Gaussian 16 GINC-CIBELES2-224 LAMSABHI Optimization 9-agua-BF3/ CONF97 gas EM64L-G16RevC.01 14-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9617,-1.2768,.5648;1.4275,-2.3159,-.2758;1.9489,-.946,1.5109;.655,-.1496,-.2232;-.1976,-2.5307,1.6534;-2.0413,1.3498,1.3695;1.6037,-1.8002,-3.5651;-1.5529,2.1265,-.5661;-1.3152,.3892,3.5814;-2.7115,.6173,.1981;-.7605,-.3145,2.2961;1.2825,-1.7704,-2.0504;1.4681,2.4338,.5234;1.7397,1.6056,-.7231;-1.6467,-1.4398,.0912;-3.0077,-1.8423,-.5696;-1.6392,-.3463,-2.0501;-.3448,-.2732,-2.8889;.0236,2.4718,-.9763;-.9639,1.5222,-1.9596;1.9769,.9979,2.1087;.6244,1.582,2.4703;-.2988,-1.6715,1.2312;-2.5,1.5121,.5227;-1.0038,.5568,2.6867;1.0181,-1.4248,-2.9199;1.4434,2.4892,-.4644;-2.3765,-1.1215,-.4902;-1.1633,.2251,-2.6816;-.9374,2.3601,-1.3443;1.5151,1.8464,2.1837; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6126344/Gau-10195.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6126344/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF97 #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 9-agua-BF3/ CONF97 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 5 6 6 7 8 8 9 10 10 11 11 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 12 23 24 25 26 24 30 25 24 28 23 25 26 27 31 27 23 28 28 28 29 26 29 27 30 29 30 31 25 31 1.4155 1.4068 1.4091 1.4794 1.8622 0.9626 0.9766 1.8548 0.9488 1.5684 1.0193 0.962 0.9751 1.8998 1.7857 0.9854 0.9724 0.9896 1.7618 0.9672 1.7805 0.9859 0.9613 1.8915 0.9755 1.7846 0.9804 1.5093 1.0351 1.4978 1.0399 0.969 1.9362 0.9723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 4 1 24 24 27 28 25 1 1 1 5 5 11 6 6 8 6 6 6 9 9 11 7 7 12 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 13 13 21 1 1 1 1 1 1 2 6 10 13 17 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 12 25 28 31 29 31 5 11 15 11 15 15 8 10 10 9 11 22 11 22 22 12 18 18 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 21 22 22 109.9411 109.0749 110.6113 109.9209 110.9606 106.2528 108.9801 161.7176 157.2546 163.7318 164.5739 161.3093 110.2535 106.628 108.7753 116.349 118.4616 95.0015 112.545 103.7678 105.0345 123.6358 103.5719 99.4753 107.1231 117.9302 102.491 107.4333 137.6117 114.9298 102.018 111.1859 100.7692 102.2584 126.8946 89.5674 107.0227 109.272 119.6724 104.2678 105.0821 115.5307 108.2898 104.5762 108.7238 103.4019 110.1226 102.7852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 24 23 2 23 26 27 29 24 23 2 23 26 27 29 8 11 12 15 18 19 20 8 11 12 15 18 19 20 30 25 26 28 29 30 30 30 25 26 28 29 30 30 1 8 6 6 4 1 1 1 8 6 6 4 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 173.767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.77 169.0993 168.9443 171.2598 175.0038 176.7106 171.9733 182.9582 185.6605 176.935 191.3906 182.7473 189.0532 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3 4 23 2 2 2 3 3 3 4 4 4 1 1 25 25 24 24 24 1 1 1 5 5 5 15 15 15 1 1 1 5 5 5 11 11 11 6 6 10 10 28 28 24 24 24 31 31 27 27 29 29 29 28 28 7 7 12 12 13 13 14 14 17 17 18 18 31 31 31 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 6 6 6 6 6 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 10 10 10 10 10 13 13 13 13 17 17 17 17 17 26 26 26 26 27 27 27 27 29 29 29 29 22 22 22 22 22 2 2 2 23 23 23 23 23 23 23 23 23 26 26 24 24 25 25 25 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 30 30 30 30 24 24 28 28 28 27 27 31 31 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 30 30 25 25 25 31 31 12 12 12 5 11 15 5 11 15 5 11 15 7 18 8 10 9 11 22 6 9 22 6 9 22 6 9 22 10 16 17 10 16 17 10 16 17 19 20 19 20 6 8 15 16 17 14 19 21 22 10 15 16 18 20 17 20 17 20 8 20 8 20 8 19 8 19 6 9 11 13 21 -125.4593 -4.8642 111.6514 51.1196 178.2717 -80.3302 -71.175 55.977 157.3751 169.3705 -63.4775 37.9206 153.664 -26.8579 -81.7927 31.2174 -127.0493 -5.4215 99.9971 90.9068 -136.734 -9.7876 -144.5928 -12.2336 114.7128 -19.0654 113.2938 -119.7598 -92.522 133.3983 -1.3415 138.2133 4.1336 -130.6062 15.4935 -118.5862 106.6739 -2.0679 111.4765 -112.5142 1.0302 -68.0685 50.2619 47.2482 169.7753 -62.3926 -18.0303 88.6721 28.808 -80.4355 38.4609 -64.3828 171.8277 102.0824 -19.8628 135.4052 -114.6562 -42.5485 67.3901 -8.3903 -119.9477 98.174 -13.3835 -10.1093 103.6115 -123.023 -9.3022 -95.6051 128.0015 10.694 77.2455 -32.4042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 407 A 394 A 612 407 1123.5390526799 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.18D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 30 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00101 0.00263 0.00284 0.00579 0.00697 0.00770 0.00840 0.00942 0.01072 0.01125 0.01220 0.01317 0.01679 0.01999 0.02112 0.02323 0.02988 0.03081 0.03295 0.03390 0.03896 0.04083 0.04422 0.04437 0.04632 0.04851 0.04954 0.05244 0.05309 0.05517 0.05588 0.05824 0.06081 0.06175 0.06294 0.06376 0.06497 0.06566 0.06716 0.07047 0.07286 0.07455 0.07992 0.08230 0.08437 0.08935 0.09152 0.09483 0.09974 0.10361 0.10660 0.10967 0.11225 0.12100 0.12636 0.12851 0.13785 0.15086 0.16887 0.17312 0.18153 0.19455 0.20391 0.27459 0.34939 0.39462 0.40030 0.41101 0.41274 0.44134 0.44522 0.45187 0.48383 0.49272 0.49893 0.50053 0.50771 0.51925 0.52256 0.53271 0.53706 0.53958 0.54931 0.55038 0.55220 0.68013 -5.96575313e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.68012 2.66166 2.65493 2.79362 3.49218 1.81931 1.84562 3.49915 1.81691 2.96021 1.92640 1.81828 1.84265 3.59584 3.39154 1.86079 1.83896 1.87520 3.27154 1.82382 3.36074 1.86264 1.81812 3.59522 1.84263 3.34341 1.85738 2.85584 1.95350 2.82627 1.96553 1.83204 3.68919 1.83707 1.91301 1.90373 1.93344 1.92188 1.93565 1.85526 1.87735 2.83496 2.76091 2.98603 2.87396 2.80515 1.92926 1.82645 1.86157 2.04679 2.09075 1.67714 1.96350 1.81348 1.82329 2.16479 1.79799 1.73488 1.86908 2.05923 1.79047 1.85794 2.18391 1.88626 1.80890 1.92007 1.82983 1.77272 2.19059 1.57446 1.86791 1.91060 2.10854 1.83382 1.82980 1.94253 1.89823 1.82644 1.89638 1.81612 1.92051 1.79144 3.04300 2.89891 2.97010 2.94715 2.99654 3.09585 3.07392 2.98888 3.19977 3.22838 3.05771 3.18245 3.17672 3.26864 -1.98870 0.11668 2.15292 0.94874 -3.11554 -1.35079 -1.17962 1.03929 2.80403 3.01465 -1.04963 0.71512 3.11143 -0.81776 -1.36456 0.59723 -2.31297 -0.19520 1.64378 1.57561 -2.39383 -0.17716 -2.54994 -0.23619 1.98048 -0.30482 2.00893 -2.05759 -1.60068 2.37322 -0.00289 2.44337 0.13408 -2.24203 0.24852 -2.06077 1.84631 -0.04762 1.93806 -1.97362 0.01205 -1.17448 0.88676 0.85018 2.95989 -1.06856 -0.55218 1.39645 0.49531 -1.41333 0.43889 -1.34758 2.75541 1.90505 -0.14430 1.73235 -2.62842 -0.45563 1.46678 0.02742 -1.93677 1.95249 -0.01169 -0.17820 1.81807 -2.13242 -0.13614 -1.72030 2.17320 0.12482 1.44762 -0.47727 0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00009 0.00000 -0.00000 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00004 0.00000 0.00012 -0.00001 0.00000 0.00007 -0.00000 -0.00020 0.00002 0.00007 -0.00001 0.00003 -0.00000 0.00001 0.00021 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00007 -0.00002 -0.00004 0.00005 -0.00007 -0.00025 -0.00005 0.00007 0.00002 -0.00001 -0.00001 0.00001 0.00004 0.00000 -0.00006 0.00001 0.00001 -0.00004 -0.00000 0.00002 0.00000 0.00002 -0.00006 0.00005 -0.00001 0.00011 -0.00004 -0.00008 0.00010 0.00016 -0.00000 0.00000 -0.00017 -0.00008 -0.00003 0.00022 0.00000 0.00005 -0.00006 -0.00007 0.00008 0.00003 0.00006 -0.00001 0.00020 0.00005 -0.00014 0.00007 -0.00001 0.00007 -0.00005 -0.00008 -0.00012 0.00023 0.00006 0.00000 -0.00023 -0.00022 -0.00019 -0.00014 -0.00014 -0.00011 -0.00011 -0.00011 -0.00008 -0.00012 -0.00012 -0.00009 0.00034 0.00034 0.00023 0.00019 -0.00015 -0.00014 -0.00014 0.00004 0.00004 0.00008 0.00004 0.00004 0.00008 0.00001 0.00001 0.00005 -0.00015 -0.00026 0.00000 -0.00005 -0.00017 0.00009 -0.00007 -0.00018 0.00008 -0.00001 -0.00003 -0.00001 -0.00003 -0.00021 -0.00019 0.00028 0.00027 0.00025 -0.00203 -0.00203 0.00180 0.00177 -0.00070 -0.00068 -0.00053 0.00087 0.00068 -0.00035 -0.00040 -0.00030 -0.00035 0.00005 -0.00000 0.00008 0.00003 -0.00005 -0.00005 -0.00003 -0.00003 -0.00033 -0.00032 -0.00033 0.00037 0.00041 0.00005 -0.00004 -0.00002 -0.00001 -0.00028 -0.00000 0.00001 -0.00013 0.00000 -0.00005 0.00002 0.00000 0.00000 -0.00002 0.00005 0.00000 0.00001 0.00000 0.00006 0.00001 0.00022 -0.00002 0.00000 -0.00025 0.00000 0.00013 -0.00001 -0.00005 0.00004 0.00007 -0.00001 -0.00001 -0.00019 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00004 -0.00002 0.00007 0.00005 -0.00002 -0.00014 0.00008 0.00002 0.00007 -0.00008 0.00012 -0.00002 -0.00003 -0.00007 0.00004 -0.00003 -0.00001 -0.00002 0.00005 0.00001 -0.00001 -0.00007 0.00006 0.00005 -0.00012 -0.00003 -0.00003 0.00001 -0.00012 0.00000 -0.00005 0.00006 0.00001 -0.00002 -0.00001 0.00004 -0.00009 0.00004 -0.00002 0.00000 -0.00010 -0.00008 0.00006 0.00000 0.00002 -0.00002 -0.00016 0.00003 0.00022 -0.00010 -0.00010 -0.00004 0.00002 -0.00016 -0.00008 -0.00006 0.00004 -0.00013 -0.00001 -0.00001 -0.00005 0.00009 0.00005 -0.00002 0.00008 0.00004 -0.00002 0.00005 0.00001 -0.00006 -0.00001 -0.00010 0.00021 0.00020 -0.00027 -0.00025 -0.00017 0.00015 0.00017 0.00013 0.00017 0.00018 0.00014 0.00006 0.00008 0.00003 0.00002 0.00005 0.00008 -0.00016 -0.00013 -0.00009 -0.00007 -0.00004 -0.00000 -0.00003 -0.00014 0.00000 -0.00012 -0.00002 0.00001 0.00011 0.00010 0.00012 0.00007 -0.00007 0.00034 0.00035 0.00012 0.00010 0.00011 -0.00034 -0.00036 0.00029 0.00029 0.00031 0.00031 -0.00026 -0.00016 -0.00036 -0.00027 0.00025 0.00018 0.00025 0.00018 0.00004 0.00010 0.00011 -0.00011 -0.00005 0.00007 -0.00003 -0.00005 0.00000 -0.00019 -0.00000 0.00000 -0.00013 0.00003 -0.00009 0.00002 0.00000 -0.00000 -0.00001 0.00005 0.00000 0.00001 0.00001 0.00002 0.00001 0.00034 -0.00002 0.00000 -0.00018 0.00000 -0.00008 0.00001 0.00001 0.00002 0.00011 -0.00001 -0.00000 0.00002 -0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00006 -0.00010 0.00000 -0.00023 0.00002 -0.00001 0.00013 -0.00003 -0.00004 -0.00006 0.00008 -0.00003 -0.00007 -0.00001 0.00006 -0.00002 -0.00001 -0.00005 0.00006 0.00007 -0.00018 0.00003 -0.00004 0.00012 -0.00016 -0.00007 0.00005 0.00022 0.00001 -0.00002 -0.00017 -0.00003 -0.00012 0.00025 -0.00002 0.00005 -0.00016 -0.00015 0.00014 0.00003 0.00008 -0.00003 0.00005 0.00008 0.00007 -0.00003 -0.00010 0.00002 -0.00003 -0.00024 -0.00020 0.00016 0.00010 -0.00013 -0.00024 -0.00023 -0.00024 -0.00005 -0.00009 -0.00012 -0.00003 -0.00007 -0.00010 -0.00007 -0.00011 -0.00014 0.00033 0.00024 0.00044 0.00039 -0.00042 -0.00039 -0.00031 0.00019 0.00021 0.00020 0.00021 0.00023 0.00022 0.00007 0.00009 0.00008 -0.00013 -0.00021 0.00009 -0.00021 -0.00030 0.00000 -0.00014 -0.00022 0.00007 -0.00003 -0.00017 -0.00001 -0.00015 -0.00023 -0.00018 0.00040 0.00037 0.00037 -0.00196 -0.00211 0.00214 0.00212 -0.00058 -0.00058 -0.00043 0.00053 0.00031 -0.00006 -0.00012 0.00002 -0.00004 -0.00020 -0.00017 -0.00028 -0.00025 0.00020 0.00013 0.00022 0.00016 -0.00029 -0.00022 -0.00022 0.00026 0.00036 2.68019 2.66163 2.65488 2.79363 3.49199 1.81931 1.84562 3.49902 1.81694 2.96012 1.92643 1.81828 1.84265 3.59584 3.39158 1.86080 1.83897 1.87521 3.27156 1.82383 3.36108 1.86262 1.81812 3.59504 1.84263 3.34333 1.85739 2.85585 1.95352 2.82637 1.96552 1.83204 3.68920 1.83707 1.91299 1.90372 1.93343 1.92191 1.93566 1.85527 1.87734 2.83499 2.76085 2.98593 2.87397 2.80492 1.92928 1.82643 1.86170 2.04676 2.09071 1.67708 1.96359 1.81345 1.82322 2.16478 1.79805 1.73486 1.86907 2.05918 1.79053 1.85801 2.18373 1.88629 1.80886 1.92019 1.82967 1.77264 2.19064 1.57468 1.86792 1.91058 2.10836 1.83379 1.82968 1.94278 1.89821 1.82650 1.89622 1.81597 1.92065 1.79147 3.04308 2.89888 2.97015 2.94722 2.99662 3.09582 3.07381 2.98890 3.19974 3.22814 3.05752 3.18261 3.17682 3.26851 -1.98893 0.11646 2.15269 0.94868 -3.11563 -1.35091 -1.17966 1.03922 2.80393 3.01457 -1.04974 0.71498 3.11176 -0.81752 -1.36412 0.59762 -2.31339 -0.19559 1.64347 1.57580 -2.39362 -0.17696 -2.54973 -0.23596 1.98069 -0.30475 2.00902 -2.05751 -1.60081 2.37301 -0.00281 2.44315 0.13378 -2.24203 0.24838 -2.06099 1.84638 -0.04765 1.93789 -1.97363 0.01190 -1.17472 0.88658 0.85058 2.96026 -1.06819 -0.55414 1.39435 0.49746 -1.41121 0.43831 -1.34816 2.75498 1.90558 -0.14398 1.73229 -2.62854 -0.45562 1.46674 0.02721 -1.93694 1.95221 -0.01194 -0.17800 1.81820 -2.13219 -0.13599 -1.72059 2.17298 0.12460 1.44788 -0.47692 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.000798 0.000199 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.982681e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 5 6 6 7 8 8 9 10 10 11 11 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 12 23 24 25 26 24 30 25 24 28 23 25 26 27 31 27 23 28 28 28 29 26 29 27 30 29 30 31 25 31 1.4183 1.4085 1.4049 1.4783 1.848 0.9627 0.9767 1.8517 0.9615 1.5665 1.0194 0.9622 0.9751 1.9028 1.7947 0.9847 0.9731 0.9923 1.7312 0.9651 1.7784 0.9857 0.9621 1.9025 0.9751 1.7693 0.9829 1.5112 1.0337 1.4956 1.0401 0.9695 1.9522 0.9721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 4 1 24 24 27 28 25 1 1 1 5 5 11 6 6 8 6 6 6 9 9 11 7 7 12 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 13 13 21 1 1 1 1 1 1 2 6 10 13 17 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 12 25 28 31 29 31 5 11 15 11 15 15 8 10 10 9 11 22 11 22 22 12 18 18 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 21 22 22 109.6071 109.0757 110.7781 110.1157 110.9044 106.2987 107.5642 162.4311 158.1887 171.0868 164.6659 160.7232 110.5382 104.6477 106.6601 117.2726 119.791 96.0933 112.5005 103.9048 104.4667 124.0331 103.017 99.4013 107.0905 117.985 102.5864 106.4521 125.1288 108.0748 103.6423 110.0119 104.8414 101.5692 125.5115 90.2097 107.0236 109.4694 120.8102 105.0701 104.8398 111.2989 108.7604 104.6474 108.6547 104.056 110.037 102.6418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 24 23 2 23 26 27 29 24 23 2 23 26 27 8 11 12 15 18 19 20 8 11 12 15 18 19 30 25 26 28 29 30 30 30 25 26 28 29 30 1 8 6 6 4 1 1 1 8 6 6 4 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.0954 170.1744 168.8591 171.6893 177.3792 176.1224 171.2501 183.3333 184.9727 175.1941 182.3407 182.0125 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 4 23 2 2 2 3 3 3 4 4 4 1 1 25 25 24 24 24 1 1 1 5 5 5 15 15 15 1 1 1 5 5 5 11 11 11 6 6 10 10 28 28 24 24 24 31 31 27 27 29 29 29 28 28 7 7 12 12 13 13 14 14 17 17 18 18 31 31 31 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 6 6 6 6 6 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 10 10 10 10 10 13 13 13 13 17 17 17 17 17 26 26 26 26 27 27 27 27 29 29 29 29 22 22 22 22 2 2 2 23 23 23 23 23 23 23 23 23 26 26 24 24 25 25 25 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 30 30 30 30 24 24 28 28 28 27 27 31 31 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 30 30 25 25 25 31 12 12 12 5 11 15 5 11 15 5 11 15 7 18 8 10 9 11 22 6 9 22 6 9 22 6 9 22 10 16 17 10 16 17 10 16 17 19 20 19 20 6 8 15 16 17 14 19 21 22 10 15 16 18 20 17 20 17 20 8 20 8 20 8 19 8 19 6 9 11 13 -113.9438 6.6856 123.3533 54.3587 -178.507 -77.3945 -67.5875 59.5468 160.6593 172.7265 -60.1392 40.9733 178.2715 -46.8541 -78.1836 34.2188 -132.5234 -11.1842 94.1816 90.2755 -137.1564 -10.1507 -146.1007 -13.5326 113.473 -17.4649 115.1032 -117.8912 -91.712 135.9755 -0.1656 139.9945 7.682 -128.4591 14.2393 -118.0732 105.7857 -2.7282 111.0424 -113.0803 0.6903 -67.293 50.8078 48.7119 169.5893 -61.2239 -31.6376 80.0109 28.3793 -80.9778 25.1465 -77.2109 157.8734 109.1513 -8.2676 99.2563 -150.5976 -26.1059 84.0401 1.5709 -110.9687 111.8697 -0.67 -10.2102 104.1677 -122.1784 -7.8005 -98.5659 124.5151 7.1517 82.9423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0354828392 0 0 0 0 0 0 0 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9617,-1.2768,.5648;1.4275,-2.3159,-.2758;1.9489,-.946,1.5109;.655,-.1496,-.2232;-.1976,-2.5307,1.6534;-2.0413,1.3498,1.3695;1.6037,-1.8002,-3.5651;-1.5528,2.1265,-.5661;-1.3152,.3892,3.5814;-2.7115,.6173,.1981;-.7605,-.3145,2.2961;1.2825,-1.7704,-2.0504;1.4681,2.4338,.5234;1.7397,1.6056,-.7231;-1.6467,-1.4398,.0912;-3.0077,-1.8423,-.5696;-1.6392,-.3463,-2.0501;-.3448,-.2732,-2.8889;.0236,2.4718,-.9763;-.9639,1.5222,-1.9596;1.9769,.9979,2.1087;.6244,1.582,2.4703;-.2988,-1.6715,1.2312;-2.5,1.5121,.5227;-1.0038,.5568,2.6867;1.0181,-1.4248,-2.9199;1.4434,2.4892,-.4644;-2.3765,-1.1215,-.4902;-1.1633,.2251,-2.6815;-.9374,2.3601,-1.3443;1.5151,1.8464,2.1837; 0.000000 1.415464 0.000000 1.406770 2.311012 0.000000 1.409110 2.300605 2.305519 0.000000 2.025171 2.531635 2.671898 3.149318 0.000000 4.069924 5.308245 4.605675 3.471952 4.305587 0.000000 4.212154 3.334097 5.158875 3.846193 5.568763 6.896296 0.000000 4.379963 5.357437 5.100602 3.189434 5.334071 2.142029 5.863199 0.000000 4.130288 5.451448 4.089495 4.318148 3.673116 2.518442 8.024068 4.502927 0.000000 4.148991 5.095087 5.087860 3.478302 4.283362 1.535543 6.215084 2.050430 3.667183 0.000000 2.624745 3.925311 2.890714 2.894404 2.375151 2.295440 6.492350 3.844298 1.566779 3.012671 0.000000 2.680615 1.862155 3.715634 2.521802 4.060389 5.699003 1.548696 5.042621 6.567220 5.168049 5.018499 0.000000 3.745247 4.816712 3.553821 2.809363 5.357075 3.769205 5.887360 3.226071 4.612901 4.568896 3.957638 4.932948 0.000000 3.251479 3.959277 3.397812 2.123002 5.148775 4.328984 4.437869 3.337163 5.416702 4.651706 4.365042 3.656189 1.521016 0.000000 2.655987 3.217599 3.897074 2.657221 2.393826 3.093795 4.905422 3.627540 3.954308 2.318783 2.629293 3.643553 4.989320 4.626492 0.000000 4.166821 4.470081 5.449688 4.049700 3.648587 3.857903 5.499052 4.227012 5.007477 2.593550 3.949200 4.539094 6.285877 5.869280 1.565575 0.000000 3.803713 4.053677 5.090645 2.939335 4.534958 3.838291 3.863345 2.885274 5.688598 2.670784 4.434305 3.250275 4.899762 4.121615 2.404343 2.510464 0.000000 3.826523 3.760608 5.007172 2.849743 5.074494 4.862721 2.566306 3.551533 6.576098 3.990460 5.201820 2.364944 4.717895 3.544811 3.454909 3.864139 1.544090 0.000000 4.160159 5.038269 4.644795 2.799543 5.655921 3.320466 5.239157 1.665163 5.186748 3.507062 4.368901 4.553528 2.082546 1.938879 4.385175 5.288228 3.443844 3.365855 0.000000 4.232591 4.825492 5.159511 2.903577 5.483335 3.503319 4.495431 1.629073 5.666538 2.920386 4.639614 3.986952 3.593186 2.974092 3.666739 4.174743 1.988870 2.114325 1.686382 0.000000 2.930612 4.119385 2.033950 2.915808 4.169756 4.100770 6.337243 4.570296 3.657492 5.077059 3.041561 5.044150 2.198676 2.906018 4.810709 6.331360 5.672685 5.655309 3.937663 5.047242 0.000000 3.452162 4.835324 3.010946 3.202198 4.272887 2.893352 6.987445 3.775754 2.533651 4.149891 2.354830 5.666397 2.286464 3.382645 4.466436 5.844544 5.410791 5.753455 3.609928 4.706393 1.517008 0.000000 1.479401 2.380438 2.378364 2.311083 0.962646 3.490549 5.161421 4.384958 3.286807 3.482386 1.785704 3.644004 4.525143 4.325978 1.780469 3.257314 3.784163 4.351145 4.705760 4.563256 3.615894 3.601846 0.000000 