Gaussian 16 GINC-CIBELES2-202 LAMSABHI Optimization acidity/ CONF104 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2833,-1.3736,.1978;.4882,-1.623,-.9605;-1.6402,-1.262,-.1818;-.1671,-2.4968,1.0425;.2002,-.1689,.8245;-.2462,.017,1.6818;3.1829,-1.3263,1.0228;-1.1994,1.8672,-1.1947;1.3067,1.0768,-2.617;-3.0574,1.555,1.2654;-2.349,1.9094,.6943;1.908,2.3644,-1.5094;2.3139,1.7854,-.8379;-3.3282,.7482,.8166;1.0316,2.5551,-1.1408;-.8311,2.2268,-.3593;-.4091,1.4458,.0457;3.218,-2.2485,1.3163;2.2942,-2.4864,1.4272;.9046,.3446,-3.1306;.9096,-.3977,-2.5139;2.7797,.5471,.5056;1.8378,.3152,.6779;3.0507,1.0619,1.2727;-1.7364,.9292,-2.6381;-.816,.7131,-2.9058;-2.0225,.1516,-2.1484;-1.2556,.4352,3.0446;-1.6152,-.4104,3.3262;-1.9643,.8361,2.4977; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228676/Gau-21720.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228676/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF104 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 5 5 6 7 7 8 8 9 9 10 10 10 11 12 12 13 16 18 20 20 22 22 25 25 28 28 2 3 4 5 21 6 17 23 28 18 22 16 25 12 20 11 14 30 16 13 15 22 17 19 21 26 23 24 26 27 29 30 1.4139 1.4134 1.4102 1.4414 2.0228 0.9843 1.8934 1.714 1.7467 0.9683 1.9849 0.9813 1.8031 1.8017 0.9806 0.9764 0.9621 1.7973 1.8748 0.9751 0.9696 1.8856 0.9758 0.9604 0.9651 1.7739 0.9852 0.9628 0.9825 0.9625 0.9611 0.9808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 1 1 6 6 17 11 11 14 9 9 13 8 8 11 7 9 9 21 2 7 7 7 13 13 23 8 8 26 6 6 29 1 1 1 1 1 1 2 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 20 20 20 21 22 22 22 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 21 6 17 23 17 23 23 14 30 30 13 15 15 11 17 17 19 21 26 26 20 13 23 24 23 24 24 26 27 27 29 30 30 108.5301 107.7715 108.6973 107.6287 111.8891 112.1845 129.4879 112.6099 115.2111 121.2911 92.9322 117.0312 91.7962 103.6343 96.0286 98.9503 97.9266 94.1629 103.3653 96.4645 102.8506 88.935 103.647 103.7445 100.1517 94.8134 162.8478 148.8381 85.7867 103.8821 92.4611 106.6208 104.8058 93.0706 95.8296 103.8545 103.5452 94.6073 104.6307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 18 16 12 10 12 5 5 20 10 5 18 16 12 10 12 5 5 20 10 6 7 8 9 11 13 17 23 26 30 6 7 8 9 11 13 17 23 26 30 28 22 25 20 16 22 16 22 25 28 28 22 25 20 16 22 16 22 25 28 11 1 1 1 1 3 9 9 1 1 11 1 1 1 1 3 9 9 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.2283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.1248 169.9217 173.4283 167.875 169.7815 182.8892 175.6763 173.2244 171.846 176.8579 175.5796 182.1368 177.3775 181.3382 182.2443 173.5855 183.8577 174.6762 174.3741 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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 6 23 23 1 1 1 6 6 6 17 17 17 1 1 17 17 23 23 14 14 30 30 11 11 14 14 13 13 15 15 9 9 9 15 15 15 11 11 17 17 19 19 19 9 26 9 9 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 20 20 20 20 20 20 2 2 2 5 5 5 5 5 5 5 5 5 21 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 28 28 28 28 28 28 16 16 16 16 28 28 28 28 20 20 20 20 22 22 22 22 22 22 25 25 25 25 22 22 22 21 21 25 25 25 25 21 21 21 6 17 23 6 17 23 6 17 23 20 8 11 8 11 8 11 7 13 24 7 13 24 7 13 24 29 30 29 30 29 30 8 17 8 17 6 29 6 29 21 26 21 26 7 23 24 7 23 24 26 27 26 27 13 23 24 2 2 8 27 8 27 69.5107 -174.2039 -52.3959 -174.9977 80.0913 -28.9769 65.1644 -39.7466 -148.8148 -55.9203 -160.8313 90.1005 -11.9051 -14.2708 81.4508 -130.1384 -34.4168 112.5509 -151.7275 -49.4056 99.6023 -152.3905 95.6667 -115.3254 -7.3183 -169.9259 -20.918 87.0891 24.772 -80.6621 141.3119 35.8778 -127.4863 127.0796 32.7746 -69.6478 131.9227 29.5003 -37.9529 -141.6438 66.2798 -37.4111 19.2456 115.548 -84.5045 11.7979 12.5856 -67.698 -172.9227 107.4266 27.143 -78.0817 -151.4198 -47.4683 -61.7592 42.1923 -78.8759 3.5055 106.9647 71.3868 -30.3075 -20.7599 -116.3328 83.6047 -11.9683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 401 A 388 A 604 401 1066.4767366498 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.21D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 41 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00064 0.00216 0.00302 0.00346 0.00396 0.00409 0.00605 0.00687 0.00774 0.00892 0.00922 0.01042 0.01128 0.01186 0.01306 0.01501 0.01632 0.01718 0.02183 0.02310 0.02684 0.02808 0.03343 0.03513 0.04001 0.04140 0.04372 0.04608 0.04784 0.04981 0.05321 0.05476 0.05600 0.05665 0.05822 0.05899 0.05983 0.06170 0.06261 0.06393 0.06642 0.06739 0.07121 0.07267 0.07500 0.07792 0.07905 0.07979 0.08466 0.08486 0.09098 0.09171 0.09869 0.09946 0.11446 0.12303 0.14461 0.15902 0.17097 0.18595 0.20910 0.31195 0.35823 0.37155 0.37791 0.44379 0.45491 0.48541 0.48584 0.49569 0.49806 0.50465 0.51062 0.51422 0.51663 0.53562 0.53856 0.54223 0.54876 0.54992 0.55127 0.55319 0.55728 -4.05781288e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.69526 2.70524 2.70258 2.70928 3.51654 1.86069 3.35264 3.27412 3.34197 1.84085 3.71792 1.85001 3.58689 3.49084 1.85421 1.85958 1.82405 3.39011 3.39936 1.84741 1.84770 3.61596 1.86202 1.83128 1.83538 3.51879 1.86586 1.82457 1.85315 1.83445 1.82381 1.86002 1.88233 1.87746 1.90785 1.87757 1.96136 1.95404 2.25703 1.97011 2.05453 2.02363 1.69414 2.04975 1.62023 1.83339 1.72633 1.92756 1.74091 1.59607 1.80538 1.89476 1.78528 1.63539 1.80827 1.80135 1.78955 1.56661 2.89490 2.57977 1.45429 1.84690 1.57766 1.85511 1.83875 1.58240 1.60870 1.80715 1.90633 1.71566 1.83761 2.97668 2.96185 2.78518 2.97749 3.00584 2.94366 3.16734 3.03548 2.93711 3.03197 3.18436 3.06006 3.22796 3.10539 3.26797 3.23013 3.09789 3.25084 3.07550 3.00380 1.08976 3.11032 -1.04750 -3.01333 1.31731 -0.57678 1.18062 -0.77192 -2.66601 -0.93482 -2.88736 1.50173 0.24387 0.04460 1.95587 -2.04878 -0.13751 2.17120 -2.20073 -0.85380 1.74815 -2.66647 1.55176 -2.12948 -0.26091 -2.98363 -0.38168 1.48688 -0.02927 -1.92458 2.09998 0.20467 -2.54907 1.83880 -0.08361 -1.88628 1.88373 0.08106 -0.12244 -2.07368 1.78051 -0.17074 0.36263 1.95175 -1.44298 0.14614 0.04181 -1.20976 -3.04080 1.65089 0.39932 -1.43171 -2.96625 -1.15591 -1.33465 0.47568 -1.04811 0.24841 2.04731 0.97136 -0.82323 -0.19765 -1.79830 1.59577 -0.00488 0.00001 0.00000 0.00000 -0.00002 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 0.00001 -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 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 -0.00000 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 -0.00001 -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 0.00020 -0.00005 -0.00007 -0.00016 0.00055 0.00009 0.00101 0.00022 -0.00072 -0.00007 0.00268 0.00003 0.00004 -0.00005 -0.00002 0.00006 0.00002 -0.00014 -0.00065 -0.00007 -0.00009 0.00074 -0.00009 0.00000 0.00005 -0.00034 -0.00003 -0.00001 -0.00001 0.00005 0.00000 -0.00000 -0.00004 -0.00006 0.00007 0.00002 0.00006 -0.00005 -0.00193 -0.00035 -0.00000 0.00120 -0.00008 -0.00103 0.00012 0.00020 -0.00038 0.00267 -0.00061 -0.00060 0.00011 0.00200 0.00013 0.00086 0.00019 0.00002 0.00027 0.00159 0.00135 0.00100 -0.00111 -0.00060 -0.00034 -0.00028 0.00008 -0.00095 0.00124 -0.00018 -0.00026 0.00044 -0.00002 -0.00010 0.00074 -0.00008 -0.00026 0.00024 0.00078 0.00084 0.00028 -0.00014 0.00031 -0.00097 -0.00058 -0.00014 0.00113 0.00069 -0.00096 -0.00028 -0.00028 0.00014 0.00012 0.00335 0.00332 0.00326 0.00107 0.00143 0.00041 0.00104 0.00140 0.00038 0.00101 0.00137 0.00035 -0.01695 -0.00184 0.00032 -0.00120 0.00096 -0.00017 0.00199 -0.00016 0.00123 0.00081 -0.00041 0.00098 0.00056 -0.00065 0.00074 0.00032 -0.00135 -0.00135 -0.00167 -0.00167 -0.00159 -0.00159 -0.00425 -0.00495 -0.00131 -0.00200 0.00271 0.00275 0.00353 0.00358 -0.00163 0.00008 -0.00168 0.00002 -0.00128 0.00124 0.00115 -0.00186 0.00065 0.00056 0.00033 0.00014 0.00128 0.00109 0.00212 -0.00081 -0.00086 0.01396 0.01330 -0.00132 -0.00248 -0.00104 -0.00220 -0.00020 0.00002 0.00005 0.00015 -0.00037 -0.00008 -0.00084 -0.00045 0.00061 0.00009 -0.00330 -0.00001 -0.00010 0.00002 0.00002 -0.00005 -0.00002 -0.00004 0.00066 0.00008 0.00007 -0.00100 0.00008 -0.00000 -0.00004 0.00016 0.00006 0.00001 0.00001 -0.00004 -0.00000 0.00001 0.00006 0.00006 -0.00008 -0.00001 -0.00008 0.00005 0.00200 0.00035 0.00005 -0.00126 0.00002 0.00106 -0.00007 -0.00020 0.00038 -0.00272 0.00082 0.00066 -0.00009 -0.00178 -0.00012 -0.00089 -0.00019 -0.00003 -0.00027 -0.00182 -0.00156 -0.00130 0.00135 0.00079 0.00038 0.00037 -0.00005 0.00109 -0.00125 0.00016 0.00023 -0.00037 0.00003 0.00010 -0.00078 0.00012 0.00040 -0.00022 -0.00066 -0.00089 -0.00039 0.00020 -0.00032 0.00084 0.00052 -0.00018 -0.00116 -0.00058 0.00111 0.00021 0.00037 -0.00021 -0.00009 -0.00404 -0.00399 -0.00394 -0.00116 -0.00148 -0.00052 -0.00114 -0.00146 -0.00050 -0.00111 -0.00142 -0.00046 0.02041 0.00170 -0.00024 0.00107 -0.00087 0.00000 -0.00194 0.00025 -0.00151 -0.00099 0.00047 -0.00129 -0.00077 0.00069 -0.00107 -0.00054 0.00118 0.00115 0.00150 0.00148 0.00146 0.00144 0.00408 0.00475 0.00109 0.00176 -0.00239 -0.00243 -0.00321 -0.00325 0.00156 -0.00037 0.00158 -0.00034 0.00201 -0.00116 -0.00112 0.00268 -0.00048 -0.00044 -0.00025 -0.00009 -0.00121 -0.00106 -0.00265 0.00085 0.00097 -0.01680 -0.01609 0.00162 0.00278 0.00129 0.00246 -0.00000 -0.00003 -0.00001 -0.00000 0.00018 0.00000 0.00017 -0.00023 -0.00010 0.00002 -0.00062 0.00001 -0.00007 -0.00003 0.00000 0.00001 0.00000 -0.00018 0.00000 0.00001 -0.00002 -0.00025 -0.00001 -0.00000 0.00001 -0.00018 0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00003 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00009 0.00000 0.00004 -0.00006 -0.00005 0.00004 0.00005 0.00000 0.00001 -0.00006 0.00021 0.00005 0.00002 0.00021 0.00001 -0.00003 -0.00000 -0.00001 0.00000 -0.00022 -0.00020 -0.00030 0.00023 0.00019 0.00004 0.00009 0.00003 0.00014 -0.00001 -0.00002 -0.00003 0.00007 0.00001 -0.00000 -0.00004 0.00004 0.00014 0.00002 0.00012 -0.00005 -0.00011 0.00006 -0.00000 -0.00013 -0.00006 -0.00033 -0.00003 0.00010 0.00015 -0.00007 0.00008 -0.00007 0.00004 -0.00069 -0.00067 -0.00068 -0.00009 -0.00005 -0.00010 -0.00010 -0.00006 -0.00012 -0.00010 -0.00005 -0.00011 0.00345 -0.00014 0.00007 -0.00013 0.00009 -0.00017 0.00005 0.00009 -0.00028 -0.00018 0.00006 -0.00031 -0.00021 0.00005 -0.00032 -0.00022 -0.00017 -0.00020 -0.00017 -0.00020 -0.00012 -0.00015 -0.00017 -0.00019 -0.00022 -0.00024 0.00032 0.00033 0.00032 0.00032 -0.00008 -0.00029 -0.00011 -0.00032 0.00073 0.00008 0.00003 0.00082 0.00017 0.00012 0.00008 0.00004 0.00006 0.00003 -0.00054 0.00004 0.00011 -0.00284 -0.00279 0.00030 0.00030 0.00025 0.00026 2.69526 2.70522 2.70257 2.70928 3.51672 1.86069 3.35282 3.27388 3.34186 1.84087 3.71730 1.85002 3.58682 3.49081 1.85421 1.85959 1.82405 3.38994 3.39936 1.84743 1.84768 3.61571 1.86201 1.83128 1.83538 3.51861 1.86588 1.82457 1.85315 1.83446 1.82381 1.86003 1.88236 1.87745 1.90784 1.87758 1.96134 1.95404 2.25712 1.97011 2.05458 2.02357 1.69408 2.04978 1.62029 1.83339 1.72634 1.92750 1.74112 1.59612 1.80539 1.89497 1.78529 1.63536 1.80826 1.80134 1.78955 1.56640 2.89470 2.57947 1.45452 1.84709 1.57770 1.85520 1.83878 1.58254 1.60868 1.80714 1.90630 1.71573 1.83763 2.97668 2.96181 2.78523 2.97763 3.00587 2.94378 3.16730 3.03537 2.93718 3.03197 3.18424 3.05999 3.22763 3.10536 3.26807 3.23028 3.09782 3.25093 3.07543 3.00383 1.08907 3.10965 -1.04817 -3.01342 1.31727 -0.57689 1.18052 -0.77198 -2.66613 -0.93492 -2.88742 1.50161 0.24732 0.04446 1.95594 -2.04890 -0.13743 2.17103 -2.20068 -0.85371 1.74787 -2.66665 1.55182 -2.12979 -0.26113 -2.98358 -0.38201 1.48666 -0.02944 -1.92478 2.09981 0.20448 -2.54920 1.83865 -0.08378 -1.88647 1.88351 0.08082 -0.12211 -2.07336 1.78083 -0.17042 0.36255 1.95146 -1.44309 0.14582 0.04253 -1.20969 -3.04077 1.65171 0.39949 -1.43160 -2.96617 -1.15587 -1.33459 0.47571 -1.04865 0.24845 2.04742 0.96852 -0.82602 -0.19735 -1.79800 1.59602 -0.00462 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.000919 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.021426e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 5 5 6 7 7 8 8 9 9 10 10 10 11 12 12 13 16 18 20 20 22 22 25 25 28 28 2 3 4 5 21 6 17 23 28 18 22 16 25 12 20 11 14 30 16 13 15 22 17 19 21 26 23 24 26 27 29 30 1.4263 1.4316 1.4301 1.4337 1.8609 0.9846 1.7741 1.7326 1.7685 0.9741 1.9674 0.979 1.8981 1.8473 0.9812 0.984 0.9652 1.794 1.7989 0.9776 0.9778 1.9135 0.9853 0.9691 0.9712 1.8621 0.9874 0.9655 0.9806 0.9707 0.9651 0.9843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 1 1 6 6 17 11 11 14 9 9 13 8 8 11 7 9 9 21 2 7 7 7 13 13 23 8 8 26 6 6 29 1 1 1 1 1 1 2 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 20 20 20 21 22 22 22 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 21 6 17 23 17 23 23 14 30 30 13 15 15 11 17 17 19 21 26 26 20 13 23 24 23 24 24 26 27 27 29 30 30 107.8497 107.5704 109.3116 107.577 112.3775 111.9584 129.3184 112.8789 117.7161 115.9455 97.067 117.4419 92.8324 105.0456 98.9117 110.4411 99.7466 91.4479 103.4405 108.5616 102.289 93.7009 103.606 103.2098 102.5335 89.7604 165.8655 147.8101 83.3247 105.8195 90.393 106.2899 105.3528 90.6648 92.1716 103.5423 109.2248 98.3 105.2875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 18 16 12 10 12 5 5 20 10 5 18 16 12 10 12 5 5 20 6 7 8 9 11 13 17 23 26 30 6 7 8 9 11 13 17 23 26 28 22 25 20 16 22 16 22 25 28 28 22 25 20 16 22 16 22 25 11 1 1 1 1 3 9 9 1 1 11 1 1 1 1 3 9 9 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.7016 159.5793 170.5976 172.222 168.6596 181.4755 173.9202 168.2841 173.7193 182.4506 175.3283 184.9484 177.9257 187.2406 185.0726 177.4961 186.2596 176.2131 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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 6 23 23 1 1 1 6 6 6 17 17 17 1 1 17 17 23 23 14 14 30 30 11 11 14 14 13 13 15 15 9 9 9 15 15 15 11 11 17 17 19 19 19 9 26 9 9 21 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 20 20 20 20 20 2 2 2 5 5 5 5 5 5 5 5 5 21 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 28 28 28 28 28 28 16 16 16 16 28 28 28 28 20 20 20 20 22 22 22 22 22 22 25 25 25 25 22 22 22 21 21 25 25 25 21 21 21 6 17 23 6 17 23 6 17 23 20 8 11 8 11 8 11 7 13 24 7 13 24 7 13 24 29 30 29 30 29 30 8 17 8 17 6 29 6 29 21 26 21 26 7 23 24 7 23 24 26 27 26 27 13 23 24 2 2 8 27 8 62.4385 178.2081 -60.0173 -172.6512 75.4765 -33.0472 67.6448 -44.2275 -152.7512 -53.5614 -165.4337 86.0426 13.9727 2.5556 112.0629 -117.3862 -7.879 124.4004 -126.0923 -48.9191 100.1613 -152.7777 88.9094 -122.0102 -14.9492 -170.9492 -21.8688 85.1922 -1.6773 -110.2703 120.3199 11.7269 -146.0512 105.3558 -4.7905 -108.0759 107.9297 4.6443 -7.015 -118.8133 102.0156 -9.7827 20.7769 111.827 -82.6769 8.3731 2.3953 -69.3142 -174.2249 94.589 22.8794 -82.0312 -169.9535 -66.2289 -76.47 27.2546 -60.0522 14.2327 117.3022 55.6549 -47.1675 -11.3246 -103.0351 91.4311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0332502789 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2833,-1.3736,.1978;.4882,-1.623,-.9605;-1.6402,-1.262,-.1818;-.1671,-2.4968,1.0425;.2002,-.1689,.8245;-.2463,.017,1.6818;3.1829,-1.3263,1.0228;-1.1994,1.8672,-1.1947;1.3067,1.0768,-2.617;-3.0574,1.555,1.2654;-2.349,1.9094,.6943;1.908,2.3644,-1.5094;2.3139,1.7854,-.838;-3.3282,.7482,.8166;1.0316,2.5551,-1.1408;-.8311,2.2268,-.3593;-.4091,1.4458,.0457;3.218,-2.2485,1.3163;2.2942,-2.4864,1.4272;.9046,.3446,-3.1306;.9096,-.3977,-2.5139;2.7797,.5471,.5056;1.8378,.3152,.6779;3.0507,1.0619,1.2727;-1.7363,.9292,-2.6381;-.816,.7131,-2.9058;-2.0225,.1516,-2.1484;-1.2556,.4352,3.0446;-1.6152,-.4104,3.3262;-1.9643,.8361,2.4977; 0.000000 1.413933 0.000000 1.413414 2.295034 0.000000 1.410238 2.281488 2.278994 0.000000 1.441416 2.320251 2.365267 2.366757 0.000000 2.034062 3.195461 2.655551 2.595097 0.984288 0.000000 3.563332 3.358968 4.971667 3.548620 3.205513 3.741355 0.000000 3.644301 3.883865 3.318480 5.011557 3.190922 3.550483 5.858365 0.000000 4.056587 3.271546 4.481641 5.323104 3.823667 4.691967 4.748021 2.987989 0.000000 4.172750 5.256042 3.469621 4.982056 3.711875 3.231258 6.877605 3.098704 5.860649 0.000000 3.910475 4.823558 3.365688 4.929217 3.291663 2.996305 6.417167 2.211817 5.002285 0.976443 0.000000 4.657157 4.268092 5.244381 5.869438 3.844705 4.509407 4.653973 3.162598 1.801724 5.745390 4.815170 0.000000 4.218731 3.868533 5.035142 5.294278 3.324322 4.003824 3.728369 3.532311 2.163721 5.773010 4.909818 0.975141 0.000000 3.762492 4.831797 2.808395 4.535865 3.645645 3.283519 6.836688 3.135211 5.777576 0.962127 1.523823 5.953169 5.970486 0.000000 4.353744 4.217104 4.756946 5.632534 3.460325 4.005175 4.937038 2.335278 2.107148 4.848687 3.900451 0.969648 1.525863 5.109231 0.000000 3.684171 4.113765 3.585784 4.971794 2.864357 3.064500 5.535990 0.981258 3.315110 2.836758 1.874836 2.973948 3.211706 3.131195 2.046535 0.000000 2.826274 3.351898 2.983231 4.073888 1.893434 2.178207 4.641291 1.529998 3.189076 2.917707 2.097408 2.937872 2.882849 3.098738 2.171148 0.975766 0.000000 3.778363 3.609285 5.178821 3.405264 3.697811 4.155413 0.968343 6.538941 5.493804 7.338240 6.976195 5.565959 4.661617 7.216866 5.821652 6.263500 5.330858 0.000000 3.064884 3.115824 4.423559 2.491224 3.180990 3.575717 1.516208 6.167131 5.479745 6.708072 6.435821 5.683608 4.835257 6.515131 5.796967 5.930710 4.967725 0.960393 0.000000 3.929514 2.958677 4.213377 5.161069 4.049980 4.958859 5.023258 3.239200 0.980625 6.040436 5.259719 2.777534 3.052598 5.801700 2.976832 3.772950 3.609302 5.643628 5.542458 0.000000 3.119078 2.022826 3.561968 4.267739 3.420600 4.371699 4.305603 3.364226 1.530569 5.816664 5.121979 3.104059 3.089820 5.510438 3.258717 3.815826 3.418941 4.839867 4.670328 0.965052 0.000000 3.628480 3.479882 4.825068 4.270529 2.696006 3.289519 1.984861 4.524084 3.493016 5.972014 5.309991 2.850105 1.885646 6.119155 3.130259 4.075276 3.344811 2.943527 3.207301 4.096186 3.675203 0.000000 2.753505 2.874460 3.914523 3.472812 1.713986 2.332385 2.150113 3.890996 3.423230 5.083782 4.480105 2.998070 2.164686 5.185973 2.995709 3.442816 2.593509 2.980820 2.935785 3.921226 3.399598 0.985217 0.000000 4.266486 4.331573 5.433337 4.803340 3.137107 3.482675 2.404942 4.979987 4.262863 6.127934 5.496369 3.277622 2.349751 6.402877 3.482998 4.369113 3.690946 3.314910 3.631315 4.950703 4.588390 0.962828 1.543536 0.000000 3.931410 3.778423 3.293001 5.267511 4.116463 4.659759 6.533603 1.803147 3.046700 4.168221 3.527206 4.076128 4.514205 3.808112 3.542166 2.774143 3.038277 7.090858 6.666177 2.749319 2.962647 5.515744 4.913950 6.182860 0.000000 3.777584 3.307947 3.464187 5.129697 