Gaussian 16 GINC-CIBELES2-116 LAMSABHI Optimization 9Agua-BF3 CONF244 water EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5663,-1.766,-.2172;1.6942,-3.0309,-.7807;1.0089,-1.869,1.0534;2.808,-1.141,-.1601;.6506,-.9478,-1.0884;-.2857,-.7443,-.6911;1.0291,-.0969,-1.5426;-1.0844,3.2172,-.0187;1.1611,3.8545,-.5908;-1.8803,-3.4915,-.4193;1.486,1.1289,-2.223;1.2044,1.8802,-1.6429;-1.0515,.9679,2.174;-1.2642,.3631,1.4307;2.4493,1.1313,-2.1876;-1.2774,.486,2.9755;.6857,3.0211,-.5068;1.0374,2.5939,.317;-1.9946,3.1764,.3328;-1.903,2.6192,1.1175;-2.3127,-3.0736,.3335;-1.7386,-3.2871,1.0774;-1.58,-.5116,-.0496;-2.212,.0663,-.5559;-1.9832,-1.4031,.077;-3.1413,1.2635,-1.238;-2.7795,2.0172,-.7161;-4.0271,1.1279,-.8861;1.5025,1.7205,1.6789;.6201,1.3723,1.9386;1.9794,.9583,1.3364; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212132/Gau-31774.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212132/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF244 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 13 14 17 18 19 19 21 21 23 23 24 26 26 29 29 2 3 4 5 6 7 23 11 17 19 17 21 12 15 17 14 16 30 23 18 29 20 27 22 25 24 25 26 27 28 30 31 1.3906 1.3912 1.3913 1.5056 1.0373 1.0361 1.4631 1.4745 1.8466 0.9766 0.9631 0.9635 0.99 0.964 1.6917 0.9816 0.9621 1.7359 1.7482 0.9923 1.6835 0.9668 1.7493 0.9636 1.7219 0.9948 0.9866 1.662 0.9855 0.9627 0.9835 0.9621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 14 14 16 8 8 8 9 9 12 8 8 20 10 10 22 6 6 6 14 14 24 24 24 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 16 30 30 9 12 18 12 18 18 20 27 27 22 25 25 14 24 25 24 25 25 27 28 28 30 31 31 109.8539 110.065 108.4045 110.6931 108.969 108.8066 115.7154 118.5425 109.6613 105.8089 107.1494 105.1145 105.7379 104.4475 117.1154 113.8526 122.8946 99.5576 111.9365 105.6616 99.1207 103.1717 103.3001 98.4644 103.8671 102.62 102.4651 106.9186 115.5474 105.909 104.7749 114.6612 109.3028 97.3709 105.2518 104.5901 98.5919 105.0687 104.9659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 17 11 13 17 23 21 19 13 5 5 17 11 13 17 23 21 19 13 6 7 8 12 14 18 24 25 27 30 6 7 8 12 14 18 24 25 27 30 23 11 19 17 23 29 26 23 26 29 23 11 19 17 23 29 26 23 26 29 3 8 6 3 3 5 9 1 1 1 3 8 6 3 3 5 9 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.0744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.3478 172.1149 173.0045 182.7151 174.3889 171.1245 167.0348 172.2616 182.4275 180.5285 183.2385 173.2508 180.589 188.7394 183.9858 186.0532 181.9516 176.4506 169.4136 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 2 2 3 3 4 4 1 1 6 6 1 1 1 7 7 7 7 7 7 15 15 15 16 16 16 30 30 30 14 14 16 16 9 9 12 12 18 18 8 8 9 9 12 12 8 8 20 20 10 10 10 22 22 22 6 6 14 14 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 5 5 5 5 5 5 11 11 11 11 23 23 23 23 23 23 17 17 17 17 17 17 23 23 23 23 23 23 29 29 29 29 19 19 19 19 19 19 29 29 29 29 29 29 26 26 26 26 23 23 23 23 23 23 26 26 26 26 26 26 6 7 6 7 6 7 12 15 12 15 14 24 25 14 24 25 8 9 18 8 9 18 6 24 25 6 24 25 18 31 18 31 20 27 20 27 20 27 30 31 30 31 30 31 24 28 24 28 6 14 24 6 14 24 27 28 27 28 27 28 109.1018 -117.5003 -10.4266 122.9713 -131.2093 2.1886 -97.6033 14.6728 38.7835 151.0597 60.1789 176.7433 -61.692 -76.6051 39.9592 161.5239 -58.2866 158.302 47.6412 -170.0381 46.5505 -64.1103 -116.0932 122.2521 2.0102 9.3552 -112.2995 127.4585 68.2233 -38.2861 -173.6716 79.819 -121.9038 137.8448 94.3378 -5.9136 -10.7119 -110.9633 23.0045 130.3014 141.7569 -110.9462 -101.6611 5.6357 68.9525 175.4179 -35.9497 70.5156 -30.7406 -143.6949 93.8092 75.2815 -37.6727 -160.1686 -90.2358 163.4675 23.3192 -82.9775 145.8065 39.5098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 407 A 394 A 612 407 1069.1236701123 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.30D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 60 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00075 0.00122 0.00211 0.00224 0.00345 0.00428 0.00440 0.00593 0.00614 0.00741 0.00787 0.01020 0.01071 0.01194 0.01465 0.01513 0.01536 0.01801 0.01885 0.02299 0.02454 0.02684 0.02879 0.03176 0.03668 0.03910 0.04124 0.04456 0.04528 0.04611 0.04855 0.05169 0.05275 0.05557 0.05824 0.05951 0.06064 0.06296 0.06585 0.06822 0.06995 0.07219 0.07429 0.07644 0.07831 0.08108 0.08463 0.08563 0.09463 0.09582 0.09845 0.10271 0.10432 0.11554 0.11643 0.12164 0.12409 0.12526 0.15030 0.15479 0.21510 0.24657 0.27371 0.29654 0.34367 0.36293 0.39430 0.41194 0.42496 0.46427 0.47166 0.47738 0.48644 0.49005 0.49673 0.50049 0.50736 0.52727 0.54444 0.54543 0.54743 0.54763 0.54844 0.54988 0.55179 0.55862 -7.12262901e-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 2.64091 2.64142 2.68096 2.82520 1.94728 1.93683 2.85252 2.89494 3.49570 1.84967 1.82433 1.82638 1.86826 1.82551 3.26857 1.85933 1.82352 3.39692 3.35754 1.87263 3.26375 1.84619 3.34536 1.82656 3.32005 1.86852 1.86264 3.29547 1.86523 1.82382 1.85404 1.83443 1.94939 1.90637 1.88954 1.91647 1.87651 1.92533 2.01291 2.03434 1.92766 1.87437 1.91658 1.84458 1.86041 1.77921 2.15623 2.06124 2.00023 1.68637 2.02386 1.85487 1.76289 1.80640 1.84193 1.72242 1.82291 1.87464 1.86126 1.97034 1.90525 1.87000 1.77829 2.04448 1.88956 1.68472 1.95240 1.83729 1.76202 1.83819 1.82543 3.11239 3.13010 2.97744 3.01906 3.18680 3.01375 2.91072 3.02668 2.99344 3.08292 3.17337 3.19356 3.00619 3.21532 3.48280 3.24881 3.19414 3.19563 3.08498 2.97170 2.82889 -1.15101 0.72024 3.02353 -1.36919 0.93409 -1.57937 0.42885 0.77492 2.78314 1.10961 3.08475 -1.16134 -1.25720 0.71794 2.75504 -1.11018 2.65530 0.65692 3.14069 0.62299 -1.37539 -2.33590 1.95292 -0.11450 -0.01640 -2.01077 2.20500 1.44897 -0.42142 -2.74156 1.67124 -2.07762 2.44951 1.66407 -0.09198 -0.13974 -1.89579 0.18650 2.06076 2.31577 -2.09316 -1.82743 0.04683 1.39003 -2.91380 -0.45386 1.52549 -0.54274 -2.72048 1.51731 1.38273 -0.79502 -2.84041 -1.61650 2.78247 0.40795 -1.47626 2.58354 0.69933 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 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 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 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 0.00001 -0.00001 -0.00001 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 -0.00001 -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 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00001 -0.00008 -0.00000 -0.00007 0.00000 0.00019 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 -0.00001 -0.00000 0.00027 0.00019 0.00001 -0.00016 -0.00001 0.00011 -0.00001 0.00001 -0.00000 -0.00001 -0.00009 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00004 -0.00002 0.00000 0.00005 -0.00004 0.00005 -0.00007 0.00015 -0.00017 -0.00009 0.00001 -0.00003 -0.00010 -0.00007 -0.00006 -0.00001 -0.00001 0.00004 -0.00001 0.00006 -0.00001 -0.00021 -0.00003 0.00000 0.00027 -0.00008 -0.00005 -0.00006 0.00005 -0.00007 0.00010 0.00002 0.00001 0.00026 -0.00001 -0.00003 -0.00002 0.00001 0.00008 0.00005 0.00010 0.00004 -0.00008 0.00002 -0.00021 -0.00009 0.00018 0.00000 0.00007 -0.00016 0.00006 0.00003 0.00005 -0.00013 -0.00024 0.00017 -0.00014 -0.00018 0.00020 0.00040 0.00022 0.00042 0.00022 0.00041 -0.00012 -0.00029 -0.00000 -0.00017 0.00021 0.00004 0.00005 0.00009 -0.00008 -0.00007 -0.00003 0.00005 -0.00001 0.00015 0.00023 0.00018 -0.00017 -0.00005 -0.00007 -0.00033 -0.00021 -0.00024 0.00021 0.00027 0.00007 0.00013 0.00012 0.00017 0.00018 0.00023 0.00010 0.00015 -0.00015 -0.00014 -0.00019 -0.00019 -0.00016 -0.00015 0.00012 0.00040 0.00017 0.00045 -0.00029 -0.00026 -0.00028 -0.00023 -0.00020 -0.00022 0.00008 0.00003 -0.00005 -0.00010 0.00014 0.00008 0.00006 0.00010 -0.00006 -0.00002 0.00000 0.00010 0.00013 -0.00022 -0.00023 0.00001 0.00001 0.00001 0.00002 0.00001 0.00006 -0.00003 0.00000 0.00006 0.00018 0.00000 0.00014 0.00004 -0.00001 0.00001 0.00005 0.00001 0.00001 -0.00012 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00005 -0.00000 0.00004 -0.00007 0.00012 -0.00008 -0.00020 -0.00013 -0.00002 -0.00008 -0.00005 0.00010 -0.00027 -0.00015 0.00007 -0.00027 0.00048 0.00012 -0.00001 -0.00039 -0.00004 0.00013 -0.00014 -0.00001 -0.00068 -0.00020 0.00022 -0.00006 -0.00004 -0.00006 -0.00002 -0.00006 0.00005 0.00005 -0.00002 -0.00024 0.00028 0.00005 0.00018 0.00001 -0.00010 0.00028 -0.00005 0.00012 0.00007 0.00004 -0.00011 0.00015 0.00021 -0.00004 0.00001 -0.00041 0.00021 0.00028 -0.00016 -0.00007 -0.00003 0.00021 0.00004 -0.00048 0.00011 -0.00040 0.00004 -0.00047 -0.00016 -0.00028 -0.00064 -0.00076 -0.00011 -0.00011 -0.00028 0.00032 0.00033 0.00015 -0.00014 -0.00006 0.00021 -0.00000 0.00008 0.00035 0.00017 0.00020 0.00033 -0.00015 -0.00012 0.00001 0.00035 0.00007 0.00015 -0.00013 -0.00007 0.00009 0.00001 0.00016 0.00027 0.00042 -0.00022 -0.00018 0.00003 0.00007 0.00004 0.00007 -0.00004 0.00002 0.00004 0.00010 0.00018 -0.00010 0.00003 -0.00018 -0.00046 -0.00032 -0.00025 -0.00029 -0.00002 -0.00006 -0.00006 -0.00010 0.00006 0.00011 -0.00013 -0.00002 -0.00007 0.00010 0.00032 -0.00025 -0.00027 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00004 0.00000 0.00034 0.00036 0.00001 -0.00002 0.00003 0.00010 0.00000 0.00006 0.00001 -0.00000 -0.00021 0.00000 0.00000 -0.00002 0.00000 -0.00006 -0.00001 -0.00002 0.00004 -0.00003 0.00008 -0.00003 -0.00028 0.00001 -0.00019 -0.00018 -0.00004 0.00008 -0.00037 -0.00022 0.00002 -0.00028 0.00048 0.00016 -0.00001 -0.00033 -0.00006 -0.00008 -0.00017 -0.00001 -0.00040 -0.00028 0.00016 -0.00011 0.00001 -0.00013 0.00009 -0.00004 0.00007 0.00031 -0.00004 -0.00028 0.00026 0.00006 0.00025 0.00007 -0.00000 0.00032 -0.00013 0.00015 -0.00014 -0.00005 0.00007 0.00016 