4.445519 5.542275 5.177937 3.642943 4.787863 0.976608 6.672474 1.568425 3.467022 0.975116 3.083390 5.630504 4.073710 4.419871 3.102898 3.564109 3.288514 4.412598 3.088122 2.919131 4.777270 3.682316 3.934807 0.000000 3.424572 4.789656 3.515612 3.423136 3.354179 1.854783 7.172154 3.653207 0.962048 3.018756 0.985406 5.751779 3.783320 4.500385 3.337130 4.513849 4.863859 5.675437 4.259148 4.745691 3.068115 1.936201 2.753401 2.798911 0.000000 3.488325 2.820104 4.552738 3.005077 4.859653 5.954589 0.948780 4.976126 7.141541 5.272755 5.621661 0.972362 5.191121 3.811795 4.020902 4.680249 2.996776 1.784557 4.466552 3.679031 5.663560 6.184678 4.361946 5.731811 6.280845 0.000000 3.933718 4.808897 3.994744 2.764614 5.690134 4.099302 5.295236 3.019820 5.328050 4.605019 4.509827 4.548142 0.989598 0.967250 5.029314 6.211670 4.478555 4.087453 1.509339 2.994329 3.021516 3.178988 4.818920 4.180791 4.433075 4.640066 0.000000 3.504366 3.992895 4.769069 3.194641 3.365766 3.110998 5.075214 3.351686 4.470629 1.899850 3.320579 4.030320 5.333751 4.943097 0.985880 0.961330 1.891539 3.255916 4.348437 3.338218 5.495322 5.007895 2.753647 2.824410 3.846285 4.185524 5.256399 0.000000 4.160512 4.353906 5.351010 3.080583 5.226724 4.294986 3.541014 2.870959 6.266938 3.292927 5.023007 3.219025 4.698336 3.764087 3.270067 3.483659 0.975545 0.980364 3.060140 1.497831 5.779688 5.619476 4.433271 3.702769 5.380861 2.745389 4.103296 2.843803 0.000000 4.525293 5.347892 5.235760 3.176648 5.783920 3.099057 5.356988 1.019326 5.318846 2.926447 4.520828 4.742087 3.046348 2.849891 4.123439 4.748274 2.883662 3.109850 1.035128 1.039872 4.719376 4.194749 4.826508 2.578088 4.416502 4.542218 2.541485 3.862935 2.529334 0.000000 3.561096 4.835504 2.904919 3.242948 4.730091 3.682023 6.808382 4.129384 3.476720 4.828791 3.140175 5.573369 1.761783 2.925396 5.017388 6.453091 5.716895 5.803729 3.549792 4.839142 0.968985 0.972312 4.071039 4.357880 2.874174 6.082312 2.725892 5.576984 5.785573 4.327288 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0321,-1.7211,.2061;-1.1244,-2.5362,.1659;1.1076,-2.3834,-.4132;-.2349,-.5097,-.4625;.3971,-2.1482,2.1518;1.6103,1.8828,1.2478;-3.87,-1.4017,-1.3476;.2242,2.6357,-.2014;3.2697,.1342,1.9767;.1891,2.1141,1.7813;1.8585,-.3814,1.5322;-2.5137,-1.5781,-.6211;1.5875,.5935,-2.2939;.136,.1636,-2.4414;-.6797,-.0106,2.1093;-1.558,.7677,3.1455;-2.1592,1.3355,.7751;-2.7807,.7696,-.5201;.1275,1.9641,-1.722;-1.2405,2.1974,-.7639;2.4634,-1.1827,-1.3389;2.9232,.0158,-.5304;.3659,-1.3592,1.6011;.8743,2.5242,1.2216;2.5561,.2906,1.3507;-3.1777,-.9271,-.9053;.715,.9142,-2.6335;-1.1328,.8467,2.287;-2.4523,1.6006,-.1168;-.3314,2.6096,-1.0556;2.8479,-.2998,-1.447; 0.4864048 0.4723707 0.3931569 -24.64727 -24.64723 -24.64214 -19.17938 -19.16379 -19.16320 -19.14819 -19.14171 -19.13937 -19.13771 -19.13428 -19.12449 -6.86172 -1.20346 -1.16030 -1.15711 -1.08662 -1.05667 -1.05153 -1.03456 -1.03270 -1.02993 -1.02539 -1.01868 -1.01117 -0.59031 -0.58690 -0.57994 -0.57694 -0.57570 -0.55980 -0.55193 -0.54453 -0.53958 -0.53757 -0.52832 -0.50591 -0.50452 -0.46400 -0.45032 -0.44193 -0.43530 -0.43218 -0.42552 -0.41942 -0.41484 -0.40975 -0.39963 -0.39560 -0.38627 -0.38534 -0.37267 -0.37239 -0.35793 -0.35403 -0.34246 -0.34016 -0.33752 -0.33611 -0.33085 -0.31859 -0.03210 0.00077 0.00901 0.01442 0.03689 0.05740 0.06375 0.07307 0.07801 0.08392 0.10210 0.10885 0.11336 0.12218 0.12604 0.12859 0.13175 0.13797 0.14824 0.15392 0.15995 0.16449 0.16985 0.17281 0.17600 0.18613 0.19356 0.19596 0.19941 0.20462 0.21352 0.21650 0.21837 0.22129 0.22679 0.23016 0.23788 0.24099 0.24589 0.25424 0.25668 0.25746 0.26101 0.26903 0.27281 0.27508 0.28083 0.28400 0.29294 0.29873 0.30318 0.30769 0.31709 0.31981 0.32662 0.33001 0.33695 0.34791 0.35923 0.36895 0.39674 0.40663 0.41106 0.42470 0.43009 0.43773 0.44757 0.47130 0.47279 0.47995 0.48690 0.49476 0.50565 0.50911 0.52248 0.52716 0.53474 0.54767 0.55446 0.56406 0.56728 0.57305 0.58105 0.58854 0.59388 0.59947 0.60583 0.62465 0.62795 0.63337 0.64974 0.65154 0.65851 0.67326 0.69222 0.78146 0.91990 0.93070 0.95884 0.96087 0.96285 0.97018 0.97500 0.97944 0.99041 0.99586 1.00627 1.01073 1.02062 1.02349 1.03605 1.04112 1.04742 1.05469 1.05923 1.06689 1.07273 1.08091 1.08592 1.09852 1.11645 1.12439 1.12831 1.16225 1.20054 1.22700 1.24211 1.24676 1.26437 1.27847 1.28125 1.29091 1.29829 1.31659 1.32044 1.33031 1.34140 1.34993 1.35713 1.36593 1.37858 1.38256 1.39064 1.40680 1.41239 1.42716 1.43551 1.44274 1.45356 1.46174 1.46517 1.47573 1.49825 1.50530 1.51654 1.52488 1.54268 1.54926 1.56516 1.57649 1.58108 1.59589 1.59819 1.63371 1.63530 1.64554 1.65883 1.67997 1.68870 1.69642 1.71704 1.72412 1.72991 1.75884 1.77572 1.78455 1.79955 1.80944 1.82795 1.85545 1.86972 1.98136 1.99975 2.00735 2.01988 2.04152 2.04779 2.07647 2.12771 2.13955 2.15340 2.18552 2.20016 2.21495 2.24603 2.26740 2.26833 2.30961 2.32294 2.32921 2.35286 2.39138 2.39834 2.40624 2.45499 2.46853 2.47368 2.49981 2.53612 2.60975 2.62677 2.63439 2.64357 2.66710 2.67744 2.68169 2.70945 2.74148 2.75213 2.79412 2.79991 2.82399 2.86474 2.94753 3.03506 3.05731 3.06606 3.06806 3.10790 3.11084 3.11500 3.12439 3.13288 3.13822 3.14051 3.14434 3.14794 3.16938 3.17754 3.19963 3.20982 3.27249 3.28574 3.29417 3.30968 3.33232 3.34211 3.34937 3.35271 3.36124 3.48981 3.52352 3.65217 3.67115 3.68591 3.69812 3.71716 3.72561 3.73942 3.78389 3.80569 3.81120 3.83044 3.83478 3.84270 3.85927 3.86481 3.87580 3.88723 3.88971 3.90077 3.90745 3.92227 3.92907 3.93623 3.94712 3.96815 3.97992 4.09478 4.23863 4.25351 4.36660 4.65221 4.69130 4.95153 4.98154 4.98504 4.99479 5.01073 5.02200 5.03762 5.10750 5.18585 5.30876 5.36520 5.39014 5.40100 5.42148 5.42559 5.45118 5.48871 5.56349 5.61556 5.62352 5.63646 5.66765 5.67620 5.70146 5.71257 5.72358 5.76190 6.33964 6.36946 6.40881 6.42125 6.48321 6.51803 6.57150 6.64072 6.66923 14.56781 49.87888 49.88567 49.89425 49.90049 49.92043 49.92244 49.93350 49.95206 49.96166 66.83769 66.84366 66.86963 1-A. -0.7840 -1.5966 5.4018 5.6871 -75.5172 -93.6675 -70.1575 4.0581 10.2434 -0.3842 4.2636 -13.8868 9.6232 4.0581 10.2434 -0.3842 -17.6417 -27.3220 68.1551 -3.3950 -26.6429 23.6351 -21.9212 -25.5376 5.0998 -18.3625 -1390.3190 -1532.2517 -920.1908 127.7124 209.2344 10.2807 -31.6305 17.6240 32.5654 -479.9649 -341.1024 -379.7008 37.5422 4.2981 -18.5113 0 0 0 0 0 0 0 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8578,-1.3085,.5868;1.2798,-2.32,-.3133;1.8894,-1.0329,1.5054;.5372,-.1505,-.1413;-.2597,-2.5665,1.7179;-2.0437,1.3346,1.3794;1.5911,-1.6969,-3.5242;-1.55,2.0893,-.5611;-1.2772,.451,3.6111;-2.7166,.601,.2083;-.7847,-.3142,2.3365;1.3969,-1.5584,-1.993;1.4963,2.3481,.4442;1.8957,1.7689,-.9244;-1.716,-1.4819,.1387;-3.0802,-1.8448,-.5393;-1.6088,-.4173,-2.0284;-.2806,-.2765,-2.8228;.0208,2.4324,-1.0087;-.9812,1.4629,-1.9544;1.9746,.8978,1.9998;.6674,1.5586,2.3896;-.3789,-1.7132,1.2882;-2.502,1.4954,.532;-.9912,.577,2.701;1.2894,-1.0921,-2.8403;1.4511,2.5295,-.5304;-2.417,-1.1513,-.4703;-1.148,.1583,-2.6664;-.9465,2.3103,-1.3523;1.5622,1.7719,2.0754; 0.000000 1.418260 0.000000 1.408490 2.309972 0.000000 1.404928 2.299496 2.306246 0.000000 2.027545 2.560590 2.648701 3.150987 0.000000 4.004131 5.221791 4.592420 3.343548 4.303006 0.000000 4.193865 3.285517 5.081976 3.865947 5.626777 6.815174 0.000000 4.319729 5.245088 5.084082 3.090201 5.341803 2.139787 5.742961 0.000000 4.098785 5.442158 4.081995 4.211191 3.704657 2.519679 7.984459 4.490569 0.000000 4.070158 4.977525 5.056431 3.357735 4.283513 1.537001 6.145563 2.041524 3.697753 0.000000 2.597751 3.912471 2.891068 2.813214 2.394032 2.284657 6.473358 3.841674 1.565986 3.016493 0.000000 2.647328 1.847981 3.571754 2.479890 4.187032 5.619633 1.549640 4.903089 6.526375 5.140997 5.005251 0.000000 3.714653 4.734135 3.565411 2.739699 5.372115 3.799207 5.667350 3.218347 4.617442 4.566950 3.984001 4.605477 0.000000 3.582053 4.179945 3.708657 2.478507 5.515732 4.584255 4.343223 3.479635 5.689861 4.890888 4.707212 3.530108 1.538803 0.000000 2.618342 3.143517 3.881815 2.632130 2.406450 3.095058 4.939619 3.642900 3.998233 2.311847 2.657335 3.773650 5.008178 4.974228 0.000000 4.130896 4.391670 5.434812 4.014342 3.683898 3.855439 5.545493 4.221289 5.074175 2.583268 3.985316 4.715950 6.284355 6.161799 1.566034 0.000000 3.703736 3.860791 5.010382 2.870097 4.524770 3.856296 3.756879 2.905054 5.715504 2.695705 4.443220 3.215240 4.837657 4.275535 2.416841 2.533819 0.000000 3.739806 3.592748 4.900422 2.806226 5.085477 4.833520 2.452009 3.510571 6.551112 3.986481 5.184060 2.268396 4.551852 3.538959 3.504855 3.938533 1.554089 0.000000 4.152101 4.965225 4.671218 2.773124 5.701016 3.342224 5.083717 1.669030 5.191610 3.511209 4.402618 4.334577 2.072424 1.990608 4.433383 5.303909 3.437460 3.274161 0.000000 4.185735 4.702736 5.141962 2.862861 5.499322 3.501377 4.366376 1.630115 5.664461 2.903765 4.648548 3.845156 3.560185 3.071053 3.686897 4.165298 1.983581 2.066584 1.684730 0.000000 2.848064 4.023396 1.994842 2.783830 4.131966 4.089358 6.115073 4.516731 3.656478 5.030448 3.032543 4.723262 2.179970 3.052217 4.769461 6.286558 5.549489 5.451853 3.901699 4.969125 0.000000 3.392110 4.767009 2.998494 3.056751 4.281004 2.901872 6.813546 3.728961 2.549490 4.138430 2.370365 5.427253 2.257310 3.540597 4.471229 5.848626 5.348256 5.606763 3.567928 4.647332 1.515735 0.000000 1.478321 2.384211 2.378061 2.307601 0.962740 3.474074 5.200028 4.387547 3.299420 3.462214 1.794724 3.734162 4.552330 4.711165 1.778426 3.264101 3.767220 4.355953 4.756228 4.578808 3.586509 3.607294 0.000000 4.376436 5.438185 5.159847 3.521247 4.788859 0.976660 6.587630 1.566477 3.474396 0.975090 3.078930 5.559039 4.089197 4.640694 3.104333 3.555175 3.318411 4.396538 3.101041 2.914843 4.748853 3.674176 3.921057 0.000000 3.382854 4.757736 3.509807 3.308198 3.373882 1.851669 7.112779 3.638788 0.962193 3.031769 0.984690 5.683006 3.797115 4.785241 3.366013 4.552938 4.872101 5.634384 4.269506 4.739012 3.064380 1.952233 2.759700 2.798345 0.000000 3.460972 2.809565 4.387364 2.955849 5.034985 5.899556 0.961468 4.835140 7.112590 5.311230 5.630935 0.973136 4.760860 3.496256 4.249645 4.995537 3.084551 1.769256 4.169655 3.531099 5.277911 5.896234 4.496031 5.695867 6.220425 0.000000 4.041061 4.857396 4.126436 2.858180 5.826752 4.157999 5.181218 3.033395 5.377304 4.651314 4.615722 4.342023 0.992312 0.965123 5.154620 6.298263 4.504534 4.015961 1.511247 3.013571 3.055898 3.175450 4.965618 4.221986 4.496572 4.298613 0.000000 3.444814 3.880314 4.739441 3.136408 3.383020 3.120925 5.068393 3.355769 4.530318 1.902839 3.353107 4.126784 5.328818 5.228145 0.985669 0.962107 1.902506 3.296039 4.367556 3.331403 5.439351 5.003582 2.749902 2.831399 3.882939 4.399806 5.339871 0.000000 4.093705 4.192068 5.296141 3.051474 5.237929 4.307498 3.417636 2.884922 6.285634 3.304618 5.038353 3.142820 4.632896 3.859183 3.298754 3.502953 0.975078 0.982881 3.047247 1.495597 5.663190 5.551597 4.442250 3.721726 5.386059 2.744981 4.115926 2.854542 0.000000 4.484556 5.241715 5.233139 3.118242 5.803546 3.101323 5.216701 1.019410 5.310515 2.913879 4.530099 4.568240 3.032481 2.924776 4.146866 4.741238 2.887165 3.049219 1.033746 1.040115 4.665260 4.143874 4.845991 2.575764 4.408641 4.334723 2.543992 3.863062 2.529573 0.000000 3.492968 4.746525 2.880810 3.108086 4.719034 3.698449 6.586983 4.091145 3.487901 4.813051 3.150919 5.260211 1.731223 3.018222 5.008505 6.439710 5.629276 5.619975 3.510459 4.775301 0.969475 0.972134 4.066206 4.356163 2.887754 5.695709 2.715907 5.555152 5.695066 4.281607 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2696,-1.6757,.2436;-.826,-2.5754,.2826;1.3238,-2.2465,-.4958;-.1444,-.4737,-.3543;.9032,-2.1248,2.1164;1.4652,2.0334,1.1632;-3.7015,-1.7914,-1.1;-.1404,2.6083,-.1292;3.4366,.5323,1.6201;.0796,2.0688,1.8274;2.0561,-.1637,1.3707;-2.2165,-1.802,-.6574;1.1871,.761,-2.4058;-.242,.2803,-2.7134;-.4555,-.1424,2.2383;-1.3352,.5303,3.3455;-2.2314,.9457,1.0122;-2.8255,.353,-.2958;-.324,1.9668,-1.659;-1.5896,1.9901,-.5473;2.3295,-.892,-1.5604;2.7556,.3666,-.8311;.7118,-1.3283,1.6107;.6531,2.5729,1.221;2.627,.5929,1.1037;-2.9117,-1.2454,-1.0495;.2987,1.0798,-2.7122;-1.0167,.6412,2.4445;-2.6416,1.2012,.1653;-.7797,2.5265,-.919;2.5991,.0241,-1.7274; 0.4834183 0.4736904 0.4092918 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.10D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 406 406 406 407 MxSgAt= 31 MxSgA2= 31. 1 -3.08447752e-01 -6.28160950e-01 2.12522833e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 0.000014480 0.000076076 0.000031913 -0.000076385 -0.000033151 -0.000077974 -0.000001376 -0.000004963 -0.000026922 -0.000005469 -0.000003803 0.000007233 0.000036806 -0.000182051 0.000084155 -0.000249516 -0.000185362 0.000095729 0.007239952 -0.004948446 -0.008675148 0.000012414 -0.000008508 0.000009525 -0.000032180 -0.000008342 0.000156720 -0.000017586 0.000062920 -0.000060197 -0.000020536 0.000038877 0.000007161 -0.000473855 0.000327842 -0.000336686 -0.000005423 -0.000020017 -0.000031905 0.000014987 0.000089351 0.000016817 -0.000089561 0.000063412 -0.000107578 -0.000554916 -0.000580352 -0.000057695 0.000228599 -0.000061616 -0.000113472 -0.000020314 -0.000088285 0.000050160 -0.000015324 0.000007897 -0.000021379 -0.000002543 -0.000021964 0.000035241 -0.000022533 -0.000009391 -0.000002311 0.000008136 0.000051029 -0.000009023 -0.000035671 0.000130853 -0.000044065 0.000195147 0.000085070 -0.000010696 0.000114839 0.000030566 -0.000202380 -0.006622343 0.004734159 0.009052384 -0.000015175 -0.000051090 0.000028411 0.000598279 0.000545500 0.000168327 -0.000222906 0.000019214 0.000037904 -0.000009417 -0.000024298 0.000000396 0.000029388 -0.000031128 -0.000004646 0.009052384 0.001803982 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99347424402 -1012.99347463175 -0.000000387732 -1012.99347462932 0.000000002429 -1012.99347463815 -0.000000008828 -1012.99347463825 -0.000000000101 -1012.99347463827 -0.000000000015 -1012.99347464 6 1.009878243987e+03 -4.657845220483e+03 1.507177909809e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT25321.500S Thu Mar 14 10:48:58 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.826856 -0.338622 -0.400611 -0.406126 0.306022 0.352683 0.309267 0.476791 0.297514 0.312048 0.350727 0.304617 0.421010 0.255611 0.355678 0.305400 0.342932 0.420201 0.529828 0.462349 0.279510 0.345265 -0.763843 -0.612791 -0.698715 -0.669434 -0.642073 -0.708426 -0.680496 -0.717873 -0.615300 -0.00000 -24.64672 -24.64348 -24.64155 -19.17722 -19.16306 -19.16209 -19.14700 -19.14315 -19.13999 -19.13792 -19.13373 -19.12376 -6.86003 -1.20198 -1.15824 -1.15610 -1.08461 -1.05542 -1.05046 -1.03516 -1.03156 -1.02872 -1.02432 -1.01777 -1.01047 -0.58937 -0.58552 -0.57758 -0.57506 -0.57448 -0.55752 -0.55069 -0.54512 -0.54245 -0.53693 -0.52760 -0.50477 -0.50247 -0.46177 -0.44770 -0.44042 -0.43410 -0.43016 -0.42105 -0.41801 -0.41408 -0.40915 -0.39937 -0.39610 -0.38669 -0.38386 -0.37186 -0.37097 -0.35748 -0.35306 -0.34163 -0.33858 -0.33722 -0.33554 -0.33271 -0.31816 -0.03145 -0.00022 0.00764 0.01449 0.03681 0.05790 0.06400 0.07363 0.07964 0.08217 0.09832 0.10820 0.11590 0.12295 0.12367 0.13134 0.13439 0.13992 0.15118 0.15381 0.15949 0.16432 0.16823 0.17570 0.17851 0.18908 0.19200 0.19572 0.19921 0.20484 0.21197 0.21554 0.21895 0.22698 0.22929 0.23411 0.23615 0.24181 0.24647 0.25058 0.25619 0.25852 0.26903 0.27127 0.27587 0.28083 0.28135 0.28954 0.29544 0.30148 0.30509 0.30789 0.31827 0.32121 0.33071 0.33514 0.34169 0.34829 0.36266 0.37554 0.37905 0.40550 0.41135 0.42361 0.43614 0.43942 0.45225 0.46381 0.47190 0.47918 0.48725 0.49950 0.50408 0.50697 0.51761 0.52436 0.53638 0.54719 0.55388 0.56111 0.56523 0.57252 0.58127 0.59064 0.60107 0.60481 0.61519 0.62443 0.63172 0.63790 0.64808 0.65863 0.66895 0.68091 0.68748 0.76850 0.92431 0.93544 0.95562 0.96163 0.96719 0.97883 0.98170 0.98673 0.99401 1.00243 1.01002 1.01588 1.02291 1.03334 1.03890 1.04838 1.05231 1.05966 1.06311 1.06687 1.07772 1.08239 1.09203 1.09746 1.11769 1.12392 1.12833 1.15659 1.19824 1.21774 1.24465 1.25470 1.25675 1.27003 1.27936 1.28147 1.29328 1.31223 1.31783 1.33060 1.33843 1.34335 1.35462 1.36300 1.37597 1.38181 1.39415 1.40337 1.41079 1.41704 1.42160 1.43375 1.45012 1.46032 1.46441 1.48115 1.49447 1.50239 1.51723 1.52527 1.54637 1.55672 1.57176 1.58019 1.58730 1.60412 1.61325 1.61665 1.63654 1.65986 1.66757 1.67716 1.68541 1.70402 1.71598 1.73793 1.75262 1.75687 1.78077 1.80000 1.81227 1.81614 1.83035 1.85630 1.86348 1.96987 1.99937 2.01113 2.01933 2.02960 2.06565 2.06737 2.13530 2.14139 2.15814 2.19223 2.20444 2.21742 2.25333 2.27311 2.28773 2.30582 2.32565 2.33745 2.36481 2.37266 2.39674 2.41909 2.46296 2.46573 2.48029 2.49866 2.53345 2.62000 2.63309 2.64316 2.65439 2.68239 2.68342 2.68628 2.71575 2.73347 2.76075 2.80597 2.81156 2.82784 2.84863 2.95135 3.03541 3.05616 3.06624 3.09956 3.11132 3.11389 3.11703 3.12518 3.13074 3.13710 3.14442 3.14678 3.15028 3.17011 3.18130 3.19130 3.21355 3.27956 3.28770 3.29642 3.30500 3.32160 3.32435 3.33965 3.35394 3.36030 3.49062 3.52677 3.65980 3.67155 3.68404 3.70201 3.71214 3.71876 3.73318 3.78629 3.80670 3.81662 3.83116 3.83563 3.85037 3.86168 3.86759 3.87519 3.89452 3.89637 3.90220 3.91128 3.92319 3.93067 3.93622 3.94260 3.97018 3.97763 4.09575 4.24059 4.25504 4.37037 4.65182 4.70263 4.96959 4.98380 4.99100 4.99644 5.01457 5.02148 5.04048 5.10741 5.18831 5.30800 5.36570 5.38537 5.39945 5.41887 5.42557 5.45677 5.49310 5.56629 5.62442 5.63650 5.64152 5.64446 5.67728 5.70031 5.71769 5.72892 5.76889 6.33500 6.37592 6.41352 6.42598 6.49890 6.54574 6.57420 6.64118 6.68473 14.56765 49.87818 49.88412 49.89461 49.89932 49.91855 49.92755 49.93813 49.95042 49.96696 66.83953 66.84748 66.87153 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.804999 -0.352539 -0.384931 -0.384418 0.304483 0.358027 0.288019 0.489713 0.298444 0.315973 0.349040 0.299339 0.446991 0.261190 0.357053 0.305522 0.355533 0.412790 0.558932 0.475067 0.279092 0.347729 -0.751248 -0.624659 -0.701007 -0.629192 -0.681771 -0.711379 -0.697159 -0.766896 -0.622737 -0.00000 -1.07045184e-01 -7.43221349e-01 2.21437363e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2721 -1.8891 5.6284 5.9432 -73.0142 -92.7683 -72.2426 6.3773 9.1776 -0.3715 6.3275 -13.4266 7.0991 6.3773 9.1776 -0.3715 -1.9234 -29.6542 71.9738 -5.4348 -30.4860 30.9864 -15.6305 -25.7104 4.2327 -11.8619 -1266.4732 -1479.2710 -961.5435 159.6062 173.4649 26.8418 -33.4755 -1.9549 38.7828 -433.7834 -386.2111 -399.5567 29.5051 15.1464 -25.1858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9934746 4.956E-9 1.473E-5 -2.4660423,-3.7024149,6.1684572,5.0606557,-9.3273326,1.5502841 C01 [X(B1F3H18O9)] -1.2724377 -1.8829037 0.5503299 0.000005782 0.000034173 0.000039918 0.000003659 -0.000002802 -0.000024797 -0.000008405 -0.000005882 -0.000013123 -0.000000004 -0.000012670 