 15 19 24 26 16 10 12 28 22 25 28 16 10 12 28 22 25 3 18 7 5 1 1 8 3 18 7 5 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 190.356 171.0559 169.5374 163.8627 163.344 187.1828 185.816 179.1645 172.982 176.3737 185.0819 186.47 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 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 15 15 1 1 6 6 14 14 11 11 14 14 20 20 12 12 8 14 10 10 9 15 12 12 8 8 17 17 7 7 13 13 9 21 23 23 24 24 19 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 9 9 9 9 10 10 11 11 12 12 13 13 16 16 16 16 18 18 18 18 20 20 22 22 22 22 28 3 3 3 5 5 5 5 5 5 5 5 5 28 28 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 12 12 20 20 11 11 25 25 13 13 18 18 22 22 22 22 28 28 28 28 29 29 25 25 25 25 29 30 30 30 6 14 15 6 14 15 6 14 15 19 29 8 11 8 11 8 11 9 13 9 13 9 13 17 24 17 24 13 15 21 29 25 25 26 27 18 18 7 19 23 26 23 26 29 30 29 30 28 28 11 27 11 27 20 -162.1454 77.7485 -43.1248 -32.0446 89.2569 -157.7117 -150.214 -28.9125 84.1189 91.4562 -147.2423 -34.2109 53.5953 -51.6996 42.7408 -59.3345 162.019 59.9437 -87.8572 170.0675 -6.6096 -113.4314 -136.7343 116.4439 111.6389 4.8172 143.577 31.0113 39.0198 -73.546 70.4075 -33.3469 58.5742 -47.7544 -79.3803 35.2221 66.9102 -38.3109 -59.0459 37.3047 -68.8827 37.0675 72.2504 -21.4215 -33.1615 -126.8334 140.5721 35.5046 30.1852 -74.8822 62.5401 -42.8214 -84.3956 20.0539 18.0999 122.5495 -77.9234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0344700479 0 0 0 0 0 0 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;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.034,-1.3907,-.6276;-2.3939,-1.2223,-.9348;-.8167,-1.0024,.7214;-.6756,-2.7299,-.7647;-.2144,-.5211,-1.478;-.5728,-.506,-2.3678;2.1105,2.1806,-.6458;.1325,2.4681,1.082;2.8206,-1.8521,-.4971;-.1748,2.1992,-.6944;-1.1463,2.3119,-.6758;2.6486,-.7413,-1.8676;2.8777,.1235,-1.4781;-.0825,1.2572,-.92;1.6792,-.7424,-1.84;.1701,2.502,2.0596;.8707,1.8868,2.2958;2.863,1.6412,-.3847;2.5374,1.1324,.3822;2.6916,-2.3481,.3424;1.8376,-2.7743,.225;-2.2936,1.245,2.2461;-2.0171,.3583,1.9957;-1.4514,1.7386,2.3217;-2.9328,1.9022,-.3681;-2.8379,1.7625,.5973;-2.9847,1.007,-.717;1.7946,-.0566,1.5967;2.2581,-.878,1.3297;.8837,-.2438,1.3383; 0.000000 1.404310 0.000000 1.420483 2.297553 0.000000 1.393153 2.292268 2.283133 0.000000 1.466640 2.353077 2.330646 2.366535 0.000000 2.005924 2.425492 3.138374 2.743479 0.959430 0.000000 4.758335 5.652634 4.535382 5.647087 3.660124 4.169259 0.000000 4.378776 4.906051 3.616043 5.575216 3.950870 4.609130 2.642060 0.000000 3.884239 5.270539 3.928977 3.614567 3.456078 4.102002 4.097480 5.327644 0.000000 3.691897 4.085231 3.559111 4.955051 2.831230 3.205777 2.285818 1.822723 5.042268 0.000000 3.704574 3.756868 3.611844 5.064532 3.088339 3.336506 3.259514 2.179347 5.753843 0.978191 0.000000 3.939612 5.150535 4.333572 4.027564 2.897734 3.268475 3.212450 5.033022 1.772483 4.242009 5.014329 0.000000 4.279820 5.467673 4.444580 4.612646 3.158507 3.618487 2.347993 4.425775 2.206486 3.773647 4.650271 0.975713 0.000000 2.828800 3.389780 2.887805 4.034025 1.868473 2.333542 2.395194 2.349597 4.274906 0.973035 1.517736 3.514412 3.218636 0.000000 3.041622 4.199961 3.585842 3.263698 1.940522 2.325070 3.186818 4.608437 2.082674 3.660978 4.320565 0.969788 1.522162 2.819306 0.000000 4.880983 5.423199 3.878892 6.005433 4.669240 5.403911 3.344844 0.978919 5.702683 2.791986 3.041615 5.664388 5.050154 3.239070 5.292507 0.000000 4.787056 5.546248 3.697828 5.750813 4.606164 5.436753 3.205676 1.534935 5.057852 3.183022 3.616494 5.234644 4.623779 3.412665 4.966978 0.961828 0.000000 4.943431 6.011403 4.664005 5.636715 3.916744 4.510826 0.962051 3.207964 3.495351 3.104117 4.075425 2.814411 1.870558 3.018306 3.033215 3.737386 3.348856 0.000000 4.487798 5.621091 3.990352 5.153291 3.710350 4.463217 1.529017 2.838521 3.124264 3.106921 4.009970 2.930006 2.143503 2.928365 3.031441 3.208361 2.647361 0.976274 0.000000 3.967059 5.362925 3.776643 3.565031 3.885430 4.625500 4.671581 5.503802 0.983615 5.474431 6.122222 2.732754 3.075336 4.721016 2.892466 5.729783 5.006560 4.058618 3.484170 0.000000 3.299584 4.653949 3.229790 2.701374 3.491091 4.204534 5.038281 5.578971 1.529110 5.443455 5.965268 3.028194 3.518471 4.609917 2.901408 5.829767 5.191260 4.573825 3.972051 0.961675 0.000000 4.097772 4.026902 3.091390 5.242420 4.616426 5.226445 5.351147 2.955884 6.578161 3.747897 3.315460 6.730046 6.470690 3.861805 6.035668 2.772129 3.229147 5.802536 5.179315 6.433237 6.107900 0.000000 3.302566 3.350818 2.217207 4.353869 4.011171 4.676877 5.228316 3.147543 5.873893 3.744307 3.422246 6.156507 6.006741 3.612755 5.439339 3.063250 3.281153 5.579231 4.893441 5.677080 5.273210 0.962015 0.000000 4.320277 4.501076 3.236796 5.485917 4.590639 5.272709 4.657112 2.139585 6.252114 3.307358 3.066993 6.364764 5.982318 3.551636 5.768504 1.811311 2.327043 5.094009 4.476569 6.146812 5.964912 0.979075 1.526941 0.000000 3.809954 3.220866 3.755180 5.168060 3.807095 3.920173 5.058546 3.437890 6.871129 2.793082 1.858526 6.355183 6.177156 2.973977 5.516396 3.985148 4.643597 5.801706 5.574783 7.085443 6.706558 2.770324 2.968123 3.075042 0.000000 3.833693 3.384330 3.427139 5.168443 4.050284 4.366805 5.119237 3.091299 6.803058 2.991914 2.187295 6.515113 6.297750 3.185871 5.711332 3.425368 4.080929 5.786177 5.416363 6.894744 6.525460 1.811804 2.145013 2.212713 0.980092 0.000000 3.092310 2.316540 3.287395 4.393096 3.254117 3.291200 5.229103 3.884392 6.474917 3.052524 2.254862 6.009588 5.977282 2.920060 5.106270 4.460668 4.971450 5.891435 5.631868 6.678329 6.200055 3.051940 2.952259 3.481311 0.962170 1.523078 0.000000 3.837655 5.030920 2.911971 4.338673 3.702021 4.639327 3.183368 3.066201 2.942854 3.770418 4.407081 3.633067 3.264914 3.403422 3.506295 3.065934 2.262577 2.819586 1.854849 2.761983 3.044527 4.339256 3.854865 3.779564 5.481330 5.076183 5.415351 0.000000 3.864180 5.185348 3.136942 4.052525 3.758170 4.671654 3.644120 3.971878 2.145401 4.414201 5.078105 3.223984 3.044776 3.885746 3.225013 4.039420 3.240702 3.106664 2.239963 1.823167 2.234606 5.105377 4.499894 4.646638 6.128402 5.786012 5.935469 0.980164 0.000000 2.976155 4.106938 1.961520 3.610357 3.035478 3.990672 3.364469 2.825681 3.115599 3.349722 3.835217 3.693268 3.470305 2.878660 3.314064 2.927304 2.335916 3.231074 2.354324 2.947597 2.924526 3.624339 3.034646 3.217112 4.699206 4.292385 4.555602 0.965132 1.513701 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0831,1.8885,-.0136;-1.2504,2.5811,.3468;-.3897,.9916,-1.0715;.8851,2.7847,-.4613;.3994,1.0915,1.1192;.2905,1.5863,1.934;.9149,-2.5125,1.4954;-1.3004,-2.3169,.0689;3.3874,.1784,-.3581;-1.029,-1.3119,1.5652;-1.9137,-.8965,1.6039;3.0306,-.0992,1.3558;2.7288,-1.0269,1.3688;-.4546,-.5516,1.3685;2.1992,.3998,1.338;-1.508,-2.7128,-.8019;-.6752,-2.6892,-1.2825;1.7505,-2.5835,1.0239;1.5377,-2.2944,.1161;3.3194,.3286,-1.3278;2.82,1.1475,-1.3958;-3.056,-.5171,-1.4854;-2.3451,.1129,-1.6375;-2.5889,-1.3669,-1.3507;-3.3124,.2461,1.1654;-3.3865,-.0414,.2313;-2.8547,1.09,1.1013;1.188,-1.4212,-1.4826;2.0312,-.9338,-1.5935;.5596,-.7067,-1.3211; 0.5220577 0.4235816 0.3205207 -24.53511 -24.52540 -24.51856 -19.01880 -19.01834 -19.01812 -19.01714 -19.01640 -19.01375 -19.01364 -19.01339 -19.00815 -6.73721 -1.08520 -1.04277 -1.03519 -0.92330 -0.91887 -0.91039 -0.90834 -0.90660 -0.90425 -0.89988 -0.89253 -0.88949 -0.46519 -0.43866 -0.43295 -0.42769 -0.42413 -0.42260 -0.42133 -0.41785 -0.41730 -0.41005 -0.38610 -0.38500 -0.33435 -0.32166 -0.31202 -0.30733 -0.30102 -0.29934 -0.29634 -0.29279 -0.28903 -0.28552 -0.28456 -0.27052 -0.26916 -0.25245 -0.24459 -0.22191 -0.21996 -0.21476 -0.21407 -0.21237 -0.21156 -0.21011 -0.20381 -0.20252 0.08713 0.11565 0.12126 0.12813 0.15905 0.16672 0.17634 0.17886 0.19157 0.21569 0.21862 0.22093 0.22410 0.22706 0.23179 0.23824 0.24289 0.25655 0.26474 0.26627 0.27121 0.27279 0.27846 0.28890 0.29581 0.30112 0.30351 0.30487 0.31155 0.31366 0.31989 0.32656 0.32784 0.33736 0.34669 0.35120 0.35533 0.35745 0.35918 0.36168 0.36703 0.36989 0.37393 0.37986 0.38051 0.38686 0.39036 0.39442 0.39847 0.39972 0.41362 0.42021 0.42994 0.44498 0.46058 0.46262 0.47340 0.48819 0.50102 0.51598 0.51946 0.52852 0.53576 0.54683 0.55392 0.56057 0.56926 0.57809 0.59299 0.61203 0.62369 0.62918 0.64060 0.64454 0.64755 0.65317 0.66544 0.67006 0.68298 0.69395 0.70282 0.70447 0.70901 0.73189 0.74004 0.75089 0.75411 0.76245 0.76629 0.77443 0.78755 0.80179 0.81134 0.88757 1.04384 1.06047 1.06784 1.07045 1.07688 1.08481 1.08849 1.09674 1.09906 1.10295 1.11491 1.11904 1.12682 1.13270 1.14271 1.16148 1.16380 1.18200 1.18430 1.19337 1.19830 1.20132 1.21374 1.22424 1.22943 1.24931 1.26719 1.28300 1.30611 1.34629 1.35981 1.36243 1.37995 1.39145 1.39206 1.39830 1.41333 1.42307 1.43624 1.44603 1.45547 1.46071 1.46746 1.48149 1.49051 1.49624 1.50446 1.51081 1.51966 1.52841 1.54002 1.54528 1.55613 1.57115 1.57350 1.58447 1.59177 1.59678 1.62274 1.62542 1.64057 1.64271 1.65816 1.66657 1.67633 1.70990 1.71266 1.72222 1.73665 1.74304 1.75045 1.78192 1.78701 1.79961 1.81676 1.82964 1.85203 1.85605 1.87200 1.88194 1.88949 1.92483 1.93731 1.96274 2.09839 2.14035 2.15958 2.17418 2.18719 2.21497 2.23071 2.28044 2.28790 2.30596 2.33948 2.35402 2.38742 2.38811 2.41433 2.44656 2.44873 2.45956 2.47226 2.48967 2.51545 2.55164 2.56661 2.70815 2.71647 2.73818 2.74573 2.76800 2.77910 2.79472 2.80343 2.81045 2.84786 2.85530 2.87207 2.88559 2.89268 2.90870 2.95352 2.96838 3.16722 3.19362 3.19595 3.21117 3.21704 3.22239 3.23050 3.23468 3.24166 3.24863 3.25145 3.25399 3.25913 3.26939 3.27485 3.28907 3.32524 3.32781 3.34148 3.42709 3.44815 3.45355 3.45505 3.46143 3.47839 3.48410 3.51038 3.63360 3.79367 3.80397 3.80632 3.83079 3.85028 3.85558 3.86172 3.88092 3.90297 3.92387 3.92772 3.94079 3.95575 3.96402 4.00022 4.00375 4.01421 4.01856 4.02764 4.02828 4.03327 4.05961 4.08426 4.08885 4.10203 4.11388 4.22097 4.36127 4.37510 4.48687 4.77366 4.77984 5.11379 5.11927 5.12851 5.13298 5.14859 5.15848 5.18829 5.21507 5.26598 5.43308 5.46767 5.47744 5.50788 5.52287 5.55502 5.57527 5.57613 5.61414 5.67816 5.75005 5.76124 5.77721 5.78555 5.80359 5.82268 5.83965 5.87473 6.44372 6.45901 6.46293 6.53845 6.55233 6.56912 6.61088 6.72196 6.76264 14.69140 50.00217 50.00761 50.01825 50.01992 50.02771 50.04889 50.05520 50.07104 50.07907 66.95565 66.96732 66.97502 1-A. 0.0802 1.0352 1.0637 1.4864 -131.7434 -112.2826 -94.5174 -0.2813 -1.1878 3.5224 -18.8956 0.5652 18.3304 -0.2813 -1.1878 3.5224 -2.2162 22.9291 4.5718 0.3630 20.5703 -2.8996 -1.2335 22.5051 4.4625 10.5233 -2831.9709 -1809.2057 -774.1910 -21.6522 -1.5696 5.1531 22.1061 -1.8214 10.5615 -675.3418 -648.7704 -369.1575 -15.0097 -25.9652 -3.3615 0 0 0 0 0 0 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;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9324,-1.288,-.596;-2.3113,-1.2347,-.9085;-.7417,-.7469,.721;-.4723,-2.6175,-.5843;-.1771,-.4605,-1.5373;-.6118,-.4695,-2.3947;2.0292,2.2269,-.6563;.188,2.435,1.1414;2.6737,-1.937,-.4835;-.1165,2.2149,-.6776;-1.0893,2.3209,-.684;2.6284,-.7444,-1.8859;2.8744,.1281,-1.5214;-.0244,1.2807,-.9522;1.6543,-.7087,-1.877;.2172,2.4374,2.121;.9286,1.819,2.3371;2.799,1.6876,-.4281;2.5064,1.1805,.3566;2.4488,-2.412,.346;1.5488,-2.7302,.1861;-2.2833,1.1601,2.2367;-1.9509,.3025,1.936;-1.4605,1.6766,2.3644;-2.9017,1.7411,-.4368;-2.8457,1.6506,.5385;-2.9065,.8231,-.743;1.787,.0015,1.6114;2.222,-.847,1.385;.867,-.1824,1.3579; 0.000000 1.414894 0.000000 1.436537 2.314538 0.000000 1.406953 2.323612 2.296893 0.000000 1.463217 2.355721 2.345263 2.376517 0.000000 2.001937 2.383746 3.130636 2.812634 0.961364 0.000000 4.596585 5.557520 4.291557 5.452594 3.586912 4.155385 0.000000 4.258420 4.890332 3.341398 5.379752 3.961378 4.645360 2.581694 0.000000 3.665744 5.052134 3.812050 3.220338 3.378979 4.074447 4.217005 5.285173 0.000000 3.597576 4.095198 3.334486 4.846416 2.810831 3.224868 2.145777 1.857370 5.006097 0.000000 3.613332 3.766425 3.392012 4.977798 3.049012 3.307636 3.120040 2.230842 5.685952 0.978638 0.000000 3.825993 5.059256 4.260608 3.849277 2.841283 3.291441 3.270975 5.022782 1.841500 4.213269 4.966059 0.000000 4.165707 5.396700 4.343915 4.429090 3.107808 3.643309 2.422357 4.430495 2.319927 3.743303 4.606615 0.977007 0.000000 2.747613 3.399892 2.724879 3.941074 1.843223 2.342833 2.280325 2.400158 4.225259 0.978102 1.512635 3.465510 3.171033 0.000000 2.944008 4.115865 3.534310 3.136371 1.879092 2.336783 3.201320 4.598229 2.118912 3.622411 4.257837 0.974803 1.521651 2.762406 0.000000 4.752084 5.390376 3.608198 5.774649 4.683644 5.434026 3.322809 0.980030 5.652702 2.827169 3.096558 5.656209 5.065661 3.292583 5.286537 0.000000 4.660451 5.509677 3.461987 5.493634 4.629202 5.477195 3.215272 1.535438 5.010822 3.215132 3.667549 5.224321 4.640391 3.466627 4.967349 0.967067 0.000000 4.775454 5.906389 4.447802 5.409191 3.834250 4.489284 0.967223 3.136807 3.627136 2.973234 3.947845 2.840482 1.906002 2.900255 3.025172 3.704879 3.340974 0.000000 4.338923 5.535738 3.794423 4.917640 3.671640 4.473850 1.532491 2.750438 3.233028 3.003159 3.913138 2.957796 2.183969 2.850943 3.046993 3.151773 2.611452 0.979002 0.000000 3.685557 5.061475 3.618369 3.072546 3.774963 4.544472 4.764475 5.407178 0.981928 5.388595 5.998315 2.791844 3.181239 4.630139 2.911029 5.625660 4.917047 4.186714 3.593035 0.000000 2.974529 4.281916 3.076655 2.165861 3.331658 4.054555 5.051039 5.426164 1.530661 5.288951 5.764543 3.066273 3.583640 4.456202 2.890289 5.676365 5.070170 4.632153 4.029867 0.967913 0.000000 3.980225 3.953275 2.882787 5.050552 4.615742 5.186379 5.301398 2.988657 6.446925 3.781620 3.362044 6.689323 6.464527 3.909778 5.993272 2.810238 3.280347 5.762736 5.145561 6.223163 5.833004 0.000000 3.158786 3.253337 2.009877 4.130933 3.973883 4.598174 5.124828 3.123032 5.679412 3.721942 3.417631 6.055746 5.938616 3.606913 5.344007 3.048384 3.279060 5.483484 4.809687 5.408718 4.950449 0.967658 0.000000 4.222754 4.462258 3.015085 5.301975 4.630042 5.289079 4.648146 2.188203 6.185468 3.368926 3.137742 6.375336 6.024016 3.635803 5.777633 1.858169 2.393534 5.093298 4.473718 6.006156 5.763736 0.979830 1.520574 0.000000 3.616489 3.070291 3.492311 4.992145 3.671763 3.736773 4.959647 3.538158 6.679524 2.835532 1.918881 6.233759 6.094438 2.959205 5.369651 4.093295 4.729923 5.700979 5.494724 6.818335 6.339360 2.804910 2.933185 3.150849 0.000000 3.685495 3.271772 3.194954 5.011010 3.985828 4.253008 5.052105 3.190877 6.661709 3.040702 2.242448 6.448153 6.267416 3.212288 5.625877 3.536175 4.184305 5.726937 5.375776 6.676326 6.215008 1.854876 2.137914 2.291951 0.981116 0.000000 2.894026 2.148573 3.048683 4.217634 3.118990 3.108713 5.132131 3.965448 6.230890 3.118586 2.355595 5.864979 5.874328 2.925698 4.942978 4.534973 5.018646 5.779159 5.535017 6.350693 5.773954 3.062753 2.891544 3.532011 0.967715 1.526663 0.000000 3.732359 4.967347 2.783371 4.096938 3.739666 4.693042 3.186407 2.949498 2.988678 3.709667 4.349894 3.673524 3.318505 3.389604 3.562394 2.942404 2.137026 2.833090 1.866044 2.804350 3.090362 4.277961 3.764046 3.730900 5.404233 5.033116 5.314809 0.000000 3.750878 5.095255 3.038818 3.777856 3.800611 4.739095 3.694975 3.868864 2.209765 4.370130 5.028050 3.297577 3.134213 3.877618 3.313891 3.917725 3.112420 3.169284 2.291161 1.892155 2.331723 5.005185 4.363287 4.570461 6.022477 5.712787 5.798216 0.980036 0.000000 2.877190 4.043049 1.819970 3.390592 3.090273 4.043705 3.348472 2.712654 3.119842 3.295084 3.776663 3.733693 3.523697 2.876113 3.370696 2.804973 2.228921 3.227878 2.355391 2.915043 2.886058 3.535397 2.917181 3.144247 4.596146 4.220818 4.434467 0.971816 1.509462 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0285,1.7702,-.0015;-1.137,2.5834,.3329;-.4565,.785,-.9555;.9902,2.5335,-.6008;.4493,1.067,1.1894;.3025,1.6134,1.9666;.8049,-2.4871,1.5183;-1.2965,-2.295,.0308;3.2903,.2838,-.4637;-.9914,-1.3149,1.5788;-1.8598,-.8697,1.6519;3.0353,-.1029,1.3186;2.735,-1.0314,1.365;-.3994,-.5533,1.4174;2.1956,.3913,1.3473;-1.5189,-2.6616,-.8504;-.6789,-2.6495,-1.3295;1.6533,-2.5711,1.0615;1.4517,-2.306,.1408;3.1193,.4721,-1.4121;2.553,1.2567,-1.3872;-3.045,-.381,-1.4561;-2.2805,.202,-1.566;-2.6303,-1.2639,-1.3641;-3.172,.4609,1.2164;-3.3264,.1524,.298;-2.6614,1.2736,1.0925;1.0931,-1.4654,-1.4861;1.921,-.971,-1.6611;.4695,-.7392,-1.318; 0.5390939 0.4391462 0.3394559 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 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= 388 RedAO= T EigKep= 1.91D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 3.15685798e-02 4.07260629e-01 4.18483612e-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 5 9 9 9 8 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 0.001874498 0.001431762 -0.001947421 -0.008369212 0.003415075 -0.002282396 0.003203044 0.005781994 0.008511021 0.003855588 -0.007866584 -0.000916682 0.004502375 0.003311951 -0.000134607 -0.001431912 -0.000476782 -0.001646578 -0.003794641 0.002979529 -0.000858233 0.001002344 0.000024709 -0.003002706 0.000654629 -0.000190026 -0.002202812 0.003612753 0.003422646 0.002207275 -0.002024337 