0.00028 -0.00021 0.00008 -0.00038 0.00026 0.00015 -0.00040 0.00010 -0.00017 0.00003 0.00024 -0.00008 0.00034 0.00002 0.00026 -0.00006 -0.00029 -0.00057 -0.00065 -0.00093 0.00009 -0.00007 -0.00024 0.00041 0.00025 0.00008 -0.00017 -0.00001 0.00021 0.00015 0.00031 0.00053 0.00000 0.00015 0.00025 -0.00049 -0.00033 -0.00023 0.00056 0.00033 0.00023 -0.00000 0.00005 0.00026 0.00018 0.00039 0.00036 0.00057 -0.00036 -0.00032 -0.00017 -0.00012 -0.00012 -0.00008 0.00008 0.00042 0.00021 0.00055 -0.00012 -0.00036 -0.00025 -0.00041 -0.00066 -0.00054 -0.00017 -0.00026 -0.00007 -0.00017 0.00008 -0.00002 2.64097 2.64153 2.68082 2.82518 1.94721 1.93693 2.85284 2.89469 3.49544 1.84969 1.82433 1.82639 1.86827 1.82552 3.26859 1.85930 1.82353 3.39725 3.35790 1.87265 3.26373 1.84622 3.34546 1.82657 3.32011 1.86853 1.86264 3.29526 1.86523 1.82382 1.85402 1.83443 1.94933 1.90635 1.88952 1.91651 1.87648 1.92541 2.01288 2.03406 1.92767 1.87419 1.91641 1.84454 1.86049 1.77884 2.15601 2.06125 1.99995 1.68685 2.02402 1.85485 1.76256 1.80634 1.84185 1.72224 1.82290 1.87424 1.86097 1.97050 1.90514 1.87001 1.77816 2.04457 1.88952 1.68478 1.95271 1.83725 1.76175 1.83845 1.82549 3.11264 3.13017 2.97744 3.01939 3.18667 3.01390 2.91058 3.02663 2.99351 3.08307 3.17365 3.19336 3.00627 3.21494 3.48307 3.24896 3.19373 3.19573 3.08480 2.97173 2.82913 -1.15109 0.72058 3.02355 -1.36894 0.93403 -1.57965 0.42828 0.77428 2.78221 1.10970 3.08468 -1.16157 -1.25679 0.71819 2.75512 -1.11035 2.65529 0.65712 3.14084 0.62330 -1.37487 -2.33590 1.95308 -0.11424 -0.01689 -2.01110 2.20476 1.44953 -0.42109 -2.74133 1.67124 -2.07758 2.44977 1.66425 -0.09159 -0.13938 -1.89522 0.18614 2.06044 2.31560 -2.09328 -1.82755 0.04675 1.39011 -2.91338 -0.45366 1.52604 -0.54285 -2.72085 1.51706 1.38232 -0.79568 -2.84095 -1.61666 2.78221 0.40788 -1.47643 2.58361 0.69930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001769 0.000491 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.495226e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 13 14 17 18 19 19 21 21 23 23 24 26 26 29 29 2 3 4 5 6 7 23 11 17 19 17 21 12 15 17 14 16 30 23 18 29 20 27 22 25 24 25 26 27 28 30 31 1.3975 1.3978 1.4187 1.495 1.0305 1.0249 1.5095 1.5319 1.8498 0.9788 0.9654 0.9665 0.9886 0.966 1.7297 0.9839 0.965 1.7976 1.7767 0.991 1.7271 0.977 1.7703 0.9666 1.7569 0.9888 0.9857 1.7439 0.987 0.9651 0.9811 0.9707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 14 14 16 8 8 8 9 9 12 8 8 20 10 10 22 6 6 6 14 14 24 24 24 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 16 30 30 9 12 18 12 18 18 20 27 27 22 25 25 14 24 25 24 25 25 27 28 28 30 31 31 111.6918 109.2268 108.2629 109.8058 107.5159 110.3133 115.3314 116.5593 110.4468 107.3938 109.8122 105.6865 106.5937 101.941 123.5431 118.1002 114.6048 96.6217 115.9587 106.2761 101.0059 103.4992 105.5349 98.6872 104.4448 107.4091 106.6421 112.8923 109.1628 107.1433 101.8884 117.1403 108.2638 96.5272 111.8643 105.2687 100.9565 105.3203 104.5894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 17 11 13 17 23 21 19 13 5 5 17 11 13 17 23 21 19 6 7 8 12 14 18 24 25 27 30 6 7 8 12 14 18 24 25 27 23 11 19 17 23 29 26 23 26 29 23 11 19 17 23 29 26 23 26 3 8 6 3 3 5 9 1 1 1 3 8 6 3 3 5 9 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.3268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.3417 170.5949 172.9796 182.5901 172.6752 166.7718 173.4157 171.5115 176.638 181.8208 182.9778 172.2418 184.2245 199.5499 186.143 183.0106 183.096 176.7562 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 2 2 3 3 4 4 1 1 6 6 1 1 1 7 7 7 7 7 7 15 15 15 16 16 16 30 30 30 14 14 16 16 9 9 12 12 18 18 8 8 9 9 12 12 8 8 20 20 10 10 10 22 22 22 6 6 14 14 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 5 5 5 5 5 5 11 11 11 11 23 23 23 23 23 23 17 17 17 17 17 17 23 23 23 23 23 23 29 29 29 29 19 19 19 19 19 19 29 29 29 29 29 29 26 26 26 26 23 23 23 23 23 23 26 26 26 26 26 6 7 6 7 6 7 12 15 12 15 14 24 25 14 24 25 8 9 18 8 9 18 6 24 25 6 24 25 18 31 18 31 20 27 20 27 20 27 30 31 30 31 30 31 24 28 24 28 6 14 24 6 14 24 27 28 27 28 27 162.0835 -65.9478 41.2668 173.2355 -78.449 53.5197 -90.4909 24.5715 44.3998 159.4623 63.5759 176.7432 -66.5396 -72.0322 41.1351 157.8523 -63.6089 152.1376 37.6386 179.9483 35.6948 -78.8042 -133.8371 111.8943 -6.5602 -0.9398 -115.2084 126.3371 83.0197 -24.1455 -157.0797 95.7551 -119.039 140.3467 95.3442 -5.27 -8.0067 -108.621 10.6856 118.0727 132.6837 -119.9293 -104.7039 2.6831 79.6429 -166.9485 -26.0045 87.4042 -31.0966 -155.8723 86.9356 79.2244 -45.5513 -162.7435 -92.6186 159.424 23.3737 -84.5836 148.0258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0325613403 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5663,-1.766,-.2172;1.6942,-3.0309,-.7807;1.0089,-1.869,1.0534;2.808,-1.1411,-.1601;.6506,-.9478,-1.0884;-.2857,-.7443,-.691;1.0291,-.0969,-1.5426;-1.0844,3.2172,-.0187;1.1611,3.8545,-.5908;-1.8803,-3.4915,-.4193;1.486,1.1289,-2.223;1.2044,1.8802,-1.643;-1.0515,.9679,2.174;-1.2642,.3631,1.4307;2.4493,1.1313,-2.1876;-1.2774,.486,2.9755;.6857,3.0211,-.5068;1.0374,2.5939,.317;-1.9946,3.1764,.3328;-1.903,2.6192,1.1175;-2.3127,-3.0736,.3335;-1.7386,-3.2871,1.0774;-1.58,-.5116,-.0496;-2.212,.0663,-.5559;-1.9832,-1.4031,.077;-3.1413,1.2635,-1.238;-2.7795,2.0172,-.7161;-4.0271,1.1279,-.8861;1.5025,1.7205,1.6789;.6201,1.3723,1.9386;1.9794,.9583,1.3364; 0.000000 1.390596 0.000000 1.391230 2.276702 0.000000 1.391288 2.279690 2.288916 0.000000 1.505621 2.350047 2.358852 2.356515 0.000000 2.167534 3.025942 2.446222 3.163856 1.037300 0.000000 2.197989 3.103348 3.143184 2.483108 1.036103 1.694911 0.000000 5.647796 6.880339 5.603601 5.845064 4.637007 4.096720 4.215720 0.000000 5.647443 6.908542 5.956882 5.277587 4.854913 4.821996 4.066551 2.403275 0.000000 3.859678 3.622118 3.626180 5.250897 3.650171 3.188118 4.609717 6.767625 7.952564 0.000000 3.522778 4.407575 4.466437 3.339970 2.509504 2.999020 1.474528 3.978279 3.193494 5.994408 0.000000 3.931741 5.010158 4.622199 3.728001 2.934593 3.164540 1.987411 3.108778 2.237561 6.314124 0.990033 0.000000 4.477152 5.679730 3.680934 4.979139 4.148572 3.424409 4.390411 3.141346 4.568595 5.224827 5.079175 4.526660 0.000000 3.906410 5.016081 3.208050 4.623409 3.425043 2.585638 3.783001 3.206079 4.707280 4.319733 4.636715 4.224111 0.981611 0.000000 3.613449 4.457964 4.645488 3.066427 2.960799 3.638358 1.985378 4.641325 3.409490 6.575952 0.963975 1.551488 5.595175 5.241413 0.000000 4.832279 5.941989 3.803632 5.400920 4.721037 3.992534 5.106119 4.057305 5.478295 5.263871 5.922279 5.425249 0.962122 1.549700 6.400182 0.000000 4.876049 6.141531 5.143105 4.684864 4.011473 3.893011 3.303480 1.846555 0.963122 7.000446 2.677017 1.691669 3.797350 3.823727 3.083317 4.733569 0.000000 4.424274 5.768411 4.523357 4.160873 3.829972 3.729634 3.270891 2.236730 1.558306 6.788801 2.966299 2.092521 3.233569 3.393287 3.225771 4.107254 0.992324 0.000000 6.116388 7.305996 5.915811 6.476785 5.101631 4.397803 4.834733 0.976588 3.357297 6.711216 4.779015 3.977156 3.026053 3.107073 5.503021 3.838846 2.812996 3.087487 0.000000 5.748690 6.961762 5.350459 6.161622 4.910269 4.147230 4.801096 1.522711 3.719305 6.301040 4.986489 4.221672 2.137289 2.365646 5.663936 2.897270 3.082392 3.047546 0.966769 0.000000 4.130341 4.159155 3.605938 5.495474 3.914392 3.253405 4.852648 6.419293 7.805169 0.963525 6.215041 6.388837 4.616514 3.756890 6.834820 4.552186 6.844151 6.583683 6.258166 5.761142 0.000000 3.861524 3.911746 3.091976 5.177641 3.983838 3.421120 4.970012 6.628328 7.886237 1.517214 6.386733 6.539268 4.447439 3.697775 6.908012 4.248678 6.941156 6.547553 6.511301 5.908702 0.963595 0.000000 3.391223 4.195371 3.124326 4.434243 2.498992 1.463140 3.034475 3.761704 5.183536 3.017750 4.100564 4.001539 2.722610 1.748155 4.848225 3.199629 4.221630 4.077896 3.730926 3.356834 2.692163 2.999745 0.000000 4.212747 4.990085 4.087692 5.178258 3.083276 2.094269 3.391862 3.389427 5.072415 3.575842 4.193236 4.017951 3.100279 2.220989 5.052179 3.676919 4.138819 4.208233 3.241912 3.068035 3.265007 3.759869 0.994842 0.000000 3.580062 4.111965 3.181672 4.804184 2.915904 1.976244 3.660999 4.707867 6.162359 2.149060 4.871945 4.888681 3.299543 2.338530 5.585591 3.530935 5.199732 5.015740 4.586687 4.155452 1.721943 2.147065 0.986602 1.616167 0.000000 5.690421 6.483211 5.682151 6.506713 4.392132 3.533367 4.397208 3.087820 5.063888 4.986991 4.732865 4.407920 4.011978 3.384662 5.672219 4.672413 4.274309 4.652887 2.727939 2.986540 4.686841 5.294883 2.645906 1.661958 3.190762 0.000000 5.783344 6.745400 5.708365 6.442316 4.549231 3.720926 4.433697 2.190879 4.349709 5.589467 4.610206 4.092623 3.526975 3.104985 5.503669 4.269487 3.613756 3.996070 1.749342 2.119602 5.218791 5.695177 2.877110 2.038050 3.600187 0.985535 0.000000 6.333090 7.073859 6.172886 7.238341 5.121598 4.188245 5.243675 3.711746 5.868469 5.115248 5.672854 5.339262 4.271270 3.685929 6.605887 4.783752 5.092968 5.407914 3.132586 3.278690 4.698888 5.346465 3.062059 2.128554 3.392819 0.962724 1.541469 0.000000 3.969246 5.353667 3.676866 3.643462 3.937460 3.858673 3.728946 3.437129 3.133982 6.558303 3.946478 3.339004 2.708270 3.091769 4.024076 3.306583 2.671301 1.683462 4.020170 3.566616 6.272962 5.995209 4.179923 4.639847 4.947025 5.502915 4.915271 6.124302 0.000000 3.923200 5.285445 3.382408 3.938077 3.813995 3.495033 3.800575 3.184297 3.584922 5.955551 4.257632 3.664258 1.735887 2.197070 4.519889 2.336969 2.950012 2.072711 3.559535 2.931767 5.562747 5.292914 3.513160 3.993583 4.236196 4.924481 4.361270 5.443810 0.983545 0.000000 