3.965549 4.674907 5.965256 2.099161 2.172934 4.809509 4.091713 3.478046 3.901564 4.490949 3.149874 2.962407 3.068168 6.547555 6.219740 1.773924 2.089361 4.959271 4.477015 5.703786 0.982517 0.000000 3.294720 3.296029 2.451881 4.542918 3.725705 4.224106 6.271871 2.128448 3.487039 3.833357 3.358218 4.555627 4.815719 3.294248 4.014937 2.987746 3.015312 6.725119 6.194958 3.093508 3.005456 5.501026 4.787107 6.186282 0.962495 1.531218 0.000000 3.510170 4.828885 3.665772 3.713491 2.722703 1.746684 5.185604 4.475024 6.247486 2.768716 2.982059 5.871056 5.444132 3.059002 5.219456 3.869971 3.275860 5.495680 4.873646 6.542717 6.023189 4.768958 3.896772 4.698562 5.724314 5.973055 5.256937 0.000000 3.533931 4.926564 3.609948 3.415476 3.100430 2.181981 5.400581 5.079335 6.787626 3.192111 3.584267 6.595182 6.131904 3.251881 5.979488 4.599241 3.957547 5.547857 4.816568 6.972049 6.362547 5.309288 4.411778 5.306191 6.114068 6.382694 5.518389 0.961123 0.000000 3.605236 4.901141 3.418542 4.056558 2.914544 2.070789 5.774461 3.909286 6.076007 1.797277 2.133604 5.778192 5.507339 2.166552 5.016889 3.373547 2.966944 6.145450 5.506281 6.336349 5.907434 5.153426 4.247222 5.167371 5.141667 5.525505 4.696575 0.980831 1.536885 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5171,-.8514,-1.0572;1.0563,.3461,-1.5811;-.7344,-1.0865,-1.6707;1.3773,-1.9071,-1.4235;.3978,-.7176,.373;.1006,-1.5494,.8074;3.5085,-.0102,.6866;-2.2367,1.0825,.342;-.0337,3.052,-.1002;-3.1145,-1.8637,.7313;-2.8327,-.9566,.9577;-.0052,2.8711,1.6922;.7697,2.2825,1.7557;-2.9967,-1.9064,-.2226;-.7553,2.2571,1.7129;-1.9599,.6855,1.1957;-1.1169,.2496,.9691;4.0862,-.5737,.1512;3.4741,-1.1527,-.3097;-.0765,3.033,-1.0797;.4445,2.256,-1.3169;2.0776,.9255,1.6947;1.4595,.2903,1.2644;2.1781,.5993,2.595;-2.4646,1.6955,-1.3383;-1.6448,2.2363,-1.3087;-2.1897,.8839,-1.7766;-.6839,-2.9568,1.4817;-.4743,-3.6537,.8539;-1.5886,-2.6673,1.2376; 0.4583663 0.4274019 0.3334816 -24.63336 -24.62887 -24.62854 -19.12535 -19.12349 -19.12314 -19.11989 -19.11806 -19.11796 -19.11649 -19.11533 -19.09877 -6.83627 -1.18815 -1.14387 -1.14006 -1.02564 -1.02105 -1.01705 -1.00977 -1.00845 -1.00529 -1.00189 -0.99471 -0.98084 -0.56276 -0.53719 -0.53439 -0.52923 -0.52678 -0.52656 -0.52435 -0.52256 -0.51987 -0.51198 -0.49026 -0.48573 -0.43024 -0.41546 -0.41264 -0.41137 -0.40925 -0.40701 -0.40136 -0.40081 -0.39958 -0.39610 -0.39274 -0.37497 -0.37348 -0.35817 -0.34550 -0.32511 -0.32313 -0.32135 -0.32095 -0.31795 -0.31708 -0.31602 -0.31373 -0.30354 -0.00515 0.02014 0.02393 0.02969 0.06890 0.07175 0.07393 0.08045 0.08940 0.11446 0.11972 0.12301 0.12549 0.13345 0.13650 0.13966 0.14715 0.15387 0.15835 0.15956 0.16749 0.17543 0.17625 0.18224 0.18664 0.19288 0.20021 0.20239 0.20357 0.21022 0.21763 0.22285 0.22490 0.23403 0.24024 0.24406 0.25140 0.25258 0.25975 0.26661 0.26873 0.27001 0.27494 0.28094 0.28266 0.28575 0.29022 0.29531 0.30254 0.30582 0.31334 0.32940 0.33160 0.33552 0.34398 0.35686 0.35985 0.38129 0.39404 0.39982 0.41617 0.41744 0.43034 0.44516 0.45011 0.46310 0.47603 0.48651 0.49991 0.50645 0.51733 0.52168 0.53536 0.54161 0.54434 0.55461 0.55981 0.56503 0.57088 0.58205 0.59251 0.59810 0.61033 0.62740 0.63037 0.63692 0.65176 0.65897 0.67395 0.68064 0.70736 0.72031 0.76585 0.79344 0.94559 0.96146 0.96847 0.97065 0.97862 0.98421 0.99183 1.00024 1.01082 1.01261 1.01756 1.02214 1.03175 1.03982 1.04553 1.05290 1.06293 1.07201 1.07427 1.07998 1.09490 1.10278 1.11104 1.12422 1.13377 1.14696 1.15623 1.18849 1.21737 1.24580 1.27005 1.28238 1.29028 1.30052 1.30749 1.31255 1.31929 1.33718 1.34342 1.34613 1.35582 1.36515 1.37624 1.38003 1.38669 1.39066 1.40000 1.40565 1.41685 1.42346 1.42411 1.44495 1.45106 1.45763 1.45960 1.47254 1.48729 1.49926 1.50449 1.51788 1.52806 1.53562 1.55118 1.56778 1.57433 1.58329 1.59252 1.60647 1.61782 1.63042 1.65442 1.66429 1.68530 1.69817 1.70090 1.72353 1.75324 1.76300 1.76764 1.78043 1.78702 1.79338 1.83702 1.87918 1.99871 2.02644 2.03678 2.04883 2.06719 2.10767 2.14407 2.18010 2.19456 2.22433 2.22874 2.25932 2.29460 2.30537 2.31950 2.35040 2.37174 2.39312 2.41968 2.43741 2.46865 2.47485 2.50854 2.53834 2.62704 2.64987 2.66814 2.67121 2.70696 2.71445 2.73092 2.73603 2.74259 2.76234 2.76937 2.78215 2.79525 2.82383 2.85881 2.89115 3.09065 3.09277 3.09485 3.10419 3.11639 3.11989 3.12558 3.13589 3.13635 3.14205 3.14914 3.15424 3.15746 3.16071 3.17197 3.18419 3.21079 3.22410 3.25901 3.32274 3.32494 3.34097 3.34931 3.35579 3.36208 3.38027 3.40620 3.56414 3.67774 3.68853 3.71452 3.73152 3.73899 3.75058 3.79041 3.79909 3.81856 3.82449 3.82742 3.85169 3.85479 3.86247 3.89611 3.91079 3.91814 3.91906 3.92702 3.93447 3.93674 3.94215 3.95538 3.96653 3.97855 4.01002 4.12356 4.24400 4.27159 4.40028 4.66693 4.68492 4.94993 5.02865 5.03716 5.03920 5.05440 5.06327 5.11540 5.16314 5.20735 5.34128 5.36807 5.38212 5.38887 5.41084 5.43472 5.45314 5.47112 5.49284 5.66794 5.68357 5.68944 5.69318 5.70948 5.71499 5.72513 5.74400 5.79026 6.34296 6.36430 6.36968 6.43012 6.44522 6.47630 6.48124 6.61366 6.64358 14.60644 49.88755 49.90132 49.90799 49.91886 49.92498 49.92911 49.94864 49.97666 50.00833 66.84893 66.86893 66.87679 1-A. -2.9138 -4.5192 2.5987 5.9722 -132.8671 -114.1973 -98.5706 5.9841 12.0185 3.5330 -17.6554 1.0144 16.6411 5.9841 12.0185 3.5330 -78.3177 -117.2590 8.3870 10.6233 8.1305 -7.4111 24.7452 -0.9841 -16.6775 -22.3410 -2870.6796 -1945.3513 -899.9026 59.5550 45.7746 14.8788 44.9723 75.5538 16.7078 -695.7223 -485.1149 -605.7086 84.5969 15.3661 15.5035 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0423,-1.4708,-.0145;.8594,-1.5276,-1.118;-1.3728,-1.5954,-.5281;.2112,-2.612,.8094;.1553,-.2417,.6966;-.359,-.1975,1.535;3.0783,-1.2245,1.1315;-1.329,1.686,-1.2276;1.2932,1.1268,-2.6657;-2.6743,2.2388,1.6771;-2.11,2.2352,.871;1.7624,2.4216,-1.4347;2.2152,1.8636,-.7719;-3.5551,1.9941,1.3675;.8448,2.4718,-1.1007;-.8858,2.0493,-.4339;-.4849,1.2445,-.0308;3.0651,-2.1589,1.4066;2.1427,-2.4234,1.2711;.9656,.3674,-3.1938;1.019,-.3757,-2.5708;2.7199,.6378,.608;1.7772,.3671,.7217;2.9273,1.1739,1.3838;-1.7948,.4427,-2.5841;-.8749,.4514,-2.9238;-1.7982,-.2974,-1.9561;-1.3644,.1551,2.9466;-1.9709,-.5805,3.0966;-1.9154,.8698,2.5536; 0.000000 1.426272 0.000000 1.431553 2.309826 0.000000 1.430142 2.304578 2.308936 0.000000 1.433690 2.332851 2.380660 2.373644 0.000000 2.030429 3.208205 2.690443 2.584843 0.984636 0.000000 3.333525 3.174205 4.764856 3.201418 3.114338 3.610117 0.000000 3.618394 3.889557 3.355459 4.999435 3.101887 3.481479 5.784572 0.000000 3.944648 3.103094 4.368886 5.217804 3.804279 4.704250 4.809798 3.042538 0.000000 4.852832 5.872468 4.610693 5.710437 3.888561 3.363962 6.736835 3.248492 5.986476 0.000000 4.335205 5.189650 4.144273 5.374680 3.361115 3.070033 6.241508 2.305532 5.031748 0.984048 0.000000 4.519418 4.063499 5.175703 5.725313 3.770681 4.492135 4.648791 3.184484 1.847270 5.422236 4.510639 0.000000 4.097367 3.668507 4.989768 5.152390 3.291158 4.024516 3.728834 3.577843 2.231497 5.481414 4.641618 0.977610 0.000000 5.123952 6.169948 4.608741 5.975975 4.383614 3.878940 7.376843 3.432910 6.365949 0.965246 1.546993 6.025854 6.155581 0.000000 4.184655 3.999496 4.667781 5.467625 3.326949 3.939726 4.861496 2.315008 2.111801 4.489368 3.560068 0.977761 1.534957 5.067505 0.000000 3.643945 4.038294 3.678311 4.947362 2.758674 3.033506 5.374226 0.978981 3.252695 2.773279 1.798862 2.855341 3.124896 3.220792 1.902127 0.000000 2.751188 3.267085 3.016771 4.007841 1.774143 2.132353 4.488135 1.529683 3.180956 2.949408 2.106091 2.899450 2.867604 3.455921 2.102175 0.985341 0.000000 3.485557 3.411345 4.873920 2.950694 3.556230 3.948189 0.974137 6.405532 5.524432 7.235583 6.810065 5.545381 4.652806 7.815127 5.714884 6.058525 5.123633 0.000000 2.708252 2.856068 4.034997 1.994860 3.006651 3.359055 1.527149 5.931610 5.368804 6.716033 6.320520 5.562400 4.749464 7.210359 5.592259 5.664266 4.696048 0.969071 0.000000 3.808352 2.812728 4.053039 5.046984 4.020322 4.943294 5.070131 3.296999 0.981206 6.362176 5.428688 2.819450 3.108954 6.624867 2.970601 3.724724 3.588631 5.652818 5.395361 0.000000 2.976669 1.860875 3.373576 4.132705 3.382269 4.334596 4.320654 3.401219 1.530235 6.206543 5.334183 3.109434 3.111468 6.484512 3.209391 3.751696 3.367288 4.815181 4.496197 0.971239 0.000000 3.530440 3.336129 4.798785 4.110406 2.712672 3.322200 1.967438 4.567531 3.604469 5.727450 5.094013 2.876007 1.913483 6.464725 3.130381 4.009856 3.323697 2.928927 3.184979 4.195817 3.745032 0.000000 2.689033 2.795914 3.916147 3.366770 1.732587 2.354518 2.096209 3.897218 3.505206 4.922589 4.315383 2.978479 2.159221 5.612309 2.936053 3.355110 2.540320 2.916935 2.867504 3.998826 3.459425 0.987371 0.000000 4.215283 4.222964 5.460348 4.694667 3.187507 3.564219 2.416346 5.019833 4.367119 5.709508 5.173428 3.295142 2.372781 6.534197 3.492054 4.313986 3.694516 3.335692 3.683592 5.045172 4.656391 0.965519 1.553041 0.000000 3.651813 3.616120 2.925669 4.987102 3.877398 4.408948 6.350769 1.898098 3.163830 4.707208 3.905138 4.229716 4.624140 4.595743 3.644879 2.833846 2.979635 6.805335 6.211373 2.827901 2.930413 5.532647 4.867605 6.211072 0.000000 3.584990 3.191389 3.190124 4.949808 3.827365 4.535241 5.906057 2.146539 2.285396 5.253696 4.371251 3.613079 4.021602 5.289505 3.219187 2.958533 3.025013 6.410090 5.913315 1.862065 2.096537 5.042907 4.508951 5.790879 0.980643 0.000000 2.868712 3.046060 1.976073 4.128253 3.294801 3.777424 5.845732 2.164433 3.476853 4.516646 3.808367 4.510302 4.709509 4.402695 3.922490 2.942187 2.794462 6.198709 5.519502 3.100448 2.884559 5.278494 4.516173 5.970774 0.970749 1.532919 0.000000 3.627589 4.929305 3.890762 3.834955 2.743990 1.768494 4.993567 4.446197 6.285296 2.769317 3.031671 5.840293 5.436876 3.267208 5.160223 3.904423 3.290116 5.229400 4.664361 6.571065 6.033576 4.731118 3.855454 4.679635 5.554893 5.898211 4.942560 0.000000 3.767005 5.164322 3.811290 3.757564 3.224172 2.276629 5.456230 4.924154 6.839058 3.233905 3.591805 6.594072 6.201757 3.482529 5.904351 4.534004 3.913930 5.541487 4.863169 7.006468 6.410948 5.447985 4.537154 5.477553 5.774797 6.205703 5.063478 0.965118 0.000000 3.947385 5.189232 3.983552 4.437045 2.995300 2.144515 5.598756 3.912486 6.132104 1.793971 2.175690 5.642760 5.395270 2.315069 4.851713 3.372909 2.977549 5.940889 5.381340 6.448712 6.035045 5.032452 4.152588 4.991322 5.156866 5.591044 4.659735 0.984282 1.549579 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7891,-.5558,-1.1083;1.4811,.6912,-1.1271;-.1971,-.5261,-2.1456;1.7328,-1.5783,-1.4388;.2116,-.7581,.1882;-.1812,-1.6544,.2967;3.1283,-.5868,1.2665;-2.2323,1.1361,-.059;.1031,3.0408,.3593;-3.4999,-1.7155,.8436;-3.0918,-.8208,.8055;-.2798,2.47,2.0739;.4505,1.8331,2.2033;-4.0507,-1.7735,.0531;-1.0141,1.9112,1.7506;-2.0761,.6637,.7842;-1.2447,.1693,.5966;3.7106,-1.1289,.7043;3.1473,-1.3627,-.0488;.2952,3.1849,-.5921;.8262,2.4077,-.8315;1.6678,.3568,2.187;1.1034,-.11,1.5248;1.5314,-.1159,3.0177;-1.8843,1.8372,-1.7881;-1.185,2.4201,-1.4236;-1.3994,1.0395,-2.0544;-1.1245,-3.1186,.6033;-1.1353,-3.6624,-.1939;-2.0169,-2.7059,.6482; 0.4552306 0.4161338 0.3452777 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.32D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 -1.14639171e+00 -1.77800331e+00 1.02240923e+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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.003006439 0.007205758 0.002943636 0.005203414 0.000339061 -0.009174989 -0.009497830 0.001534706 -0.003899872 0.001846258 -0.007908685 0.007426487 0.001521588 0.003544684 0.000220118 0.000197136 -0.001375305 -0.001707654 -0.000177846 0.006020510 -0.002067081 -0.000561530 0.000518799 -0.001122491 0.001490783 0.001815886 0.000755892 -0.001041139 0.002047274 0.003275531 0.003023855 0.001659581 -0.002557495 0.001334975 0.001119319 -0.002665036 0.002105762 -0.002178348 0.002505245 -0.002021783 -0.003543563 -0.001762059 -0.004203651 0.001004203 0.001431195 -0.000007183 0.002539161 0.000298764 0.001873219 -0.003838316 0.001970976 0.004737480 -0.002972214 0.000918081 -0.006134714 -0.001920324 0.000336408 -0.000394765 0.000517707 -0.003407698 -0.000301698 -0.004291245 0.003583245 0.002541216 -0.000757414 -0.002094392 -0.003948412 -0.001862340 0.000035944 0.001534714 0.001595439 0.001969135 -0.001263295 0.002929903 -0.001401281 0.001762456 -0.000117544 -0.001261051 -0.001813839 -0.003813667 0.002709218 0.002149722 0.002612723 0.001632778 -0.001281252 -0.003900973 0.002008298 -0.001680081 0.001475222 -0.000899853 0.009497830 0.003066582 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59402191428 -1012.59402889778 -0.000006983492 -1012.59402891452 -0.000000016746 -1012.59402897493 -0.000000060405 -1012.59402897655 -0.000000001624 -1012.59402897657 -0.000000000023 -1012.59402897659 -0.000000000021 -1012.59402898 7 1.009309152907e+03 -4.554659007215e+03 1.463727959411e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT34034.400S Tue Aug 1 12:31:34 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.030223 -0.493766 -0.472713 -0.453536 -1.036464 0.492917 0.372946 0.418594 0.406873 -0.651856 0.375063 -0.754822 0.400732 0.297000 0.357225 -0.822986 0.391914 -0.688616 0.309161 -0.742172 0.320631 -0.758033 0.423633 0.312537 -0.732541 0.407141 0.312669 -0.750751 0.320330 0.408666 -1.00000 -24.64092 -24.63828 -24.63822 -19.12449 -19.12339 -19.12308 -19.11830 -19.11700 -19.11484 -19.11433 -19.11240 -19.10807 -6.84926 -1.19245 -1.14998 -1.14730 -1.02371 -1.01646 -1.01446 -1.00684 -1.00401 -1.00246 -0.99795 -0.99354 -0.98632 -0.57143 -0.54047 -0.53683 -0.52905 -0.52734 -0.52548 -0.52216 -0.52025 -0.51768 -0.50854 -0.49446 -0.48874 -0.43612 -0.42014 -0.41844 -0.41347 -0.41166 -0.40725 -0.40371 -0.39963 -0.39608 -0.39439 -0.38940 -0.37897 -0.37591 -0.36560 -0.35190 -0.32489 -0.32300 -0.32197 -0.31841 -0.31782 -0.31515 -0.31344 -0.31152 -0.31035 -0.00325 0.02320 0.02660 0.02911 0.06566 0.07402 0.07557 0.08153 0.09473 0.11311 0.11845 0.12528 0.12869 0.13479 0.13908 0.14037 0.14488 0.15431 0.15811 0.16418 0.16941 0.17698 0.18216 0.18613 0.18858 0.19312 0.19892 0.20216 0.20753 0.20885 0.21776 0.22312 0.22874 0.23132 0.24018 0.24371 0.25167 0.25744 0.25797 0.26437 0.26537 0.27124 0.27542 0.27769 0.28104 0.28169 0.28668 0.29243 0.29931 0.30717 0.31038 0.31732 0.32557 0.33700 0.33930 0.34127 0.35598 0.36425 0.37700 0.38328 0.39019 0.42232 0.42600 0.43810 0.44692 0.46223 0.48074 0.48365 0.49447 0.50601 0.51089 0.52106 0.52373 0.53715 0.54510 0.54885 0.55679 0.56084 0.57436 0.58033 0.58762 0.59769 0.60126 0.62001 0.63618 0.64879 0.65796 0.66157 0.66611 0.67272 0.70871 0.71681 0.77501 0.79459 0.93910 0.94852 0.96966 0.97108 0.97971 0.98365 0.99860 1.00175 1.00971 1.01964 1.02229 1.02473 1.03693 1.04564 1.04986 1.05589 1.06521 1.06805 1.09155 1.09491 1.09864 1.10185 1.11463 1.12155 1.12928 1.15754 1.17799 1.18532 1.22540 1.23753 1.25718 1.27845 1.28932 1.29932 1.30751 1.31533 1.31976 1.32482 1.33428 1.33987 1.34937 1.36363 1.36567 1.37293 1.37394 1.38704 1.39651 1.39871 1.40797 1.41223 1.42559 1.43522 1.44171 1.45282 1.45587 1.46863 1.47510 1.48975 1.50316 1.51384 1.51637 1.53767 1.54254 1.55864 1.57683 1.58017 1.60191 1.60967 1.62186 1.63509 1.64492 1.65736 1.66429 1.67846 1.69320 1.72397 1.74295 1.75524 1.76810 1.77795 1.78456 1.78834 1.84506 1.89158 1.98068 2.03113 2.04094 2.04915 2.10303 2.15115 2.16493 2.20604 2.21110 2.24410 2.25648 2.28082 2.28878 2.30732 2.32997 2.34011 2.36497 2.37840 2.39649 2.42088 2.45170 2.48421 2.54001 2.57205 2.60054 2.62495 2.63023 2.64538 2.68632 2.69676 2.71710 2.73124 2.73873 2.74893 2.77720 2.78468 2.80293 2.82230 2.84078 2.89427 3.07631 3.09106 3.09730 3.10333 3.10654 3.11292 3.11422 3.13140 3.13531 3.13819 3.14380 3.14776 3.15346 3.15644 3.16795 3.17315 3.20263 3.22107 3.24577 3.30701 3.32248 3.33082 3.34572 3.35086 3.36986 3.38400 3.39974 3.56092 3.66962 3.68705 3.70235 3.71950 3.73227 3.75331 3.78502 3.79251 3.80925 3.81146 3.82193 3.84222 3.85849 3.86381 3.88448 3.89675 3.90928 3.91924 3.92289 3.93105 3.93742 3.94484 3.94761 3.96136 3.97103 3.99722 4.10429 4.21558 4.24212 4.37774 4.65675 4.67094 4.95625 5.00787 5.02803 5.04203 5.04898 5.05864 5.11272 5.18037 5.20766 5.33804 5.36442 5.38136 5.38779 5.41531 5.43238 5.44501 5.46207 5.49848 5.65110 5.66257 5.67548 5.68527 5.69561 5.71020 5.71773 5.73815 5.76206 6.33495 6.36055 6.40022 6.42895 6.44549 6.47054 6.50784 6.63718 6.66522 14.57017 49.88791 49.89373 49.90233 49.91134 49.91953 49.92783 49.94036 49.97184 50.00026 66.83934 66.86102 66.87668 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.972670 -0.489459 -0.448457 -0.443230 -0.959598 0.495536 0.365018 0.393468 0.385540 -0.720511 0.413552 -0.757232 0.391053 0.307661 0.367271 -0.834951 0.419394 -0.700102 0.310031 -0.724314 0.312688 -0.751231 0.411401 0.317228 -0.732155 0.379871 0.325049 -0.749123 0.318265 0.424667 -1.00000 -2.62951702e+00 -2.10664429e+00 5.16753414e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6836 -5.3546 1.3135 8.6641 -121.2746 -116.2456 -100.8740 13.4227 7.7158 5.3296 -8.4765 -3.4475 11.9241 13.4227 7.7158 5.3296 -125.7976 -100.7901 27.3834 -15.8364 11.2751 -40.1281 29.0083 -24.9224 -33.9728 -26.9059 -2363.5013 -1932.8913 -1003.1419 203.0620 9.9039 49.1888 110.3664 42.4132 -47.8053 -654.8989 -565.4569 -580.8620 117.3463 32.2022 25.0075 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.594029 1.613E-9 8.025E-6 9.4144558,-5.2924628,-4.121993,9.6966155,-3.7758936,5.9614015 C01 [X(B1F3H17O9)] -2.4005865 1.3522229 2.0069932 -0.000008926 0.000017495 0.000025519 0.000003670 0.000002679 -0.000002377 -0.000006345 0.000002836 0.000004854 -0.000003367 -0.000003779 -0.000006961 0.000005505 -0.000002786 -0.000034698 0.000000965 -0.000008367 0.000006081 0.000002142 -0.000001719 -0.000015034 0.000004850 0.000011098 -0.000001505 -0.000003352 0.000003748 -0.000002789 0.000004687 0.000002679 0.000007077 0.000009710 0.000001774 0.000006457 0.000001081 -0.000012631 0.000003578 0.000003984 -0.000002418 -0.000000843 0.000000096 0.000004311 0.000008640 0.000006546 0.000002104 -0.000006403 -0.000007836 -0.000011147 0.000007209 0.000002000 0.000005550 0.000006171 -0.000003433 -0.000005779 -0.000007898 -0.000002005 -0.000007843 -0.000002650 -0.000015285 0.000015616 0.000006509 0.000001093 -0.000013981 -0.000013923 -0.000002484 0.000000259 0.000012858 -0.000002576 -0.000008083 -0.000000514 0.000006674 -0.000006996 -0.000006722 -0.000006105 0.000012329 -0.000001426 -0.000002266 0.000002883 -0.000000613 -0.000002665 -0.000001575 0.000004252 -0.000003104 0.000000927 -0.000002517 0.000007697 -0.000001710 0.000001267 0.000009050 0.000002526 0.000006404 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0423,-1.4708,-.0145;.8594,-1.5276,-1.118;-1.3728,-1.5954,-.5281;.2112,-2.612,.8094;.1553,-.2417,.6966;-.359,-.1975,1.535;3.0783,-1.2245,1.1315;-1.329,1.686,-1.2276;1.2932,1.1268,-2.6657;-2.6743,2.2388,1.6771;-2.11,2.2352,.871;1.7624,2.4216,-1.4347;2.2152,1.8636,-.7719;-3.5551,1.9941,1.3675;.8448,2.4718,-1.1007;-.8858,2.0493,-.4339;-.4849,1.2445,-.0308;3.0651,-2.1589,1.4066;2.1427,-2.4234,1.2711;.9656,.3674,-3.1938;1.019,-.3757,-2.5708;2.7199,.6378,.608;1.7772,.3671,.7217;2.9273,1.1739,1.3838;-1.7948,.4427,-2.5841;-.8749,.4514,-2.9238;-1.7982,-.2974,-1.9561;-1.3644,.1551,2.9466;-1.9709,-.5805,3.0966;-1.9154,.8698,2.5536; Gaussian 16 GINC-CIBELES2-202 LAMSABHI Optimization acidity/ CONF104 water EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0423,-1.4708,-.0145;.8594,-1.5276,-1.118;-1.3728,-1.5954,-.5281;.2112,-2.612,.8094;.1553,-.2417,.6966;-.359,-.1975,1.535;3.0783,-1.2245,1.1315;-1.329,1.686,-1.2276;1.2932,1.1268,-2.6657;-2.6743,2.2388,1.6771;-2.11,2.2352,.871;1.7624,2.4216,-1.4347;2.2152,1.8636,-.7719;-3.5551,1.9941,1.3675;.8448,2.4718,-1.1007;-.8858,2.0493,-.4339;-.4849,1.2445,-.0308;3.0651,-2.1589,1.4066;2.1427,-2.4234,1.2711;.9656,.3674,-3.1938;1.019,-.3757,-2.5708;2.7199,.6378,.608;1.7772,.3671,.7217;2.9273,1.1739,1.3838;-1.7948,.4427,-2.5841;-.8749,.4514,-2.9238;-1.7982,-.2974,-1.9561;-1.3644,.1551,2.9466;-1.9709,-.5805,3.0966;-1.9154,.8698,2.5536; Optimization acidity/ CONF104 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/water/CONF104/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 5 5 6 7 7 8 8 9 9 10 10 10 11 12 12 13 16 18 20 20 22 22 25 25 28 28 2 3 4 5 21 6 17 23 28 18 22 16 25 12 20 11 14 30 16 13 15 22 17 19 21 26 23 24 26 27 29 30 1.4263 1.4316 1.4301 1.4337 1.8609 0.9846 1.7741 1.7326 1.7685 0.9741 1.9674 0.979 1.8981 1.8473 0.9812 0.984 0.9652 1.794 1.7989 0.9776 0.9778 1.9135 0.9853 0.9691 0.9712 1.8621 0.9874 0.9655 0.9806 0.9707 0.9651 0.9843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 1 1 6 6 17 11 11 14 9 9 13 8 8 11 7 9 9 21 2 7 7 7 13 13 23 8 8 26 6 6 29 1 1 1 1 1 1 2 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 20 20 20 21 22 22 22 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 21 6 17 23 17 23 23 14 30 30 13 15 15 11 17 17 19 21 26 26 20 13 23 24 23 24 24 26 27 27 29 30 30 107.8497 107.5704 109.3116 107.577 112.3775 111.9584 129.3184 112.8789 117.7161 115.9455 97.067 117.4419 92.8324 105.0456 98.9117 110.4411 99.7466 91.4479 103.4405 108.5616 102.289 93.7009 103.606 103.2098 102.5335 89.7604 165.8655 147.8101 83.3247 105.8195 90.393 106.2899 105.3528 90.6648 92.1716 103.5423 109.2248 98.3 105.2875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 18 16 12 10 12 5 5 20 10 5 18 16 12 10 12 5 5 20 10 6 7 8 9 11 13 17 23 26 30 6 7 8 9 11 13 17 23 26 30 28 22 25 20 16 22 16 22 25 28 28 22 25 20 16 22 16 22 25 28 11 1 1 1 1 3 9 9 1 1 11 1 1 1 1 3 9 9 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.551 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.7016 159.5793 170.5976 172.222 168.6596 181.4755 173.9202 168.2841 173.7193 182.4506 175.3283 184.9484 177.9257 187.2406 185.0726 177.4961 186.2596 176.2131 172.1049 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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 6 23 23 1 1 1 6 6 6 17 17 17 1 1 17 17 23 23 14 14 30 30 11 11 14 14 13 13 15 15 9 9 9 15 15 15 11 11 17 17 19 19 19 9 26 9 9 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 20 20 20 20 20 20 2 2 2 5 5 5 5 5 5 5 5 5 21 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 28 28 28 28 28 28 16 16 16 16 28 28 28 28 20 20 20 20 22 22 22 22 22 22 25 25 25 25 22 22 22 21 21 25 25 25 25 21 21 21 6 17 23 6 17 23 6 17 23 20 8 11 8 11 8 11 7 13 24 7 13 24 7 13 24 29 30 29 30 29 30 8 17 8 17 6 29 6 29 21 26 21 26 7 23 24 7 23 24 26 27 26 27 13 23 24 2 2 8 27 8 27 62.4385 178.2081 -60.0173 -172.6512 75.4765 -33.0472 67.6448 -44.2275 -152.7512 -53.5614 -165.4337 86.0426 13.9727 2.5556 112.0629 -117.3862 -7.879 124.4004 -126.0923 -48.9191 100.1613 -152.7777 88.9094 -122.0102 -14.9492 -170.9492 -21.8688 85.1922 -1.6773 -110.2703 120.3199 11.7269 -146.0512 105.3558 -4.7905 -108.0759 107.9297 4.6443 -7.015 -118.8133 102.0156 -9.7827 20.7769 111.827 -82.6769 8.3731 2.3953 -69.3142 -174.2249 94.589 22.8794 -82.0312 -169.9535 -66.2289 -76.47 27.2546 -60.0522 14.2327 117.3022 55.6549 -47.1675 -11.3246 -103.0351 91.4311 -0.2794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00050 0.00108 0.00151 0.00175 0.00206 0.00239 0.00273 0.00283 0.00339 0.00391 0.00464 0.00520 0.00549 0.00567 0.00595 0.00663 0.00700 0.00707 0.00768 0.00864 0.00878 0.00926 0.00978 0.01053 0.01064 0.01156 0.01176 0.01226 0.01297 0.01355 0.01415 0.01469 0.01547 0.01617 0.01653 0.01796 0.01853 0.01926 0.01943 0.01983 0.02124 0.02267 0.02514 0.02619 0.03043 0.03696 0.04363 0.05025 0.05223 0.05418 0.05698 0.06184 0.06666 0.06879 0.07184 0.07279 0.08475 0.11955 0.13808 0.15291 0.16474 0.21680 0.22714 0.28317 0.28843 0.37622 0.39155 0.42929 0.43699 0.44946 0.45118 0.45559 0.45935 0.46036 0.46709 0.47241 0.49226 0.49782 0.49827 0.50553 0.52549 0.52707 0.52725 Angle between quadratic step and forces= 70.22 degrees. 1 2 3 0.00099544 0.00000331 0.00000000 0.00000824 0.00000105 0.00000105 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.69526 2.70524 2.70258 2.70928 3.51654 1.86069 3.35264 3.27412 3.34197 1.84085 3.71792 1.85001 3.58689 3.49084 1.85421 1.85958 1.82405 3.39011 3.39936 1.84741 1.84770 3.61596 1.86202 1.83128 1.83538 3.51879 1.86586 1.82457 1.85315 1.83445 1.82381 1.86002 1.88233 1.87746 1.90785 1.87757 1.96136 1.95404 2.25703 1.97011 2.05453 2.02363 1.69414 2.04975 1.62023 1.83339 1.72633 1.92756 1.74091 1.59607 1.80538 1.89476 1.78528 1.63539 1.80827 1.80135 1.78955 1.56661 2.89490 2.57977 1.45429 1.84690 1.57766 1.85511 1.83875 1.58240 1.60870 1.80715 1.90633 1.71566 1.83761 2.97668 2.96185 2.78518 2.97749 3.00584 2.94366 3.16734 3.03548 2.93711 3.03197 3.18436 3.06006 3.22796 3.10539 3.26797 3.23013 3.09789 3.25084 3.07550 3.00380 1.08976 3.11032 -1.04750 -3.01333 1.31731 -0.57678 1.18062 -0.77192 -2.66601 -0.93482 -2.88736 1.50173 0.24387 0.04460 1.95587 -2.04878 -0.13751 2.17120 -2.20073 -0.85380 1.74815 -2.66647 1.55176 -2.12948 -0.26091 -2.98363 -0.38168 1.48688 -0.02927 -1.92458 2.09998 0.20467 -2.54907 1.83880 -0.08361 -1.88628 1.88373 0.08106 -0.12244 -2.07368 1.78051 -0.17074 0.36263 1.95175 -1.44298 0.14614 0.04181 -1.20976 -3.04080 1.65089 0.39932 -1.43171 -2.96625 -1.15591 -1.33465 0.47568 -1.04811 0.24841 2.04731 0.97136 -0.82323 -0.19765 -1.79830 1.59577 -0.00488 0.00001 0.00000 0.00000 -0.00002 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 0.00001 -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 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 -0.00000 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 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00005 0.00141 0.00003 -0.00027 -0.00055 -0.00018 0.00004 -0.00115 -0.00001 0.00025 -0.00074 0.00004 0.00000 0.00001 -0.00001 0.00009 0.00002 -0.00005 -0.00051 -0.00001 -0.00000 -0.00002 -0.00075 0.00004 -0.00001 0.00004 0.00001 -0.00000 -0.00001 0.00004 -0.00002 0.00001 -0.00002 -0.00006 0.00005 0.00099 -0.00012 0.00005 0.00024 0.00008 -0.00081 0.00071 0.00003 -0.00004 0.00005 0.00154 0.00023 0.00008 0.00061 0.00007 -0.00007 0.00002 -0.00003 0.00018 0.00056 -0.00274 -0.00227 0.00057 0.00115 -0.00025 0.00105 0.00012 0.00011 0.00005 -0.00002 -0.00027 0.00013 0.00005 -0.00009 0.00001 -0.00012 0.00060 0.00003 0.00030 -0.00015 -0.00055 0.00026 -0.00008 -0.00011 -0.00014 -0.00036 -0.00030 0.00008 0.00008 0.00011 -0.00016 0.00019 0.00003 -0.00133 -0.00134 -0.00129 -0.00005 -0.00010 -0.00124 -0.00008 -0.00012 -0.00127 -0.00004 -0.00009 -0.00123 0.00624 -0.00019 0.00046 -0.00016 0.00049 0.00054 0.00119 0.00162 -0.00073 0.00016 0.00086 -0.00149 -0.00060 0.00119 -0.00117 -0.00028 -0.00065 -0.00068 -0.00062 -0.00064 0.00016 0.00014 -0.00046 -0.00058 -0.00039 -0.00050 0.00073 0.00098 0.00077 0.00102 -0.00181 -0.00114 -0.00196 -0.00129 0.00269 0.00070 0.00061 0.00313 0.00113 0.00105 -0.00001 -0.00004 -0.00009 -0.00012 -0.00280 -0.00106 -0.00092 -0.00463 -0.00495 0.00145 0.00137 0.00154 0.00147 -0.00000 0.00002 0.00002 -0.00005 0.00142 0.00003 -0.00027 -0.00055 -0.00018 0.00004 -0.00115 -0.00001 0.00025 -0.00074 0.00004 0.00000 0.00001 -0.00001 0.00009 0.00001 -0.00005 -0.00051 -0.00000 -0.00000 -0.00002 -0.00075 0.00004 -0.00001 0.00004 0.00001 -0.00000 -0.00001 0.00004 -0.00002 0.00001 -0.00002 -0.00005 0.00004 0.00099 -0.00012 0.00005 0.00024 0.00008 -0.00081 0.00071 0.00003 -0.00004 0.00005 0.00154 0.00023 0.00008 0.00061 0.00007 -0.00007 0.00002 -0.00002 0.00018 0.00055 -0.00274 -0.00227 0.00057 0.00115 -0.00025 0.00105 0.00012 0.00011 0.00005 -0.00002 -0.00027 0.00013 0.00005 -0.00009 0.00001 -0.00011 0.00060 0.00003 0.00030 -0.00015 -0.00055 0.00026 -0.00008 -0.00011 -0.00014 -0.00036 -0.00030 0.00008 0.00008 0.00012 -0.00016 0.00019 0.00003 -0.00133 -0.00135 -0.00130 -0.00005 -0.00010 -0.00124 -0.00008 -0.00012 -0.00127 -0.00004 -0.00009 -0.00123 0.00624 -0.00019 0.00046 -0.00016 0.00049 0.00054 0.00119 0.00162 -0.00073 0.00016 0.00086 -0.00149 -0.00060 0.00119 -0.00117 -0.00028 -0.00065 -0.00068 -0.00062 -0.00064 0.00016 0.00014 -0.00046 -0.00058 -0.00039 -0.00050 0.00073 0.00098 0.00077 0.00102 -0.00181 -0.00114 -0.00196 -0.00130 0.00269 0.00070 0.00061 0.00312 0.00113 0.00105 -0.00001 -0.00004 -0.00009 -0.00012 -0.00280 -0.00106 -0.00092 -0.00463 -0.00495 0.00145 0.00137 0.00154 0.00147 2.69526 2.70526 2.70260 2.70923 3.51796 1.86072 3.35237 3.27357 3.34179 1.84089 3.71677 1.84999 3.58714 3.49009 1.85425 1.85958 1.82406 3.39011 3.39945 1.84743 1.84765 3.61545 1.86202 1.83128 1.83536 3.51805 1.86590 1.82456 1.85318 1.83446 1.82380 1.86002 1.88237 1.87744 1.90786 1.87755 1.96130 1.95409 2.25802 1.96999 2.05458 2.02387 1.69422 2.04894 1.62094 1.83343 1.72630 1.92761 1.74245 1.59629 1.80546 1.89537 1.78536 1.63532 1.80829 1.80133 1.78973 1.56717 2.89216 2.57751 1.45486 1.84805 1.57741 1.85616 1.83887 1.58251 1.60875 1.80714 1.90606 1.71579 1.83766 2.97658 2.96186 2.78507 2.97809 3.00587 2.94396 3.16719 3.03493 2.93737 3.03190 3.18426 3.05992 3.22760 3.10509 3.26805 3.23020 3.09801 3.25069 3.07569 3.00383 1.08843 3.10897 -1.04880 -3.01339 1.31721 -0.57803 1.18055 -0.77204 -2.66728 -0.93486 -2.88745 1.50049 0.25011 0.04441 1.95632 -2.04893 -0.13702 2.17174 -2.19954 -0.85218 1.74741 -2.66631 1.55262 -2.13097 -0.26152 -2.98244 -0.38285 1.48661 -0.02993 -1.92526 2.09936 0.20403 -2.54891 1.83894 -0.08407 -1.88686 1.88334 0.08055 -0.12171 -2.07270 1.78127 -0.16972 0.36082 1.95060 -1.44494 0.14484 0.04449 -1.20907 -3.04019 1.65401 0.40046 -1.43067 -2.96626 -1.15595 -1.33474 0.47557 -1.05091 0.24735 2.04639 0.96673 -0.82818 -0.19620 -1.79693 1.59732 -0.00341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.004364 0.000996 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.087656e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1069.0504614756 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0333975397 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.426272 0.000000 1.431553 2.309826 0.000000 1.430142 2.304578 2.308936 0.000000 1.433690 2.332851 2.380660 2.373644 0.000000 2.030429 3.208205 2.690443 2.584843 0.984636 0.000000 3.333525 3.174205 4.764856 3.201418 3.114338 3.610117 0.000000 3.618394 3.889557 3.355459 4.999435 3.101887 3.481479 5.784572 0.000000 3.944648 3.103094 4.368886 5.217804 3.804279 4.704250 4.809798 3.042538 0.000000 4.852832 5.872468 4.610693 5.710437 3.888561 3.363962 6.736835 3.248492 5.986476 0.000000 4.335205 5.189650 4.144273 5.374680 3.361115 3.070033 6.241508 2.305532 5.031748 0.984048 0.000000 4.519418 4.063499 5.175703 5.725313 3.770681 4.492135 4.648791 3.184484 1.847270 5.422236 4.510639 0.000000 4.097367 3.668507 4.989768 5.152390 3.291158 4.024516 3.728834 3.577843 2.231497 5.481414 4.641618 0.977610 0.000000 5.123952 6.169948 4.608741 5.975975 4.383614 3.878940 7.376843 3.432910 6.365949 0.965246 1.546993 6.025854 6.155581 0.000000 4.184655 3.999496 4.667781 5.467625 3.326949 3.939726 4.861496 2.315008 2.111801 4.489368 3.560068 0.977761 1.534957 5.067505 0.000000 3.643945 4.038294 3.678311 4.947362 2.758674 3.033506 5.374226 0.978981 3.252695 2.773279 1.798862 2.855341 3.124896 3.220792 1.902127 0.000000 2.751188 3.267085 3.016771 4.007841 1.774143 2.132353 4.488135 1.529683 3.180956 2.949408 2.106091 2.899450 2.867604 3.455921 2.102175 0.985341 0.000000 3.485557 3.411345 4.873920 2.950694 3.556230 3.948189 0.974137 6.405532 5.524432 7.235583 6.810065 5.545381 4.652806 7.815127 5.714884 6.058525 5.123633 0.000000 2.708252 2.856068 4.034997 1.994860 3.006651 3.359055 1.527149 5.931610 5.368804 6.716033 6.320520 5.562400 4.749464 7.210359 5.592259 5.664266 4.696048 0.969071 0.000000 3.808352 2.812728 4.053039 5.046984 4.020322 4.943294 5.070131 3.296999 0.981206 6.362176 5.428688 2.819450 3.108954 6.624867 2.970601 3.724724 3.588631 5.652818 5.395361 0.000000 2.976669 1.860875 3.373576 4.132705 3.382269 4.334596 4.320654 3.401219 1.530235 6.206543 5.334183 3.109434 3.111468 6.484512 3.209391 3.751696 3.367288 4.815181 4.496197 0.971239 0.000000 3.530440 3.336129 4.798785 4.110406 2.712672 3.322200 1.967438 4.567531 3.604469 5.727450 5.094013 2.876007 1.913483 6.464725 3.130381 4.009856 3.323697 2.928927 3.184979 4.195817 3.745032 0.000000 2.689033 2.795914 3.916147 3.366770 1.732587 2.354518 2.096209 3.897218 3.505206 4.922589 4.315383 2.978479 2.159221 5.612309 2.936053 3.355110 2.540320 2.916935 2.867504 3.998826 3.459425 0.987371 0.000000 4.215283 4.222964 5.460348 4.694667 3.187507 3.564219 2.416346 5.019833 4.367119 5.709508 5.173428 3.295142 2.372781 6.534197 3.492054 4.313986 3.694516 3.335692 3.683592 5.045172 4.656391 0.965519 1.553041 0.000000 3.651813 3.616120 2.925669 4.987102 3.877398 4.408948 6.350769 1.898098 3.163830 4.707208 3.905138 4.229716 4.624140 4.595743 3.644879 2.833846 2.979635 6.805335 6.211373 2.827901 2.930413 5.532647 4.867605 6.211072 0.000000 3.584990 3.191389 3.190124 4.949808 3.827365 4.535241 5.906057 2.146539 2.285396 5.253696 4.371251 3.613079 4.021602 5.289505 3.219187 2.958533 3.025013 6.410090 5.913315 1.862065 2.096537 5.042907 4.508951 5.790879 0.980643 0.000000 2.868712 3.046060 1.976073 4.128253 3.294801 3.777424 5.845732 2.164433 3.476853 4.516646 3.808367 4.510302 4.709509 4.402695 3.922490 2.942187 2.794462 6.198709 5.519502 3.100448 2.884559 5.278494 4.516173 5.970774 0.970749 1.532919 0.000000 3.627589 4.929305 3.890762 3.834955 2.743990 1.768494 4.993567 4.446197 6.285296 2.769317 3.031671 5.840293 5.436876 3.267208 5.160223 3.904423 3.290116 5.229400 4.664361 6.571065 6.033576 4.731118 3.855454 4.679635 5.554893 5.898211 4.942560 0.000000 3.767005 5.164322 3.811290 3.757564 3.224172 2.276629 5.456230 4.924154 6.839058 3.233905 3.591805 6.594072 6.201757 3.482529 5.904351 4.534004 3.913930 5.541487 4.863169 7.006468 6.410948 5.447985 4.537154 5.477553 5.774797 6.205703 5.063478 0.965118 0.000000 3.947385 5.189232 3.983552 4.437045 2.995300 2.144515 5.598756 3.912486 6.132104 1.793971 2.175690 5.642760 5.395270 2.315069 4.851713 3.372909 2.977549 5.940889 5.381340 6.448712 6.035045 5.032452 4.152588 4.991322 5.156866 5.591044 4.659735 0.984282 1.549579 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7891,-.5558,-1.1083;1.4811,.6912,-1.1271;-.1971,-.5261,-2.1456;1.7328,-1.5783,-1.4388;.2116,-.7581,.1882;-.1812,-1.6544,.2967;3.1283,-.5868,1.2665;-2.2323,1.1361,-.059;.1031,3.0408,.3593;-3.4999,-1.7155,.8436;-3.0918,-.8208,.8055;-.2798,2.47,2.0739;.4505,1.8331,2.2033;-4.0507,-1.7735,.0531;-1.0141,1.9112,1.7506;-2.0761,.6637,.7842;-1.2447,.1693,.5966;3.7106,-1.1289,.7043;3.1473,-1.3627,-.0488;.2952,3.1849,-.5921;.8262,2.4077,-.8315;1.6678,.3568,2.187;1.1034,-.11,1.5248;1.5314,-.1159,3.0177;-1.8843,1.8372,-1.7881;-1.185,2.4201,-1.4236;-1.3994,1.0395,-2.0544;-1.1245,-3.1186,.6033;-1.1353,-3.6624,-.1939;-2.0169,-2.7059,.6482; 0.4552306 0.4161338 0.3452777 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.32D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59402897665 -1012.59402898 1 1.009309157794e+03 -4.554659005077e+03 1.463727952384e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.55D+01 1.27D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 2.23D+00 1.54D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 2.91D-02 1.69D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 9.96D-05 7.68D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 1.81D-07 4.22D-05. 62 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 2.52D-10 1.55D-06. 