0.000654094 -0.000906106 0.003098989 -0.001950774 -0.000648159 0.000860052 0.002613779 -0.000195154 -0.000169198 -0.004950472 -0.001934027 -0.005473939 0.000269205 0.000155352 -0.002760560 0.001796831 0.001788735 0.003779118 -0.002783985 0.000876072 0.003302917 -0.001098676 -0.001813983 -0.001285495 -0.001012024 0.003063389 0.002029000 0.000483644 0.002506110 -0.003479947 -0.002771225 -0.000573490 -0.003180677 0.002568623 0.000256940 0.001988717 -0.005243955 -0.001370158 0.001955708 0.000676330 0.001324405 0.000792171 0.003638827 -0.001279356 -0.001161199 -0.000276845 0.002398011 -0.000776303 -0.005202674 -0.001937347 0.002131588 0.004737022 0.000958250 0.001042779 -0.001760606 0.000668878 -0.005778849 -0.002221394 -0.001065222 0.008511021 0.002901474 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.50066407802 -1012.50066500708 -0.000000929056 -1012.50066499862 0.000000008454 -1012.50066502249 -0.000000023869 -1012.50066502274 -0.000000000249 -1012.50066502272 0.000000000025 -1012.50066502 6 1.009391243814e+03 -4.597026348305e+03 1.485017513564e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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) PT18432.500S Tue Aug 1 18:30:46 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O 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 0.992429 -0.429911 -0.488950 -0.397443 -0.875148 0.279903 0.305090 0.350800 0.379118 -0.821379 0.409858 -0.701834 0.378973 0.403972 0.334885 -0.671441 0.309252 -0.652947 0.339119 -0.671303 0.266896 -0.655655 0.272540 0.390710 -0.670263 0.377124 0.275309 -0.776253 0.435559 0.310992 -1.00000 -24.54541 -24.53651 -24.53098 -19.02623 -19.01634 -19.01383 -19.01323 -19.01108 -19.01065 -19.00857 -19.00791 -19.00170 -6.75168 -1.09285 -1.05195 -1.04542 -0.91908 -0.91318 -0.91065 -0.90137 -0.90097 -0.89783 -0.89615 -0.88816 -0.88322 -0.47525 -0.43751 -0.42734 -0.42508 -0.42282 -0.41568 -0.41486 -0.41420 -0.41096 -0.40595 -0.39328 -0.38914 -0.34014 -0.32832 -0.31518 -0.31022 -0.30726 -0.29701 -0.29347 -0.29206 -0.28889 -0.28420 -0.28108 -0.27091 -0.26906 -0.26223 -0.25031 -0.22095 -0.21783 -0.21730 -0.20964 -0.20846 -0.20659 -0.20455 -0.19931 -0.19542 0.08689 0.11789 0.12468 0.12756 0.16333 0.17161 0.17751 0.18358 0.19372 0.21935 0.22359 0.22594 0.22987 0.23422 0.23577 0.23950 0.24393 0.26634 0.26914 0.27154 0.27470 0.27841 0.28134 0.29413 0.29979 0.30250 0.30704 0.31087 0.31478 0.31521 0.31751 0.32805 0.33018 0.33587 0.34695 0.35023 0.35194 0.35547 0.36002 0.36266 0.36504 0.37065 0.37316 0.37711 0.38085 0.38376 0.39175 0.39266 0.39890 0.40000 0.41366 0.41860 0.42980 0.44135 0.45722 0.45975 0.46655 0.48572 0.48876 0.51448 0.52191 0.53165 0.53990 0.55315 0.56099 0.57326 0.57906 0.58258 0.60238 0.61996 0.62240 0.62898 0.63491 0.64256 0.65104 0.65331 0.66597 0.67092 0.68577 0.68968 0.70127 0.70616 0.72033 0.72378 0.73887 0.74793 0.75150 0.76135 0.76920 0.77038 0.79661 0.80881 0.82158 0.88584 1.03565 1.05155 1.06343 1.07348 1.08331 1.09178 1.09441 1.10283 1.10697 1.11241 1.11896 1.11993 1.12740 1.13736 1.14854 1.15975 1.17396 1.17999 1.18516 1.18660 1.19796 1.20674 1.22083 1.22307 1.23191 1.25852 1.27271 1.28743 1.31986 1.34783 1.35447 1.37455 1.38184 1.39073 1.39805 1.40681 1.41036 1.42367 1.44489 1.44935 1.45578 1.46395 1.47514 1.48019 1.48479 1.49479 1.50603 1.51424 1.51974 1.52756 1.54805 1.55102 1.55303 1.56270 1.56957 1.58367 1.58933 1.60121 1.61856 1.62205 1.63632 1.64959 1.66783 1.67753 1.68692 1.70255 1.71142 1.73721 1.74011 1.74823 1.76993 1.79355 1.79457 1.81132 1.82759 1.83792 1.86001 1.86930 1.88323 1.89310 1.90355 1.93199 1.94568 1.97521 2.12049 2.17232 2.18598 2.20126 2.20644 2.21533 2.24792 2.27543 2.29033 2.32386 2.33846 2.35173 2.35452 2.37507 2.39637 2.42462 2.43689 2.45321 2.47480 2.49190 2.50532 2.54190 2.54810 2.68709 2.69124 2.73038 2.73698 2.75932 2.77729 2.78237 2.80382 2.81521 2.84743 2.84955 2.87078 2.89058 2.90002 2.92359 2.96248 2.97995 3.16099 3.20055 3.20467 3.21778 3.21990 3.22232 3.23123 3.23968 3.24356 3.24700 3.25268 3.25507 3.26193 3.26942 3.28150 3.29359 3.31611 3.32337 3.33309 3.43010 3.45172 3.45599 3.45867 3.46456 3.47447 3.48579 3.51442 3.63039 3.79070 3.79610 3.80100 3.82493 3.83567 3.84756 3.86052 3.87986 3.89918 3.91918 3.92634 3.93760 3.95107 3.96117 3.98397 4.00007 4.01715 4.02048 4.02698 4.03087 4.03878 4.05784 4.06773 4.08240 4.11340 4.12887 4.19709 4.33593 4.34406 4.46287 4.76150 4.77237 5.11942 5.12732 5.13496 5.14269 5.15511 5.16217 5.19012 5.22108 5.27543 5.42868 5.46837 5.47533 5.50633 5.51924 5.56068 5.57341 5.57783 5.63454 5.67079 5.74130 5.75704 5.76941 5.77247 5.79400 5.81596 5.83628 5.85475 6.44240 6.45507 6.47711 6.54021 6.55066 6.57341 6.65495 6.73924 6.78080 14.66190 50.00573 50.01126 50.01853 50.02346 50.03168 50.04087 50.05386 50.06421 50.07583 66.94652 66.96251 66.97243 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 B F F F O 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 0.998057 -0.413591 -0.500179 -0.395623 -0.871829 0.288788 0.309782 0.342053 0.359439 -0.811908 0.395254 -0.685368 0.365159 0.409784 0.330463 -0.661909 0.308402 -0.656336 0.342288 -0.670335 0.283194 -0.643401 0.268796 0.379439 -0.658209 0.362963 0.272430 -0.774133 0.420574 0.305956 -1.00000 -5.69771534e-02 6.02147014e-01 4.90747043e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1448 1.5305 1.2474 1.9797 -131.4409 -109.7617 -95.2505 -0.2742 -1.1729 4.1762 -19.2899 2.3893 16.9006 -0.2742 -1.1729 4.1762 -2.3298 33.5080 5.5131 0.2582 9.4823 -1.4354 -1.7467 20.4602 4.3744 15.4570 -2656.9053 -1704.0405 -794.4457 -16.8826 -14.8819 6.7479 24.3796 4.1463 15.1925 -643.3830 -638.2003 -363.2786 -8.3194 -24.1157 -1.7515 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.500665 9.6E-9 2.408E-5 -9.3654225,-1.6960846,11.0615071,5.4468661,5.8374872,-4.8563848 C01 [X(B1F3H17O9)] -0.3829138 -0.2190123 -0.6419273 0.000017660 0.000088671 -0.000050716 0.000002513 -0.000001149 0.000000358 -0.000008050 -0.000033671 -0.000030705 0.000005228 -0.000019882 0.000017220 -0.000028879 -0.000035041 0.000062896 -0.000008389 0.000007657 0.000003431 0.000009151 -0.000005863 0.000000915 0.000005465 0.000009419 0.000033621 -0.000002578 0.000048817 0.000028562 -0.000016944 -0.000039717 -0.000010195 -0.000012849 0.000057539 0.000001868 0.000035549 0.000010826 -0.000030319 -0.000041792 -0.000024107 0.000011003 0.000005347 -0.000004324 -0.000012102 0.000006916 -0.000030780 0.000016064 0.000030865 -0.000014643 -0.000030273 -0.000019713 0.000013026 0.000001398 0.000001284 0.000014651 -0.000018665 -0.000001947 -0.000007153 0.000020013 0.000003274 -0.000027962 -0.000022396 -0.000021308 0.000002930 -0.000002414 0.000012184 -0.000012247 -0.000007732 0.000005061 0.000008682 0.000015411 -0.000016614 -0.000009813 -0.000003703 0.000014379 -0.000003107 -0.000024500 0.000002085 -0.000000633 0.000022729 -0.000004340 0.000001219 0.000011357 -0.000047621 0.000012451 -0.000037404 0.000035943 -0.000022981 0.000006700 0.000038121 0.000017185 0.000027580 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9324,-1.288,-.596;-2.3113,-1.2347,-.9085;-.7417,-.7469,.721;-.4723,-2.6175,-.5843;-.1771,-.4605,-1.5373;-.6118,-.4695,-2.3947;2.0292,2.2269,-.6563;.188,2.435,1.1414;2.6737,-1.937,-.4835;-.1165,2.2149,-.6776;-1.0893,2.3209,-.684;2.6284,-.7444,-1.8859;2.8744,.1281,-1.5214;-.0244,1.2807,-.9522;1.6543,-.7087,-1.877;.2172,2.4374,2.121;.9286,1.819,2.3371;2.799,1.6876,-.4281;2.5064,1.1805,.3566;2.4488,-2.412,.346;1.5488,-2.7302,.1861;-2.2833,1.1601,2.2367;-1.9509,.3025,1.936;-1.4605,1.6766,2.3644;-2.9017,1.7411,-.4368;-2.8457,1.6506,.5385;-2.9065,.8231,-.743;1.787,.0015,1.6114;2.222,-.847,1.385;.867,-.1824,1.3579; Gaussian 16 GINC-CIBELES2-167 LAMSABHI Optimization acidity/ CONF2 gas EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9324,-1.288,-.596;-2.3113,-1.2347,-.9085;-.7417,-.7469,.721;-.4723,-2.6175,-.5843;-.1771,-.4605,-1.5373;-.6118,-.4695,-2.3947;2.0292,2.2269,-.6563;.188,2.435,1.1414;2.6737,-1.937,-.4835;-.1165,2.2149,-.6776;-1.0893,2.3209,-.684;2.6284,-.7444,-1.8859;2.8744,.1281,-1.5214;-.0244,1.2807,-.9522;1.6543,-.7087,-1.877;.2172,2.4374,2.121;.9286,1.819,2.3371;2.799,1.6876,-.4281;2.5064,1.1805,.3566;2.4488,-2.412,.346;1.5488,-2.7302,.1861;-2.2833,1.1601,2.2367;-1.9509,.3025,1.936;-1.4605,1.6766,2.3644;-2.9017,1.7411,-.4368;-2.8457,1.6506,.5385;-2.9065,.8231,-.743;1.787,.0015,1.6114;2.222,-.847,1.385;.867,-.1824,1.3579; Optimization acidity/ CONF2 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 11 19 19 19 16 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 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 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 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/acidity/gas/CONF2/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 3 5 5 5 7 8 8 9 9 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 30 6 14 15 18 10 16 12 20 11 14 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4149 1.4365 1.407 1.4632 1.82 0.9614 1.8432 1.8791 0.9672 1.8574 0.98 1.8415 0.9819 0.9786 0.9781 1.9189 0.977 0.9748 1.906 0.9671 1.8582 0.979 1.866 0.9679 1.8922 0.9677 0.9798 1.8549 0.9811 0.9677 0.98 0.9718 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 1 6 6 14 12 8 8 11 10 9 9 13 12 8 8 17 7 7 13 9 9 21 23 23 24 11 11 26 19 19 29 20 1 1 1 1 1 1 3 5 5 5 5 5 5 9 10 10 10 11 12 12 12 13 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 29 3 4 5 4 5 5 30 6 14 15 14 15 15 20 11 14 14 25 13 15 15 18 17 24 24 13 19 19 21 29 29 24 26 26 26 27 27 29 30 30 28 108.5245 110.8602 109.8576 107.7532 107.9502 111.7739 123.714 109.5736 111.8883 123.0025 109.2285 106.1564 95.8199 161.982 99.0064 111.8837 101.2551 154.8745 106.7396 92.3694 102.4498 159.171 104.1036 95.9095 111.9085 110.6363 103.888 92.7404 103.4424 95.2285 104.5438 102.6636 93.0939 103.5624 95.8516 104.506 103.1389 102.7438 108.0091 101.3103 153.6583 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 10 5 5 18 16 22 3 10 5 5 18 16 22 3 8 14 15 19 24 26 30 8 14 15 19 24 26 30 16 10 12 28 22 25 28 16 10 12 28 22 25 28 3 18 7 5 1 1 8 3 18 7 5 1 1 8 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 171.484 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 190.356 171.0559 169.5374 163.8627 163.344 187.1828 185.816 179.1645 172.982 176.3737 185.0819 186.47 185.9775 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 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 15 15 1 1 6 6 14 14 11 11 14 14 20 20 12 12 8 14 10 10 9 15 12 12 8 8 17 17 7 7 13 13 9 21 23 23 24 24 19 30 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 9 9 9 9 10 10 11 11 12 12 13 13 16 16 16 16 18 18 18 18 20 20 22 22 22 22 28 28 3 3 3 5 5 5 5 5 5 5 5 5 28 28 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 12 12 20 20 11 11 25 25 13 13 18 18 22 22 22 22 28 28 28 28 29 29 25 25 25 25 29 29 30 30 30 6 14 15 6 14 15 6 14 15 19 29 8 11 8 11 8 11 9 13 9 13 9 13 17 24 17 24 13 15 21 29 25 25 26 27 18 18 7 19 23 26 23 26 29 30 29 30 28 28 11 27 11 27 20 20 -162.1454 77.7485 -43.1248 -32.0446 89.2569 -157.7117 -150.214 -28.9125 84.1189 91.4562 -147.2423 -34.2109 53.5953 -51.6996 42.7408 -59.3345 162.019 59.9437 -87.8572 170.0675 -6.6096 -113.4314 -136.7343 116.4439 111.6389 4.8172 143.577 31.0113 39.0198 -73.546 70.4075 -33.3469 58.5742 -47.7544 -79.3803 35.2221 66.9102 -38.3109 -59.0459 37.3047 -68.8827 37.0675 72.2504 -21.4215 -33.1615 -126.8334 140.5721 35.5046 30.1852 -74.8822 62.5401 -42.8214 -84.3956 20.0539 18.0999 122.5495 -77.9234 33.699 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00066 0.00090 0.00130 0.00146 0.00164 0.00210 0.00267 0.00316 0.00377 0.00456 0.00535 0.00577 0.00695 0.00703 0.00719 0.00823 0.00869 0.00944 0.00999 0.01059 0.01101 0.01208 0.01235 0.01277 0.01331 0.01429 0.01450 0.01506 0.01593 0.01648 0.01768 0.01856 0.01940 0.02014 0.02168 0.02226 0.02356 0.02452 0.02525 0.02674 0.02865 0.03030 0.03154 0.03562 0.03887 0.04273 0.05298 0.05623 0.06242 0.06812 0.06960 0.07516 0.07855 0.09381 0.09440 0.09746 0.10069 0.12349 0.14328 0.15198 0.20595 0.22879 0.26104 0.28586 0.37249 0.38214 0.43327 0.44728 0.45078 0.46297 0.46552 0.46764 0.47101 0.47415 0.47704 0.48273 0.51217 0.51410 0.51440 0.51580 0.51699 0.52102 0.54005 0.92138 Angle between quadratic step and forces= 70.75 degrees. 1 2 3 0.00104717 0.00000439 0.00000000 0.00000287 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.67376 2.71466 2.65876 2.76508 3.43924 1.81671 3.48319 3.55097 1.82779 3.50992 1.85199 3.47993 1.85557 1.84936 1.84834 3.62616 1.84628 1.84211 3.60182 1.82749 3.51143 1.85005 3.52631 1.82909 3.57566 1.82861 1.85161 3.50521 1.85404 1.82872 1.85200 1.83647 1.89411 1.93488 1.91738 1.88065 1.88409 1.95082 2.15922 1.91242 1.95282 2.14680 1.90640 1.85278 1.67237 2.82712 1.72799 1.95274 1.76723 2.70307 1.86296 1.61215 1.78809 2.77806 1.81695 1.67394 1.95317 1.93097 1.81319 1.61863 1.80541 1.66205 1.82463 1.79182 1.62480 1.80750 1.67293 1.82397 1.80011 1.79322 1.88511 1.76820 2.68184 2.99296 3.32234 2.98549 2.95899 2.85994 2.85089 3.26696 3.24310 3.12701 3.01911 3.07830 3.23029 3.25452 3.24592 -2.82997 1.35697 -0.75267 -0.55928 1.55783 -2.75259 -2.62173 -0.50462 1.46815 1.59621 -2.56986 -0.59709 0.93541 -0.90233 0.74597 -1.03558 2.82777 1.04621 -1.53340 2.96824 -0.11536 -1.97975 -2.38646 2.03233 1.94847 0.08408 2.50589 0.54125 0.68102 -1.28362 1.22884 -0.58201 1.02231 -0.83347 -1.38545 0.61474 1.16780 -0.66865 -1.03055 0.65109 -1.20223 0.64695 1.26101 -0.37388 -0.57878 -2.21366 2.45345 0.61967 0.52683 -1.30694 1.09153 -0.74737 -1.47298 0.35001 0.31590 2.13889 -1.36002 0.58816 -0.00000 -0.00003 0.00002 -0.00008 0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 0.00002 -0.00000 0.00003 -0.00003 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00004 -0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00008 0.00017 -0.00036 0.00119 0.00001 -0.00087 0.00155 -0.00000 0.00116 -0.00012 -0.00042 0.00001 -0.00005 0.00005 0.00120 0.00003 -0.00005 -0.00118 -0.00004 0.00087 0.00003 -0.00038 0.00004 0.00073 -0.00001 -0.00007 -0.00011 0.00004 -0.00001 0.00003 -0.00009 0.00010 -0.00004 0.00008 -0.00026 0.00009 0.00002 0.00024 -0.00003 0.00033 -0.00106 -0.00164 0.00019 0.00219 0.00095 -0.00015 -0.00005 0.00039 -0.00207 -0.00078 -0.00082 -0.00024 0.00215 0.00008 0.00020 -0.00064 -0.00010 0.00001 -0.00003 0.00001 -0.00115 0.00028 0.00007 0.00057 -0.00050 0.00026 0.00063 -0.00014 0.00078 0.00003 0.00007 -0.00143 -0.00039 -0.00154 -0.00307 -0.00047 -0.00000 0.00008 0.00037 0.00023 -0.00028 0.00026 -0.00020 -0.00020 -0.00022 0.00020 0.00136 0.00150 0.00157 0.00065 -0.00122 0.00135 0.00043 -0.00145 0.00113 0.00068 -0.00120 0.00138 -0.00180 -0.00258 0.00074 0.00026 0.00018 -0.00030 0.00062 0.00014 -0.00194 -0.00107 -0.00205 -0.00118 -0.00085 0.00003 0.00118 0.00186 0.00087 0.00155 0.00418 0.00479 -0.00698 -0.00696 -0.00115 -0.00114 0.00053 0.00049 0.00314 0.00198 -0.00170 -0.00172 0.00012 -0.00043 0.00000 -0.00054 0.00053 0.00025 0.00070 0.00042 0.00025 0.00053 -0.00016 0.00053 0.00002 0.00071 0.00057 0.00085 -0.00000 -0.00008 0.00017 -0.00036 0.00119 0.00001 -0.00087 0.00155 -0.00000 0.00116 -0.00012 -0.00042 0.00001 -0.00005 0.00005 0.00120 0.00003 -0.00005 -0.00118 -0.00004 0.00087 0.00003 -0.00038 0.00004 0.00073 -0.00001 -0.00007 -0.00011 0.00004 -0.00001 0.00003 -0.00009 0.00011 -0.00004 0.00008 -0.00026 0.00009 0.00002 0.00024 -0.00003 0.00033 -0.00106 -0.00164 0.00019 0.00219 0.00095 -0.00015 -0.00005 0.00039 -0.00207 -0.00079 -0.00082 -0.00024 0.00215 0.00008 0.00020 -0.00064 -0.00010 0.00001 -0.00003 0.00001 -0.00115 0.00028 0.00007 0.00057 -0.00050 0.00026 0.00063 -0.00014 0.00078 0.00003 0.00006 -0.00143 -0.00039 -0.00154 -0.00307 -0.00046 -0.00000 0.00008 0.00037 0.00023 -0.00028 0.00026 -0.00020 -0.00020 -0.00022 0.00020 0.00136 0.00150 0.00157 0.00065 -0.00122 0.00135 0.00043 -0.00145 0.00113 0.00068 -0.00120 0.00138 -0.00180 -0.00258 0.00074 0.00026 0.00018 -0.00030 0.00062 0.00014 -0.00194 -0.00107 -0.00205 -0.00118 -0.00085 0.00003 0.00118 0.00186 0.00087 0.00155 0.00418 0.00479 -0.00698 -0.00696 -0.00115 -0.00114 0.00053 0.00049 0.00314 0.00198 -0.00170 -0.00172 0.00012 -0.00043 0.00000 -0.00054 0.00053 0.00025 0.00070 0.00041 0.00024 0.00052 -0.00016 0.00053 0.00002 0.00071 0.00056 0.00085 2.67376 2.71459 2.65893 2.76472 3.44044 1.81672 3.48231 3.55252 1.82778 3.51108 1.85187 3.47951 1.85558 1.84930 1.84840 3.62736 1.84630 1.84206 3.60064 1.82745 3.51230 1.85008 3.52593 1.82913 3.57638 1.82859 1.85154 3.50509 1.85408 1.82871 1.85203 1.83637 1.89422 1.93484 1.91746 1.88039 1.88418 1.95084 2.15945 1.91239 1.95315 2.14574 1.90476 1.85297 1.67456 2.82807 1.72784 1.95269 1.76762 2.70100 1.86217 1.61133 1.78784 2.78021 1.81704 1.67414 1.95253 1.93087 1.81319 1.61860 1.80542 1.66090 1.82492 1.79188 1.62537 1.80701 1.67319 1.82461 1.79997 1.79400 1.88514 1.76826 2.68041 2.99257 3.32080 2.98242 2.95852 2.85994 2.85097 3.26733 3.24333 3.12673 3.01936 3.07810 3.23009 3.25430 3.24612 -2.82861 1.35846 -0.75110 -0.55863 1.55661 -2.75124 -2.62130 -0.50606 1.46928 1.59689 -2.57106 -0.59572 0.93361 -0.90491 0.74671 -1.03532 2.82794 1.04591 -1.53277 2.96838 -0.11730 -1.98082 -2.38852 2.03115 1.94762 0.08410 2.50707 0.54311 0.68189 -1.28207 1.23303 -0.57722 1.01533 -0.84043 -1.38660 0.61360 1.16834 -0.66816 -1.02741 0.65307 -1.20393 0.64523 1.26112 -0.37430 -0.57877 -2.21420 2.45397 0.61992 0.52753 -1.30653 1.09177 -0.74685 -1.47314 0.35054 0.31592 2.13960 -1.35946 0.58901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000013 0.004536 0.001050 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.077249e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1090.1526946973 30 30 30 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) -0.0357687936 0.000000 1.414894 0.000000 1.436537 2.314538 0.000000 1.406953 2.323612 2.296893 0.000000 1.463217 2.355721 2.345263 2.376517 0.000000 2.001937 2.383746 3.130636 2.812634 0.961364 0.000000 4.596585 5.557520 4.291557 5.452594 3.586912 4.155385 0.000000 4.258420 4.890332 3.341398 5.379752 3.961378 4.645360 2.581694 0.000000 3.665744 5.052134 3.812050 3.220338 3.378979 4.074447 4.217005 5.285173 0.000000 3.597576 4.095198 3.334486 4.846416 2.810831 3.224868 2.145777 1.857370 5.006097 0.000000 3.613332 3.766425 3.392012 4.977798 3.049012 3.307636 3.120040 2.230842 5.685952 0.978638 0.000000 3.825993 5.059256 4.260608 3.849277 2.841283 3.291441 3.270975 5.022782 1.841500 4.213269 4.966059 0.000000 4.165707 5.396700 4.343915 4.429090 3.107808 3.643309 2.422357 4.430495 2.319927 3.743303 4.606615 0.977007 0.000000 2.747613 3.399892 2.724879 3.941074 1.843223 2.342833 2.280325 2.400158 4.225259 0.978102 1.512635 3.465510 3.171033 0.000000 2.944008 4.115865 3.534310 3.136371 1.879092 2.336783 3.201320 4.598229 2.118912 3.622411 4.257837 0.974803 1.521651 2.762406 0.000000 4.752084 5.390376 3.608198 5.774649 4.683644 5.434026 3.322809 0.980030 5.652702 2.827169 3.096558 5.656209 5.065661 3.292583 5.286537 0.000000 4.660451 5.509677 3.461987 5.493634 4.629202 5.477195 3.215272 1.535438 5.010822 3.215132 3.667549 5.224321 4.640391 3.466627 4.967349 0.967067 0.000000 4.775454 5.906389 4.447802 5.409191 3.834250 4.489284 0.967223 3.136807 3.627136 2.973234 3.947845 2.840482 1.906002 2.900255 3.025172 3.704879 3.340974 0.000000 4.338923 5.535738 3.794423 4.917640 3.671640 4.473850 1.532491 2.750438 3.233028 3.003159 3.913138 2.957796 2.183969 2.850943 3.046993 3.151773 2.611452 0.979002 0.000000 3.685557 5.061475 3.618369 3.072546 3.774963 4.544472 4.764475 5.407178 0.981928 5.388595 5.998315 2.791844 3.181239 4.630139 2.911029 5.625660 4.917047 4.186714 3.593035 0.000000 2.974529 4.281916 3.076655 2.165861 3.331658 4.054555 5.051039 5.426164 1.530661 5.288951 5.764543 3.066273 3.583640 4.456202 2.890289 5.676365 5.070170 4.632153 4.029867 0.967913 0.000000 3.980225 3.953275 2.882787 5.050552 4.615742 5.186379 5.301398 2.988657 6.446925 3.781620 3.362044 6.689323 6.464527 3.909778 5.993272 2.810238 3.280347 5.762736 5.145561 6.223163 5.833004 0.000000 3.158786 3.253337 2.009877 4.130933 3.973883 4.598174 5.124828 3.123032 5.679412 3.721942 3.417631 6.055746 5.938616 3.606913 5.344007 3.048384 3.279060 5.483484 4.809687 5.408718 4.950449 0.967658 0.000000 4.222754 4.462258 3.015085 5.301975 4.630042 5.289079 4.648146 2.188203 6.185468 3.368926 3.137742 6.375336 6.024016 3.635803 5.777633 1.858169 2.393534 5.093298 4.473718 6.006156 5.763736 0.979830 1.520574 0.000000 3.616489 3.070291 3.492311 4.992145 3.671763 3.736773 4.959647 3.538158 6.679524 2.835532 1.918881 6.233759 6.094438 2.959205 5.369651 4.093295 4.729923 5.700979 5.494724 6.818335 6.339360 2.804910 2.933185 3.150849 0.000000 3.685495 3.271772 3.194954 5.011010 3.985828 4.253008 5.052105 3.190877 6.661709 3.040702 2.242448 6.448153 6.267416 3.212288 5.625877 3.536175 4.184305 5.726937 5.375776 6.676326 6.215008 1.854876 2.137914 2.291951 0.981116 0.000000 2.894026 2.148573 3.048683 4.217634 3.118990 3.108713 5.132131 3.965448 6.230890 3.118586 2.355595 5.864979 5.874328 2.925698 4.942978 4.534973 5.018646 5.779159 5.535017 6.350693 5.773954 3.062753 2.891544 3.532011 0.967715 1.526663 0.000000 3.732359 4.967347 2.783371 4.096938 3.739666 4.693042 3.186407 2.949498 2.988678 3.709667 4.349894 3.673524 3.318505 3.389604 3.562394 2.942404 2.137026 2.833090 1.866044 2.804350 3.090362 4.277961 3.764046 3.730900 5.404233 5.033116 5.314809 0.000000 3.750878 5.095255 3.038818 3.777856 3.800611 4.739095 3.694975 3.868864 2.209765 4.370130 5.028050 3.297577 3.134213 3.877618 3.313891 3.917725 3.112420 3.169284 2.291161 1.892155 2.331723 5.005185 4.363287 4.570461 6.022477 5.712787 5.798216 0.980036 0.000000 2.877190 4.043049 1.819970 3.390592 3.090273 4.043705 3.348472 2.712654 3.119842 3.295084 3.776663 3.733693 3.523697 2.876113 3.370696 2.804973 2.228921 3.227878 2.355391 2.915043 2.886058 3.535397 2.917181 3.144247 4.596146 4.220818 4.434467 0.971816 1.509462 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0285,1.7702,-.0015;-1.137,2.5834,.3329;-.4565,.785,-.9555;.9902,2.5335,-.6008;.4493,1.067,1.1894;.3025,1.6134,1.9666;.8049,-2.4871,1.5183;-1.2965,-2.295,.0308;3.2903,.2838,-.4637;-.9914,-1.3149,1.5788;-1.8598,-.8697,1.6519;3.0353,-.1029,1.3186;2.735,-1.0314,1.365;-.3994,-.5533,1.4174;2.1956,.3913,1.3473;-1.5189,-2.6616,-.8504;-.6789,-2.6495,-1.3295;1.6533,-2.5711,1.0615;1.4517,-2.306,.1408;3.1193,.4721,-1.4121;2.553,1.2567,-1.3872;-3.045,-.381,-1.4561;-2.2805,.202,-1.566;-2.6303,-1.2639,-1.3641;-3.172,.4609,1.2164;-3.3264,.1524,.298;-2.6614,1.2736,1.0925;1.0931,-1.4654,-1.4861;1.921,-.971,-1.6611;.4695,-.7392,-1.318; 0.5390939 0.4391462 0.3394559 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= 388 RedAO= T EigKep= 1.91D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50066502271 -1012.50066502 1 1.009391235918e+03 -4.597026339953e+03 1.485017513108e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9347 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= 870000000 NMat= 90 IRICut= 225 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= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 84.08% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.74D+01 9.19D-01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 3.92D+00 2.06D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 4.16D-02 2.00D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 2.12D-04 1.24D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 4.64D-07 5.25D-05. 68 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 5.15D-10 1.89D-06. 6 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 4.20D-13 4.68D-08. 2 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.73D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 526 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.385 0.016 96.406 -0.156 0.639 90.790 114.489 -0.138 115.566 -1.386 1.019 111.610 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9590.300S Tue Aug 1 18:50:46 2023 -24.54541 -24.53651 -24.53097 -19.02623 -19.01634 -19.01383 -19.01323 -19.01108 -19.01065 -19.00857 -19.00791 -19.00170 -6.75168 -1.09285 -1.05195 -1.04542 -0.91908 -0.91318 -0.91065 -0.90137 -0.90097 -0.89783 -0.89615 -0.88816 -0.88322 -0.47525 -0.43751 -0.42734 -0.42508 -0.42282 -0.41568 -0.41486 -0.41420 -0.41096 -0.40595 -0.39328 -0.38914 -0.34014 -0.32832 -0.31518 -0.31022 -0.30726 -0.29701 -0.29347 -0.29206 -0.28889 -0.28420 -0.28108 -0.27091 -0.26906 -0.26223 -0.25031 -0.22095 -0.21783 -0.21730 -0.20964 -0.20846 -0.20659 -0.20455 -0.19931 -0.19542 0.08689 0.11789 0.12468 0.12756 0.16333 0.17161 0.17751 0.18358 0.19372 0.21935 0.22359 0.22594 0.22987 0.23422 0.23577 0.23950 0.24393 0.26634 0.26914 0.27154 0.27470 0.27841 0.28134 0.29413 0.29979 0.30250 0.30704 0.31087 0.31478 0.31521 0.31751 0.32805 0.33018 0.33587 0.34695 0.35023 0.35194 0.35547 0.36002 0.36266 0.36504 0.37065 0.37316 0.37711 0.38085 0.38376 0.39175 0.39266 0.39890 0.40000 0.41366 0.41860 0.42980 0.44135 0.45722 0.45975 0.46655 0.48572 0.48876 0.51448 0.52191 0.53165 0.53990 0.55315 0.56099 0.57326 0.57906 0.58258 0.60238 0.61996 0.62240 0.62898 0.63491 0.64256 0.65104 0.65331 0.66597 0.67092 0.68577 0.68968 0.70127 0.70616 0.72033 0.72378 0.73887 0.74793 0.75150 0.76135 0.76920 0.77038 0.79661 0.80882 0.82158 0.88584 1.03565 1.05155 1.06343 1.07348 1.08331 1.09178 1.09441 1.10283 1.10697 1.11241 1.11896 1.11993 1.12740 1.13736 1.14854 1.15975 1.17396 1.17999 1.18516 1.18660 1.19796 1.20674 1.22083 1.22307 1.23191 1.25852 1.27271 1.28743 1.31986 1.34783 1.35447 1.37455 1.38184 1.39073 1.39805 1.40681 1.41036 1.42367 1.44489 1.44935 1.45578 1.46395 1.47514 1.48019 1.48479 1.49479 1.50603 1.51424 1.51974 1.52756 1.54805 1.55102 1.55303 1.56270 1.56957 1.58367 1.58933 1.60121 1.61856 1.62205 1.63632 1.64959 1.66783 1.67753 1.68692 1.70255 1.71142 1.73721 1.74011 1.74823 1.76993 1.79355 1.79457 1.81132 1.82759 1.83792 1.86001 1.86930 1.88323 1.89310 1.90355 1.93199 1.94568 1.97521 2.12049 2.17232 2.18598 2.20126 2.20644 2.21533 2.24792 2.27543 2.29033 2.32386 2.33846 2.35173 2.35452 2.37507 2.39637 2.42462 2.43689 2.45321 2.47480 2.49190 2.50532 2.54190 2.54810 2.68709 2.69124 2.73038 2.73698 2.75932 2.77729 2.78237 2.80382 2.81521 2.84743 2.84955 2.87078 2.89058 2.90002 2.92359 2.96248 2.97995 3.16099 3.20055 3.20467 3.21778 3.21990 3.22232 3.23123 3.23968 3.24356 3.24700 3.25268 3.25507 3.26193 3.26942 3.28150 3.29359 3.31611 3.32337 3.33309 3.43010 3.45172 3.45599 3.45867 3.46456 3.47447 3.48579 3.51442 3.63039 3.79070 3.79610 3.80100 3.82493 3.83567 3.84756 3.86052 3.87986 3.89918 3.91918 3.92634 3.93760 3.95107 3.96117 3.98397 4.00007 4.01715 4.02048 4.02698 4.03087 4.03878 4.05784 4.06773 4.08240 4.11340 4.12887 4.19709 4.33593 4.34406 4.46287 4.76150 4.77237 5.11942 5.12732 5.13496 5.14269 5.15511 5.16217 5.19012 5.22108 5.27543 5.42868 5.46837 5.47533 5.50633 5.51924 5.56068 5.57341 5.57783 5.63454 5.67079 5.74130 5.75704 5.76941 5.77247 5.79400 5.81596 5.83628 5.85475 6.44240 6.45507 6.47711 6.54021 6.55066 6.57341 6.65495 6.73924 6.78080 14.66190 50.00573 50.01126 50.01853 50.02346 50.03168 50.04087 50.05386 50.06421 50.07583 66.94652 66.96251 66.97243 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 B F F F O 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 0.998058 -0.413591 -0.500179 -0.395623 -0.871829 0.288788 0.309782 0.342053 0.359439 -0.811908 0.395254 -0.685368 0.365159 0.409785 0.330463 -0.661909 0.308402 -0.656335 0.342288 -0.670335 0.283194 -0.643401 0.268796 0.379439 -0.658209 0.362963 0.272430 -0.774133 0.420573 0.305956 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 0.998058 -0.413591 -0.500179 -0.395623 -0.583041 -0.006869 0.010254 -0.011454 -0.004266 -0.027702 0.004833 -0.022815 -0.047604 -1.00000 -5.69771435e-02 6.02146966e-01 4.90746578e-01 9.93854143e+01 1.59714006e-02 9.64058890e+01 -1.55635968e-01 6.38810871e-01 9.07902170e+01 -6.6850 -3.6245 0.0009 0.0010 0.0011 5.4560 45.3894 58.7304 63.1003 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.3859 58.7277 63.0999 65.3432 71.9942 80.7372 85.7133 89.7422 92.2445 102.5253 117.3401 128.3512 128.9626 158.4950 170.2487 186.2372 192.4333 200.1750 215.4704 223.8039 237.8471 239.9004 248.9918 254.0727 300.8378 351.1649 380.1672 409.2498 427.5637 445.0656 451.2648 461.9801 477.9828 499.9666 501.7663 511.7099 521.3649 539.9136 562.8572 569.5176 576.7768 612.6457 622.9497 664.4298 674.6928 722.3497 731.2747 746.4923 760.6167 795.3710 813.2382 820.3045 832.2142 925.3761 994.5683 1020.2372 1035.7660 1055.3513 1167.0451 1673.9217 1699.9607 1701.9828 1715.9573 1721.7338 1727.9462 1737.4451 1743.1801 3463.1653 3465.8244 3514.3250 3529.4304 3552.0937 3565.7140 3573.2398 3583.2175 3602.3605 3638.8786 3702.8282 3778.2996 3780.3200 3784.9912 3789.3908 3795.9665 3873.7062 7.8821 8.2998 9.4688 8.8893 8.2367 7.7765 6.4424 7.9524 8.1178 6.7489 6.6374 7.0090 6.9029 6.9442 7.1077 6.7381 7.4471 6.5470 6.7635 6.5733 7.2103 7.0832 6.4332 6.3107 1.6391 6.0622 2.4191 1.0613 1.0917 1.0810 1.1493 1.1972 1.6883 1.2532 1.7638 2.5630 2.8889 1.1149 1.0674 1.1495 1.0521 1.0530 1.0549 1.0622 1.0595 1.0788 1.4452 2.9422 1.0756 1.1265 1.0633 1.0677 1.0961 2.0085 1.2645 1.1579 3.5096 8.0521 1.7724 1.0764 1.0743 1.0766 1.0712 1.0720 1.0710 1.0718 1.0725 1.0612 1.0608 1.0631 1.0609 1.0596 1.0622 1.0754 1.0587 1.0527 1.0745 1.0647 1.0663 1.0669 1.0658 1.0670 1.0690 1.0654 0.0096 0.0169 0.0222 0.0224 0.0252 0.0299 0.0279 0.0377 0.0407 0.0418 0.0538 0.0680 0.0676 0.1028 0.1214 0.1377 0.1625 0.1546 0.1850 0.1940 0.2403 0.2402 0.2350 0.2400 0.0874 0.4405 0.2060 0.1047 0.1176 0.1262 0.1379 0.1505 0.2273 0.1846 0.2616 0.3954 0.4627 0.1915 0.1992 0.2197 0.2062 0.2329 0.2412 0.2763 0.2841 0.3317 0.4553 0.9660 0.3666 0.4199 0.4143 0.4233 0.4473 1.0134 0.7369 0.7101 2.2184 5.2839 1.4223 1.7771 1.8292 1.8375 1.8584 1.8722 1.8841 1.9064 1.9202 7.4986 7.5074 7.7356 7.7861 7.8770 7.9569 8.0899 8.0088 8.0487 8.3826 8.6012 8.9688 8.9836 8.9964 9.0274 9.0756 9.4190 1.1172 0.5772 0.4141 0.8566 0.1905 1.3686 1.4706 0.7759 0.3421 3.3607 1.5162 9.5400 2.5909 0.1542 5.1616 14.9387 0.1464 5.3632 18.5465 20.4012 11.6951 40.8415 7.0687 10.3657 63.0349 3.5834 26.2891 10.9532 25.2747 19.8001 19.4275 5.0394 35.1952 11.5164 18.3286 25.4792 33.9737 11.9968 56.9151 36.2757 14.8281 18.7517 111.0648 100.6341 233.2947 30.3241 127.8744 49.8668 143.9300 284.4638 197.3161 249.5565 292.2099 438.4545 182.5664 28.6837 286.7641 481.0356 260.7780 272.3694 174.2594 5.3634 19.0344 72.6313 128.9085 5.6574 134.2367 115.0510 26.0973 628.8670 999.6647 615.2672 674.1169 441.3872 170.8915 236.9247 571.2114 302.7960 8.0525 150.8142 19.9829 301.4806 374.0506 45.2000 -0.04 -0.01 -0.14 -0.03 0.01 -0.17 -0.04 -0.02 -0.13 -0.01 -0.04 -0.14 -0.06 0.01 -0.12 -0.08 0.02 -0.13 -0.03 -0.06 -0.10 0.04 0.04 -0.08 0.06 0.01 0.24 0.09 -0.05 -0.05 0.09 -0.08 0.08 -0.10 -0.06 0.21 -0.09 -0.07 0.12 0.04 -0.02 -0.09 -0.11 -0.07 0.10 0.01 0.08 -0.09 -0.00 0.07 -0.11 -0.01 -0.07 -0.08 0.03 -0.02 -0.07 0.14 0.04 0.23 0.13 0.04 0.21 -0.13 0.07 0.24 -0.15 0.09 0.18 -0.11 0.07 0.12 0.06 -0.01 0.26 -0.01 -0.00 0.27 0.04 -0.01 0.22 0.12 0.06 -0.07 0.13 0.08 0.06 0.08 0.04 -0.13 -0.01 -0.03 -0.03 -0.13 -0.17 -0.06 0.17 -0.01 -0.13 -0.04 0.12 0.11 -0.04 -0.07 -0.04 -0.04 -0.09 -0.02 0.05 0.05 0.21 -0.09 0.00 -0.13 -0.02 0.01 -0.11 -0.01 -0.09 -0.08 -0.01 -0.09 0.00 0.03 0.12 -0.09 0.07 0.12 0.03 -0.02 -0.08 -0.09 0.01 0.09 -0.09 -0.11 0.09 -0.16 -0.09 0.02 -0.13 0.07 0.04 0.25 0.07 -0.06 0.22 -0.02 -0.06 -0.12 -0.02 -0.06 -0.17 0.04 0.27 0.05 0.08 0.23 0.10 -0.01 0.24 -0.05 -0.01 -0.05 0.14 -0.01 0.03 0.11 -0.00 -0.05 0.19 0.05 -0.17 0.15 0.03 -0.18 0.04 0.07 -0.15 0.13 -0.00 0.13 -0.04 -0.12 -0.02 -0.06 0.19 0.17 -0.16 -0.04 0.31 0.12 -0.02 0.07 -0.07 0.06 0.08 -0.06 -0.13 -0.09 -0.07 0.07 -0.08 0.15 -0.11 -0.07 0.02 0.07 0.06 0.07 0.05 0.03 0.07 -0.15 -0.20 -0.03 -0.16 -0.19 -0.06 0.03 0.08 0.02 -0.13 -0.17 -0.04 0.07 -0.15 0.18 0.07 -0.15 0.17 -0.14 -0.19 -0.08 -0.11 -0.14 -0.07 -0.07 -0.02 0.02 -0.02 0.01 0.02 0.23 -0.07 0.07 0.25 -0.09 0.08 0.19 -0.09 0.10 0.04 -0.03 0.03 0.10 -0.04 0.02 0.01 -0.01 0.04 -0.06 -0.04 -0.06 -0.05 -0.06 -0.05 -0.03 -0.01 -0.06 0.02 0.07 -0.04 0.15 0.20 0.04 -0.11 0.24 -0.17 0.16 -0.03 0.07 -0.10 -0.13 -0.11 -0.19 -0.26 -0.03 0.06 -0.02 0.15 -0.04 -0.26 -0.09 -0.01 -0.02 -0.01 -0.04 -0.15 -0.15 -0.02 -0.13 -0.05 -0.00 0.10 0.03 0.03 0.09 0.07 -0.05 -0.16 -0.21 -0.03 0.06 -0.04 0.02 -0.23 -0.12 0.03 -0.09 -0.09 0.05 0.06 0.11 -0.03 0.07 0.13 -0.06 -0.07 -0.01 -0.01 -0.03 -0.02 0.02 -0.15 0.12 0.01 -0.15 0.07 0.01 -0.16 0.05 0.04 0.00 0.05 0.05 -0.03 0.06 0.02 0.01 0.04 -0.16 0.08 0.15 -0.16 0.06 0.11 -0.16 0.09 0.10 -0.02 0.05 -0.04 -0.01 -0.02 0.17 -0.11 0.05 0.00 -0.17 0.13 -0.19 0.21 0.05 -0.14 0.26 0.01 -0.10 0.02 -0.08 0.16 -0.01 0.02 -0.08 -0.00 -0.01 0.06 0.14 0.04 -0.10 0.15 0.07 -0.11 0.11 -0.17 0.07 0.09 -0.16 0.09 0.17 0.01 -0.13 0.11 -0.15 0.01 -0.05 0.03 -0.08 -0.05 0.01 -0.08 0.01 -0.15 0.16 0.01 -0.12 0.17 -0.09 0.05 0.09 -0.08 0.05 0.16 -0.09 -0.01 -0.13 -0.11 0.01 -0.15 -0.06 0.01 -0.11 0.13 -0.05 -0.07 0.06 -0.03 -0.07 0.10 -0.04 -0.08 -0.05 0.01 0.23 -0.08 0.04 0.18 -0.08 -0.01 0.22 -0.00 0.10 0.05 0.01 0.17 -0.12 0.01 -0.04 0.18 0.04 -0.02 -0.03 -0.06 0.25 0.17 -0.14 0.31 0.11 0.02 -0.02 -0.03 0.07 -0.03 -0.14 -0.18 -0.10 0.03 0.23 -0.03 -0.09 0.19 -0.11 -0.05 -0.16 0.06 0.04 -0.18 0.07 0.03 0.16 0.04 -0.01 -0.12 0.12 0.12 -0.01 -0.00 -0.13 -0.03 -0.02 -0.17 0.04 -0.03 -0.00 0.03 -0.11 -0.02 -0.15 -0.17 0.00 -0.12 -0.14 -0.07 0.05 0.06 -0.04 0.06 0.06 0.01 0.04 0.05 -0.09 0.12 -0.19 0.02 0.11 -0.12 0.00 0.04 -0.13 0.07 -0.12 -0.11 -0.04 -0.11 -0.12 -0.05 -0.07 -0.10 0.07 -0.02 0.05 0.01 0.01 0.08 0.02 -0.06 0.04 0.04 -0.00 0.00 -0.03 -0.01 0.05 0.00 0.09 0.09 -0.01 -0.18 0.07 0.09 0.11 0.07 -0.05 0.14 -0.13 -0.11 0.01 0.04 0.06 -0.04 -0.05 0.05 -0.06 -0.08 -0.18 -0.09 -0.06 -0.07 -0.05 0.09 0.06 -0.04 -0.04 -0.16 0.17 0.10 -0.08 0.19 0.22 -0.05 -0.17 -0.04 0.13 -0.10 -0.03 0.12 0.27 -0.11 -0.13 0.31 -0.08 -0.19 -0.02 -0.04 0.03 -0.07 0.03 0.04 0.06 -0.01 -0.01 -0.16 -0.21 0.05 -0.09 -0.17 0.02 -0.22 -0.16 0.12 0.04 0.11 0.09 0.08 -0.00 