3.163239 4.525123 3.002584 2.708018 3.358357 3.484233 3.210145 4.040507 3.573716 6.146628 3.597416 3.213543 3.144592 3.299153 3.559363 3.676550 3.053871 2.145216 4.660521 4.228494 5.973688 5.649244 4.092785 4.684473 4.781686 5.739537 5.289750 6.406764 0.962143 1.543321 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3259,-.5345,-.0018;-3.5308,-.1056,-.5477;-2.0838,.1348,1.1935;-2.3575,-1.9103,.2028;-1.2224,-.2137,-.9746;-.5802,.5498,-.6909;-.6767,-.9958,-1.3797;3.3207,-.5604,-.1134;2.7923,-2.8855,-.4144;-2.2326,3.2752,-.6134;.1496,-2.048,-1.9997;.9757,-2.0974,-1.4563;1.4462,.7079,2.065;.9729,1.1027,1.3011;-.3001,-2.8875,-1.8503;1.1727,1.2181,2.8335;2.2873,-2.0658,-.3883;1.7911,-2.0841,.4708;3.7331,.2914,.1275;3.2427,.5581,.9169;-1.6194,3.534,.0833;-2.0366,3.2115,.8898;.2698,1.6381,-.2072;1.0483,1.8633,-.7842;-.3181,2.4267,-.1303;2.5023,2.0362,-1.5704;3.0242,1.4172,-1.0084;2.8197,2.9117,-1.3262;.8783,-1.9335,1.8773;1.0018,-.9698,2.0301;-.0363,-2.0248,1.5929; 0.5191179 0.3666890 0.2919994 -24.64392 -24.64260 -24.63994 -19.14901 -19.14149 -19.13638 -19.13130 -19.12734 -19.12714 -19.12603 -19.12517 -19.12215 -6.85842 -1.20428 -1.15909 -1.15618 -1.05409 -1.03544 -1.03191 -1.02723 -1.02096 -1.01445 -1.00944 -1.00631 -0.99759 -0.58607 -0.57623 -0.55020 -0.54680 -0.54263 -0.54109 -0.53744 -0.53286 -0.53137 -0.52870 -0.52624 -0.50650 -0.49775 -0.44596 -0.43241 -0.42845 -0.42060 -0.41712 -0.41446 -0.41039 -0.40528 -0.40019 -0.39386 -0.39074 -0.38490 -0.37902 -0.36891 -0.35462 -0.33845 -0.33625 -0.33239 -0.32972 -0.32696 -0.32552 -0.32463 -0.31972 -0.00727 0.01369 0.02246 0.03026 0.04868 0.05825 0.06545 0.08185 0.08677 0.09731 0.10747 0.11449 0.12032 0.12273 0.12547 0.13734 0.14188 0.14485 0.15182 0.15577 0.16278 0.17223 0.17605 0.17948 0.18288 0.18871 0.19401 0.19806 0.20513 0.21186 0.21361 0.21615 0.22892 0.23129 0.23591 0.23894 0.24296 0.25276 0.25730 0.26122 0.26484 0.26642 0.26885 0.27153 0.27950 0.28553 0.29184 0.29457 0.29776 0.30390 0.30722 0.31326 0.31407 0.31907 0.32310 0.32797 0.34333 0.35415 0.36234 0.37383 0.37743 0.38438 0.39060 0.39667 0.41665 0.43653 0.44764 0.45664 0.47752 0.48296 0.49506 0.50162 0.51312 0.52015 0.52571 0.52925 0.53116 0.54291 0.55176 0.55949 0.56809 0.57547 0.57990 0.58278 0.60261 0.61338 0.61792 0.64501 0.64848 0.65640 0.66652 0.68608 0.69788 0.70906 0.71288 0.76863 0.92439 0.93420 0.93923 0.95431 0.95962 0.97367 0.98222 0.98823 0.99065 1.00002 1.01854 1.02541 1.03065 1.03813 1.04781 1.05637 1.07588 1.08145 1.08416 1.09525 1.10273 1.10882 1.11463 1.12636 1.14607 1.15728 1.17075 1.18846 1.20692 1.23079 1.24440 1.25469 1.27083 1.28390 1.28646 1.30554 1.31425 1.32269 1.33285 1.33832 1.34214 1.34987 1.35681 1.37213 1.37788 1.38689 1.39666 1.40165 1.40417 1.41253 1.42089 1.43169 1.44646 1.45339 1.46278 1.46722 1.47193 1.48495 1.48758 1.50108 1.52363 1.53872 1.55176 1.55369 1.57092 1.57961 1.58954 1.61491 1.63094 1.64185 1.65335 1.65680 1.66663 1.68949 1.69951 1.71365 1.73482 1.74414 1.74839 1.77310 1.78750 1.79795 1.84437 1.89315 1.95382 1.97556 1.98582 1.99517 2.01703 2.02567 2.03462 2.05151 2.06338 2.08079 2.10366 2.14531 2.20767 2.26009 2.27656 2.29990 2.30894 2.31473 2.32119 2.34569 2.38056 2.38311 2.42346 2.44842 2.47817 2.48786 2.57409 2.59226 2.61043 2.64560 2.66323 2.66715 2.68676 2.71826 2.73442 2.74999 2.77216 2.78109 2.81375 2.82369 2.84065 2.87122 2.88690 2.91455 3.07310 3.08107 3.08723 3.08949 3.09683 3.10670 3.12408 3.12453 3.12654 3.14177 3.15170 3.17206 3.18408 3.19416 3.20462 3.20899 3.26433 3.27525 3.30249 3.30685 3.31270 3.31913 3.32414 3.33852 3.35168 3.37922 3.49507 3.62295 3.66606 3.68868 3.70347 3.72293 3.74091 3.75781 3.76290 3.77704 3.80383 3.80472 3.80836 3.81884 3.83585 3.85396 3.87549 3.90117 3.90348 3.92186 3.92415 3.92842 3.93481 3.96246 3.96780 3.97333 3.99549 3.99904 4.11494 4.26134 4.26957 4.38985 4.65255 4.65328 4.99165 4.99855 5.00422 5.02257 5.04184 5.05062 5.08140 5.10766 5.13056 5.37455 5.39013 5.40093 5.42996 5.43247 5.44691 5.45870 5.49024 5.59314 5.61307 5.65989 5.67490 5.67925 5.68459 5.69411 5.71276 5.74483 5.86123 6.31969 6.33243 6.34042 6.41019 6.41458 6.42690 6.44900 6.58945 6.59525 14.57726 49.88219 49.88700 49.88995 49.90430 49.91706 49.92900 49.95984 49.96089 49.99180 66.82785 66.84056 66.85525 1-A. 4.6692 2.3339 1.4096 5.4069 -107.6201 -60.1490 -88.3593 -10.8965 1.7669 11.4113 -22.2440 25.2271 -2.9832 -10.8965 1.7669 11.4113 10.5018 -35.2694 39.9978 35.4842 24.7966 4.1636 -15.6464 26.7739 -23.9180 9.3347 -2823.0946 -1428.0652 -790.1836 -143.0459 -43.2192 -11.5932 70.7667 42.9245 84.2148 -446.1597 -542.6307 -362.7177 21.6559 -22.1425 5.8768 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6628,-1.7132,-.3397;2.5964,-2.2177,-1.2492;1.0135,-2.7372,.3556;2.3208,-.8524,.5761;.6231,-.9594,-1.1052;-.2582,-.7874,-.5997;.9337,-.1078,-1.5834;-.9242,3.23,-.0366;1.3802,3.9189,-.5381;-2.1708,-3.6706,-.2361;1.3316,1.166,-2.3358;1.2114,1.9258,-1.7148;-1.2118,1.1361,2.2293;-1.3895,.4042,1.5962;2.2753,1.1435,-2.5414;-1.5942,.8688,3.074;.8627,3.1049,-.4983;1.1585,2.6275,.3182;-1.8308,3.1257,.3173;-1.7075,2.5441,1.0925;-2.4824,-3.1475,.5145;-1.975,-3.4798,1.2671;-1.561,-.5972,.1386;-2.1705,-.0491,-.4145;-1.9643,-1.4895,.251;-2.9815,1.219,-1.295;-2.63,1.9699,-.7595;-3.9332,1.216,-1.1345;1.4606,1.6138,1.6835;.5451,1.4242,1.9811;1.7766,.7735,1.3142; 0.000000 1.397510 0.000000 1.397781 2.313189 0.000000 1.418700 2.295985 2.304417 0.000000 1.495029 2.344703 2.333837 2.391745 0.000000 2.148306 3.258237 2.516252 2.835237 1.030455 0.000000 2.157738 2.707029 3.268047 2.672487 1.024925 1.688257 0.000000 5.587492 6.598638 6.286179 5.250888 4.592105 4.111036 4.121282 0.000000 5.642674 6.296213 6.725833 4.989140 4.969182 4.983768 4.184019 2.456871 0.000000 4.305701 5.085594 3.370621 5.364413 3.988939 3.478867 4.913918 7.015111 8.384551 0.000000 3.519013 3.772176 4.751793 3.678487 2.556102 3.058974 1.531935 3.825581 3.288235 6.329913 0.000000 3.916216 4.393543 5.105796 3.767920 3.007018 3.280976 2.056631 3.012967 2.320665 6.704104 0.988639 0.000000 4.793929 6.152185 4.844020 4.377952 4.344741 3.551442 4.548283 3.098690 4.703303 5.486509 5.225876 4.695879 0.000000 4.189008 5.554927 4.145029 4.047971 3.634208 2.742607 3.971035 3.296703 4.957811 4.535548 4.842042 4.476906 0.983917 0.000000 3.658271 3.615297 5.004446 3.701930 3.035537 3.730559 2.069589 4.567696 3.537952 6.946721 0.966021 1.557897 5.909225 5.576437 0.000000 5.378486 6.765821 5.214601 4.952688 5.071888 4.245474 5.388402 3.962381 5.585473 5.647532 6.157445 5.649853 0.964967 1.562545 6.824976 0.000000 4.886615 5.647900 5.906054 4.352028 4.116338 4.051791 3.391689 1.849847 0.965392 7.428162 2.712119 1.729651 3.952143 4.093069 3.164888 4.878278 0.000000 4.419117 5.291456 5.366751 3.677896 3.895955 3.809395 3.338884 2.196973 1.565316 7.145410 3.034710 2.151308 3.390412 3.615074 3.409763 4.273727 0.990954 0.000000 6.004326 7.113718 6.516486 5.755708 4.973244 4.315832 4.659400 0.978805 3.416327 6.827198 4.569470 3.850189 2.828015 3.039275 5.381509 3.570606 2.814374 3.030548 0.000000 5.615610 6.832362 5.986547 5.294353 4.747249 4.007917 4.600943 1.535888 3.752662 6.371994 4.784201 4.096709 1.876326 2.221329 5.570371 2.597285 3.074237 2.969896 0.976961 0.000000 4.468752 5.456065 3.523423 5.323739 4.129772 3.429001 5.030947 6.588181 8.121641 0.966481 6.424682 6.659708 4.785795 3.870224 7.098298 4.844586 7.162911 6.829688 6.309988 5.773130 0.000000 4.351600 5.368578 3.211386 5.082782 4.327802 3.698760 5.287338 6.915557 8.322019 1.527878 6.745155 6.947267 4.776420 3.941556 7.344617 4.724338 7.384198 6.929457 6.674931 6.032347 0.966576 0.000000 3.444935 4.672869 3.354809 3.914767 2.539413 1.509487 3.070543 3.883768 5.431712 3.155619 4.195062 4.181700 2.738112 1.776733 4.992905 3.281253 4.470490 4.222136 3.736891 3.286220 2.737564 3.123166 0.000000 4.179611 5.303037 4.237490 4.668886 3.018269 2.058180 3.317473 3.528275 5.326132 3.625823 4.175247 4.126529 3.051784 2.204151 5.070569 3.652936 4.376655 4.333953 3.275694 3.034861 3.249626 3.825588 0.988778 0.000000 3.681717 4.855941 3.230270 4.344420 2.968975 2.031554 3.697615 4.841337 6.407739 2.244289 4.960442 5.060981 3.372508 2.392920 5.718715 3.697000 5.446266 5.167783 4.617605 4.128498 1.756897 2.234646 0.985666 1.600028 0.000000 5.574974 6.551761 5.859671 5.992217 4.216033 3.453306 4.143938 3.140117 5.185267 5.068122 4.437284 4.272770 3.944560 3.399643 5.403058 4.597311 4.355436 4.661136 2.749374 3.013226 4.752809 5.445673 2.715023 1.743889 3.280348 0.000000 5.671871 6.714962 6.056014 5.853218 4.391286 3.640581 4.206590 2.240566 4.464207 5.683282 4.338849 3.958659 3.411694 3.088673 5.283911 4.120811 3.681801 3.993330 1.770288 2.147282 5.275659 5.851072 2.922201 2.099219 3.664963 0.987036 0.000000 6.366137 7.378252 6.505216 6.805711 5.049105 4.219611 5.063636 3.783635 5.991136 5.271750 5.400390 5.225678 4.327594 3.819244 6.366292 4.827346 5.193650 5.479823 3.189799 3.417282 4.885073 5.626044 3.245872 2.286087 3.621607 0.965124 1.551592 0.000000 3.899141 4.956897 4.571021 2.836982 3.885822 3.732775 3.730169 3.355340 3.202447 6.693011 4.046207 3.421667 2.769034 3.097365 4.328352 3.438019 2.709401 1.727101 3.871124 3.354276 6.291516 6.157975 4.050332 4.511252 4.838633 5.362800 4.777864 6.098576 0.000000 4.059390 5.282550 4.492030 3.210904 3.900363 3.492495 3.899187 3.080831 3.642494 6.184544 4.395552 3.788841 1.797572 2.220641 4.850284 2.465640 3.012158 2.142333 3.362840 2.667969 5.675962 5.559588 3.452036 3.909468 4.216636 4.817915 4.229700 5.459508 0.981118 0.000000 2.988682 4.023693 3.718390 1.866695 