0.000005960 -0.000012301 0.000003344 0.000004443 -0.000008105 -0.000017903 0.000009410 -0.000008579 0.000014292 0.000004295 -0.000005938 -0.000005383 0.000008030 0.000001478 0.000001977 0.000001198 -0.000006577 -0.000008466 0.000006271 -0.000002067 -0.000001999 0.000002649 0.000000487 -0.000005848 0.000017188 0.000066465 0.000008834 0.000000632 -0.000001146 -0.000001956 -0.000002743 -0.000012741 0.000002696 -0.000006117 -0.000001770 0.000002027 -0.000001325 -0.000018268 0.000010719 0.000020708 -0.000016060 0.000013053 0.000003655 0.000018523 -0.000006743 0.000000383 0.000002042 0.000001223 0.000004781 -0.000002090 0.000004948 -0.000005066 -0.000009543 0.000002881 0.000007965 0.000024826 -0.000012243 -0.000014994 0.000013222 0.000019013 -0.000011533 0.000006101 0.000008892 -0.000014114 0.000023774 -0.000021291 -0.000011219 -0.000044880 0.000001913 0.000001520 0.000010450 0.000002942 -0.000007731 0.000021625 -0.000028449 -0.000018299 -0.000014696 0.000006981 -0.000009607 -0.000025264 -0.000008273 0.000001665 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8578,-1.3085,.5868;1.2798,-2.32,-.3133;1.8894,-1.0329,1.5054;.5372,-.1505,-.1413;-.2597,-2.5665,1.7179;-2.0437,1.3346,1.3794;1.5911,-1.6969,-3.5242;-1.55,2.0893,-.5611;-1.2772,.451,3.6111;-2.7166,.601,.2083;-.7847,-.3142,2.3365;1.3969,-1.5584,-1.993;1.4963,2.3481,.4442;1.8957,1.7689,-.9244;-1.716,-1.4819,.1387;-3.0802,-1.8448,-.5393;-1.6088,-.4173,-2.0284;-.2806,-.2765,-2.8228;.0208,2.4324,-1.0087;-.9812,1.4629,-1.9544;1.9746,.8978,1.9998;.6674,1.5586,2.3896;-.3789,-1.7132,1.2882;-2.502,1.4954,.532;-.9912,.577,2.701;1.2894,-1.0921,-2.8403;1.4511,2.5295,-.5304;-2.417,-1.1513,-.4703;-1.148,.1583,-2.6664;-.9465,2.3103,-1.3523;1.5622,1.7719,2.0754; Gaussian 16 GINC-CIBELES2-224 LAMSABHI Optimization 9-agua-BF3/ CONF97 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8578,-1.3085,.5868;1.2798,-2.32,-.3133;1.8894,-1.0329,1.5054;.5372,-.1505,-.1413;-.2597,-2.5665,1.7179;-2.0437,1.3346,1.3794;1.5911,-1.6969,-3.5242;-1.55,2.0893,-.5611;-1.2772,.451,3.6111;-2.7166,.601,.2083;-.7847,-.3142,2.3365;1.3969,-1.5584,-1.993;1.4963,2.3481,.4442;1.8957,1.7689,-.9244;-1.716,-1.4819,.1387;-3.0802,-1.8448,-.5393;-1.6088,-.4173,-2.0284;-.2806,-.2765,-2.8228;.0208,2.4324,-1.0087;-.9812,1.4629,-1.9544;1.9746,.8978,1.9998;.6674,1.5586,2.3896;-.3789,-1.7132,1.2882;-2.502,1.4954,.532;-.9912,.577,2.701;1.2894,-1.0921,-2.8403;1.4511,2.5295,-.5304;-2.417,-1.1513,-.4703;-1.148,.1583,-2.6664;-.9465,2.3103,-1.3523;1.5622,1.7719,2.0754; Optimization 9-agua-BF3/ CONF97 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF97/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 5 6 6 7 8 8 9 10 10 11 11 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 12 23 24 25 26 24 30 25 24 28 23 25 26 27 31 27 23 28 28 28 29 26 29 27 30 29 30 31 25 31 1.4183 1.4085 1.4049 1.4783 1.848 0.9627 0.9767 1.8517 0.9615 1.5665 1.0194 0.9622 0.9751 1.9028 1.7947 0.9847 0.9731 0.9923 1.7312 0.9651 1.7784 0.9857 0.9621 1.9025 0.9751 1.7693 0.9829 1.5112 1.0337 1.4956 1.0401 0.9695 1.9522 0.9721 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 4 1 24 24 27 28 25 1 1 1 5 5 11 6 6 8 6 6 6 9 9 11 7 7 12 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 13 13 21 1 1 1 1 1 1 2 6 10 13 17 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 12 25 28 31 29 31 5 11 15 11 15 15 8 10 10 9 11 22 11 22 22 12 18 18 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 21 22 22 109.6071 109.0757 110.7781 110.1157 110.9044 106.2987 107.5642 162.4311 158.1887 171.0868 164.6659 160.7232 110.5382 104.6477 106.6601 117.2726 119.791 96.0933 112.5005 103.9048 104.4667 124.0331 103.017 99.4013 107.0905 117.985 102.5864 106.4521 125.1288 108.0748 103.6423 110.0119 104.8414 101.5692 125.5115 90.2097 107.0236 109.4694 120.8102 105.0701 104.8398 111.2989 108.7604 104.6474 108.6547 104.056 110.037 102.6418 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 24 23 2 23 26 27 29 24 23 2 23 26 27 29 8 11 12 15 18 19 20 8 11 12 15 18 19 20 30 25 26 28 29 30 30 30 25 26 28 29 30 30 1 8 6 6 4 1 1 1 8 6 6 4 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.351 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.0954 170.1744 168.8591 171.6893 177.3792 176.1224 171.2501 183.3333 184.9727 175.1941 182.3407 182.0125 187.2791 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3 4 23 2 2 2 3 3 3 4 4 4 1 1 25 25 24 24 24 1 1 1 5 5 5 15 15 15 1 1 1 5 5 5 11 11 11 6 6 10 10 28 28 24 24 24 31 31 27 27 29 29 29 28 28 7 7 12 12 13 13 14 14 17 17 18 18 31 31 31 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 6 6 6 6 6 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 10 10 10 10 10 13 13 13 13 17 17 17 17 17 26 26 26 26 27 27 27 27 29 29 29 29 22 22 22 22 22 2 2 2 23 23 23 23 23 23 23 23 23 26 26 24 24 25 25 25 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 30 30 30 30 24 24 28 28 28 27 27 31 31 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 30 30 25 25 25 31 31 12 12 12 5 11 15 5 11 15 5 11 15 7 18 8 10 9 11 22 6 9 22 6 9 22 6 9 22 10 16 17 10 16 17 10 16 17 19 20 19 20 6 8 15 16 17 14 19 21 22 10 15 16 18 20 17 20 17 20 8 20 8 20 8 19 8 19 6 9 11 13 21 -113.9438 6.6856 123.3533 54.3587 -178.507 -77.3945 -67.5875 59.5468 160.6593 172.7265 -60.1392 40.9733 178.2715 -46.8541 -78.1836 34.2188 -132.5234 -11.1842 94.1816 90.2755 -137.1564 -10.1507 -146.1007 -13.5326 113.473 -17.4649 115.1032 -117.8912 -91.712 135.9755 -0.1656 139.9945 7.682 -128.4591 14.2393 -118.0732 105.7857 -2.7282 111.0424 -113.0803 0.6903 -67.293 50.8078 48.7119 169.5893 -61.2239 -31.6376 80.0109 28.3793 -80.9778 25.1465 -77.2109 157.8734 109.1513 -8.2676 99.2563 -150.5976 -26.1059 84.0401 1.5709 -110.9687 111.8697 -0.67 -10.2102 104.1677 -122.1784 -7.8005 -98.5659 124.5151 7.1517 82.9423 -27.3458 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00024 0.00040 0.00047 0.00061 0.00076 0.00104 0.00185 0.00239 0.00284 0.00332 0.00414 0.00450 0.00531 0.00562 0.00600 0.00707 0.00754 0.00833 0.00896 0.00949 0.00980 0.01003 0.01122 0.01209 0.01245 0.01382 0.01407 0.01436 0.01492 0.01582 0.01670 0.01687 0.01744 0.01818 0.01923 0.02034 0.02047 0.02172 0.02371 0.02589 0.02673 0.02809 0.02889 0.03069 0.03324 0.03629 0.03810 0.04171 0.04247 0.04566 0.05178 0.05820 0.06036 0.06312 0.06612 0.07072 0.07395 0.07455 0.07993 0.10849 0.12839 0.14044 0.16329 0.20014 0.24903 0.26938 0.28073 0.31065 0.32350 0.33671 0.39064 0.39862 0.42587 0.45179 0.45535 0.45910 0.46966 0.47605 0.49299 0.49483 0.50954 0.52898 0.53547 0.53974 0.54005 0.54242 Angle between quadratic step and forces= 79.69 degrees. 1 2 3 0.00073643 0.00000264 0.00000000 0.00000680 0.00000090 0.00000090 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.68012 2.66166 2.65493 2.79362 3.49218 1.81931 1.84562 3.49915 1.81691 2.96021 1.92640 1.81828 1.84265 3.59584 3.39154 1.86079 1.83896 1.87520 3.27154 1.82382 3.36074 1.86264 1.81812 3.59522 1.84263 3.34341 1.85738 2.85584 1.95350 2.82627 1.96553 1.83204 3.68919 1.83707 1.91301 1.90373 1.93344 1.92188 1.93565 1.85526 1.87735 2.83496 2.76091 2.98603 2.87396 2.80515 1.92926 1.82645 1.86157 2.04679 2.09075 1.67714 1.96350 1.81348 1.82329 2.16479 1.79799 1.73488 1.86908 2.05923 1.79047 1.85794 2.18391 1.88626 1.80890 1.92007 1.82983 1.77272 2.19059 1.57446 1.86791 1.91060 2.10854 1.83382 1.82980 1.94253 1.89823 1.82644 1.89638 1.81612 1.92051 1.79144 3.04300 2.89891 2.97010 2.94715 2.99654 3.09585 3.07392 2.98888 3.19977 3.22838 3.05771 3.18245 3.17672 3.26864 -1.98870 0.11668 2.15292 0.94874 -3.11554 -1.35079 -1.17962 1.03929 2.80403 3.01465 -1.04963 0.71512 3.11143 -0.81776 -1.36456 0.59723 -2.31297 -0.19520 1.64378 1.57561 -2.39383 -0.17716 -2.54994 -0.23619 1.98048 -0.30482 2.00893 -2.05759 -1.60068 2.37322 -0.00289 2.44337 0.13408 -2.24203 0.24852 -2.06077 1.84631 -0.04762 1.93806 -1.97362 0.01205 -1.17448 0.88676 0.85018 2.95989 -1.06856 -0.55218 1.39645 0.49531 -1.41333 0.43889 -1.34758 2.75541 1.90505 -0.14430 1.73235 -2.62842 -0.45563 1.46678 0.02742 -1.93677 1.95249 -0.01169 -0.17820 1.81807 -2.13242 -0.13614 -1.72030 2.17320 0.12482 1.44762 -0.47727 0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00009 -0.00006 -0.00008 -0.00145 -0.00001 0.00004 -0.00099 -0.00003 -0.00026 0.00006 0.00001 -0.00001 0.00040 0.00027 -0.00000 0.00005 -0.00002 0.00033 0.00001 0.00055 -0.00004 0.00000 -0.00112 0.00004 0.00064 -0.00005 -0.00017 0.00006 0.00034 -0.00007 -0.00001 -0.00027 0.00001 -0.00003 -0.00005 -0.00000 0.00005 0.00010 -0.00007 0.00054 0.00028 -0.00080 -0.00043 0.00057 -0.00007 0.00026 -0.00065 0.00029 0.00002 0.00006 -0.00010 0.00010 -0.00008 0.00009 0.00037 0.00017 -0.00005 -0.00000 -0.00080 0.00046 0.00011 -0.00075 -0.00017 0.00010 0.00049 -0.00016 0.00013 0.00000 0.00024 0.00003 -0.00021 -0.00018 0.00020 -0.00049 -0.00025 0.00016 0.00006 -0.00017 -0.00017 0.00032 -0.00003 0.00043 -0.00021 -0.00078 0.00006 0.00065 0.00027 -0.00019 -0.00010 -0.00001 -0.00039 -0.00020 -0.00058 0.00051 -0.00009 0.00018 0.00019 0.00007 0.00034 0.00010 -0.00015 0.00032 0.00008 -0.00017 0.00024 -0.00000 -0.00025 0.00052 -0.00039 0.00359 0.00370 -0.00402 -0.00361 -0.00310 0.00083 0.00146 0.00082 0.00066 0.00129 0.00065 0.00065 0.00128 0.00064 0.00017 -0.00001 0.00045 -0.00050 -0.00068 -0.00022 -0.00051 -0.00069 -0.00023 -0.00052 -0.00054 -0.00058 -0.00059 -0.00014 -0.00002 0.00004 0.00020 0.00018 -0.01476 -0.01469 0.01495 0.01494 0.00046 0.00025 0.00056 -0.00100 -0.00059 0.00082 0.00049 0.00125 0.00091 -0.00038 -0.00052 -0.00010 -0.00024 0.00055 0.00066 0.00073 0.00084 -0.00404 -0.00386 -0.00377 0.00363 0.00371 0.00016 -0.00009 -0.00006 -0.00008 -0.00145 -0.00001 0.00004 -0.00099 -0.00003 -0.00026 0.00006 0.00001 -0.00001 0.00040 0.00027 -0.00000 0.00005 -0.00002 0.00033 0.00001 0.00055 -0.00003 0.00000 -0.00112 0.00004 0.00064 -0.00005 -0.00017 0.00006 0.00034 -0.00007 -0.00001 -0.00027 0.00001 -0.00003 -0.00005 -0.00000 0.00005 0.00010 -0.00007 0.00054 0.00028 -0.00080 -0.00044 0.00057 -0.00008 0.00026 -0.00065 0.00029 0.00002 0.00006 -0.00010 0.00010 -0.00008 0.00009 0.00037 0.00017 -0.00005 -0.00000 -0.00080 0.00046 0.00011 -0.00075 -0.00017 0.00010 0.00049 -0.00016 0.00013 0.00000 0.00024 0.00003 -0.00020 -0.00018 0.00020 -0.00049 -0.00025 0.00016 0.00006 -0.00017 -0.00017 0.00032 -0.00003 0.00043 -0.00021 -0.00078 0.00006 0.00065 0.00027 -0.00019 -0.00010 -0.00001 -0.00039 -0.00020 -0.00058 0.00051 -0.00009 0.00018 0.00019 0.00007 0.00035 0.00010 -0.00015 0.00032 0.00008 -0.00017 0.00024 -0.00000 -0.00025 0.00052 -0.00039 0.00359 0.00370 -0.00402 -0.00361 -0.00310 0.00083 0.00146 0.00082 0.00066 0.00129 0.00065 0.00065 0.00128 0.00064 0.00017 -0.00001 0.00045 -0.00050 -0.00068 -0.00022 -0.00051 -0.00069 -0.00023 -0.00052 -0.00054 -0.00058 -0.00059 -0.00014 -0.00002 0.00004 0.00020 0.00018 -0.01476 -0.01469 0.01495 0.01494 0.00046 0.00025 0.00056 -0.00100 -0.00059 0.00082 0.00049 0.00125 0.00091 -0.00038 -0.00052 -0.00010 -0.00024 0.00055 0.00066 0.00073 0.00084 -0.00404 -0.00386 -0.00377 0.00363 0.00371 2.68028 2.66157 2.65487 2.79354 3.49073 1.81930 1.84566 3.49816 1.81688 2.95995 1.92647 1.81829 1.84264 3.59625 3.39180 1.86079 1.83901 1.87518 3.27187 1.82383 3.36129 1.86261 1.81812 3.59409 1.84267 3.34405 1.85732 2.85567 1.95356 2.82661 1.96547 1.83203 3.68892 1.83708 1.91297 1.90368 1.93344 1.92193 1.93575 1.85519 1.87789 2.83524 2.76011 2.98559 2.87453 2.80507 1.92952 1.82579 1.86186 2.04682 2.09080 1.67704 1.96360 1.81340 1.82337 2.16515 1.79815 1.73483 1.86908 2.05843 1.79093 1.85805 2.18316 1.88609 1.80900 1.92056 1.82967 1.77285 2.19059 1.57470 1.86794 1.91040 2.10836 1.83402 1.82931 1.94228 1.89839 1.82650 1.89621 1.81595 1.92083 1.79140 3.04343 2.89870 2.96932 2.94721 2.99720 3.09612 3.07372 2.98877 3.19976 3.22799 3.05751 3.18187 3.17723 3.26854 -1.98852 0.11687 2.15300 0.94908 -3.11544 -1.35094 -1.17930 1.03936 2.80386 3.01489 -1.04963 0.71487 3.11195 -0.81815 -1.36097 0.60093 -2.31698 -0.19881 1.64068 1.57644 -2.39237 -0.17635 -2.54928 -0.23490 1.98113 -0.30417 2.01020 -2.05695 -1.60051 2.37321 -0.00244 2.44286 0.13339 -2.24226 0.24801 -2.06146 1.84608 -0.04814 1.93752 -1.97420 0.01146 -1.17462 0.88674 0.85022 2.96009 -1.06838 -0.56694 1.38176 0.51026 -1.39839 0.43935 -1.34734 2.75597 1.90405 -0.14489 1.73317 -2.62794 -0.45438 1.46769 0.02704 -1.93729 1.95239 -0.01194 -0.17765 1.81873 -2.13169 -0.13530 -1.72434 2.16934 0.12105 1.45124 -0.47356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.003088 0.000737 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.807699e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1127.8313232887 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0357312396 0.000000 1.418260 0.000000 1.408490 2.309972 0.000000 1.404928 2.299496 2.306246 0.000000 2.027545 2.560590 2.648701 3.150987 0.000000 4.004131 5.221791 4.592420 3.343548 4.303006 0.000000 4.193865 3.285517 5.081976 3.865947 5.626777 6.815174 0.000000 4.319729 5.245088 5.084082 3.090201 5.341803 2.139787 5.742961 0.000000 4.098785 5.442158 4.081995 4.211191 3.704657 2.519679 7.984459 4.490569 0.000000 4.070158 4.977525 5.056431 3.357735 4.283513 1.537001 6.145563 2.041524 3.697753 0.000000 2.597751 3.912471 2.891068 2.813214 2.394032 2.284657 6.473358 3.841674 1.565986 3.016493 0.000000 2.647328 1.847981 3.571754 2.479890 4.187032 5.619633 1.549640 4.903089 6.526375 5.140997 5.005251 0.000000 3.714653 4.734135 3.565411 2.739699 5.372115 3.799207 5.667350 3.218347 4.617442 4.566950 3.984001 4.605477 0.000000 3.582053 4.179945 3.708657 2.478507 5.515732 4.584255 4.343223 3.479635 5.689861 4.890888 4.707212 3.530108 1.538803 0.000000 2.618342 3.143517 3.881815 2.632130 2.406450 3.095058 4.939619 3.642900 3.998233 2.311847 2.657335 3.773650 5.008178 4.974228 0.000000 4.130896 4.391670 5.434812 4.014342 3.683898 3.855439 5.545493 4.221289 5.074175 2.583268 3.985316 4.715950 6.284355 6.161799 1.566034 0.000000 3.703736 3.860791 5.010382 2.870097 4.524770 3.856296 3.756879 2.905054 5.715504 2.695705 4.443220 3.215240 4.837657 4.275535 2.416841 2.533819 0.000000 3.739806 3.592748 4.900422 2.806226 5.085477 4.833520 2.452009 3.510571 6.551112 3.986481 5.184060 2.268396 4.551852 3.538959 3.504855 3.938533 1.554089 0.000000 4.152101 4.965225 4.671218 2.773124 5.701016 3.342224 5.083717 1.669030 5.191610 3.511209 4.402618 4.334577 2.072424 1.990608 4.433383 5.303909 3.437460 3.274161 0.000000 4.185735 4.702736 5.141962 2.862861 5.499322 3.501377 4.366376 1.630115 5.664461 2.903765 4.648548 3.845156 3.560185 3.071053 3.686897 4.165298 1.983581 2.066584 1.684730 0.000000 2.848064 4.023396 1.994842 2.783830 4.131966 4.089358 6.115073 4.516731 3.656478 5.030448 3.032543 4.723262 2.179970 3.052217 4.769461 6.286558 5.549489 5.451853 3.901699 4.969125 0.000000 3.392110 4.767009 2.998494 3.056751 4.281004 2.901872 6.813546 3.728961 2.549490 4.138430 2.370365 5.427253 2.257310 3.540597 4.471229 5.848626 5.348256 5.606763 3.567928 4.647332 1.515735 0.000000 1.478321 2.384211 2.378061 2.307601 0.962740 3.474074 5.200028 4.387547 3.299420 3.462214 1.794724 3.734162 4.552330 4.711165 1.778426 3.264101 3.767220 4.355953 4.756228 4.578808 3.586509 3.607294 0.000000 4.376436 5.438185 5.159847 3.521247 4.788859 0.976660 6.587630 1.566477 3.474396 0.975090 3.078930 5.559039 4.089197 4.640694 3.104333 3.555175 3.318411 4.396538 3.101041 2.914843 4.748853 3.674176 3.921057 0.000000 3.382854 4.757736 3.509807 3.308198 3.373882 1.851669 7.112779 3.638788 0.962193 3.031769 0.984690 5.683006 3.797115 4.785241 3.366013 4.552938 4.872101 5.634384 4.269506 4.739012 3.064380 1.952233 2.759700 2.798345 0.000000 3.460972 2.809565 4.387364 2.955849 5.034985 5.899556 0.961468 4.835140 7.112590 5.311230 5.630935 0.973136 4.760860 3.496256 4.249645 4.995537 3.084551 1.769256 4.169655 3.531099 5.277911 5.896234 4.496031 5.695867 6.220425 0.000000 4.041061 4.857396 4.126436 2.858180 5.826752 4.157999 5.181218 3.033395 5.377304 4.651314 4.615722 4.342023 0.992312 0.965123 5.154620 6.298263 4.504534 4.015961 1.511247 3.013571 3.055898 3.175450 4.965618 4.221986 4.496572 4.298613 0.000000 3.444814 3.880314 4.739441 3.136408 3.383020 3.120925 5.068393 3.355769 4.530318 1.902839 3.353107 4.126784 5.328818 5.228145 0.985669 0.962107 1.902506 3.296039 4.367556 3.331403 5.439351 5.003582 2.749902 2.831399 3.882939 4.399806 5.339871 0.000000 4.093705 4.192068 5.296141 3.051474 5.237929 4.307498 3.417636 2.884922 6.285634 3.304618 5.038353 3.142820 4.632896 3.859183 3.298754 3.502953 0.975078 0.982881 3.047247 1.495597 5.663190 5.551597 4.442250 3.721726 5.386059 2.744981 4.115926 2.854542 0.000000 4.484556 5.241715 5.233139 3.118242 5.803546 3.101323 5.216701 1.019410 5.310515 2.913879 4.530099 4.568240 3.032481 2.924776 4.146866 4.741238 2.887165 3.049219 1.033746 1.040115 4.665260 4.143874 4.845991 2.575764 4.408641 4.334723 2.543992 3.863062 2.529573 0.000000 3.492968 4.746525 2.880810 3.108086 4.719034 3.698449 6.586983 4.091145 3.487901 4.813051 3.150919 5.260211 1.731223 3.018222 5.008505 6.439710 5.629276 5.619975 3.510459 4.775301 0.969475 0.972134 4.066206 4.356163 2.887754 5.695709 2.715907 5.555152 5.695066 4.281607 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2696,-1.6757,.2436;-.826,-2.5754,.2826;1.3238,-2.2465,-.4958;-.1444,-.4737,-.3543;.9032,-2.1248,2.1164;1.4652,2.0334,1.1632;-3.7015,-1.7914,-1.1;-.1404,2.6083,-.1292;3.4366,.5323,1.6201;.0796,2.0688,1.8274;2.0561,-.1637,1.3707;-2.2165,-1.802,-.6574;1.1871,.761,-2.4058;-.242,.2803,-2.7134;-.4555,-.1424,2.2383;-1.3352,.5303,3.3455;-2.2314,.9457,1.0122;-2.8255,.353,-.2958;-.324,1.9668,-1.659;-1.5896,1.9901,-.5473;2.3295,-.892,-1.5604;2.7556,.3666,-.8311;.7118,-1.3283,1.6107;.6531,2.5729,1.221;2.627,.5929,1.1037;-2.9117,-1.2454,-1.0495;.2987,1.0798,-2.7122;-1.0167,.6412,2.4445;-2.6416,1.2012,.1653;-.7797,2.5265,-.919;2.5991,.0241,-1.7274; 0.4834183 0.4736904 0.4092918 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.10D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 406 406 406 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99347463827 -1012.99347464 1 1.009878244009e+03 -4.657845236954e+03 1.507177926257e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 84.09% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.44D+01 9.76D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 3.36D+00 1.88D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.82D-02 1.40D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.39D-04 1.06D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.28D-07 3.25D-05. 68 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.11D-10 1.20D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.57D-13 3.25D-08. 