0.01 0.11 0.17 0.08 -0.01 -0.02 -0.04 0.06 0.09 -0.12 -0.03 0.04 -0.08 0.11 -0.11 0.04 -0.15 -0.08 -0.02 -0.06 -0.04 -0.04 0.12 -0.23 0.05 -0.01 0.09 0.16 -0.06 0.17 -0.08 0.04 -0.12 0.25 0.03 -0.13 0.16 -0.11 -0.03 -0.08 -0.00 -0.06 -0.06 0.01 -0.11 0.19 -0.15 -0.11 -0.08 -0.04 0.18 0.13 -0.03 0.11 0.14 0.10 -0.21 0.01 0.07 -0.11 0.04 -0.10 0.24 -0.06 -0.17 0.18 0.03 -0.03 0.09 -0.14 -0.07 0.12 -0.18 0.02 0.12 -0.04 0.10 -0.12 -0.06 0.09 -0.05 -0.08 0.08 -0.10 -0.01 0.04 0.05 0.17 -0.01 0.10 0.08 -0.01 0.02 0.14 0.01 -0.02 0.04 0.01 0.03 -0.07 0.03 -0.10 0.12 0.02 -0.06 -0.02 -0.02 0.08 0.10 -0.01 0.12 0.07 -0.11 -0.09 0.03 0.06 -0.09 -0.16 -0.08 0.19 -0.13 -0.07 0.03 -0.17 -0.05 0.07 -0.11 -0.09 -0.09 -0.14 -0.07 -0.09 -0.08 -0.04 0.02 -0.07 -0.08 -0.08 -0.04 0.12 -0.13 -0.15 0.12 -0.06 -0.14 -0.09 -0.18 0.10 0.02 -0.16 0.08 -0.11 0.29 -0.10 -0.21 0.21 -0.00 0.03 -0.06 0.14 0.06 -0.10 0.14 -0.00 -0.09 0.05 0.00 0.26 0.05 -0.01 0.17 0.09 0.07 0.21 -0.03 0.15 -0.03 0.12 0.09 0.04 0.03 0.10 -0.07 0.14 -0.09 0.00 0.04 -0.13 -0.03 0.03 -0.05 0.01 0.02 -0.10 0.04 0.08 -0.10 -0.00 0.04 -0.14 -0.03 0.05 0.11 -0.17 -0.01 0.01 -0.00 -0.01 0.07 -0.12 0.01 0.02 -0.07 0.03 0.06 0.01 0.00 -0.12 0.05 -0.07 -0.08 0.04 -0.04 0.06 -0.11 0.03 -0.13 0.04 -0.06 0.03 0.02 -0.02 0.03 0.10 -0.02 0.10 -0.07 -0.04 0.05 -0.04 -0.02 0.23 -0.18 -0.04 0.30 -0.13 -0.17 -0.11 -0.08 -0.06 -0.14 -0.06 -0.15 -0.07 -0.05 -0.00 0.30 0.26 -0.06 0.13 0.18 0.00 0.38 0.19 -0.20 0.01 0.04 0.06 0.04 -0.03 0.02 0.05 0.08 0.07 -0.01 0.06 0.00 -0.01 0.06 -0.01 -0.01 0.02 0.04 -0.02 0.04 -0.03 0.00 0.08 0.01 0.01 0.08 0.01 0.38 -0.30 -0.07 -0.09 -0.01 0.04 0.07 -0.03 0.03 -0.07 0.04 -0.10 -0.06 0.06 -0.08 -0.01 0.01 -0.01 0.07 -0.02 -0.05 -0.04 0.03 -0.06 -0.04 -0.04 -0.01 -0.13 -0.08 0.08 -0.15 -0.12 0.05 0.34 -0.20 -0.16 0.22 -0.09 -0.11 0.12 -0.07 0.01 0.15 -0.05 -0.06 0.04 0.06 0.03 0.10 0.01 0.12 -0.04 0.02 0.03 -0.28 0.01 -0.01 -0.18 0.02 -0.03 -0.30 0.03 0.05 0.04 -0.00 0.15 0.01 0.03 0.09 0.01 -0.03 0.17 -0.06 -0.03 -0.02 -0.02 -0.02 0.04 -0.12 -0.02 -0.01 -0.09 -0.06 -0.11 -0.01 -0.05 -0.06 0.01 -0.05 -0.05 0.12 -0.12 0.01 0.15 -0.03 -0.04 -0.10 -0.09 0.02 -0.08 -0.04 0.18 -0.08 -0.03 0.11 0.00 -0.01 0.05 0.03 -0.02 0.03 -0.08 -0.06 0.13 -0.01 -0.04 0.01 0.32 0.07 -0.12 0.38 0.22 -0.01 0.10 -0.03 -0.05 0.02 0.01 -0.02 -0.17 -0.14 0.02 -0.13 -0.12 0.00 0.26 0.15 0.02 0.27 0.16 0.14 0.24 0.15 -0.04 -0.06 0.14 0.03 0.05 0.12 0.01 -0.03 0.13 0.07 -0.10 0.02 0.02 -0.08 0.00 0.01 -0.08 0.04 0.02 -0.05 -0.01 0.00 -0.01 0.03 0.05 -0.13 -0.04 0.05 -0.08 -0.07 -0.11 -0.01 -0.00 -0.02 -0.03 -0.03 -0.01 -0.14 0.05 -0.01 -0.16 -0.19 0.07 0.10 0.06 -0.00 -0.02 -0.09 -0.00 0.00 -0.05 0.01 -0.05 0.03 -0.05 -0.06 0.04 -0.02 -0.00 -0.11 -0.04 -0.05 0.04 -0.06 -0.18 -0.22 0.09 -0.18 -0.27 0.09 -0.13 0.06 0.01 -0.09 0.07 0.01 0.18 0.09 -0.01 0.16 0.08 -0.03 0.30 0.22 -0.04 0.43 0.08 0.17 0.08 0.12 -0.06 0.14 -0.06 0.03 0.18 0.05 -0.02 0.09 -0.01 0.13 0.04 0.07 -0.00 0.04 0.08 0.03 -0.00 0.04 -0.05 -0.02 -0.01 -0.00 0.08 0.04 0.21 -0.12 0.08 -0.04 -0.01 -0.03 0.00 0.00 -0.11 -0.06 -0.02 -0.18 -0.02 -0.04 0.03 0.01 0.13 0.18 0.07 -0.11 0.03 0.03 0.10 0.09 -0.12 0.08 0.03 -0.05 -0.22 0.15 -0.02 -0.09 0.12 0.06 0.05 0.12 -0.15 -0.28 0.06 -0.11 0.05 0.08 0.12 0.03 -0.17 0.09 0.01 -0.12 0.12 0.14 -0.23 0.07 -0.05 -0.04 0.00 -0.07 -0.05 -0.09 0.01 0.03 -0.02 0.00 0.04 0.01 0.03 0.04 0.01 -0.05 0.03 -0.01 -0.03 0.03 -0.01 -0.07 0.04 0.02 0.22 -0.19 -0.20 0.18 -0.07 -0.06 0.11 -0.28 -0.27 0.13 0.02 -0.02 0.11 -0.05 0.08 0.13 -0.02 0.02 0.01 0.10 -0.12 0.22 0.06 -0.04 0.27 0.09 -0.05 -0.06 -0.25 -0.06 -0.14 -0.14 -0.05 -0.08 0.11 0.04 -0.24 -0.11 0.17 -0.18 0.03 0.03 -0.21 0.26 0.04 -0.07 0.23 0.08 -0.11 -0.23 0.17 -0.29 0.16 -0.10 -0.04 -0.03 -0.11 0.00 0.10 -0.04 -0.05 -0.11 -0.06 -0.05 -0.03 -0.03 0.01 0.02 0.00 0.03 0.04 -0.12 -0.06 -0.06 0.04 -0.07 -0.06 -0.03 -0.04 -0.06 -0.00 0.05 -0.07 -0.00 0.02 -0.05 -0.01 0.08 -0.09 0.01 -0.03 -0.00 0.00 0.01 -0.06 -0.01 0.04 0.05 0.04 -0.04 0.10 0.00 -0.00 0.16 -0.02 -0.04 0.08 0.02 -0.03 0.10 -0.01 -0.05 0.07 -0.00 0.14 0.15 -0.02 0.05 0.03 0.08 -0.08 -0.24 -0.10 0.08 -0.02 -0.03 -0.05 -0.14 0.26 -0.08 -0.19 0.22 0.15 -0.11 0.01 0.13 -0.10 0.04 -0.12 -0.09 0.19 0.17 -0.09 0.01 -0.03 -0.17 -0.13 -0.00 -0.14 -0.09 0.07 -0.02 0.13 0.11 -0.13 0.09 0.03 0.03 -0.00 -0.02 -0.01 0.06 -0.11 0.03 -0.10 -0.08 0.01 -0.02 -0.16 0.01 -0.14 -0.06 0.06 0.05 -0.09 0.06 0.06 0.02 0.01 0.03 0.14 -0.16 -0.21 0.13 -0.12 -0.13 0.13 -0.17 -0.19 0.02 -0.05 -0.00 0.00 -0.10 -0.01 0.03 -0.04 -0.02 0.03 -0.05 0.03 0.03 -0.05 -0.00 -0.03 -0.07 0.00 -0.00 -0.01 0.11 0.03 -0.15 -0.09 0.09 0.10 -0.06 0.32 0.05 0.10 0.26 -0.11 0.19 -0.04 0.13 0.10 0.05 0.11 0.11 0.19 0.14 0.01 -0.08 0.07 0.00 -0.01 -0.12 -0.08 -0.05 0.05 -0.13 -0.02 -0.16 0.09 -0.03 -0.16 0.11 0.14 0.13 -0.06 0.12 0.11 -0.05 -0.01 0.03 -0.10 0.03 -0.00 -0.02 -0.07 0.01 -0.08 -0.19 0.15 0.04 -0.15 0.08 0.06 -0.15 0.11 -0.02 -0.28 0.07 -0.09 -0.22 -0.09 -0.16 -0.14 0.17 0.02 0.04 -0.02 -0.02 0.05 -0.05 0.04 0.04 -0.01 -0.02 0.03 0.00 -0.00 0.06 -0.03 -0.02 0.11 -0.00 -0.03 0.01 0.19 -0.09 0.01 -0.15 -0.07 -0.17 -0.07 0.17 0.16 0.02 0.10 0.12 -0.09 0.16 -0.21 -0.07 -0.19 -0.24 -0.07 -0.18 0.07 0.08 0.05 -0.19 -0.04 -0.11 0.00 -0.16 -0.05 0.01 -0.16 -0.04 0.00 0.23 -0.11 -0.02 0.23 -0.12 -0.10 -0.06 0.14 -0.02 -0.01 0.08 -0.09 0.04 -0.15 -0.06 0.02 -0.07 -0.13 0.03 -0.15 -0.10 0.07 0.10 -0.13 0.06 0.12 -0.03 0.03 0.06 0.13 0.03 0.17 0.08 0.15 0.22 0.02 -0.05 0.09 0.03 -0.01 -0.00 0.03 -0.02 0.01 0.02 -0.03 0.02 -0.00 0.00 -0.03 0.03 -0.01 -0.01 0.14 0.03 -0.02 0.26 0.07 0.25 -0.04 0.03 -0.01 -0.08 -0.07 0.15 -0.05 -0.02 -0.00 -0.05 -0.00 -0.04 -0.20 -0.19 -0.17 -0.19 -0.19 -0.09 -0.05 -0.02 0.00 -0.19 -0.17 -0.13 -0.05 0.07 -0.02 -0.07 0.16 -0.06 0.25 0.15 0.20 0.12 -0.05 0.18 0.08 0.10 0.15 0.09 0.11 0.19 0.06 -0.03 0.13 0.05 -0.04 0.06 0.06 -0.04 0.11 0.01 -0.01 -0.11 0.07 -0.03 -0.12 0.01 -0.01 -0.08 -0.19 0.00 -0.17 -0.14 -0.08 -0.15 -0.09 0.07 -0.08 -0.03 0.00 0.01 -0.01 0.02 0.03 -0.03 0.02 -0.02 -0.03 -0.01 0.00 -0.02 -0.01 -0.00 -0.20 -0.09 0.02 -0.08 0.08 -0.08 -0.08 -0.09 -0.13 -0.01 0.01 0.04 0.19 -0.02 0.17 0.16 -0.08 0.10 0.05 0.04 -0.04 0.02 0.05 -0.05 0.13 0.01 0.08 0.07 0.07 0.03 -0.20 0.10 -0.17 -0.22 0.01 -0.21 -0.08 -0.00 -0.07 -0.03 0.02 -0.07 -0.03 -0.03 0.03 -0.03 -0.03 0.01 0.11 -0.10 0.28 0.13 -0.12 0.20 0.08 -0.13 0.17 -0.07 0.05 -0.27 0.09 -0.08 -0.26 -0.12 0.07 -0.28 0.13 -0.04 0.06 0.11 0.01 0.08 0.10 -0.06 0.04 0.00 -0.02 0.00 -0.03 -0.04 -0.04 -0.01 0.00 -0.02 0.03 -0.03 0.05 0.01 0.01 0.02 -0.14 -0.04 0.02 -0.02 -0.04 0.04 0.07 -0.15 0.01 -0.05 -0.04 0.20 -0.02 0.11 0.03 -0.02 0.17 -0.17 0.10 0.11 -0.18 0.15 0.10 -0.09 0.04 0.06 0.01 0.08 0.08 -0.05 0.14 -0.23 0.03 0.14 -0.06 0.04 -0.03 -0.14 0.05 -0.00 -0.11 0.05 -0.05 -0.06 0.19 0.01 -0.02 0.16 -0.19 0.26 0.15 -0.13 0.17 0.10 -0.29 0.21 0.03 0.07 -0.10 -0.21 0.01 -0.03 -0.23 -0.00 -0.05 -0.17 -0.01 0.09 -0.06 -0.01 0.15 0.09 -0.06 0.04 -0.05 -0.01 0.00 -0.01 -0.01 0.02 -0.05 -0.01 -0.01 0.02 0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.04 0.02 0.00 -0.04 -0.06 0.07 -0.07 0.10 0.01 -0.04 -0.03 0.33 -0.02 -0.05 -0.03 -0.01 -0.06 0.10 0.17 0.16 -0.29 0.24 0.14 -0.18 -0.04 -0.05 -0.06 0.13 0.10 -0.12 -0.08 0.13 -0.01 -0.07 0.05 0.01 -0.07 -0.15 0.04 -0.08 -0.13 0.05 -0.03 -0.04 0.31 0.02 -0.01 0.27 0.13 -0.16 -0.14 0.08 -0.10 -0.09 0.19 -0.13 -0.05 -0.03 0.05 0.18 -0.01 0.01 0.20 -0.01 0.03 0.13 -0.04 0.03 -0.06 -0.01 0.08 0.14 -0.07 0.01 -0.10 -0.04 -0.02 -0.00 -0.01 0.00 0.03 -0.07 0.03 -0.04 0.02 -0.06 0.06 -0.05 -0.05 -0.01 0.05 -0.01 -0.02 0.09 0.18 -0.05 -0.12 -0.02 -0.18 0.06 0.06 0.03 -0.10 0.39 0.11 -0.09 0.44 -0.00 0.00 0.02 -0.01 0.04 -0.00 -0.07 -0.05 0.35 0.10 -0.02 -0.03 -0.03 -0.04 -0.04 -0.19 0.02 -0.08 -0.10 0.06 -0.01 -0.09 0.03 -0.04 -0.10 0.09 0.09 0.03 0.03 0.04 0.05 0.05 -0.06 -0.03 0.06 -0.06 0.03 0.03 -0.08 -0.13 0.14 -0.11 0.09 0.10 -0.10 0.10 0.04 -0.04 0.08 -0.06 -0.19 0.06 -0.06 -0.23 -0.01 -0.03 -0.16 0.09 0.00 -0.03 0.00 -0.03 -0.07 -0.03 0.00 -0.00 -0.01 0.03 -0.04 0.02 0.02 0.00 0.01 0.04 0.02 -0.00 0.05 0.04 0.06 -0.19 -0.04 -0.07 -0.10 -0.11 -0.10 -0.04 0.16 0.06 -0.02 0.20 0.04 -0.04 -0.04 0.06 0.01 -0.05 0.14 -0.01 0.12 0.01 -0.06 -0.07 0.02 -0.15 -0.05 -0.08 -0.15 0.11 -0.07 0.09 -0.07 0.15 0.21 -0.03 0.14 -0.15 -0.15 -0.10 -0.06 -0.08 -0.10 0.06 -0.06 -0.04 0.10 -0.11 0.02 -0.01 -0.10 -0.05 0.05 -0.03 0.07 0.04 -0.04 0.07 0.01 -0.01 0.04 0.16 0.35 -0.12 0.13 0.46 -0.02 0.08 0.26 -0.08 -0.02 -0.01 -0.00 0.00 0.04 -0.07 -0.04 -0.05 0.07 -0.01 0.04 0.07 0.01 -0.09 -0.06 0.86 0.20 -0.11 -0.02 0.08 -0.03 0.05 0.02 -0.02 0.06 -0.02 -0.01 0.02 0.00 -0.02 -0.02 -0.07 -0.01 -0.01 0.03 0.02 0.15 -0.01 0.05 -0.04 0.07 0.10 -0.12 -0.14 -0.23 -0.00 -0.00 -0.00 -0.02 -0.05 -0.03 -0.01 0.00 -0.01 0.03 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.00 0.05 0.01 0.00 0.02 0.01 -0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.02 0.02 0.04 -0.04 0.07 -0.03 0.04 -0.00 0.01 0.01 -0.02 0.05 0.01 -0.03 -0.03 0.04 -0.00 -0.01 -0.00 0.16 0.18 0.05 0.21 -0.18 0.06 -0.18 0.13 -0.09 -0.21 -0.21 -0.04 -0.42 -0.42 0.06 0.01 0.17 -0.01 -0.07 -0.05 0.03 -0.08 0.03 0.04 0.01 0.08 0.01 -0.01 0.01 0.07 0.02 0.00 -0.01 0.08 -0.02 -0.05 -0.07 0.11 -0.21 -0.01 -0.06 0.07 0.00 -0.03 -0.00 0.00 0.24 -0.00 -0.00 -0.02 -0.00 0.03 -0.06 -0.02 -0.01 -0.02 0.01 0.01 -0.00 -0.08 -0.02 0.01 -0.01 0.02 -0.07 -0.14 -0.08 -0.02 0.04 0.02 -0.02 0.00 0.11 0.03 -0.03 -0.09 0.06 0.11 -0.02 0.06 -0.00 0.03 -0.07 -0.09 0.14 0.15 0.16 -0.03 -0.02 -0.00 -0.01 -0.02 0.12 0.11 0.05 -0.09 -0.02 -0.09 -0.09 -0.13 0.06 0.08 0.52 0.48 -0.09 -0.00 0.15 -0.03 0.13 0.03 -0.05 0.05 0.00 -0.00 0.01 -0.00 -0.02 -0.08 -0.19 -0.02 0.02 0.01 -0.00 0.16 -0.03 0.01 -0.12 0.15 0.24 -0.07 -0.14 -0.07 -0.00 -0.01 0.00 -0.07 -0.08 -0.11 -0.00 -0.01 0.00 0.05 -0.01 -0.01 0.00 -0.01 0.01 -0.06 -0.05 0.03 -0.01 -0.00 0.01 -0.03 -0.01 -0.18 0.01 0.01 0.08 -0.00 0.00 -0.01 0.07 0.14 -0.07 0.15 -0.07 0.17 -0.01 0.02 0.00 -0.02 0.04 0.01 -0.02 -0.01 0.04 -0.02 0.01 0.01 -0.01 0.01 0.01 0.00 0.01 -0.02 0.00 -0.02 0.01 0.00 0.00 -0.01 0.12 0.04 -0.01 -0.04 -0.19 -0.04 -0.03 0.04 0.01 -0.01 -0.03 0.00 0.01 -0.00 -0.01 0.04 0.07 -0.08 0.00 0.00 -0.00 -0.05 0.02 0.01 0.09 -0.06 0.07 0.03 0.04 -0.03 0.01 -0.00 0.02 -0.07 0.44 -0.10 -0.00 0.01 -0.00 -0.02 -0.04 -0.01 -0.01 0.00 0.01 -0.09 -0.05 0.04 -0.00 0.01 -0.02 0.30 -0.32 0.31 -0.39 -0.16 0.02 0.01 -0.01 0.00 -0.08 0.06 -0.00 -0.04 0.03 0.01 0.00 -0.01 0.00 0.10 -0.24 -0.14 0.25 0.18 0.11 0.02 -0.00 -0.00 0.03 -0.01 0.00 0.01 -0.01 -0.00 -0.01 0.02 -0.02 -0.04 -0.01 0.02 -0.00 0.04 -0.00 0.03 0.02 0.05 0.07 0.12 -0.06 -0.01 0.05 0.01 -0.00 -0.00 0.00 -0.02 -0.03 0.02 0.00 -0.00 0.00 0.08 -0.02 -0.01 -0.02 0.03 0.05 -0.04 -0.07 0.02 0.01 0.03 -0.00 0.01 -0.29 0.01 -0.00 -0.00 0.00 -0.03 0.05 0.02 0.00 -0.00 -0.01 0.09 0.06 -0.07 -0.01 0.00 -0.01 0.18 -0.13 0.54 -0.21 -0.10 -0.16 0.01 0.00 0.00 -0.29 -0.17 0.12 0.13 -0.12 -0.34 -0.01 0.01 0.00 -0.08 0.19 0.14 -0.21 -0.14 -0.15 0.02 0.01 -0.02 0.01 -0.03 -0.00 -0.03 -0.00 0.01 0.02 0.02 0.00 0.01 0.01 -0.01 -0.15 -0.04 -0.01 -0.16 0.36 -0.34 0.15 0.02 -0.03 -0.05 -0.09 -0.00 -0.01 -0.01 0.01 -0.11 -0.21 0.01 0.00 -0.00 -0.00 -0.09 0.03 0.03 -0.18 0.13 0.02 0.06 0.09 0.05 0.01 0.01 0.01 -0.09 0.01 -0.15 0.00 -0.01 0.01 0.39 -0.21 -0.13 -0.00 -0.00 0.00 0.15 0.11 0.04 0.00 0.00 -0.00 0.11 -0.13 -0.00 -0.14 -0.05 0.06 0.00 0.00 -0.00 0.03 0.11 -0.04 0.08 -0.03 0.12 -0.01 -0.00 0.00 -0.12 0.15 -0.14 -0.05 -0.12 0.31 0.02 0.03 -0.00 -0.02 -0.03 -0.00 -0.02 0.03 0.04 0.04 0.00 -0.02 -0.01 -0.01 -0.01 0.01 -0.03 0.01 0.12 0.41 0.14 -0.10 -0.10 0.07 -0.16 0.23 0.09 0.00 -0.00 -0.01 -0.07 -0.19 0.17 0.00 0.00 0.01 0.20 -0.07 -0.17 -0.20 0.13 -0.17 -0.10 -0.18 0.09 -0.00 -0.01 0.01 0.02 0.26 0.06 -0.00 -0.01 -0.02 -0.09 -0.07 -0.01 -0.00 -0.00 0.01 -0.02 -0.01 -0.30 0.00 0.00 -0.00 -0.04 0.07 0.07 0.06 0.03 0.02 0.00 0.00 -0.01 -0.08 -0.09 0.04 0.17 -0.12 -0.15 0.00 -0.00 0.00 0.12 -0.22 -0.01 0.19 0.16 0.01 0.01 -0.03 -0.01 0.04 -0.01 -0.02 -0.04 -0.02 -0.03 -0.02 0.03 0.03 0.02 0.02 0.03 -0.07 0.06 -0.02 0.13 0.03 0.23 0.14 0.05 -0.05 -0.16 0.23 0.08 -0.00 -0.00 0.00 -0.03 -0.05 -0.05 0.00 -0.01 0.01 0.10 -0.04 -0.14 -0.03 0.03 0.04 -0.04 -0.09 0.15 0.01 0.01 -0.00 -0.06 -0.10 -0.12 -0.00 -0.00 -0.01 -0.22 0.04 0.05 0.00 -0.01 0.00 0.08 0.06 -0.32 -0.01 0.00 -0.00 0.15 -0.23 -0.12 -0.23 -0.09 0.08 -0.00 -0.01 -0.01 0.23 0.25 -0.14 -0.12 0.12 0.38 0.00 0.00 -0.00 0.02 0.03 0.17 -0.07 -0.03 -0.17 0.02 -0.07 -0.03 0.10 -0.02 -0.01 -0.07 -0.03 -0.06 -0.05 0.05 0.04 -0.03 0.02 0.06 0.06 0.25 -0.08 -0.10 -0.24 -0.12 0.04 -0.03 -0.00 -0.24 0.07 0.07 0.00 0.01 -0.01 0.02 0.08 -0.14 0.01 -0.01 -0.01 -0.08 0.02 0.01 0.11 -0.03 0.22 0.07 0.08 0.18 -0.01 -0.02 0.01 -0.08 0.20 -0.11 -0.00 0.01 0.01 0.07 -0.04 -0.02 -0.01 -0.00 0.01 0.14 0.11 -0.23 0.02 -0.00 0.00 -0.17 0.24 -0.04 0.27 0.12 0.07 -0.01 0.00 0.01 -0.21 -0.12 0.09 0.20 -0.16 -0.23 0.00 -0.00 -0.00 0.03 -0.11 -0.15 0.14 0.09 0.13 0.02 0.01 -0.04 0.01 -0.03 0.02 -0.03 -0.04 0.03 0.04 0.05 0.00 -0.04 0.02 -0.04 -0.12 0.01 -0.05 0.16 -0.06 0.27 0.29 0.02 -0.07 0.25 -0.17 -0.10 -0.00 0.02 0.01 -0.09 -0.15 -0.04 -0.00 0.00 0.00 -0.18 0.05 -0.08 -0.12 0.11 0.01 0.09 0.16 -0.05 -0.00 -0.01 0.01 -0.18 -0.02 -0.29 0.01 -0.01 -0.01 -0.28 0.05 0.06 -0.00 0.00 -0.01 -0.17 -0.12 0.34 0.01 0.00 -0.00 -0.01 0.01 -0.05 0.03 0.03 0.16 -0.01 -0.00 0.00 -0.09 0.06 -0.00 0.27 -0.17 0.00 0.01 0.01 0.00 0.07 -0.09 0.02 0.06 0.08 -0.11 0.03 0.04 0.04 -0.06 -0.02 -0.05 0.02 0.10 0.08 0.02 -0.01 -0.08 -0.01 -0.10 0.02 -0.00 -0.23 0.11 -0.06 -0.33 -0.03 0.38 0.04 -0.10 -0.18 0.12 0.07 -0.00 0.02 0.02 0.01 0.11 -0.31 0.01 -0.00 -0.00 0.10 -0.03 0.04 0.14 -0.07 0.17 -0.05 -0.10 0.04 -0.00 -0.01 0.01 -0.23 -0.11 -0.38 -0.01 0.02 0.01 -0.02 0.05 0.02 0.00 -0.00 0.01 0.10 0.07 -0.24 0.00 -0.00 -0.01 -0.04 0.04 -0.08 0.06 0.04 0.19 -0.01 -0.00 0.01 -0.11 0.11 -0.01 0.06 -0.04 0.04 0.00 -0.01 -0.01 -0.01 0.02 -0.02 0.01 -0.03 0.11 0.03 0.05 -0.08 -0.03 -0.08 0.09 -0.03 -0.06 0.07 0.15 0.07 -0.03 -0.15 0.04 -0.08 0.00 0.16 -0.14 -0.11 -0.43 -0.10 -0.30 -0.00 0.06 -0.16 0.03 0.04 0.02 0.00 0.00 0.10 0.18 -0.01 0.02 -0.01 -0.01 0.11 -0.02 0.17 0.15 -0.11 -0.05 -0.03 -0.09 0.01 0.00 0.00 -0.02 0.17 0.07 0.27 -0.01 0.02 0.01 0.04 0.14 0.03 -0.01 -0.00 0.01 0.30 0.22 -0.16 -0.00 -0.00 0.01 0.03 -0.06 -0.07 -0.06 -0.04 -0.10 -0.01 -0.00 -0.01 0.15 0.09 -0.07 0.01 0.01 0.18 0.00 -0.01 -0.01 -0.05 0.08 -0.03 -0.06 -0.07 0.01 0.09 -0.03 0.05 0.09 -0.12 -0.10 -0.08 0.11 0.03 -0.04 0.09 -0.09 -0.06 -0.07 0.16 0.01 0.01 0.12 -0.01 0.00 -0.03 -0.30 0.00 0.06 0.26 -0.27 -0.12 0.02 0.01 -0.01 0.01 -0.03 0.12 -0.01 0.02 -0.01 0.13 -0.02 0.17 -0.03 0.05 -0.02 -0.09 -0.11 -0.08 -0.00 0.00 -0.01 0.17 0.12 0.28 -0.00 -0.00 -0.01 0.04 0.13 0.02 -0.00 0.00 -0.02 -0.12 -0.09 0.44 -0.01 -0.00 0.01 0.07 -0.11 -0.03 -0.12 -0.07 -0.11 -0.01 -0.00 -0.01 0.21 0.08 -0.08 -0.01 0.03 0.20 0.01 -0.02 0.01 0.03 -0.09 -0.08 0.04 0.04 -0.12 -0.01 -0.00 -0.01 0.01 0.01 0.01 -0.01 -0.03 -0.02 -0.00 -0.00 0.03 0.02 0.05 -0.00 -0.24 -0.06 0.02 -0.02 0.04 -0.03 0.14 -0.08 0.00 0.06 -0.14 -0.05 -0.00 -0.00 0.01 -0.01 0.01 -0.10 -0.01 0.01 -0.01 0.54 -0.14 0.26 0.01 -0.02 -0.01 -0.30 -0.45 -0.13 -0.00 0.00 0.01 -0.08 0.04 -0.14 -0.01 0.01 -0.01 0.08 0.23 0.04 -0.01 -0.00 -0.01 0.05 0.03 0.18 0.00 0.00 -0.01 -0.01 0.03 0.02 0.04 0.03 0.11 0.01 -0.00 0.01 -0.08 0.01 0.02 -0.05 0.03 -0.04 0.00 -0.01 0.01 -0.01 -0.05 -0.15 0.04 0.03 -0.00 0.01 -0.01 -0.00 0.01 -0.02 0.01 -0.00 0.00 0.00 0.01 0.02 -0.01 -0.03 0.00 0.01 0.05 0.06 -0.01 0.10 0.30 0.12 0.01 -0.27 0.11 0.19 0.01 -0.04 -0.01 -0.02 0.00 0.09 0.23 -0.23 -0.00 0.00 0.02 -0.00 -0.01 -0.22 0.18 -0.16 0.03 -0.02 -0.01 -0.07 0.00 -0.00 0.00 -0.04 0.33 -0.07 -0.00 -0.00 -0.01 -0.10 -0.24 -0.05 -0.01 -0.01 -0.01 0.11 0.07 0.11 0.00 -0.01 -0.02 -0.04 0.07 0.12 0.08 0.05 0.18 0.01 -0.00 0.01 -0.13 0.04 0.02 -0.27 0.17 -0.03 0.01 -0.01 -0.01 -0.07 0.20 0.17 -0.15 -0.16 0.05 -0.01 -0.00 0.01 -0.01 0.03 -0.01 0.02 0.01 -0.01 -0.03 -0.04 0.01 0.04 -0.01 0.01 -0.01 -0.07 0.05 0.06 -0.08 0.12 -0.16 -0.18 0.10 -0.02 -0.12 -0.03 0.01 0.02 -0.00 -0.03 -0.06 -0.04 -0.00 0.00 0.00 -0.03 0.01 0.04 -0.03 0.03 -0.10 0.02 0.04 -0.04 -0.00 0.00 -0.01 0.07 0.26 0.11 -0.00 -0.00 -0.01 -0.12 0.09 0.04 -0.02 -0.00 -0.01 0.42 0.31 0.07 0.01 0.00 0.00 0.05 -0.08 -0.10 -0.06 -0.02 0.12 -0.03 -0.00 -0.00 -0.09 0.15 -0.04 0.48 -0.30 0.09 0.02 -0.02 -0.00 -0.08 0.15 0.00 -0.12 -0.12 -0.08 -0.00 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.08 0.04 -0.01 0.11 -0.01 0.20 0.10 0.12 -0.06 -0.12 -0.22 -0.03 -0.01 -0.00 -0.01 -0.01 -0.08 0.25 0.01 0.01 0.01 -0.07 0.03 -0.00 -0.11 0.08 -0.01 0.04 0.07 -0.01 0.00 -0.01 0.01 -0.07 -0.04 -0.12 -0.00 -0.01 -0.01 -0.17 0.09 0.05 -0.03 -0.00 -0.00 0.46 0.34 0.10 -0.01 0.00 -0.00 -0.03 0.05 0.06 0.03 0.01 -0.07 0.02 0.00 -0.00 0.14 -0.18 0.04 -0.35 0.22 -0.11 0.01 -0.01 0.00 -0.03 -0.05 -0.26 0.10 0.06 0.08 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.03 -0.01 0.02 -0.06 -0.28 -0.06 0.02 0.17 -0.07 0.18 0.13 -0.01 -0.01 0.01 -0.01 0.01 -0.04 0.38 -0.00 0.00 0.00 0.10 -0.03 -0.03 -0.06 0.05 -0.04 -0.07 -0.11 -0.07 0.01 -0.02 0.01 -0.11 0.32 -0.19 -0.00 0.03 0.00 -0.04 -0.17 -0.04 0.00 -0.00 -0.01 -0.03 -0.03 -0.01 0.01 0.02 0.01 0.04 -0.09 -0.32 -0.10 -0.03 -0.01 -0.01 0.00 0.01 0.15 -0.28 0.07 -0.01 -0.03 -0.23 0.00 -0.01 -0.01 -0.04 0.19 0.28 -0.13 -0.15 0.10 0.01 0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.05 0.01 0.00 -0.10 -0.21 -0.15 0.05 -0.17 0.06 -0.05 0.05 0.02 0.01 0.02 -0.00 -0.09 -0.22 0.15 0.00 -0.01 -0.01 -0.09 0.03 0.23 -0.22 0.17 -0.15 0.06 0.08 0.01 -0.00 -0.01 0.00 -0.07 0.28 -0.10 0.01 -0.00 0.00 0.12 0.18 0.03 0.01 0.01 -0.00 -0.05 -0.04 -0.09 -0.01 -0.02 -0.03 -0.09 0.16 0.36 0.14 0.07 0.20 0.03 -0.01 -0.01 -0.00 0.10 -0.04 -0.18 0.14 0.13 -0.00 -0.01 0.01 -0.00 0.06 0.17 -0.14 -0.05 -0.33 0.00 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 -0.10 -0.04 0.01 0.02 -0.29 0.09 -0.10 0.10 -0.02 0.12 0.04 -0.01 0.01 0.01 -0.01 -0.07 -0.15 0.02 -0.00 0.01 0.01 0.11 -0.04 -0.20 -0.09 0.11 0.10 -0.08 -0.12 -0.00 -0.00 -0.00 0.00 0.04 -0.02 0.07 -0.00 0.03 0.00 -0.17 -0.20 -0.02 -0.00 -0.01 -0.00 -0.03 -0.03 0.05 -0.01 -0.02 -0.01 -0.11 0.20 0.41 0.16 0.04 -0.19 0.00 0.00 -0.02 0.07 0.16 -0.08 0.07 -0.00 0.26 0.01 0.00 -0.03 -0.04 0.09 -0.02 0.05 -0.08 0.48 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.07 0.06 -0.04 0.10 -0.07 0.19 -0.01 -0.28 0.11 -0.28 -0.16 0.03 0.00 0.00 -0.01 -0.01 -0.03 0.06 -0.00 0.01 -0.01 0.02 0.00 0.06 -0.05 0.04 -0.05 0.02 0.02 0.30 0.00 0.02 -0.01 0.03 0.03 0.04 -0.01 -0.01 -0.01 -0.11 0.23 0.08 0.04 0.01 0.00 -0.31 -0.24 -0.01 0.00 0.01 -0.00 0.06 -0.09 -0.10 -0.07 -0.01 0.14 0.01 -0.00 0.01 -0.05 -0.06 0.03 -0.07 0.03 -0.11 0.02 -0.00 -0.02 -0.17 0.24 -0.26 -0.13 -0.22 0.34 0.01 0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.01 0.06 0.01 0.01 -0.00 0.12 -0.02 0.06 0.19 -0.08 -0.24 -0.24 -0.00 -0.02 -0.01 0.00 0.13 0.25 0.23 -0.00 0.01 -0.00 0.08 -0.02 -0.10 0.19 -0.19 -0.12 -0.03 -0.05 0.28 0.01 -0.02 0.01 -0.11 0.13 -0.18 -0.00 0.00 0.00 0.02 -0.16 -0.05 0.02 0.01 -0.01 -0.09 -0.07 0.10 -0.01 -0.01 -0.01 -0.07 0.11 0.22 0.06 0.01 -0.09 -0.03 0.01 -0.01 0.27 -0.04 -0.05 0.23 -0.12 0.17 0.01 0.00 0.03 -0.07 0.07 -0.17 -0.12 -0.04 -0.26 0.00 -0.00 -0.02 -0.07 0.05 0.02 -0.01 -0.04 -0.03 0.05 0.04 -0.03 0.04 -0.06 0.05 -0.08 -0.04 0.01 0.03 0.10 0.03 -0.17 0.29 -0.08 -0.05 -0.09 -0.01 0.02 -0.01 -0.01 -0.11 -0.21 -0.29 -0.01 0.01 -0.01 0.02 -0.00 0.00 -0.06 0.18 0.55 0.00 -0.00 0.24 -0.01 -0.03 0.01 0.03 0.32 0.07 0.00 -0.01 -0.00 -0.02 0.14 0.05 0.01 0.00 -0.01 -0.04 -0.03 0.07 0.01 -0.00 0.02 -0.04 0.04 -0.12 0.02 -0.03 -0.26 0.01 0.00 0.01 -0.10 0.02 0.02 -0.09 0.06 -0.05 0.00 -0.01 0.00 -0.02 0.07 0.07 -0.09 -0.05 -0.16 0.02 0.04 0.05 -0.10 0.07 0.03 -0.06 -0.12 -0.13 0.10 0.08 -0.07 0.04 -0.07 0.17 0.23 -0.15 0.27 -0.05 -0.21 -0.05 0.09 -0.32 0.11 0.12 0.09 -0.00 -0.00 0.02 0.00 0.03 0.03 0.20 -0.00 0.00 0.01 -0.03 0.00 -0.14 -0.04 -0.04 -0.39 -0.02 -0.02 -0.14 0.00 0.03 -0.01 0.04 -0.33 0.04 -0.00 0.02 0.01 0.00 -0.16 -0.04 -0.01 -0.01 0.01 0.02 0.01 -0.01 -0.00 0.00 -0.01 0.05 -0.06 0.02 -0.01 0.03 0.30 0.00 -0.00 -0.00 -0.03 0.01 -0.00 0.04 -0.03 -0.03 -0.00 0.02 -0.00 0.02 -0.08 -0.10 0.09 0.06 0.17 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.02 -0.01 -0.01 0.01 -0.00 0.00 -0.02 0.05 0.07 -0.06 -0.10 -0.24 -0.13 -0.07 0.07 -0.02 -0.07 -0.18 -0.03 0.01 0.00 0.01 -0.05 -0.11 -0.06 -0.00 0.02 0.00 0.12 -0.04 -0.31 -0.12 0.07 -0.20 -0.07 -0.13 0.39 -0.00 0.00 -0.01 0.06 -0.11 0.09 0.00 0.03 0.01 -0.02 -0.35 -0.08 0.00 0.00 -0.02 0.06 0.04 0.19 0.01 0.00 0.01 0.03 -0.06 -0.16 -0.02 0.01 0.16 0.02 -0.01 0.00 -0.34 0.16 0.01 -0.15 0.09 -0.08 -0.00 0.01 0.02 0.03 -0.06 -0.01 0.00 0.07 -0.22 -0.00 -0.03 -0.04 -0.02 0.02 0.00 0.01 0.01 0.02 0.00 -0.00 0.00 0.02 -0.03 -0.01 -0.04 0.13 -0.12 -0.06 -0.02 -0.09 0.10 -0.33 0.11 0.29 0.10 -0.05 -0.01 0.01 -0.02 0.02 0.04 0.09 -0.02 0.01 -0.02 0.05 -0.02 -0.11 0.06 0.00 0.21 -0.01 -0.03 0.54 -0.00 0.02 -0.00 0.01 -0.10 0.01 0.00 -0.01 0.01 0.11 0.19 0.03 -0.02 -0.01 -0.01 0.12 0.09 0.15 -0.01 0.00 -0.01 0.03 -0.03 0.11 -0.03 0.00 0.08 -0.01 0.01 0.00 0.30 -0.19 0.01 0.07 -0.05 -0.01 -0.01 -0.00 -0.02 0.10 -0.11 0.22 0.11 0.09 0.06 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.01 0.08 0.06 -0.02 0.07 0.12 0.09 0.00 0.13 -0.05 -0.09 -0.13 -0.02 -0.00 -0.01 0.02 0.03 0.06 -0.03 -0.01 -0.00 -0.03 0.03 0.02 0.57 -0.00 -0.07 -0.28 0.03 0.04 0.26 0.00 -0.00 0.00 -0.02 -0.03 -0.04 0.00 0.00 -0.02 -0.10 -0.14 -0.04 0.00 0.01 -0.02 0.04 0.03 0.05 0.00 -0.00 0.01 -0.02 0.02 0.00 0.02 -0.01 -0.10 0.00 -0.00 -0.00 -0.13 0.10 -0.01 -0.00 0.00 0.03 -0.01 -0.00 -0.03 0.13 -0.04 0.49 0.12 0.04 0.28 -0.01 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.01 0.01 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.07 0.04 -0.05 0.02 0.12 0.02 -0.14 0.37 -0.13 0.16 0.13 -0.00 -0.01 -0.01 -0.02 0.11 0.15 0.46 -0.01 -0.00 -0.00 -0.01 -0.00 -0.02 0.11 -0.07 0.13 0.02 0.03 0.05 0.01 -0.02 -0.01 0.04 -0.02 0.04 -0.00 -0.02 -0.00 0.06 0.24 0.05 -0.01 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.00 -0.01 0.00 0.00 0.02 0.04 0.06 0.44 0.01 -0.02 -0.02 -0.33 0.26 -0.05 -0.01 0.00 0.05 -0.00 -0.00 -0.01 -0.02 0.01 -0.05 0.02 -0.02 0.12 -0.01 -0.03 -0.04 -0.01 0.01 0.00 0.01 0.01 0.02 0.01 0.01 -0.00 0.01 -0.01 0.00 -0.17 0.02 -0.05 0.02 -0.02 0.03 -0.03 -0.18 0.07 -0.31 -0.22 0.01 -0.00 0.01 -0.03 0.01 -0.02 0.21 0.01 -0.00 0.01 0.03 0.01 0.22 0.05 0.07 0.46 -0.02 -0.02 -0.25 -0.00 0.01 -0.01 0.07 -0.12 0.12 0.00 0.02 -0.01 -0.14 -0.43 -0.10 0.01 0.01 -0.01 -0.04 -0.02 -0.02 -0.01 0.00 -0.02 0.04 -0.04 0.06 -0.01 0.03 0.31 -0.00 -0.00 -0.00 0.09 -0.06 -0.00 0.02 -0.02 -0.02 -0.00 0.01 0.01 0.06 -0.06 0.12 0.01 0.04 -0.09 -0.03 0.22 0.11 0.07 -0.06 -0.02 -0.02 -0.05 -0.05 -0.02 -0.03 0.01 -0.03 0.04 -0.04 0.25 -0.44 0.34 -0.01 0.04 -0.03 -0.08 0.12 -0.05 -0.14 -0.16 -0.02 0.00 -0.00 -0.01 -0.01 -0.03 -0.03 0.00 0.01 -0.00 0.01 -0.01 -0.12 0.03 0.05 0.34 0.01 -0.00 0.21 -0.00 -0.01 -0.01 0.07 -0.04 0.11 0.00 -0.01 0.01 0.03 0.13 0.03 0.00 0.01 -0.01 0.06 0.05 0.09 -0.01 0.00 -0.02 0.01 -0.01 0.03 0.04 0.06 0.34 -0.00 0.01 0.01 0.12 -0.09 0.01 -0.02 0.00 -0.05 -0.00 -0.01 -0.02 0.07 -0.01 0.30 0.04 0.03 0.08 0.12 0.01 0.05 -0.03 0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 0.01 -0.01 -0.00 -0.03 -0.00 0.08 -0.08 0.06 0.02 0.09 -0.12 0.24 -0.08 0.29 0.24 -0.00 0.01 -0.00 0.01 -0.05 -0.07 -0.28 -0.01 -0.00 -0.02 -0.00 0.01 0.35 -0.05 0.03 -0.04 0.02 0.02 0.17 -0.00 -0.01 -0.01 0.07 -0.02 0.11 -0.00 0.01 -0.01 -0.11 -0.24 -0.05 -0.01 -0.01 0.01 0.00 -0.00 -0.06 -0.01 0.00 -0.02 0.02 -0.01 0.07 0.00 0.05 0.39 -0.01 0.01 0.01 0.27 -0.19 0.02 0.00 -0.01 -0.07 0.01 0.01 0.02 -0.09 0.05 -0.32 -0.06 -0.04 -0.06 -0.06 0.05 0.03 0.03 -0.02 -0.01 0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.02 0.07 -0.14 0.10 0.04 -0.00 0.06 0.09 -0.25 0.09 0.28 0.24 -0.00 -0.01 0.01 -0.02 0.03 0.02 0.27 -0.01 -0.00 -0.03 0.01 0.01 0.33 0.06 0.01 0.23 0.02 0.01 0.25 -0.00 0.01 0.01 -0.04 -0.01 -0.05 0.00 0.01 -0.01 -0.10 -0.27 -0.06 -0.01 -0.01 0.01 0.03 0.02 -0.04 0.00 -0.00 0.02 -0.01 -0.00 -0.10 0.00 -0.03 -0.32 0.01 -0.01 -0.01 -0.24 0.17 -0.02 -0.02 0.02 0.05 0.01 0.01 0.02 -0.07 0.01 -0.31 -0.05 -0.01 -0.16 0.35 -0.07 0.27 -0.07 0.04 -0.01 -0.04 -0.03 -0.04 -0.04 -0.01 -0.00 -0.05 0.03 -0.12 -0.09 0.11 -0.17 -0.02 0.02 -0.03 0.10 -0.27 0.09 -0.13 -0.15 -0.01 -0.00 0.01 -0.03 0.06 0.06 0.38 0.00 0.01 0.01 0.00 -0.01 -0.11 0.07 -0.01 0.29 0.00 -0.01 -0.09 0.00 0.02 0.01 -0.05 -0.02 -0.07 0.00 -0.01 0.00 0.04 0.11 0.02 0.00 0.01 -0.00 0.00 0.01 0.03 0.01 -0.00 0.02 -0.01 -0.01 -0.14 -0.00 -0.04 -0.32 0.01 -0.01 -0.01 -0.25 0.24 -0.05 -0.02 0.02 0.06 -0.00 -0.00 -0.01 0.06 -0.04 0.21 0.03 0.03 0.08 0.37 0.46 -0.45 -0.04 -0.01 0.03 -0.02 -0.04 0.01 -0.16 -0.14 0.11 0.02 -0.11 0.14 -0.04 0.23 -0.09 -0.02 -0.05 -0.03 0.08 -0.18 0.07 0.08 0.01 -0.00 -0.01 -0.01 -0.00 0.06 0.10 0.15 0.01 -0.00 0.01 -0.08 0.02 -0.03 0.03 0.00 0.01 -0.02 0.01 -0.16 0.00 0.01 0.00 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.01 0.00 -0.00 0.02 -0.01 -0.01 -0.13 0.00 -0.03 -0.26 0.01 -0.01 -0.01 -0.19 0.13 -0.01 -0.12 0.08 0.02 0.00 0.00 0.01 0.01 -0.04 -0.03 -0.04 -0.00 -0.08 -0.10 0.16 0.15 0.03 -0.03 -0.02 0.00 -0.02 -0.02 0.01 -0.00 -0.01 0.04 -0.09 0.00 -0.39 0.66 -0.57 -0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.02 -0.00 -0.01 -0.06 -0.01 -0.01 -0.09 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.03 0.01 -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 -0.01 0.01 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.18 -0.12 0.35 0.49 0.05 -0.14 -0.02 0.02 0.01 -0.01 0.01 -0.00 -0.06 -0.13 0.04 -0.01 -0.00 0.00 0.07 -0.02 -0.02 0.12 -0.11 -0.02 0.04 0.07 -0.01 -0.04 -0.01 -0.01 0.20 0.16 0.35 -0.04 0.01 -0.01 0.46 -0.07 -0.11 0.00 -0.00 -0.00 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.07 -0.09 0.00 0.11 0.05 -0.03 0.00 0.00 -0.00 -0.02 -0.02 0.01 -0.01 0.01 0.02 -0.01 -0.02 0.00 -0.08 0.16 0.03 0.13 0.12 -0.04 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 0.00 -0.07 0.03 -0.13 -0.07 0.00 0.02 0.19 -0.28 -0.09 -0.00 0.01 0.00 -0.04 -0.09 0.01 -0.04 -0.01 0.00 0.38 -0.11 -0.05 0.08 -0.06 -0.02 0.19 0.32 -0.01 0.00 -0.00 0.00 -0.04 -0.01 -0.06 0.01 -0.00 0.01 -0.16 0.01 0.04 -0.01 0.02 0.02 -0.02 -0.01 -0.30 -0.04 0.01 0.00 0.23 -0.30 0.02 0.39 0.16 -0.06 -0.00 -0.01 0.01 0.07 0.12 -0.06 -0.01 -0.01 -0.13 -0.00 -0.01 0.00 -0.06 0.12 0.01 0.09 0.08 -0.03 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.01 -0.05 0.01 0.01 -0.16 0.24 0.08 0.00 -0.01 0.00 0.05 0.10 -0.01 0.03 0.01 -0.00 -0.36 0.11 0.05 -0.08 0.07 0.01 -0.18 -0.30 0.00 0.00 -0.00 0.00 -0.03 -0.00 -0.05 0.00 -0.00 -0.00 -0.03 0.01 0.01 0.01 -0.01 -0.02 0.00 -0.00 0.25 -0.04 0.01 0.00 0.27 -0.35 0.03 0.46 0.19 -0.08 -0.01 -0.01 0.01 0.09 0.15 -0.07 0.00 -0.02 -0.15 -0.00 -0.01 0.00 -0.06 0.11 0.00 0.08 0.07 -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 0.08 -0.05 0.15 -0.21 -0.01 0.06 -0.20 0.30 0.10 -0.00 0.02 -0.00 -0.09 -0.21 0.01 -0.02 -0.01 0.00 0.24 -0.07 -0.01 0.16 -0.13 -0.01 0.14 0.23 -0.05 0.02 0.00 0.01 -0.09 -0.05 -0.15 -0.02 0.01 -0.01 0.21 -0.03 -0.05 0.01 -0.02 -0.03 0.03 0.02 0.33 0.00 -0.00 0.00 -0.02 0.03 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 0.03 0.17 0.28 -0.13 -0.03 -0.02 -0.31 0.00 0.02 -0.00 0.12 -0.23 -0.01 -0.17 -0.16 0.03 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.08 0.05 -0.16 0.00 0.00 -0.00 -0.23 0.35 0.12 -0.00 0.01 0.00 -0.04 -0.07 0.00 -0.02 -0.01 0.00 0.23 -0.07 0.01 0.06 -0.05 -0.01 0.13 0.22 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.02 -0.00 0.01 -0.21 0.02 0.05 0.01 -0.02 -0.03 0.01 0.00 0.36 -0.01 0.01 0.00 0.07 -0.10 -0.03 0.09 0.05 0.01 0.01 0.02 -0.03 -0.23 -0.39 0.18 0.02 0.04 0.41 -0.00 -0.01 0.00 -0.06 0.11 -0.01 0.08 0.07 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.12 0.08 -0.24 0.20 -0.00 -0.05 -0.09 0.14 0.05 -0.00 0.01 0.00 -0.02 -0.04 0.03 -0.00 -0.00 0.00 0.03 -0.01 0.02 0.05 -0.05 -0.02 0.02 0.03 -0.02 -0.01 -0.00 -0.01 0.09 0.03 0.15 0.03 -0.01 0.01 -0.32 0.03 0.08 0.01 -0.01 -0.01 -0.02 -0.01 0.13 0.02 -0.01 -0.00 -0.16 0.20 0.02 -0.24 -0.11 0.01 -0.01 -0.01 0.03 0.17 0.30 -0.14 -0.02 -0.03 -0.31 -0.00 -0.04 0.00 -0.19 0.36 0.01 0.28 0.25 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.10 0.05 -0.20 0.44 0.04 -0.12 -0.03 0.05 0.01 0.00 -0.02 0.00 0.09 0.21 0.01 -0.01 -0.00 0.00 0.09 -0.02 -0.00 -0.16 0.12 -0.02 0.05 0.08 -0.01 -0.04 -0.01 -0.01 0.18 0.16 0.30 0.02 -0.00 0.01 -0.25 0.03 0.06 -0.00 -0.00 -0.00 0.03 0.02 0.06 -0.01 0.00 0.00 0.05 -0.07 0.01 0.09 0.04 -0.03 -0.00 -0.00 0.01 0.05 0.09 -0.04 0.01 -0.02 -0.08 0.01 0.04 -0.00 0.19 -0.36 -0.05 -0.31 -0.30 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 -0.01 -0.01 0.01 0.07 -0.09 0.14 -0.09 -0.02 0.03 -0.05 0.07 0.03 0.02 -0.05 0.00 0.24 0.51 -0.06 -0.02 -0.01 0.00 0.24 -0.08 -0.02 -0.46 0.39 0.05 0.14 0.22 -0.03 0.01 0.00 0.00 -0.04 -0.04 -0.07 -0.02 0.01 -0.01 0.20 -0.04 -0.05 0.00 -0.00 -0.01 -0.00 -0.00 0.07 0.00 -0.00 -0.00 -0.03 0.04 0.01 -0.04 -0.02 -0.00 -0.01 -0.00 0.00 0.02 0.05 -0.03 0.03 -0.02 -0.03 -0.00 -0.01 0.00 -0.07 0.14 0.02 0.12 0.12 -0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 0.00 0.03 -0.02 -0.03 -0.08 0.18 -0.17 0.78 0.00 0.00 -0.00 0.03 -0.01 -0.00 0.01 0.01 0.00 -0.06 -0.23 0.02 -0.04 -0.04 0.01 -0.12 0.09 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.05 0.07 -0.27 -0.01 0.01 -0.05 -0.05 0.07 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.03 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 0.33 0.16 -0.08 -0.03 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.10 -0.18 -0.47 -0.02 0.02 -0.07 -0.01 0.01 -0.00 0.28 -0.11 -0.03 -0.00 -0.00 -0.00 0.01 0.02 -0.00 -0.10 -0.09 0.02 0.00 -0.00 0.00 0.01 0.01 0.03 -0.06 0.01 0.05 -0.00 0.00 -0.00 0.01 -0.01 0.04 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.04 -0.05 0.01 -0.17 0.44 -0.04 -0.00 -0.01 -0.04 0.12 0.21 0.56 -0.03 -0.06 -0.01 0.00 0.00 -0.00 -0.04 -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 -0.02 0.00 0.02 0.12 0.21 0.55 -0.02 0.02 -0.09 -0.01 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.02 -0.08 0.01 0.22 0.26 -0.06 0.08 -0.05 -0.00 -0.01 -0.01 -0.03 0.04 -0.00 -0.04 0.00 -0.01 0.02 -0.05 0.08 -0.30 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.04 -0.03 0.01 0.01 -0.03 0.00 -0.00 -0.01 -0.04 0.12 0.21 0.56 -0.04 -0.06 -0.01 -0.00 -0.00 0.00 0.07 0.04 -0.01 -0.02 0.03 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.06 -0.00 -0.06 0.04 0.07 0.19 0.10 -0.10 0.45 -0.00 -0.01 0.00 -0.06 0.02 0.01 0.00 -0.01 0.00 0.02 0.09 -0.00 0.10 0.11 -0.02 -0.08 0.05 0.01 -0.00 -0.00 -0.01 0.02 -0.00 -0.02 -0.01 0.01 -0.04 0.12 -0.17 0.64 -0.01 0.00 -0.03 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.04 0.07 0.20 -0.01 -0.02 -0.00 0.02 0.02 -0.00 -0.36 -0.18 0.08 0.09 -0.08 -0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.05 0.00 0.03 0.02 0.04 0.10 0.01 -0.01 0.04 0.01 -0.02 0.00 -0.29 0.12 0.03 0.00 0.01 -0.00 -0.04 -0.17 0.01 0.15 0.16 -0.04 0.04 -0.02 -0.00 0.00 -0.00 -0.01 -0.05 0.00 0.02 0.00 -0.00 0.01 -0.03 0.05 -0.18 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.02 -0.04 0.00 -0.03 -0.05 0.01 -0.29 0.70 -0.07 0.00 0.00 0.02 -0.05 -0.10 -0.26 0.03 0.05 0.00 0.01 0.01 -0.00 -0.25 -0.13 0.06 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.05 -0.00 -0.04 0.02 0.04 0.10 -0.02 0.02 -0.10 0.00 -0.01 0.00 -0.13 0.05 0.01 -0.01 -0.01 0.00 0.06 0.23 -0.01 0.10 0.11 -0.02 0.06 -0.04 -0.00 -0.00 -0.00 -0.00 0.03 -0.00 -0.03 -0.01 0.01 -0.02 0.08 -0.11 0.41 0.00 -0.00 0.01 -0.01 0.03 0.00 0.01 -0.02 0.00 -0.02 -0.03 0.00 -0.12 0.29 -0.03 0.00 0.00 0.00 -0.01 -0.02 -0.04 0.00 0.01 -0.00 -0.04 -0.02 0.01 0.66 0.34 -0.15 0.00 -0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.04 0.00 0.02 -0.06 -0.12 -0.31 0.00 -0.01 0.03 -0.05 -0.03 0.01 0.29 -0.15 -0.03 -0.01 0.01 -0.00 -0.04 -0.13 0.01 0.52 0.62 -0.14 0.15 -0.09 -0.01 0.01 0.01 0.02 -0.04 0.00 0.03 0.00 0.00 -0.00 0.01 -0.01 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.06 -0.13 0.01 0.00 0.00 0.01 -0.03 -0.05 -0.15 -0.01 -0.02 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.06 -0.00 -0.04 0.08 0.14 0.36 0.01 -0.01 0.06 -0.04 0.03 0.00 0.73 -0.32 -0.08 -0.00 -0.01 0.00 0.04 0.16 -0.01 -0.12 -0.10 0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.02 0.04 -0.00 -0.03 -0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.09 0.22 -0.02 0.00 0.01 0.02 -0.05 -0.09 -0.25 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.03 -0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.02 -0.02 -0.03 -0.09 0.05 -0.05 0.23 0.00 -0.01 0.00 -0.12 0.05 0.01 -0.03 -0.04 0.00 0.21 0.79 -0.04 0.06 0.06 -0.01 0.29 -0.21 -0.01 0.00 0.00 0.00 -0.03 0.00 0.02 0.00 -0.00 0.02 -0.05 0.07 -0.28 -0.00 0.00 -0.01 -0.03 0.04 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.09 -0.05 0.02 -0.02 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.00 -0.00 -0.00 0.01 0.02 0.04 0.02 -0.02 0.09 0.01 0.01 -0.00 0.02 -0.00 -0.00 -0.04 0.05 0.00 -0.11 -0.30 0.02 -0.16 -0.19 0.04 0.75 -0.47 -0.04 -0.00 -0.00 -0.00 0.02 -0.00 -0.01 -0.00 0.00 -0.01 0.03 -0.04 0.14 0.00 -0.00 -0.01 -0.03 0.04 -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 0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.04 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 0.05 -0.00 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.02 0.03 -0.01 -0.05 0.03 0.00 -0.01 -0.00 0.00 0.08 -0.00 -0.05 -0.00 0.00 -0.00 0.01 -0.03 0.09 -0.00 0.00 -0.00 0.04 -0.06 0.00 0.01 0.00 -0.00 -0.08 -0.07 0.01 -0.01 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.04 -0.04 -0.01 -0.02 -0.04 0.01 -0.65 0.70 0.17 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.08 0.01 0.05 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.08 -0.00 -0.05 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.02 0.02 -0.00 -0.43 -0.35 0.07 0.04 -0.05 0.00 -0.03 -0.04 