3.191722 3.200088 3.143776 3.892763 3.671727 6.142948 3.697865 3.289651 3.146340 3.200042 3.905241 3.803720 3.091163 2.193435 4.420412 3.914458 5.844057 5.671620 3.794836 4.386883 4.499587 5.444843 5.014976 6.228514 0.970738 1.544257 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3176,-.6678,.0283;-3.2626,-1.4176,-.6772;-2.877,.4955,.5646;-1.7726,-1.4631,1.0691;-1.243,-.2524,-.9244;-.6507,.529,-.6076;-.6659,-1.0018,-1.3193;3.2671,-.6279,-.1458;2.7989,-3.0397,-.1583;-2.3209,3.58,-.6754;.224,-2.0717,-1.9598;1.0054,-2.1994,-1.3677;1.7247,1.0044,1.9893;1.1014,1.376,1.3249;-.2384,-2.9198,-1.9687;1.73,1.6168,2.735;2.312,-2.2096,-.2344;1.8225,-2.0955,.6197;3.6124,.2739,.0144;3.1047,.5778,.7917;-1.6529,3.7512,.0018;-2.1141,3.603,.8382;.1671,1.7118,-.1486;.8828,1.8871,-.808;-.4348,2.4921,-.1312;2.3018,1.8466,-1.8208;2.8555,1.297,-1.2162;2.7415,2.705,-1.858;.8994,-1.6388,2.0061;1.1683,-.7007,2.1084;-.0207,-1.5974,1.6993; 0.4910615 0.3668341 0.2879794 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.42D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 1.83698782e+00 9.18228400e-01 5.54570423e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.004823830 0.005062041 -0.004884429 0.000909774 -0.009473925 -0.004228984 -0.004421875 0.000146314 0.008197548 0.007615333 0.005904762 0.000011400 -0.000464024 0.000148126 -0.000415331 0.002701018 -0.000373358 0.000084280 -0.000529165 -0.003714247 0.002276257 0.003334261 0.000290324 -0.001267990 0.000913019 0.002556433 -0.000587921 0.000537093 -0.001907944 -0.003072703 -0.000224728 0.000847554 -0.002329430 -0.000398874 0.001205249 0.000653738 -0.000020079 0.003965877 0.000155360 -0.000758857 -0.001848203 -0.002309314 0.002838160 0.000155161 -0.000716981 -0.000722246 -0.001230424 0.002624026 -0.002084083 -0.000141551 -0.000503294 0.000180393 0.000196893 0.000330648 -0.002303367 0.001748320 -0.001365443 0.000905553 -0.002924546 0.003942143 -0.002396662 0.000336168 0.000125301 0.001419439 -0.000736559 0.003268501 -0.001926539 0.001023817 0.000738423 0.000956348 -0.001610516 0.000786463 0.000125386 0.000819483 -0.000261956 -0.000039573 0.000193672 -0.002621824 0.000761132 0.001635229 0.000675516 -0.003360513 -0.000394607 0.000028597 0.001200896 0.002167524 0.001289425 -0.002314404 -0.000466270 0.000765770 0.002391013 -0.003580797 -0.001387798 0.009473925 0.002536656 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.03925540453 -1013.03925628663 -0.000000882100 -1013.03925628243 0.000000004206 -1013.03925629870 -0.000000016270 -1013.03925629878 -0.000000000078 -1013.03925629879 -0.000000000016 -1013.03925630 6 1.009733919401e+03 -4.521766355300e+03 1.438799682333e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT51343.900S Fri Sep 30 00:57:52 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.070641 -0.422506 -0.465152 -0.462531 -0.981474 0.575287 0.580145 0.373360 0.338831 0.308448 -0.744783 0.455166 -0.746872 0.403656 0.322620 0.335673 -0.772035 0.424955 -0.678857 0.320615 -0.595180 0.309286 -0.935513 0.498312 0.474252 -0.760880 0.425448 0.320487 -0.658347 0.397154 0.289790 -0.00000 -24.65150 -24.64773 -24.64655 -19.16310 -19.14090 -19.13575 -19.13151 -19.13146 -19.13098 -19.12416 -19.12054 -19.11594 -6.86892 -1.20627 -1.16245 -1.16122 -1.06349 -1.03277 -1.02964 -1.02512 -1.01645 -1.01441 -1.00843 -1.00387 -0.99502 -0.59357 -0.58450 -0.55278 -0.54773 -0.54437 -0.54157 -0.53955 -0.53636 -0.52846 -0.52209 -0.52155 -0.50889 -0.49925 -0.44312 -0.43790 -0.42879 -0.42336 -0.42034 -0.41409 -0.40686 -0.40353 -0.39980 -0.39801 -0.39142 -0.38711 -0.37713 -0.37393 -0.36397 -0.34037 -0.33633 -0.33379 -0.32886 -0.32880 -0.32444 -0.32229 -0.31685 -0.00568 0.01517 0.02231 0.03145 0.04973 0.05895 0.06310 0.07993 0.08539 0.09873 0.10991 0.11559 0.12011 0.12107 0.12438 0.13503 0.14248 0.14479 0.15516 0.15564 0.16547 0.17214 0.17597 0.17925 0.18576 0.19288 0.19355 0.19602 0.20739 0.20748 0.21172 0.21730 0.22208 0.23003 0.23414 0.24014 0.24544 0.24953 0.25205 0.25744 0.26416 0.26770 0.26979 0.27333 0.27792 0.28394 0.28708 0.29129 0.29490 0.29904 0.30206 0.30541 0.30915 0.31195 0.31935 0.32920 0.33404 0.33924 0.34820 0.35917 0.37141 0.38120 0.39179 0.39497 0.41601 0.43750 0.44574 0.46379 0.47384 0.48424 0.49505 0.50078 0.50716 0.51597 0.52369 0.52860 0.53053 0.53476 0.55155 0.56563 0.56640 0.57462 0.58486 0.59968 0.60682 0.61030 0.62577 0.63869 0.64486 0.64708 0.67164 0.68180 0.69363 0.70671 0.72181 0.77890 0.92186 0.94637 0.94919 0.96190 0.96276 0.98147 0.98471 0.98942 1.00115 1.00335 1.02504 1.03639 1.03904 1.05020 1.05382 1.05777 1.06852 1.07837 1.09040 1.09427 1.10812 1.11207 1.11922 1.13491 1.13728 1.14491 1.15013 1.18608 1.19784 1.23014 1.24324 1.24981 1.27500 1.28534 1.29307 1.29975 1.30201 1.30533 1.32503 1.32750 1.33358 1.33840 1.35087 1.35949 1.37221 1.37368 1.38702 1.39397 1.40129 1.41318 1.41933 1.42682 1.43229 1.43828 1.45363 1.45517 1.46391 1.47393 1.48138 1.48755 1.49494 1.50254 1.52664 1.53127 1.55516 1.57296 1.59140 1.61508 1.61834 1.63008 1.63233 1.63908 1.65313 1.67139 1.68664 1.69472 1.72470 1.74407 1.75450 1.77370 1.79861 1.80788 1.83983 1.87045 1.93491 1.96622 1.97424 2.00084 2.01713 2.03271 2.03471 2.04947 2.05455 2.08030 2.08334 2.20968 2.23003 2.26810 2.27433 2.27994 2.30159 2.32302 2.33633 2.35548 2.36706 2.37977 2.40643 2.44352 2.45322 2.47676 2.54473 2.57244 2.59044 2.60200 2.62622 2.63558 2.68947 2.71130 2.71876 2.74835 2.75853 2.78332 2.80603 2.82277 2.84659 2.85968 2.86823 2.90302 3.07411 3.07544 3.08536 3.08922 3.10280 3.11115 3.11257 3.12224 3.13014 3.13997 3.14922 3.16836 3.17569 3.19052 3.19394 3.20885 3.21465 3.26270 3.28844 3.29446 3.30585 3.31491 3.31645 3.33437 3.35147 3.38719 3.47136 3.63862 3.67706 3.69168 3.70558 3.72310 3.72970 3.74401 3.75539 3.77256 3.79747 3.80269 3.80442 3.81608 3.83239 3.83384 3.87139 3.88577 3.89487 3.92085 3.92475 3.93165 3.93651 3.94863 3.95327 3.96218 3.97022 3.98208 4.08693 4.23906 4.25563 4.39415 4.63999 4.65210 4.98590 4.99213 5.00854 5.02309 5.03707 5.05076 5.05568 5.09009 5.13327 5.36340 5.38685 5.39472 5.42958 5.44083 5.44934 5.47241 5.50809 5.55481 5.58865 5.64963 5.65917 5.67735 5.68203 5.70105 5.72747 5.73980 5.79616 6.30436 6.31803 6.33751 6.39758 6.40141 6.42883 6.44104 6.59563 6.64538 14.55195 49.87917 49.88401 49.89065 49.90777 49.91850 49.93449 49.94414 49.95538 49.97111 66.82263 66.83577 66.83994 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.007766 -0.428249 -0.426425 -0.448833 -0.920487 0.587802 0.581100 0.380127 0.341441 0.304008 -0.764957 0.445472 -0.739062 0.387027 0.329736 0.357040 -0.755328 0.398744 -0.724842 0.349381 -0.596299 0.305097 -0.918114 0.462261 0.494516 -0.758674 0.413758 0.325369 -0.688591 0.382390 0.316825 -0.00000 1.66078486e+00 1.61380400e+00 3.32987148e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2213 4.1019 0.8464 5.9465 -103.6288 -55.4262 -87.4450 -14.4302 3.8863 11.3431 -21.4621 26.7405 -5.2783 -14.4302 3.8863 11.3431 2.8491 -27.7427 31.7433 30.6775 43.2474 2.8127 -6.2415 39.8460 -22.9907 4.1501 -2710.4596 -1431.7195 -837.9838 -194.6663 -31.2327 -97.4023 79.0079 53.6728 96.1854 -414.8411 -506.7179 -335.7463 -22.4029 -26.2913 31.1207 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1013.0392563 3.85E-9 8.265E-6 -0.3170089,0.2765706,0.0404384,20.0049836,-9.8062041,-5.5452856 C01 [X(B1F3H18O9)] -2.08296 0.7404995 0.7657599 -0.000005635 0.000029132 0.000016686 0.000006316 -0.000011163 -0.000002217 -0.000006304 -0.000007359 0.000011949 -0.000006911 -0.000001309 -0.000003906 -0.000005980 -0.000018502 0.000002191 0.000006230 -0.000001126 0.000011099 0.000003861 -0.000002976 0.000000257 0.000007617 -0.000003913 -0.000012666 0.000003175 -0.000005672 -0.000008603 0.000000496 0.000009754 0.000004037 0.000008707 -0.000007954 -0.000000328 -0.000007274 -0.000010828 0.000003429 -0.000009128 0.000000357 -0.000008434 0.000001611 0.000015180 -0.000002408 -0.000000243 -0.000009814 -0.000003847 0.000008015 0.000013602 0.000004064 0.000003001 0.000010308 -0.000007066 0.000005116 -0.000006067 -0.000005634 -0.000002913 0.000013260 -0.000010142 0.000002247 -0.000004369 -0.000001916 -0.000011752 -0.000000697 0.000022830 -0.000002829 0.000006790 0.000010257 -0.000003294 -0.000000470 0.000006145 -0.000008961 0.000016590 -0.000007940 -0.000001135 -0.000006072 -0.000003669 0.000002331 -0.000019085 0.000000509 0.000006810 -0.000003771 -0.000001005 -0.000000882 0.000006690 -0.000004998 0.000000250 -0.000000925 -0.000010390 0.000006153 0.000004249 -0.000000342 0.000001305 -0.000003841 0.000002057 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6628,-1.7132,-.3397;2.5964,-2.2177,-1.2492;1.0135,-2.7372,.3556;2.3208,-.8524,.5761;.6231,-.9594,-1.1052;-.2582,-.7874,-.5997;.9337,-.1078,-1.5834;-.9242,3.23,-.0366;1.3802,3.9189,-.5381;-2.1708,-3.6706,-.2361;1.3316,1.166,-2.3358;1.2114,1.9258,-1.7148;-1.2118,1.1361,2.2293;-1.3895,.4042,1.5962;2.2753,1.1435,-2.5414;-1.5942,.8688,3.074;.8627,3.1049,-.4983;1.1585,2.6275,.3182;-1.8308,3.1257,.3173;-1.7075,2.5441,1.0925;-2.4824,-3.1475,.5145;-1.975,-3.4798,1.2671;-1.561,-.5972,.1386;-2.1705,-.0491,-.4145;-1.9643,-1.4895,.251;-2.9815,1.219,-1.295;-2.63,1.9699,-.7595;-3.9332,1.216,-1.1345;1.4606,1.6138,1.6835;.5451,1.4242,1.9811;1.7766,.7735,1.3142; Gaussian 16 GINC-CIBELES2-116 LAMSABHI Optimization 9Agua-BF3 CONF244 