1 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.51D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 541 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.209 0.788 90.040 0.931 0.670 91.954 112.568 1.024 109.526 1.126 -0.642 109.530 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10378.400S Thu Mar 14 11:10:50 2024 -24.64672 -24.64348 -24.64155 -19.17722 -19.16306 -19.16209 -19.14700 -19.14315 -19.13999 -19.13792 -19.13373 -19.12376 -6.86003 -1.20198 -1.15824 -1.15610 -1.08461 -1.05542 -1.05046 -1.03516 -1.03156 -1.02872 -1.02432 -1.01777 -1.01047 -0.58937 -0.58552 -0.57758 -0.57506 -0.57448 -0.55752 -0.55069 -0.54512 -0.54245 -0.53693 -0.52760 -0.50477 -0.50247 -0.46177 -0.44770 -0.44042 -0.43410 -0.43016 -0.42105 -0.41801 -0.41408 -0.40915 -0.39937 -0.39610 -0.38669 -0.38386 -0.37186 -0.37097 -0.35748 -0.35306 -0.34163 -0.33858 -0.33722 -0.33554 -0.33271 -0.31816 -0.03145 -0.00022 0.00764 0.01449 0.03681 0.05790 0.06400 0.07363 0.07964 0.08217 0.09832 0.10820 0.11590 0.12295 0.12367 0.13134 0.13439 0.13992 0.15118 0.15381 0.15949 0.16432 0.16823 0.17570 0.17851 0.18908 0.19200 0.19572 0.19921 0.20484 0.21197 0.21554 0.21895 0.22698 0.22929 0.23411 0.23615 0.24181 0.24647 0.25058 0.25619 0.25852 0.26903 0.27127 0.27587 0.28083 0.28135 0.28954 0.29544 0.30148 0.30509 0.30789 0.31827 0.32121 0.33071 0.33514 0.34169 0.34829 0.36266 0.37554 0.37905 0.40550 0.41135 0.42361 0.43614 0.43942 0.45225 0.46381 0.47190 0.47918 0.48725 0.49950 0.50408 0.50697 0.51761 0.52436 0.53638 0.54719 0.55388 0.56111 0.56523 0.57252 0.58127 0.59064 0.60107 0.60481 0.61519 0.62443 0.63172 0.63790 0.64808 0.65863 0.66895 0.68091 0.68748 0.76850 0.92431 0.93544 0.95562 0.96163 0.96719 0.97883 0.98170 0.98673 0.99401 1.00243 1.01002 1.01588 1.02291 1.03334 1.03890 1.04838 1.05231 1.05966 1.06311 1.06687 1.07772 1.08239 1.09203 1.09746 1.11769 1.12392 1.12833 1.15659 1.19824 1.21774 1.24465 1.25470 1.25675 1.27003 1.27936 1.28147 1.29328 1.31223 1.31783 1.33060 1.33843 1.34335 1.35462 1.36300 1.37597 1.38181 1.39415 1.40337 1.41079 1.41704 1.42160 1.43375 1.45012 1.46032 1.46441 1.48115 1.49447 1.50239 1.51723 1.52527 1.54637 1.55672 1.57176 1.58019 1.58730 1.60412 1.61325 1.61665 1.63654 1.65986 1.66757 1.67716 1.68541 1.70402 1.71598 1.73793 1.75262 1.75687 1.78077 1.80000 1.81227 1.81614 1.83035 1.85630 1.86348 1.96987 1.99937 2.01113 2.01933 2.02960 2.06565 2.06737 2.13530 2.14139 2.15814 2.19223 2.20444 2.21742 2.25333 2.27311 2.28773 2.30582 2.32565 2.33745 2.36481 2.37266 2.39674 2.41909 2.46296 2.46573 2.48029 2.49866 2.53345 2.62000 2.63309 2.64316 2.65439 2.68239 2.68342 2.68628 2.71575 2.73347 2.76075 2.80597 2.81156 2.82784 2.84863 2.95135 3.03541 3.05616 3.06624 3.09956 3.11132 3.11389 3.11703 3.12518 3.13074 3.13710 3.14442 3.14678 3.15028 3.17011 3.18130 3.19130 3.21355 3.27956 3.28770 3.29642 3.30500 3.32160 3.32435 3.33965 3.35394 3.36030 3.49062 3.52677 3.65980 3.67155 3.68404 3.70201 3.71214 3.71876 3.73318 3.78629 3.80670 3.81662 3.83116 3.83563 3.85037 3.86168 3.86759 3.87519 3.89452 3.89637 3.90220 3.91128 3.92319 3.93067 3.93622 3.94260 3.97018 3.97763 4.09575 4.24059 4.25504 4.37037 4.65182 4.70263 4.96959 4.98380 4.99100 4.99644 5.01457 5.02148 5.04048 5.10741 5.18831 5.30800 5.36570 5.38537 5.39945 5.41887 5.42557 5.45677 5.49310 5.56629 5.62442 5.63650 5.64152 5.64446 5.67728 5.70031 5.71769 5.72892 5.76889 6.33500 6.37592 6.41352 6.42598 6.49890 6.54574 6.57420 6.64118 6.68473 14.56765 49.87818 49.88412 49.89461 49.89932 49.91855 49.92755 49.93813 49.95042 49.96696 66.83953 66.84748 66.87153 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.804999 -0.352539 -0.384931 -0.384418 0.304483 0.358027 0.288019 0.489713 0.298444 0.315973 0.349040 0.299339 0.446991 0.261190 0.357053 0.305522 0.355533 0.412790 0.558932 0.475067 0.279092 0.347729 -0.751248 -0.624659 -0.701007 -0.629191 -0.681771 -0.711379 -0.697159 -0.766896 -0.622737 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.804999 -0.352539 -0.384931 -0.384418 -0.446765 0.049341 -0.053524 -0.041833 0.026410 -0.048804 0.071164 0.756817 0.004083 0.00000 -1.07045048e-01 -7.43221585e-01 2.21437328e+00 9.62090503e+01 7.87966741e-01 9.00400322e+01 9.31254547e-01 6.69912615e-01 9.19540913e+01 -4.3199 -3.1930 -0.0007 -0.0004 0.0007 2.7042 24.4869 44.2621 63.1736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4862 44.2566 63.1730 66.4128 73.3764 80.5992 85.3538 99.6743 104.9587 109.3995 124.6264 138.6665 156.6182 166.6469 181.0932 185.9874 200.4620 212.9548 227.7508 233.9927 254.7137 263.6145 302.6534 325.6142 328.4524 332.1694 341.4326 359.2105 366.0977 375.8474 379.0078 382.5963 413.5131 470.1398 492.3262 503.3666 528.0856 543.0538 552.2195 572.1787 610.6247 649.1099 679.4503 682.1820 711.6501 745.3327 754.1113 781.0140 817.3194 846.4954 849.9368 894.0907 954.2925 967.7246 1004.9351 1014.1140 1051.1818 1060.7449 1175.0700 1374.6058 1636.7230 1651.4888 1661.3592 1697.7918 1711.1720 1726.7660 1734.6217 1817.9556 1857.7217 2423.9548 2590.7153 2888.5199 3311.1159 3389.5533 3450.2564 3480.2822 3597.7479 3619.8365 3654.4203 3671.8100 3689.2314 3762.5070 3833.2489 3857.4408 3876.7382 3878.3030 3890.8696 5.8294 4.4982 8.0209 7.1651 6.3102 7.9905 6.4249 8.8636 6.1168 6.9785 6.5300 6.3156 6.3660 5.0463 5.6253 5.2078 6.1507 5.2760 3.4402 5.0239 5.3613 1.3064 1.2312 2.3594 1.7485 1.7801 1.5056 3.8322 3.7627 1.3923 2.6076 1.4234 1.1714 1.9138 3.5039 3.6138 1.7461 1.1083 1.6499 1.2274 1.0929 1.0548 1.0751 1.0470 1.1200 3.0558 1.3132 1.0827 1.0656 1.0868 1.0967 1.1021 1.6117 1.2047 1.1047 6.1068 7.6688 1.0436 2.1379 1.1091 1.0818 1.0731 1.0759 1.0769 1.0695 1.0688 1.0674 1.0306 1.0419 1.1222 1.0966 1.0417 1.0651 1.0654 1.0636 1.0620 1.0508 1.0727 1.0708 1.0588 1.0539 1.0737 1.0650 1.0653 1.0673 1.0677 1.0714 0.0021 0.0052 0.0189 0.0186 0.0200 0.0306 0.0276 0.0519 0.0397 0.0492 0.0598 0.0715 0.0920 0.0826 0.1087 0.1061 0.1456 0.1410 0.1051 0.1621 0.2049 0.0535 0.0664 0.1474 0.1111 0.1157 0.1034 0.2913 0.2971 0.1159 0.2207 0.1228 0.1180 0.2492 0.5004 0.5395 0.2869 0.1926 0.2964 0.2368 0.2401 0.2618 0.2924 0.2871 0.3342 1.0002 0.4400 0.3891 0.4194 0.4588 0.4668 0.5191 0.8648 0.6647 0.6573 3.7003 4.9927 0.6918 1.7393 1.2347 1.7075 1.7244 1.7496 1.8290 1.8450 1.8777 1.8923 2.0069 2.1185 3.8848 4.3363 5.1206 6.8800 7.2119 7.4599 7.5790 8.0140 8.2813 8.4255 8.4102 8.4510 8.9553 9.2198 9.3395 9.4505 9.4624 9.5565 1.2102 6.0600 2.3526 2.5740 0.8650 0.8545 2.3374 0.5295 0.8019 2.0670 0.7771 4.7810 2.5020 3.1493 2.5885 6.0015 12.4160 33.7082 44.7028 5.5981 30.2396 90.1749 36.9293 74.7393 25.7906 15.2422 118.2768 9.9477 35.7661 25.6416 80.5452 19.1711 8.8366 45.8893 2.2514 8.9178 10.9303 36.5573 26.8339 50.0481 19.0131 41.3990 119.0103 56.2025 424.7965 56.4487 102.0327 75.1090 92.9118 104.2659 63.1128 112.2228 116.7153 159.7826 350.0909 396.3239 383.0610 11.3615 309.6505 359.8694 78.2519 5.8055 164.6179 60.1671 11.0072 26.7195 119.4713 3.8549 78.8244 2624.2586 1855.1052 949.6084 796.3651 617.4651 482.4027 920.2003 359.8048 475.0316 552.0069 501.6791 236.6783 233.0681 84.7901 49.1154 95.4225 83.3349 101.9749 -0.02 -0.01 -0.09 0.03 -0.06 -0.06 0.02 0.02 -0.06 -0.06 -0.04 -0.12 -0.04 0.04 -0.07 -0.01 0.04 0.03 -0.26 -0.12 0.57 0.01 -0.01 -0.02 -0.05 0.00 0.11 -0.02 0.04 0.00 -0.04 0.02 0.01 -0.15 -0.07 0.19 0.18 0.07 0.03 0.22 0.06 -0.15 -0.02 0.02 -0.06 -0.00 -0.01 -0.02 -0.01 0.06 -0.00 -0.07 -0.00 0.06 0.08 -0.01 -0.02 0.03 -0.04 -0.05 0.09 0.03 0.07 0.10 0.02 0.09 -0.04 0.03 -0.09 -0.01 0.03 0.00 -0.01 0.02 0.07 -0.25 -0.11 0.33 0.20 0.08 -0.03 -0.01 0.02 -0.02 0.00 0.02 -0.02 0.03 -0.04 -0.03 0.12 0.03 0.09 -0.01 0.06 0.04 -0.06 0.11 0.09 -0.07 -0.03 0.02 0.05 0.07 0.03 0.07 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.09 0.03 -0.02 -0.08 0.04 0.04 0.04 -0.07 -0.01 -0.04 0.04 0.04 0.03 -0.03 -0.00 -0.04 -0.03 0.06 0.02 -0.04 0.08 0.31 -0.72 0.02 -0.02 0.06 -0.02 -0.03 0.04 -0.02 -0.12 0.00 -0.01 -0.12 -0.01 0.02 -0.01 0.01 -0.00 -0.15 0.02 -0.16 -0.08 0.03 -0.02 -0.07 -0.06 0.05 0.04 0.03 -0.02 -0.03 0.03 0.03 0.02 -0.06 -0.02 -0.08 -0.06 0.17 0.24 -0.14 -0.01 -0.03 0.04 -0.01 -0.12 0.00 -0.02 -0.10 0.04 -0.08 -0.12 -0.04 0.05 -0.09 0.03 0.09 -0.14 -0.08 0.21 -0.08 0.25 0.07 -0.15 -0.13 -0.20 0.09 0.15 0.02 -0.03 0.02 0.04 -0.00 0.17 0.03 0.09 0.07 -0.03 -0.14 -0.18 0.03 0.03 0.05 -0.09 -0.04 -0.05 0.09 0.01 0.00 -0.11 0.07 -0.04 -0.15 0.29 -0.22 -0.12 0.07 -0.02 -0.12 0.09 -0.03 -0.03 0.10 -0.01 0.06 0.04 -0.03 0.01 0.18 0.03 0.02 0.11 0.04 -0.15 -0.05 -0.13 -0.15 -0.06 -0.12 -0.18 0.04 0.07 0.05 0.02 0.06 -0.07 -0.08 -0.11 0.04 0.00 0.07 -0.06 0.23 -0.04 -0.09 0.09 -0.02 0.02 0.06 -0.04 0.03 0.14 0.08 -0.17 -0.04 -0.13 0.01 0.08 0.03 0.04 0.03 -0.20 0.10 0.20 0.06 0.03 0.13 0.13 -0.23 -0.12 0.06 0.08 -0.17 -0.10 -0.02 -0.02 0.05 0.02 -0.18 -0.11 0.06 -0.23 0.10 0.08 -0.07 -0.10 0.03 -0.17 0.12 0.01 0.02 -0.04 -0.05 -0.02 -0.09 -0.01 -0.05 -0.36 -0.05 0.03 0.09 0.07 0.17 0.10 -0.05 0.02 0.08 -0.07 -0.03 0.11 -0.10 -0.15 -0.10 -0.04 -0.12 -0.01 -0.01 0.11 0.02 -0.03 0.11 0.01 -0.14 -0.07 0.11 0.09 -0.15 -0.16 0.06 -0.20 0.11 -0.04 0.01 0.03 -0.03 -0.04 -0.17 0.01 0.07 0.06 -0.06 -0.02 0.08 -0.04 -0.16 -0.06 -0.05 0.12 0.01 -0.04 -0.08 -0.03 -0.04 -0.09 -0.05 -0.03 -0.09 -0.02 -0.03 -0.08 -0.03 -0.06 -0.08 -0.02 0.04 0.19 -0.12 0.02 0.03 -0.13 -0.06 0.11 -0.08 -0.12 -0.01 0.15 0.09 0.24 -0.07 -0.11 0.01 0.09 0.02 -0.05 -0.13 -0.02 0.04 0.08 0.01 0.11 -0.22 0.19 0.09 0.02 0.32 0.18 0.06 0.15 -0.09 0.09 0.10 -0.11 0.10 -0.08 0.03 -0.03 -0.03 -0.06 0.04 -0.09 0.03 0.13 -0.10 0.02 0.16 -0.05 -0.08 -0.03 0.05 0.21 -0.13 -0.11 0.02 0.14 0.05 -0.00 -0.11 0.03 0.10 -0.02 0.28 0.15 0.04 0.08 -0.11 0.12 -0.10 0.01 -0.03 -0.09 0.03 0.16 0.08 -0.02 -0.03 -0.04 0.10 -0.15 0.08 -0.14 0.06 0.26 0.03 -0.04 0.07 -0.09 -0.04 -0.20 0.07 0.01 -0.01 0.22 0.05 -0.08 -0.02 -0.08 -0.19 0.20 -0.01 -0.20 0.03 -0.00 -0.13 0.09 -0.01 0.01 0.22 0.01 0.02 -0.12 -0.06 0.04 -0.09 -0.16 0.01 -0.11 0.07 0.02 -0.17 0.11 0.05 0.07 0.16 -0.08 0.10 0.20 -0.03 -0.12 -0.05 -0.04 -0.05 -0.01 0.08 -0.11 -0.01 -0.05 -0.06 -0.03 -0.00 -0.08 0.01 -0.22 0.05 -0.00 -0.19 0.13 -0.03 -0.02 0.24 0.09 0.04 -0.10 -0.08 0.01 -0.13 0.11 0.01 0.09 0.19 -0.05 -0.09 -0.10 0.05 -0.11 -0.03 -0.06 0.06 -0.05 -0.01 0.01 -0.08 0.02 0.08 0.05 -0.08 0.01 -0.14 -0.13 0.17 -0.00 0.04 0.06 0.08 -0.01 -0.02 -0.21 0.01 -0.09 0.13 -0.03 -0.03 -0.12 0.07 0.13 0.16 -0.07 0.07 -0.13 -0.03 -0.07 -0.14 0.10 -0.05 -0.03 0.09 -0.15 0.23 -0.02 0.14 0.08 0.04 0.11 0.15 -0.07 -0.09 0.15 -0.02 -0.13 0.11 0.05 -0.15 0.14 0.02 -0.17 0.14 0.16 -0.08 -0.09 0.14 -0.07 -0.11 -0.15 0.15 -0.04 0.06 0.08 0.11 -0.02 0.03 -0.13 -0.01 -0.03 -0.12 0.04 -0.11 0.08 0.01 0.15 0.15 -0.04 -0.13 0.12 0.02 -0.18 0.14 0.18 -0.09 -0.11 -0.04 -0.01 0.06 0.07 -0.15 -0.07 -0.00 0.22 -0.08 -0.18 0.05 0.27 0.04 -0.20 0.00 -0.14 0.07 0.06 0.02 0.01 0.09 0.07 0.11 -0.02 -0.21 0.10 -0.18 -0.13 0.11 0.05 -0.17 0.01 -0.08 0.04 -0.07 0.01 0.08 -0.11 -0.08 0.02 0.05 -0.15 0.01 -0.06 0.12 -0.02 -0.03 0.07 0.18 0.02 -0.06 0.19 0.01 -0.05 0.17 0.04 -0.03 0.14 0.04 -0.08 -0.06 -0.11 -0.06 -0.07 -0.07 -0.15 -0.03 -0.16 0.09 -0.10 0.13 0.09 -0.24 0.04 -0.14 0.06 -0.04 0.03 0.10 -0.00 -0.05 0.04 -0.03 0.09 0.18 0.02 -0.07 0.14 0.06 -0.07 -0.00 -0.14 -0.13 0.02 0.00 0.04 -0.06 0.08 -0.07 -0.00 -0.02 0.04 0.13 0.08 0.11 -0.05 -0.14 0.04 -0.04 -0.03 -0.25 -0.07 -0.12 0.03 -0.17 0.16 0.01 -0.07 -0.02 -0.06 0.03 -0.02 -0.12 -0.03 -0.09 -0.05 -0.07 -0.09 0.03 0.11 0.14 0.16 0.12 0.04 0.39 0.03 -0.00 -0.01 0.07 0.13 -0.07 -0.01 -0.08 -0.08 -0.06 -0.07 -0.06 -0.09 0.17 0.06 -0.14 0.08 -0.02 0.15 -0.06 -0.19 0.13 -0.16 -0.02 -0.02 -0.11 0.07 -0.00 0.01 -0.13 -0.04 -0.11 -0.12 -0.08 -0.11 0.02 0.06 0.08 0.24 0.07 0.04 -0.08 -0.07 -0.08 -0.05 -0.18 0.17 0.01 0.18 -0.05 -0.07 -0.01 -0.04 0.02 0.09 -0.16 0.09 0.02 0.06 -0.03 -0.18 -0.10 0.01 0.05 0.06 0.02 -0.05 -0.10 -0.19 0.19 0.13 -0.15 -0.15 -0.03 -0.05 0.01 0.06 0.02 -0.02 -0.12 -0.11 0.06 -0.01 -0.05 0.15 0.22 -0.03 0.15 0.07 0.11 0.21 0.10 -0.21 -0.03 0.00 -0.02 0.08 0.02 0.06 -0.16 0.15 0.12 -0.14 0.13 0.13 -0.11 -0.02 -0.01 -0.17 0.03 -0.01 0.02 -0.06 0.03 0.18 -0.10 -0.00 0.03 0.03 -0.01 -0.07 -0.12 -0.15 0.07 -0.02 -0.07 0.14 0.20 -0.02 0.18 0.11 0.06 -0.02 -0.00 0.02 -0.20 0.14 0.14 -0.16 -0.01 -0.05 0.10 -0.09 0.01 -0.06 0.00 0.02 -0.08 0.02 0.10 -0.06 -0.04 0.08 -0.05 -0.04 -0.08 -0.02 0.09 0.02 -0.10 -0.17 -0.07 -0.04 0.09 0.03 -0.01 0.05 -0.12 -0.05 -0.06 -0.07 -0.09 -0.13 -0.05 -0.06 -0.06 -0.07 -0.03 -0.08 0.01 0.07 0.18 -0.09 0.10 -0.03 0.18 0.00 -0.07 0.22 -0.04 -0.08 0.22 0.24 -0.05 0.04 0.23 -0.07 0.04 -0.00 0.13 -0.13 0.06 0.03 -0.08 0.21 0.20 -0.18 0.01 0.13 0.05 -0.07 0.08 0.01 -0.10 -0.17 -0.08 -0.03 -0.08 -0.09 0.03 -0.02 -0.02 0.02 0.03 -0.07 0.00 -0.07 0.23 0.25 -0.07 0.03 -0.01 0.12 -0.13 0.13 0.25 -0.02 0.00 -0.08 0.05 -0.05 -0.03 0.10 -0.06 -0.10 0.00 0.03 -0.05 0.09 0.03 -0.09 0.06 0.04 0.04 0.05 0.07 0.01 -0.06 0.06 -0.11 0.06 -0.08 -0.13 -0.27 0.06 0.14 0.06 -0.14 -0.08 -0.09 0.03 0.08 0.06 0.08 0.10 -0.12 0.13 -0.04 -0.15 -0.02 0.04 -0.11 -0.01 0.05 -0.13 -0.14 0.04 -0.01 -0.13 0.04 -0.01 0.04 -0.14 0.04 0.00 -0.11 0.06 0.28 0.24 -0.25 -0.13 0.19 0.06 0.04 -0.09 0.04 0.09 0.12 0.07 -0.16 -0.08 -0.14 0.03 0.05 0.02 0.05 0.01 -0.10 -0.02 0.05 -0.13 -0.14 0.05 -0.01 0.06 -0.18 0.07 0.13 0.32 -0.04 0.00 0.04 -0.08 -0.03 0.06 -0.02 -0.09 -0.04 -0.14 0.06 0.06 -0.06 -0.03 -0.02 -0.09 -0.04 -0.11 -0.00 0.37 -0.08 0.05 -0.01 -0.02 0.01 -0.14 -0.09 0.09 -0.01 0.10 0.05 -0.13 -0.10 0.05 0.31 -0.13 0.29 -0.01 0.01 -0.01 -0.02 0.01 0.04 -0.14 0.14 0.07 -0.03 0.09 0.17 -0.20 0.17 0.04 0.14 -0.09 0.02 -0.01 0.02 0.00 -0.02 0.01 -0.01 -0.02 -0.06 -0.06 -0.05 -0.10 0.03 0.00 -0.00 -0.08 0.02 -0.02 -0.02 -0.12 -0.10 0.06 0.37 -0.10 0.22 -0.01 0.01 0.00 -0.10 0.14 0.15 -0.07 0.01 -0.07 -0.01 0.01 0.01 -0.01 -0.06 0.00 0.03 -0.03 -0.00 0.03 -0.01 -0.00 0.03 -0.04 -0.01 0.04 -0.02 -0.00 0.09 -0.02 -0.02 -0.08 -0.07 0.05 -0.07 -0.11 -0.05 0.06 -0.10 0.10 0.00 0.03 -0.08 -0.11 -0.20 0.03 0.01 -0.00 -0.03 -0.07 0.01 -0.07 0.01 -0.03 0.03 -0.01 0.01 0.04 0.08 0.08 0.14 0.41 0.25 0.30 -0.30 0.13 -0.11 -0.16 0.07 -0.12 0.11 -0.01 -0.01 0.05 0.14 -0.15 -0.03 0.02 0.02 -0.08 0.04 0.04 0.06 -0.02 -0.01 -0.13 -0.14 0.05 -0.03 0.02 -0.04 -0.11 -0.05 -0.08 0.01 -0.01 0.02 0.19 0.14 0.21 -0.20 0.09 -0.16 0.12 0.02 -0.00 -0.06 0.04 0.04 0.05 0.03 -0.03 0.07 0.03 0.00 0.05 0.03 -0.04 0.03 0.03 -0.02 0.16 0.06 -0.05 0.04 -0.09 -0.10 -0.06 -0.03 -0.02 0.02 0.04 -0.09 -0.04 -0.10 -0.36 0.10 0.18 0.01 -0.12 -0.07 -0.11 -0.05 0.01 -0.07 0.04 -0.10 0.27 0.04 -0.02 0.03 -0.10 0.01 0.07 -0.24 -0.13 0.04 0.03 -0.01 0.05 -0.02 0.02 0.05 0.04 -0.09 -0.03 0.04 -0.00 -0.01 -0.10 -0.02 0.14 -0.27 -0.06 0.31 0.09 0.05 -0.04 0.13 0.04 -0.07 -0.12 -0.10 -0.23 -0.07 -0.01 -0.06 0.08 -0.05 0.14 -0.15 -0.03 0.08 0.03 0.00 0.05 0.02 -0.02 -0.06 -0.19 0.02 0.26 -0.06 0.01 -0.00 -0.07 0.01 -0.10 -0.03 -0.00 0.05 -0.02 0.02 0.00 -0.16 -0.02 0.02 -0.04 0.26 0.11 0.12 0.06 0.07 -0.10 0.03 -0.05 0.35 -0.19 -0.38 -0.11 -0.19 0.01 0.20 0.05 -0.12 0.11 -0.01 0.11 0.04 -0.05 0.13 0.05 -0.03 -0.02 0.08 -0.05 -0.07 0.18 0.08 -0.05 0.03 0.02 -0.04 0.08 -0.06 -0.02 0.02 -0.08 -0.03 -0.04 -0.06 -0.05 -0.05 0.04 0.12 -0.09 0.05 0.15 -0.11 -0.02 0.01 -0.16 0.05 0.14 0.23 -0.02 -0.19 0.14 0.03 0.11 0.06 -0.04 0.05 0.10 -0.01 -0.09 0.02 -0.02 -0.04 -0.04 -0.05 -0.06 -0.09 0.06 0.14 0.01 -0.10 0.03 -0.03 -0.08 -0.08 -0.03 -0.10 -0.05 0.03 -0.05 0.09 0.10 -0.13 -0.02 0.06 0.15 0.01 -0.10 0.08 0.12 -0.07 0.08 -0.11 0.22 0.06 0.06 0.09 0.27 0.07 0.23 0.10 -0.05 -0.04 0.04 -0.08 0.02 0.05 0.01 0.04 -0.00 -0.02 -0.23 0.09 0.21 -0.26 -0.04 0.24 -0.13 0.05 -0.02 0.03 -0.05 -0.06 -0.03 -0.01 -0.05 -0.05 -0.05 -0.03 -0.02 0.08 0.02 0.17 0.10 -0.11 0.02 -0.13 0.01 0.07 0.17 -0.01 0.26 0.09 0.00 -0.06 0.04 -0.03 0.01 0.02 0.01 -0.23 0.07 0.27 -0.00 -0.02 -0.10 -0.07 -0.00 -0.07 0.02 0.05 -0.07 -0.07 -0.03 0.01 -0.09 -0.02 -0.11 -0.04 -0.03 0.05 -0.02 0.00 0.04 -0.00 -0.05 -0.01 0.16 -0.18 -0.18 0.10 -0.09 -0.10 0.14 -0.10 0.09 -0.11 0.53 0.05 0.18 -0.13 -0.10 0.05 0.27 -0.10 0.05 -0.09 0.07 -0.00 0.01 0.02 -0.01 0.02 0.02 -0.05 -0.11 0.01 -0.01 -0.02 -0.01 -0.05 0.02 0.03 -0.00 0.03 0.02 0.03 0.02 0.05 0.07 0.05 0.05 -0.04 0.07 0.20 0.07 0.15 0.01 -0.10 -0.05 0.02 0.17 -0.16 -0.14 -0.03 0.32 -0.11 0.08 -0.07 0.04 0.01 0.01 0.02 -0.00 -0.07 -0.01 -0.04 0.03 0.02 0.09 0.00 0.09 -0.00 0.03 0.08 0.02 -0.01 -0.00 0.02 -0.01 -0.01 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.09 0.01 -0.01 -0.01 -0.14 -0.02 -0.18 0.40 0.57 -0.04 -0.07 0.08 -0.06 0.12 -0.02 -0.00 -0.10 0.02 -0.02 0.01 -0.02 0.00 0.16 -0.05 -0.05 -0.02 0.00 -0.04 -0.01 -0.04 -0.03 0.09 0.02 0.01 0.20 -0.01 0.02 -0.11 -0.09 0.18 -0.20 -0.15 -0.07 0.04 0.08 -0.06 -0.13 0.07 0.03 -0.02 0.07 -0.01 -0.00 0.06 0.04 -0.00 -0.01 0.01 -0.12 0.01 -0.06 0.04 -0.04 -0.01 0.21 0.03 -0.04 -0.01 -0.01 -0.01 0.12 -0.03 0.08 -0.17 -0.14 -0.07 -0.03 0.09 0.02 -0.02 0.07 0.03 -0.04 -0.01 0.02 -0.04 -0.02 -0.03 -0.05 -0.09 0.06 0.00 0.06 -0.04 -0.04 0.03 -0.12 -0.11 0.08 0.02 -0.14 -0.37 0.04 -0.02 0.02 0.05 0.09 -0.03 -0.19 -0.13 -0.01 0.09 -0.00 -0.02 -0.07 -0.13 -0.05 0.03 0.00 0.01 0.02 0.01 0.03 -0.17 0.24 -0.05 -0.19 0.38 -0.14 0.21 0.02 0.18 0.02 0.05 0.24 0.04 0.00 -0.01 0.07 0.03 0.02 -0.04 0.02 0.01 -0.00 0.03 -0.01 0.03 -0.04 -0.00 -0.14 -0.13 0.04 0.04 0.04 -0.02 -0.04 -0.08 -0.04 0.02 0.00 0.01 -0.13 0.29 -0.13 0.13 0.02 0.22 0.05 0.02 -0.01 -0.02 0.02 -0.00 -0.01 0.00 0.01 -0.02 0.02 0.03 -0.00 0.01 0.00 0.01 -0.01 -0.03 -0.07 -0.00 0.02 -0.02 -0.08 -0.00 -0.03 0.15 0.10 0.00 -0.06 -0.06 -0.15 0.18 0.32 -0.04 -0.00 -0.04 -0.02 0.01 0.06 -0.01 0.05 0.04 0.21 -0.01 0.23 0.19 -0.02 0.26 0.02 -0.01 -0.01 -0.01 0.01 -0.04 0.03 -0.05 -0.02 0.02 -0.09 -0.00 0.17 -0.19 -0.04 0.07 -0.09 -0.09 -0.22 0.12 -0.18 0.01 0.11 -0.29 -0.02 -0.00 0.01 0.00 -0.04 -0.04 -0.03 0.03 0.10 0.02 0.08 0.03 0.18 -0.01 0.26 0.02 -0.00 -0.03 0.01 -0.08 -0.02 0.06 -0.13 -0.08 -0.24 0.12 -0.25 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.00 0.02 0.01 -0.10 0.04 0.93 0.02 0.01 -0.01 0.01 -0.02 -0.01 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.17 0.09 -0.11 -0.03 -0.07 0.05 -0.03 0.01 -0.15 -0.01 -0.00 -0.02 0.05 0.03 0.01 -0.01 0.06 0.05 0.09 0.03 0.03 -0.00 -0.04 0.00 0.01 0.06 0.01 0.05 -0.00 -0.02 0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.06 -0.08 -0.01 -0.02 0.03 -0.01 -0.00 -0.01 -0.02 0.04 0.06 0.02 0.01 -0.01 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.06 0.00 -0.02 -0.11 -0.18 -0.04 0.03 -0.05 0.01 -0.05 0.01 -0.01 -0.34 0.39 0.56 -0.03 0.12 0.12 0.01 -0.05 -0.08 0.03 0.02 -0.01 -0.05 -0.05 0.06 -0.04 0.01 -0.17 0.05 0.03 -0.01 -0.26 -0.18 -0.13 0.09 0.01 -0.05 -0.02 0.03 -0.01 -0.02 -0.03 -0.01 -0.04 0.00 -0.02 -0.02 0.05 0.18 0.29 0.09 -0.07 0.01 0.00 -0.01 0.01 0.00 0.05 0.02 -0.05 -0.06 0.00 -0.01 -0.00 -0.02 -0.01 -0.00 0.04 0.03 0.00 0.00 0.03 -0.01 -0.02 -0.01 -0.02 -0.00 0.01 0.02 0.00 -0.00 0.00 0.03 -0.03 