0.00 -0.00 -0.01 0.04 0.43 0.69 -0.08 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.04 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.00 -0.02 -0.01 -0.01 -0.02 -0.00 -0.01 -0.08 0.00 -0.00 -0.00 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 -0.03 0.02 0.00 -0.01 0.00 0.00 0.10 -0.00 -0.06 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.03 -0.05 0.01 -0.55 0.77 -0.01 0.01 0.01 -0.00 -0.16 -0.13 0.03 0.01 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.02 -0.09 -0.15 0.02 0.00 0.00 -0.00 -0.04 -0.03 0.01 -0.02 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.62 -0.05 -0.36 0.02 0.01 0.02 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 -0.04 0.00 0.02 0.02 -0.01 0.00 -0.00 -0.00 0.03 -0.00 -0.02 -0.52 0.00 0.32 -0.04 0.00 0.03 -0.03 0.01 -0.04 0.00 -0.01 0.00 -0.07 0.09 -0.00 -0.01 -0.00 0.00 0.10 0.09 -0.02 0.01 -0.02 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.02 0.13 0.21 -0.02 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.03 0.03 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.29 0.02 0.17 0.01 0.01 0.03 -0.00 -0.00 -0.02 -0.00 0.00 0.00 0.04 -0.02 -0.00 0.00 -0.00 -0.00 0.01 0.02 -0.00 0.01 0.01 -0.00 -0.03 0.02 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.00 -0.01 0.02 -0.01 0.04 0.01 -0.01 0.00 -0.15 0.21 -0.00 -0.03 -0.03 0.01 0.58 0.47 -0.09 -0.04 0.04 -0.00 -0.02 -0.03 -0.00 0.01 0.02 0.08 0.25 0.39 -0.05 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.07 0.08 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.50 -0.04 -0.28 -0.04 -0.04 -0.09 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.02 0.00 0.03 0.04 -0.01 0.01 -0.01 -0.00 -0.04 0.00 0.03 0.65 -0.00 -0.39 -0.03 0.00 0.02 -0.03 0.03 -0.09 -0.00 0.00 -0.00 0.04 -0.05 0.00 -0.01 -0.01 0.00 0.16 0.13 -0.03 -0.02 0.03 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.02 0.06 0.10 -0.01 -0.00 0.00 0.00 -0.04 -0.01 0.01 0.06 -0.06 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.03 -0.05 -0.15 0.55 0.82 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 0.03 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 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 -0.01 0.00 -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 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 5 9 9 9 8 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 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 229.09177 3347.73096 4109.65957 5316.57066 0.99998 0.00665 0.00162 -0.00666 0.9999 0.01228 -0.00153 -0.01229 0.99992 asymmetric 1 0.02587 0.02108 0.01629 0.53909 0.43915 0.33946 611039.3 65.30 84.50 90.79 94.01 103.58 116.16 123.32 129.12 132.72 147.51 168.83 184.67 185.55 228.04 244.95 267.95 276.87 288.01 310.01 322.00 342.21 345.16 358.24 365.55 432.84 505.25 546.98 588.82 615.17 640.35 649.27 664.69 687.71 719.34 721.93 736.24 750.13 776.82 809.83 819.41 829.85 881.46 896.29 955.97 970.73 1039.30 1052.14 1074.04 1094.36 1144.36 1170.07 1180.24 1197.37 1331.41 1430.96 1467.89 1490.24 1518.42 1679.12 2408.40 2445.86 2448.77 2468.88 2477.19 2486.13 2499.80 2508.05 4982.72 4986.55 5056.33 5078.06 5110.67 5130.27 5141.10 5155.45 5182.99 5235.53 5327.54 5436.13 5439.04 5445.76 5452.09 5461.55 5573.40 0.232733 0.257222 0.258166 0.180197 -1012.267932 -1012.243443 -1012.242499 -1012.320468 161.409 85.430 164.100 0.000 0.000 0.000 0.889 2.981 42.189 0.889 2.981 32.659 159.632 79.468 89.253 1 0.595 1.979 5.009 2 0.596 1.974 4.499 3 0.597 1.972 4.358 4 0.597 1.971 4.289 5 0.598 1.967 4.098 6 0.600 1.962 3.873 7 0.601 1.959 3.756 8 0.602 1.956 3.666 9 0.602 1.955 3.612 10 0.605 1.947 3.406 11 0.608 1.935 3.144 12 0.611 1.925 2.971 13 0.611 1.924 2.961 14 0.621 1.893 2.568 15 0.625 1.879 2.433 16 0.632 1.859 2.265 17 0.634 1.850 2.204 18 0.638 1.840 2.131 19 0.645 1.817 1.997 20 0.649 1.805 1.928 21 0.656 1.783 1.819 22 0.657 1.779 1.804 23 0.662 1.764 1.738 24 0.665 1.756 1.702 25 0.693 1.672 1.412 26 0.728 1.573 1.161 27 0.750 1.512 1.038 28 0.774 1.450 0.929 29 0.789 1.410 0.867 30 0.804 1.372 0.811 31 0.810 1.358 0.792 32 0.820 1.334 0.760 33 0.834 1.299 0.716 34 0.855 1.250 0.658 35 0.857 1.246 0.654 36 0.867 1.224 0.629 37 0.876 1.203 0.607 38 0.895 1.162 0.565 39 0.919 1.112 0.518 40 0.926 1.097 0.505 41 0.933 1.081 0.491 42 0.972 1.005 0.428 0.130422e-82 -82.884649 -190.848957 0.146155e+25 24.164812 55.641536 0.312567e-97 -97.505057 -224.513690 1 0.455673e+01 0.658653 1.516604 2 0.351679e+01 0.546146 1.257548 3 0.327142e+01 0.514736 1.185223 4 0.315823e+01 0.499443 1.150010 5 0.286393e+01 0.456962 1.052193 6 0.255049e+01 0.406624 0.936287 7 0.240050e+01 0.380302 0.875677 8 0.229116e+01 0.360056 0.829060 9 0.222803e+01 0.347921 0.801118 10 0.200074e+01 0.301190 0.693516 11 0.174264e+01 0.241208 0.555402 12 0.158899e+01 0.201121 0.463099 13 0.158122e+01 0.198992 0.458196 14 0.127612e+01 0.105891 0.243824 15 0.118362e+01 0.073212 0.168576 16 0.107611e+01 0.031856 0.073352 17 0.103912e+01 0.016667 0.038377 18 0.996037e+00 -0.001725 -0.003971 19 0.919735e+00 -0.036337 -0.083670 20 0.882405e+00 -0.054332 -0.125104 21 0.825203e+00 -0.083439 -0.192126 22 0.817379e+00 -0.087577 -0.201652 23 0.784221e+00 -0.105562 -0.243065 24 0.766680e+00 -0.115386 -0.265686 25 0.631858e+00 -0.199381 -0.459091 26 0.524995e+00 -0.279845 -0.644367 27 0.475539e+00 -0.322814 -0.743307 28 0.432550e+00 -0.363963 -0.838057 29 0.408288e+00 -0.389033 -0.895783 30 0.386846e+00 -0.412462 -0.949729 31 0.379624e+00 -0.420646 -0.968574 32 0.367568e+00 -0.434663 -1.000848 33 0.350505e+00 -0.455306 -1.048380 34 0.328737e+00 -0.483151 -1.112496 35 0.327035e+00 -0.485406 -1.117689 36 0.317831e+00 -0.497804 -1.146237 37 0.309210e+00 -0.509746 -1.173733 38 0.293468e+00 -0.532439 -1.225985 39 0.275362e+00 -0.560096 -1.289669 40 0.270366e+00 -0.568047 -1.307977 41 0.265048e+00 -0.576676 -1.327845 42 0.240554e+00 -0.618788 -1.424811 0.350271e+10 9.544405 21.976804 1 0.508407e+01 0.706212 1.626113 2 0.405215e+01 0.607686 1.399249 3 0.380941e+01 0.580857 1.337474 4 0.369756e+01 0.567915 1.307673 5 0.340724e+01 0.532403 1.225904 6 0.309904e+01 0.491227 1.131093 7 0.295202e+01 0.470119 1.082490 8 0.284509e+01 0.454095 1.045593 9 0.278344e+01 0.444583 1.023689 10 0.256227e+01 0.408624 0.940893 11 0.231295e+01 0.364167 0.838525 12 0.216580e+01 0.335618 0.772790 13 0.215839e+01 0.334130 0.769362 14 0.187058e+01 0.271976 0.626247 15 0.178489e+01 0.251612 0.579359 16 0.168660e+01 0.227011 0.522712 17 0.165316e+01 0.218315 0.502688 18 0.161449e+01 0.208036 0.479020 19 0.154686e+01 0.189451 0.436226 20 0.151422e+01 0.180189 0.414900 21 0.146486e+01 0.165797 0.381762 22 0.145818e+01 0.163811 0.377189 23 0.143005e+01 0.155353 0.357713 24 0.141531e+01 0.150852 0.347351 25 0.130576e+01 0.115862 0.266783 26 0.122500e+01 0.088135 0.202938 27 0.119003e+01 0.075557 0.173976 28 0.116114e+01 0.064883 0.149398 29 0.114552e+01 0.059004 0.135861 30 0.113218e+01 0.053915 0.124144 31 0.112779e+01 0.052226 0.120256 32 0.112057e+01 0.049439 0.113837 33 0.111062e+01 0.045565 0.104916 34 0.109839e+01 0.040756 0.093844 35 0.109745e+01 0.040386 0.092993 36 0.109247e+01 0.038408 0.088438 37 0.108789e+01 0.036584 0.084237 38 0.107976e+01 0.033328 0.076740 39 0.107081e+01 0.029712 0.068415 40 0.106842e+01 0.028741 0.066178 41 0.106591e+01 0.027719 0.063826 42 0.105486e+01 0.023194 0.053405 0.100000e+01 0.000000 0.000000 0.136291e+09 8.134468 18.730305 0.306154e+07 6.485940 14.934428 s ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1448 1.5305 1.2474 1.9797 -131.4409 -109.7617 -95.2505 -0.2742 -1.1729 4.1762 -19.2899 2.3893 16.9006 -0.2742 -1.1729 4.1762 -2.3298 33.5080 5.5130 0.2582 9.4822 -1.4354 -1.7467 20.4602 4.3744 15.4570 -2656.9053 -1704.0407 -794.4457 -16.8826 -14.8819 6.7479 24.3796 4.1462 15.1925 -643.3830 -638.2003 -363.2787 -8.3194 -24.1157 -1.7515 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.500665 2.45E-9 2.408E-5 0.2327326 0.2572219 -1012.2434432 -1012.242499 -1012.3204683 -9.3654173,-1.6960848,11.0615021,5.4468645,5.8374884,-4.8563844 C01 [X(B1F3H17O9)] -0.3829137 -0.2190125 -0.6419269 1.8489249 -0.0032075 -0.016797 0.0100074 1.9193026 -0.0241055 -0.0066455 -0.0010807 1.7242854 -1.132486 0.0099354 -0.0952108 0.0148276 -0.578011 -0.0104596 -0.1116158 -0.013597 -0.4937533 -0.649588 -0.0171803 -0.0700759 -0.0525548 -0.6279274 -0.2415014 -0.0948324 -0.3019355 -0.9968234 -0.6288508 0.1730449 -0.0176137 0.1700538 -1.0901149 -0.0025086 -0.0390324 0.0371372 -0.4682855 -0.9141296 -0.1219173 0.2545913 -0.0764512 -0.9683665 0.1051817 0.2769807 0.1004718 -0.7579818 0.261422 -0.0231198 -0.0615186 -0.0306749 0.2873192 -0.0031306 -0.0418567 0.0098953 0.2405136 0.3798428 0.0326481 -0.0074387 0.0100688 0.3126944 -0.0005284 0.0350288 -0.0207126 0.2762145 0.2866571 0.0328365 0.1014628 0.0299743 0.2839278 0.0225062 0.0760376 0.05796 0.6759823 0.2924746 0.0055828 -0.0897478 -0.023422 0.4994649 -0.2176484 -0.0536408 -0.2127328 0.5073262 -0.8832695 0.0656279 0.0124262 0.0762889 -0.7808177 -0.0571921 0.0076737 -0.047599 -0.8356289 0.6521912 0.0322582 -0.0433933 -0.0006688 0.3049342 -0.0401234 -0.0509694 -0.0343794 0.3024564 -0.7795355 -0.0620103 0.0192272 -0.0604042 -0.7711616 0.064879 0.0340513 0.0654295 -0.825781 0.2888048 0.0694583 -0.0020886 0.0265626 0.5288769 0.1519689 -0.0188518 0.1474004 0.3822724 0.2802571 -0.0388164 -0.0217108 -0.0089428 0.6474449 0.1345773 -0.0084848 0.1317041 0.2851202 0.6579145 -0.0155133 -0.0581492 0.0249347 0.232014 -0.0078841 -0.0347188 -0.0037802 0.2990755 -0.7545553 -0.1363277 -0.0451896 -0.1314874 -0.6598614 -0.0419816 -0.0691264 -0.0230102 -0.7994326 0.2930764 -0.0205479 -0.0045506 -0.0320661 0.3715378 0.0578278 0.0335035 0.0191407 0.3093417 -0.5984145 -0.099234 0.0249582 -0.1039342 -0.860101 -0.0143831 -0.0036772 -0.0035381 -0.7307096 0.304624 0.091564 -0.054555 0.1139018 0.4619278 -0.1700569 -0.0831199 -0.1627833 0.4607209 -0.6016543 0.0529587 0.0877355 0.1154195 -0.9390791 0.0276249 0.1158485 0.0172163 -0.7217883 0.3599834 -0.0460071 0.0124255 -0.0198187 0.3462043 -0.0011001 -0.0199405 -0.019272 0.2516211 -0.7179082 -0.1012431 -0.0363772 -0.1122103 -0.6387239 0.0539231 -0.0257435 0.0174125 -0.8887335 0.281288 0.0005299 -0.0568338 -0.0291573 0.32464 0.0385667 -0.072931 0.0473721 0.3884865 0.5983588 0.1574915 -0.0335848 0.2080475 0.3543885 0.008799 -0.0119609 0.0141455 0.3214495 -0.9300353 0.0433672 -0.0324048 -0.0202832 -0.5250346 -0.0126759 -0.0377656 -0.0210697 -0.7960322 0.3682425 -0.0436239 0.0940862 -0.0373587 0.2499476 -0.0219091 0.0991102 -0.0476075 0.6800769 0.3651375 -0.0468585 0.0151001 -0.0595733 0.3157042 0.021466 0.0051372 0.0631877 0.2720304 -0.7749784 0.1053491 0.0672835 0.1081689 -0.8662416 0.0120446 0.0589696 0.0230616 -0.7818467 0.3240741 -0.137751 -0.0370751 -0.1128562 0.5764812 0.1427731 -0.0252562 0.1289313 0.4019623 0.5221317 0.0407056 0.0950188 0.0036081 0.2886302 0.0250505 0.0678287 0.032632 0.3178611 98.5235091|-1.3478503|95.6712351|-0.3106913|2.8526039|92.3867761 0.000017673 0.000088683 -0.000050728 0.000002585 -0.000001146 0.000000378 -0.000008058 -0.000033697 -0.000030777 0.000005209 -0.000019817 0.000017225 -0.000028936 -0.000035080 0.000062956 -0.000008387 0.000007651 0.000003440 0.000009179 -0.000005879 0.000000925 0.000005471 0.000009424 0.000033659 -0.000002578 0.000048784 0.000028592 -0.000016924 -0.000039668 -0.000010200 -0.000012896 0.000057546 0.000001871 0.000035580 0.000010815 -0.000030346 -0.000041781 -0.000024080 0.000011019 0.000005360 -0.000004384 -0.000012115 0.000006873 -0.000030783 0.000016070 0.000030863 -0.000014641 -0.000030308 -0.000019712 0.000013021 0.000001397 0.000001236 0.000014615 -0.000018635 -0.000001922 -0.000007100 0.000019970 0.000003245 -0.000027933 -0.000022431 -0.000021281 0.000002928 -0.000002412 0.000012196 -0.000012249 -0.000007719 0.000005059 0.000008681 0.000015408 -0.000016622 -0.000009813 -0.000003709 0.000014409 -0.000003141 -0.000024459 0.000002069 -0.000000622 0.000022683 -0.000004347 0.000001241 0.000011362 -0.000047634 0.000012410 -0.000037427 0.000035933 -0.000022950 0.000006715 0.000038140 0.000017185 0.000027594 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9324,-1.288,-.596;-2.3113,-1.2347,-.9085;-.7417,-.7469,.721;-.4723,-2.6175,-.5843;-.1771,-.4605,-1.5373;-.6118,-.4695,-2.3947;2.0292,2.2269,-.6563;.188,2.435,1.1414;2.6737,-1.937,-.4835;-.1165,2.2149,-.6776;-1.0893,2.3209,-.684;2.6284,-.7444,-1.8859;2.8744,.1281,-1.5214;-.0244,1.2807,-.9522;1.6543,-.7087,-1.877;.2172,2.4374,2.121;.9286,1.819,2.3371;2.799,1.6876,-.4281;2.5064,1.1805,.3566;2.4488,-2.412,.346;1.5488,-2.7302,.1861;-2.2833,1.1601,2.2367;-1.9509,.3025,1.936;-1.4605,1.6766,2.3644;-2.9017,1.7411,-.4368;-2.8457,1.6506,.5385;-2.9065,.8231,-.743;1.787,.0015,1.6114;2.222,-.847,1.385;.867,-.1824,1.3579; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9324,-1.288,-.596;-2.3113,-1.2347,-.9085;-.7417,-.7469,.721;-.4723,-2.6175,-.5843;-.1771,-.4605,-1.5373;-.6118,-.4695,-2.3947;2.0292,2.2269,-.6563;.188,2.435,1.1414;2.6737,-1.937,-.4835;-.1165,2.2149,-.6776;-1.0893,2.3209,-.684;2.6284,-.7444,-1.8859;2.8744,.1281,-1.5214;-.0244,1.2807,-.9522;1.6543,-.7087,-1.877;.2172,2.4374,2.121;.9286,1.819,2.3371;2.799,1.6876,-.4281;2.5064,1.1805,.3566;2.4488,-2.412,.346;1.5488,-2.7302,.1861;-2.2833,1.1601,2.2367;-1.9509,.3025,1.936;-1.4605,1.6766,2.3644;-2.9017,1.7411,-.4368;-2.8457,1.6506,.5385;-2.9065,.8231,-.743;1.787,.0015,1.6114;2.222,-.847,1.385;.867,-.1824,1.3579; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF2 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 11 19 19 19 16 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 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 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 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 401 A 388 A 388 604 401 61 61 1090.1526946973 30 30 30 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) -0.0357687936 0.000000 1.414894 0.000000 1.436537 2.314538 0.000000 1.406953 2.323612 2.296893 0.000000 1.463217 2.355721 2.345263 2.376517 0.000000 2.001937 2.383746 3.130636 2.812634 0.961364 0.000000 4.596585 5.557520 4.291557 5.452594 3.586912 4.155385 0.000000 4.258420 4.890332 3.341398 5.379752 3.961378 4.645360 2.581694 0.000000 3.665744 5.052134 3.812050 3.220338 3.378979 4.074447 4.217005 5.285173 0.000000 3.597576 4.095198 3.334486 4.846416 2.810831 3.224868 2.145777 1.857370 5.006097 0.000000 3.613332 3.766425 3.392012 4.977798 3.049012 3.307636 3.120040 2.230842 5.685952 0.978638 0.000000 3.825993 5.059256 4.260608 3.849277 2.841283 3.291441 3.270975 5.022782 1.841500 4.213269 4.966059 0.000000 4.165707 5.396700 4.343915 4.429090 3.107808 3.643309 2.422357 4.430495 2.319927 3.743303 4.606615 0.977007 0.000000 2.747613 3.399892 2.724879 3.941074 1.843223 2.342833 2.280325 2.400158 4.225259 0.978102 1.512635 3.465510 3.171033 0.000000 2.944008 4.115865 3.534310 3.136371 1.879092 2.336783 3.201320 4.598229 2.118912 3.622411 4.257837 0.974803 1.521651 2.762406 0.000000 4.752084 5.390376 3.608198 5.774649 4.683644 5.434026 3.322809 0.980030 5.652702 2.827169 3.096558 5.656209 5.065661 3.292583 5.286537 0.000000 4.660451 5.509677 3.461987 5.493634 4.629202 5.477195 3.215272 1.535438 5.010822 3.215132 3.667549 5.224321 4.640391 3.466627 4.967349 0.967067 0.000000 4.775454 5.906389 4.447802 5.409191 3.834250 4.489284 0.967223 3.136807 3.627136 2.973234 3.947845 2.840482 1.906002 2.900255 3.025172 3.704879 3.340974 0.000000 4.338923 5.535738 3.794423 4.917640 3.671640 4.473850 1.532491 2.750438 3.233028 3.003159 3.913138 2.957796 2.183969 2.850943 3.046993 3.151773 2.611452 0.979002 0.000000 3.685557 5.061475 3.618369 3.072546 3.774963 4.544472 4.764475 5.407178 0.981928 5.388595 5.998315 2.791844 3.181239 4.630139 2.911029 5.625660 4.917047 4.186714 3.593035 0.000000 2.974529 4.281916 3.076655 2.165861 3.331658 4.054555 5.051039 5.426164 1.530661 5.288951 5.764543 3.066273 3.583640 4.456202 2.890289 5.676365 5.070170 4.632153 4.029867 0.967913 0.000000 3.980225 3.953275 2.882787 5.050552 4.615742 5.186379 5.301398 2.988657 6.446925 3.781620 3.362044 6.689323 6.464527 3.909778 5.993272 2.810238 3.280347 5.762736 5.145561 6.223163 5.833004 0.000000 3.158786 3.253337 2.009877 4.130933 3.973883 4.598174 5.124828 3.123032 5.679412 3.721942 3.417631 6.055746 5.938616 3.606913 5.344007 3.048384 3.279060 5.483484 4.809687 5.408718 4.950449 0.967658 0.000000 4.222754 4.462258 3.015085 5.301975 4.630042 5.289079 4.648146 2.188203 6.185468 3.368926 3.137742 6.375336 6.024016 3.635803 5.777633 1.858169 2.393534 5.093298 4.473718 6.006156 5.763736 0.979830 1.520574 0.000000 3.616489 3.070291 3.492311 4.992145 3.671763 3.736773 4.959647 3.538158 6.679524 2.835532 1.918881 6.233759 6.094438 2.959205 5.369651 4.093295 4.729923 5.700979 5.494724 6.818335 6.339360 2.804910 2.933185 3.150849 0.000000 3.685495 3.271772 3.194954 5.011010 3.985828 4.253008 5.052105 3.190877 6.661709 3.040702 2.242448 6.448153 6.267416 3.212288 5.625877 3.536175 4.184305 5.726937 5.375776 6.676326 6.215008 1.854876 2.137914 2.291951 0.981116 