6 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.56D-13 3.93D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.71D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 521 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.763 -0.063 120.187 1.059 1.566 117.624 111.642 -0.567 112.397 1.753 2.754 110.651 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9629.200S Tue Aug 1 12:51:40 2023 -24.64092 -24.63828 -24.63822 -19.12449 -19.12339 -19.12308 -19.11830 -19.11700 -19.11484 -19.11433 -19.11240 -19.10807 -6.84926 -1.19245 -1.14998 -1.14730 -1.02371 -1.01646 -1.01446 -1.00684 -1.00401 -1.00246 -0.99795 -0.99354 -0.98632 -0.57143 -0.54047 -0.53683 -0.52905 -0.52734 -0.52548 -0.52216 -0.52025 -0.51768 -0.50854 -0.49446 -0.48874 -0.43612 -0.42014 -0.41844 -0.41347 -0.41166 -0.40725 -0.40371 -0.39963 -0.39608 -0.39439 -0.38940 -0.37897 -0.37591 -0.36560 -0.35190 -0.32489 -0.32300 -0.32197 -0.31841 -0.31782 -0.31515 -0.31344 -0.31152 -0.31035 -0.00325 0.02320 0.02660 0.02911 0.06566 0.07402 0.07557 0.08153 0.09473 0.11311 0.11845 0.12528 0.12869 0.13479 0.13908 0.14037 0.14488 0.15431 0.15811 0.16418 0.16941 0.17698 0.18216 0.18613 0.18858 0.19312 0.19892 0.20216 0.20753 0.20885 0.21776 0.22312 0.22874 0.23132 0.24018 0.24371 0.25167 0.25744 0.25797 0.26437 0.26537 0.27124 0.27542 0.27769 0.28104 0.28169 0.28668 0.29243 0.29931 0.30717 0.31038 0.31732 0.32557 0.33700 0.33930 0.34127 0.35598 0.36425 0.37700 0.38328 0.39019 0.42232 0.42600 0.43810 0.44692 0.46223 0.48074 0.48365 0.49447 0.50601 0.51089 0.52106 0.52373 0.53715 0.54510 0.54885 0.55679 0.56084 0.57436 0.58033 0.58762 0.59769 0.60126 0.62001 0.63618 0.64879 0.65796 0.66157 0.66611 0.67272 0.70871 0.71681 0.77501 0.79459 0.93910 0.94852 0.96966 0.97108 0.97971 0.98365 0.99860 1.00175 1.00971 1.01964 1.02229 1.02473 1.03693 1.04564 1.04986 1.05589 1.06521 1.06805 1.09155 1.09491 1.09864 1.10185 1.11463 1.12155 1.12928 1.15754 1.17799 1.18532 1.22540 1.23753 1.25718 1.27845 1.28932 1.29932 1.30751 1.31533 1.31976 1.32482 1.33428 1.33987 1.34937 1.36363 1.36567 1.37293 1.37394 1.38704 1.39651 1.39871 1.40797 1.41223 1.42559 1.43522 1.44171 1.45282 1.45587 1.46863 1.47510 1.48975 1.50316 1.51384 1.51637 1.53767 1.54254 1.55864 1.57683 1.58017 1.60191 1.60967 1.62186 1.63509 1.64492 1.65736 1.66429 1.67846 1.69320 1.72397 1.74295 1.75524 1.76810 1.77795 1.78456 1.78834 1.84506 1.89158 1.98068 2.03113 2.04094 2.04915 2.10303 2.15115 2.16493 2.20604 2.21110 2.24410 2.25648 2.28082 2.28878 2.30732 2.32997 2.34011 2.36497 2.37840 2.39649 2.42088 2.45170 2.48421 2.54001 2.57205 2.60054 2.62495 2.63023 2.64538 2.68632 2.69676 2.71710 2.73124 2.73873 2.74893 2.77720 2.78468 2.80293 2.82230 2.84078 2.89427 3.07631 3.09106 3.09730 3.10333 3.10654 3.11292 3.11422 3.13140 3.13531 3.13819 3.14380 3.14776 3.15346 3.15644 3.16795 3.17315 3.20263 3.22107 3.24577 3.30701 3.32248 3.33082 3.34572 3.35086 3.36986 3.38400 3.39974 3.56092 3.66962 3.68705 3.70235 3.71950 3.73227 3.75331 3.78502 3.79251 3.80925 3.81146 3.82193 3.84222 3.85849 3.86381 3.88448 3.89675 3.90928 3.91924 3.92289 3.93105 3.93742 3.94484 3.94761 3.96136 3.97103 3.99722 4.10429 4.21558 4.24212 4.37774 4.65675 4.67094 4.95625 5.00787 5.02803 5.04203 5.04898 5.05864 5.11272 5.18037 5.20766 5.33804 5.36442 5.38136 5.38779 5.41531 5.43238 5.44501 5.46207 5.49848 5.65110 5.66257 5.67548 5.68527 5.69561 5.71020 5.71773 5.73815 5.76206 6.33495 6.36055 6.40022 6.42895 6.44549 6.47054 6.50784 6.63718 6.66522 14.57017 49.88791 49.89373 49.90233 49.91134 49.91953 49.92783 49.94036 49.97184 50.00026 66.83934 66.86102 66.87668 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.972670 -0.489459 -0.448456 -0.443230 -0.959598 0.495536 0.365018 0.393468 0.385540 -0.720511 0.413552 -0.757232 0.391052 0.307661 0.367271 -0.834952 0.419394 -0.700102 0.310031 -0.724314 0.312688 -0.751231 0.411401 0.317228 -0.732155 0.379871 0.325049 -0.749123 0.318265 0.424667 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 0.972670 -0.489459 -0.448456 -0.443230 -0.464062 0.000702 0.001092 -0.022090 -0.025054 -0.026085 -0.022602 -0.027236 -0.006191 -1.00000 -2.62951703e+00 -2.10664458e+00 5.16753213e-01 1.19762533e+02 -6.29585190e-02 1.20186706e+02 1.05949271e+00 1.56576314e+00 1.17624329e+02 -9.2522 0.0004 0.0010 0.0012 6.7445 13.4329 24.1335 33.6669 40.3712 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9020 33.4903 39.9723 54.5077 58.6798 62.3855 68.9726 73.7902 84.5622 88.6060 108.1520 124.0970 138.5551 151.0906 157.1019 172.6030 175.0218 187.0797 190.0296 205.3463 212.1911 214.1854 224.4558 243.2744 263.3210 298.6764 306.4310 349.3525 366.6084 374.0049 400.6300 416.3088 425.5143 435.3946 452.9229 460.6303 483.6242 501.6429 513.3251 516.3493 530.5644 534.2586 539.8694 592.0603 624.8428 636.3697 670.0911 681.3865 726.8075 742.1631 743.0745 796.1953 833.6248 857.7929 905.4787 925.5409 936.2202 1051.3484 1255.1787 1622.5249 1623.9484 1624.7063 1645.1791 1650.4933 1657.7471 1660.8770 1677.2352 3325.5919 3343.7024 3401.9240 3413.8525 3449.5615 3455.3887 3499.2012 3532.2415 3553.4867 3579.1680 3620.8390 3706.2382 3720.8153 3747.0220 3824.5297 3829.6260 3831.7689 6.3114 6.9063 6.6241 7.9042 6.6035 7.1512 10.2996 7.6835 8.4291 9.2966 6.9639 8.0314 7.0458 6.2530 7.4203 7.0100 8.0435 7.4623 7.7445 6.5823 6.8427 6.6412 7.5410 6.9658 1.0698 1.0539 1.1747 2.7860 2.0293 2.2764 1.0843 1.1011 1.0558 1.1500 1.0427 1.0900 1.1459 1.8414 5.7842 5.6510 1.7306 1.0551 1.0554 1.0770 1.0425 1.0541 1.0498 1.0626 1.0400 10.5277 1.0516 1.0605 1.0446 1.0343 1.6705 8.9317 1.9976 11.0383 1.1886 1.0714 1.0728 1.0724 1.0716 1.0768 1.0709 1.0731 1.0738 1.0679 1.0671 1.0678 1.0631 1.0615 1.0664 1.0624 1.0639 1.0593 1.0759 1.0581 1.0660 1.0676 1.0719 1.0666 1.0665 1.0672 0.0021 0.0046 0.0062 0.0138 0.0134 0.0164 0.0289 0.0246 0.0355 0.0430 0.0480 0.0729 0.0797 0.0841 0.1079 0.1230 0.1452 0.1539 0.1648 0.1635 0.1815 0.1795 0.2238 0.2429 0.0437 0.0554 0.0650 0.2003 0.1607 0.1876 0.1025 0.1124 0.1126 0.1284 0.1260 0.1363 0.1579 0.2730 0.8980 0.8877 0.2870 0.1774 0.1812 0.2224 0.2398 0.2515 0.2777 0.2907 0.3237 3.4165 0.3421 0.3961 0.4277 0.4484 0.8070 4.5079 1.0316 7.1886 1.1033 1.6618 1.6669 1.6679 1.7089 1.7283 1.7340 1.7440 1.7798 6.9586 7.0293 7.2807 7.3000 7.4421 7.5014 7.6641 7.8211 7.8810 8.1205 8.1730 8.6276 8.7086 8.8669 9.1915 9.2160 9.2321 8.2407 2.9318 10.2384 2.8896 2.9222 2.4205 1.5246 1.5964 1.5622 1.1407 2.6378 20.2439 6.2708 9.0371 18.3103 17.6954 25.8112 61.9470 30.2319 21.8128 92.4704 8.9482 28.6564 68.4601 113.8840 205.7564 149.0147 61.2265 34.8022 68.5291 82.2770 37.0023 36.0341 33.7856 20.3489 167.8856 259.7130 41.6141 25.3331 67.5532 48.0858 280.4657 30.4773 47.7158 66.9304 164.2517 362.3857 597.1258 413.5708 53.7435 581.9596 343.9454 16.4543 281.5934 150.9053 685.0394 465.7561 761.9776 161.3150 45.9829 165.8390 150.2302 151.0618 197.6453 70.2393 175.3760 199.7406 1588.8340 199.3266 2299.0740 1494.3605 223.3316 566.7931 746.6801 1086.9414 745.3685 543.0181 399.4603 285.0590 558.5803 410.4737 118.9644 69.1819 183.3437 0.05 0.05 -0.07 0.06 0.04 -0.02 0.10 0.07 -0.12 0.06 0.05 -0.05 -0.01 0.03 -0.10 -0.01 0.02 -0.12 -0.09 -0.11 0.08 -0.05 -0.02 -0.09 -0.04 -0.01 0.00 0.04 -0.02 0.45 0.01 -0.01 0.25 -0.08 -0.03 -0.01 -0.08 -0.04 0.01 -0.17 -0.11 0.60 -0.07 -0.03 -0.05 -0.02 -0.01 -0.09 -0.02 0.01 -0.10 -0.08 -0.13 0.11 -0.04 -0.07 0.06 -0.02 0.00 0.01 -0.00 0.02 0.01 -0.11 -0.07 0.02 -0.08 -0.03 -0.03 -0.18 -0.09 -0.01 0.03 0.01 -0.09 0.01 0.00 -0.05 0.04 0.02 -0.08 0.02 0.02 -0.07 -0.11 0.06 -0.09 0.02 0.01 0.11 0.02 -0.06 0.03 -0.02 -0.04 0.05 0.05 -0.09 -0.01 0.07 -0.03 0.06 -0.02 -0.08 0.01 -0.09 -0.05 -0.05 0.10 0.24 -0.07 0.02 -0.02 -0.02 0.01 -0.03 0.04 -0.15 0.10 0.15 -0.09 0.07 0.10 0.01 -0.05 0.04 0.00 -0.06 0.02 -0.25 0.14 0.22 0.01 -0.04 0.01 0.01 -0.00 -0.01 -0.01 -0.03 0.00 0.19 0.38 -0.11 0.19 0.24 -0.07 0.02 -0.03 0.04 0.02 -0.04 0.04 -0.00 -0.05 -0.01 -0.00 -0.08 0.01 0.07 -0.07 -0.01 0.07 -0.06 -0.03 0.06 -0.05 -0.01 0.08 -0.06 -0.01 -0.23 0.00 -0.20 -0.31 0.09 -0.26 -0.21 0.05 -0.09 -0.02 -0.01 -0.05 0.02 -0.04 -0.09 -0.02 -0.01 -0.06 -0.06 -0.06 -0.02 -0.04 0.05 -0.05 0.00 0.04 0.03 0.01 0.08 -0.09 -0.04 0.06 -0.13 0.01 -0.10 0.17 -0.00 -0.01 -0.00 -0.03 0.01 -0.08 -0.13 -0.13 0.15 -0.13 -0.14 0.12 0.06 -0.12 -0.04 -0.11 -0.10 0.05 -0.07 0.02 -0.15 -0.06 0.03 -0.14 0.04 0.14 -0.12 0.02 0.07 -0.09 0.08 -0.06 0.19 0.06 -0.07 0.18 -0.03 -0.04 -0.02 -0.02 -0.01 -0.06 0.01 -0.13 -0.07 0.14 0.12 -0.12 0.14 0.05 -0.01 0.10 0.10 -0.10 0.08 0.06 0.34 0.11 -0.10 0.45 0.05 0.03 0.24 -0.09 -0.03 0.05 -0.07 -0.04 0.13 -0.10 0.06 0.07 -0.11 -0.02 -0.02 -0.08 -0.10 0.05 -0.02 -0.13 0.02 -0.10 0.08 0.01 0.05 0.03 -0.06 0.18 0.11 -0.10 0.16 -0.15 0.07 0.07 -0.12 -0.00 0.04 0.05 -0.20 0.00 0.02 -0.12 0.07 -0.22 0.14 0.03 0.06 -0.18 -0.02 -0.01 -0.07 -0.03 -0.05 -0.04 -0.04 0.17 -0.02 -0.04 0.11 -0.01 0.24 0.15 -0.09 0.17 0.10 -0.09 -0.13 -0.06 0.06 -0.12 -0.08 0.06 -0.15 -0.03 0.07 0.11 0.21 0.03 0.15 0.18 -0.00 0.07 0.19 -0.01 0.09 -0.23 -0.04 0.07 -0.16 -0.08 0.10 -0.20 0.00 -0.01 -0.05 0.00 0.08 -0.10 -0.09 -0.05 -0.02 0.03 -0.11 -0.14 0.02 0.02 0.05 0.03 0.01 0.06 0.05 -0.02 0.12 -0.09 -0.02 0.02 0.04 0.02 -0.06 0.11 0.07 -0.06 0.04 0.03 -0.04 0.04 -0.18 0.10 0.11 -0.13 0.14 0.08 -0.02 -0.04 0.11 -0.14 0.06 0.09 -0.02 0.01 0.03 -0.00 0.04 0.03 -0.07 -0.02 -0.00 -0.08 -0.09 0.03 0.11 -0.12 0.12 0.08 -0.16 0.18 0.02 0.32 -0.10 0.03 0.23 -0.04 0.15 0.32 -0.08 0.07 0.04 0.04 0.10 -0.02 0.07 0.02 0.01 0.04 0.05 -0.02 -0.25 0.07 0.17 -0.38 0.05 -0.03 -0.17 -0.00 0.02 0.12 -0.06 0.05 0.17 -0.03 0.03 0.14 0.03 0.08 0.04 0.04 -0.06 0.12 0.01 -0.05 0.08 0.18 -0.08 -0.13 0.03 -0.06 -0.20 -0.11 0.07 -0.01 -0.09 -0.03 0.06 -0.08 -0.04 -0.06 -0.11 -0.11 -0.06 -0.04 -0.04 -0.10 -0.15 -0.10 0.10 -0.06 -0.15 -0.11 -0.04 -0.08 -0.20 -0.03 -0.09 -0.12 0.08 -0.21 -0.12 0.02 -0.12 -0.10 -0.05 0.11 0.01 -0.02 0.13 0.02 0.26 0.13 -0.11 0.19 0.03 0.01 0.38 0.21 -0.05 0.06 0.08 -0.15 0.02 0.09 -0.10 0.09 0.09 -0.12 -0.08 -0.03 0.00 -0.09 -0.00 -0.02 -0.08 -0.02 0.02 0.08 0.05 0.01 0.30 -0.07 0.16 0.17 0.31 -0.07 -0.08 -0.09 0.00 -0.05 0.04 -0.05 -0.05 0.04 -0.05 0.04 0.06 -0.10 -0.15 -0.09 0.10 0.05 -0.08 -0.12 -0.21 -0.13 -0.00 -0.20 -0.13 0.02 -0.04 -0.02 -0.18 -0.04 -0.01 -0.15 -0.14 -0.14 -0.05 -0.06 -0.04 -0.08 -0.17 -0.14 0.08 -0.15 -0.09 0.06 0.06 0.05 -0.07 0.06 -0.02 -0.05 0.09 -0.10 -0.12 0.10 -0.10 -0.09 0.02 0.05 -0.11 -0.00 0.02 -0.07 0.06 0.07 -0.09 -0.11 -0.01 0.22 -0.06 -0.02 0.13 -0.13 0.01 0.13 -0.05 0.08 0.12 -0.03 -0.05 0.21 -0.09 -0.00 0.08 -0.04 0.05 0.09 0.10 -0.02 -0.00 -0.02 0.08 0.07 -0.15 -0.08 0.19 -0.08 0.19 0.09 -0.04 0.18 0.12 0.08 -0.06 0.04 -0.16 0.11 -0.07 -0.03 -0.11 -0.06 0.12 -0.04 0.01 0.02 0.01 -0.02 0.11 -0.09 0.01 0.07 -0.14 0.03 0.04 -0.07 0.07 0.06 -0.03 0.02 -0.12 0.13 -0.07 -0.11 0.16 -0.07 0.07 0.03 -0.07 -0.00 0.00 -0.00 -0.12 -0.12 -0.08 -0.08 -0.09 -0.09 0.11 -0.18 0.13 0.06 -0.07 0.09 0.05 -0.23 0.09 -0.11 0.01 -0.20 -0.11 -0.03 -0.13 -0.12 -0.03 -0.10 0.13 0.06 -0.16 0.20 0.25 -0.29 0.12 0.02 -0.12 0.02 -0.04 0.02 0.10 -0.08 0.23 0.03 0.19 0.02 -0.05 -0.05 -0.14 0.02 -0.18 -0.00 0.01 -0.18 -0.05 -0.07 0.05 -0.09 0.16 0.03 -0.07 -0.14 -0.03 0.01 0.17 0.18 -0.02 0.22 0.15 -0.01 -0.05 0.09 0.14 -0.02 0.11 0.09 0.17 0.21 -0.02 -0.00 0.08 0.06 0.22 0.10 -0.05 0.19 0.03 -0.05 -0.04 0.05 -0.06 -0.01 -0.01 -0.06 -0.18 -0.15 -0.01 -0.15 -0.16 0.08 -0.08 0.05 -0.03 -0.07 -0.01 0.02 -0.01 0.07 -0.01 -0.13 -0.01 -0.16 -0.14 -0.02 -0.12 -0.11 -0.00 -0.14 -0.05 -0.18 0.06 -0.13 -0.22 0.09 0.01 -0.05 0.05 0.05 -0.00 -0.02 0.09 -0.03 -0.14 -0.17 0.04 0.20 -0.04 -0.01 -0.23 0.30 -0.02 0.09 0.18 0.03 0.08 -0.02 0.02 0.12 0.14 -0.14 -0.12 0.02 -0.11 -0.07 -0.12 0.04 0.03 -0.02 -0.01 -0.05 -0.08 -0.07 -0.09 -0.08 -0.04 0.05 -0.12 0.03 0.03 -0.04 -0.13 -0.11 0.12 -0.18 -0.13 0.16 -0.12 -0.08 -0.01 0.08 0.07 -0.02 0.07 0.08 0.03 -0.09 -0.06 0.01 -0.10 -0.08 -0.02 -0.01 0.30 0.09 -0.00 0.20 -0.10 -0.07 0.26 -0.09 0.09 0.02 -0.05 0.05 -0.01 -0.13 0.10 -0.06 -0.02 0.17 -0.03 0.01 0.18 -0.04 -0.04 0.13 -0.02 -0.03 -0.03 -0.05 -0.03 -0.03 -0.05 -0.04 -0.01 -0.04 -0.03 -0.03 -0.02 -0.04 -0.02 -0.05 -0.02 -0.03 -0.03 0.09 0.13 0.26 -0.02 0.06 -0.02 0.00 -0.05 0.01 0.01 0.00 0.00 0.01 0.00 -0.03 0.08 -0.10 0.02 0.11 -0.09 -0.07 -0.01 -0.01 0.02 0.08 -0.10 0.01 0.01 0.00 -0.06 -0.01 -0.01 -0.11 0.18 0.06 0.41 0.31 0.03 0.33 -0.03 -0.05 0.01 -0.07 -0.06 -0.02 0.12 0.02 -0.20 0.05 0.00 -0.14 0.12 0.10 -0.15 -0.17 0.24 0.03 -0.10 0.15 0.05 -0.24 0.24 -0.09 -0.03 -0.07 0.01 -0.05 -0.07 0.01 -0.01 -0.04 0.01 0.05 -0.06 0.01 0.01 -0.03 -0.02 0.14 -0.18 -0.04 0.15 -0.04 0.17 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.07 -0.12 -0.12 0.04 0.07 -0.05 -0.05 -0.01 -0.04 0.09 0.10 -0.00 0.10 0.10 -0.03 -0.18 0.02 -0.07 -0.18 0.05 0.01 0.06 0.09 0.02 -0.14 -0.02 -0.11 0.05 0.02 -0.07 0.04 0.02 -0.09 0.02 -0.08 -0.21 -0.06 -0.05 -0.16 -0.02 -0.03 -0.04 -0.05 -0.05 -0.03 -0.05 -0.04 0.08 -0.01 -0.02 0.03 -0.08 -0.08 0.05 -0.24 0.32 0.21 -0.11 0.21 0.13 -0.36 0.36 -0.10 -0.00 -0.02 -0.01 -0.02 0.01 -0.03 0.02 0.03 -0.00 0.05 -0.01 0.02 0.02 0.01 0.01 0.06 -0.06 0.02 0.11 0.03 0.03 0.06 -0.02 0.02 0.02 -0.01 0.01 -0.20 0.12 -0.10 -0.05 -0.01 0.04 0.09 -0.08 0.06 -0.15 -0.17 0.01 -0.14 -0.18 -0.01 0.35 0.00 0.09 0.30 -0.08 0.02 -0.14 -0.18 0.00 0.26 0.08 0.19 -0.03 -0.06 -0.00 -0.02 -0.02 -0.01 -0.24 0.05 -0.07 -0.26 0.03 -0.05 -0.04 -0.12 0.02 -0.05 -0.11 -0.01 -0.09 0.15 -0.01 -0.06 0.06 0.03 0.03 0.15 0.01 -0.06 0.20 -0.15 -0.03 0.08 -0.01 -0.13 0.16 -0.15 -0.01 -0.00 0.01 0.02 -0.04 0.03 -0.04 -0.07 0.00 -0.01 0.01 -0.03 -0.03 0.03 -0.03 -0.03 0.00 -0.01 0.04 0.07 -0.07 0.01 -0.00 -0.02 0.00 0.01 -0.03 0.27 -0.18 0.04 -0.10 0.05 0.09 0.05 0.04 -0.04 -0.12 -0.15 0.00 -0.15 -0.15 0.04 -0.06 0.29 0.11 -0.09 0.27 0.14 -0.09 -0.14 -0.02 -0.06 0.29 0.12 -0.08 0.06 0.09 -0.08 0.08 0.09 0.27 -0.11 -0.02 0.26 -0.01 -0.05 0.09 -0.13 -0.05 -0.02 -0.24 0.05 0.01 -0.05 0.13 0.06 0.02 0.06 -0.11 -0.09 0.09 -0.02 0.08 -0.14 0.00 0.01 -0.08 -0.08 0.02 -0.06 -0.04 -0.11 0.02 -0.04 -0.13 0.04 -0.05 -0.13 0.01 0.04 -0.06 -0.04 0.12 -0.12 -0.08 0.04 -0.01 -0.04 -0.09 -0.22 0.01 0.03 0.01 -0.02 0.03 0.01 0.00 0.07 -0.05 0.01 0.04 -0.04 0.09 -0.19 0.23 0.10 -0.09 -0.09 0.00 -0.04 -0.11 0.03 0.03 0.12 0.00 0.05 0.15 0.02 -0.05 -0.04 -0.03 0.05 0.07 0.06 0.08 -0.07 0.06 0.09 -0.04 0.01 0.09 -0.01 -0.01 0.06 -0.09 0.04 -0.30 0.36 0.09 -0.07 0.54 -0.00 -0.02 -0.01 0.07 0.01 0.02 0.02 -0.11 -0.02 0.05 0.07 0.10 -0.07 -0.03 0.16 0.04 0.16 0.13 0.02 -0.01 -0.02 0.00 0.01 -0.02 0.00 -0.03 -0.06 -0.01 0.00 0.05 -0.05 0.03 0.03 -0.10 0.05 0.03 -0.09 -0.01 0.01 0.04 -0.03 0.09 -0.04 0.05 0.07 -0.03 -0.21 0.10 0.11 0.01 -0.01 0.07 0.01 0.03 -0.06 -0.05 -0.00 0.00 0.01 -0.03 0.04 -0.11 0.01 0.03 -0.02 0.15 0.12 -0.02 0.06 -0.02 0.01 -0.12 -0.04 0.07 -0.02 0.05 0.06 -0.03 -0.03 -0.26 0.12 0.04 -0.31 0.10 0.09 0.06 0.02 -0.05 0.03 -0.01 -0.04 0.36 -0.06 0.15 0.16 0.09 0.23 0.32 0.00 0.18 -0.02 0.00 -0.03 -0.01 0.00 -0.05 -0.02 -0.00 -0.03 -0.11 -0.27 0.04 -0.15 -0.22 0.01 -0.07 -0.17 0.03 -0.04 -0.03 0.04 -0.06 -0.02 0.12 0.00 -0.03 0.00 -0.01 -0.01 0.05 -0.06 -0.07 0.01 -0.09 -0.07 -0.00 -0.21 -0.00 0.01 0.09 -0.10 0.21 -0.02 0.12 -0.09 -0.07 -0.09 0.00 0.01 -0.12 0.11 -0.16 0.12 0.07 -0.07 0.23 0.03 0.03 0.02 -0.08 -0.05 -0.00 -0.01 0.24 -0.13 0.16 0.21 -0.14 0.02 -0.11 0.06 0.03 -0.04 0.02 -0.00 0.09 0.01 -0.08 -0.02 -0.10 0.03 0.09 -0.22 -0.19 -0.09 -0.09 -0.13 0.01 -0.14 -0.16 -0.04 0.09 -0.16 -0.03 0.05 -0.12 -0.07 0.05 -0.08 0.14 0.31 -0.05 0.21 0.20 0.03 0.04 0.12 -0.04 0.05 -0.05 0.01 0.06 -0.05 0.01 0.02 -0.03 0.04 0.03 -0.06 -0.05 0.08 -0.04 0.02 0.02 -0.02 0.02 -0.10 0.02 -0.03 -0.02 0.02 -0.29 0.14 0.33 -0.14 -0.01 -0.04 0.00 -0.08 -0.01 -0.13 0.02 0.05 0.34 0.00 -0.01 0.15 -0.11 -0.16 0.08 0.03 0.18 0.11 -0.14 0.08 -0.22 -0.11 0.09 -0.06 -0.05 0.03 0.01 -0.01 -0.03 -0.00 0.18 0.27 -0.12 -0.00 0.13 -0.10 0.02 -0.06 -0.06 -0.02 -0.03 -0.06 0.06 -0.09 -0.08 -0.22 -0.14 0.08 -0.26 0.03 -0.16 -0.11 -0.04 -0.02 0.01 0.02 -0.00 0.02 0.03 -0.01 0.00 0.01 -0.00 -0.06 0.04 -0.02 -0.05 0.03 -0.03 0.02 0.05 -0.09 -0.08 -0.01 0.12 -0.11 0.07 -0.03 -0.03 0.04 -0.02 0.24 -0.01 -0.02 0.01 -0.17 0.13 0.16 0.04 -0.04 -0.00 0.03 -0.00 0.14 -0.02 0.08 0.03 -0.19 0.07 0.06 -0.17 0.07 0.08 0.15 -0.07 0.08 -0.20 -0.03 0.20 -0.18 0.08 0.21 -0.13 -0.09 0.14 -0.08 -0.04 0.05 -0.04 0.01 0.24 0.13 -0.01 0.02 0.01 -0.10 -0.15 0.21 0.13 0.01 0.10 0.08 -0.08 0.13 0.09 -0.20 -0.07 -0.18 -0.25 -0.02 -0.21 -0.14 -0.06 -0.10 -0.03 -0.03 0.00 -0.03 -0.03 0.01 -0.03 -0.03 0.00 0.09 -0.01 0.02 0.10 -0.02 -0.05 -0.01 -0.03 0.12 0.09 0.00 -0.07 0.13 -0.01 0.04 0.12 0.00 0.04 -0.08 0.03 -0.06 -0.20 0.17 0.30 -0.02 -0.04 -0.04 -0.08 0.06 0.00 -0.12 0.07 0.19 -0.12 -0.20 -0.07 -0.14 -0.24 -0.12 0.04 0.16 -0.08 -0.17 -0.14 -0.06 -0.09 0.21 0.29 -0.18 0.13 0.18 -0.03 0.01 0.00 0.03 -0.02 -0.04 0.07 0.11 -0.00 0.04 0.11 -0.08 -0.08 -0.03 -0.11 -0.04 -0.08 -0.12 -0.01 -0.05 -0.11 -0.07 0.05 -0.18 -0.10 0.04 -0.14 -0.09 -0.05 0.09 0.06 -0.13 0.00 0.05 -0.06 -0.04 0.09 -0.08 -0.00 0.02 -0.03 -0.01 0.02 -0.03 0.01 0.02 -0.02 -0.00 0.04 -0.01 -0.06 0.03 -0.03 -0.01 -0.10 0.01 -0.04 -0.04 0.01 0.02 -0.19 -0.04 0.05 0.04 -0.05 0.25 0.28 -0.12 -0.03 0.12 -0.04 0.00 0.02 0.09 -0.18 -0.01 0.08 -0.07 0.26 -0.19 -0.01 -0.03 0.07 -0.02 -0.11 -0.01 0.04 -0.07 0.05 0.02 -0.03 0.02 0.01 -0.02 0.01 0.01 0.09 0.06 0.27 -0.05 -0.01 0.17 0.08 -0.03 0.03 0.04 -0.01 0.06 0.07 0.02 0.05 -0.16 -0.04 -0.13 -0.22 -0.04 -0.05 -0.12 -0.05 -0.03 -0.25 0.16 0.03 -0.33 0.09 0.07 -0.24 0.24 0.04 -0.01 -0.00 0.01 -0.01 -0.00 0.02 0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.01 -0.00 0.00 0.07 -0.04 0.02 -0.03 -0.02 0.01 0.03 -0.05 -0.17 0.05 -0.06 0.32 -0.23 0.12 0.02 -0.09 0.05 -0.02 0.06 0.15 -0.19 0.03 0.15 -0.07 -0.23 0.17 0.02 0.05 0.11 -0.11 0.04 0.03 -0.13 0.03 -0.00 -0.09 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.08 -0.00 0.32 -0.07 -0.08 0.24 0.03 -0.05 -0.03 -0.01 -0.01 -0.02 -0.04 -0.01 -0.02 -0.17 -0.11 -0.02 -0.21 -0.08 -0.01 -0.10 -0.05 -0.09 0.24 -0.10 -0.03 0.30 -0.07 -0.06 0.22 -0.18 -0.04 -0.06 -0.12 -0.04 -0.11 -0.08 0.17 0.06 -0.06 -0.18 -0.00 -0.06 -0.16 -0.07 -0.17 -0.08 -0.11 -0.16 -0.09 0.11 0.07 0.06 -0.04 0.18 0.03 -0.02 0.00 -0.03 -0.06 -0.02 0.00 -0.16 0.01 0.05 -0.01 -0.12 -0.02 0.01 -0.08 0.05 -0.06 -0.03 0.00 0.03 -0.14 -0.08 -0.06 0.21 0.06 -0.17 0.05 0.03 0.00 0.01 0.02 -0.08 0.04 0.07 -0.01 0.03 -0.02 -0.03 0.02 -0.03 0.15 0.17 0.26 0.17 0.08 0.32 0.24 0.18 0.28 -0.01 0.02 0.01 -0.00 0.03 -0.02 -0.02 0.01 0.01 0.16 0.17 -0.04 0.18 0.01 0.06 0.11 0.05 -0.04 0.00 0.03 0.01 0.01 0.02 -0.04 -0.02 0.02 0.03 -0.01 0.01 0.05 0.00 0.04 0.01 -0.05 0.06 0.00 0.01 -0.00 -0.02 0.31 0.21 -0.17 -0.00 -0.05 0.04 -0.07 -0.31 -0.01 -0.16 -0.30 -0.00 -0.04 -0.08 -0.05 -0.02 -0.05 -0.03 -0.15 -0.31 0.05 0.04 -0.10 -0.26 0.32 0.35 -0.08 0.17 0.11 -0.10 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.02 0.04 -0.00 -0.01 0.02 -0.05 0.01 -0.04 -0.03 -0.01 -0.04 -0.04 -0.00 -0.04 -0.02 -0.07 0.10 -0.00 -0.02 -0.02 -0.01 -0.02 -0.03 -0.12 0.04 0.02 -0.06 -0.06 0.08 -0.17 -0.06 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.00 0.00 -0.04 0.01 0.04 0.00 -0.01 0.08 0.00 0.00 0.00 0.00 -0.00 0.00 0.70 -0.25 -0.47 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.00 -0.17 0.28 -0.20 0.05 0.06 0.25 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.20 -0.18 0.00 -0.01 -0.01 0.04 -0.04 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 0.02 -0.02 -0.08 -0.05 0.16 0.02 0.01 -0.01 -0.02 0.05 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.01 0.02 0.06 -0.09 -0.00 -0.01 0.00 -0.00 0.01 0.03 -0.05 -0.04 0.01 0.01 -0.01 -0.04 0.03 0.73 -0.54 -0.18 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.06 0.04 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.00 0.03 0.02 -0.01 -0.02 -0.00 -0.00 -0.03 0.01 0.02 0.01 0.01 0.03 0.10 -0.01 0.01 -0.02 0.02 0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.03 