0.08 -0.01 0.05 -0.06 0.08 0.00 -0.04 -0.42 -0.07 0.12 -0.12 -0.00 -0.13 -0.11 0.17 0.05 0.11 0.01 0.09 -0.14 0.30 0.26 -0.11 0.05 -0.13 0.10 -0.06 0.01 -0.09 -0.07 0.02 0.02 0.12 -0.08 0.01 -0.00 0.27 -0.02 -0.02 -0.08 0.33 0.08 0.14 -0.16 -0.03 0.09 0.04 -0.07 0.02 0.09 0.04 0.01 0.12 0.01 0.02 -0.15 0.04 0.13 0.18 0.01 -0.00 -0.07 -0.04 0.04 -0.07 0.07 -0.08 0.04 -0.04 -0.06 -0.00 0.03 -0.00 -0.03 0.03 -0.03 -0.04 -0.04 -0.00 -0.03 -0.06 0.02 0.11 -0.00 0.06 -0.00 -0.01 0.04 -0.01 0.00 -0.01 -0.02 0.02 -0.06 0.02 -0.04 0.06 -0.07 -0.00 0.03 0.48 0.06 -0.15 0.01 0.12 -0.06 0.02 -0.01 -0.10 0.08 0.03 0.02 -0.17 -0.10 0.27 -0.06 -0.13 -0.19 -0.15 0.02 -0.12 -0.01 -0.00 0.03 -0.07 -0.07 0.05 -0.10 0.07 -0.14 -0.07 -0.06 0.08 0.39 0.39 0.18 -0.11 -0.04 0.06 0.01 -0.03 0.01 0.05 -0.03 0.02 0.09 0.01 0.03 0.05 0.01 0.08 0.15 0.05 -0.05 0.07 0.04 -0.04 -0.04 0.04 -0.04 0.01 -0.05 -0.00 0.01 0.01 0.02 -0.03 0.02 0.03 -0.06 -0.03 -0.02 0.01 -0.03 0.01 0.07 -0.00 0.02 0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.04 -0.01 0.02 -0.03 0.05 0.00 -0.02 -0.15 -0.01 0.04 0.09 -0.00 0.02 -0.06 0.06 -0.12 -0.07 0.08 -0.12 -0.09 0.07 0.09 0.06 -0.20 -0.06 -0.04 0.03 -0.02 -0.09 -0.11 0.02 -0.04 -0.11 0.09 -0.03 0.00 -0.30 -0.05 -0.04 -0.04 0.62 0.35 0.26 -0.11 0.12 0.08 0.09 0.01 0.02 -0.08 -0.05 -0.02 -0.07 -0.03 0.04 0.01 0.02 0.10 0.07 0.09 -0.05 -0.04 -0.01 0.01 0.08 -0.02 0.11 -0.03 0.02 -0.01 -0.01 -0.02 -0.01 0.01 -0.03 0.02 -0.03 -0.03 -0.01 0.05 0.05 -0.02 -0.10 0.00 -0.06 0.01 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.02 0.01 -0.01 0.03 -0.02 0.00 0.01 0.17 -0.00 -0.06 0.02 -0.02 -0.00 -0.04 0.04 0.15 -0.04 0.03 -0.02 -0.09 0.09 0.14 0.03 -0.05 0.01 -0.02 -0.00 -0.02 0.00 -0.03 -0.02 0.21 0.32 -0.21 0.28 -0.18 0.66 -0.02 -0.01 0.02 0.14 0.13 0.06 -0.04 0.03 0.04 0.01 -0.01 0.03 -0.02 0.12 -0.04 -0.04 -0.03 0.00 -0.22 0.03 -0.04 0.03 -0.08 0.02 0.04 -0.01 -0.01 0.04 -0.00 0.06 -0.00 -0.01 -0.01 0.01 -0.02 -0.02 0.06 -0.02 -0.11 -0.01 -0.00 -0.01 -0.02 0.01 0.02 -0.05 0.02 -0.00 -0.06 -0.01 0.01 -0.01 0.00 -0.02 0.11 -0.13 -0.07 -0.10 -0.14 -0.01 0.06 0.11 0.14 -0.05 0.35 0.15 -0.01 0.00 -0.02 -0.26 0.37 -0.02 -0.01 -0.02 0.05 -0.08 -0.08 0.14 0.01 0.05 0.05 -0.12 0.06 -0.03 -0.24 -0.30 0.01 0.03 -0.02 0.01 0.05 -0.04 -0.02 0.08 0.05 -0.23 0.06 -0.33 -0.02 -0.05 0.12 0.04 0.18 -0.04 0.01 -0.03 0.03 0.05 -0.03 0.01 0.03 0.06 -0.02 -0.13 -0.02 -0.06 0.02 -0.06 0.23 -0.04 -0.02 -0.00 -0.02 0.01 -0.02 0.01 0.00 -0.01 -0.01 0.04 -0.03 -0.02 0.03 -0.03 0.00 -0.01 0.02 -0.01 -0.02 0.01 0.04 -0.03 0.02 -0.02 -0.00 -0.00 0.01 0.02 -0.02 -0.02 -0.01 -0.01 0.01 -0.00 0.02 0.03 0.06 0.04 0.00 0.04 -0.03 0.11 -0.14 0.20 0.07 0.00 -0.10 -0.22 -0.02 0.02 -0.00 -0.00 -0.02 0.02 -0.03 0.04 0.02 -0.12 -0.13 0.04 -0.08 0.36 -0.06 -0.07 0.13 0.46 0.01 0.01 -0.03 0.00 -0.02 -0.02 0.03 0.12 0.02 0.05 -0.05 0.09 0.11 -0.17 -0.26 0.06 -0.10 -0.17 0.00 -0.06 -0.13 0.01 -0.21 0.12 0.01 0.02 -0.00 0.04 -0.03 0.06 -0.02 0.02 -0.01 0.01 -0.00 -0.01 -0.18 0.22 0.08 0.02 0.00 -0.01 -0.00 0.01 0.00 0.06 -0.18 -0.20 0.08 -0.06 0.05 -0.02 -0.01 0.01 -0.01 -0.02 0.03 0.01 0.03 -0.01 0.04 -0.00 -0.01 0.23 -0.00 -0.08 0.09 0.10 0.08 -0.18 0.29 -0.00 0.01 0.02 -0.03 -0.00 -0.38 -0.06 0.05 -0.06 0.01 -0.17 0.07 -0.18 -0.18 -0.20 0.07 0.01 -0.03 -0.03 -0.00 -0.00 -0.04 -0.03 -0.04 0.08 -0.25 -0.01 -0.10 0.02 -0.01 0.00 0.07 -0.08 0.03 0.02 0.01 -0.04 0.02 0.10 -0.06 -0.18 0.11 0.40 0.20 0.30 -0.16 -0.02 -0.02 -0.00 0.02 -0.01 0.02 -0.01 0.01 0.00 0.02 0.01 0.00 0.01 -0.01 -0.01 0.02 0.01 -0.01 -0.08 -0.06 0.04 0.02 0.06 -0.05 0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.04 0.02 0.02 0.04 0.04 0.02 0.00 -0.02 -0.02 0.14 -0.07 -0.08 -0.02 0.07 -0.07 -0.29 0.39 -0.03 -0.04 -0.11 0.10 0.03 -0.14 -0.06 0.01 0.04 0.01 -0.02 -0.01 -0.07 -0.30 -0.38 0.09 0.03 0.08 -0.01 0.07 -0.03 0.05 -0.01 0.00 -0.02 -0.07 -0.08 -0.03 0.03 0.26 0.00 0.28 0.10 -0.03 -0.07 -0.06 0.11 -0.11 -0.12 0.14 -0.15 0.06 0.15 0.08 0.10 -0.06 0.03 -0.05 -0.01 -0.07 0.01 -0.08 0.00 -0.01 0.00 0.02 -0.07 -0.03 -0.01 0.02 0.03 0.01 0.01 0.01 0.10 0.16 -0.06 -0.06 -0.12 0.13 -0.01 -0.01 -0.00 0.00 0.01 -0.02 -0.03 0.03 -0.01 0.04 0.00 0.04 -0.05 -0.01 -0.00 -0.14 -0.07 0.00 -0.08 -0.15 0.02 -0.25 0.40 -0.09 0.02 0.04 -0.02 0.06 0.28 -0.04 -0.06 0.12 0.05 0.18 -0.09 0.12 -0.27 -0.31 0.10 -0.03 -0.11 0.05 -0.06 0.03 -0.16 0.03 0.08 -0.16 0.09 -0.17 0.01 -0.10 0.09 0.09 0.18 -0.11 0.06 0.01 0.01 -0.01 0.03 0.07 -0.02 0.18 -0.08 -0.23 -0.17 -0.14 0.09 0.06 -0.04 -0.02 0.01 0.00 0.02 0.01 0.00 0.01 0.02 -0.01 0.00 0.02 -0.02 -0.01 -0.01 0.01 -0.01 -0.05 -0.04 0.03 0.02 0.05 -0.03 -0.00 0.01 -0.00 0.00 -0.01 0.01 -0.02 0.02 -0.03 0.01 -0.02 0.02 -0.03 -0.01 0.03 -0.28 0.04 0.13 -0.09 -0.16 0.09 0.08 -0.12 0.01 0.00 -0.01 -0.02 0.11 -0.06 -0.22 -0.09 0.20 0.07 0.10 -0.12 -0.03 0.09 0.08 -0.05 0.03 0.02 -0.07 0.01 0.00 0.08 0.10 0.15 -0.27 0.27 -0.26 0.07 -0.10 0.04 0.06 -0.01 -0.03 0.04 0.01 0.01 -0.01 0.02 -0.02 -0.00 -0.17 0.12 0.43 0.13 0.34 -0.17 0.04 0.02 -0.03 0.00 -0.01 -0.01 -0.03 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.02 0.01 -0.00 0.02 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.02 0.09 0.01 0.10 -0.03 -0.04 -0.09 -0.06 0.05 -0.04 0.06 -0.08 -0.06 -0.15 -0.10 -0.09 -0.14 -0.04 -0.07 0.12 -0.00 -0.01 0.02 0.00 0.17 0.31 -0.25 -0.07 0.03 -0.06 0.26 -0.17 0.21 -0.07 -0.08 0.03 0.01 -0.02 -0.05 -0.00 0.00 -0.01 0.04 -0.09 0.36 -0.16 0.39 -0.02 0.13 -0.12 -0.10 -0.02 0.07 -0.09 0.01 -0.03 0.02 -0.02 0.01 0.01 -0.09 0.07 0.24 -0.03 0.23 -0.10 0.05 -0.03 0.05 0.01 0.02 0.01 -0.02 -0.03 0.01 0.01 -0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.01 -0.01 0.02 0.00 -0.00 -0.01 0.00 0.02 0.00 -0.01 -0.09 -0.04 0.10 -0.11 -0.12 -0.08 -0.12 0.17 0.02 0.15 -0.08 -0.06 0.52 0.18 0.06 -0.17 -0.29 0.09 0.03 -0.04 -0.00 0.03 0.00 -0.02 0.10 0.16 -0.13 -0.18 0.28 0.05 0.15 -0.11 0.07 0.05 -0.00 -0.07 0.01 0.04 0.02 0.07 -0.06 -0.15 0.17 0.11 -0.00 0.17 -0.02 0.05 -0.05 -0.04 0.01 -0.02 0.02 -0.03 -0.04 -0.03 0.00 0.01 0.02 0.03 -0.18 0.03 -0.15 -0.14 -0.12 0.08 0.11 0.09 0.06 0.00 0.00 -0.00 -0.00 -0.02 0.02 0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 -0.00 0.00 0.01 0.00 0.02 0.00 0.00 -0.10 0.05 -0.07 0.01 -0.14 0.11 -0.01 0.02 0.14 0.05 0.19 -0.04 0.27 -0.24 -0.44 -0.08 -0.15 0.11 0.12 -0.18 0.05 -0.00 -0.02 -0.01 -0.01 -0.10 0.03 -0.09 0.23 0.10 0.00 -0.03 -0.18 0.12 0.14 -0.07 -0.02 -0.06 0.02 -0.07 0.05 0.09 0.01 0.11 -0.23 0.21 -0.23 0.04 -0.10 0.04 0.07 -0.06 -0.02 0.05 0.01 0.05 -0.02 0.02 -0.05 -0.00 0.18 -0.07 -0.08 -0.07 -0.03 0.03 -0.02 -0.13 -0.16 -0.00 -0.01 -0.01 0.02 0.03 0.00 -0.02 0.02 -0.01 0.01 -0.00 0.00 -0.02 0.03 -0.01 0.02 -0.01 -0.01 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.01 -0.05 -0.06 -0.07 -0.03 0.04 0.09 -0.00 -0.02 0.02 0.01 0.08 -0.04 0.11 -0.02 -0.13 -0.22 0.05 -0.04 0.06 0.07 0.02 0.02 -0.02 0.09 0.16 -0.12 -0.15 0.14 -0.05 0.15 -0.11 0.05 -0.14 0.08 0.41 0.02 0.04 -0.04 0.05 -0.03 -0.00 0.07 -0.03 0.24 -0.03 0.31 0.03 0.19 -0.37 -0.19 -0.21 0.20 -0.25 -0.02 -0.03 0.01 -0.01 0.02 0.03 -0.01 0.01 0.05 -0.08 0.06 -0.01 -0.05 0.05 -0.10 0.01 0.01 0.00 -0.00 -0.01 0.01 0.02 -0.01 -0.02 -0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.02 0.00 -0.02 -0.01 0.00 0.00 0.02 -0.02 0.02 -0.01 0.01 0.15 0.05 -0.01 -0.02 -0.01 -0.10 -0.00 -0.00 0.02 -0.08 0.03 0.05 0.02 0.13 -0.01 0.05 -0.04 0.02 0.06 -0.03 0.07 0.03 -0.03 -0.09 -0.06 -0.32 -0.07 -0.36 0.28 0.37 -0.04 -0.05 0.03 -0.03 0.04 -0.01 0.00 0.13 0.03 -0.00 -0.06 0.12 0.15 0.13 -0.01 0.00 -0.11 -0.08 0.42 -0.10 0.19 -0.22 0.27 -0.08 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 -0.00 -0.00 -0.00 0.04 0.02 -0.02 0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.02 -0.02 0.00 -0.01 -0.01 -0.00 0.03 0.01 0.01 0.06 0.07 0.02 0.01 -0.04 -0.06 -0.03 -0.02 -0.01 0.63 -0.01 -0.19 -0.19 -0.34 0.20 -0.01 0.02 -0.02 0.04 -0.02 -0.04 0.07 -0.02 -0.08 -0.24 0.41 0.09 -0.00 0.03 0.02 -0.03 0.01 0.06 0.01 0.03 -0.00 0.04 -0.03 -0.03 0.02 0.03 -0.09 0.19 -0.08 0.04 -0.08 -0.01 0.04 0.02 0.00 -0.01 -0.04 0.00 -0.01 0.01 -0.00 0.04 -0.01 -0.00 -0.01 -0.04 0.01 0.00 -0.13 -0.02 0.08 0.01 -0.01 -0.01 0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.02 -0.02 -0.01 0.03 0.04 -0.01 -0.01 0.01 0.01 0.03 0.25 0.04 -0.13 0.02 0.07 -0.20 0.05 -0.08 -0.04 -0.02 0.03 0.03 0.13 0.34 -0.18 0.11 -0.20 -0.05 0.17 -0.07 0.28 0.12 -0.04 -0.31 0.05 0.11 -0.06 0.13 -0.11 -0.16 -0.15 -0.11 -0.02 -0.11 -0.01 -0.04 -0.09 0.27 0.11 0.16 -0.15 0.17 -0.00 -0.06 0.03 -0.00 0.03 -0.02 -0.30 0.10 0.05 -0.06 0.02 0.00 -0.05 0.02 -0.04 -0.00 0.02 0.01 -0.02 -0.03 0.01 -0.01 0.01 0.01 -0.02 -0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.02 0.01 -0.00 0.02 0.00 -0.01 0.01 0.01 0.00 0.02 -0.00 -0.01 -0.02 0.00 0.01 0.00 -0.00 -0.02 0.21 -0.01 -0.06 0.13 0.24 -0.21 0.00 -0.01 0.05 -0.05 0.05 0.03 0.03 0.17 -0.03 0.22 -0.26 0.02 0.03 0.01 0.17 -0.16 0.20 0.56 0.01 -0.03 -0.06 -0.02 0.02 -0.01 -0.02 0.09 -0.25 0.11 -0.31 0.02 -0.05 -0.14 -0.00 -0.16 0.09 -0.09 0.05 -0.02 0.03 0.02 -0.01 -0.00 -0.09 0.04 0.05 -0.06 0.05 -0.01 -0.01 -0.01 0.02 -0.01 -0.00 0.01 -0.01 -0.02 0.00 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.02 0.03 0.01 0.02 -0.01 0.01 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.07 -0.09 -0.15 0.01 -0.01 0.02 -0.09 -0.06 0.09 0.08 -0.05 -0.14 0.09 0.11 0.17 0.03 -0.02 0.01 -0.04 0.06 0.14 -0.13 -0.18 0.24 -0.31 0.20 0.10 0.00 -0.02 0.05 0.03 0.10 0.02 0.11 0.14 -0.01 -0.06 -0.07 0.15 0.09 0.13 -0.03 -0.02 -0.07 -0.14 -0.39 0.11 -0.16 0.44 -0.28 0.05 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 0.02 -0.02 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.03 0.00 0.01 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.10 -0.01 0.03 -0.05 -0.09 0.11 0.07 -0.13 0.01 0.04 -0.02 -0.02 -0.02 -0.05 0.04 -0.11 0.07 -0.05 -0.01 -0.00 -0.05 -0.10 0.28 0.52 0.03 0.07 -0.04 0.11 -0.08 -0.06 -0.06 -0.11 0.13 -0.18 0.15 -0.06 -0.20 0.43 0.21 0.14 -0.21 0.28 -0.03 0.01 -0.01 0.02 -0.03 -0.01 0.10 -0.03 0.02 -0.07 0.05 -0.01 0.02 0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.04 -0.01 -0.00 0.01 0.02 -0.02 -0.01 0.01 -0.02 -0.02 -0.00 0.01 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 0.01 -0.05 -0.03 -0.25 0.00 0.00 -0.01 -0.19 -0.16 0.20 -0.04 -0.07 0.08 0.27 0.19 0.42 -0.05 0.03 -0.07 -0.01 0.00 0.02 0.08 0.08 -0.21 0.14 -0.10 -0.13 0.01 0.00 0.01 0.17 0.12 0.07 0.37 0.12 -0.14 -0.04 -0.07 0.13 0.07 -0.07 0.09 -0.14 0.12 -0.25 0.06 -0.02 0.02 -0.23 0.09 0.01 0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.02 0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 0.02 -0.02 -0.01 -0.01 -0.01 -0.01 -0.00 0.02 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.01 -0.02 -0.02 0.00 0.01 -0.00 -0.01 0.00 0.01 -0.01 0.09 0.00 -0.02 -0.01 0.02 -0.14 0.01 -0.02 -0.01 0.01 -0.09 0.02 0.12 0.04 -0.21 0.09 -0.05 0.06 0.10 -0.08 0.05 0.00 0.01 0.01 -0.03 0.19 0.21 0.21 -0.15 0.01 0.01 0.02 -0.02 0.04 -0.03 0.01 0.05 0.01 -0.02 0.04 -0.01 -0.01 -0.09 -0.04 -0.04 -0.04 0.08 -0.02 0.56 -0.17 0.07 0.57 -0.05 -0.10 -0.00 0.01 0.03 -0.01 0.01 0.01 -0.03 -0.00 0.01 -0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.06 -0.00 0.00 -0.00 0.01 -0.03 -0.12 -0.11 0.01 0.12 -0.07 -0.08 -0.05 0.15 -0.08 0.08 0.02 0.17 0.23 0.30 0.49 0.02 -0.03 0.01 0.09 -0.30 -0.03 -0.06 0.13 0.09 0.00 0.12 0.09 -0.11 0.17 0.29 0.01 0.01 -0.01 -0.03 -0.03 0.09 -0.06 0.04 0.02 0.12 0.08 0.02 0.09 -0.02 0.03 0.15 0.06 -0.05 -0.02 -0.04 0.07 -0.11 0.09 -0.11 -0.06 0.05 -0.07 -0.17 0.06 0.04 -0.12 0.04 0.00 0.06 0.02 0.17 -0.01 -0.02 -0.03 0.00 -0.02 -0.03 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.01 0.02 -0.00 -0.01 0.00 -0.00 0.00 0.04 0.03 -0.00 -0.04 0.03 0.03 0.02 -0.06 0.03 0.01 -0.02 -0.10 0.25 0.32 0.53 -0.00 -0.00 -0.01 0.12 -0.40 -0.03 -0.00 0.23 0.01 -0.02 0.05 0.00 0.08 -0.05 0.11 -0.01 0.01 0.03 -0.05 0.01 0.20 -0.01 0.01 0.04 -0.02 -0.00 -0.03 0.07 0.02 0.04 0.29 0.09 -0.12 -0.01 -0.05 0.08 -0.17 0.11 -0.16 -0.11 0.10 -0.10 0.01 0.00 0.03 -0.01 0.03 -0.02 -0.02 -0.01 -0.07 -0.00 -0.00 -0.02 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.00 -0.01 -0.03 -0.00 0.01 0.01 0.01 0.00 0.02 -0.01 -0.02 -0.00 0.01 -0.00 0.09 0.01 -0.00 0.07 0.10 -0.00 0.01 -0.02 -0.00 -0.01 0.03 0.01 -0.02 0.03 0.03 -0.01 -0.19 -0.17 0.29 -0.39 -0.49 0.00 0.02 0.01 0.01 -0.01 -0.05 -0.00 0.00 -0.02 0.49 0.32 0.16 -0.00 -0.08 -0.00 0.10 0.12 -0.02 0.03 -0.07 0.11 0.02 -0.00 0.02 -0.02 -0.00 -0.04 -0.03 -0.00 -0.07 -0.06 -0.02 0.02 -0.02 0.00 0.02 0.01 0.01 0.00 -0.02 0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.01 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.02 0.02 0.05 -0.09 -0.17 0.02 -0.02 0.04 0.02 -0.03 0.14 0.03 0.01 -0.07 -0.02 -0.31 -0.18 -0.46 -0.06 0.07 0.05 -0.02 -0.03 0.00 0.03 0.01 -0.08 0.03 -0.03 -0.05 -0.20 -0.07 -0.20 0.07 -0.14 0.03 0.48 0.14 -0.20 -0.25 -0.08 0.23 0.08 -0.00 0.07 -0.06 -0.02 -0.14 0.02 -0.01 -0.01 0.06 -0.02 -0.00 0.01 -0.01 0.01 0.03 0.02 0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.02 -0.01 -0.00 -0.01 -0.00 -0.01 0.02 -0.01 0.00 0.00 0.01 -0.04 -0.00 0.01 0.01 0.00 -0.01 0.01 0.01 0.00 0.01 -0.00 0.02 0.04 0.05 -0.04 -0.06 -0.08 0.08 -0.14 -0.06 -0.00 0.08 -0.01 0.01 -0.03 -0.01 -0.08 -0.05 -0.11 -0.15 0.20 0.24 0.03 0.13 0.09 -0.01 -0.07 -0.02 -0.08 0.07 0.10 0.24 0.16 0.06 0.04 -0.03 0.02 0.23 0.07 -0.09 0.65 -0.04 -0.21 -0.02 -0.17 0.08 -0.14 0.25 0.08 -0.02 0.01 0.01 0.03 -0.01 -0.00 -0.00 -0.02 -0.02 0.01 0.00 0.01 0.01 -0.00 -0.01 -0.02 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.00 0.00 -0.03 -0.00 0.01 0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.02 0.02 -0.04 0.01 0.01 0.00 -0.01 0.00 0.01 0.01 -0.03 0.02 -0.04 -0.06 -0.08 0.03 0.04 0.01 -0.03 0.06 0.02 -0.03 0.13 0.00 0.01 0.01 -0.02 -0.03 0.02 -0.01 -0.22 0.31 0.41 -0.01 -0.07 -0.06 0.03 0.03 -0.08 0.06 -0.05 -0.07 0.51 0.30 0.22 -0.02 0.00 -0.01 -0.08 0.06 0.05 -0.30 -0.05 0.21 0.09 0.05 0.03 0.10 -0.18 -0.03 0.06 -0.01 0.04 0.10 -0.02 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.00 0.01 -0.01 -0.02 0.01 -0.00 -0.00 -0.01 -0.00 0.01 -0.02 -0.01 -0.01 0.01 0.00 -0.01 -0.00 0.01 0.01 -0.01 0.00 -0.00 -0.01 -0.05 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.01 0.02 0.08 0.12 -0.16 -0.18 -0.38 -0.01 0.02 0.01 0.13 -0.26 -0.04 -0.01 -0.08 0.03 -0.00 -0.12 -0.08 -0.09 0.09 0.03 -0.01 -0.01 -0.00 -0.13 0.11 0.51 0.08 -0.06 0.03 0.11 0.07 0.03 -0.02 -0.03 -0.01 -0.02 0.00 0.01 -0.09 -0.00 0.05 -0.24 0.21 -0.30 0.01 -0.01 -0.02 -0.03 0.02 0.07 -0.30 0.13 -0.01 0.00 -0.01 -0.01 0.00 0.02 0.03 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.01 0.02 -0.01 -0.02 0.03 0.18 0.00 -0.04 -0.04 -0.00 0.02 -0.02 -0.02 0.02 -0.07 0.03 -0.16 -0.36 -0.53 -0.10 -0.14 -0.17 0.01 -0.03 0.01 0.01 -0.39 0.07 -0.03 -0.12 0.04 -0.10 -0.12 -0.20 -0.04 0.04 -0.01 0.01 0.00 -0.01 0.03 -0.06 -0.12 -0.08 0.06 0.05 0.04 0.04 -0.01 0.02 -0.12 -0.01 -0.09 -0.04 0.04 0.05 0.03 -0.07 -0.12 0.04 -0.10 -0.19 0.25 -0.13 -0.06 0.01 -0.02 -0.04 -0.00 0.01 0.00 0.04 0.03 0.01 0.03 0.02 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 0.01 -0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.08 0.04 -0.02 -0.02 -0.00 0.01 -0.01 -0.01 0.01 -0.02 0.01 -0.08 -0.17 -0.26 0.03 0.06 -0.02 0.02 -0.04 -0.01 0.10 0.52 -0.17 -0.03 -0.02 0.04 0.10 0.07 0.16 0.01 -0.02 -0.04 0.00 0.03 0.03 -0.09 0.10 0.35 0.08 -0.06 0.03 -0.04 -0.01 -0.03 0.08 -0.02 0.03 0.32 0.08 -0.14 0.14 -0.06 0.02 0.02 0.10 -0.06 0.22 -0.26 0.23 -0.02 0.01 0.03 -0.14 0.07 -0.01 -0.00 0.02 0.00 -0.02 -0.02 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.02 -0.00 0.00 -0.00 -0.04 0.00 -0.00 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 0.00 0.02 0.01 0.03 -0.03 -0.02 -0.08 0.02 -0.04 -0.02 0.12 -0.18 -0.07 0.01 -0.01 -0.02 0.02 -0.03 -0.00 0.01 -0.01 -0.01 0.01 0.03 0.01 0.12 -0.02 -0.39 0.01 -0.02 -0.17 -0.02 -0.01 -0.02 0.02 -0.01 0.01 0.12 -0.05 -0.07 0.28 0.02 -0.13 0.03 0.53 -0.32 0.20 -0.41 -0.04 0.02 -0.01 -0.02 0.11 -0.04 0.00 0.00 -0.00 0.02 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.04 -0.00 0.00 0.00 -0.03 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.24 0.08 0.56 -0.06 -0.05 -0.03 0.02 -0.02 -0.06 -0.04 0.07 -0.08 0.06 0.26 0.22 0.01 0.02 -0.00 -0.05 0.07 -0.03 -0.03 -0.25 0.05 0.00 0.02 -0.02 -0.04 -0.01 -0.05 -0.04 0.10 0.10 -0.02 -0.01 0.05 0.07 -0.04 -0.27 0.03 -0.03 -0.14 0.18 0.14 0.08 -0.02 0.05 -0.01 -0.09 -0.04 0.03 0.00 0.00 0.01 0.07 0.19 -0.08 0.06 -0.19 -0.14 0.12 -0.04 -0.03 0.12 -0.04 -0.01 -0.07 -0.06 -0.21 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.02 0.00 -0.02 -0.01 0.01 0.01 0.01 -0.01 0.02 0.01 -0.01 0.01 0.01 0.67 -0.01 -0.29 -0.13 -0.08 0.02 -0.17 0.08 0.11 -0.05 0.02 0.01 0.17 0.13 0.17 -0.01 0.01 -0.05 -0.04 0.06 -0.03 0.06 -0.01 -0.05 -0.00 -0.02 0.00 0.06 -0.00 0.06 0.12 -0.18 -0.23 0.04 -0.08 -0.13 -0.01 0.01 0.03 -0.03 0.02 0.01 0.21 0.11 0.10 -0.02 0.06 0.00 -0.04 0.00 0.01 -0.12 -0.04 0.10 -0.10 -0.13 0.04 -0.02 0.08 0.10 -0.13 0.05 -0.01 -0.02 0.09 -0.03 -0.06 -0.02 0.03 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.01 0.01 -0.02 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.03 0.04 -0.04 -0.02 -0.16 -0.01 0.02 0.01 0.39 -0.03 -0.34 0.01 -0.01 -0.02 0.10 0.01 0.13 -0.01 0.01 0.01 -0.01 -0.02 -0.00 0.09 -0.13 -0.33 -0.13 0.10 0.05 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.13 0.10 -0.05 -0.22 -0.07 0.16 -0.38 -0.18 -0.10 0.04 0.18 0.41 0.00 -0.00 -0.03 0.08 -0.04 0.01 0.00 -0.01 -0.01 -0.02 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 -0.05 0.28 -0.07 -0.01 -0.03 0.01 0.02 -0.02 -0.00 0.02 -0.06 0.02 0.23 0.49 0.75 0.00 -0.00 0.00 0.02 -0.04 0.02 -0.02 0.09 0.01 0.00 0.02 0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.01 0.02 0.06 -0.01 0.00 0.04 -0.03 -0.02 -0.02 0.00 0.02 0.01 0.02 0.00 -0.01 0.04 0.01 -0.03 0.01 0.06 -0.05 -0.06 0.07 -0.02 -0.03 0.00 0.00 -0.04 0.01 0.00 -0.00 -0.09 -0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 0.01 -0.03 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.02 -0.03 0.03 0.04 0.04 -0.02 0.03 -0.01 -0.06 0.50 -0.02 0.01 0.02 -0.01 0.01 0.05 0.05 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.04 0.02 -0.10 -0.00 -0.00 -0.08 0.01 0.00 0.00 -0.02 0.02 -0.00 -0.10 0.02 0.06 -0.08 0.02 -0.01 -0.07 0.43 -0.37 -0.34 0.47 -0.14 0.02 -0.00 -0.00 0.03 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.02 -0.01 0.00 0.02 -0.06 0.02 -0.00 0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.33 0.49 -0.24 0.01 -0.01 -0.01 -0.02 -0.04 0.02 0.01 -0.01 0.00 0.04 -0.01 0.03 0.47 0.55 -0.03 0.00 0.01 0.01 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 -0.00 0.03 0.16 0.03 -0.06 0.07 -0.13 0.02 -0.00 0.02 -0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.07 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.05 -0.00 0.02 0.01 0.00 0.00 -0.03 0.04 -0.02 0.00 0.01 0.00 0.16 0.38 -0.20 -0.01 0.01 -0.01 -0.42 0.17 -0.38 0.04 0.05 0.00 0.01 0.02 0.00 -0.01 0.01 -0.00 -0.09 -0.17 0.46 0.19 -0.34 0.02 -0.01 -0.05 -0.02 0.02 -0.04 0.06 -0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.07 0.02 0.07 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.03 0.03 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.03 -0.03 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.04 0.04 -0.07 -0.12 0.14 0.00 -0.00 0.00 -0.01 0.02 -0.00 -0.13 -0.31 0.17 0.14 -0.12 0.03 0.34 -0.13 0.31 -0.00 0.00 0.01 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 -0.10 -0.19 0.53 0.22 -0.38 0.03 -0.01 -0.07 -0.02 0.03 -0.05 0.08 0.00 0.01 -0.01 -0.00 0.02 0.00 0.01 0.01 0.05 -0.01 -0.05 0.02 -0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.01 0.03 -0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.04 -0.03 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.09 0.16 -0.16 -0.01 0.01 -0.01 0.05 -0.01 -0.04 0.01 0.03 -0.01 -0.18 0.16 -0.03 -0.01 -0.02 -0.07 0.01 0.02 -0.00 -0.09 -0.29 -0.02 0.19 -0.13 0.06 -0.03 -0.03 0.06 0.02 -0.04 0.00 -0.01 -0.01 -0.00 0.01 -0.00 0.01 0.01 0.01 0.01 -0.02 -0.01 -0.05 0.06 0.08 0.56 -0.12 -0.55 0.25 -0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.05 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.14 -0.25 0.24 0.05 -0.08 0.04 0.06 -0.03 -0.08 0.03 0.06 -0.03 0.27 -0.25 0.05 -0.09 0.04 -0.06 -0.08 -0.12 -0.02 -0.07 -0.17 0.01 0.13 -0.09 0.02 0.04 0.02 0.03 0.01 -0.01 0.00 0.08 0.49 0.12 -0.19 0.28 -0.43 0.14 0.06 0.05 -0.04 0.00 0.05 -0.00 0.01 0.06 -0.01 -0.08 0.03 -0.00 -0.00 -0.00 -0.01 0.03 -0.02 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.05 0.02 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.09 -0.16 0.17 -0.00 0.00 -0.00 -0.07 -0.01 0.05 0.02 0.05 -0.03 0.17 -0.17 0.03 -0.07 0.03 -0.07 0.00 0.01 0.00 0.19 0.57 0.01 -0.37 0.25 -0.10 0.02 0.03 -0.06 -0.02 0.04 -0.00 0.00 -0.05 -0.02 0.01 -0.03 0.05 0.02 -0.02 -0.01 0.03 0.02 0.09 0.10 0.03 0.36 -0.09 -0.30 0.13 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.05 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -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 0.01 0.01 0.16 0.28 -0.29 0.04 -0.05 0.03 0.03 -0.03 -0.01 -0.03 -0.06 0.04 -0.32 0.29 -0.06 0.10 -0.05 0.06 -0.06 -0.09 -0.02 0.11 0.33 0.02 -0.21 0.14 -0.06 -0.04 -0.08 0.17 0.07 -0.11 0.01 0.06 0.37 0.09 -0.13 0.21 -0.33 0.02 -0.03 0.02 -0.01 -0.05 -0.02 0.03 -0.01 -0.02 -0.00 0.05 -0.02 -0.00 0.00 -0.00 0.01 -0.03 0.02 -0.00 0.00 -0.00 0.00 0.01 0.00 0.01 -0.03 0.00 -0.00 0.01 -0.01 0.00 -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 0.00 0.00 -0.00 0.00 0.03 -0.09 -0.00 0.01 -0.00 0.28 -0.21 -0.29 -0.00 -0.00 0.00 -0.02 0.03 0.01 0.01 -0.00 0.00 0.00 0.01 0.01 -0.02 0.09 0.08 0.03 -0.03 -0.06 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.09 -0.02 -0.00 -0.08 0.12 0.68 0.27 0.23 -0.17 0.24 0.25 0.00 -0.00 -0.02 -0.01 0.03 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.03 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 0.04 0.01 -0.00 0.00 0.00 -0.46 -0.13 0.39 -0.00 0.00 0.00 -0.09 0.04 -0.07 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.08 -0.01 0.06 -0.04 -0.00 -0.00 -0.01 0.02 0.01 -0.01 0.00 0.08 0.08 -0.02 -0.06 -0.02 0.03 0.04 0.16 -0.18 0.16 0.17 0.68 -0.01 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.09 -0.01 0.05 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.00 -0.01 0.00 -0.00 0.01 -0.01 0.05 -0.02 0.01 0.00 -0.02 -0.01 -0.00 0.02 0.00 0.00 0.00 -0.00 0.00 0.04 -0.05 0.02 0.07 0.01 0.27 -0.23 -0.35 0.70 0.42 -0.23 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.07 -0.01 0.04 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 -0.02 0.01 0.00 0.00 0.00 0.28 0.05 0.31 0.00 -0.00 0.00 -0.02 -0.02 0.03 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.09 0.04 -0.01 0.00 0.02 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 0.00 0.02 0.00 -0.32 0.41 0.59 0.35 0.22 -0.10 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.05 -0.06 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.02 0.01 0.00 -0.00 0.00 0.58 0.12 0.65 0.00 -0.00 0.00 -0.01 -0.02 0.04 -0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.16 -0.17 -0.25 -0.27 -0.15 0.09 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 0.01 -0.03 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.03 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.04 -0.06 0.02 -0.01 0.00 -0.00 0.90 -0.27 0.29 -0.05 -0.03 -0.01 -0.03 0.04 0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.01 -0.00 -0.04 0.06 0.08 -0.01 -0.01 0.01 -0.01 -0.05 0.01 0.02 0.03 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 -0.05 0.02 -0.02 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 -0.01 0.00 0.00 0.09 -0.05 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.05 0.00 0.03 0.05 0.05 -0.06 -0.34 -0.45 0.16 0.01 -0.01 0.01 -0.07 0.02 -0.02 0.00 0.00 0.00 -0.44 0.62 0.17 0.03 -0.00 -0.07 -0.03 0.02 -0.07 -0.01 -0.05 -0.03 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.01 -0.00 0.01 0.02 0.03 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.02 0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.04 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.03 -0.01 -0.08 0.05 0.01 -0.01 -0.01 -0.00 0.02 0.00 0.02 -0.08 -0.00 -0.04 0.03 0.02 -0.02 0.45 0.59 -0.20 0.04 -0.04 0.02 0.03 -0.01 0.01 -0.00 -0.00 -0.00 -0.32 0.45 0.13 0.03 -0.00 -0.06 -0.02 0.02 -0.05 -0.04 -0.18 -0.10 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.02 0.00 -0.01 -0.02 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.04 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.03 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 0.02 0.03 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.01 -0.02 0.08 0.11 -0.04 -0.07 0.07 -0.04 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.09 0.13 0.04 0.01 0.00 -0.02 -0.04 0.00 -0.10 0.20 0.81 0.48 -0.01 0.01 0.01 -0.05 -0.03 0.03 -0.00 -0.01 0.00 -0.00 -0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.05 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.75 -0.45 -0.08 -0.00 -0.00 -0.00 -0.05 -0.00 -0.06 0.00 -0.01 0.00 -0.27 -0.19 0.26 0.07 0.08 -0.03 0.01 -0.00 0.00 0.03 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.05 0.03 -0.10 -0.00 -0.02 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.02 -0.05 -0.12 -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 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.27 -0.18 -0.02 0.02 0.01 0.00 0.02 0.00 0.02 -0.00 -0.00 0.00 0.31 0.26 -0.33 0.04 0.05 -0.01 -0.08 0.06 -0.05 0.02 -0.01 0.01 -0.00 -0.01 -0.00 -0.01 0.02 0.01 0.00 0.00 0.00 0.31 -0.19 0.67 -0.00 0.03 0.00 0.00 -0.00 -0.00 0.03 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.04 -0.10 -0.00 -0.00 -0.00 -0.04 -0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.04 -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 -0.19 0.13 0.01 0.04 0.02 0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.43 -0.36 0.45 -0.02 -0.02 0.01 -0.17 0.13 -0.09 -0.01 0.00 -0.01 0.00 0.01 -0.00 -0.09 0.12 0.04 -0.00 -0.01 0.01 0.24 -0.14 0.50 0.00 0.03 0.01 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.01 -0.02 -0.00 0.02 0.05 0.12 0.00 -0.00 -0.00 0.04 0.01 -0.03 0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.02 0.01 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.02 0.01 0.00 -0.18 -0.10 -0.02 0.00 -0.00 0.00 0.01 0.00 0.00 -0.07 -0.05 0.07 -0.01 -0.02 0.01 0.69 -0.52 0.37 0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.00 -0.00 0.01 0.09 -0.06 0.19 0.03 0.12 0.06 0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 0.03 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.03 0.04 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.14 -0.09 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.01 0.05 0.05 -0.06 0.06 0.07 -0.02 0.02 -0.01 0.01 -0.07 0.02 -0.02 0.02 0.02 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.09 -0.31 0.02 0.16 0.36 0.82 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -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 0.01 -0.01 0.04 -0.02 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.01 0.01 -0.01 0.03 0.04 -0.01 -0.02 0.01 -0.01 0.02 -0.01 0.01 -0.02 -0.03 -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 0.26 0.90 -0.14 0.05 0.09 0.29 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.06 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 0.03 -0.04 0.01 0.58 0.81 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.00 0.01 0.04 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.20 0.81 -0.54 -0.00 0.00 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.06 -0.00 0.04 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.02 -0.01 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 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.05 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.71 -0.04 0.44 -0.01 -0.01 0.01 0.02 0.06 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.03 0.01 0.18 0.05 -0.50 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.00 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.08 0.05 -0.01 0.01 0.00 0.03 0.02 0.00 -0.00 0.00 -0.00 0.45 -0.02 0.28 0.01 0.01 -0.01 0.02 0.05 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 0.07 -0.00 -0.28 -0.08 0.78 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.03 -0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.00 -0.00 0.81 0.54 0.06 0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.12 -0.13 0.08 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.03 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -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 -0.06 -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 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 11.00931 18.99840 18.99840 18.99840 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 230.09960 3733.29126 3809.95983 4409.42414 0.95183 0.30552 0.02592 -0.30586 0.95202 0.01035 -0.02152 -0.01778 0.99961 asymmetric 1 0.02320 0.02273 0.01964 0.48342 0.47369 0.40929 637926.1 35.23 63.68 90.89 95.55 105.57 115.96 122.81 143.41 151.01 157.40 179.31 199.51 225.34 239.77 260.55 267.59 288.42 306.39 327.68 336.66 366.48 379.28 435.45 468.49 472.57 477.92 491.25 516.82 526.73 540.76 545.31 550.47 594.95 676.43 708.35 724.23 759.80 781.33 794.52 823.24 878.55 933.92 977.58 981.51 1023.91 1072.37 1085.00 1123.70 1175.94 1217.92 1222.87 1286.40 1373.01 1392.34 1445.88 1459.08 1512.42 1526.18 1690.66 1977.75 2354.88 2376.12 2390.33 2442.74 2461.99 2484.43 2495.73 2615.63 2672.85 3487.53 3727.46 4155.94 4763.96 4876.81 4964.15 5007.35 5176.36 5208.14 5257.90 5282.92 5307.98 5413.41 5515.19 5550.00 5577.76 5580.01 5598.09 0.242973 0.267318 0.268262 0.190396 -1012.750501 -1012.726157 -1012.725212 -1012.803078 167.745 85.063 163.883 0.000 0.000 0.000 0.889 2.981 42.202 0.889 2.981 32.506 165.967 79.101 89.175 1 0.593 1.985 6.232 2 0.595 1.980 5.059 3 0.597 1.972 4.356 4 0.598 1.970 4.257 5 0.599 1.967 4.061 6 0.600 1.962 3.876 7 0.601 1.959 3.764 8 0.604 1.949 3.461 9 0.605 1.945 3.360 10 0.606 1.942 3.280 11 0.610 1.928 3.027 12 0.614 1.915 2.822 13 0.620 1.895 2.590 14 0.624 1.883 2.473 15 0.630 1.865 2.317 16 0.632 1.859 2.267 17 0.638 1.839 2.129 18 0.644 1.821 2.018 19 0.651 1.799 1.897 20 0.654 1.789 1.848 21 0.665 1.755 1.698 22 0.670 1.740 1.638 23 0.694 1.669 1.402 24 0.710 1.624 1.282 25 0.712 1.619 1.268 26 0.714 1.611 1.250 27 0.721 1.593 1.205 28 0.734 1.556 1.126 29 0.739 1.542 1.096 30 0.747 1.522 1.056 31 0.749 1.515 1.043 32 0.752 1.507 1.029 33 0.777 1.441 0.914 34 0.827 1.316 0.737 35 0.848 1.267 0.678 36 0.859 1.243 0.650 37 0.883 1.188 0.591 38 0.898 1.155 0.559 39 0.908 1.135 0.540 40 0.928 1.091 0.500 41 0.970 1.009 0.432 0.265372e-87 -87.576144 -201.651524 0.152645e+25 24.183684 55.684990 0.392476e+10 9.593814 22.090572 0.100000e+01 0.000000 0.000000 0.137192e+09 8.137328 18.736889 0.283493e+07 6.452543 14.857529 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2721 -1.8891 5.6284 5.9432 -73.0142 -92.7683 -72.2426 6.3773 9.1776 -0.3714 6.3275 -13.4266 7.0991 6.3773 9.1776 -0.3714 -1.9234 -29.6542 71.9738 -5.4348 -30.4859 30.9864 -15.6305 -25.7104 4.2327 -11.8619 -1266.4733 -1479.2710 -961.5435 159.6062 173.4649 26.8418 -33.4755 -1.9549 38.7828 -433.7834 -386.2111 -399.5567 29.5051 15.1464 -25.1858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9934746 1.604E-9 1.473E-5 0.2429732 0.2673181 -1012.7261566 -1012.7252124 -1012.8030783 -2.4660421,-3.7024156,6.1684577,5.0606554,-9.3273318,1.5502848 C01 [X(B1F3H18O9)] -1.2724373 -1.8829037 0.55033 1.88815 0.0006549 -0.058782 -0.0118321 1.7061965 0.0974018 -0.0744354 0.0827726 1.8415643 -0.5539009 0.1500572 0.1815106 0.1561806 -0.7643815 -0.2223879 0.1772003 -0.2447798 -0.9247866 -0.8439308 -0.1067603 -0.2926326 -0.0910364 -0.6058595 -0.126578 -0.2640664 -0.1127611 -0.714156 -0.5170391 0.0707905 -0.0469944 0.0938439 -0.8631675 0.2108624 -0.0591304 0.2223131 -0.6650309 0.2629966 0.0548679 -0.0232766 0.0182989 0.245518 0.0245132 -0.0034776 0.0127757 0.2916845 0.3909822 -0.0907844 0.165213 -0.082237 0.2922908 -0.0478142 0.1530739 -0.0767018 0.558715 0.3080951 0.0483344 0.0053158 0.0692717 0.2112177 -0.0573946 -0.0134801 -0.0018778 0.3015101 0.6406012 0.1396064 -0.4429955 0.1371846 0.3925495 -0.2179429 -0.4532474 -0.2224719 0.7807346 0.3146917 -0.0011341 0.0045471 -0.0195374 0.2512334 0.0889741 0.0139615 0.0360154 0.2609448 0.3297728 0.0062057 -0.0001065 -0.0082609 0.5379241 0.125914 0.0003647 0.1563975 0.3036339 0.316189 -0.1225486 -0.0775409 -0.1329701 0.5882591 0.3052969 -0.077509 0.2801679 0.4236679 0.2961335 0.0103957 -0.0340355 0.0311477 0.2539006 -0.0916212 -0.0375219 -0.0552795 0.6482867 0.270247 0.0491712 0.0047299 0.0379894 0.3445225 -0.1450724 0.0347028 -0.1645089 0.9012699 0.317422 0.0888054 -0.0292609 0.0782799 0.2786611 -0.0313757 -0.0405327 0.0042041 0.2987961 0.6384426 -0.0832582 0.2859405 -0.0964711 0.228803 -0.040627 0.2975562 -0.0308475 0.4824511 0.3129882 -0.0006275 -0.0038223 -0.0464441 0.2034116 0.0251193 0.0166101 0.0488898 0.2995112 0.3773091 0.1155553 -0.1233176 0.0993372 0.3028212 -0.1027282 -0.1069588 -0.1109944 0.5097157 0.6945632 -0.263647 -0.0971846 -0.2182585 0.3569818 0.0583461 -0.0720829 0.0609056 0.3481057 1.2545135 0.179783 0.3665481 0.1220261 0.3359598 0.0059794 0.3441269 0.0260358 0.3764536 0.240796 0.0583135 0.061284 0.0616448 1.0743879 0.5089024 0.0638274 0.4833465 0.6514377 0.3182936 -0.0263411 0.0386973 0.0210594 0.4031947 0.0745807 0.0384912 0.0739102 0.3184862 0.4947882 0.1218081 -0.0571219 0.0864603 0.3040796 0.0234859 -0.0563432 0.0077286 0.3148494 -1.096034 -0.0980204 0.1529318 -0.0799676 -0.7100688 -0.0603552 0.1348063 -0.0559691 -0.8997053 -0.7957358 -0.0458149 0.1135703 -0.0628697 -0.6790095 0.0438252 0.1200466 0.0259634 -0.9034428 -0.7664814 0.0415229 -0.0371803 0.0601593 -0.7219947 -0.179638 -0.0365328 -0.1324223 -0.6891323 -0.7829685 0.053614 0.0606503 0.0090761 -0.4824902 0.0656236 0.0480961 0.0209373 -0.7384423 -0.9587585 -0.1843071 -0.1380017 -0.1154852 -0.5060054 0.0754958 -0.1359262 0.0640895 -0.9139578 -0.7824806 0.0421078 -0.0725298 0.0792579 -0.5986094 -0.0105536 -0.096666 -0.034357 -0.7995319 -0.7914362 0.0228128 0.079303 0.0033531 -0.9101442 -0.2370194 0.0693532 -0.1943291 -0.8215015 -1.1093268 -0.2036105 0.0245155 -0.1763376 -0.888897 -0.1994135 0.0377237 -0.1892965 -0.9489559 -0.6688829 -0.0275528 -0.009974 -0.0228632 -0.5812849 0.0362009 -0.0220301 0.0201436 -0.893175 91.6691419|0.5417268|90.5759156|-0.9623582|1.610921|95.9581164 0.000005828 0.000034204 0.000039894 0.000003646 -0.000002771 -0.000024773 -0.000008447 -0.000005891 -0.000013159 0.000000007 -0.000012708 0.000005986 -0.000012304 0.000003317 0.000004459 -0.000008096 -0.000017905 0.000009419 -0.000008571 0.000014279 0.000004283 -0.000005950 -0.000005392 0.000008050 0.000001477 0.000001973 0.000001197 -0.000006577 -0.000008488 0.000006260 -0.000002077 -0.000001977 0.000002666 0.000000492 -0.000005841 0.000017182 0.000066465 0.000008835 0.000000641 -0.000001148 -0.000001959 -0.000002746 -0.000012762 0.000002702 -0.000006127 -0.000001766 0.000002029 -0.000001324 -0.000018256 0.000010737 0.000020674 -0.000016108 0.000013074 0.000003652 0.000018540 -0.000006741 0.000000391 0.000002035 0.000001175 0.000004748 -0.000002092 0.000004958 -0.000005061 -0.000009512 0.000002894 0.000007961 0.000024830 -0.000012226 -0.000015006 0.000013215 0.000019036 -0.000011530 0.000006109 0.000008873 -0.000014132 0.000023763 -0.000021288 -0.000011198 -0.000044881 0.000001915 0.000001516 0.000010464 0.000002935 -0.000007717 0.000021665 -0.000028476 -0.000018256 -0.000014697 0.000007026 -0.000009612 -0.000025293 -0.000008296 0.000001662 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8578,-1.3085,.5868;1.2798,-2.32,-.3133;1.8894,-1.0329,1.5054;.5372,-.1505,-.1413;-.2597,-2.5665,1.7179;-2.0437,1.3346,1.3794;1.5911,-1.6969,-3.5242;-1.55,2.0893,-.5611;-1.2772,.451,3.6111;-2.7166,.601,.2083;-.7847,-.3142,2.3365;1.3969,-1.5584,-1.993;1.4963,2.3481,.4442;1.8957,1.7689,-.9244;-1.716,-1.4819,.1387;-3.0802,-1.8448,-.5393;-1.6088,-.4173,-2.0284;-.2806,-.2765,-2.8228;.0208,2.4324,-1.0087;-.9812,1.4629,-1.9544;1.9746,.8978,1.9998;.6674,1.5586,2.3896;-.3789,-1.7132,1.2882;-2.502,1.4954,.532;-.9912,.577,2.701;1.2894,-1.0921,-2.8403;1.4511,2.5295,-.5304;-2.417,-1.1513,-.4703;-1.148,.1583,-2.6664;-.9465,2.3103,-1.3523;1.5622,1.7719,2.0754; Gaussian 16 14-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8578,-1.3085,.5868;1.2798,-2.32,-.3133;1.8894,-1.0329,1.5054;.5372,-.1505,-.1413;-.2597,-2.5665,1.7179;-2.0437,1.3346,1.3794;1.5911,-1.6969,-3.5242;-1.55,2.0893,-.5611;-1.2772,.451,3.6111;-2.7166,.601,.2083;-.7847,-.3142,2.3365;1.3969,-1.5584,-1.993;1.4963,2.3481,.4442;1.8957,1.7689,-.9244;-1.716,-1.4819,.1387;-3.0802,-1.8448,-.5393;-1.6088,-.4173,-2.0284;-.2806,-.2765,-2.8228;.0208,2.4324,-1.0087;-.9812,1.4629,-1.9544;1.9746,.8978,1.9998;.6674,1.5586,2.3896;-.3789,-1.7132,1.2882;-2.502,1.4954,.532;-.9912,.577,2.701;1.2894,-1.0921,-2.8403;1.4511,2.5295,-.5304;-2.417,-1.1513,-.4703;-1.148,.1583,-2.6664;-.9465,2.3103,-1.3523;1.5622,1.7719,2.0754; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #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 9-agua-BF3/ CONF97 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1127.8313232887 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0357312396 0.000000 1.418260 0.000000 1.408490 2.309972 0.000000 1.404928 2.299496 2.306246 0.000000 2.027545 2.560590 2.648701 3.150987 0.000000 4.004131 5.221791 4.592420 3.343548 4.303006 0.000000 4.193865 3.285517 5.081976 3.865947 5.626777 6.815174 0.000000 4.319729 5.245088 5.084082 3.090201 5.341803 2.139787 5.742961 0.000000 4.098785 