0.000000 2.894026 2.148573 3.048683 4.217634 3.118990 3.108713 5.132131 3.965448 6.230890 3.118586 2.355595 5.864979 5.874328 2.925698 4.942978 4.534973 5.018646 5.779159 5.535017 6.350693 5.773954 3.062753 2.891544 3.532011 0.967715 1.526663 0.000000 3.732359 4.967347 2.783371 4.096938 3.739666 4.693042 3.186407 2.949498 2.988678 3.709667 4.349894 3.673524 3.318505 3.389604 3.562394 2.942404 2.137026 2.833090 1.866044 2.804350 3.090362 4.277961 3.764046 3.730900 5.404233 5.033116 5.314809 0.000000 3.750878 5.095255 3.038818 3.777856 3.800611 4.739095 3.694975 3.868864 2.209765 4.370130 5.028050 3.297577 3.134213 3.877618 3.313891 3.917725 3.112420 3.169284 2.291161 1.892155 2.331723 5.005185 4.363287 4.570461 6.022477 5.712787 5.798216 0.980036 0.000000 2.877190 4.043049 1.819970 3.390592 3.090273 4.043705 3.348472 2.712654 3.119842 3.295084 3.776663 3.733693 3.523697 2.876113 3.370696 2.804973 2.228921 3.227878 2.355391 2.915043 2.886058 3.535397 2.917181 3.144247 4.596146 4.220818 4.434467 0.971816 1.509462 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0285,1.7702,-.0015;-1.137,2.5834,.3329;-.4565,.785,-.9555;.9902,2.5335,-.6008;.4493,1.067,1.1894;.3025,1.6134,1.9666;.8049,-2.4871,1.5183;-1.2965,-2.295,.0308;3.2903,.2838,-.4637;-.9914,-1.3149,1.5788;-1.8598,-.8697,1.6519;3.0353,-.1029,1.3186;2.735,-1.0314,1.365;-.3994,-.5533,1.4174;2.1956,.3913,1.3473;-1.5189,-2.6616,-.8504;-.6789,-2.6495,-1.3295;1.6533,-2.5711,1.0615;1.4517,-2.306,.1408;3.1193,.4721,-1.4121;2.553,1.2567,-1.3872;-3.045,-.381,-1.4561;-2.2805,.202,-1.566;-2.6303,-1.2639,-1.3641;-3.172,.4609,1.2164;-3.3264,.1524,.298;-2.6614,1.2736,1.0925;1.0931,-1.4654,-1.4861;1.921,-.971,-1.6611;.4695,-.7392,-1.318; 0.5390939 0.4391462 0.3394559 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= 388 RedAO= T EigKep= 1.91D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50066502272 -1012.50066502 1 1.009391246634e+03 -4.597026340526e+03 1.485017502965e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT91.800S Tue Aug 1 18:50:58 2023 -24.54541 -24.53651 -24.53098 -19.02623 -19.01634 -19.01383 -19.01323 -19.01108 -19.01065 -19.00857 -19.00791 -19.00170 -6.75168 -1.09285 -1.05195 -1.04542 -0.91908 -0.91318 -0.91065 -0.90137 -0.90097 -0.89783 -0.89615 -0.88816 -0.88322 -0.47525 -0.43751 -0.42734 -0.42508 -0.42282 -0.41568 -0.41486 -0.41420 -0.41096 -0.40595 -0.39328 -0.38914 -0.34014 -0.32832 -0.31518 -0.31022 -0.30726 -0.29701 -0.29347 -0.29206 -0.28889 -0.28420 -0.28108 -0.27091 -0.26906 -0.26223 -0.25031 -0.22095 -0.21783 -0.21730 -0.20964 -0.20846 -0.20659 -0.20455 -0.19931 -0.19542 0.08689 0.11789 0.12468 0.12756 0.16333 0.17161 0.17751 0.18358 0.19372 0.21935 0.22359 0.22594 0.22987 0.23422 0.23577 0.23950 0.24393 0.26634 0.26914 0.27154 0.27470 0.27841 0.28134 0.29413 0.29979 0.30250 0.30704 0.31087 0.31478 0.31521 0.31751 0.32805 0.33018 0.33587 0.34695 0.35023 0.35194 0.35547 0.36002 0.36266 0.36504 0.37065 0.37316 0.37711 0.38085 0.38376 0.39175 0.39266 0.39890 0.40000 0.41366 0.41860 0.42980 0.44135 0.45722 0.45975 0.46655 0.48572 0.48876 0.51448 0.52191 0.53165 0.53990 0.55315 0.56099 0.57326 0.57906 0.58258 0.60238 0.61996 0.62240 0.62898 0.63491 0.64256 0.65104 0.65331 0.66597 0.67092 0.68577 0.68968 0.70127 0.70616 0.72033 0.72378 0.73887 0.74793 0.75150 0.76135 0.76920 0.77038 0.79661 0.80881 0.82158 0.88584 1.03565 1.05155 1.06343 1.07348 1.08331 1.09178 1.09441 1.10283 1.10697 1.11241 1.11896 1.11993 1.12740 1.13736 1.14854 1.15975 1.17396 1.17999 1.18516 1.18660 1.19796 1.20674 1.22083 1.22307 1.23191 1.25852 1.27271 1.28743 1.31986 1.34783 1.35447 1.37455 1.38184 1.39073 1.39805 1.40681 1.41036 1.42367 1.44489 1.44935 1.45578 1.46395 1.47514 1.48019 1.48479 1.49479 1.50603 1.51424 1.51974 1.52756 1.54805 1.55102 1.55303 1.56270 1.56957 1.58367 1.58933 1.60121 1.61856 1.62205 1.63632 1.64959 1.66783 1.67753 1.68692 1.70255 1.71142 1.73721 1.74011 1.74823 1.76993 1.79355 1.79457 1.81132 1.82759 1.83792 1.86001 1.86930 1.88323 1.89310 1.90355 1.93199 1.94568 1.97521 2.12049 2.17232 2.18598 2.20126 2.20644 2.21533 2.24792 2.27543 2.29033 2.32386 2.33846 2.35173 2.35452 2.37507 2.39637 2.42462 2.43689 2.45321 2.47480 2.49190 2.50532 2.54190 2.54810 2.68709 2.69124 2.73038 2.73698 2.75932 2.77729 2.78237 2.80382 2.81521 2.84743 2.84955 2.87078 2.89058 2.90002 2.92359 2.96248 2.97995 3.16099 3.20055 3.20467 3.21778 3.21990 3.22232 3.23123 3.23968 3.24356 3.24700 3.25268 3.25507 3.26193 3.26942 3.28150 3.29359 3.31611 3.32337 3.33309 3.43010 3.45172 3.45599 3.45867 3.46456 3.47447 3.48579 3.51442 3.63039 3.79070 3.79610 3.80100 3.82493 3.83567 3.84756 3.86052 3.87986 3.89918 3.91918 3.92634 3.93760 3.95107 3.96117 3.98397 4.00007 4.01715 4.02048 4.02698 4.03087 4.03878 4.05784 4.06773 4.08240 4.11340 4.12887 4.19709 4.33593 4.34406 4.46287 4.76150 4.77237 5.11942 5.12732 5.13496 5.14269 5.15511 5.16217 5.19012 5.22108 5.27543 5.42868 5.46837 5.47533 5.50633 5.51924 5.56068 5.57341 5.57783 5.63454 5.67079 5.74130 5.75704 5.76941 5.77247 5.79400 5.81596 5.83628 5.85475 6.44240 6.45507 6.47711 6.54021 6.55065 6.57341 6.65495 6.73924 6.78080 14.66190 50.00573 50.01126 50.01853 50.02346 50.03168 50.04087 50.05386 50.06421 50.07583 66.94652 66.96251 66.97243 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 B F F F O 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 0.998057 -0.413592 -0.500179 -0.395623 -0.871829 0.288789 0.309782 0.342053 0.359439 -0.811908 0.395254 -0.685368 0.365159 0.409784 0.330463 -0.661909 0.308402 -0.656336 0.342288 -0.670335 0.283194 -0.643401 0.268796 0.379439 -0.658209 0.362963 0.272430 -0.774133 0.420574 0.305956 -1.00000 -0.1448 1.5305 1.2474 1.9797 -131.4409 -109.7617 -95.2505 -0.2742 -1.1729 4.1762 -19.2899 2.3893 16.9006 -0.2742 -1.1729 4.1762 -2.3298 33.5080 5.5130 0.2582 9.4823 -1.4354 -1.7467 20.4602 4.3744 15.4570 -2656.9052 -1704.0405 -794.4457 -16.8826 -14.8819 6.7479 24.3796 4.1462 15.1925 -643.3830 -638.2003 -363.2786 -8.3194 -24.1157 -1.7515 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-167 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF2 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.500665 RMSD=2.874e-09 Dipole=-0.3829138,-0.2190125,-0.6419275 Quadrupole=-9.3654232,-1.6960828,11.061506,5.4468644,5.8374859,-4.8563844 PG=C01 [X(B1F3H17O9)] 0 -0.9323665713 -1.2879735826 -0.5960221313 0 -2.3112862748 -1.234731333 -0.9085474964 0 -0.7416521846 -0.7468567396 0.7209664042 0 -0.4722841642 -2.6175240964 -0.5843155588 0 -0.1770953761 -0.4605337644 -1.5372522805 0 -0.6118394454 -0.46947625 -2.3946539785 0 2.0291750879 2.2268848151 -0.6562914357 0 0.1879717254 2.4349585359 1.1414351638 0 2.673709466 -1.9369874354 -0.4834505964 0 -0.1164631594 2.2149123289 -0.6775538249 0 -1.0893263224 2.3208761472 -0.6839827863 0 2.62839872 -0.7443741206 -1.8858570618 0 2.8744215137 0.1280759725 -1.5213765614 0 -0.0243668738 1.280692611 -0.9522074319 0 1.6542885946 -0.7087261555 -1.8769872434 0 0.2172017349 2.4374049852 2.1210264136 0 0.9286200631 1.819007449 2.3370992725 0 2.7989817259 1.6875629781 -0.4281457625 0 2.5064353166 1.1805218556 0.3565646292 0 2.4488258117 -2.412035731 0.3459702005 0 1.5487855647 -2.7301914302 0.1860979617 0 -2.2832953557 1.1600741852 2.2366882031 0 -1.9508832889 0.302504596 1.9359591026 0 -1.4605180501 1.6765994991 2.3643854876 0 -2.9017395672 1.7410867839 -0.4367876169 0 -2.845659492 1.6505583529 0.5385315307 0 -2.9064774145 0.823109512 -0.7430024235 0 1.7870419188 0.0015088559 1.6113642281 0 2.2220406667 -0.8470160623 1.384976257 0 0.8670473012 -0.1823822723 1.3579476184 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9324,-1.288,-.596;-2.3113,-1.2347,-.9085;-.7417,-.7469,.721;-.4723,-2.6175,-.5843;-.1771,-.4605,-1.5373;-.6118,-.4695,-2.3947;2.0292,2.2269,-.6563;.188,2.435,1.1414;2.6737,-1.937,-.4835;-.1165,2.2149,-.6776;-1.0893,2.3209,-.684;2.6284,-.7444,-1.8859;2.8744,.1281,-1.5214;-.0244,1.2807,-.9522;1.6543,-.7087,-1.877;.2172,2.4374,2.121;.9286,1.819,2.3371;2.799,1.6876,-.4281;2.5064,1.1805,.3566;2.4488,-2.412,.346;1.5488,-2.7302,.1861;-2.2833,1.1601,2.2367;-1.9509,.3025,1.936;-1.4605,1.6766,2.3644;-2.9017,1.7411,-.4368;-2.8457,1.6506,.5385;-2.9065,.8231,-.743;1.787,.0015,1.6114;2.222,-.847,1.385;.867,-.1824,1.3579; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF2 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 11 19 19 19 16 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 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 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 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 401 A 388 A 388 604 401 61 61 1090.1526946973 30 30 30 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) -0.0357687936 0.000000 1.414894 0.000000 1.436537 2.314538 0.000000 1.406953 2.323612 2.296893 0.000000 1.463217 2.355721 2.345263 2.376517 0.000000 2.001937 2.383746 3.130636 2.812634 0.961364 0.000000 4.596585 5.557520 4.291557 5.452594 3.586912 4.155385 0.000000 4.258420 4.890332 3.341398 5.379752 3.961378 4.645360 2.581694 0.000000 3.665744 5.052134 3.812050 3.220338 3.378979 4.074447 4.217005 5.285173 0.000000 3.597576 4.095198 3.334486 4.846416 2.810831 3.224868 2.145777 1.857370 5.006097 0.000000 3.613332 3.766425 3.392012 4.977798 3.049012 3.307636 3.120040 2.230842 5.685952 0.978638 0.000000 3.825993 5.059256 4.260608 3.849277 2.841283 3.291441 3.270975 5.022782 1.841500 4.213269 4.966059 0.000000 4.165707 5.396700 4.343915 4.429090 3.107808 3.643309 2.422357 4.430495 2.319927 3.743303 4.606615 0.977007 0.000000 2.747613 3.399892 2.724879 3.941074 1.843223 2.342833 2.280325 2.400158 4.225259 0.978102 1.512635 3.465510 3.171033 0.000000 2.944008 4.115865 3.534310 3.136371 1.879092 2.336783 3.201320 4.598229 2.118912 3.622411 4.257837 0.974803 1.521651 2.762406 0.000000 4.752084 5.390376 3.608198 5.774649 4.683644 5.434026 3.322809 0.980030 5.652702 2.827169 3.096558 5.656209 5.065661 3.292583 5.286537 0.000000 4.660451 5.509677 3.461987 5.493634 4.629202 5.477195 3.215272 1.535438 5.010822 3.215132 3.667549 5.224321 4.640391 3.466627 4.967349 0.967067 0.000000 4.775454 5.906389 4.447802 5.409191 3.834250 4.489284 0.967223 3.136807 3.627136 2.973234 3.947845 2.840482 1.906002 2.900255 3.025172 3.704879 3.340974 0.000000 4.338923 5.535738 3.794423 4.917640 3.671640 4.473850 1.532491 2.750438 3.233028 3.003159 3.913138 2.957796 2.183969 2.850943 3.046993 3.151773 2.611452 0.979002 0.000000 3.685557 5.061475 3.618369 3.072546 3.774963 4.544472 4.764475 5.407178 0.981928 5.388595 5.998315 2.791844 3.181239 4.630139 2.911029 5.625660 4.917047 4.186714 3.593035 0.000000 2.974529 4.281916 3.076655 2.165861 3.331658 4.054555 5.051039 5.426164 1.530661 5.288951 5.764543 3.066273 3.583640 4.456202 2.890289 5.676365 5.070170 4.632153 4.029867 0.967913 0.000000 3.980225 3.953275 2.882787 5.050552 4.615742 5.186379 5.301398 2.988657 6.446925 3.781620 3.362044 6.689323 6.464527 3.909778 5.993272 2.810238 3.280347 5.762736 5.145561 6.223163 5.833004 0.000000 3.158786 3.253337 2.009877 4.130933 3.973883 4.598174 5.124828 3.123032 5.679412 3.721942 3.417631 6.055746 5.938616 3.606913 5.344007 3.048384 3.279060 5.483484 4.809687 5.408718 4.950449 0.967658 0.000000 4.222754 4.462258 3.015085 5.301975 4.630042 5.289079 4.648146 2.188203 6.185468 3.368926 3.137742 6.375336 6.024016 3.635803 5.777633 1.858169 2.393534 5.093298 4.473718 6.006156 5.763736 0.979830 1.520574 0.000000 3.616489 3.070291 3.492311 4.992145 3.671763 3.736773 4.959647 3.538158 6.679524 2.835532 1.918881 6.233759 6.094438 2.959205 5.369651 4.093295 4.729923 5.700979 5.494724 6.818335 6.339360 2.804910 2.933185 3.150849 0.000000 3.685495 3.271772 3.194954 5.011010 3.985828 4.253008 5.052105 3.190877 6.661709 3.040702 2.242448 6.448153 6.267416 3.212288 5.625877 3.536175 4.184305 5.726937 5.375776 6.676326 6.215008 1.854876 2.137914 2.291951 0.981116 0.000000 2.894026 2.148573 3.048683 4.217634 3.118990 3.108713 5.132131 3.965448 6.230890 3.118586 2.355595 5.864979 5.874328 2.925698 4.942978 4.534973 5.018646 5.779159 5.535017 6.350693 5.773954 3.062753 2.891544 3.532011 0.967715 1.526663 0.000000 3.732359 4.967347 2.783371 4.096938 3.739666 4.693042 3.186407 2.949498 2.988678 3.709667 4.349894 3.673524 3.318505 3.389604 3.562394 2.942404 2.137026 2.833090 1.866044 2.804350 3.090362 4.277961 3.764046 3.730900 5.404233 5.033116 5.314809 0.000000 3.750878 5.095255 3.038818 3.777856 3.800611 4.739095 3.694975 3.868864 2.209765 4.370130 5.028050 3.297577 3.134213 3.877618 3.313891 3.917725 3.112420 3.169284 2.291161 1.892155 2.331723 5.005185 4.363287 4.570461 6.022477 5.712787 5.798216 0.980036 0.000000 2.877190 4.043049 1.819970 3.390592 3.090273 4.043705 3.348472 2.712654 3.119842 3.295084 3.776663 3.733693 3.523697 2.876113 3.370696 2.804973 2.228921 3.227878 2.355391 2.915043 2.886058 3.535397 2.917181 3.144247 4.596146 4.220818 4.434467 0.971816 1.509462 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0285,1.7702,-.0015;-1.137,2.5834,.3329;-.4565,.785,-.9555;.9902,2.5335,-.6008;.4493,1.067,1.1894;.3025,1.6134,1.9666;.8049,-2.4871,1.5183;-1.2965,-2.295,.0308;3.2903,.2838,-.4637;-.9914,-1.3149,1.5788;-1.8598,-.8697,1.6519;3.0353,-.1029,1.3186;2.735,-1.0314,1.365;-.3994,-.5533,1.4174;2.1956,.3913,1.3473;-1.5189,-2.6616,-.8504;-.6789,-2.6495,-1.3295;1.6533,-2.5711,1.0615;1.4517,-2.306,.1408;3.1193,.4721,-1.4121;2.553,1.2567,-1.3872;-3.045,-.381,-1.4561;-2.2805,.202,-1.566;-2.6303,-1.2639,-1.3641;-3.172,.4609,1.2164;-3.3264,.1524,.298;-2.6614,1.2736,1.0925;1.0931,-1.4654,-1.4861;1.921,-.971,-1.6611;.4695,-.7392,-1.318; 0.5390939 0.4391462 0.3394559 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= 388 RedAO= T EigKep= 1.91D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50066502272 -1012.50066502 1 1.009391246634e+03 -4.597026340526e+03 1.485017502965e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT4442.500S Tue Aug 1 19:01:31 2023 -24.54541 -24.53651 -24.53098 -19.02623 -19.01634 -19.01383 -19.01323 -19.01108 -19.01065 -19.00857 -19.00791 -19.00170 -6.75168 -1.09285 -1.05195 -1.04542 -0.91908 -0.91318 -0.91065 -0.90137 -0.90097 -0.89783 -0.89615 -0.88816 -0.88322 -0.47525 -0.43751 -0.42734 -0.42508 -0.42282 -0.41568 -0.41486 -0.41420 -0.41096 -0.40595 -0.39328 -0.38914 -0.34014 -0.32832 -0.31518 -0.31022 -0.30726 -0.29701 -0.29347 -0.29206 -0.28889 -0.28420 -0.28108 -0.27091 -0.26906 -0.26223 -0.25031 -0.22095 -0.21783 -0.21730 -0.20964 -0.20846 -0.20659 -0.20455 -0.19931 -0.19542 0.08689 0.11789 0.12468 0.12756 0.16333 0.17161 0.17751 0.18358 0.19372 0.21935 0.22359 0.22594 0.22987 0.23422 0.23577 0.23950 0.24393 0.26634 0.26914 0.27154 0.27470 0.27841 0.28134 0.29413 0.29979 0.30250 0.30704 0.31087 0.31478 0.31521 0.31751 0.32805 0.33018 0.33587 0.34695 0.35023 0.35194 0.35547 0.36002 0.36266 0.36504 0.37065 0.37316 0.37711 0.38085 0.38376 0.39175 0.39266 0.39890 0.40000 0.41366 0.41860 0.42980 0.44135 0.45722 0.45975 0.46655 0.48572 0.48876 0.51448 0.52191 0.53165 0.53990 0.55315 0.56099 0.57326 0.57906 0.58258 0.60238 0.61996 0.62240 0.62898 0.63491 0.64256 0.65104 0.65331 0.66597 0.67092 0.68577 0.68968 0.70127 0.70616 0.72033 0.72378 0.73887 0.74793 0.75150 0.76135 0.76920 0.77038 0.79661 0.80881 0.82158 0.88584 1.03565 1.05155 1.06343 1.07348 1.08331 1.09178 1.09441 1.10283 1.10697 1.11241 1.11896 1.11993 1.12740 1.13736 1.14854 1.15975 1.17396 1.17999 1.18516 1.18660 1.19796 1.20674 1.22083 1.22307 1.23191 1.25852 1.27271 1.28743 1.31986 1.34783 1.35447 1.37455 1.38184 1.39073 1.39805 1.40681 1.41036 1.42367 1.44489 1.44935 1.45578 1.46395 1.47514 1.48019 1.48479 1.49479 1.50603 1.51424 1.51974 1.52756 1.54805 1.55102 1.55303 1.56270 1.56957 1.58367 1.58933 1.60121 1.61856 1.62205 1.63632 1.64959 1.66783 1.67753 1.68692 1.70255 1.71142 1.73721 1.74011 1.74823 1.76993 1.79355 1.79457 1.81132 1.82759 1.83792 1.86001 1.86930 1.88323 1.89310 1.90355 1.93199 1.94568 1.97521 2.12049 2.17232 2.18598 2.20126 2.20644 2.21533 2.24792 2.27543 2.29033 2.32386 2.33846 2.35173 2.35452 2.37507 2.39637 2.42462 2.43689 2.45321 2.47480 2.49190 2.50532 2.54190 2.54810 2.68709 2.69124 2.73038 2.73698 2.75932 2.77729 2.78237 2.80382 2.81521 2.84743 2.84955 2.87078 2.89058 2.90002 2.92359 2.96248 2.97995 3.16099 3.20055 3.20467 3.21778 3.21990 3.22232 3.23123 3.23968 3.24356 3.24700 3.25268 3.25507 3.26193 3.26942 3.28150 3.29359 3.31611 3.32337 3.33309 3.43010 3.45172 3.45599 3.45867 3.46456 3.47447 3.48579 3.51442 3.63039 3.79070 3.79610 3.80100 3.82493 3.83567 3.84756 3.86052 3.87986 3.89918 3.91918 3.92634 3.93760 3.95107 3.96117 3.98397 4.00007 4.01715 4.02048 4.02698 4.03087 4.03878 4.05784 4.06773 4.08240 4.11340 4.12887 4.19709 4.33593 4.34406 4.46287 4.76150 4.77237 5.11942 5.12732 5.13496 5.14269 5.15511 5.16217 5.19012 5.22108 5.27543 5.42868 5.46837 5.47533 5.50633 5.51924 5.56068 5.57341 5.57783 5.63454 5.67079 5.74130 5.75704 5.76941 5.77247 5.79400 5.81596 5.83628 5.85475 6.44240 6.45507 6.47711 6.54021 6.55065 6.57341 6.65495 6.73924 6.78080 14.66190 50.00573 50.01126 50.01853 