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6628,-1.7132,-.3397;2.5964,-2.2177,-1.2492;1.0135,-2.7372,.3556;2.3208,-.8524,.5761;.6231,-.9594,-1.1052;-.2582,-.7874,-.5997;.9337,-.1078,-1.5834;-.9242,3.23,-.0366;1.3802,3.9189,-.5381;-2.1708,-3.6706,-.2361;1.3316,1.166,-2.3358;1.2114,1.9258,-1.7148;-1.2118,1.1361,2.2293;-1.3895,.4042,1.5962;2.2753,1.1435,-2.5414;-1.5942,.8688,3.074;.8627,3.1049,-.4983;1.1585,2.6275,.3182;-1.8308,3.1257,.3173;-1.7075,2.5441,1.0925;-2.4824,-3.1475,.5145;-1.975,-3.4798,1.2671;-1.561,-.5972,.1386;-2.1705,-.0491,-.4145;-1.9643,-1.4895,.251;-2.9815,1.219,-1.295;-2.63,1.9699,-.7595;-3.9332,1.216,-1.1345;1.4606,1.6138,1.6835;.5451,1.4242,1.9811;1.7766,.7735,1.3142; Optimization 9Agua-BF3 CONF244 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF244/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 13 14 17 18 19 19 21 21 23 23 24 26 26 29 29 2 3 4 5 6 7 23 11 17 19 17 21 12 15 17 14 16 30 23 18 29 20 27 22 25 24 25 26 27 28 30 31 1.3975 1.3978 1.4187 1.495 1.0305 1.0249 1.5095 1.5319 1.8498 0.9788 0.9654 0.9665 0.9886 0.966 1.7297 0.9839 0.965 1.7976 1.7767 0.991 1.7271 0.977 1.7703 0.9666 1.7569 0.9888 0.9857 1.7439 0.987 0.9651 0.9811 0.9707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 12 14 14 16 8 8 8 9 9 12 8 8 20 10 10 22 6 6 6 14 14 24 24 24 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 23 23 23 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 16 30 30 9 12 18 12 18 18 20 27 27 22 25 25 14 24 25 24 25 25 27 28 28 30 31 31 111.6918 109.2268 108.2629 109.8058 107.5159 110.3133 115.3314 116.5593 110.4468 107.3938 109.8122 105.6865 106.5937 101.941 123.5431 118.1002 114.6048 96.6217 115.9587 106.2761 101.0059 103.4992 105.5349 98.6872 104.4448 107.4091 106.6421 112.8923 109.1628 107.1433 101.8884 117.1403 108.2638 96.5272 111.8643 105.2687 100.9565 105.3203 104.5894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 17 11 13 17 23 21 19 13 5 5 17 11 13 17 23 21 19 13 6 7 8 12 14 18 24 25 27 30 6 7 8 12 14 18 24 25 27 30 23 11 19 17 23 29 26 23 26 29 23 11 19 17 23 29 26 23 26 29 3 8 6 3 3 5 9 1 1 1 3 8 6 3 3 5 9 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.3268 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.3417 170.5949 172.9796 182.5901 172.6752 166.7718 173.4157 171.5115 176.638 181.8208 182.9778 172.2418 184.2245 199.5499 186.143 183.0106 183.096 176.7562 170.266 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 2 2 3 3 4 4 1 1 6 6 1 1 1 7 7 7 7 7 7 15 15 15 16 16 16 30 30 30 14 14 16 16 9 9 12 12 18 18 8 8 9 9 12 12 8 8 20 20 10 10 10 22 22 22 6 6 14 14 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 5 5 5 5 5 5 11 11 11 11 23 23 23 23 23 23 17 17 17 17 17 17 23 23 23 23 23 23 29 29 29 29 19 19 19 19 19 19 29 29 29 29 29 29 26 26 26 26 23 23 23 23 23 23 26 26 26 26 26 26 6 7 6 7 6 7 12 15 12 15 14 24 25 14 24 25 8 9 18 8 9 18 6 24 25 6 24 25 18 31 18 31 20 27 20 27 20 27 30 31 30 31 30 31 24 28 24 28 6 14 24 6 14 24 27 28 27 28 27 28 162.0835 -65.9478 41.2668 173.2355 -78.449 53.5197 -90.4909 24.5715 44.3998 159.4623 63.5759 176.7432 -66.5396 -72.0322 41.1351 157.8523 -63.6089 152.1376 37.6386 179.9483 35.6948 -78.8042 -133.8371 111.8943 -6.5602 -0.9398 -115.2084 126.3371 83.0197 -24.1455 -157.0797 95.7551 -119.039 140.3467 95.3442 -5.27 -8.0067 -108.621 10.6856 118.0727 132.6837 -119.9293 -104.7039 2.6831 79.6429 -166.9485 -26.0045 87.4042 -31.0966 -155.8723 86.9356 79.2244 -45.5513 -162.7435 -92.6186 159.424 23.3737 -84.5836 148.0258 40.0684 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00017 0.00057 0.00070 0.00075 0.00106 0.00194 0.00235 0.00250 0.00289 0.00329 0.00400 0.00479 0.00501 0.00541 0.00599 0.00615 0.00670 0.00759 0.00822 0.00915 0.00927 0.01047 0.01091 0.01137 0.01184 0.01285 0.01339 0.01403 0.01428 0.01506 0.01532 0.01619 0.01646 0.01758 0.01858 0.01889 0.01975 0.02007 0.02079 0.02254 0.02271 0.02346 0.02522 0.02693 0.02875 0.02961 0.03441 0.03787 0.04208 0.04764 0.05303 0.05644 0.06213 0.06352 0.06811 0.07043 0.07791 0.08250 0.09264 0.09711 0.12668 0.14191 0.15419 0.19017 0.22761 0.28671 0.29112 0.33807 0.34682 0.37607 0.40463 0.42067 0.43201 0.43920 0.44564 0.45451 0.45622 0.46240 0.46467 0.47781 0.49600 0.52178 0.52395 0.52454 0.52594 0.52703 0.52763 Angle between quadratic step and forces= 79.43 degrees. 1 2 3 0.00290248 0.00000534 0.00000000 0.00000400 0.00000054 0.00000054 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 2.64091 2.64142 2.68096 2.82520 1.94728 1.93683 2.85252 2.89494 3.49570 1.84967 1.82433 1.82638 1.86826 1.82551 3.26857 1.85933 1.82352 3.39692 3.35754 1.87263 3.26375 1.84619 3.34536 1.82656 3.32005 1.86852 1.86264 3.29547 1.86523 1.82382 1.85404 1.83443 1.94939 1.90637 1.88954 1.91647 1.87651 1.92533 2.01291 2.03434 1.92766 1.87437 1.91658 1.84458 1.86041 1.77921 2.15623 2.06124 2.00023 1.68637 2.02386 1.85487 1.76289 1.80640 1.84193 1.72242 1.82291 1.87464 1.86126 1.97034 1.90525 1.87000 1.77829 2.04448 1.88956 1.68472 1.95240 1.83729 1.76202 1.83819 1.82543 3.11239 3.13010 2.97744 3.01906 3.18680 3.01375 2.91072 3.02668 2.99344 3.08292 3.17337 3.19356 3.00619 3.21532 3.48280 3.24881 3.19414 3.19563 3.08498 2.97170 2.82889 -1.15101 0.72024 3.02353 -1.36919 0.93409 -1.57937 0.42885 0.77492 2.78314 1.10961 3.08475 -1.16134 -1.25720 0.71794 2.75504 -1.11018 2.65530 0.65692 3.14069 0.62299 -1.37539 -2.33590 1.95292 -0.11450 -0.01640 -2.01077 2.20500 1.44897 -0.42142 -2.74156 1.67124 -2.07762 2.44951 1.66407 -0.09198 -0.13974 -1.89579 0.18650 2.06076 2.31577 -2.09316 -1.82743 0.04683 1.39003 -2.91380 -0.45386 1.52549 -0.54274 -2.72048 1.51731 1.38273 -0.79502 -2.84041 -1.61650 2.78247 0.40795 -1.47626 2.58354 0.69933 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 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 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 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 0.00001 -0.00001 -0.00001 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 -0.00001 -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 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00004 -0.00003 -0.00018 -0.00004 0.00013 0.00028 -0.00050 -0.00043 0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00042 -0.00003 -0.00001 -0.00003 0.00013 0.00002 -0.00026 0.00003 0.00005 -0.00000 0.00023 0.00006 -0.00001 -0.00082 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00014 -0.00004 0.00000 0.00013 0.00016 -0.00015 0.00009 0.00043 -0.00006 0.00005 0.00014 0.00008 -0.00121 0.00185 -0.00356 0.00107 0.00091 0.00008 -0.00018 -0.00004 0.00041 -0.00008 -0.00002 -0.00174 -0.00022 -0.00001 -0.00162 -0.00029 0.00012 0.00148 0.00012 0.00030 0.00234 0.00005 -0.00032 0.00069 0.00003 0.00102 0.00050 -0.00009 0.00058 -0.00071 -0.00002 -0.00125 -0.00064 0.00045 -0.00013 0.00058 -0.00019 -0.00025 0.00006 0.00150 0.00019 -0.00149 0.00020 -0.00051 0.00013 0.00334 0.00350 0.00338 0.00354 0.00336 0.00352 0.00059 0.00084 0.00091 0.00116 0.00220 0.00117 0.00016 0.00189 0.00087 -0.00014 -0.00219 -0.00154 -0.00189 -0.00249 -0.00184 -0.00220 -0.00103 0.00089 -0.00017 -0.00228 -0.00037 -0.00143 0.00291 0.00225 0.00249 0.00182 0.00087 0.00094 0.00180 0.00188 0.00212 0.00220 -0.00237 -0.00229 0.00017 0.00025 0.00113 0.00121 0.00206 0.00473 0.00203 0.00470 0.00169 0.00122 -0.00043 0.00078 0.00030 -0.00134 -0.00043 -0.00119 -0.00101 -0.00177 0.00150 0.00074 0.00007 0.00004 -0.00003 -0.00018 -0.00004 0.00013 0.00028 -0.00050 -0.00043 0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00042 -0.00003 -0.00001 -0.00003 0.00013 0.00002 -0.00026 0.00003 0.00005 -0.00000 0.00023 0.00006 -0.00001 -0.00082 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00014 -0.00004 0.00000 0.00013 0.00016 -0.00015 0.00009 0.00043 -0.00006 0.00005 0.00014 0.00007 -0.00121 0.00185 -0.00356 0.00107 0.00091 0.00008 -0.00018 -0.00004 0.00041 -0.00008 -0.00002 -0.00174 -0.00022 -0.00002 -0.00162 -0.00029 0.00012 0.00148 0.00012 0.00030 0.00234 0.00004 -0.00032 0.00069 0.00003 0.00102 0.00050 -0.00009 0.00058 -0.00071 -0.00002 -0.00125 -0.00064 0.00045 -0.00013 0.00058 -0.00019 -0.00025 0.00006 0.00150 0.00019 -0.00149 0.00020 -0.00051 0.00013 0.00334 0.00350 0.00338 0.00354 0.00336 0.00352 0.00059 0.00084 0.00091 0.00116 0.00220 0.00117 0.00016 0.00190 0.00087 -0.00014 -0.00219 -0.00154 -0.00189 -0.00249 -0.00184 -0.00220 -0.00103 0.00088 -0.00017 -0.00228 -0.00037 -0.00142 0.00291 0.00225 0.00249 0.00182 0.00086 0.00094 0.00180 0.00188 0.00212 0.00220 -0.00237 -0.00229 0.00017 0.00025 0.00114 0.00121 0.00206 0.00473 0.00203 0.00470 0.00169 0.00122 -0.00043 0.00078 0.00030 -0.00134 -0.00043 -0.00119 -0.00101 -0.00177 0.00150 0.00074 2.64098 2.64146 2.68092 2.82502 1.94724 1.93695 2.85280 2.89443 3.49527 1.84969 1.82432 1.82640 1.86827 1.82551 3.26814 1.85930 1.82352 3.39689 3.35766 1.87265 3.26348 1.84622 3.34541 1.82656 3.32028 1.86858 1.86263 3.29466 1.86524 1.82381 1.85405 1.83443 1.94942 1.90639 1.88940 1.91643 1.87651 1.92546 2.01308 2.03419 1.92776 1.87480 1.91653 1.84462 1.86055 1.77928 2.15502 2.06309 1.99668 1.68744 2.02477 1.85495 1.76270 1.80636 1.84234 1.72234 1.82289 1.87290 1.86104 1.97033 1.90363 1.86971 1.77840 2.04596 1.88968 1.68502 1.95474 1.83733 1.76171 1.83888 1.82546 3.11341 3.13060 2.97735 3.01964 3.18609 3.01373 2.90947 3.02604 2.99389 3.08279 3.17395 3.19337 3.00593 3.21538 3.48430 3.24900 3.19264 3.19583 3.08447 2.97183 2.83223 -1.14750 0.72362 3.02707 -1.36584 0.93761 -1.57877 0.42969 0.77584 2.78430 1.11181 3.08592 -1.16118 -1.25530 0.71881 2.75490 -1.11237 2.65377 0.65503 3.13820 0.62115 -1.37759 -2.33693 1.95381 -0.11467 -0.01868 -2.01113 2.20357 1.45188 -0.41917 -2.73907 1.67306 -2.07676 2.45045 1.66588 -0.09010 -0.13762 -1.89360 0.18413 2.05846 2.31594 -2.09291 -1.82629 0.04804 1.39209 -2.90907 -0.45184 1.53019 -0.54105 -2.71927 1.51689 1.38350 -0.79472 -2.84175 -1.61693 2.78128 0.40694 -1.47803 2.58504 0.70006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.011683 0.002903 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.021194e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1060.2113393621 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0317632422 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.397510 0.000000 1.397781 2.313189 0.000000 1.418700 2.295985 2.304417 0.000000 1.495029 2.344703 2.333837 2.391745 0.000000 2.148306 3.258237 2.516252 2.835237 1.030455 0.000000 2.157738 2.707029 3.268047 2.672487 1.024925 1.688257 0.000000 5.587492 6.598638 6.286179 5.250888 4.592105 4.111036 4.121282 0.000000 5.642674 6.296213 6.725833 4.989140 4.969182 4.983768 4.184019 2.456871 0.000000 4.305701 5.085594 3.370621 5.364413 3.988939 3.478867 4.913918 7.015111 8.384551 0.000000 3.519013 3.772176 4.751793 3.678487 2.556102 3.058974 1.531935 3.825581 3.288235 6.329913 0.000000 3.916216 4.393543 5.105796 3.767920 3.007018 3.280976 2.056631 3.012967 2.320665 6.704104 0.988639 0.000000 4.793929 6.152185 4.844020 4.377952 4.344741 3.551442 4.548283 3.098690 4.703303 5.486509 5.225876 4.695879 0.000000 4.189008 5.554927 4.145029 4.047971 3.634208 2.742607 3.971035 3.296703 4.957811 4.535548 4.842042 4.476906 0.983917 0.000000 3.658271 3.615297 5.004446 3.701930 3.035537 3.730559 2.069589 4.567696 3.537952 6.946721 0.966021 1.557897 5.909225 5.576437 0.000000 5.378486 6.765821 5.214601 4.952688 5.071888 4.245474 5.388402 3.962381 5.585473 5.647532 6.157445 5.649853 0.964967 1.562545 6.824976 0.000000 4.886615 5.647900 5.906054 4.352028 4.116338 4.051791 3.391689 1.849847 0.965392 7.428162 2.712119 1.729651 3.952143 4.093069 3.164888 4.878278 0.000000 4.419117 5.291456 5.366751 3.677896 3.895955 3.809395 3.338884 2.196973 1.565316 7.145410 3.034710 2.151308 3.390412 3.615074 3.409763 4.273727 0.990954 0.000000 6.004326 7.113718 6.516486 5.755708 4.973244 4.315832 4.659400 0.978805 3.416327 6.827198 4.569470 3.850189 2.828015 3.039275 5.381509 3.570606 2.814374 3.030548 0.000000 5.615610 6.832362 5.986547 5.294353 4.747249 4.007917 4.600943 1.535888 3.752662 6.371994 4.784201 4.096709 1.876326 2.221329 5.570371 2.597285 3.074237 2.969896 0.976961 0.000000 4.468752 5.456065 3.523423 5.323739 4.129772 3.429001 5.030947 6.588181 8.121641 0.966481 6.424682 6.659708 4.785795 3.870224 7.098298 4.844586 7.162911 6.829688 6.309988 5.773130 0.000000 4.351600 5.368578 3.211386 5.082782 4.327802 3.698760 5.287338 6.915557 8.322019 1.527878 6.745155 6.947267 4.776420 3.941556 7.344617 4.724338 7.384198 6.929457 6.674931 6.032347 0.966576 0.000000 3.444935 4.672869 3.354809 3.914767 2.539413 1.509487 3.070543 3.883768 5.431712 3.155619 4.195062 4.181700 2.738112 1.776733 4.992905 3.281253 4.470490 4.222136 3.736891 3.286220 2.737564 3.123166 0.000000 4.179611 5.303037 4.237490 4.668886 3.018269 2.058180 3.317473 3.528275 5.326132 3.625823 4.175247 4.126529 3.051784 2.204151 5.070569 3.652936 4.376655 4.333953 3.275694 3.034861 3.249626 3.825588 0.988778 0.000000 3.681717 4.855941 3.230270 4.344420 2.968975 2.031554 3.697615 4.841337 6.407739 2.244289 4.960442 5.060981 3.372508 2.392920 5.718715 3.697000 5.446266 5.167783 4.617605 4.128498 1.756897 2.234646 0.985666 1.600028 0.000000 5.574974 6.551761 5.859671 5.992217 4.216033 3.453306 4.143938 3.140117 5.185267 5.068122 4.437284 4.272770 3.944560 3.399643 5.403058 4.597311 4.355436 4.661136 2.749374 3.013226 4.752809 5.445673 2.715023 1.743889 3.280348 0.000000 5.671871 6.714962 6.056014 5.853218 4.391286 3.640581 4.206590 2.240566 4.464207 5.683282 4.338849 3.958659 3.411694 3.088673 5.283911 4.120811 3.681801 3.993330 1.770288 2.147282 5.275659 5.851072 2.922201 2.099219 3.664963 0.987036 0.000000 6.366137 7.378252 6.505216 6.805711 5.049105 4.219611 5.063636 3.783635 5.991136 5.271750 5.400390 5.225678 4.327594 3.819244 6.366292 4.827346 5.193650 5.479823 3.189799 3.417282 4.885073 5.626044 3.245872 2.286087 3.621607 0.965124 1.551592 0.000000 3.899141 4.956897 4.571021 2.836982 3.885822 3.732775 3.730169 3.355340 3.202447 6.693011 4.046207 3.421667 2.769034 3.097365 4.328352 3.438019 2.709401 1.727101 3.871124 3.354276 6.291516 6.157975 4.050332 4.511252 4.838633 5.362800 4.777864 6.098576 0.000000 4.059390 5.282550 4.492030 3.210904 3.900363 3.492495 3.899187 3.080831 3.642494 6.184544 4.395552 3.788841 1.797572 2.220641 4.850284 2.465640 3.012158 2.142333 3.362840 2.667969 5.675962 5.559588 3.452036 3.909468 4.216636 4.817915 4.229700 5.459508 0.981118 0.000000 2.988682 4.023693 3.718390 1.866695 3.191722 3.200088 3.143776 3.892763 3.671727 6.142948 3.697865 3.289651 3.146340 3.200042 3.905241 3.803720 3.091163 2.193435 4.420412 3.914458 5.844057 5.671620 3.794836 4.386883 4.499587 5.444843 5.014976 6.228514 0.970738 1.544257 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3176,-.6678,.0283;-3.2626,-1.4176,-.6772;-2.877,.4955,.5646;-1.7726,-1.4631,1.0691;-1.243,-.2524,-.9244;-.6507,.529,-.6076;-.6659,-1.0018,-1.3193;3.2671,-.6279,-.1458;2.7989,-3.0397,-.1583;-2.3209,3.58,-.6754;.224,-2.0717,-1.9598;1.0054,-2.1994,-1.3677;1.7247,1.0044,1.9893;1.1014,1.376,1.3249;-.2384,-2.9198,-1.9687;1.73,1.6168,2.735;2.312,-2.2096,-.2344;1.8225,-2.0955,.6197;3.6124,.2739,.0144;3.1047,.5778,.7917;-1.6529,3.7512,.0018;-2.1141,3.603,.8382;.1671,1.7118,-.1486;.8828,1.8871,-.808;-.4348,2.4921,-.1312;2.3018,1.8466,-1.8208;2.8555,1.297,-1.2162;2.7415,2.705,-1.858;.8994,-1.6388,2.0061;1.1683,-.7007,2.1084;-.0207,-1.5974,1.6993; 0.4910615 0.3668341 0.2879794 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.42D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.03925629880 -1013.03925630 1 1.009733912579e+03 -4.521766347477e+03 1.438799681332e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.31D+01 9.92D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 1.93D+00 1.33D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 5.42D-02 2.46D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.67D-04 1.30D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 3.66D-07 4.77D-05. 62 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 4.65D-10 1.86D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 3.89D-13 5.31D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 4.94D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 537 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.925 -1.447 117.449 -0.322 2.879 112.687 108.877 -0.979 110.745 0.399 3.041 105.899 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10227.100S Fri Sep 30 01:19:41 2022 -24.65150 -24.64773 -24.64655 -19.16310 -19.14090 -19.13575 -19.13151 -19.13146 -19.13098 -19.12416 -19.12054 -19.11594 -6.86892 -1.20627 -1.16245 -1.16122 -1.06349 -1.03277 -1.02964 -1.02512 -1.01645 -1.01441 -1.00843 -1.00387 -0.99502 -0.59357 -0.58450 -0.55278 -0.54773 -0.54437 -0.54157 -0.53955 -0.53636 -0.52846 -0.52209 -0.52155 -0.50889 -0.49925 -0.44312 -0.43790 -0.42879 -0.42336 -0.42034 -0.41409 -0.40686 -0.40353 -0.39980 -0.39801 -0.39142 -0.38711 -0.37713 -0.37393 -0.36397 -0.34037 -0.33633 -0.33379 -0.32886 -0.32880 -0.32444 -0.32229 -0.31685 -0.00568 0.01517 0.02231 0.03145 0.04973 0.05895 0.06310 0.07993 0.08539 0.09873 0.10991 0.11559 0.12011 0.12107 0.12438 0.13503 0.14248 0.14479 0.15516 0.15564 0.16547 0.17214 0.17597 0.17925 0.18576 0.19288 0.19355 0.19602 0.20739 0.20748 0.21172 0.21730 0.22208 0.23003 0.23414 0.24014 0.24544 0.24953 0.25205 0.25744 0.26416 0.26770 0.26979 0.27333 0.27792 0.28394 0.28708 0.29129 0.29490 0.29904 0.30206 0.30541 0.30915 0.31195 0.31935 0.32920 0.33404 0.33924 0.34820 0.35917 0.37141 0.38120 0.39179 0.39497 0.41601 0.43750 0.44574 0.46379 0.47384 0.48424 0.49505 0.50078 0.50716 0.51597 0.52369 0.52860 0.53053 0.53476 0.55155 0.56563 0.56640 0.57462 0.58486 0.59968 0.60682 0.61030 0.62577 0.63869 0.64486 0.64708 0.67164 0.68180 0.69363 0.70671 0.72181 0.77890 0.92186 0.94637 0.94919 0.96190 0.96276 0.98147 0.98471 0.98942 1.00115 1.00335 1.02504 1.03639 1.03904 1.05020 1.05382 1.05777 1.06852 1.07837 1.09040 1.09427 1.10812 1.11207 1.11922 1.13491 1.13728 1.14491 1.15013 1.18608 1.19784 1.23014 1.24324 1.24981 1.27500 1.28534 1.29307 1.29975 1.30201 1.30533 1.32503 1.32750 1.33358 1.33840 1.35087 1.35949 1.37221 1.37368 1.38702 1.39397 1.40129 1.41318 1.41933 1.42682 1.43229 1.43828 1.45363 1.45517 1.46391 1.47393 1.48138 1.48755 1.49494 1.50254 1.52664 1.53127 1.55516 1.57296 1.59140 1.61508 1.61834 1.63008 1.63233 1.63908 1.65313 1.67139 1.68664 1.69472 1.72470 1.74407 1.75450 1.77370 1.79861 1.80788 1.83983 1.87045 1.93491 1.96622 1.97424 2.00084 2.01713 2.03271 2.03471 2.04947 2.05455 2.08030 2.08334 2.20968 2.23003 2.26810 2.27433 2.27994 2.30159 2.32302 2.33633 2.35548 2.36706 2.37977 2.40643 2.44352 2.45322 2.47676 2.54473 2.57244 2.59044 2.60200 2.62622 2.63558 2.68947 2.71130 2.71876 2.74835 2.75853 2.78332 2.80603 2.82277 2.84659 2.85968 2.86823 2.90302 3.07411 3.07544 3.08536 3.08922 3.10280 3.11115 3.11257 3.12224 3.13014 3.13997 3.14922 3.16836 3.17569 3.19052 3.19394 3.20885 3.21465 3.26270 3.28844 3.29446 3.30585 3.31491 3.31645 3.33437 3.35147 3.38719 3.47136 3.63862 3.67706 3.69168 3.70558 3.72310 3.72970 3.74401 3.75539 3.77256 3.79748 3.80269 3.80442 3.81608 3.83239 3.83384 3.87139 3.88577 3.89487 3.92085 3.92476 3.93165 3.93651 3.94863 3.95327 3.96218 3.97022 3.98208 4.08693 4.23906 4.25563 4.39415 4.63999 4.65210 4.98590 4.99213 5.00854 5.02309 5.03707 5.05076 5.05569 5.09009 5.13327 5.36340 5.38685 5.39472 