5.442158 4.081995 4.211191 3.704657 2.519679 7.984459 4.490569 0.000000 4.070158 4.977525 5.056431 3.357735 4.283513 1.537001 6.145563 2.041524 3.697753 0.000000 2.597751 3.912471 2.891068 2.813214 2.394032 2.284657 6.473358 3.841674 1.565986 3.016493 0.000000 2.647328 1.847981 3.571754 2.479890 4.187032 5.619633 1.549640 4.903089 6.526375 5.140997 5.005251 0.000000 3.714653 4.734135 3.565411 2.739699 5.372115 3.799207 5.667350 3.218347 4.617442 4.566950 3.984001 4.605477 0.000000 3.582053 4.179945 3.708657 2.478507 5.515732 4.584255 4.343223 3.479635 5.689861 4.890888 4.707212 3.530108 1.538803 0.000000 2.618342 3.143517 3.881815 2.632130 2.406450 3.095058 4.939619 3.642900 3.998233 2.311847 2.657335 3.773650 5.008178 4.974228 0.000000 4.130896 4.391670 5.434812 4.014342 3.683898 3.855439 5.545493 4.221289 5.074175 2.583268 3.985316 4.715950 6.284355 6.161799 1.566034 0.000000 3.703736 3.860791 5.010382 2.870097 4.524770 3.856296 3.756879 2.905054 5.715504 2.695705 4.443220 3.215240 4.837657 4.275535 2.416841 2.533819 0.000000 3.739806 3.592748 4.900422 2.806226 5.085477 4.833520 2.452009 3.510571 6.551112 3.986481 5.184060 2.268396 4.551852 3.538959 3.504855 3.938533 1.554089 0.000000 4.152101 4.965225 4.671218 2.773124 5.701016 3.342224 5.083717 1.669030 5.191610 3.511209 4.402618 4.334577 2.072424 1.990608 4.433383 5.303909 3.437460 3.274161 0.000000 4.185735 4.702736 5.141962 2.862861 5.499322 3.501377 4.366376 1.630115 5.664461 2.903765 4.648548 3.845156 3.560185 3.071053 3.686897 4.165298 1.983581 2.066584 1.684730 0.000000 2.848064 4.023396 1.994842 2.783830 4.131966 4.089358 6.115073 4.516731 3.656478 5.030448 3.032543 4.723262 2.179970 3.052217 4.769461 6.286558 5.549489 5.451853 3.901699 4.969125 0.000000 3.392110 4.767009 2.998494 3.056751 4.281004 2.901872 6.813546 3.728961 2.549490 4.138430 2.370365 5.427253 2.257310 3.540597 4.471229 5.848626 5.348256 5.606763 3.567928 4.647332 1.515735 0.000000 1.478321 2.384211 2.378061 2.307601 0.962740 3.474074 5.200028 4.387547 3.299420 3.462214 1.794724 3.734162 4.552330 4.711165 1.778426 3.264101 3.767220 4.355953 4.756228 4.578808 3.586509 3.607294 0.000000 4.376436 5.438185 5.159847 3.521247 4.788859 0.976660 6.587630 1.566477 3.474396 0.975090 3.078930 5.559039 4.089197 4.640694 3.104333 3.555175 3.318411 4.396538 3.101041 2.914843 4.748853 3.674176 3.921057 0.000000 3.382854 4.757736 3.509807 3.308198 3.373882 1.851669 7.112779 3.638788 0.962193 3.031769 0.984690 5.683006 3.797115 4.785241 3.366013 4.552938 4.872101 5.634384 4.269506 4.739012 3.064380 1.952233 2.759700 2.798345 0.000000 3.460972 2.809565 4.387364 2.955849 5.034985 5.899556 0.961468 4.835140 7.112590 5.311230 5.630935 0.973136 4.760860 3.496256 4.249645 4.995537 3.084551 1.769256 4.169655 3.531099 5.277911 5.896234 4.496031 5.695867 6.220425 0.000000 4.041061 4.857396 4.126436 2.858180 5.826752 4.157999 5.181218 3.033395 5.377304 4.651314 4.615722 4.342023 0.992312 0.965123 5.154620 6.298263 4.504534 4.015961 1.511247 3.013571 3.055898 3.175450 4.965618 4.221986 4.496572 4.298613 0.000000 3.444814 3.880314 4.739441 3.136408 3.383020 3.120925 5.068393 3.355769 4.530318 1.902839 3.353107 4.126784 5.328818 5.228145 0.985669 0.962107 1.902506 3.296039 4.367556 3.331403 5.439351 5.003582 2.749902 2.831399 3.882939 4.399806 5.339871 0.000000 4.093705 4.192068 5.296141 3.051474 5.237929 4.307498 3.417636 2.884922 6.285634 3.304618 5.038353 3.142820 4.632896 3.859183 3.298754 3.502953 0.975078 0.982881 3.047247 1.495597 5.663190 5.551597 4.442250 3.721726 5.386059 2.744981 4.115926 2.854542 0.000000 4.484556 5.241715 5.233139 3.118242 5.803546 3.101323 5.216701 1.019410 5.310515 2.913879 4.530099 4.568240 3.032481 2.924776 4.146866 4.741238 2.887165 3.049219 1.033746 1.040115 4.665260 4.143874 4.845991 2.575764 4.408641 4.334723 2.543992 3.863062 2.529573 0.000000 3.492968 4.746525 2.880810 3.108086 4.719034 3.698449 6.586983 4.091145 3.487901 4.813051 3.150919 5.260211 1.731223 3.018222 5.008505 6.439710 5.629276 5.619975 3.510459 4.775301 0.969475 0.972134 4.066206 4.356163 2.887754 5.695709 2.715907 5.555152 5.695066 4.281607 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2696,-1.6757,.2436;-.826,-2.5754,.2826;1.3238,-2.2465,-.4958;-.1444,-.4737,-.3543;.9032,-2.1248,2.1164;1.4652,2.0334,1.1632;-3.7015,-1.7914,-1.1;-.1404,2.6083,-.1292;3.4366,.5323,1.6201;.0796,2.0688,1.8274;2.0561,-.1637,1.3707;-2.2165,-1.802,-.6574;1.1871,.761,-2.4058;-.242,.2803,-2.7134;-.4555,-.1424,2.2383;-1.3352,.5303,3.3455;-2.2314,.9457,1.0122;-2.8255,.353,-.2958;-.324,1.9668,-1.659;-1.5896,1.9901,-.5473;2.3295,-.892,-1.5604;2.7556,.3666,-.8311;.7118,-1.3283,1.6107;.6531,2.5729,1.221;2.627,.5929,1.1037;-2.9117,-1.2454,-1.0495;.2987,1.0798,-2.7122;-1.0167,.6412,2.4445;-2.6416,1.2012,.1653;-.7797,2.5265,-.919;2.5991,.0241,-1.7274; 0.4834183 0.4736904 0.4092918 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.10D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 406 406 406 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99347463826 -1012.99347464 1 1.009878243859e+03 -4.657845235353e+03 1.507177924806e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT95.400S Thu Mar 14 11:11:02 2024 -24.64672 -24.64348 -24.64155 -19.17722 -19.16306 -19.16209 -19.14700 -19.14315 -19.13999 -19.13792 -19.13373 -19.12376 -6.86003 -1.20198 -1.15824 -1.15610 -1.08461 -1.05542 -1.05046 -1.03516 -1.03156 -1.02872 -1.02432 -1.01777 -1.01047 -0.58937 -0.58552 -0.57758 -0.57506 -0.57448 -0.55752 -0.55069 -0.54512 -0.54245 -0.53693 -0.52760 -0.50477 -0.50247 -0.46177 -0.44770 -0.44042 -0.43410 -0.43016 -0.42105 -0.41801 -0.41408 -0.40915 -0.39937 -0.39610 -0.38669 -0.38386 -0.37186 -0.37097 -0.35748 -0.35306 -0.34163 -0.33858 -0.33722 -0.33554 -0.33271 -0.31816 -0.03145 -0.00022 0.00764 0.01449 0.03681 0.05790 0.06400 0.07363 0.07964 0.08217 0.09832 0.10820 0.11590 0.12295 0.12367 0.13134 0.13439 0.13992 0.15118 0.15381 0.15949 0.16432 0.16823 0.17570 0.17851 0.18908 0.19200 0.19572 0.19921 0.20484 0.21197 0.21554 0.21895 0.22698 0.22929 0.23411 0.23615 0.24181 0.24647 0.25058 0.25619 0.25852 0.26903 0.27127 0.27587 0.28083 0.28135 0.28954 0.29544 0.30148 0.30509 0.30789 0.31827 0.32121 0.33071 0.33514 0.34169 0.34829 0.36266 0.37554 0.37905 0.40550 0.41135 0.42361 0.43614 0.43942 0.45225 0.46381 0.47190 0.47918 0.48725 0.49950 0.50408 0.50697 0.51761 0.52436 0.53638 0.54719 0.55388 0.56111 0.56523 0.57252 0.58127 0.59064 0.60107 0.60481 0.61519 0.62443 0.63172 0.63790 0.64808 0.65863 0.66895 0.68091 0.68748 0.76850 0.92431 0.93544 0.95562 0.96163 0.96719 0.97883 0.98170 0.98673 0.99401 1.00243 1.01002 1.01588 1.02291 1.03334 1.03890 1.04838 1.05231 1.05966 1.06311 1.06687 1.07772 1.08239 1.09203 1.09746 1.11769 1.12392 1.12833 1.15659 1.19824 1.21774 1.24465 1.25470 1.25675 1.27003 1.27936 1.28147 1.29328 1.31223 1.31783 1.33060 1.33843 1.34335 1.35462 1.36300 1.37597 1.38181 1.39415 1.40337 1.41079 1.41704 1.42160 1.43375 1.45012 1.46032 1.46441 1.48115 1.49447 1.50239 1.51723 1.52527 1.54637 1.55672 1.57176 1.58019 1.58730 1.60412 1.61325 1.61665 1.63654 1.65986 1.66757 1.67716 1.68541 1.70402 1.71598 1.73793 1.75262 1.75687 1.78077 1.80000 1.81227 1.81614 1.83035 1.85630 1.86348 1.96987 1.99937 2.01113 2.01933 2.02960 2.06565 2.06737 2.13530 2.14139 2.15814 2.19223 2.20444 2.21742 2.25333 2.27311 2.28773 2.30582 2.32565 2.33745 2.36481 2.37266 2.39674 2.41909 2.46296 2.46573 2.48029 2.49866 2.53345 2.62000 2.63309 2.64316 2.65439 2.68239 2.68342 2.68628 2.71575 2.73347 2.76075 2.80597 2.81156 2.82784 2.84863 2.95135 3.03541 3.05616 3.06624 3.09956 3.11132 3.11389 3.11703 3.12518 3.13074 3.13710 3.14442 3.14678 3.15028 3.17011 3.18130 3.19130 3.21355 3.27956 3.28770 3.29642 3.30500 3.32160 3.32435 3.33965 3.35394 3.36030 3.49062 3.52677 3.65980 3.67155 3.68404 3.70201 3.71214 3.71876 3.73318 3.78629 3.80670 3.81662 3.83116 3.83563 3.85037 3.86168 3.86759 3.87519 3.89452 3.89637 3.90220 3.91128 3.92319 3.93067 3.93622 3.94260 3.97018 3.97763 4.09575 4.24059 4.25504 4.37037 4.65182 4.70263 4.96959 4.98380 4.99100 4.99644 5.01457 5.02148 5.04048 5.10741 5.18831 5.30800 5.36570 5.38537 5.39945 5.41887 5.42557 5.45677 5.49310 5.56629 5.62442 5.63650 5.64152 5.64446 5.67728 5.70031 5.71769 5.72892 5.76889 6.33500 6.37592 6.41352 6.42598 6.49890 6.54574 6.57420 6.64118 6.68473 14.56765 49.87818 49.88412 49.89461 49.89932 49.91855 49.92755 49.93813 49.95042 49.96696 66.83953 66.84748 66.87153 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.804999 -0.352539 -0.384931 -0.384418 0.304483 0.358027 0.288019 0.489713 0.298444 0.315973 0.349040 0.299339 0.446990 0.261190 0.357053 0.305522 0.355533 0.412790 0.558932 0.475067 0.279092 0.347729 -0.751248 -0.624659 -0.701007 -0.629191 -0.681771 -0.711379 -0.697159 -0.766896 -0.622737 -0.00000 -0.2721 -1.8891 5.6284 5.9432 -73.0142 -92.7683 -72.2426 6.3773 9.1776 -0.3715 6.3275 -13.4266 7.0991 6.3773 9.1776 -0.3715 -1.9234 -29.6542 71.9738 -5.4348 -30.4860 30.9864 -15.6305 -25.7104 4.2326 -11.8619 -1266.4732 -1479.2710 -961.5435 159.6062 173.4649 26.8418 -33.4755 -1.9549 38.7828 -433.7834 -386.2111 -399.5567 29.5051 15.1464 -25.1858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-224 LAMSABHI 14-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF97 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9934746 RMSD=1.907e-09 Dipole=-1.2724378,-1.8829036,0.5503301 Quadrupole=-2.4660426,-3.7024138,6.1684564,5.0606559,-9.327334,1.5502837 PG=C01 [X(B1F3H18O9)] 0 0.8578451235 -1.3084605674 0.5867830195 0 1.2797982646 -2.3199901297 -0.3133414671 0 1.8893795096 -1.0329138602 1.5053991391 0 0.5371982826 -0.1505107055 -0.1413379375 0 -0.2597043657 -2.5665086818 1.7178605216 0 -2.0437351773 1.334584783 1.3793813421 0 1.5910828588 -1.6968849271 -3.5241770665 0 -1.5500192965 2.0892852457 -0.5610720019 0 -1.2771713746 0.4509522366 3.6110528577 0 -2.7166234969 0.6010158007 0.2082836815 0 -0.7847389414 -0.3141842561 2.3365373934 0 1.3969195778 -1.5583730909 -1.9930009889 0 1.4963317722 2.348128705 0.444165395 0 1.8957366211 1.7689214995 -0.9243771815 0 -1.7160322312 -1.4819175792 0.1386925848 0 -3.0802384819 -1.8448264415 -0.5393208363 0 -1.6088151733 -0.417286825 -2.0283760166 0 -0.2805609316 -0.2765399939 -2.8228097501 0 0.0208393852 2.4323762395 -1.0086815895 0 -0.9812001352 1.4629315076 -1.9544133504 0 1.9746133359 0.8978046107 1.9998253981 0 0.6673672648 1.5585672248 2.389636903 0 -0.3789151201 -1.7132424975 1.2882169429 0 -2.502000566 1.4953994976 0.5320346342 0 -0.991156871 0.576965218 2.7010349635 0 1.2894308157 -1.0920665324 -2.8403488691 0 1.4511019403 2.5295302687 -0.5303760508 0 -2.4170013781 -1.1512833709 -0.4702959175 0 -1.1480264774 0.1583239227 -2.6664378964 0 -0.9464569062 2.3103361828 -1.352301913 0 1.562213172 1.7719345162 2.0753590571 Gaussian 16 14-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8578,-1.3085,.5868;1.2798,-2.32,-.3133;1.8894,-1.0329,1.5054;.5372,-.1505,-.1413;-.2597,-2.5665,1.7179;-2.0437,1.3346,1.3794;1.5911,-1.6969,-3.5242;-1.55,2.0893,-.5611;-1.2772,.451,3.6111;-2.7166,.601,.2083;-.7847,-.3142,2.3365;1.3969,-1.5584,-1.993;1.4963,2.3481,.4442;1.8957,1.7689,-.9244;-1.716,-1.4819,.1387;-3.0802,-1.8448,-.5393;-1.6088,-.4173,-2.0284;-.2806,-.2765,-2.8228;.0208,2.4324,-1.0087;-.9812,1.4629,-1.9544;1.9746,.8978,1.9998;.6674,1.5586,2.3896;-.3789,-1.7132,1.2882;-2.502,1.4954,.532;-.9912,.577,2.701;1.2894,-1.0921,-2.8403;1.4511,2.5295,-.5304;-2.417,-1.1513,-.4703;-1.148,.1583,-2.6664;-.9465,2.3103,-1.3523;1.5622,1.7719,2.0754; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #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 9-agua-BF3/ CONF97 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1127.8313232887 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0357312396 0.000000 1.418260 0.000000 1.408490 2.309972 0.000000 1.404928 2.299496 2.306246 0.000000 2.027545 2.560590 2.648701 3.150987 0.000000 4.004131 5.221791 4.592420 3.343548 4.303006 0.000000 4.193865 3.285517 5.081976 3.865947 5.626777 6.815174 0.000000 4.319729 5.245088 5.084082 3.090201 5.341803 2.139787 5.742961 0.000000 4.098785 5.442158 4.081995 4.211191 3.704657 2.519679 7.984459 4.490569 0.000000 4.070158 4.977525 5.056431 3.357735 4.283513 1.537001 6.145563 2.041524 3.697753 0.000000 2.597751 3.912471 2.891068 2.813214 2.394032 2.284657 6.473358 3.841674 1.565986 3.016493 0.000000 2.647328 1.847981 3.571754 2.479890 4.187032 5.619633 1.549640 4.903089 6.526375 5.140997 5.005251 0.000000 3.714653 4.734135 3.565411 2.739699 5.372115 3.799207 5.667350 3.218347 4.617442 4.566950 3.984001 4.605477 0.000000 3.582053 4.179945 3.708657 2.478507 5.515732 4.584255 4.343223 3.479635 5.689861 4.890888 4.707212 3.530108 1.538803 0.000000 2.618342 3.143517 3.881815 2.632130 2.406450 3.095058 4.939619 3.642900 3.998233 2.311847 2.657335 3.773650 5.008178 4.974228 0.000000 4.130896 4.391670 5.434812 4.014342 3.683898 3.855439 5.545493 4.221289 5.074175 2.583268 3.985316 4.715950 6.284355 6.161799 1.566034 0.000000 3.703736 3.860791 5.010382 2.870097 4.524770 3.856296 3.756879 2.905054 5.715504 2.695705 4.443220 3.215240 4.837657 4.275535 2.416841 2.533819 0.000000 3.739806 3.592748 4.900422 2.806226 5.085477 4.833520 2.452009 3.510571 6.551112 3.986481 5.184060 2.268396 4.551852 3.538959 3.504855 3.938533 1.554089 0.000000 4.152101 4.965225 4.671218 2.773124 5.701016 3.342224 5.083717 1.669030 5.191610 3.511209 4.402618 4.334577 2.072424 1.990608 4.433383 5.303909 3.437460 3.274161 0.000000 4.185735 4.702736 5.141962 2.862861 5.499322 3.501377 4.366376 1.630115 5.664461 2.903765 4.648548 3.845156 3.560185 3.071053 3.686897 4.165298 1.983581 2.066584 1.684730 0.000000 2.848064 4.023396 1.994842 2.783830 4.131966 4.089358 6.115073 4.516731 3.656478 5.030448 3.032543 4.723262 2.179970 3.052217 4.769461 6.286558 5.549489 5.451853 3.901699 4.969125 0.000000 3.392110 4.767009 2.998494 3.056751 4.281004 2.901872 6.813546 3.728961 2.549490 4.138430 2.370365 5.427253 2.257310 3.540597 4.471229 5.848626 5.348256 5.606763 3.567928 4.647332 1.515735 0.000000 1.478321 2.384211 2.378061 2.307601 0.962740 3.474074 5.200028 4.387547 3.299420 3.462214 1.794724 3.734162 4.552330 4.711165 1.778426 3.264101 3.767220 4.355953 4.756228 4.578808 3.586509 3.607294 0.000000 4.376436 5.438185 5.159847 3.521247 4.788859 0.976660 6.587630 1.566477 3.474396 0.975090 3.078930 5.559039 4.089197 4.640694 3.104333 3.555175 3.318411 4.396538 3.101041 2.914843 4.748853 3.674176 3.921057 0.000000 3.382854 4.757736 3.509807 3.308198 3.373882 1.851669 7.112779 3.638788 0.962193 3.031769 0.984690 5.683006 3.797115 4.785241 3.366013 4.552938 4.872101 5.634384 4.269506 4.739012 3.064380 1.952233 2.759700 2.798345 0.000000 3.460972 2.809565 4.387364 2.955849 5.034985 5.899556 0.961468 4.835140 7.112590 5.311230 5.630935 0.973136 4.760860 3.496256 4.249645 4.995537 3.084551 1.769256 4.169655 3.531099 5.277911 5.896234 4.496031 5.695867 6.220425 0.000000 4.041061 4.857396 4.126436 2.858180 5.826752 4.157999 5.181218 3.033395 5.377304 4.651314 4.615722 4.342023 0.992312 0.965123 5.154620 6.298263 4.504534 4.015961 1.511247 3.013571 3.055898 3.175450 4.965618 4.221986 4.496572 4.298613 0.000000 3.444814 3.880314 4.739441 3.136408 3.383020 3.120925 5.068393 3.355769 4.530318 1.902839 3.353107 4.126784 5.328818 5.228145 0.985669 0.962107 1.902506 3.296039 4.367556 3.331403 5.439351 5.003582 2.749902 2.831399 3.882939 4.399806 5.339871 0.000000 4.093705 4.192068 5.296141 3.051474 5.237929 4.307498 3.417636 2.884922 6.285634 3.304618 5.038353 3.142820 4.632896 3.859183 3.298754 3.502953 0.975078 0.982881 3.047247 1.495597 5.663190 5.551597 4.442250 3.721726 5.386059 2.744981 4.115926 2.854542 0.000000 4.484556 5.241715 5.233139 3.118242 5.803546 3.101323 5.216701 1.019410 5.310515 2.913879 4.530099 4.568240 3.032481 2.924776 4.146866 4.741238 2.887165 3.049219 1.033746 1.040115 4.665260 4.143874 4.845991 2.575764 4.408641 4.334723 2.543992 3.863062 2.529573 0.000000 3.492968 4.746525 2.880810 3.108086 4.719034 3.698449 6.586983 4.091145 3.487901 4.813051 3.150919 5.260211 1.731223 3.018222 5.008505 6.439710 5.629276 5.619975 3.510459 4.775301 0.969475 0.972134 4.066206 4.356163 2.887754 5.695709 2.715907 5.555152 5.695066 4.281607 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2696,-1.6757,.2436;-.826,-2.5754,.2826;1.3238,-2.2465,-.4958;-.1444,-.4737,-.3543;.9032,-2.1248,2.1164;1.4652,2.0334,1.1632;-3.7015,-1.7914,-1.1;-.1404,2.6083,-.1292;3.4366,.5323,1.6201;.0796,2.0688,1.8274;2.0561,-.1637,1.3707;-2.2165,-1.802,-.6574;1.1871,.761,-2.4058;-.242,.2803,-2.7134;-.4555,-.1424,2.2383;-1.3352,.5303,3.3455;-2.2314,.9457,1.0122;-2.8255,.353,-.2958;-.324,1.9668,-1.659;-1.5896,1.9901,-.5473;2.3295,-.892,-1.5604;2.7556,.3666,-.8311;.7118,-1.3283,1.6107;.6531,2.5729,1.221;2.627,.5929,1.1037;-2.9117,-1.2454,-1.0495;.2987,1.0798,-2.7122;-1.0167,.6412,2.4445;-2.6416,1.2012,.1653;-.7797,2.5265,-.919;2.5991,.0241,-1.7274; 0.4834183 0.4736904 0.4092918 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.10D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 406 406 406 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99347463826 -1012.99347464 1 1.009878243859e+03 -4.657845235353e+03 1.507177924806e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT5673.400S Thu Mar 14 11:24:34 2024 -24.64672 -24.64348 -24.64155 -19.17722 -19.16306 -19.16209 -19.14700 -19.14315 -19.13999 -19.13792 -19.13373 -19.12376 -6.86003 -1.20198 -1.15824 -1.15610 -1.08461 -1.05542 -1.05046 -1.03516 -1.03156 -1.02872 -1.02432 -1.01777 -1.01047 -0.58937 -0.58552 -0.57758 -0.57506 -0.57448 -0.55752 -0.55069 -0.54512 -0.54245 -0.53693 -0.52760 -0.50477 -0.50247 -0.46177 -0.44770 -0.44042 -0.43410 -0.43016 -0.42105 -0.41801 -0.41408 -0.40915 -0.39937 -0.39610 -0.38669 -0.38386 -0.37186 -0.37097 -0.35748 -0.35306 -0.34163 -0.33858 -0.33722 -0.33554 -0.33271 -0.31816 -0.03145 -0.00022 0.00764 0.01449 0.03681 0.05790 0.06400 0.07363 0.07964 0.08217 0.09832 0.10820 0.11590 0.12295 0.12367 0.13134 0.13439 0.13992 0.15118 0.15381 0.15949 0.16432 0.16823 0.17570 0.17851 0.18908 0.19200 0.19572 0.19921 0.20484 0.21197 0.21554 0.21895 0.22698 0.22929 0.23411 0.23615 0.24181 0.24647 0.25058 0.25619 0.25852 0.26903 0.27127 0.27587 0.28083 0.28135 0.28954 0.29544 0.30148 0.30509 0.30789 0.31827 0.32121 0.33071 0.33514 0.34169 0.34829 0.36266 0.37554 0.37905 0.40550 0.41135 0.42361 0.43614 0.43942 0.45225 0.46381 0.47190 0.47918 0.48725 0.49950 0.50408 0.50697 0.51761 0.52436 0.53638 0.54719 0.55388 0.56111 0.56523 0.57252 0.58127 0.59064 0.60107 0.60481 0.61519 0.62443 0.63172 0.63790 0.64808 0.65863 0.66895 0.68091 0.68748 0.76850 0.92431 0.93544 0.95562 0.96163 0.96719 0.97883 0.98170 0.98673 0.99401 1.00243 1.01002 1.01588 1.02291 1.03334 1.03890 1.04838 