50.02346 50.03168 50.04087 50.05386 50.06421 50.07583 66.94652 66.96251 66.97243 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 B F F F O 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 0.998057 -0.413592 -0.500179 -0.395623 -0.871829 0.288789 0.309782 0.342053 0.359439 -0.811908 0.395254 -0.685368 0.365159 0.409784 0.330463 -0.661909 0.308402 -0.656336 0.342288 -0.670335 0.283194 -0.643401 0.268796 0.379439 -0.658209 0.362963 0.272430 -0.774133 0.420574 0.305956 -1.00000 -0.1448 1.5305 1.2474 1.9797 -131.4409 -109.7617 -95.2505 -0.2742 -1.1729 4.1762 -19.2899 2.3893 16.9006 -0.2742 -1.1729 4.1762 -2.3298 33.5080 5.5130 0.2582 9.4823 -1.4354 -1.7467 20.4602 4.3744 15.4570 -2656.9052 -1704.0405 -794.4457 -16.8826 -14.8819 6.7479 24.3796 4.1462 15.1925 -643.3830 -638.2003 -363.2786 -8.3194 -24.1157 -1.7515 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-167 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF2 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.500665 RMSD=2.874e-09 Dipole=-0.3829138,-0.2190125,-0.6419275 Quadrupole=-9.3654232,-1.6960828,11.061506,5.4468644,5.8374859,-4.8563844 PG=C01 [X(B1F3H17O9)] 0 -0.9323665713 -1.2879735826 -0.5960221313 0 -2.3112862748 -1.234731333 -0.9085474964 0 -0.7416521846 -0.7468567396 0.7209664042 0 -0.4722841642 -2.6175240964 -0.5843155588 0 -0.1770953761 -0.4605337644 -1.5372522805 0 -0.6118394454 -0.46947625 -2.3946539785 0 2.0291750879 2.2268848151 -0.6562914357 0 0.1879717254 2.4349585359 1.1414351638 0 2.673709466 -1.9369874354 -0.4834505964 0 -0.1164631594 2.2149123289 -0.6775538249 0 -1.0893263224 2.3208761472 -0.6839827863 0 2.62839872 -0.7443741206 -1.8858570618 0 2.8744215137 0.1280759725 -1.5213765614 0 -0.0243668738 1.280692611 -0.9522074319 0 1.6542885946 -0.7087261555 -1.8769872434 0 0.2172017349 2.4374049852 2.1210264136 0 0.9286200631 1.819007449 2.3370992725 0 2.7989817259 1.6875629781 -0.4281457625 0 2.5064353166 1.1805218556 0.3565646292 0 2.4488258117 -2.412035731 0.3459702005 0 1.5487855647 -2.7301914302 0.1860979617 0 -2.2832953557 1.1600741852 2.2366882031 0 -1.9508832889 0.302504596 1.9359591026 0 -1.4605180501 1.6765994991 2.3643854876 0 -2.9017395672 1.7410867839 -0.4367876169 0 -2.845659492 1.6505583529 0.5385315307 0 -2.9064774145 0.823109512 -0.7430024235 0 1.7870419188 0.0015088559 1.6113642281 0 2.2220406667 -0.8470160623 1.384976257 0 0.8670473012 -0.1823822723 1.3579476184 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9324,-1.288,-.596;-2.3113,-1.2347,-.9085;-.7417,-.7469,.721;-.4723,-2.6175,-.5843;-.1771,-.4605,-1.5373;-.6118,-.4695,-2.3947;2.0292,2.2269,-.6563;.188,2.435,1.1414;2.6737,-1.937,-.4835;-.1165,2.2149,-.6776;-1.0893,2.3209,-.684;2.6284,-.7444,-1.8859;2.8744,.1281,-1.5214;-.0244,1.2807,-.9522;1.6543,-.7087,-1.877;.2172,2.4374,2.121;.9286,1.819,2.3371;2.799,1.6876,-.4281;2.5064,1.1805,.3566;2.4488,-2.412,.346;1.5488,-2.7302,.1861;-2.2833,1.1601,2.2367;-1.9509,.3025,1.936;-1.4605,1.6766,2.3644;-2.9017,1.7411,-.4368;-2.8457,1.6506,.5385;-2.9065,.8231,-.743;1.787,.0015,1.6114;2.222,-.847,1.385;.867,-.1824,1.3579; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF2 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 11 19 19 19 16 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 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 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 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 738 A 660 A 660 941 738 61 61 1090.1526946973 30 30 30 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) -0.0357687936 0.000000 1.414894 0.000000 1.436537 2.314538 0.000000 1.406953 2.323612 2.296893 0.000000 1.463217 2.355721 2.345263 2.376517 0.000000 2.001937 2.383746 3.130636 2.812634 0.961364 0.000000 4.596585 5.557520 4.291557 5.452594 3.586912 4.155385 0.000000 4.258420 4.890332 3.341398 5.379752 3.961378 4.645360 2.581694 0.000000 3.665744 5.052134 3.812050 3.220338 3.378979 4.074447 4.217005 5.285173 0.000000 3.597576 4.095198 3.334486 4.846416 2.810831 3.224868 2.145777 1.857370 5.006097 0.000000 3.613332 3.766425 3.392012 4.977798 3.049012 3.307636 3.120040 2.230842 5.685952 0.978638 0.000000 3.825993 5.059256 4.260608 3.849277 2.841283 3.291441 3.270975 5.022782 1.841500 4.213269 4.966059 0.000000 4.165707 5.396700 4.343915 4.429090 3.107808 3.643309 2.422357 4.430495 2.319927 3.743303 4.606615 0.977007 0.000000 2.747613 3.399892 2.724879 3.941074 1.843223 2.342833 2.280325 2.400158 4.225259 0.978102 1.512635 3.465510 3.171033 0.000000 2.944008 4.115865 3.534310 3.136371 1.879092 2.336783 3.201320 4.598229 2.118912 3.622411 4.257837 0.974803 1.521651 2.762406 0.000000 4.752084 5.390376 3.608198 5.774649 4.683644 5.434026 3.322809 0.980030 5.652702 2.827169 3.096558 5.656209 5.065661 3.292583 5.286537 0.000000 4.660451 5.509677 3.461987 5.493634 4.629202 5.477195 3.215272 1.535438 5.010822 3.215132 3.667549 5.224321 4.640391 3.466627 4.967349 0.967067 0.000000 4.775454 5.906389 4.447802 5.409191 3.834250 4.489284 0.967223 3.136807 3.627136 2.973234 3.947845 2.840482 1.906002 2.900255 3.025172 3.704879 3.340974 0.000000 4.338923 5.535738 3.794423 4.917640 3.671640 4.473850 1.532491 2.750438 3.233028 3.003159 3.913138 2.957796 2.183969 2.850943 3.046993 3.151773 2.611452 0.979002 0.000000 3.685557 5.061475 3.618369 3.072546 3.774963 4.544472 4.764475 5.407178 0.981928 5.388595 5.998315 2.791844 3.181239 4.630139 2.911029 5.625660 4.917047 4.186714 3.593035 0.000000 2.974529 4.281916 3.076655 2.165861 3.331658 4.054555 5.051039 5.426164 1.530661 5.288951 5.764543 3.066273 3.583640 4.456202 2.890289 5.676365 5.070170 4.632153 4.029867 0.967913 0.000000 3.980225 3.953275 2.882787 5.050552 4.615742 5.186379 5.301398 2.988657 6.446925 3.781620 3.362044 6.689323 6.464527 3.909778 5.993272 2.810238 3.280347 5.762736 5.145561 6.223163 5.833004 0.000000 3.158786 3.253337 2.009877 4.130933 3.973883 4.598174 5.124828 3.123032 5.679412 3.721942 3.417631 6.055746 5.938616 3.606913 5.344007 3.048384 3.279060 5.483484 4.809687 5.408718 4.950449 0.967658 0.000000 4.222754 4.462258 3.015085 5.301975 4.630042 5.289079 4.648146 2.188203 6.185468 3.368926 3.137742 6.375336 6.024016 3.635803 5.777633 1.858169 2.393534 5.093298 4.473718 6.006156 5.763736 0.979830 1.520574 0.000000 3.616489 3.070291 3.492311 4.992145 3.671763 3.736773 4.959647 3.538158 6.679524 2.835532 1.918881 6.233759 6.094438 2.959205 5.369651 4.093295 4.729923 5.700979 5.494724 6.818335 6.339360 2.804910 2.933185 3.150849 0.000000 3.685495 3.271772 3.194954 5.011010 3.985828 4.253008 5.052105 3.190877 6.661709 3.040702 2.242448 6.448153 6.267416 3.212288 5.625877 3.536175 4.184305 5.726937 5.375776 6.676326 6.215008 1.854876 2.137914 2.291951 0.981116 0.000000 2.894026 2.148573 3.048683 4.217634 3.118990 3.108713 5.132131 3.965448 6.230890 3.118586 2.355595 5.864979 5.874328 2.925698 4.942978 4.534973 5.018646 5.779159 5.535017 6.350693 5.773954 3.062753 2.891544 3.532011 0.967715 1.526663 0.000000 3.732359 4.967347 2.783371 4.096938 3.739666 4.693042 3.186407 2.949498 2.988678 3.709667 4.349894 3.673524 3.318505 3.389604 3.562394 2.942404 2.137026 2.833090 1.866044 2.804350 3.090362 4.277961 3.764046 3.730900 5.404233 5.033116 5.314809 0.000000 3.750878 5.095255 3.038818 3.777856 3.800611 4.739095 3.694975 3.868864 2.209765 4.370130 5.028050 3.297577 3.134213 3.877618 3.313891 3.917725 3.112420 3.169284 2.291161 1.892155 2.331723 5.005185 4.363287 4.570461 6.022477 5.712787 5.798216 0.980036 0.000000 2.877190 4.043049 1.819970 3.390592 3.090273 4.043705 3.348472 2.712654 3.119842 3.295084 3.776663 3.733693 3.523697 2.876113 3.370696 2.804973 2.228921 3.227878 2.355391 2.915043 2.886058 3.535397 2.917181 3.144247 4.596146 4.220818 4.434467 0.971816 1.509462 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0285,1.7702,-.0015;-1.137,2.5834,.3329;-.4565,.785,-.9555;.9902,2.5335,-.6008;.4493,1.067,1.1894;.3025,1.6134,1.9666;.8049,-2.4871,1.5183;-1.2965,-2.295,.0308;3.2903,.2838,-.4637;-.9914,-1.3149,1.5788;-1.8598,-.8697,1.6519;3.0353,-.1029,1.3186;2.735,-1.0314,1.365;-.3994,-.5533,1.4174;2.1956,.3913,1.3473;-1.5189,-2.6616,-.8504;-.6789,-2.6495,-1.3295;1.6533,-2.5711,1.0615;1.4517,-2.306,.1408;3.1193,.4721,-1.4121;2.553,1.2567,-1.3872;-3.045,-.381,-1.4561;-2.2805,.202,-1.566;-2.6303,-1.2639,-1.3641;-3.172,.4609,1.2164;-3.3264,.1524,.298;-2.6614,1.2736,1.0925;1.0931,-1.4654,-1.4861;1.921,-.971,-1.6611;.4695,-.7392,-1.318; 0.5390939 0.4391462 0.3394559 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= 660 RedAO= T EigKep= 3.78D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 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= 731 731 731 731 731 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50721867552 -1012.55020209946 -0.042983423944 -1012.55044794044 -0.000245840973 -1012.55086498551 -0.000417045074 -1012.55089294686 -0.000027961345 -1012.55089429701 -0.000001350155 -1012.55089440672 -0.000000109712 -1012.55089442566 -0.000000018935 -1012.55089442584 -0.000000000183 -1012.55089442596 -0.000000000123 -1012.55089443 10 1.009231436536e+03 -4.597438964071e+03 1.485539707205e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 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. PT3220.800S Tue Aug 1 19:08:15 2023 -24.53974 -24.53180 -24.52641 -19.02026 -19.01276 -19.01101 -19.01018 -19.00862 -19.00854 -19.00661 -19.00565 -18.99936 -6.73823 -1.08590 -1.04568 -1.03956 -0.91400 -0.90768 -0.90629 -0.89728 -0.89675 -0.89368 -0.89183 -0.88418 -0.87915 -0.46825 -0.43232 -0.42321 -0.42026 -0.41846 -0.41153 -0.41096 -0.41001 -0.40673 -0.40151 -0.38762 -0.38332 -0.33593 -0.32453 -0.31176 -0.30627 -0.30446 -0.29465 -0.29114 -0.29005 -0.28591 -0.28186 -0.27958 -0.26829 -0.26689 -0.25870 -0.24634 -0.21704 -0.21498 -0.21417 -0.20786 -0.20632 -0.20482 -0.20254 -0.19764 -0.19376 0.08853 0.11858 0.12484 0.12769 0.16372 0.17106 0.17721 0.18297 0.19206 0.21816 0.22232 0.22536 0.22818 0.23379 0.23482 0.23786 0.24050 0.26286 0.26727 0.26975 0.27207 0.27708 0.27880 0.28953 0.29604 0.29904 0.30361 0.30875 0.31193 0.31432 0.31557 0.32422 0.32681 0.33167 0.34313 0.34735 0.34771 0.35268 0.35591 0.35805 0.36353 0.36552 0.36856 0.37181 0.37566 0.37741 0.38372 0.38591 0.39242 0.39832 0.40708 0.41022 0.42334 0.43095 0.44474 0.44761 0.45083 0.46792 0.47537 0.49297 0.50389 0.51441 0.51875 0.52818 0.53775 0.54416 0.55211 0.56296 0.57250 0.58204 0.59091 0.60299 0.60850 0.61233 0.61331 0.61914 0.62318 0.62613 0.63327 0.64720 0.65202 0.65659 0.65916 0.67201 0.67730 0.68626 0.69199 0.69282 0.71183 0.71296 0.71903 0.73072 0.73494 0.73780 0.74891 0.76115 0.77071 0.77789 0.79129 0.80373 0.80980 0.81498 0.82293 0.82857 0.84006 0.84568 0.85208 0.86142 0.87498 0.88898 0.89026 0.90404 0.90909 0.92178 0.92992 0.93756 0.95466 0.97184 0.97974 0.99152 1.00255 1.01119 1.01374 1.01720 1.01960 1.02237 1.03393 1.03997 1.04561 1.05380 1.06602 1.07136 1.07601 1.08905 1.08980 1.09858 1.10910 1.11189 1.12286 1.12608 1.13600 1.13882 1.14253 1.14933 1.15276 1.15749 1.16383 1.17181 1.17755 1.18717 1.19314 1.19798 1.20377 1.20701 1.21560 1.21778 1.22173 1.23008 1.24109 1.25000 1.25746 1.26751 1.28009 1.28587 1.28804 1.30169 1.30573 1.31378 1.31869 1.32857 1.33711 1.34248 1.34327 1.36045 1.36287 1.36991 1.38058 1.39020 1.39670 1.40270 1.40790 1.43230 1.43799 1.44527 1.45437 1.45846 1.46938 1.47494 1.48674 1.49528 1.50099 1.50640 1.51513 1.52483 1.53116 1.53842 1.54506 1.55748 1.56175 1.56925 1.57547 1.58543 1.59088 1.60372 1.61224 1.61982 1.62695 1.65601 1.65923 1.67041 1.67896 1.68563 1.68728 1.70627 1.70885 1.72758 1.73442 1.75382 1.76320 1.77417 1.78179 1.80281 1.81707 1.82156 1.82905 1.83597 1.84561 1.86122 1.87944 1.91671 1.92768 1.95968 1.99049 2.02226 2.03834 2.04615 2.06011 2.07884 2.10118 2.10832 2.11738 2.12166 2.12754 2.15505 2.16936 2.18247 2.19526 2.22023 2.22604 2.24085 2.25484 2.27077 2.28281 2.30987 2.32476 2.34464 2.35196 2.36184 2.38538 2.39437 2.43177 2.47673 2.51506 2.62826 2.66126 2.72545 2.77738 2.79620 2.81376 2.82925 2.84268 2.84842 2.86041 2.87176 2.87558 2.88833 2.91809 2.92906 2.95316 2.96973 2.97960 2.99479 3.04605 3.05688 3.10060 3.14515 3.16303 3.20481 3.25432 3.26579 3.27598 3.29117 3.29594 3.32254 3.34163 3.35745 3.36228 3.36765 3.38828 3.39182 3.40348 3.41684 3.43988 3.44746 3.45789 3.47472 3.48623 3.49150 3.50118 3.51319 3.54025 3.55290 3.55997 3.56405 3.57208 3.58199 3.60284 3.60341 3.61488 3.61736 3.63515 3.64641 3.66066 3.66873 3.67833 3.69061 3.70362 3.71672 3.72846 3.73780 3.76439 3.78299 3.79404 3.93065 3.97656 3.98744 3.99713 4.01648 4.03976 4.04250 4.08360 4.10129 4.12746 4.18339 4.19664 4.22330 4.23230 4.24179 4.25059 4.25376 4.28087 4.30025 4.30354 4.32748 4.33653 4.35280 4.35590 4.36785 4.37513 4.40369 4.41315 4.42734 4.43883 4.44407 4.46620 4.51566 4.51744 4.52653 4.55319 4.72979 4.75617 4.77548 4.78744 4.80338 4.81245 4.81971 4.82853 4.83369 4.85375 4.86449 4.87381 4.88454 4.89170 4.91347 4.91789 4.92372 4.94672 4.95893 4.98064 4.99925 5.00744 5.01652 5.01967 5.04444 5.05520 5.06934 5.08392 5.09655 5.12327 5.12769 5.13070 5.13317 5.13568 5.13675 5.14696 5.15050 5.15795 5.16777 5.17872 5.23509 5.25783 5.27795 5.29337 5.30068 5.31006 5.32446 5.32867 5.33383 5.33891 5.34958 5.35944 5.37124 5.37878 5.39397 5.39794 5.39979 5.40920 5.42902 5.43187 5.44205 5.44531 5.44668 5.46201 5.46243 5.47322 5.47692 5.48574 5.51562 5.52440 5.53720 5.54559 5.55771 5.55990 5.56512 5.57276 5.58530 5.60946 5.63163 5.64299 5.69283 5.70105 5.70412 5.70871 5.71639 5.72151 5.72866 5.73131 5.73323 5.74010 5.74726 5.76344 5.77884 5.79275 5.79867 5.81036 5.83270 5.85543 5.87936 5.88503 5.89572 5.91661 5.92813 5.95028 5.95954 5.97314 5.97581 6.03105 6.07385 6.20882 6.56005 6.60252 6.64119 6.66217 6.66947 6.74037 6.76391 6.76773 6.77197 6.77720 6.80464 6.83089 6.84828 6.87163 6.92546 6.98902 6.99487 7.02024 7.05319 7.08021 7.09206 7.11514 7.11892 7.12606 7.13051 7.14784 7.15855 7.16672 7.17611 7.18046 7.19037 7.20630 7.21076 7.23071 7.23673 7.25201 7.26129 7.26786 7.35632 7.46434 7.47694 7.51879 7.56104 7.57962 7.78307 8.15649 8.19040 14.47395 14.47932 14.48265 14.48525 14.48731 14.49220 14.49395 14.49822 14.50003 14.50325 14.50796 14.51578 14.51956 14.52340 14.53093 14.53673 14.55785 14.55901 14.56952 14.57480 14.57807 14.58911 14.60001 14.60363 14.61010 14.64637 14.70175 14.76565 14.78475 14.78884 14.79617 14.79756 14.80182 14.80579 14.81543 14.81915 15.10355 15.19620 15.20154 15.20523 15.20710 15.21673 15.22062 15.26183 15.26457 16.12676 19.45359 19.48190 19.48870 19.50297 19.51515 19.52068 19.53277 19.55099 19.57007 19.58644 19.62282 19.68712 19.71077 19.75383 19.76234 50.13578 50.14309 50.14965 50.15302 50.16138 50.17153 50.17823 50.20318 50.29104 67.10664 67.18916 67.19360 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 B F F F O 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 1.172294 -0.481249 -0.458636 -0.464291 -0.927893 0.254539 0.276110 0.352476 0.353501 -0.746850 0.307757 -0.739782 0.345160 0.447757 0.392283 -0.652830 0.273728 -0.640757 0.339626 -0.630038 0.269681 -0.658901 0.279505 0.367573 -0.620939 0.347440 0.267139 -0.698493 0.325782 0.348306 -1.00000 -0.1457 1.2877 1.1840 1.7554 -128.8166 -108.7180 -94.3698 -0.2860 -1.2013 4.0091 -18.1818 1.9168 16.2650 -0.2860 -1.2013 4.0091 -2.1855 30.9266 5.1697 0.1930 7.2009 -1.5816 -1.6850 19.5374 4.1631 14.8839 -2607.9888 -1689.9268 -791.2124 -15.7737 -13.4226 6.2040 23.3240 1.1377 14.3610 -637.4219 -624.2965 -360.1329 -7.8898 -21.6387 -2.0920 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-167 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF2 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5508944 RMSD=3.182e-09 Dipole=-0.3312386,-0.1567441,-0.5853711 Quadrupole=-8.8771753,-1.7180486,10.5952239,4.9983951,5.5428745,-4.744291 PG=C01 [X(B1F3H17O9)] 0 -0.9323665713 -1.2879735826 -0.5960221313 0 -2.3112862748 -1.234731333 -0.9085474964 0 -0.7416521846 -0.7468567396 0.7209664042 0 -0.4722841642 -2.6175240964 -0.5843155588 0 -0.1770953761 -0.4605337644 -1.5372522805 0 -0.6118394454 -0.46947625 -2.3946539785 0 2.0291750879 2.2268848151 -0.6562914357 0 0.1879717254 2.4349585359 1.1414351638 0 2.673709466 -1.9369874354 -0.4834505964 0 -0.1164631594 2.2149123289 -0.6775538249 0 -1.0893263224 2.3208761472 -0.6839827863 0 2.62839872 -0.7443741206 -1.8858570618 0 2.8744215137 0.1280759725 -1.5213765614 0 -0.0243668738 1.280692611 -0.9522074319 0 1.6542885946 -0.7087261555 -1.8769872434 0 0.2172017349 2.4374049852 2.1210264136 0 0.9286200631 1.819007449 2.3370992725 0 2.7989817259 1.6875629781 -0.4281457625 0 2.5064353166 1.1805218556 0.3565646292 0 2.4488258117 -2.412035731 0.3459702005 0 1.5487855647 -2.7301914302 0.1860979617 0 -2.2832953557 1.1600741852 2.2366882031 0 -1.9508832889 0.302504596 1.9359591026 0 -1.4605180501 1.6765994991 2.3643854876 0 -2.9017395672 1.7410867839 -0.4367876169 0 -2.845659492 1.6505583529 0.5385315307 0 -2.9064774145 0.823109512 -0.7430024235 0 1.7870419188 0.0015088559 1.6113642281 0 2.2220406667 -0.8470160623 1.384976257 0 0.8670473012 -0.1823822723 1.3579476184