0.00 -0.07 -0.00 -0.00 -0.00 -0.01 -0.00 0.02 -0.25 0.03 0.16 0.00 -0.01 -0.00 0.01 -0.00 0.01 0.01 0.00 0.01 -0.00 -0.00 0.00 0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.03 -0.03 0.04 -0.08 -0.04 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.04 0.07 0.26 0.76 -0.48 0.00 0.03 0.04 -0.02 0.01 -0.01 0.14 -0.08 0.06 -0.08 -0.11 0.05 0.05 0.09 -0.06 -0.15 0.09 -0.05 -0.15 0.10 -0.04 -0.14 -0.08 -0.05 -0.08 0.04 0.04 0.00 -0.02 -0.00 -0.01 -0.00 0.00 0.06 -0.03 0.04 0.00 0.00 0.00 0.04 0.06 0.06 0.03 0.06 -0.03 0.05 -0.06 -0.00 0.03 -0.02 -0.02 0.04 0.02 -0.15 -0.01 -0.02 0.02 0.36 0.59 -0.45 -0.01 0.02 0.00 0.12 0.11 0.00 0.01 0.02 0.02 -0.06 0.07 0.05 0.06 -0.01 0.02 -0.00 0.00 0.01 0.07 -0.08 0.01 -0.11 -0.08 0.06 0.00 -0.01 -0.00 0.05 -0.02 0.01 -0.02 -0.06 -0.02 -0.01 -0.03 0.01 -0.03 -0.03 -0.11 -0.01 0.12 0.01 0.05 -0.01 0.09 -0.01 -0.13 -0.01 -0.00 -0.14 -0.05 -0.14 -0.09 -0.05 0.05 0.01 -0.01 -0.00 0.01 0.00 0.00 0.01 -0.01 -0.07 0.03 -0.08 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.06 -0.09 0.05 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.05 -0.06 0.05 -0.02 -0.02 0.02 0.36 0.60 -0.46 -0.00 0.00 0.00 -0.08 -0.04 -0.02 0.01 0.01 0.01 -0.06 -0.09 0.14 0.14 0.13 0.10 0.00 -0.01 -0.01 -0.07 0.08 -0.01 0.10 0.03 0.04 0.01 0.01 0.01 -0.01 0.16 -0.09 0.03 0.05 0.06 0.01 0.01 0.01 -0.07 0.07 0.06 0.09 -0.05 -0.05 -0.11 -0.07 -0.04 0.12 0.08 0.07 0.12 0.09 0.12 -0.23 -0.12 -0.10 0.01 -0.04 -0.03 -0.00 0.02 -0.00 -0.00 -0.01 0.01 0.03 -0.02 0.07 0.00 -0.01 -0.01 -0.01 -0.03 -0.00 0.06 0.06 -0.04 -0.02 0.01 -0.00 -0.01 0.00 0.00 0.02 0.03 0.06 -0.02 -0.02 0.02 0.44 0.52 -0.48 0.01 -0.01 -0.00 -0.03 -0.04 0.02 -0.01 -0.00 -0.01 -0.02 0.07 -0.06 -0.05 -0.06 -0.05 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.05 -0.10 -0.02 -0.01 -0.01 -0.03 -0.19 0.11 -0.02 -0.01 -0.07 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.02 0.00 0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.05 0.01 0.02 -0.00 0.00 -0.01 -0.16 -0.09 -0.06 0.03 0.04 0.01 -0.00 -0.04 0.01 0.20 -0.10 0.53 0.00 0.00 0.00 -0.02 -0.03 -0.02 0.17 0.58 -0.16 -0.00 0.04 -0.06 -0.01 0.01 -0.03 0.01 0.06 -0.07 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.07 -0.05 -0.00 0.00 -0.00 0.00 -0.01 -0.03 0.03 0.02 0.04 0.03 0.01 0.00 0.01 -0.07 0.05 0.08 0.10 0.04 0.04 -0.02 0.01 0.01 0.32 0.04 -0.01 -0.09 -0.10 -0.23 -0.02 0.00 -0.02 -0.00 -0.02 0.01 -0.02 0.02 -0.02 0.01 0.01 0.03 0.03 -0.03 0.00 0.05 -0.03 0.03 0.30 0.02 0.27 0.03 -0.05 -0.04 0.08 -0.21 -0.00 -0.00 -0.01 0.00 0.02 -0.01 0.07 0.00 0.01 0.00 -0.08 -0.07 0.10 0.02 0.07 -0.02 -0.06 0.06 0.04 -0.01 0.01 -0.00 0.00 0.00 0.07 -0.01 -0.01 -0.01 -0.26 0.41 0.05 -0.01 0.00 0.01 0.25 0.23 -0.16 0.01 0.01 -0.00 0.17 0.13 -0.23 -0.16 -0.25 -0.18 -0.00 0.00 -0.00 0.14 -0.17 0.01 -0.18 -0.04 -0.20 -0.01 0.00 -0.00 0.03 -0.00 0.00 -0.01 0.00 -0.04 0.00 0.02 0.01 -0.01 0.02 -0.02 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.02 0.01 -0.03 -0.02 -0.03 -0.18 -0.03 -0.15 -0.00 0.01 -0.00 0.04 -0.23 -0.01 -0.00 -0.00 0.00 0.03 -0.01 0.05 -0.00 0.01 0.01 -0.02 -0.02 -0.02 0.01 0.06 -0.01 -0.05 0.03 0.08 -0.00 0.00 -0.01 0.01 0.02 0.00 0.01 0.01 0.00 0.16 -0.23 -0.03 -0.01 0.00 0.01 0.38 0.31 -0.11 -0.00 -0.01 -0.01 -0.12 -0.15 0.19 0.11 0.26 0.17 -0.01 0.01 0.00 0.27 -0.30 -0.02 -0.36 -0.15 -0.17 0.00 0.00 0.00 0.05 0.04 -0.02 -0.01 -0.01 -0.02 0.02 -0.02 -0.01 -0.05 0.01 0.01 -0.00 0.03 0.02 0.03 -0.04 0.01 0.01 0.00 -0.02 0.04 -0.01 0.03 -0.13 -0.06 -0.07 -0.22 0.23 0.16 0.03 -0.13 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.10 0.17 0.18 0.00 -0.00 -0.00 0.13 -0.20 0.02 0.01 -0.00 -0.02 -0.03 0.04 -0.33 -0.00 0.01 0.00 0.11 -0.11 -0.04 -0.00 -0.00 0.00 0.08 0.09 -0.10 0.01 0.01 0.01 0.01 0.24 -0.15 -0.19 -0.19 -0.14 -0.00 0.01 -0.01 0.03 -0.03 -0.00 -0.12 -0.25 0.53 -0.00 0.00 -0.00 -0.01 -0.02 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.01 0.02 -0.01 -0.00 0.02 -0.01 -0.01 0.14 0.06 0.07 -0.05 0.09 0.06 -0.25 0.45 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.00 -0.01 -0.00 0.10 0.07 -0.16 0.01 0.04 -0.01 0.07 -0.06 -0.06 -0.00 -0.00 -0.00 -0.02 -0.00 -0.10 -0.00 -0.01 -0.00 -0.10 0.15 0.02 0.00 0.01 -0.01 0.02 -0.15 0.51 -0.02 -0.00 0.00 0.02 -0.07 0.02 0.13 -0.04 0.00 0.00 0.01 0.00 0.25 -0.22 -0.09 -0.34 -0.21 0.05 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 -0.01 0.01 0.01 0.01 -0.00 0.02 0.00 0.02 -0.02 -0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.06 0.03 -0.03 0.25 0.07 0.18 -0.13 0.13 0.10 0.05 -0.15 -0.01 -0.01 0.00 0.00 0.05 -0.03 -0.08 -0.00 0.01 0.00 -0.11 -0.15 -0.11 -0.01 -0.05 0.01 -0.16 0.16 0.11 0.02 -0.01 -0.02 0.07 0.13 -0.15 -0.00 -0.01 -0.00 -0.21 0.27 0.06 0.00 -0.00 0.00 -0.02 0.04 -0.16 -0.02 -0.02 -0.02 -0.01 -0.29 0.16 0.22 0.22 0.15 -0.00 0.01 -0.01 -0.09 0.09 0.02 0.04 -0.13 0.49 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.04 0.03 -0.01 -0.02 0.00 -0.02 -0.03 -0.01 0.00 0.02 -0.01 0.02 0.01 -0.01 -0.00 0.02 0.02 -0.05 0.05 0.07 -0.01 0.01 -0.02 0.10 0.07 0.03 -0.07 -0.01 -0.01 -0.00 0.03 0.04 0.00 0.02 -0.27 0.00 -0.00 -0.00 -0.01 -0.03 -0.04 0.21 -0.38 -0.08 -0.05 0.01 0.10 0.00 -0.01 0.01 0.03 0.02 0.06 -0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 0.03 0.01 -0.08 -0.03 -0.02 0.01 -0.04 0.00 0.00 0.60 -0.10 0.07 -0.14 -0.17 -0.48 0.01 -0.04 -0.06 -0.06 -0.05 0.06 -0.08 0.06 -0.02 0.09 -0.05 0.03 0.04 0.09 -0.05 -0.02 0.13 0.03 -0.12 0.09 -0.19 -0.04 -0.06 -0.02 -0.03 0.10 0.00 -0.01 -0.01 -0.01 0.11 -0.06 -0.06 0.02 -0.01 -0.00 -0.28 -0.41 -0.25 -0.06 0.03 0.03 -0.35 0.42 0.11 0.02 -0.01 -0.00 0.15 0.19 0.06 -0.01 0.00 0.01 0.15 -0.13 -0.07 -0.00 0.00 -0.01 -0.02 -0.04 0.10 0.02 0.00 0.02 0.11 -0.02 -0.05 -0.09 0.02 0.01 0.01 0.00 0.00 0.05 -0.06 0.01 -0.08 -0.05 0.02 0.01 -0.00 -0.01 -0.17 -0.02 0.01 0.01 -0.02 0.15 0.03 -0.11 0.13 -0.15 -0.08 -0.12 0.22 0.10 0.15 0.10 -0.06 -0.20 -0.22 0.13 0.12 -0.20 0.12 0.21 0.18 -0.06 0.23 -0.07 -0.09 -0.02 0.03 0.12 0.02 -0.00 -0.00 -0.01 0.07 -0.04 -0.04 0.00 -0.00 0.00 -0.06 -0.08 -0.02 -0.09 0.04 0.04 -0.03 0.09 -0.09 0.03 -0.02 0.00 0.07 0.06 -0.02 -0.00 -0.00 -0.01 -0.20 0.19 0.08 -0.01 0.01 -0.00 0.07 0.02 0.10 -0.00 0.00 -0.01 0.00 0.04 -0.05 -0.00 -0.08 -0.06 0.00 -0.00 0.01 0.12 -0.19 0.08 -0.14 0.02 -0.30 0.02 0.00 -0.02 -0.28 -0.06 0.03 0.01 -0.05 0.26 -0.16 -0.04 0.08 0.03 -0.25 -0.06 0.03 0.03 -0.21 -0.02 0.24 0.00 0.08 0.01 0.27 0.09 0.01 0.37 -0.13 0.04 -0.16 0.01 0.10 0.04 -0.10 -0.01 -0.02 -0.00 -0.02 -0.01 0.03 -0.03 0.11 0.00 0.00 -0.00 0.02 0.01 -0.05 -0.07 0.17 0.02 -0.04 -0.02 0.12 0.01 -0.01 -0.02 0.03 0.04 -0.01 0.01 0.00 0.00 0.10 -0.24 0.01 -0.01 0.02 0.00 -0.01 0.00 0.03 -0.01 -0.01 -0.01 -0.02 0.03 -0.05 -0.07 -0.03 -0.03 -0.00 0.01 -0.01 -0.00 0.07 -0.10 -0.05 -0.15 0.40 0.02 0.00 -0.02 -0.31 -0.07 0.04 0.05 0.05 0.21 0.00 -0.03 -0.05 -0.05 -0.06 0.05 -0.06 0.04 -0.03 0.07 -0.04 0.01 0.06 0.11 -0.00 0.04 0.13 0.07 0.07 -0.16 0.21 -0.01 0.04 0.02 -0.04 -0.13 -0.02 0.00 -0.00 -0.00 -0.04 0.02 0.04 -0.02 0.01 0.00 0.27 0.36 0.09 -0.00 0.01 0.00 0.25 -0.37 0.03 -0.01 0.00 0.01 -0.05 -0.04 -0.06 0.01 -0.00 -0.01 -0.14 0.09 0.07 0.00 -0.00 0.00 0.03 0.05 -0.09 -0.04 -0.02 -0.03 -0.18 -0.19 0.21 0.33 0.19 0.15 0.00 -0.01 0.01 -0.03 0.03 -0.01 0.09 0.12 -0.24 -0.00 -0.01 -0.00 -0.06 -0.04 0.02 0.02 0.03 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.00 0.01 0.01 0.01 0.28 0.74 -0.43 0.06 0.05 0.01 -0.10 -0.11 -0.03 0.00 -0.00 -0.00 -0.01 0.00 0.04 -0.01 0.01 0.00 0.11 0.13 -0.04 0.00 0.04 -0.01 0.05 -0.14 0.13 -0.00 0.00 -0.00 -0.02 -0.03 0.01 -0.01 -0.03 0.02 0.02 0.09 -0.05 0.01 0.00 0.00 0.01 0.02 -0.04 0.00 -0.03 0.01 0.04 -0.03 -0.02 -0.19 0.09 0.04 -0.00 -0.00 0.00 -0.00 0.05 -0.08 0.03 0.03 -0.05 0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 0.02 -0.00 -0.01 -0.01 -0.02 -0.01 -0.01 -0.04 -0.00 -0.03 -0.07 -0.19 0.11 0.28 0.16 0.01 -0.41 -0.22 -0.11 -0.00 -0.01 -0.00 0.07 -0.04 0.09 0.01 0.00 -0.02 0.06 0.04 -0.14 0.00 0.16 -0.02 -0.16 -0.10 0.55 -0.01 -0.00 -0.02 0.04 0.03 0.15 0.00 0.01 -0.00 -0.00 -0.02 0.01 0.02 0.01 0.00 -0.04 -0.04 0.03 0.00 0.01 0.01 0.01 0.05 -0.03 0.05 -0.11 -0.05 -0.00 -0.00 0.01 0.04 0.17 -0.36 0.01 0.00 0.02 0.01 0.00 0.00 -0.05 0.02 -0.01 -0.00 -0.02 0.07 0.01 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.02 -0.02 -0.01 -0.02 0.04 -0.01 0.17 -0.03 0.06 0.01 0.00 0.01 0.44 -0.05 -0.13 0.10 0.00 0.03 0.01 -0.01 -0.00 -0.24 0.11 0.21 0.00 0.00 0.01 -0.07 -0.06 0.09 0.03 0.05 -0.02 0.05 0.09 -0.27 -0.01 -0.01 -0.01 -0.09 -0.27 0.33 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.03 -0.00 -0.00 -0.01 -0.02 -0.03 0.03 0.02 0.06 0.04 -0.01 0.02 -0.01 0.07 0.07 -0.24 -0.12 -0.17 0.35 -0.00 -0.01 0.00 -0.01 -0.01 0.01 0.09 0.23 -0.15 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.02 0.00 -0.00 0.27 -0.11 0.10 -0.02 -0.03 0.01 -0.21 0.06 0.08 -0.11 -0.05 -0.03 0.01 -0.01 -0.00 -0.35 0.16 0.18 0.00 0.01 0.01 0.01 -0.05 -0.33 0.01 -0.08 0.00 -0.12 0.08 0.15 0.03 -0.00 -0.00 -0.08 -0.08 -0.28 -0.00 0.00 0.00 0.01 -0.02 -0.00 0.01 -0.00 -0.00 0.12 0.06 0.04 -0.00 0.00 0.01 0.05 -0.02 -0.02 0.04 -0.05 -0.01 -0.00 -0.01 0.00 -0.08 -0.00 0.13 0.11 0.10 -0.13 -0.01 -0.02 0.01 -0.02 -0.02 0.01 0.18 0.44 -0.29 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.06 0.02 -0.02 -0.01 -0.02 0.00 0.04 -0.24 -0.15 -0.09 0.05 -0.02 -0.00 0.00 0.00 0.08 -0.03 -0.06 -0.01 -0.00 0.02 0.16 0.12 -0.35 -0.01 -0.01 0.01 0.06 -0.04 -0.08 -0.00 0.01 0.00 0.03 -0.01 0.20 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.03 -0.01 0.56 0.28 0.23 -0.00 0.00 0.01 0.04 0.01 -0.03 0.02 -0.09 -0.04 -0.03 0.00 -0.02 -0.20 0.11 0.16 0.22 0.05 0.27 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.04 -0.11 0.07 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 0.00 0.02 0.02 -0.00 0.01 0.22 0.13 -0.12 0.14 -0.01 -0.00 -0.00 0.00 -0.01 0.00 0.02 0.02 -0.00 -0.02 -0.23 -0.17 0.58 0.00 0.02 -0.00 -0.04 0.06 -0.00 -0.00 -0.01 0.00 -0.00 0.03 -0.13 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.01 -0.02 -0.01 0.38 0.15 0.33 0.01 -0.00 -0.02 -0.07 0.01 0.04 -0.04 0.12 0.05 -0.02 -0.02 0.01 -0.09 0.20 -0.20 0.20 0.14 -0.07 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.02 0.03 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.07 -0.03 0.02 0.03 0.02 0.00 -0.06 -0.36 -0.21 -0.11 0.07 -0.03 -0.00 -0.00 0.00 -0.04 0.01 -0.00 0.01 -0.01 -0.03 -0.05 0.02 0.40 -0.01 -0.04 0.01 -0.09 -0.15 0.45 0.01 0.02 -0.01 0.08 0.06 0.21 0.00 -0.00 -0.00 -0.02 0.02 0.01 0.01 0.01 -0.02 -0.06 -0.07 0.09 0.00 -0.01 -0.01 -0.09 0.03 0.04 -0.01 0.08 0.03 -0.00 0.02 -0.02 -0.05 -0.19 0.43 -0.05 -0.08 0.17 -0.00 -0.01 0.00 -0.02 -0.00 0.00 0.07 0.16 -0.10 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.04 0.02 -0.01 -0.00 -0.00 -0.00 0.38 0.45 0.17 0.49 0.30 0.14 0.00 -0.01 0.00 -0.04 0.02 0.07 -0.01 -0.01 -0.01 0.03 0.03 -0.10 0.02 0.07 -0.02 -0.09 -0.08 0.31 -0.01 -0.01 -0.02 -0.02 -0.04 0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.06 0.03 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.01 -0.02 -0.09 -0.11 0.32 0.04 0.03 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.05 0.03 -0.05 -0.03 0.13 0.18 0.32 -0.02 -0.23 0.01 -0.26 0.23 -0.24 -0.10 -0.17 -0.05 0.36 0.03 -0.16 0.51 0.06 0.02 0.03 -0.12 -0.00 0.03 -0.11 -0.08 -0.04 0.00 0.00 -0.00 -0.05 0.03 0.02 0.01 0.00 0.00 -0.04 -0.05 -0.04 -0.01 -0.01 0.01 -0.03 0.06 -0.02 0.02 -0.00 -0.00 -0.07 -0.11 -0.14 -0.00 -0.00 -0.00 -0.04 0.05 0.01 0.01 -0.00 0.00 -0.04 -0.03 -0.02 -0.00 -0.00 -0.01 -0.07 0.09 -0.01 -0.05 -0.06 -0.05 0.00 -0.00 0.00 -0.01 0.01 0.01 0.02 0.01 -0.01 -0.00 0.01 -0.01 -0.02 -0.04 0.02 -0.05 -0.12 0.09 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.00 -0.01 0.42 -0.17 0.17 0.01 0.00 0.00 0.02 0.07 0.03 0.14 0.06 0.04 -0.03 -0.01 0.02 0.56 -0.28 -0.30 -0.01 -0.00 -0.00 0.05 0.05 -0.04 0.01 0.09 -0.02 0.04 -0.03 -0.04 -0.02 0.01 0.01 0.10 0.16 0.07 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 -0.02 -0.00 -0.00 0.00 -0.02 -0.00 0.02 0.03 0.02 0.02 -0.00 -0.00 0.00 0.01 0.04 -0.10 0.00 0.00 -0.02 -0.00 -0.00 0.01 -0.08 0.01 -0.00 0.14 0.33 -0.18 0.01 -0.01 -0.02 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.01 0.01 -0.02 0.50 -0.17 0.23 0.00 -0.00 0.00 0.10 0.08 0.02 -0.23 -0.11 -0.07 0.01 0.01 -0.00 0.09 -0.04 -0.05 0.01 0.01 0.00 -0.07 -0.08 0.03 0.01 0.04 -0.00 -0.03 0.07 -0.02 0.00 0.01 0.00 -0.26 -0.39 -0.12 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.02 -0.02 0.02 -0.00 -0.00 0.00 -0.01 -0.02 0.01 0.03 0.04 0.03 -0.00 0.00 -0.01 -0.05 -0.10 0.25 0.01 0.00 0.01 -0.01 0.02 -0.01 0.06 -0.00 0.00 -0.18 -0.38 0.22 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.00 0.01 -0.25 0.09 -0.13 -0.02 -0.01 -0.00 0.25 0.31 0.12 -0.42 -0.23 -0.13 -0.01 -0.01 0.01 0.12 -0.07 -0.05 0.01 0.01 0.01 -0.03 -0.03 0.06 0.01 0.06 -0.01 0.10 0.07 -0.32 -0.02 -0.01 -0.01 0.04 0.05 0.08 -0.00 0.00 0.00 0.02 -0.01 -0.01 0.02 0.01 -0.00 -0.05 -0.04 0.01 -0.00 0.00 -0.00 0.13 -0.10 -0.04 -0.03 -0.01 -0.01 -0.00 -0.00 -0.02 -0.09 -0.17 0.43 0.02 0.01 -0.00 0.01 -0.01 0.01 -0.04 0.01 -0.01 0.10 0.22 -0.12 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.05 -0.02 0.02 -0.08 -0.07 -0.01 -0.05 -0.06 -0.03 0.06 0.04 0.02 0.00 0.00 -0.00 -0.02 0.01 0.01 -0.01 0.01 -0.01 0.01 0.05 0.15 -0.00 -0.01 0.00 0.06 -0.12 0.08 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.09 -0.07 -0.05 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.02 0.02 0.00 0.72 -0.58 -0.21 -0.03 0.03 0.01 0.00 -0.00 0.00 0.01 0.03 -0.07 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.02 -0.03 0.02 0.01 0.21 0.04 -0.03 -0.06 -0.00 -0.01 -0.01 -0.01 0.03 -0.05 -0.02 0.01 0.00 0.03 -0.19 0.04 -0.38 -0.01 -0.00 -0.00 -0.04 -0.12 -0.06 0.06 0.05 0.02 -0.01 -0.00 0.01 0.28 -0.14 -0.17 0.00 0.01 -0.00 -0.05 -0.06 -0.02 0.01 0.05 -0.01 -0.08 0.01 0.16 0.01 0.03 0.01 -0.39 -0.56 -0.22 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.03 -0.02 0.01 0.00 0.00 -0.00 0.02 -0.00 -0.01 -0.03 -0.03 -0.02 0.00 0.00 0.00 0.01 0.02 -0.06 -0.01 -0.01 0.02 0.00 -0.01 0.01 -0.02 0.03 -0.02 0.07 0.15 -0.10 0.71 -0.02 0.36 -0.09 -0.08 -0.02 -0.16 -0.00 -0.16 -0.11 0.08 0.01 -0.06 0.01 -0.02 0.12 -0.09 -0.23 0.07 0.01 0.06 0.02 0.04 0.02 -0.03 -0.00 -0.01 0.00 0.00 -0.00 -0.11 0.06 0.07 -0.00 -0.00 0.00 0.02 0.03 0.02 -0.00 -0.02 0.00 0.04 -0.02 -0.05 -0.01 -0.01 -0.00 0.15 0.23 0.08 -0.01 -0.00 -0.01 -0.02 0.06 -0.00 0.00 -0.00 -0.00 -0.05 -0.02 0.00 -0.00 0.01 -0.00 0.14 -0.09 -0.05 -0.05 -0.04 -0.04 -0.01 0.01 0.01 0.03 -0.04 0.01 -0.02 0.01 -0.12 -0.00 0.00 0.00 0.04 0.02 -0.01 -0.05 -0.09 0.04 -0.06 0.27 0.04 -0.02 -0.06 -0.00 0.01 -0.02 0.00 0.04 -0.06 -0.02 -0.02 -0.02 -0.01 0.44 -0.22 -0.02 -0.01 0.00 -0.01 -0.02 0.12 0.07 -0.07 -0.03 -0.02 0.01 0.00 -0.01 -0.24 0.12 0.14 -0.00 -0.01 0.00 0.04 0.05 0.01 -0.01 -0.05 0.01 0.06 -0.01 -0.13 -0.01 -0.02 -0.01 0.36 0.53 0.18 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.00 0.00 -0.05 -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 -0.02 -0.01 0.05 0.00 0.00 -0.01 -0.01 0.01 -0.00 0.07 0.01 -0.00 -0.10 -0.21 0.12 -0.37 -0.14 0.76 0.04 0.05 -0.03 -0.01 0.00 -0.06 0.05 -0.03 -0.04 0.17 0.08 -0.36 0.06 0.15 0.08 -0.01 -0.01 -0.00 0.02 -0.02 -0.02 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.05 -0.03 -0.03 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.14 -0.12 -0.06 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.00 0.00 0.00 0.03 0.01 -0.00 -0.01 -0.01 -0.01 0.08 -0.02 0.02 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.02 0.00 -0.03 -0.03 0.00 0.01 0.03 -0.02 0.04 0.09 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.05 -0.05 -0.34 0.23 0.90 -0.00 -0.00 -0.00 0.03 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 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 -0.03 -0.04 -0.03 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 0.02 -0.01 -0.03 0.03 0.03 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.05 -0.05 0.02 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 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 0.01 0.04 0.01 -0.01 -0.00 0.00 0.00 -0.01 0.04 -0.04 0.31 -0.11 0.53 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.12 -0.49 0.12 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -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 0.02 0.04 -0.05 0.03 0.03 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.01 0.02 -0.34 0.10 -0.06 -0.11 -0.21 -0.37 0.00 -0.00 0.00 -0.00 -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 0.04 0.00 -0.01 -0.00 0.00 0.00 -0.01 0.02 -0.03 0.24 -0.09 0.37 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.11 -0.32 0.09 0.01 -0.01 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 -0.01 -0.02 0.02 -0.02 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.01 -0.04 0.49 -0.14 0.08 0.17 0.33 0.52 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.05 -0.19 -0.03 -0.16 0.02 -0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.03 0.00 0.01 0.00 -0.04 -0.05 -0.01 -0.01 -0.03 0.01 0.04 -0.06 0.01 -0.00 0.00 0.00 0.00 0.01 -0.02 0.02 -0.01 0.00 -0.19 0.13 0.10 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.03 0.05 -0.01 -0.21 -0.46 0.52 -0.36 -0.35 -0.27 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 -0.01 -0.02 -0.03 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.02 0.50 0.08 0.44 0.01 -0.01 -0.01 0.03 -0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 -0.00 0.02 -0.03 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.06 0.02 -0.01 0.48 -0.34 -0.26 -0.00 0.00 -0.00 -0.00 -0.02 0.04 0.01 0.02 -0.01 -0.12 -0.15 0.21 -0.12 -0.13 -0.10 -0.00 0.00 -0.00 0.02 -0.02 -0.00 0.02 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 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 0.06 -0.03 -0.03 -0.31 0.49 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.00 -0.07 -0.08 -0.01 0.00 0.01 -0.00 0.06 -0.08 0.01 -0.00 0.00 0.01 0.01 0.03 -0.07 -0.00 0.00 -0.00 0.03 -0.02 -0.02 0.02 -0.04 0.03 0.05 0.19 -0.49 0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.04 -0.01 0.00 -0.30 0.30 0.09 -0.33 -0.16 -0.12 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.01 -0.05 0.03 0.03 -0.23 0.38 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.01 -0.00 0.04 0.05 0.04 -0.00 -0.01 0.00 -0.04 0.06 -0.00 0.00 0.00 -0.01 -0.01 -0.03 0.06 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.03 0.02 -0.01 0.12 -0.40 0.00 0.00 -0.00 -0.00 -0.02 0.02 -0.01 -0.01 -0.01 -0.05 0.01 -0.00 0.40 -0.40 -0.12 0.44 0.22 0.15 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -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 0.00 0.01 -0.12 0.07 0.07 -0.02 0.03 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.02 0.00 -0.06 -0.01 0.39 0.50 0.21 -0.00 -0.02 0.00 -0.39 0.54 -0.04 0.01 -0.00 -0.01 -0.03 -0.09 0.13 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.01 0.02 -0.03 0.00 0.01 -0.00 -0.00 -0.08 0.06 -0.04 -0.04 -0.03 0.01 -0.00 0.00 -0.10 0.10 0.02 -0.11 -0.05 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 0.02 0.00 0.00 0.00 -0.54 0.25 0.26 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.03 -0.01 0.03 -0.00 0.02 0.00 -0.10 -0.13 -0.05 -0.01 -0.03 0.01 0.10 -0.14 0.01 0.03 0.00 -0.05 -0.03 -0.27 0.65 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.05 0.06 -0.01 -0.05 -0.01 -0.05 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.03 0.01 0.21 0.49 -0.06 0.03 -0.03 -0.03 0.00 -0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.00 -0.03 -0.07 0.00 0.00 -0.00 0.00 -0.06 0.05 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 -0.03 -0.03 0.46 0.37 0.54 -0.00 0.02 -0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.02 0.02 0.20 -0.10 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.02 -0.00 -0.16 -0.38 0.05 0.01 -0.02 -0.02 -0.03 0.04 -0.05 -0.00 0.00 0.00 -0.01 -0.02 0.00 0.16 0.36 -0.01 0.00 -0.00 0.00 -0.03 0.02 -0.01 -0.03 -0.01 -0.03 -0.03 -0.02 -0.01 -0.03 0.02 0.01 0.50 -0.31 -0.09 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.02 0.23 0.19 0.27 -0.00 0.01 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 0.01 -0.03 -0.03 -0.33 0.15 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.03 0.00 0.18 0.41 -0.06 -0.00 0.00 0.00 -0.01 0.04 -0.08 0.01 0.00 -0.03 -0.01 -0.03 0.00 0.25 0.53 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.02 -0.05 0.09 0.06 0.03 0.02 -0.01 0.00 -0.30 0.18 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 -0.05 -0.04 -0.06 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.02 0.02 0.01 0.00 -0.01 -0.00 0.03 -0.01 -0.00 0.01 -0.02 -0.03 -0.48 0.22 0.04 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.13 0.31 -0.05 -0.01 0.02 0.02 -0.04 0.07 -0.10 -0.01 -0.01 0.06 -0.01 -0.03 0.00 0.19 0.42 -0.01 -0.00 0.00 0.00 0.05 -0.03 0.01 -0.02 -0.01 -0.02 -0.04 -0.03 -0.02 -0.02 0.01 0.01 0.41 -0.26 -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 0.01 0.01 0.01 -0.19 -0.15 -0.23 0.00 -0.01 0.03 -0.00 -0.00 -0.00 0.03 0.03 0.02 -0.00 -0.00 0.00 -0.03 0.01 -0.00 -0.01 0.04 0.05 0.49 -0.23 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.10 0.24 -0.03 0.00 -0.00 -0.00 -0.03 0.05 -0.08 -0.13 -0.07 0.60 0.01 0.02 -0.00 -0.13 -0.29 0.00 0.00 0.02 0.01 0.14 -0.11 0.03 0.01 0.01 0.02 -0.21 -0.14 -0.09 -0.01 0.00 0.01 0.20 -0.12 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.04 0.04 -0.05 -0.04 0.00 0.00 0.00 -0.05 -0.04 -0.06 -0.00 -0.01 0.01 -0.02 -0.01 -0.01 0.26 0.24 0.14 0.01 -0.03 -0.01 0.02 -0.01 -0.00 0.01 -0.02 -0.02 -0.29 0.14 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.02 -0.00 -0.15 -0.34 0.05 0.01 -0.02 -0.02 -0.03 0.08 -0.14 -0.09 -0.04 0.40 -0.01 -0.02 0.00 0.14 0.31 -0.01 -0.00 0.00 0.00 0.04 -0.04 0.01 -0.02 -0.01 -0.02 0.01 0.01 -0.00 0.03 -0.02 0.00 -0.37 0.22 0.07 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.02 0.04 -0.05 -0.03 -0.01 -0.01 -0.01 0.12 0.10 0.14 -0.00 0.01 -0.02 -0.02 -0.01 -0.01 0.28 0.26 0.15 0.02 -0.05 -0.02 -0.02 0.01 0.00 -0.01 0.02 0.02 0.31 -0.15 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.03 0.00 0.01 -0.02 -0.02 0.06 -0.14 0.23 -0.12 -0.06 0.52 -0.00 -0.01 0.00 0.06 0.12 -0.00 -0.01 0.01 0.00 0.17 -0.14 0.03 -0.01 -0.00 -0.01 -0.07 -0.05 -0.04 0.00 0.01 -0.02 -0.07 0.05 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.02 -0.01 -0.00 -0.00 -0.00 0.03 0.02 0.03 -0.00 -0.00 -0.00 0.03 0.02 0.02 -0.50 -0.45 -0.27 -0.03 0.09 0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.03 -0.00 -0.01 0.01 0.01 0.14 -0.37 0.62 -0.04 -0.02 0.18 -0.00 -0.00 0.00 0.02 0.04 -0.00 -0.01 -0.03 -0.01 -0.18 0.13 -0.04 -0.00 -0.00 -0.00 0.41 0.28 0.17 -0.01 0.03 -0.04 0.09 -0.05 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 -0.04 -0.02 0.00 0.00 0.00 -0.02 -0.02 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.19 0.17 0.10 -0.02 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.07 -0.07 -0.08 0.08 -0.20 0.33 0.07 0.04 -0.30 -0.00 -0.00 0.00 0.03 0.07 -0.00 -0.03 0.04 -0.00 0.61 -0.49 0.12 -0.01 -0.00 -0.01 -0.17 -0.10 -0.07 -0.00 0.01 -0.02 -0.02 0.02 -0.01 -0.01 0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 0.02 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.04 0.04 0.05 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 0.15 0.13 0.08 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.07 -0.07 -0.08 -0.08 0.20 -0.34 -0.02 -0.01 0.08 0.00 0.01 -0.00 -0.06 -0.13 0.00 -0.06 -0.01 -0.02 0.32 -0.28 0.06 0.01 0.00 0.02 0.58 0.43 0.25 0.00 -0.01 0.02 0.09 -0.07 -0.01 -0.01 0.00 0.00 0.01 0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 0.02 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.06 -0.06 -0.03 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.54 0.53 0.57 -0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.13 -0.11 0.02 0.00 0.00 0.00 0.04 0.04 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.04 -0.03 -0.02 -0.11 -0.07 -0.19 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.06 0.04 0.05 -0.01 -0.02 0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -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 0.02 -0.00 -0.03 0.06 -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 0.01 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 -0.02 0.03 -0.05 -0.02 -0.54 0.76 0.26 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 0.03 0.03 0.02 0.11 -0.20 -0.07 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.03 -0.05 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 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 -0.01 -0.03 0.01 -0.01 -0.00 -0.13 0.18 0.06 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.05 -0.02 0.08 0.04 0.03 -0.46 0.80 0.28 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -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 -0.14 0.11 0.11 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.03 -0.02 -0.06 0.55 0.24 0.76 0.00 -0.00 -0.00 -0.02 0.03 0.01 -0.00 0.00 -0.00 0.01 0.01 0.01 -0.00 -0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.02 -0.02 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.03 -0.06 0.04 0.04 0.02 -0.13 -0.47 0.87 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 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 0.01 -0.00 -0.00 -0.00 -0.03 -0.01 -0.04 0.02 0.06 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.51 0.07 0.72 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.02 0.00 -0.25 -0.36 0.02 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.02 0.01 0.03 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.26 0.04 0.36 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.03 -0.05 -0.01 0.51 0.73 -0.07 0.02 -0.01 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 11.00931 18.99840 18.99840 18.99840 15.99491 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 229.09177 3964.45509 4336.92524 5226.92591 0.99523 0.09094 0.03545 -0.09023 0.9957 -0.02109 -0.03722 0.01779 0.99915 asymmetric 1 0.02185 0.01997 0.01657 0.45523 0.41613 0.34528 587589.7 34.39 48.19 57.51 78.42 84.43 89.76 99.24 106.17 121.67 127.48 155.61 178.55 199.35 217.39 226.03 248.34 251.82 269.17 273.41 295.45 305.30 308.17 322.94 350.02 378.86 429.73 440.89 502.64 527.47 538.11 576.42 598.98 612.22 626.44 651.65 662.74 695.83 721.75 738.56 742.91 763.36 768.68 776.75 851.84 899.01 915.59 964.11 980.36 1045.71 1067.81 1069.12 1145.55 1199.40 1234.17 1302.78 1331.65 1347.01 1512.66 1805.92 2334.45 2336.50 2337.59 2367.05 2374.69 2385.13 2389.63 2413.17 4784.78 4810.84 4894.61 4911.77 4963.15 4971.53 5034.57 5082.11 5112.67 5149.62 5209.58 5332.45 5353.42 5391.13 5502.65 5509.98 5513.06 0.223801 0.250093 0.251038 0.167418 -1012.370228 -1012.343936 -1012.342991 -1012.426611 156.936 89.484 175.993 0.000 0.000 0.000 0.889 2.981 42.189 0.889 2.981 32.863 155.159 83.522 100.941 1 0.593 1.985 6.280 2 0.594 1.983 5.611 3 0.594 1.981 5.260 4 0.596 1.976 4.647 5 0.596 1.974 4.501 6 0.597 1.972 4.380 7 0.598 1.969 4.182 8 0.599 1.966 4.050 9 0.601 1.960 3.782 10 0.601 1.957 3.691 11 0.606 1.943 3.302 12 0.610 1.929 3.036 13 0.614 1.915 2.824 14 0.619 1.901 2.658 15 0.621 1.895 2.584 16 0.626 1.876 2.407 17 0.627 1.873 2.381 18 0.632 1.858 2.257 19 0.633 1.854 2.228 20 0.640 1.832 2.085 21 0.643 1.822 2.025 22 0.644 1.819 2.008 23 0.649 1.804 1.923 24 0.659 1.774 1.779 25 0.670 1.740 1.640 26 0.692 1.676 1.424 27 0.697 1.661 1.382 28 0.727 1.577 1.169 29 0.740 1.541 1.094 30 0.745 1.525 1.063 31 0.766 1.469 0.960 32 0.780 1.435 0.905 33 0.787 1.415 0.873 34 0.796 1.393 0.841 35 0.811 1.354 0.787 36 0.818 1.337 0.764 37 0.840 1.286 0.700 38 0.857 1.246 0.654 39 0.868 1.220 0.626 40 0.871 1.214 0.618 41 0.886 1.182 0.586 42 0.889 1.174 0.578 43 0.895 1.162 0.566 44 0.950 1.049 0.464 0.984749e-77 -77.006674 -177.314420 0.860185e+26 25.934592 59.716604 0.212915e-91 -91.671794 -211.082106 1 0.866496e+01 0.937767 2.159288 2 0.618087e+01 0.791050 1.821460 3 0.517618e+01 0.714009 1.644067 4 0.379081e+01 0.578732 1.332580 5 0.351968e+01 0.546503 1.258370 6 0.330917e+01 0.519719 1.196697 7 0.299062e+01 0.475762 1.095482 8 0.279351e+01 0.446151 1.027300 9 0.243364e+01 0.386256 0.889387 10 0.232100e+01 0.365675 0.841997 11 0.189447e+01 0.277489 0.638942 12 0.164517e+01 0.216210 0.497842 13 0.146811e+01 0.166759 0.383977 14 0.134161e+01 0.127626 0.293871 15 0.128798e+01 0.109909 0.253074 16 0.116657e+01 0.066911 0.154067 17 0.114952e+01 0.060517 0.139345 18 0.107094e+01 0.029765 0.068537 19 0.105319e+01 0.022508 0.051827 20 0.969011e+00 -0.013671 -0.031480 21 0.935199e+00 -0.029096 -0.066996 22 0.925740e+00 -0.033511 -0.077162 23 0.879598e+00 -0.055716 -0.128290 24 0.804796e+00 -0.094314 -0.217166 25 0.736412e+00 -0.132879 -0.305966 26 0.637205e+00 -0.195721 -0.450665 27 0.618353e+00 -0.208763 -0.480696 28 0.528340e+00 -0.277087 -0.638016 29 0.497749e+00 -0.302990 -0.697659 30 0.485447e+00 -0.313859 -0.722686 31 0.444684e+00 -0.351948 -0.810391 32 0.422963e+00 -0.373698 -0.860471 33 0.410906e+00 -0.386257 -0.889390 34 0.398495e+00 -0.399577 -0.920059 35 0.377723e+00 -0.422826 -0.973593 36 0.369058e+00 -0.432906 -0.996803 37 0.344742e+00 -0.462505 -1.064958 38 0.327151e+00 -0.485252 -1.117333 39 0.316367e+00 -0.499808 -1.150852 40 0.313650e+00 -0.503554 -1.159476 41 0.301273e+00 -0.521040 -1.199739 42 0.298158e+00 -0.525553 -1.210131 43 0.293505e+00 -0.532385 -1.225861 44 0.254260e+00 -0.594721 -1.369396 0.185983e+12 11.269472 25.948919 1 0.917938e+01 0.962813 2.216959 2 0.670106e+01 0.826144 1.902266 3 0.570027e+01 0.755895 1.740513 4 0.432364e+01 0.635850 1.464098 5 0.405502e+01 0.607992 1.399954 6 0.384673e+01 0.585092 1.347223 7 0.353213e+01 0.548037 1.261902 8 0.333791e+01 0.523474 1.205344 9 0.298447e+01 0.474867 1.093422 10 0.287424e+01 0.458524 1.055790 11 0.245935e+01 0.390820 0.899895 12 0.221947e+01 0.346249 0.797268 13 0.205092e+01 0.311949 0.718288 14 0.193175e+01 0.285952 0.658428 15 0.188163e+01 0.274533 0.632136 16 0.176921e+01 0.247778 0.570531 17 0.175355e+01 0.243919 0.561644 18 0.168191e+01 0.225803 0.519930 19 0.166585e+01 0.221637 0.510338 20 0.159040e+01 0.201508 0.463988 21 0.156047e+01 0.193255 0.444987 22 0.155214e+01 0.190930 0.439633 23 0.151178e+01 0.179488 0.413286 24 0.144747e+01 0.160609 0.369816 25 0.139011e+01 0.143050 0.329385 26 0.130996e+01 0.117257 0.269994 27 0.129521e+01 0.112341 0.258674 28 0.122742e+01 0.088994 0.204916 29 0.120552e+01 0.081173 0.186908 30 0.119689e+01 0.078055 0.179728 31 0.116914e+01 0.067865 0.156266 32 0.115490e+01 0.062545 0.144016 33 0.114718e+01 0.059632 0.137308 34 0.113937e+01 0.056666 0.130479 35 0.112664e+01 0.051784 0.119238 36 0.112145e+01 0.049781 0.114625 37 0.110733e+01 0.044276 0.101950 38 0.109752e+01 0.040412 0.093051 39 0.109168e+01 0.038096 0.087720 40 0.109023e+01 0.037520 0.086393 41 0.108375e+01 0.034930 0.080428 42 0.108215e+01 0.034287 0.078950 43 0.107978e+01 0.033335 0.076757 44 0.106094e+01 0.025689 0.059151 0.100000e+01 0.000000 0.000000 0.136291e+09 8.134468 18.730305 0.339353e+07 6.530651 15.037381 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6836 -5.3546 1.3135 8.6641 -121.2746 -116.2456 -100.8740 13.4227 7.7158 5.3296 -8.4765 -3.4475 11.9241 13.4227 7.7158 5.3296 -125.7976 -100.7901 27.3834 -15.8364 11.2751 -40.1281 29.0083 -24.9224 -33.9728 -26.9059 -2363.5012 -1932.8912 -1003.1418 203.0620 9.9039 49.1888 110.3664 42.4133 -47.8053 -654.8989 -565.4569 -580.8620 117.3463 32.2022 25.0075 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.594029 1.301E-9 8.025E-6 0.2238011 0.2500935 -1012.3439355 -1012.3429913 -1012.4266114 9.4144559,-5.2924628,-4.1219931,9.6966157,-3.7758925,5.9614006 C01 [X(B1F3H17O9)] -2.4005867 1.3522227 2.0069934 2.2520324 0.0269988 0.0665525 -0.0413237 2.4438571 0.1130692 0.0887821 0.0939823 2.3553739 -0.8618804 -0.0055813 0.3688389 0.0149039 -0.6719654 0.0391215 0.3601344 0.0565893 -1.1816381 -1.2440458 -0.0744112 -0.3056105 -0.0584686 -0.7010089 0.0111468 -0.3133732 0.0164993 -0.8065553 -0.756023 0.0993282 -0.1274911 0.1294241 -1.1695102 0.3215063 -0.1208527 0.333666 -0.8519724 -1.2564881 0.0095288 0.03694 0.0009611 -1.5633098 -0.2436109 0.0614271 -0.2643027 -1.3140562 0.6146457 -0.1127181 -0.3026232 -0.1210407 0.388438 0.1005352 -0.3230579 0.0904187 0.8819315 0.3593553 0.0281776 -0.0311538 -0.0380214 0.7402337 -0.0783627 -0.0109304 -0.0474377 0.4381994 0.446186 0.0957615 0.1354995 0.057399 0.4924607 0.1655301 0.1036017 0.2085986 0.684822 0.4588711 0.1080605 0.0786761 0.1271656 0.7051673 0.2789344 0.0655408 0.2265696 0.5586732 -0.9506591 0.1594004 0.1796241 0.1556273 -1.0181186 0.1299562 0.2149553 0.1346537 -0.9331721 0.6766128 -0.0490251 -0.3686598 -0.0443253 0.4270599 0.0189046 -0.3523844 0.0314081 0.7044046 -1.0821156 -0.013664 -0.0940903 -0.0068663 -1.0590544 -0.0940976 -0.0980285 -0.104953 -0.9903476 0.4563255 -0.1216176 0.1665586 -0.0880293 0.5649719 -0.1635932 0.1212225 -0.1580621 0.5964731 0.3482408 -0.0298374 -0.0245938 -0.0331471 0.4215687 -0.0162399 -0.0832502 -0.0291356 0.3225575 0.8142561 0.0695437 -0.1445964 0.037815 0.4177627 0.0220136 -0.0865837 0.011458 0.3921828 -1.2407123 0.0473199 0.099901 0.0549839 -0.9841928 0.087105 0.1275898 0.0437163 -1.1949091 0.5014768 -0.2250152 0.0859655 -0.1994053 0.7967253 -0.2476035 0.0953454 -0.2817007 0.4946918 -0.7971424 -0.0584965 0.0398734 -0.0505796 -0.9806055 -0.0102858 0.0442934 -0.0091599 -0.9035997 0.5316797 -0.0016469 0.0408215 0.0804369 0.3837661 0.0375295 0.0054198 0.012891 0.4356111 -1.1460365 -0.0619717 0.0757653 -0.0610827 -1.0413564 -0.0909353 0.0601659 -0.0898983 -0.8639926 0.4245475 0.0190013 -0.0728981 0.0145003 0.5216365 -0.1678325 -0.0653384 -0.1007362 0.5130737 -1.1360718 -0.069549 -0.1365999 -0.0400478 -1.1189079 0.2414633 -0.1153563 0.2508715 -0.7882544 1.0245828 0.2442326 0.0371883 0.2599535 0.4988234 -0.0398663 0.0480553 -0.0421541 0.3374546 0.3891873 0.0175647 0.0554001 -0.0090344 0.3936312 -0.0466049 0.01222 -0.062156 0.3118392 -1.0302953 -0.1061976 0.0250526 -0.1315221 -0.8985242 -0.1638961 0.0243802 -0.1175559 -1.0420641 0.8720745 0.0266332 -0.1075152 0.0657595 0.3765951 0.0174236 -0.1368702 0.0285019 0.4501982 0.3784036 0.0404904 0.0022363 -0.0134591 0.4692141 -0.0658252 0.0564625 -0.0727281 0.5299457 -0.8031428 0.2270967 0.0997519 0.1954329 -0.980361 0.0511073 0.1115007 0.0549963 -1.1341046 0.2960009 -0.0683751 0.002522 -0.0188618 0.3706883 0.0088977 -0.0212749 0.0049264 0.429643 0.4601343 -0.2210319 0.1186647 -0.239148 0.7743153 -0.2154906 0.1262039 -0.2197669 0.567591 120.5469854|0.0301953|118.471558|-0.7654517|-1.8700712|118.5550247 -0.000008952 0.000017514 0.000025562 0.000003686 0.000002672 -0.000002398 -0.000006336 0.000002838 0.000004855 -0.000003368 -0.000003772 -0.000006967 0.000005494 -0.000002792 -0.000034694 0.000000985 -0.000008371 0.000006051 0.000002139 -0.000001751 -0.000015025 0.000004826 0.000011071 -0.000001550 -0.000003347 0.000003762 -0.000002778 0.000004701 0.000002681 0.000007080 0.000009708 0.000001773 0.000006458 0.000001072 -0.000012646 0.000003593 0.000003972 -0.000002405 -0.000000854 0.000000087 0.000004304 0.000008636 0.000006566 0.000002103 -0.000006408 -0.000007836 -0.000011076 0.000007228 0.000002022 0.000005497 0.000006198 -0.000003447 -0.000005756 -0.000007906 -0.000001987 -0.000007836 -0.000002650 -0.000015286 0.000015609 0.000006493 0.000001091 -0.000013987 -0.000013918 -0.000002425 0.000000251 0.000012814 -0.000002654 -0.000008104 -0.000000512 0.000006685 -0.000006967 -0.000006685 -0.000006102 0.000012333 -0.000001424 -0.000002270 0.000002883 -0.000000611 -0.000002664 -0.000001574 0.000004255 -0.000003087 0.000000930 -0.000002502 0.000007687 -0.000001723 0.000001269 0.000009040 0.000002542 0.000006390 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0423,-1.4708,-.0145;.8594,-1.5276,-1.118;-1.3728,-1.5954,-.5281;.2112,-2.612,.8094;.1553,-.2417,.6966;-.359,-.1975,1.535;3.0783,-1.2245,1.1315;-1.329,1.686,-1.2276;1.2932,1.1268,-2.6657;-2.6743,2.2388,1.6771;-2.11,2.2352,.871;1.7624,2.4216,-1.4347;2.2152,1.8636,-.7719;-3.5551,1.9941,1.3675;.8448,2.4718,-1.1007;-.8858,2.0493,-.4339;-.4849,1.2445,-.0308;3.0651,-2.1589,1.4066;2.1427,-2.4234,1.2711;.9656,.3674,-3.1938;1.019,-.3757,-2.5708;2.7199,.6378,.608;1.7772,.3671,.7217;2.9273,1.1739,1.3838;-1.7948,.4427,-2.5841;-.8749,.4514,-2.9238;-1.7982,-.2974,-1.9561;-1.3644,.1551,2.9466;-1.9709,-.5805,3.0966;-1.9154,.8698,2.5536; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0423,-1.4708,-.0145;.8594,-1.5276,-1.118;-1.3728,-1.5954,-.5281;.2112,-2.612,.8094;.1553,-.2417,.6966;-.359,-.1975,1.535;3.0783,-1.2245,1.1315;-1.329,1.686,-1.2276;1.2932,1.1268,-2.6657;-2.6743,2.2388,1.6771;-2.11,2.2352,.871;1.7624,2.4216,-1.4347;2.2152,1.8636,-.7719;-3.5551,1.9941,1.3675;.8448,2.4718,-1.1007;-.8858,2.0493,-.4339;-.4849,1.2445,-.0308;3.0651,-2.1589,1.4066;2.1427,-2.4234,1.2711;.9656,.3674,-3.1938;1.019,-.3757,-2.5708;2.7199,.6378,.608;1.7772,.3671,.7217;2.9273,1.1739,1.3838;-1.7948,.4427,-2.5841;-.8749,.4514,-2.9238;-1.7982,-.2974,-1.9561;-1.3644,.1551,2.9466;-1.9709,-.5805,3.0966;-1.9154,.8698,2.5536; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF104 