1.05231 1.05966 1.06311 1.06687 1.07772 1.08239 1.09203 1.09746 1.11769 1.12392 1.12833 1.15659 1.19824 1.21774 1.24465 1.25470 1.25675 1.27003 1.27936 1.28147 1.29328 1.31223 1.31783 1.33060 1.33843 1.34335 1.35462 1.36300 1.37597 1.38181 1.39415 1.40337 1.41079 1.41704 1.42160 1.43375 1.45012 1.46032 1.46441 1.48115 1.49447 1.50239 1.51723 1.52527 1.54637 1.55672 1.57176 1.58019 1.58730 1.60412 1.61325 1.61665 1.63654 1.65986 1.66757 1.67716 1.68541 1.70402 1.71598 1.73793 1.75262 1.75687 1.78077 1.80000 1.81227 1.81614 1.83035 1.85630 1.86348 1.96987 1.99937 2.01113 2.01933 2.02960 2.06565 2.06737 2.13530 2.14139 2.15814 2.19223 2.20444 2.21742 2.25333 2.27311 2.28773 2.30582 2.32565 2.33745 2.36481 2.37266 2.39674 2.41909 2.46296 2.46573 2.48029 2.49866 2.53345 2.62000 2.63309 2.64316 2.65439 2.68239 2.68342 2.68628 2.71575 2.73347 2.76075 2.80597 2.81156 2.82784 2.84863 2.95135 3.03541 3.05616 3.06624 3.09956 3.11132 3.11389 3.11703 3.12518 3.13074 3.13710 3.14442 3.14678 3.15028 3.17011 3.18130 3.19130 3.21355 3.27956 3.28770 3.29642 3.30500 3.32160 3.32435 3.33965 3.35394 3.36030 3.49062 3.52677 3.65980 3.67155 3.68404 3.70201 3.71214 3.71876 3.73318 3.78629 3.80670 3.81662 3.83116 3.83563 3.85037 3.86168 3.86759 3.87519 3.89452 3.89637 3.90220 3.91128 3.92319 3.93067 3.93622 3.94260 3.97018 3.97763 4.09575 4.24059 4.25504 4.37037 4.65182 4.70263 4.96959 4.98380 4.99100 4.99644 5.01457 5.02148 5.04048 5.10741 5.18831 5.30800 5.36570 5.38537 5.39945 5.41887 5.42557 5.45677 5.49310 5.56629 5.62442 5.63650 5.64152 5.64446 5.67728 5.70031 5.71769 5.72892 5.76889 6.33500 6.37592 6.41352 6.42598 6.49890 6.54574 6.57420 6.64118 6.68473 14.56765 49.87818 49.88412 49.89461 49.89932 49.91855 49.92755 49.93813 49.95042 49.96696 66.83953 66.84748 66.87153 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.804999 -0.352539 -0.384931 -0.384418 0.304483 0.358027 0.288019 0.489713 0.298444 0.315973 0.349040 0.299339 0.446990 0.261190 0.357053 0.305522 0.355533 0.412790 0.558932 0.475067 0.279092 0.347729 -0.751248 -0.624659 -0.701007 -0.629191 -0.681771 -0.711379 -0.697159 -0.766896 -0.622737 -0.00000 -0.2721 -1.8891 5.6284 5.9432 -73.0142 -92.7683 -72.2426 6.3773 9.1776 -0.3715 6.3275 -13.4266 7.0991 6.3773 9.1776 -0.3715 -1.9234 -29.6542 71.9738 -5.4348 -30.4860 30.9864 -15.6305 -25.7104 4.2326 -11.8619 -1266.4732 -1479.2710 -961.5435 159.6062 173.4649 26.8418 -33.4755 -1.9549 38.7828 -433.7834 -386.2111 -399.5567 29.5051 15.1464 -25.1858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-224 LAMSABHI 14-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF97 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9934746 RMSD=1.907e-09 Dipole=-1.2724378,-1.8829036,0.5503301 Quadrupole=-2.4660426,-3.7024138,6.1684564,5.0606559,-9.327334,1.5502837 PG=C01 [X(B1F3H18O9)] 0 0.8578451235 -1.3084605674 0.5867830195 0 1.2797982646 -2.3199901297 -0.3133414671 0 1.8893795096 -1.0329138602 1.5053991391 0 0.5371982826 -0.1505107055 -0.1413379375 0 -0.2597043657 -2.5665086818 1.7178605216 0 -2.0437351773 1.334584783 1.3793813421 0 1.5910828588 -1.6968849271 -3.5241770665 0 -1.5500192965 2.0892852457 -0.5610720019 0 -1.2771713746 0.4509522366 3.6110528577 0 -2.7166234969 0.6010158007 0.2082836815 0 -0.7847389414 -0.3141842561 2.3365373934 0 1.3969195778 -1.5583730909 -1.9930009889 0 1.4963317722 2.348128705 0.444165395 0 1.8957366211 1.7689214995 -0.9243771815 0 -1.7160322312 -1.4819175792 0.1386925848 0 -3.0802384819 -1.8448264415 -0.5393208363 0 -1.6088151733 -0.417286825 -2.0283760166 0 -0.2805609316 -0.2765399939 -2.8228097501 0 0.0208393852 2.4323762395 -1.0086815895 0 -0.9812001352 1.4629315076 -1.9544133504 0 1.9746133359 0.8978046107 1.9998253981 0 0.6673672648 1.5585672248 2.389636903 0 -0.3789151201 -1.7132424975 1.2882169429 0 -2.502000566 1.4953994976 0.5320346342 0 -0.991156871 0.576965218 2.7010349635 0 1.2894308157 -1.0920665324 -2.8403488691 0 1.4511019403 2.5295302687 -0.5303760508 0 -2.4170013781 -1.1512833709 -0.4702959175 0 -1.1480264774 0.1583239227 -2.6664378964 0 -0.9464569062 2.3103361828 -1.352301913 0 1.562213172 1.7719345162 2.0753590571 Gaussian 16 14-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8578,-1.3085,.5868;1.2798,-2.32,-.3133;1.8894,-1.0329,1.5054;.5372,-.1505,-.1413;-.2597,-2.5665,1.7179;-2.0437,1.3346,1.3794;1.5911,-1.6969,-3.5242;-1.55,2.0893,-.5611;-1.2772,.451,3.6111;-2.7166,.601,.2083;-.7847,-.3142,2.3365;1.3969,-1.5584,-1.993;1.4963,2.3481,.4442;1.8957,1.7689,-.9244;-1.716,-1.4819,.1387;-3.0802,-1.8448,-.5393;-1.6088,-.4173,-2.0284;-.2806,-.2765,-2.8228;.0208,2.4324,-1.0087;-.9812,1.4629,-1.9544;1.9746,.8978,1.9998;.6674,1.5586,2.3896;-.3789,-1.7132,1.2882;-2.502,1.4954,.532;-.9912,.577,2.701;1.2894,-1.0921,-2.8403;1.4511,2.5295,-.5304;-2.417,-1.1513,-.4703;-1.148,.1583,-2.6664;-.9465,2.3103,-1.3523;1.5622,1.7719,2.0754; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #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 9-agua-BF3/ CONF97 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1127.8313232887 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0357312396 0.000000 1.418260 0.000000 1.408490 2.309972 0.000000 1.404928 2.299496 2.306246 0.000000 2.027545 2.560590 2.648701 3.150987 0.000000 4.004131 5.221791 4.592420 3.343548 4.303006 0.000000 4.193865 3.285517 5.081976 3.865947 5.626777 6.815174 0.000000 4.319729 5.245088 5.084082 3.090201 5.341803 2.139787 5.742961 0.000000 4.098785 5.442158 4.081995 4.211191 3.704657 2.519679 7.984459 4.490569 0.000000 4.070158 4.977525 5.056431 3.357735 4.283513 1.537001 6.145563 2.041524 3.697753 0.000000 2.597751 3.912471 2.891068 2.813214 2.394032 2.284657 6.473358 3.841674 1.565986 3.016493 0.000000 2.647328 1.847981 3.571754 2.479890 4.187032 5.619633 1.549640 4.903089 6.526375 5.140997 5.005251 0.000000 3.714653 4.734135 3.565411 2.739699 5.372115 3.799207 5.667350 3.218347 4.617442 4.566950 3.984001 4.605477 0.000000 3.582053 4.179945 3.708657 2.478507 5.515732 4.584255 4.343223 3.479635 5.689861 4.890888 4.707212 3.530108 1.538803 0.000000 2.618342 3.143517 3.881815 2.632130 2.406450 3.095058 4.939619 3.642900 3.998233 2.311847 2.657335 3.773650 5.008178 4.974228 0.000000 4.130896 4.391670 5.434812 4.014342 3.683898 3.855439 5.545493 4.221289 5.074175 2.583268 3.985316 4.715950 6.284355 6.161799 1.566034 0.000000 3.703736 3.860791 5.010382 2.870097 4.524770 3.856296 3.756879 2.905054 5.715504 2.695705 4.443220 3.215240 4.837657 4.275535 2.416841 2.533819 0.000000 3.739806 3.592748 4.900422 2.806226 5.085477 4.833520 2.452009 3.510571 6.551112 3.986481 5.184060 2.268396 4.551852 3.538959 3.504855 3.938533 1.554089 0.000000 4.152101 4.965225 4.671218 2.773124 5.701016 3.342224 5.083717 1.669030 5.191610 3.511209 4.402618 4.334577 2.072424 1.990608 4.433383 5.303909 3.437460 3.274161 0.000000 4.185735 4.702736 5.141962 2.862861 5.499322 3.501377 4.366376 1.630115 5.664461 2.903765 4.648548 3.845156 3.560185 3.071053 3.686897 4.165298 1.983581 2.066584 1.684730 0.000000 2.848064 4.023396 1.994842 2.783830 4.131966 4.089358 6.115073 4.516731 3.656478 5.030448 3.032543 4.723262 2.179970 3.052217 4.769461 6.286558 5.549489 5.451853 3.901699 4.969125 0.000000 3.392110 4.767009 2.998494 3.056751 4.281004 2.901872 6.813546 3.728961 2.549490 4.138430 2.370365 5.427253 2.257310 3.540597 4.471229 5.848626 5.348256 5.606763 3.567928 4.647332 1.515735 0.000000 1.478321 2.384211 2.378061 2.307601 0.962740 3.474074 5.200028 4.387547 3.299420 3.462214 1.794724 3.734162 4.552330 4.711165 1.778426 3.264101 3.767220 4.355953 4.756228 4.578808 3.586509 3.607294 0.000000 4.376436 5.438185 5.159847 3.521247 4.788859 0.976660 6.587630 1.566477 3.474396 0.975090 3.078930 5.559039 4.089197 4.640694 3.104333 3.555175 3.318411 4.396538 3.101041 2.914843 4.748853 3.674176 3.921057 0.000000 3.382854 4.757736 3.509807 3.308198 3.373882 1.851669 7.112779 3.638788 0.962193 3.031769 0.984690 5.683006 3.797115 4.785241 3.366013 4.552938 4.872101 5.634384 4.269506 4.739012 3.064380 1.952233 2.759700 2.798345 0.000000 3.460972 2.809565 4.387364 2.955849 5.034985 5.899556 0.961468 4.835140 7.112590 5.311230 5.630935 0.973136 4.760860 3.496256 4.249645 4.995537 3.084551 1.769256 4.169655 3.531099 5.277911 5.896234 4.496031 5.695867 6.220425 0.000000 4.041061 4.857396 4.126436 2.858180 5.826752 4.157999 5.181218 3.033395 5.377304 4.651314 4.615722 4.342023 0.992312 0.965123 5.154620 6.298263 4.504534 4.015961 1.511247 3.013571 3.055898 3.175450 4.965618 4.221986 4.496572 4.298613 0.000000 3.444814 3.880314 4.739441 3.136408 3.383020 3.120925 5.068393 3.355769 4.530318 1.902839 3.353107 4.126784 5.328818 5.228145 0.985669 0.962107 1.902506 3.296039 4.367556 3.331403 5.439351 5.003582 2.749902 2.831399 3.882939 4.399806 5.339871 0.000000 4.093705 4.192068 5.296141 3.051474 5.237929 4.307498 3.417636 2.884922 6.285634 3.304618 5.038353 3.142820 4.632896 3.859183 3.298754 3.502953 0.975078 0.982881 3.047247 1.495597 5.663190 5.551597 4.442250 3.721726 5.386059 2.744981 4.115926 2.854542 0.000000 4.484556 5.241715 5.233139 3.118242 5.803546 3.101323 5.216701 1.019410 5.310515 2.913879 4.530099 4.568240 3.032481 2.924776 4.146866 4.741238 2.887165 3.049219 1.033746 1.040115 4.665260 4.143874 4.845991 2.575764 4.408641 4.334723 2.543992 3.863062 2.529573 0.000000 3.492968 4.746525 2.880810 3.108086 4.719034 3.698449 6.586983 4.091145 3.487901 4.813051 3.150919 5.260211 1.731223 3.018222 5.008505 6.439710 5.629276 5.619975 3.510459 4.775301 0.969475 0.972134 4.066206 4.356163 2.887754 5.695709 2.715907 5.555152 5.695066 4.281607 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2696,-1.6757,.2436;-.826,-2.5754,.2826;1.3238,-2.2465,-.4958;-.1444,-.4737,-.3543;.9032,-2.1248,2.1164;1.4652,2.0334,1.1632;-3.7015,-1.7914,-1.1;-.1404,2.6083,-.1292;3.4366,.5323,1.6201;.0796,2.0688,1.8274;2.0561,-.1637,1.3707;-2.2165,-1.802,-.6574;1.1871,.761,-2.4058;-.242,.2803,-2.7134;-.4555,-.1424,2.2383;-1.3352,.5303,3.3455;-2.2314,.9457,1.0122;-2.8255,.353,-.2958;-.324,1.9668,-1.659;-1.5896,1.9901,-.5473;2.3295,-.892,-1.5604;2.7556,.3666,-.8311;.7118,-1.3283,1.6107;.6531,2.5729,1.221;2.627,.5929,1.1037;-2.9117,-1.2454,-1.0495;.2987,1.0798,-2.7122;-1.0167,.6412,2.4445;-2.6416,1.2012,.1653;-.7797,2.5265,-.919;2.5991,.0241,-1.7274; 0.4834183 0.4736904 0.4092918 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 3.31D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 736 736 736 736 736 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00072590422 -1013.04336836971 -0.042642465489 -1013.04358911015 -0.000220740447 -1013.04389958011 -0.000310469954 -1013.04391805678 -0.000018476670 -1013.04391928689 -0.000001230112 -1013.04391938571 -0.000000098817 -1013.04391940248 -0.000000016774 -1013.04391940252 -0.000000000044 -1013.04391940 9 1.009729370622e+03 -4.658128608023e+03 1.507559725949e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT3091S Thu Mar 14 11:31:02 2024 -24.64262 -24.63822 -24.63747 -19.17672 -19.16048 -19.15945 -19.14224 -19.14108 -19.13962 -19.13762 -19.13326 -19.12276 -6.84714 -1.19539 -1.15240 -1.15053 -1.08305 -1.05189 -1.04698 -1.03229 -1.02969 -1.02592 -1.02019 -1.01551 -1.00816 -0.58430 -0.58387 -0.57425 -0.57222 -0.57104 -0.55416 -0.54880 -0.54327 -0.54082 -0.53312 -0.52345 -0.49943 -0.49689 -0.45956 -0.44623 -0.43841 -0.43229 -0.42826 -0.41914 -0.41511 -0.41319 -0.40797 -0.39725 -0.39433 -0.38396 -0.38186 -0.36859 -0.36798 -0.35551 -0.35135 -0.33902 -0.33824 -0.33639 -0.33548 -0.33249 -0.31794 -0.02986 0.00059 0.00742 0.01471 0.03590 0.05688 0.06310 0.07247 0.07897 0.08194 0.09860 0.10782 0.11458 0.12137 0.12248 0.13078 0.13307 0.13657 0.14659 0.15252 0.15750 0.16203 0.16606 0.17377 0.17536 0.18456 0.18766 0.19277 0.19593 0.20055 0.20878 0.21217 0.21483 0.22057 0.22549 0.23053 0.23180 0.23846 0.24317 0.24659 0.25149 0.25460 0.26305 0.26550 0.26571 0.26928 0.27637 0.28241 0.28715 0.29436 0.29735 0.30183 0.30687 0.30954 0.31287 0.32721 0.33127 0.34318 0.35637 0.36239 0.36622 0.38650 0.39381 0.39905 0.40806 0.42063 0.42389 0.43193 0.43869 0.44767 0.46067 0.46638 0.47511 0.48034 0.48896 0.49001 0.49474 0.50429 0.50625 0.50937 0.51467 0.52458 0.53035 0.53956 0.54812 0.55016 0.55643 0.55875 0.57801 0.57913 0.58775 0.59281 0.59740 0.61011 0.61556 0.62198 0.62848 0.63460 0.64027 0.65847 0.66542 0.67587 0.68652 0.69336 0.70105 0.70654 0.72562 0.73034 0.74115 0.75143 0.77190 0.77431 0.79117 0.79638 0.80327 0.81480 0.83113 0.84762 0.85316 0.85807 0.86814 0.87070 0.87566 0.88569 0.88626 0.89816 0.91620 0.92035 0.92203 0.93020 0.93627 0.93942 0.94158 0.95126 0.95416 0.96300 0.97012 0.97631 0.98142 0.98919 0.99788 1.00377 1.00783 1.01617 1.02136 1.02756 1.02941 1.03570 1.04588 1.04838 1.05539 1.06194 1.06905 1.07774 1.08892 1.09365 1.10173 1.10226 1.10781 1.11825 1.12550 1.13490 1.14620 1.15455 1.15505 1.16963 1.17563 1.18244 1.20111 1.20701 1.21643 1.22061 1.23100 1.24707 1.25622 1.26100 1.26817 1.27264 1.27565 1.28270 1.29241 1.30050 1.31581 1.32223 1.32324 1.32592 1.33408 1.34514 1.35059 1.36215 1.37104 1.37574 1.39009 1.39315 1.40537 1.41582 1.42711 1.43567 1.44162 1.45838 1.46784 1.46898 1.47591 1.47815 1.49050 1.49574 1.50547 1.50945 1.52828 1.53784 1.54626 1.55212 1.55883 1.56111 1.57565 1.58023 1.58800 1.60710 1.62326 1.63630 1.64460 1.64943 1.66851 1.67327 1.67777 1.69001 1.70621 1.71263 1.72684 1.73906 1.75949 1.77315 1.78105 1.79032 1.81075 1.81562 1.83968 1.85011 1.85967 1.87355 1.88162 1.93625 1.94323 1.96509 1.97020 1.98694 1.99886 2.02881 2.05361 2.06188 2.07986 2.10554 2.12096 2.12908 2.15449 2.16858 2.18866 2.20452 2.21575 2.24035 2.24806 2.27625 2.29081 2.29912 2.31825 2.35006 2.39398 2.41269 2.54722 2.57647 2.61332 2.66430 2.69525 2.71025 2.71932 2.72816 2.74350 2.75306 2.76130 2.77957 2.79534 2.80943 2.82014 2.83865 2.86963 2.89028 2.91980 2.93522 2.96200 2.98750 3.00524 3.02020 3.03276 3.06132 3.12889 3.14957 3.17427 3.18614 3.19349 3.20740 3.22155 3.24046 3.25769 3.27016 3.28469 3.30047 3.30631 3.32901 3.33620 3.34012 3.35296 3.36886 3.37940 3.38172 3.39022 3.40974 3.42290 3.42687 3.43504 3.44653 3.45990 3.46905 3.47915 3.48911 3.48973 3.49802 3.50256 3.50922 3.51275 3.52758 3.53385 3.53942 3.55791 3.56937 3.59038 3.60694 3.62281 3.63651 3.67352 3.78541 3.79606 3.81018 3.86741 3.87290 3.88409 3.90500 3.92580 3.94012 3.97495 3.98953 4.01295 4.01865 4.05283 4.06877 4.07790 4.08974 4.10349 4.12072 4.14323 4.14852 4.15747 4.17748 4.19525 4.20517 4.21319 4.22838 4.27468 4.27760 4.30809 4.31823 4.33299 4.34245 4.35642 4.38467 4.39148 4.40830 4.45530 4.62757 4.63137 4.63593 4.65048 4.66054 4.66564 4.68151 4.69608 4.69941 4.71075 4.71533 4.72472 4.73861 4.75571 4.77506 4.78202 4.79973 4.80899 4.81380 4.84134 4.84914 4.86375 4.86732 4.88453 4.89872 4.90915 4.93224 4.93851 4.95527 4.96903 4.99378 5.02337 5.03862 5.04402 5.05636 5.06906 5.08025 5.08912 5.12077 5.12656 5.12836 5.14290 5.15244 5.16240 5.17264 5.19120 5.19559 5.20675 5.21616 5.22543 5.23936 5.24566 5.25992 5.27803 5.28519 5.29223 5.29811 5.31423 5.31884 5.33074 5.33804 5.34937 5.35717 5.36066 5.38422 5.39259 5.39370 5.40491 5.42267 5.44304 5.45103 5.45248 5.45798 5.47298 5.47771 5.48511 5.48900 5.51023 5.52030 5.53831 5.54264 5.56243 5.56707 5.57330 5.58267 5.58636 5.60203 5.61052 5.62406 5.62484 5.62925 5.64012 5.65020 5.67025 5.69961 5.70896 5.74056 5.75279 5.76186 5.77011 5.78920 5.80494 5.82432 5.85367 5.86636 5.88495 5.92666 5.94161 5.95149 6.13457 6.45953 6.49054 6.55502 6.58170 6.62280 6.63113 6.65590 6.65930 6.66317 6.68419 6.70105 6.71321 6.72409 6.74678 6.75345 6.77386 6.81862 6.87763 6.88595 6.94161 6.95189 6.95692 6.96566 6.98196 6.99020 7.01598 7.02335 7.02664 7.03157 7.04922 7.06007 7.06506 7.07548 7.08772 7.11215 7.11884 7.15641 7.16812 7.18299 7.26565 7.37391 7.38967 7.39607 7.45095 7.49426 7.68333 8.05075 8.08943 14.34668 14.34770 14.35732 14.37435 14.38166 14.39594 14.39641 14.40179 14.40666 14.41261 14.41667 14.42051 14.42632 14.43084 14.43365 14.44005 14.45200 14.45531 14.46107 14.46491 14.47028 14.47666 14.48735 14.49328 14.50181 14.52282 14.58858 14.65684 14.66262 14.66462 14.66895 14.67622 14.68068 14.68755 14.69588 14.82496 14.87358 14.97295 15.03280 15.04508 15.05519 15.05717 15.06821 15.07859 15.10589 16.04767 19.35934 19.37431 19.38323 19.38988 19.39823 19.42315 19.43863 19.44682 19.48208 19.49431 19.50951 19.53188 19.61212 19.63623 19.69863 49.99917 50.00454 50.01926 50.03066 50.04785 50.06017 50.06874 50.08065 50.16536 67.00302 67.08237 67.09451 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.095750 -0.407020 -0.491323 -0.254605 0.270435 0.365088 0.244783 0.571681 0.268463 0.314523 0.392963 0.315590 0.483626 0.243158 0.412920 0.273918 0.351888 0.440559 0.673055 0.604037 0.283845 0.338357 -0.980914 -0.691932 -0.677532 -0.623561 -0.747626 -0.687818 -0.769553 -0.961628 -0.651127 -0.00000 -0.2980 -1.4319 5.2720 5.4711 -72.4713 -91.2777 -71.6745 5.9888 8.8173 -0.5982 6.0032 -12.8032 6.8000 5.9888 8.8173 -0.5982 -2.1931 -25.8995 67.6934 -5.2566 -27.7233 28.9245 -15.1855 -23.8249 4.0193 -11.6499 -1259.2509 -1458.2783 -955.2904 154.2557 168.7081 24.0102 -33.7599 -5.0304 34.4510 -431.7419 -382.8320 -395.4604 28.9193 15.0341 -24.5617 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-224 LAMSABHI 14-Mar-2024 0 Single Point 9-agua-BF3/ CONF97 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0439194 RMSD=9.480e-09 Dipole=-1.2759221,-1.6662001,0.4786253 Quadrupole=-2.5123572,-3.4070731,5.9194303,4.8720572,-8.8886463,1.3474697 PG=C01 [X(B1F3H18O9)] 0 0.8578451235 -1.3084605674 0.5867830195 0 1.2797982646 -2.3199901297 -0.3133414671 0 1.8893795096 -1.0329138602 1.5053991391 0 0.5371982826 -0.1505107055 -0.1413379375 0 -0.2597043657 -2.5665086818 1.7178605216 0 -2.0437351773 1.334584783 1.3793813421 0 1.5910828588 -1.6968849271 -3.5241770665 0 -1.5500192965 2.0892852457 -0.5610720019 0 -1.2771713746 0.4509522366 3.6110528577 0 -2.7166234969 0.6010158007 0.2082836815 0 -0.7847389414 -0.3141842561 2.3365373934 0 1.3969195778 -1.5583730909 -1.9930009889 0 1.4963317722 2.348128705 0.444165395 0 1.8957366211 1.7689214995 -0.9243771815 0 -1.7160322312 -1.4819175792 0.1386925848 0 -3.0802384819 -1.8448264415 -0.5393208363 0 -1.6088151733 -0.417286825 -2.0283760166 0 -0.2805609316 -0.2765399939 -2.8228097501 0 0.0208393852 2.4323762395 -1.0086815895 0 -0.9812001352 1.4629315076 -1.9544133504 0 1.9746133359 0.8978046107 1.9998253981 0 0.6673672648 1.5585672248 2.389636903 0 -0.3789151201 -1.7132424975 1.2882169429 0 -2.502000566 1.4953994976 0.5320346342 0 -0.991156871 0.576965218 2.7010349635 0 1.2894308157 -1.0920665324 -2.8403488691 0 1.4511019403 2.5295302687 -0.5303760508 0 -2.4170013781 -1.1512833709 -0.4702959175 0 -1.1480264774 0.1583239227 -2.6664378964 0 -0.9464569062 2.3103361828 -1.352301913 0 1.562213172 1.7719345162 2.0753590571