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1069.0504614756 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0333975397 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.426272 0.000000 1.431553 2.309826 0.000000 1.430142 2.304578 2.308936 0.000000 1.433690 2.332851 2.380660 2.373644 0.000000 2.030429 3.208205 2.690443 2.584843 0.984636 0.000000 3.333525 3.174205 4.764856 3.201418 3.114338 3.610117 0.000000 3.618394 3.889557 3.355459 4.999435 3.101887 3.481479 5.784572 0.000000 3.944648 3.103094 4.368886 5.217804 3.804279 4.704250 4.809798 3.042538 0.000000 4.852832 5.872468 4.610693 5.710437 3.888561 3.363962 6.736835 3.248492 5.986476 0.000000 4.335205 5.189650 4.144273 5.374680 3.361115 3.070033 6.241508 2.305532 5.031748 0.984048 0.000000 4.519418 4.063499 5.175703 5.725313 3.770681 4.492135 4.648791 3.184484 1.847270 5.422236 4.510639 0.000000 4.097367 3.668507 4.989768 5.152390 3.291158 4.024516 3.728834 3.577843 2.231497 5.481414 4.641618 0.977610 0.000000 5.123952 6.169948 4.608741 5.975975 4.383614 3.878940 7.376843 3.432910 6.365949 0.965246 1.546993 6.025854 6.155581 0.000000 4.184655 3.999496 4.667781 5.467625 3.326949 3.939726 4.861496 2.315008 2.111801 4.489368 3.560068 0.977761 1.534957 5.067505 0.000000 3.643945 4.038294 3.678311 4.947362 2.758674 3.033506 5.374226 0.978981 3.252695 2.773279 1.798862 2.855341 3.124896 3.220792 1.902127 0.000000 2.751188 3.267085 3.016771 4.007841 1.774143 2.132353 4.488135 1.529683 3.180956 2.949408 2.106091 2.899450 2.867604 3.455921 2.102175 0.985341 0.000000 3.485557 3.411345 4.873920 2.950694 3.556230 3.948189 0.974137 6.405532 5.524432 7.235583 6.810065 5.545381 4.652806 7.815127 5.714884 6.058525 5.123633 0.000000 2.708252 2.856068 4.034997 1.994860 3.006651 3.359055 1.527149 5.931610 5.368804 6.716033 6.320520 5.562400 4.749464 7.210359 5.592259 5.664266 4.696048 0.969071 0.000000 3.808352 2.812728 4.053039 5.046984 4.020322 4.943294 5.070131 3.296999 0.981206 6.362176 5.428688 2.819450 3.108954 6.624867 2.970601 3.724724 3.588631 5.652818 5.395361 0.000000 2.976669 1.860875 3.373576 4.132705 3.382269 4.334596 4.320654 3.401219 1.530235 6.206543 5.334183 3.109434 3.111468 6.484512 3.209391 3.751696 3.367288 4.815181 4.496197 0.971239 0.000000 3.530440 3.336129 4.798785 4.110406 2.712672 3.322200 1.967438 4.567531 3.604469 5.727450 5.094013 2.876007 1.913483 6.464725 3.130381 4.009856 3.323697 2.928927 3.184979 4.195817 3.745032 0.000000 2.689033 2.795914 3.916147 3.366770 1.732587 2.354518 2.096209 3.897218 3.505206 4.922589 4.315383 2.978479 2.159221 5.612309 2.936053 3.355110 2.540320 2.916935 2.867504 3.998826 3.459425 0.987371 0.000000 4.215283 4.222964 5.460348 4.694667 3.187507 3.564219 2.416346 5.019833 4.367119 5.709508 5.173428 3.295142 2.372781 6.534197 3.492054 4.313986 3.694516 3.335692 3.683592 5.045172 4.656391 0.965519 1.553041 0.000000 3.651813 3.616120 2.925669 4.987102 3.877398 4.408948 6.350769 1.898098 3.163830 4.707208 3.905138 4.229716 4.624140 4.595743 3.644879 2.833846 2.979635 6.805335 6.211373 2.827901 2.930413 5.532647 4.867605 6.211072 0.000000 3.584990 3.191389 3.190124 4.949808 3.827365 4.535241 5.906057 2.146539 2.285396 5.253696 4.371251 3.613079 4.021602 5.289505 3.219187 2.958533 3.025013 6.410090 5.913315 1.862065 2.096537 5.042907 4.508951 5.790879 0.980643 0.000000 2.868712 3.046060 1.976073 4.128253 3.294801 3.777424 5.845732 2.164433 3.476853 4.516646 3.808367 4.510302 4.709509 4.402695 3.922490 2.942187 2.794462 6.198709 5.519502 3.100448 2.884559 5.278494 4.516173 5.970774 0.970749 1.532919 0.000000 3.627589 4.929305 3.890762 3.834955 2.743990 1.768494 4.993567 4.446197 6.285296 2.769317 3.031671 5.840293 5.436876 3.267208 5.160223 3.904423 3.290116 5.229400 4.664361 6.571065 6.033576 4.731118 3.855454 4.679635 5.554893 5.898211 4.942560 0.000000 3.767005 5.164322 3.811290 3.757564 3.224172 2.276629 5.456230 4.924154 6.839058 3.233905 3.591805 6.594072 6.201757 3.482529 5.904351 4.534004 3.913930 5.541487 4.863169 7.006468 6.410948 5.447985 4.537154 5.477553 5.774797 6.205703 5.063478 0.965118 0.000000 3.947385 5.189232 3.983552 4.437045 2.995300 2.144515 5.598756 3.912486 6.132104 1.793971 2.175690 5.642760 5.395270 2.315069 4.851713 3.372909 2.977549 5.940889 5.381340 6.448712 6.035045 5.032452 4.152588 4.991322 5.156866 5.591044 4.659735 0.984282 1.549579 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7891,-.5558,-1.1083;1.4811,.6912,-1.1271;-.1971,-.5261,-2.1456;1.7328,-1.5783,-1.4388;.2116,-.7581,.1882;-.1812,-1.6544,.2967;3.1283,-.5868,1.2665;-2.2323,1.1361,-.059;.1031,3.0408,.3593;-3.4999,-1.7155,.8436;-3.0918,-.8208,.8055;-.2798,2.47,2.0739;.4505,1.8331,2.2033;-4.0507,-1.7735,.0531;-1.0141,1.9112,1.7506;-2.0761,.6637,.7842;-1.2447,.1693,.5966;3.7106,-1.1289,.7043;3.1473,-1.3627,-.0488;.2952,3.1849,-.5921;.8262,2.4077,-.8315;1.6678,.3568,2.187;1.1034,-.11,1.5248;1.5314,-.1159,3.0177;-1.8843,1.8372,-1.7881;-1.185,2.4201,-1.4236;-1.3994,1.0395,-2.0544;-1.1245,-3.1186,.6033;-1.1353,-3.6624,-.1939;-2.0169,-2.7059,.6482; 0.4552306 0.4161338 0.3452777 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.32D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59402897661 -1012.59402898 1 1.009309150499e+03 -4.554659002645e+03 1.463727957247e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT129.500S Tue Aug 1 12:51:57 2023 -24.64092 -24.63828 -24.63822 -19.12449 -19.12339 -19.12308 -19.11830 -19.11700 -19.11484 -19.11433 -19.11240 -19.10807 -6.84926 -1.19245 -1.14998 -1.14730 -1.02371 -1.01646 -1.01446 -1.00684 -1.00401 -1.00246 -0.99795 -0.99354 -0.98632 -0.57143 -0.54047 -0.53683 -0.52905 -0.52734 -0.52548 -0.52216 -0.52025 -0.51768 -0.50854 -0.49446 -0.48874 -0.43612 -0.42014 -0.41844 -0.41347 -0.41166 -0.40725 -0.40371 -0.39963 -0.39608 -0.39439 -0.38940 -0.37897 -0.37591 -0.36560 -0.35190 -0.32489 -0.32300 -0.32197 -0.31841 -0.31782 -0.31515 -0.31344 -0.31152 -0.31035 -0.00325 0.02320 0.02660 0.02911 0.06566 0.07402 0.07557 0.08153 0.09473 0.11311 0.11845 0.12528 0.12869 0.13479 0.13908 0.14037 0.14488 0.15431 0.15811 0.16418 0.16941 0.17698 0.18216 0.18613 0.18858 0.19312 0.19892 0.20216 0.20753 0.20885 0.21776 0.22312 0.22874 0.23132 0.24018 0.24371 0.25167 0.25744 0.25797 0.26437 0.26537 0.27124 0.27542 0.27769 0.28104 0.28169 0.28668 0.29243 0.29931 0.30717 0.31038 0.31732 0.32557 0.33700 0.33930 0.34127 0.35598 0.36425 0.37700 0.38328 0.39019 0.42232 0.42600 0.43810 0.44692 0.46223 0.48074 0.48365 0.49447 0.50601 0.51089 0.52106 0.52373 0.53715 0.54510 0.54885 0.55679 0.56084 0.57436 0.58033 0.58762 0.59769 0.60126 0.62001 0.63618 0.64879 0.65796 0.66157 0.66611 0.67272 0.70871 0.71681 0.77501 0.79459 0.93910 0.94852 0.96966 0.97108 0.97971 0.98365 0.99860 1.00175 1.00971 1.01964 1.02229 1.02473 1.03693 1.04564 1.04986 1.05589 1.06521 1.06805 1.09155 1.09491 1.09864 1.10185 1.11463 1.12155 1.12928 1.15754 1.17799 1.18532 1.22540 1.23753 1.25718 1.27845 1.28932 1.29932 1.30751 1.31533 1.31976 1.32482 1.33428 1.33987 1.34937 1.36363 1.36567 1.37293 1.37394 1.38704 1.39651 1.39871 1.40797 1.41223 1.42559 1.43522 1.44171 1.45282 1.45587 1.46863 1.47510 1.48975 1.50316 1.51384 1.51637 1.53767 1.54254 1.55864 1.57683 1.58017 1.60191 1.60967 1.62186 1.63509 1.64492 1.65736 1.66429 1.67846 1.69320 1.72397 1.74295 1.75524 1.76810 1.77795 1.78456 1.78834 1.84506 1.89158 1.98068 2.03113 2.04094 2.04915 2.10303 2.15115 2.16493 2.20604 2.21110 2.24410 2.25648 2.28082 2.28878 2.30732 2.32997 2.34011 2.36497 2.37840 2.39649 2.42088 2.45170 2.48421 2.54001 2.57205 2.60054 2.62495 2.63023 2.64538 2.68632 2.69676 2.71710 2.73124 2.73873 2.74893 2.77720 2.78468 2.80293 2.82230 2.84078 2.89427 3.07631 3.09106 3.09730 3.10333 3.10654 3.11292 3.11422 3.13140 3.13531 3.13819 3.14380 3.14776 3.15346 3.15644 3.16795 3.17315 3.20263 3.22107 3.24577 3.30701 3.32248 3.33082 3.34572 3.35086 3.36986 3.38400 3.39974 3.56092 3.66962 3.68705 3.70235 3.71950 3.73227 3.75331 3.78502 3.79251 3.80925 3.81146 3.82193 3.84222 3.85849 3.86381 3.88448 3.89675 3.90928 3.91924 3.92289 3.93105 3.93742 3.94484 3.94761 3.96136 3.97103 3.99722 4.10429 4.21558 4.24212 4.37774 4.65675 4.67094 4.95625 5.00787 5.02803 5.04203 5.04898 5.05864 5.11272 5.18037 5.20766 5.33804 5.36442 5.38136 5.38779 5.41531 5.43238 5.44501 5.46207 5.49848 5.65110 5.66257 5.67548 5.68527 5.69561 5.71020 5.71773 5.73815 5.76206 6.33495 6.36055 6.40022 6.42895 6.44549 6.47054 6.50784 6.63718 6.66522 14.57017 49.88791 49.89373 49.90233 49.91134 49.91953 49.92783 49.94036 49.97184 50.00026 66.83934 66.86102 66.87668 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.972670 -0.489459 -0.448457 -0.443230 -0.959598 0.495536 0.365018 0.393468 0.385540 -0.720511 0.413552 -0.757232 0.391053 0.307661 0.367271 -0.834951 0.419394 -0.700103 0.310031 -0.724314 0.312688 -0.751230 0.411401 0.317228 -0.732155 0.379871 0.325049 -0.749123 0.318265 0.424667 -1.00000 -6.6836 -5.3546 1.3135 8.6641 -121.2746 -116.2456 -100.8740 13.4227 7.7158 5.3296 -8.4765 -3.4475 11.9241 13.4227 7.7158 5.3296 -125.7976 -100.7901 27.3834 -15.8364 11.2751 -40.1281 29.0083 -24.9224 -33.9728 -26.9059 -2363.5014 -1932.8913 -1003.1420 203.0620 9.9039 49.1888 110.3664 42.4132 -47.8053 -654.8989 -565.4569 -580.8621 117.3463 32.2022 25.0075 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-202 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF104 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.594029 RMSD=1.966e-09 Dipole=-2.4005863,1.3522231,2.006993 Quadrupole=9.4144555,-5.2924625,-4.121993,9.6966152,-3.7758942,5.9614028 PG=C01 [X(B1F3H17O9)] 0 -0.0423472294 -1.4708112773 -0.0144766452 0 0.8594249816 -1.5275948641 -1.1180319191 0 -1.372764044 -1.5954397357 -0.5280953041 0 0.2112004136 -2.6119659256 0.8094080285 0 0.1553120206 -0.2416636726 0.6965752589 0 -0.3590172212 -0.1974841519 1.5350390831 0 3.0783169391 -1.2245234106 1.1314672665 0 -1.3290489169 1.6860057812 -1.2276040578 0 1.2931694592 1.1267657343 -2.6657481457 0 -2.674288028 2.2388198548 1.6771206713 0 -2.1099916948 2.2352465433 0.8709523508 0 1.7623759865 2.4216389232 -1.4346685813 0 2.2152133828 1.8635696113 -0.7719334317 0 -3.5551474018 1.9940574139 1.3674802198 0 0.8448000776 2.4718371728 -1.1006754493 0 -0.8857905551 2.0492765411 -0.4339038563 0 -0.4848950175 1.2445010021 -0.0307712196 0 3.0650923128 -2.1589059571 1.4065975413 0 2.1427290657 -2.4234288248 1.2710553244 0 0.9656101824 0.3674372946 -3.1938492828 0 1.0190146213 -0.3757139921 -2.5708082341 0 2.7199244458 0.6378308114 0.6080122455 0 1.7772216159 0.3671340375 0.7217469712 0 2.927347701 1.1738629129 1.3838163827 0 -1.7947523546 0.442736006 -2.5841358009 0 -0.8748545642 0.4514020152 -2.9238028391 0 -1.7981882736 -0.2974354428 -1.9560533349 0 -1.3643813903 0.1551420727 2.9465876885 0 -1.9708505142 -0.5804920917 3.0965573461 0 -1.9154246965 0.8697903753 2.5535997532 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0423,-1.4708,-.0145;.8594,-1.5276,-1.118;-1.3728,-1.5954,-.5281;.2112,-2.612,.8094;.1553,-.2417,.6966;-.359,-.1975,1.535;3.0783,-1.2245,1.1315;-1.329,1.686,-1.2276;1.2932,1.1268,-2.6657;-2.6743,2.2388,1.6771;-2.11,2.2352,.871;1.7624,2.4216,-1.4347;2.2152,1.8636,-.7719;-3.5551,1.9941,1.3675;.8448,2.4718,-1.1007;-.8858,2.0493,-.4339;-.4849,1.2445,-.0308;3.0651,-2.1589,1.4066;2.1427,-2.4234,1.2711;.9656,.3674,-3.1938;1.019,-.3757,-2.5708;2.7199,.6378,.608;1.7772,.3671,.7217;2.9273,1.1739,1.3838;-1.7948,.4427,-2.5841;-.8749,.4514,-2.9238;-1.7982,-.2974,-1.9561;-1.3644,.1551,2.9466;-1.9709,-.5805,3.0966;-1.9154,.8698,2.5536; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF104 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1069.0504614756 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0333975397 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.426272 0.000000 1.431553 2.309826 0.000000 1.430142 2.304578 2.308936 0.000000 1.433690 2.332851 2.380660 2.373644 0.000000 2.030429 3.208205 2.690443 2.584843 0.984636 0.000000 3.333525 3.174205 4.764856 3.201418 3.114338 3.610117 0.000000 3.618394 3.889557 3.355459 4.999435 3.101887 3.481479 5.784572 0.000000 3.944648 3.103094 4.368886 5.217804 3.804279 4.704250 4.809798 3.042538 0.000000 4.852832 5.872468 4.610693 5.710437 3.888561 3.363962 6.736835 3.248492 5.986476 0.000000 4.335205 5.189650 4.144273 5.374680 3.361115 3.070033 6.241508 2.305532 5.031748 0.984048 0.000000 4.519418 4.063499 5.175703 5.725313 3.770681 4.492135 4.648791 3.184484 1.847270 5.422236 4.510639 0.000000 4.097367 3.668507 4.989768 5.152390 3.291158 4.024516 3.728834 3.577843 2.231497 5.481414 4.641618 0.977610 0.000000 5.123952 6.169948 4.608741 5.975975 4.383614 3.878940 7.376843 3.432910 6.365949 0.965246 1.546993 6.025854 6.155581 0.000000 4.184655 3.999496 4.667781 5.467625 3.326949 3.939726 4.861496 2.315008 2.111801 4.489368 3.560068 0.977761 1.534957 5.067505 0.000000 3.643945 4.038294 3.678311 4.947362 2.758674 3.033506 5.374226 0.978981 3.252695 2.773279 1.798862 2.855341 3.124896 3.220792 1.902127 0.000000 2.751188 3.267085 3.016771 4.007841 1.774143 2.132353 4.488135 1.529683 3.180956 2.949408 2.106091 2.899450 2.867604 3.455921 2.102175 0.985341 0.000000 3.485557 3.411345 4.873920 2.950694 3.556230 3.948189 0.974137 6.405532 5.524432 7.235583 6.810065 5.545381 4.652806 7.815127 5.714884 6.058525 5.123633 0.000000 2.708252 2.856068 4.034997 1.994860 3.006651 3.359055 1.527149 5.931610 5.368804 6.716033 6.320520 5.562400 4.749464 7.210359 5.592259 5.664266 4.696048 0.969071 0.000000 3.808352 2.812728 4.053039 5.046984 4.020322 4.943294 5.070131 3.296999 0.981206 6.362176 5.428688 2.819450 3.108954 6.624867 2.970601 3.724724 3.588631 5.652818 5.395361 0.000000 2.976669 1.860875 3.373576 4.132705 3.382269 4.334596 4.320654 3.401219 1.530235 6.206543 5.334183 3.109434 3.111468 6.484512 3.209391 3.751696 3.367288 4.815181 4.496197 0.971239 0.000000 3.530440 3.336129 4.798785 4.110406 2.712672 3.322200 1.967438 4.567531 3.604469 5.727450 5.094013 2.876007 1.913483 6.464725 3.130381 4.009856 3.323697 2.928927 3.184979 4.195817 3.745032 0.000000 2.689033 2.795914 3.916147 3.366770 1.732587 2.354518 2.096209 3.897218 3.505206 4.922589 4.315383 2.978479 2.159221 5.612309 2.936053 3.355110 2.540320 2.916935 2.867504 3.998826 3.459425 0.987371 0.000000 4.215283 4.222964 5.460348 4.694667 3.187507 3.564219 2.416346 5.019833 4.367119 5.709508 5.173428 3.295142 2.372781 6.534197 3.492054 4.313986 3.694516 3.335692 3.683592 5.045172 4.656391 0.965519 1.553041 0.000000 3.651813 3.616120 2.925669 4.987102 3.877398 4.408948 6.350769 1.898098 3.163830 4.707208 3.905138 4.229716 4.624140 4.595743 3.644879 2.833846 2.979635 6.805335 6.211373 2.827901 2.930413 5.532647 4.867605 6.211072 0.000000 3.584990 3.191389 3.190124 4.949808 3.827365 4.535241 5.906057 2.146539 2.285396 5.253696 4.371251 3.613079 4.021602 5.289505 3.219187 2.958533 3.025013 6.410090 5.913315 1.862065 2.096537 5.042907 4.508951 5.790879 0.980643 0.000000 2.868712 3.046060 1.976073 4.128253 3.294801 3.777424 5.845732 2.164433 3.476853 4.516646 3.808367 4.510302 4.709509 4.402695 3.922490 2.942187 2.794462 6.198709 5.519502 3.100448 2.884559 5.278494 4.516173 5.970774 0.970749 1.532919 0.000000 3.627589 4.929305 3.890762 3.834955 2.743990 1.768494 4.993567 4.446197 6.285296 2.769317 3.031671 5.840293 5.436876 3.267208 5.160223 3.904423 3.290116 5.229400 4.664361 6.571065 6.033576 4.731118 3.855454 4.679635 5.554893 5.898211 4.942560 0.000000 3.767005 5.164322 3.811290 3.757564 3.224172 2.276629 5.456230 4.924154 6.839058 3.233905 3.591805 6.594072 6.201757 3.482529 5.904351 4.534004 3.913930 5.541487 4.863169 7.006468 6.410948 5.447985 4.537154 5.477553 5.774797 6.205703 5.063478 0.965118 0.000000 3.947385 5.189232 3.983552 4.437045 2.995300 2.144515 5.598756 3.912486 6.132104 1.793971 2.175690 5.642760 5.395270 2.315069 4.851713 3.372909 2.977549 5.940889 5.381340 6.448712 6.035045 5.032452 4.152588 4.991322 5.156866 5.591044 4.659735 0.984282 1.549579 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7891,-.5558,-1.1083;1.4811,.6912,-1.1271;-.1971,-.5261,-2.1456;1.7328,-1.5783,-1.4388;.2116,-.7581,.1882;-.1812,-1.6544,.2967;3.1283,-.5868,1.2665;-2.2323,1.1361,-.059;.1031,3.0408,.3593;-3.4999,-1.7155,.8436;-3.0918,-.8208,.8055;-.2798,2.47,2.0739;.4505,1.8331,2.2033;-4.0507,-1.7735,.0531;-1.0141,1.9112,1.7506;-2.0761,.6637,.7842;-1.2447,.1693,.5966;3.7106,-1.1289,.7043;3.1473,-1.3627,-.0488;.2952,3.1849,-.5921;.8262,2.4077,-.8315;1.6678,.3568,2.187;1.1034,-.11,1.5248;1.5314,-.1159,3.0177;-1.8843,1.8372,-1.7881;-1.185,2.4201,-1.4236;-1.3994,1.0395,-2.0544;-1.1245,-3.1186,.6033;-1.1353,-3.6624,-.1939;-2.0169,-2.7059,.6482; 0.4552306 0.4161338 0.3452777 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.32D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59402897661 -1012.59402898 1 1.009309150499e+03 -4.554659002645e+03 1.463727957247e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT4016.800S Tue Aug 1 13:01:29 2023 -24.64092 -24.63828 -24.63822 -19.12449 -19.12339 -19.12308 -19.11830 -19.11700 -19.11484 -19.11433 -19.11240 -19.10807 -6.84926 -1.19245 -1.14998 -1.14730 -1.02371 -1.01646 -1.01446 -1.00684 -1.00401 -1.00246 -0.99795 -0.99354 -0.98632 -0.57143 -0.54047 -0.53683 -0.52905 -0.52734 -0.52548 -0.52216 -0.52025 -0.51768 -0.50854 -0.49446 -0.48874 -0.43612 -0.42014 -0.41844 -0.41347 -0.41166 -0.40725 -0.40371 -0.39963 -0.39608 -0.39439 -0.38940 -0.37897 -0.37591 -0.36560 -0.35190 -0.32489 -0.32300 -0.32197 -0.31841 -0.31782 -0.31515 -0.31344 -0.31152 -0.31035 -0.00325 0.02320 0.02660 0.02911 0.06566 0.07402 0.07557 0.08153 0.09473 0.11311 0.11845 0.12528 0.12869 0.13479 0.13908 0.14037 0.14488 0.15431 0.15811 0.16418 0.16941 0.17698 0.18216 0.18613 0.18858 0.19312 0.19892 0.20216 0.20753 0.20885 0.21776 0.22312 0.22874 0.23132 0.24018 0.24371 0.25167 0.25744 0.25797 0.26437 0.26537 0.27124 0.27542 0.27769 0.28104 0.28169 0.28668 0.29243 0.29931 0.30717 0.31038 0.31732 0.32557 0.33700 0.33930 0.34127 0.35598 0.36425 0.37700 0.38328 0.39019 0.42232 0.42600 0.43810 0.44692 0.46223 0.48074 0.48365 0.49447 0.50601 0.51089 0.52106 0.52373 0.53715 0.54510 0.54885 0.55679 0.56084 0.57436 0.58033 0.58762 0.59769 0.60126 0.62001 0.63618 0.64879 0.65796 0.66157 0.66611 0.67272 0.70871 0.71681 0.77501 0.79459 0.93910 0.94852 0.96966 0.97108 0.97971 0.98365 0.99860 1.00175 1.00971 1.01964 1.02229 1.02473 1.03693 1.04564 1.04986 1.05589 1.06521 1.06805 1.09155 1.09491 1.09864 1.10185 1.11463 1.12155 1.12928 1.15754 1.17799 1.18532 1.22540 1.23753 1.25718 1.27845 1.28932 1.29932 1.30751 1.31533 1.31976 1.32482 1.33428 1.33987 1.34937 1.36363 1.36567 1.37293 1.37394 1.38704 1.39651 1.39871 1.40797 1.41223 1.42559 1.43522 1.44171 1.45282 1.45587 1.46863 1.47510 1.48975 1.50316 1.51384 1.51637 1.53767 1.54254 1.55864 1.57683 1.58017 1.60191 1.60967 1.62186 1.63509 1.64492 1.65736 1.66429 1.67846 1.69320 1.72397 1.74295 1.75524 1.76810 1.77795 1.78456 1.78834 1.84506 1.89158 1.98068 2.03113 2.04094 2.04915 2.10303 2.15115 2.16493 2.20604 2.21110 2.24410 2.25648 2.28082 2.28878 2.30732 2.32997 2.34011 2.36497 2.37840 2.39649 2.42088 2.45170 2.48421 2.54001 2.57205 2.60054 2.62495 2.63023 2.64538 2.68632 2.69676 2.71710 2.73124 2.73873 2.74893 2.77720 2.78468 2.80293 2.82230 2.84078 2.89427 3.07631 3.09106 3.09730 3.10333 3.10654 3.11292 3.11422 3.13140 3.13531 3.13819 3.14380 3.14776 3.15346 3.15644 3.16795 3.17315 3.20263 3.22107 3.24577 3.30701 3.32248 3.33082 3.34572 3.35086 3.36986 3.38400 3.39974 3.56092 3.66962 3.68705 3.70235 3.71950 3.73227 3.75331 3.78502 3.79251 3.80925 3.81146 3.82193 3.84222 3.85849 3.86381 3.88448 3.89675 3.90928 3.91924 3.92289 3.93105 3.93742 3.94484 3.94761 3.96136 3.97103 3.99722 4.10429 4.21558 4.24212 4.37774 4.65675 4.67094 4.95625 5.00787 5.02803 5.04203 5.04898 5.05864 5.11272 5.18037 5.20766 5.33804 5.36442 5.38136 5.38779 5.41531 5.43238 5.44501 5.46207 5.49848 5.65110 5.66257 5.67548 5.68527 5.69561 5.71020 5.71773 5.73815 5.76206 6.33495 6.36055 6.40022 6.42895 6.44549 6.47054 6.50784 6.63718 6.66522 14.57017 49.88791 49.89373 49.90233 49.91134 49.91953 49.92783 49.94036 49.97184 50.00026 66.83934 66.86102 66.87668 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.972670 -0.489459 -0.448457 -0.443230 -0.959598 0.495536 0.365018 0.393468 0.385540 -0.720511 0.413552 -0.757232 0.391053 0.307661 0.367271 -0.834951 0.419394 -0.700103 0.310031 -0.724314 0.312688 -0.751230 0.411401 0.317228 -0.732155 0.379871 0.325049 -0.749123 0.318265 0.424667 -1.00000 -6.6836 -5.3546 1.3135 8.6641 -121.2746 -116.2456 -100.8740 13.4227 7.7158 5.3296 -8.4765 -3.4475 11.9241 13.4227 7.7158 5.3296 -125.7976 -100.7901 27.3834 -15.8364 11.2751 -40.1281 29.0083 -24.9224 -33.9728 -26.9059 -2363.5014 -1932.8913 -1003.1420 203.0620 9.9039 49.1888 110.3664 42.4132 -47.8053 -654.8989 -565.4569 -580.8621 117.3463 32.2022 25.0075 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-202 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF104 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.594029 RMSD=1.966e-09 Dipole=-2.4005863,1.3522231,2.006993 Quadrupole=9.4144555,-5.2924625,-4.121993,9.6966152,-3.7758942,5.9614028 PG=C01 [X(B1F3H17O9)] 0 -0.0423472294 -1.4708112773 -0.0144766452 0 0.8594249816 -1.5275948641 -1.1180319191 0 -1.372764044 -1.5954397357 -0.5280953041 0 0.2112004136 -2.6119659256 0.8094080285 0 0.1553120206 -0.2416636726 0.6965752589 0 -0.3590172212 -0.1974841519 1.5350390831 0 3.0783169391 -1.2245234106 1.1314672665 0 -1.3290489169 1.6860057812 -1.2276040578 0 1.2931694592 1.1267657343 -2.6657481457 0 -2.674288028 2.2388198548 1.6771206713 0 -2.1099916948 2.2352465433 0.8709523508 0 1.7623759865 2.4216389232 -1.4346685813 0 2.2152133828 1.8635696113 -0.7719334317 0 -3.5551474018 1.9940574139 1.3674802198 0 0.8448000776 2.4718371728 -1.1006754493 0 -0.8857905551 2.0492765411 -0.4339038563 0 -0.4848950175 1.2445010021 -0.0307712196 0 3.0650923128 -2.1589059571 1.4065975413 0 2.1427290657 -2.4234288248 1.2710553244 0 0.9656101824 0.3674372946 -3.1938492828 0 1.0190146213 -0.3757139921 -2.5708082341 0 2.7199244458 0.6378308114 0.6080122455 0 1.7772216159 0.3671340375 0.7217469712 0 2.927347701 1.1738629129 1.3838163827 0 -1.7947523546 0.442736006 -2.5841358009 0 -0.8748545642 0.4514020152 -2.9238028391 0 -1.7981882736 -0.2974354428 -1.9560533349 0 -1.3643813903 0.1551420727 2.9465876885 0 -1.9708505142 -0.5804920917 3.0965573461 0 -1.9154246965 0.8697903753 2.5535997532 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0423,-1.4708,-.0145;.8594,-1.5276,-1.118;-1.3728,-1.5954,-.5281;.2112,-2.612,.8094;.1553,-.2417,.6966;-.359,-.1975,1.535;3.0783,-1.2245,1.1315;-1.329,1.686,-1.2276;1.2932,1.1268,-2.6657;-2.6743,2.2388,1.6771;-2.11,2.2352,.871;1.7624,2.4216,-1.4347;2.2152,1.8636,-.7719;-3.5551,1.9941,1.3675;.8448,2.4718,-1.1007;-.8858,2.0493,-.4339;-.4849,1.2445,-.0308;3.0651,-2.1589,1.4066;2.1427,-2.4234,1.2711;.9656,.3674,-3.1938;1.019,-.3757,-2.5708;2.7199,.6378,.608;1.7772,.3671,.7217;2.9273,1.1739,1.3838;-1.7948,.4427,-2.5841;-.8749,.4514,-2.9238;-1.7982,-.2974,-1.9561;-1.3644,.1551,2.9466;-1.9709,-.5805,3.0966;-1.9154,.8698,2.5536; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF104 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 738 A 660 A 660 941 738 61 61 1069.0504614756 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0333975397 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.426272 0.000000 1.431553 2.309826 0.000000 1.430142 2.304578 2.308936 0.000000 1.433690 2.332851 2.380660 2.373644 0.000000 2.030429 3.208205 2.690443 2.584843 0.984636 0.000000 3.333525 3.174205 4.764856 3.201418 3.114338 3.610117 0.000000 3.618394 3.889557 3.355459 4.999435 3.101887 3.481479 5.784572 0.000000 3.944648 3.103094 4.368886 5.217804 3.804279 4.704250 4.809798 3.042538 0.000000 4.852832 5.872468 4.610693 5.710437 3.888561 3.363962 6.736835 3.248492 5.986476 0.000000 4.335205 5.189650 4.144273 5.374680 3.361115 3.070033 6.241508 2.305532 5.031748 0.984048 0.000000 4.519418 4.063499 5.175703 5.725313 3.770681 4.492135 4.648791 3.184484 1.847270 5.422236 4.510639 0.000000 4.097367 3.668507 4.989768 5.152390 3.291158 4.024516 3.728834 3.577843 2.231497 5.481414 4.641618 0.977610 0.000000 5.123952 6.169948 4.608741 5.975975 4.383614 3.878940 7.376843 3.432910 6.365949 0.965246 1.546993 6.025854 6.155581 0.000000 4.184655 3.999496 4.667781 5.467625 3.326949 3.939726 4.861496 2.315008 2.111801 4.489368 3.560068 0.977761 1.534957 5.067505 0.000000 3.643945 4.038294 3.678311 4.947362 2.758674 3.033506 5.374226 0.978981 3.252695 2.773279 1.798862 2.855341 3.124896 3.220792 1.902127 0.000000 2.751188 3.267085 3.016771 4.007841 1.774143 2.132353 4.488135 1.529683 3.180956 2.949408 2.106091 2.899450 2.867604 3.455921 2.102175 0.985341 0.000000 3.485557 3.411345 4.873920 2.950694 3.556230 3.948189 0.974137 6.405532 5.524432 7.235583 6.810065 5.545381 4.652806 7.815127 5.714884 6.058525 5.123633 0.000000 2.708252 2.856068 4.034997 1.994860 3.006651 3.359055 1.527149 5.931610 5.368804 6.716033 6.320520 5.562400 4.749464 7.210359 5.592259 5.664266 4.696048 0.969071 0.000000 3.808352 2.812728 4.053039 5.046984 4.020322 4.943294 5.070131 3.296999 0.981206 6.362176 5.428688 2.819450 3.108954 6.624867 2.970601 3.724724 3.588631 5.652818 5.395361 0.000000 2.976669 1.860875 3.373576 4.132705 3.382269 4.334596 4.320654 3.401219 1.530235 6.206543 5.334183 3.109434 3.111468 6.484512 3.209391 3.751696 3.367288 4.815181 4.496197 0.971239 0.000000 3.530440 3.336129 4.798785 4.110406 2.712672 3.322200 1.967438 4.567531 3.604469 5.727450 5.094013 2.876007 1.913483 6.464725 3.130381 4.009856 3.323697 2.928927 3.184979 4.195817 3.745032 0.000000 2.689033 2.795914 3.916147 3.366770 1.732587 2.354518 2.096209 3.897218 3.505206 4.922589 4.315383 2.978479 2.159221 5.612309 2.936053 3.355110 2.540320 2.916935 2.867504 3.998826 3.459425 0.987371 0.000000 4.215283 4.222964 5.460348 4.694667 3.187507 3.564219 2.416346 5.019833 4.367119 5.709508 5.173428 3.295142 2.372781 6.534197 3.492054 4.313986 3.694516 3.335692 3.683592 5.045172 4.656391 0.965519 1.553041 0.000000 3.651813 3.616120 2.925669 4.987102 3.877398 4.408948 6.350769 1.898098 3.163830 4.707208 3.905138 4.229716 4.624140 4.595743 3.644879 2.833846 2.979635 6.805335 6.211373 2.827901 2.930413 5.532647 4.867605 6.211072 0.000000 3.584990 3.191389 3.190124 4.949808 3.827365 4.535241 5.906057 2.146539 2.285396 5.253696 4.371251 3.613079 4.021602 5.289505 3.219187 2.958533 3.025013 6.410090 5.913315 1.862065 2.096537 5.042907 4.508951 5.790879 0.980643 0.000000 2.868712 3.046060 1.976073 4.128253 3.294801 3.777424 5.845732 2.164433 3.476853 4.516646 3.808367 4.510302 4.709509 4.402695 3.922490 2.942187 2.794462 6.198709 5.519502 3.100448 2.884559 5.278494 4.516173 5.970774 0.970749 1.532919 0.000000 3.627589 4.929305 3.890762 3.834955 2.743990 1.768494 4.993567 4.446197 6.285296 2.769317 3.031671 5.840293 5.436876 3.267208 5.160223 3.904423 3.290116 5.229400 4.664361 6.571065 6.033576 4.731118 3.855454 4.679635 5.554893 5.898211 4.942560 0.000000 3.767005 5.164322 3.811290 3.757564 3.224172 2.276629 5.456230 4.924154 6.839058 3.233905 3.591805 6.594072 6.201757 3.482529 5.904351 4.534004 3.913930 5.541487 4.863169 7.006468 6.410948 5.447985 4.537154 5.477553 5.774797 6.205703 5.063478 0.965118 0.000000 3.947385 5.189232 3.983552 4.437045 2.995300 2.144515 5.598756 3.912486 6.132104 1.793971 2.175690 5.642760 5.395270 2.315069 4.851713 3.372909 2.977549 5.940889 5.381340 6.448712 6.035045 5.032452 4.152588 4.991322 5.156866 5.591044 4.659735 0.984282 1.549579 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7891,-.5558,-1.1083;1.4811,.6912,-1.1271;-.1971,-.5261,-2.1456;1.7328,-1.5783,-1.4388;.2116,-.7581,.1882;-.1812,-1.6544,.2967;3.1283,-.5868,1.2665;-2.2323,1.1361,-.059;.1031,3.0408,.3593;-3.4999,-1.7155,.8436;-3.0918,-.8208,.8055;-.2798,2.47,2.0739;.4505,1.8331,2.2033;-4.0507,-1.7735,.0531;-1.0141,1.9112,1.7506;-2.0761,.6637,.7842;-1.2447,.1693,.5966;3.7106,-1.1289,.7043;3.1473,-1.3627,-.0488;.2952,3.1849,-.5921;.8262,2.4077,-.8315;1.6678,.3568,2.187;1.1034,-.11,1.5248;1.5314,-.1159,3.0177;-1.8843,1.8372,-1.7881;-1.185,2.4201,-1.4236;-1.3994,1.0395,-2.0544;-1.1245,-3.1186,.6033;-1.1353,-3.6624,-.1939;-2.0169,-2.7059,.6482; 0.4552306 0.4161338 0.3452777 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 3.35D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 727 727 727 727 727 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.60054980126 -1012.63961531092 -0.039065509654 -1012.63980187978 -0.000186568860 -1012.63996055565 -0.000158675873 -1012.63997168120 -0.000011125552 -1012.63997272102 -0.000001039822 -1012.63997275544 -0.000000034418 -1012.63997277092 -0.000000015485 -1012.63997277099 -0.000000000068 -1012.63997277 9 1.009175444241e+03 -4.555133674821e+03 1.464290391888e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2869.500S Tue Aug 1 13:07:28 2023 -24.63896 -24.63636 -24.63632 -19.12407 -19.12300 -19.12285 -19.11777 -19.11658 -19.11441 -19.11405 -19.11233 -19.10590 -6.83918 -1.18872 -1.14702 -1.14437 -1.02226 -1.01516 -1.01299 -1.00550 -1.00247 -1.00105 -0.99665 -0.99179 -0.98430 -0.56810 -0.53862 -0.53549 -0.52721 -0.52586 -0.52386 -0.52066 -0.51881 -0.51605 -0.50652 -0.49165 -0.48593 -0.43498 -0.41915 -0.41773 -0.41316 -0.41137 -0.40709 -0.40348 -0.39960 -0.39567 -0.39415 -0.38939 -0.37831 -0.37519 -0.36470 -0.35076 -0.32486 -0.32301 -0.32193 -0.31843 -0.31781 -0.31509 -0.31382 -0.31153 -0.30972 -0.00375 0.02259 0.02583 0.02844 0.06398 0.07224 0.07462 0.07975 0.09309 0.11145 0.11695 0.12217 0.12660 0.13204 0.13701 0.13775 0.14247 0.15239 0.15534 0.16269 0.16653 0.17285 0.17969 0.18173 0.18589 0.18814 0.19597 0.19971 0.20305 0.20697 0.21516 0.21961 0.22279 0.22634 0.23149 0.23737 0.24617 0.25217 0.25294 0.25512 0.26088 0.26207 0.26714 0.27037 0.27241 0.27429 0.27752 0.28035 0.28998 0.29565 0.30003 0.30411 0.31166 0.32030 0.32195 0.32948 0.33909 0.35528 0.36319 0.37272 0.37818 0.40309 0.40642 0.42334 0.43194 0.43451 0.44407 0.45671 0.46051 0.47111 0.47368 0.47863 0.48385 0.49182 0.50223 0.51313 0.52358 0.53299 0.53807 0.54370 0.54802 0.55684 0.55988 0.56037 0.57331 0.57769 0.58695 0.60331 0.60711 0.61464 0.62042 0.63091 0.63943 0.64450 0.65429 0.66536 0.67460 0.67633 0.67930 0.69537 0.70470 0.70917 0.71505 0.72736 0.73066 0.74644 0.75029 0.76281 0.76807 0.78785 0.79693 0.80554 0.80713 0.82034 0.82386 0.83038 0.83408 0.84373 0.84990 0.86987 0.87331 0.88687 0.89660 0.90233 0.91520 0.91915 0.92079 0.93128 0.94056 0.94479 0.95404 0.95740 0.96229 0.97350 0.98247 0.99126 0.99379 0.99835 1.00101 1.01005 1.01294 1.01894 1.02758 1.03180 1.03550 1.04176 1.04978 1.05385 1.06035 1.06652 1.07353 1.07769 1.08607 1.09302 1.09814 1.10129 1.11369 1.12372 1.12853 1.13121 1.14237 1.15042 1.15545 1.16103 1.17643 1.18256 1.19188 1.19786 1.20548 1.21941 1.22900 1.23704 1.23963 1.25213 1.25825 1.26010 1.27206 1.28261 1.28543 1.29218 1.29435 1.30136 1.32386 1.32997 1.34187 1.34377 1.35303 1.35774 1.36622 1.37681 1.38168 1.39142 1.40015 1.40657 1.41567 1.42722 1.44585 1.45058 1.45582 1.45687 1.46476 1.48289 1.49661 1.50397 1.50814 1.51701 1.52696 1.53758 1.55146 1.56674 1.56921 1.57969 1.59252 1.59560 1.60766 1.63089 1.63637 1.65199 1.65677 1.66947 1.67868 1.69469 1.70566 1.70962 1.73230 1.75880 1.76515 1.76979 1.79094 1.80921 1.81288 1.83775 1.85896 1.87262 1.88899 1.92666 1.95150 1.96524 1.97686 1.98918 2.02416 2.02832 2.04794 2.06452 2.10880 2.12874 2.14880 2.16104 2.16919 2.20279 2.20742 2.21293 2.22903 2.24003 2.25029 2.26098 2.26961 2.29049 2.33339 2.35496 2.36831 2.39418 2.45966 2.54899 2.59964 2.61796 2.68699 2.71395 2.72739 2.73325 2.75161 2.75430 2.76356 2.77660 2.79565 2.80196 2.81834 2.81985 2.84521 2.86333 2.87404 2.88578 2.89559 2.91515 2.93774 3.01372 3.10833 3.12243 3.12985 3.14463 3.15418 3.16069 3.18337 3.21210 3.22434 3.24186 3.24774 3.26396 3.27217 3.29530 3.30529 3.31024 3.31880 3.33562 3.34471 3.36150 3.37116 3.38192 3.39054 3.39908 3.40623 3.42661 3.43937 3.44349 3.45761 3.46266 3.47435 3.48825 3.49561 3.50820 3.51027 3.51791 3.54696 3.55970 3.58023 3.58725 3.59250 3.61099 3.61504 3.66741 3.69478 3.74195 3.78600 3.80891 3.84740 3.86120 3.88724 3.91035 3.92179 3.92838 3.94903 3.97195 4.02452 4.03820 4.04339 4.05788 4.06952 4.12802 4.13570 4.14687 4.15435 4.15673 4.16909 4.18831 4.19969 4.21660 4.24094 4.25563 4.27132 4.30450 4.33649 4.34608 4.36064 4.36681 4.37321 4.39523 4.42050 4.43090 4.43325 4.65169 4.65548 4.67267 4.67803 4.69066 4.70392 4.71204 4.72016 4.74673 4.75186 4.76281 4.78253 4.79016 4.79577 4.79679 4.81432 4.82137 4.85957 4.86274 4.87237 4.88471 4.90771 4.91104 4.91962 4.92355 4.93147 4.94357 4.97610 4.98423 5.00548 5.01244 5.02401 5.03554 5.03882 5.04121 5.04336 5.04489 5.05742 5.06869 5.08079 5.10039 5.11301 5.15653 5.16225 5.16985 5.19946 5.20743 5.21613 5.22887 5.23229 5.24614 5.25127 5.26116 5.27820 5.27906 5.28571 5.29839 5.30265 5.32104 5.33707 5.34119 5.35099 5.36551 5.36841 5.38402 5.38879 5.40228 5.41305 5.41857 5.42044 5.42796 5.44178 5.45552 5.46692 5.46774 5.47380 5.49637 5.54006 5.55396 5.55746 5.58786 5.59211 5.59455 5.59897 5.60397 5.60859 5.61779 5.62978 5.63850 5.65550 5.67992 5.68235 5.69194 5.69652 5.71843 5.73731 5.74989 5.77856 5.80266 5.81133 5.82003 5.84518 5.86117 5.88967 5.90523 5.92308 5.94056 5.96355 6.02022 6.15399 6.46836 6.49927 6.52112 6.55200 6.58871 6.63376 6.65688 6.66123 6.66302 6.67847 6.68323 6.73085 6.73852 6.77015 6.80120 6.87287 6.87902 6.91945 6.94613 6.95843 6.97364 6.98147 6.99225 7.00887 7.01614 7.02006 7.02736 7.03266 7.05113 7.06712 7.08020 7.08272 7.08974 7.09884 7.12370 7.13992 7.15295 7.16133 7.25314 7.33064 7.38652 7.40999 7.45043 7.45674 7.66590 8.06973 8.09468 14.34230 14.34765 14.36850 14.36908 14.37264 14.37705 14.38112 14.38637 14.38694 14.39224 14.39640 14.40285 14.41079 14.41605 14.42498 14.44090 14.44171 14.44670 14.45490 14.46922 14.47291 14.48856 14.49242 14.49868 14.54117 14.54962 14.63758 14.65418 14.67668 14.69013 14.70182 14.70654 14.71523 14.72009 14.77177 14.77627 15.00350 15.06605 15.07075 15.07513 15.09092 15.09498 15.09746 15.10102 15.10618 16.05556 19.34660 19.37405 19.37724 19.38744 19.40795 19.41651 19.42193 19.43845 19.45323 19.47438 19.54543 19.58522 19.58877 19.63107 19.68012 50.01464 50.01969 50.03652 50.04762 50.05255 50.06019 50.06471 50.09455 50.25013 67.01343 67.07138 67.08533 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.399370 -0.570593 -0.505165 -0.552913 -1.257296 0.573848 0.404184 0.366287 0.400344 -0.766854 0.484019 -0.781040 0.397656 0.280953 0.377208 -0.933119 0.582155 -0.778313 0.350968 -0.788284 0.367789 -0.845884 0.551478 0.286755 -0.770129 0.406101 0.340620 -0.793886 0.286191 0.487551 -1.00000 -6.5712 -5.1154 1.4740 8.4570 -119.2505 -114.2681 -99.8658 12.8757 7.6104 5.0971 -8.1224 -3.1400 11.2623 12.8757 7.6104 5.0971 -121.2835 -95.5535 27.7684 -16.2011 10.7639 -37.8937 27.8883 -23.9668 -32.1740 -25.5132 -2321.8490 -1902.6716 -997.8539 194.4357 12.6320 45.5102 106.4321 42.1174 -45.7109 -647.2093 -556.6624 -570.8393 111.4188 30.7898 24.9559 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-202 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF104 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6399728 RMSD=8.825e-09 Dipole=-2.3034757,1.3994062,1.9509617 Quadrupole=9.1359512,-5.2740784,-3.8618728,9.2885549,-3.6258001,5.6129439 PG=C01 [X(B1F3H17O9)] 0 -0.0423472294 -1.4708112773 -0.0144766452 0 0.8594249816 -1.5275948641 -1.1180319191 0 -1.372764044 -1.5954397357 -0.5280953041 0 0.2112004136 -2.6119659256 0.8094080285 0 0.1553120206 -0.2416636726 0.6965752589 0 -0.3590172212 -0.1974841519 1.5350390831 0 3.0783169391 -1.2245234106 1.1314672665 0 -1.3290489169 1.6860057812 -1.2276040578 0 1.2931694592 1.1267657343 -2.6657481457 0 -2.674288028 2.2388198548 1.6771206713 0 -2.1099916948 2.2352465433 0.8709523508 0 1.7623759865 2.4216389232 -1.4346685813 0 2.2152133828 1.8635696113 -0.7719334317 0 -3.5551474018 1.9940574139 1.3674802198 0 0.8448000776 2.4718371728 -1.1006754493 0 -0.8857905551 2.0492765411 -0.4339038563 0 -0.4848950175 1.2445010021 -0.0307712196 0 3.0650923128 -2.1589059571 1.4065975413 0 2.1427290657 -2.4234288248 1.2710553244 0 0.9656101824 0.3674372946 -3.1938492828 0 1.0190146213 -0.3757139921 -2.5708082341 0 2.7199244458 0.6378308114 0.6080122455 0 1.7772216159 0.3671340375 0.7217469712 0 2.927347701 1.1738629129 1.3838163827 0 -1.7947523546 0.442736006 -2.5841358009 0 -0.8748545642 0.4514020152 -2.9238028391 0 -1.7981882736 -0.2974354428 -1.9560533349 0 -1.3643813903 0.1551420727 2.9465876885 0 -1.9708505142 -0.5804920917 3.0965573461 0 -1.9154246965 0.8697903753 2.5535997532