5.42958 5.44083 5.44934 5.47241 5.50809 5.55481 5.58865 5.64963 5.65917 5.67735 5.68203 5.70105 5.72747 5.73980 5.79616 6.30436 6.31803 6.33751 6.39758 6.40141 6.42883 6.44104 6.59563 6.64538 14.55195 49.87917 49.88401 49.89065 49.90777 49.91850 49.93449 49.94414 49.95538 49.97111 66.82263 66.83577 66.83994 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.007766 -0.428249 -0.426425 -0.448833 -0.920487 0.587802 0.581100 0.380127 0.341441 0.304008 -0.764956 0.445472 -0.739062 0.387027 0.329736 0.357040 -0.755328 0.398744 -0.724842 0.349381 -0.596299 0.305097 -0.918114 0.462261 0.494516 -0.758674 0.413758 0.325369 -0.688591 0.382390 0.316825 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 1.007766 -0.428249 -0.426425 -0.448833 0.248415 0.010252 0.005005 -0.015143 0.004665 0.012806 0.038663 -0.019547 0.010625 0.00000 1.66078459e+00 1.61380410e+00 3.32987097e-01 1.16925360e+02 -1.44672933e+00 1.17448584e+02 -3.22260992e-01 2.87862652e+00 1.12687014e+02 -12.1666 -10.2887 0.0001 0.0009 0.0011 11.0523 18.0842 29.8409 33.6681 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.6476 29.3586 33.1466 39.1254 44.2459 50.7565 55.7373 67.6556 71.8112 80.6624 86.9318 101.8136 139.7749 143.9917 154.3989 170.3971 181.7003 204.3847 211.6630 229.9386 235.7568 246.7074 253.9416 255.4205 260.0245 269.8438 279.8753 313.0369 316.6200 346.2867 351.7868 359.9350 383.5627 390.0925 434.1271 441.8379 470.8453 484.0572 491.7567 509.2421 510.8869 534.0899 556.1353 595.1654 678.5053 707.0914 709.9385 736.7320 746.2673 776.4623 797.6009 822.5693 887.8751 912.9358 928.8045 986.5287 1010.4507 1037.5395 1087.5984 1317.4491 1590.8665 1599.9204 1604.6069 1609.2707 1622.2057 1625.6506 1635.3373 1658.8940 1738.7075 2490.8206 2667.8604 3254.0095 3292.7453 3337.3586 3355.1511 3379.9720 3431.4142 3483.2950 3533.3370 3581.8476 3713.6199 3774.6456 3817.7223 3826.4617 3829.9720 3832.7163 3850.7075 10.2162 6.3186 5.6977 6.0263 5.2258 6.1646 6.2678 6.3785 6.3347 7.9308 6.5945 7.5601 1.0514 6.6435 5.8977 3.1622 3.5933 5.4342 4.7010 3.1726 5.0573 2.2327 2.0249 3.0314 3.1836 4.6451 2.3577 1.1970 1.4503 7.4187 1.1705 1.5235 2.0317 1.2575 1.0853 1.0932 1.1132 1.7969 6.4252 1.3708 4.9528 1.6846 1.0566 1.0597 1.0553 1.0604 1.0602 1.4497 2.7214 1.0436 1.0676 1.0577 1.0467 1.1304 5.1906 5.1460 1.2909 3.2016 1.1588 1.1546 1.0743 1.0808 1.0736 1.0717 1.0640 1.0704 1.0704 1.0718 1.0578 1.1289 1.0599 1.0672 1.0641 1.0657 1.0609 1.0832 1.0613 1.0629 1.0572 1.0741 1.0676 1.0461 1.0663 1.0666 1.0666 1.0676 1.0815 0.0007 0.0032 0.0037 0.0054 0.0060 0.0094 0.0115 0.0172 0.0192 0.0304 0.0294 0.0462 0.0121 0.0812 0.0828 0.0541 0.0699 0.1337 0.1241 0.0988 0.1656 0.0801 0.0769 0.1165 0.1268 0.1993 0.1088 0.0691 0.0857 0.5241 0.0853 0.1163 0.1761 0.1127 0.1205 0.1257 0.1454 0.2481 0.9155 0.2094 0.7616 0.2831 0.1925 0.2212 0.2862 0.3124 0.3148 0.4636 0.8930 0.3707 0.4002 0.4216 0.4861 0.5551 2.6382 2.9508 0.7766 2.0306 0.8076 1.1807 1.6020 1.6300 1.6287 1.6353 1.6498 1.6667 1.6866 1.7379 1.8841 4.1266 4.4449 6.6582 6.7973 6.9937 7.0366 7.2907 7.3624 7.5987 7.7766 8.1188 8.6750 8.7817 9.1566 9.2017 9.2179 9.2398 9.4487 3.2714 5.0193 1.5282 7.3724 6.6846 6.2972 14.4101 0.6896 5.8228 0.3406 0.8125 3.3195 78.2943 11.6601 26.9485 22.5000 44.1513 5.6777 24.6774 97.5989 111.3063 16.1175 208.3166 2.6401 263.7219 5.1766 109.3039 96.2850 268.4435 13.8279 50.9208 336.1715 8.0896 37.4307 181.2834 243.5078 75.4322 37.2718 6.8418 31.6410 14.4787 252.3298 83.9060 69.5666 196.8690 399.2760 606.2519 37.0805 108.3958 6.9333 419.3461 156.9295 75.7886 167.1622 699.2226 419.5102 299.7437 307.6376 583.2395 83.8602 196.8712 117.4904 188.9956 152.0164 57.9193 14.1119 88.5476 144.4300 123.7878 3997.6063 2133.1579 1388.0379 604.9944 1028.0160 2839.4977 1245.0000 280.2529 875.4972 459.0413 915.5918 514.2081 57.0302 137.8258 132.6882 123.2830 136.9329 180.9337 0.02 -0.03 0.04 -0.21 0.23 0.08 0.29 -0.01 0.28 0.04 -0.27 -0.15 -0.04 -0.07 -0.05 -0.02 -0.06 -0.12 -0.06 -0.09 -0.04 -0.01 0.11 0.09 0.06 0.12 -0.05 0.06 0.12 -0.16 -0.03 -0.10 -0.00 -0.01 -0.02 -0.01 -0.20 0.03 -0.01 -0.15 -0.03 -0.09 0.01 -0.12 0.07 -0.34 0.05 -0.02 0.01 0.10 -0.03 0.01 0.05 -0.02 -0.02 0.10 0.13 -0.08 0.09 0.10 0.06 0.01 -0.13 0.03 -0.03 -0.16 -0.02 -0.05 -0.17 0.02 -0.04 -0.12 -0.01 -0.04 -0.17 0.12 0.08 0.02 0.08 0.10 0.07 0.06 0.12 0.12 -0.00 -0.03 -0.01 -0.09 -0.01 -0.01 -0.00 -0.12 -0.02 0.06 -0.00 0.00 0.04 0.08 -0.06 0.07 -0.05 0.12 0.05 -0.11 -0.08 0.05 0.08 0.04 -0.00 0.12 0.07 0.11 0.13 0.02 -0.05 -0.10 0.00 -0.03 -0.17 0.13 -0.08 0.11 -0.07 0.17 0.22 -0.02 0.10 0.09 0.05 -0.04 -0.03 -0.03 -0.05 0.04 0.02 0.15 0.24 -0.24 0.08 -0.04 -0.02 0.01 -0.14 0.13 0.01 -0.12 0.12 -0.10 -0.07 -0.06 -0.10 -0.06 -0.06 -0.10 0.12 -0.06 -0.12 0.12 -0.07 -0.05 0.15 0.05 -0.07 0.09 0.01 -0.06 0.14 -0.00 -0.16 -0.19 -0.11 -0.15 -0.16 -0.10 -0.04 -0.26 -0.33 -0.01 -0.04 0.09 -0.02 -0.03 0.03 0.00 -0.07 0.06 -0.02 -0.03 -0.07 -0.05 0.00 -0.06 0.01 -0.02 -0.04 -0.02 -0.05 -0.09 -0.03 -0.04 -0.08 -0.03 -0.04 -0.07 -0.01 -0.04 -0.04 0.01 0.08 0.05 0.01 0.10 0.13 0.12 0.21 0.34 0.04 -0.05 0.03 0.02 0.01 0.06 -0.01 0.10 -0.00 0.01 0.02 -0.07 0.06 -0.06 0.06 -0.10 0.15 -0.04 -0.00 0.09 0.10 -0.02 0.11 0.08 0.02 0.08 0.00 0.03 0.12 -0.00 0.15 0.02 0.36 0.17 -0.14 0.34 0.01 -0.07 -0.06 -0.02 -0.07 -0.09 0.06 -0.04 0.05 -0.06 -0.17 -0.16 -0.03 -0.06 -0.10 -0.06 -0.17 -0.33 -0.05 0.11 0.06 -0.05 0.12 0.04 -0.04 0.10 0.03 0.05 0.03 -0.04 0.01 0.08 -0.05 0.10 0.04 -0.02 0.03 -0.01 -0.07 0.05 -0.00 -0.05 0.06 -0.00 -0.06 0.04 -0.03 -0.02 -0.11 -0.11 -0.12 -0.10 -0.14 0.20 -0.16 -0.20 0.15 0.01 -0.10 0.06 -0.04 -0.13 0.11 0.07 0.03 -0.08 0.05 0.03 -0.07 -0.05 -0.07 0.06 0.15 0.07 -0.11 -0.09 -0.14 0.15 -0.07 -0.06 0.15 -0.09 -0.11 -0.18 -0.02 -0.08 -0.15 -0.17 -0.14 0.14 -0.12 -0.28 0.14 0.02 0.02 -0.04 0.02 0.10 -0.03 -0.02 -0.01 0.01 0.06 0.26 0.02 -0.00 0.10 -0.07 0.09 0.26 0.28 -0.04 0.06 0.14 -0.00 0.06 0.06 -0.03 0.07 0.11 0.01 -0.05 0.00 0.04 -0.11 0.03 -0.03 -0.05 -0.04 0.03 -0.00 0.03 -0.00 -0.05 -0.01 -0.04 -0.00 -0.04 0.02 -0.04 0.02 -0.08 -0.02 -0.07 0.04 -0.07 0.04 0.20 0.52 -0.00 0.03 -0.05 0.04 0.02 -0.06 0.05 -0.12 -0.05 -0.06 -0.11 -0.05 -0.07 0.02 -0.04 0.03 -0.11 -0.03 -0.07 0.01 -0.09 0.05 0.03 -0.09 0.05 -0.12 -0.00 -0.08 -0.12 -0.02 -0.07 0.23 0.28 0.03 0.17 0.36 0.01 -0.08 0.02 -0.07 -0.06 0.05 -0.03 -0.04 0.06 -0.02 -0.02 0.20 0.03 -0.06 0.11 -0.02 -0.04 0.22 0.23 0.02 -0.08 0.05 -0.01 -0.07 0.01 0.02 -0.11 0.04 0.02 0.09 0.00 0.01 0.11 -0.01 0.05 0.14 -0.07 -0.06 0.10 0.05 0.08 -0.01 0.03 0.06 0.02 -0.00 0.08 -0.04 0.11 0.06 0.07 -0.01 0.26 -0.00 -0.03 -0.12 -0.07 0.10 0.04 -0.14 0.19 0.12 -0.08 0.10 -0.15 -0.16 -0.01 -0.11 -0.11 -0.02 0.04 -0.14 0.35 -0.17 -0.20 0.02 0.22 -0.03 -0.01 0.16 -0.10 -0.03 -0.04 0.11 -0.00 -0.09 0.05 -0.01 -0.11 -0.03 0.09 -0.07 -0.11 0.09 0.00 0.07 -0.03 -0.02 0.08 -0.05 -0.03 0.05 -0.01 -0.06 -0.03 -0.11 -0.05 0.02 -0.07 -0.02 -0.05 -0.24 0.01 -0.20 -0.12 -0.04 -0.19 -0.08 0.01 -0.21 -0.14 -0.05 -0.03 -0.03 -0.06 0.08 -0.13 -0.01 -0.04 0.03 -0.15 -0.14 -0.06 0.03 -0.02 0.06 0.01 -0.04 0.13 0.03 -0.03 0.10 0.09 0.05 -0.10 0.09 0.05 0.10 0.08 -0.01 -0.10 0.00 -0.10 0.15 0.05 -0.04 0.10 0.23 -0.03 0.03 0.16 0.01 0.12 0.00 -0.10 0.28 0.32 -0.08 0.07 0.10 0.05 0.05 0.04 0.06 0.02 0.08 0.07 -0.15 0.15 0.05 -0.10 0.09 0.06 -0.13 0.05 0.32 -0.10 -0.01 -0.05 0.19 -0.04 -0.05 0.16 -0.02 -0.05 0.14 -0.16 0.08 0.04 -0.08 0.07 -0.05 -0.22 0.11 0.06 -0.09 0.06 -0.07 -0.03 0.04 -0.04 -0.08 0.10 -0.10 0.05 0.02 -0.01 0.05 0.00 0.00 0.04 0.03 -0.03 0.05 0.04 0.01 0.04 0.02 -0.02 0.09 -0.04 0.02 -0.01 0.01 -0.07 -0.17 0.16 -0.07 -0.05 0.21 -0.04 0.11 -0.29 -0.07 -0.03 0.02 -0.10 -0.06 0.05 -0.04 -0.03 -0.14 0.18 0.01 -0.16 0.13 -0.02 0.01 -0.09 -0.07 -0.11 0.15 -0.15 0.16 0.03 -0.10 0.06 0.07 -0.14 0.15 -0.09 -0.06 0.13 -0.03 0.12 -0.13 -0.12 0.13 0.06 -0.08 0.13 -0.10 0.08 0.07 -0.07 0.03 0.10 -0.11 0.08 -0.09 0.06 -0.17 -0.07 0.11 -0.14 -0.14 0.09 -0.17 -0.03 -0.14 0.21 -0.02 -0.14 0.23 -0.03 -0.11 0.20 -0.11 -0.00 0.04 -0.14 -0.00 0.09 -0.08 0.03 0.01 -0.12 0.02 0.06 -0.11 -0.05 0.02 -0.10 -0.04 -0.03 -0.06 -0.01 0.03 0.14 0.02 -0.04 0.05 0.00 0.10 0.04 -0.09 -0.01 0.23 0.25 -0.02 0.17 0.21 0.05 0.03 -0.12 -0.13 0.03 -0.14 -0.15 0.37 0.18 -0.33 -0.00 -0.10 -0.14 0.11 0.03 0.13 0.04 -0.01 0.10 0.13 0.03 -0.08 0.12 0.04 -0.09 0.04 -0.10 -0.01 0.05 -0.15 -0.01 0.01 -0.10 -0.11 0.02 -0.09 -0.10 0.04 -0.07 -0.07 0.09 0.08 -0.02 0.09 0.06 -0.05 0.01 0.13 0.14 -0.10 -0.07 0.04 -0.07 -0.07 -0.01 -0.08 -0.06 0.01 0.02 -0.05 0.10 0.09 0.01 -0.06 0.02 -0.02 0.03 -0.21 -0.10 0.18 0.18 -0.12 0.26 0.16 -0.08 0.18 0.12 -0.09 0.14 -0.15 -0.00 -0.01 -0.04 -0.05 0.07 0.07 -0.00 0.01 0.07 0.02 -0.13 0.05 -0.07 -0.13 -0.09 0.12 0.07 -0.01 0.13 0.01 0.06 0.03 -0.29 -0.14 0.12 0.07 -0.04 -0.06 -0.05 -0.11 0.02 -0.10 -0.16 0.00 -0.02 -0.14 0.01 -0.00 0.07 -0.05 0.03 0.07 -0.15 0.02 0.13 0.04 -0.04 0.09 0.04 -0.08 0.09 0.01 -0.05 0.10 0.07 -0.13 0.02 0.03 -0.08 0.12 0.06 -0.05 -0.15 0.13 -0.20 -0.16 0.12 -0.13 -0.17 0.12 -0.14 -0.01 -0.03 0.02 0.10 -0.05 -0.12 -0.15 -0.13 0.10 -0.02 -0.09 -0.02 0.01 0.11 0.11 0.00 0.11 0.08 -0.00 0.11 0.07 0.07 0.06 -0.03 -0.06 0.14 -0.07 0.00 0.11 -0.05 -0.17 -0.00 0.14 -0.12 0.06 0.09 -0.01 -0.11 -0.12 0.04 -0.05 -0.13 -0.23 0.03 0.35 0.03 -0.11 -0.12 -0.07 0.14 0.01 -0.05 0.06 0.03 0.13 0.03 -0.01 0.09 0.05 -0.04 -0.05 0.05 0.02 -0.08 -0.19 -0.04 0.10 0.17 -0.09 0.09 0.13 -0.11 0.11 0.17 -0.11 0.20 0.01 -0.10 0.17 0.03 -0.06 0.24 -0.02 -0.17 -0.06 -0.08 0.10 -0.07 -0.07 0.03 -0.06 -0.11 0.09 -0.07 0.03 -0.02 -0.04 -0.02 -0.03 -0.17 -0.07 0.09 0.07 0.01 -0.11 -0.14 0.16 -0.05 -0.09 0.09 0.01 -0.09 0.15 0.02 -0.09 -0.04 0.01 0.10 -0.22 0.01 0.14 -0.24 -0.03 -0.04 0.11 0.22 -0.00 0.06 0.15 -0.05 0.11 0.16 0.00 0.07 0.09 -0.07 0.12 0.22 -0.13 0.12 0.15 0.15 -0.19 0.01 0.17 -0.13 0.01 -0.19 -0.00 -0.02 -0.15 -0.03 0.02 0.13 -0.15 -0.04 0.14 -0.13 -0.03 0.13 -0.05 0.01 0.10 -0.07 -0.03 0.15 -0.03 0.02 0.08 0.06 -0.11 -0.00 0.02 -0.08 0.06 0.09 0.06 0.12 0.04 -0.12 0.08 0.04 -0.04 0.13 0.03 -0.15 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.24 -0.52 0.36 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.02 -0.00 -0.03 -0.02 -0.01 -0.04 -0.00 0.01 0.01 -0.05 -0.00 -0.03 -0.01 0.00 0.01 -0.01 0.01 0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.33 0.59 0.27 -0.00 0.01 -0.00 -0.01 0.03 -0.01 0.00 0.01 0.05 0.01 0.00 -0.00 0.01 0.00 0.00 0.03 -0.01 -0.03 -0.02 0.01 -0.01 -0.02 0.01 -0.02 -0.01 0.00 -0.01 -0.09 -0.01 -0.00 -0.09 0.09 -0.13 -0.07 0.03 -0.05 -0.22 -0.05 0.02 0.02 -0.06 0.09 0.01 -0.05 0.07 -0.01 -0.05 0.05 0.01 0.02 -0.00 0.13 -0.02 -0.19 -0.08 -0.10 0.10 -0.01 -0.02 -0.08 -0.01 -0.05 -0.09 0.02 0.10 -0.01 -0.00 0.06 -0.01 0.01 -0.03 -0.15 0.09 0.18 -0.07 0.05 -0.06 -0.10 0.20 -0.11 -0.02 -0.01 0.02 0.04 -0.05 0.01 0.02 -0.01 0.02 0.00 0.08 0.15 0.07 -0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.00 -0.01 0.03 0.00 -0.02 0.02 0.01 0.01 0.03 0.00 -0.02 0.36 -0.07 0.27 0.25 -0.03 0.15 0.32 -0.20 0.37 -0.05 -0.05 -0.01 -0.11 -0.06 0.09 0.02 -0.01 -0.05 -0.00 -0.02 -0.02 -0.06 -0.09 -0.08 -0.09 -0.12 -0.10 -0.03 -0.09 -0.06 -0.06 0.02 0.01 0.03 0.00 0.01 -0.22 0.10 0.08 0.04 -0.03 -0.02 0.03 -0.01 -0.00 0.17 -0.02 0.24 0.17 0.05 0.30 0.09 -0.05 -0.08 0.32 -0.02 0.23 0.01 -0.01 0.01 -0.01 -0.02 -0.00 -0.06 0.02 -0.00 0.00 0.01 0.04 -0.19 0.23 0.02 -0.13 0.30 0.06 0.03 0.04 0.02 0.00 0.07 0.02 0.03 0.03 0.00 0.22 0.02 -0.18 0.11 0.02 -0.08 0.28 -0.01 -0.18 -0.04 -0.05 -0.03 0.02 -0.08 0.09 -0.03 0.04 -0.05 0.01 0.01 0.00 0.01 -0.01 0.01 -0.00 -0.00 0.01 0.02 0.01 -0.00 -0.00 0.02 -0.00 0.00 0.01 -0.00 -0.02 0.02 -0.01 0.06 0.15 0.13 -0.06 -0.17 0.02 0.03 -0.01 0.00 -0.03 -0.01 -0.04 -0.05 -0.06 -0.04 0.13 -0.01 -0.13 0.06 0.08 -0.02 -0.07 0.01 -0.07 0.69 0.20 -0.30 -0.00 -0.14 -0.00 -0.01 -0.11 -0.02 -0.07 0.18 0.19 -0.24 0.12 0.12 0.03 -0.03 -0.00 0.03 -0.02 0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.02 -0.02 -0.00 -0.00 -0.02 0.02 -0.03 -0.02 0.10 0.04 -0.05 0.04 -0.10 -0.08 -0.05 0.01 -0.01 -0.08 0.02 -0.07 0.02 -0.02 -0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 0.01 0.01 0.01 -0.00 -0.01 0.02 0.00 0.01 0.01 0.00 -0.03 0.02 -0.02 0.26 0.08 0.04 -0.14 -0.28 0.12 0.01 0.04 -0.03 -0.05 -0.03 -0.08 -0.09 -0.12 -0.06 -0.06 -0.01 0.08 -0.02 -0.08 0.00 -0.11 -0.00 -0.16 -0.52 -0.18 0.23 -0.01 -0.21 0.03 -0.01 -0.08 0.01 0.26 0.07 0.04 0.25 0.08 0.02 -0.01 0.02 -0.00 -0.05 0.01 -0.02 0.01 0.01 0.01 -0.02 0.03 -0.01 0.00 -0.00 0.03 -0.07 0.09 -0.11 0.03 0.17 -0.15 -0.14 0.12 -0.20 -0.01 0.04 0.02 -0.01 0.05 -0.02 -0.01 0.03 0.02 -0.01 0.05 0.03 0.04 0.03 -0.02 -0.09 -0.02 0.10 0.03 0.04 0.00 -0.02 0.11 0.03 0.03 0.13 0.01 -0.11 0.14 -0.01 -0.00 -0.06 -0.03 0.44 0.14 0.14 -0.08 -0.04 0.08 -0.04 -0.14 -0.23 -0.03 -0.12 -0.27 0.03 0.14 0.10 0.06 0.06 0.04 -0.07 -0.13 -0.09 0.06 0.29 -0.02 0.24 0.02 0.05 0.12 -0.08 -0.02 -0.00 -0.04 -0.10 0.08 -0.01 -0.06 -0.01 0.01 -0.00 0.10 0.01 0.06 -0.02 -0.00 -0.12 0.02 -0.04 -0.09 0.01 0.02 -0.12 -0.01 -0.04 0.07 -0.02 -0.09 0.04 -0.03 -0.03 0.18 -0.17 -0.13 0.08 -0.13 -0.16 0.13 -0.13 -0.05 -0.02 -0.04 0.01 0.02 -0.03 0.01 0.01 -0.06 -0.02 0.04 0.01 0.02 -0.01 -0.03 0.04 -0.01 -0.00 -0.01 0.02 -0.08 0.05 -0.03 -0.04 0.04 -0.01 0.18 0.07 0.29 0.04 0.00 -0.05 -0.01 -0.12 -0.17 -0.04 -0.13 -0.15 -0.04 -0.23 -0.11 -0.06 -0.10 -0.02 -0.03 -0.11 -0.16 -0.14 -0.48 0.10 0.10 -0.00 0.10 0.05 0.11 0.06 -0.12 0.08 -0.03 -0.11 0.03 0.00 -0.01 0.01 0.00 -0.07 0.01 -0.03 0.04 0.03 0.10 0.04 0.04 0.11 0.03 0.02 0.09 0.09 -0.05 0.04 0.05 -0.06 0.09 0.20 -0.11 -0.09 0.09 0.23 -0.00 0.08 0.26 -0.12 0.08 0.16 0.04 -0.02 -0.02 -0.00 -0.05 -0.03 0.05 0.02 0.00 -0.03 0.01 -0.01 -0.02 -0.01 -0.02 -0.03 -0.04 -0.06 0.03 0.01 -0.01 -0.02 0.06 -0.09 -0.05 0.09 0.04 -0.05 0.16 0.04 -0.12 -0.00 -0.02 -0.03 0.02 0.01 -0.06 -0.12 0.07 -0.06 -0.12 0.10 -0.05 0.00 -0.03 0.03 0.26 0.29 -0.24 0.07 0.03 -0.04 0.06 -0.01 -0.05 0.05 -0.10 -0.00 -0.08 -0.08 -0.09 0.06 -0.08 -0.00 -0.12 0.05 -0.08 -0.02 0.09 0.23 -0.08 0.18 0.21 -0.11 0.04 0.23 0.05 0.06 -0.08 0.06 0.04 -0.11 0.32 -0.09 -0.44 -0.07 -0.02 0.05 -0.10 -0.02 0.06 -0.05 -0.04 0.01 0.02 -0.03 -0.02 -0.01 -0.04 0.03 0.06 0.01 -0.05 -0.01 -0.03 0.00 0.01 -0.04 -0.02 -0.01 -0.06 -0.02 0.04 -0.06 -0.03 0.09 0.20 -0.17 -0.09 -0.20 -0.14 0.03 -0.06 -0.03 -0.08 0.09 0.06 -0.06 0.02 0.02 -0.03 0.08 -0.01 -0.04 -0.02 -0.07 -0.10 0.10 -0.02 -0.35 0.01 0.05 0.01 -0.13 -0.08 0.05 -0.13 -0.07 -0.02 0.24 -0.22 0.08 0.16 -0.12 -0.01 0.02 0.00 -0.03 -0.04 -0.02 0.06 -0.00 0.05 0.11 0.01 0.10 0.08 0.00 0.04 0.10 -0.13 0.21 0.15 -0.08 0.23 0.30 -0.25 -0.25 -0.09 -0.02 0.08 -0.07 -0.02 -0.00 -0.07 -0.02 0.02 0.02 -0.01 -0.01 0.01 -0.02 0.00 0.04 0.01 -0.02 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.01 -0.04 0.02 0.01 -0.02 -0.02 0.10 -0.05 -0.03 0.02 -0.06 -0.09 -0.03 -0.07 0.01 -0.06 0.06 0.02 -0.02 0.06 -0.05 -0.08 -0.05 -0.01 -0.04 -0.01 -0.03 -0.06 0.05 0.06 0.26 0.14 -0.17 0.10 -0.01 -0.08 0.10 0.00 -0.09 0.01 -0.03 0.02 -0.10 -0.07 -0.03 -0.06 0.07 0.01 -0.01 -0.05 0.01 0.08 -0.07 0.03 0.06 -0.17 -0.03 0.13 -0.04 -0.01 -0.01 -0.03 -0.06 -0.04 -0.07 -0.07 -0.39 0.20 0.65 -0.06 0.09 0.08 -0.05 0.09 0.07 -0.04 0.09 0.04 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.04 -0.03 0.00 0.00 0.01 0.13 -0.00 -0.13 -0.16 -0.10 -0.02 -0.05 0.04 0.05 0.02 -0.00 0.02 0.03 0.01 0.01 -0.07 -0.11 0.13 -0.01 0.04 0.16 0.03 -0.01 0.04 0.68 0.25 -0.18 -0.00 -0.01 -0.04 0.02 0.09 -0.05 0.04 0.01 -0.05 -0.07 -0.10 -0.07 0.03 -0.03 -0.00 0.10 -0.03 0.04 -0.06 0.02 -0.10 -0.01 0.05 -0.04 -0.06 0.01 -0.10 -0.02 0.01 0.06 0.05 0.04 0.03 0.17 -0.11 -0.36 0.01 0.09 0.01 -0.00 0.07 0.15 0.01 0.11 0.02 -0.03 0.01 0.01 -0.02 0.02 0.00 -0.05 -0.01 0.02 0.01 0.02 -0.01 -0.01 0.01 -0.00 0.03 -0.04 0.03 -0.03 0.00 -0.00 0.09 0.05 -0.05 -0.19 -0.03 0.18 0.02 -0.13 -0.01 0.06 -0.07 -0.04 -0.00 -0.07 0.05 -0.12 0.05 -0.01 -0.05 0.04 -0.08 0.07 -0.07 -0.10 0.40 0.46 -0.35 -0.11 0.00 0.11 -0.12 0.11 0.11 0.06 0.06 -0.07 -0.02 0.06 -0.11 -0.05 0.07 0.01 -0.03 -0.07 -0.01 0.13 -0.03 0.07 0.13 -0.10 0.04 0.17 -0.01 0.04 0.00 -0.04 0.03 0.05 -0.04 -0.01 -0.15 0.05 0.23 0.09 -0.09 -0.13 -0.00 -0.08 0.05 0.07 -0.12 -0.06 -0.03 -0.02 0.00 -0.05 -0.03 0.05 -0.01 -0.01 -0.03 -0.01 -0.02 -0.02 -0.01 -0.02 -0.02 0.01 -0.06 -0.05 -0.01 -0.03 -0.02 -0.08 -0.06 0.03 0.12 0.07 -0.02 0.08 -0.28 -0.02 0.00 -0.00 0.00 0.01 0.01 -0.02 0.02 -0.01 -0.02 0.11 -0.05 -0.14 0.03 -0.01 -0.02 -0.11 0.03 -0.05 0.04 0.02 -0.02 0.04 -0.02 -0.02 -0.03 -0.08 0.07 -0.00 -0.07 0.08 -0.03 0.08 -0.00 0.03 -0.22 -0.02 0.25 0.04 -0.07 0.25 0.09 -0.07 0.27 0.04 -0.00 -0.17 0.08 0.10 -0.03 0.14 0.02 0.15 -0.12 -0.64 -0.02 0.01 0.02 -0.01 0.02 -0.00 -0.01 0.01 0.00 -0.03 0.04 0.02 -0.02 0.05 0.00 -0.12 -0.04 0.09 0.05 0.06 -0.02 -0.00 0.04 -0.00 0.02 0.03 0.01 0.01 0.04 0.08 0.01 0.03 -0.06 -0.25 -0.15 -0.42 0.01 -0.02 -0.01 0.28 -0.16 0.04 0.31 0.00 0.07 0.00 0.01 -0.03 -0.01 -0.02 -0.03 0.37 -0.20 0.21 -0.23 -0.12 0.08 -0.09 -0.04 -0.24 -0.01 -0.09 -0.19 -0.01 0.02 0.00 -0.02 -0.02 0.02 -0.02 0.02 0.00 -0.03 0.02 -0.01 0.03 -0.01 0.04 0.02 -0.03 0.02 0.04 -0.00 0.03 0.02 -0.02 -0.01 0.01 0.00 0.01 -0.07 0.03 0.10 -0.10 0.04 0.10 -0.03 0.03 -0.00 -0.08 0.08 0.05 -0.02 -0.03 -0.01 -0.07 -0.04 0.07 0.01 0.01 -0.06 -0.01 -0.04 -0.03 0.01 0.00 0.00 -0.07 0.04 -0.01 0.05 0.03 0.01 0.03 0.02 0.01 -0.04 -0.02 0.00 0.05 -0.32 0.07 0.02 -0.03 -0.02 0.02 -0.02 -0.02 0.02 -0.01 0.04 0.03 0.12 0.10 -0.02 -0.01 0.07 0.06 -0.13 0.14 -0.02 -0.00 0.00 -0.02 0.00 -0.00 0.01 0.03 -0.01 0.03 0.02 -0.00 0.07 -0.04 -0.01 0.29 -0.44 0.04 -0.01 0.23 -0.01 0.01 0.08 -0.03 0.03 0.26 -0.12 -0.02 -0.04 0.00 -0.08 -0.09 0.01 -0.25 0.10 0.51 0.00 -0.01 0.00 -0.01 0.00 -0.03 0.00 -0.03 0.01 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.02 -0.00 -0.00 0.03 0.01 -0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 0.02 -0.04 0.05 -0.12 0.06 -0.04 0.58 0.37 0.18 -0.01 -0.01 0.01 0.00 0.00 0.07 -0.06 -0.32 0.08 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.56 0.06 0.04 -0.03 -0.04 -0.02 -0.05 0.04 -0.03 -0.00 0.02 0.00 0.00 0.04 0.04 -0.00 0.00 -0.00 -0.00 0.03 -0.03 0.01 -0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.00 0.03 0.03 0.01 -0.05 0.02 0.02 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.02 -0.04 -0.01 -0.00 -0.00 -0.04 0.00 0.03 -0.02 -0.00 -0.03 0.02 -0.01 -0.02 0.02 -0.01 0.02 0.04 -0.02 0.01 0.01 -0.01 0.01 0.01 0.00 0.01 -0.02 -0.01 0.00 -0.20 0.67 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.05 0.00 -0.04 -0.00 0.00 -0.01 -0.00 0.03 -0.02 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.02 -0.00 0.01 -0.00 -0.10 0.01 -0.19 0.62 0.03 0.09 0.06 -0.03 0.05 0.07 -0.07 -0.02 -0.03 -0.04 -0.03 -0.02 0.02 -0.05 -0.04 0.02 -0.08 0.02 0.17 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.01 0.05 0.02 -0.01 -0.15 0.15 0.11 -0.21 -0.02 -0.18 0.24 -0.05 -0.14 0.23 -0.08 0.27 0.18 0.02 0.27 0.20 -0.06 0.19 0.02 -0.02 0.00 -0.15 -0.10 -0.01 -0.07 -0.11 0.08 -0.06 0.06 -0.03 -0.00 0.09 -0.09 -0.01 0.01 -0.02 -0.07 0.00 0.04 -0.16 0.11 0.26 -0.02 -0.05 0.03 0.03 0.01 0.03 -0.02 0.02 0.01 -0.01 -0.01 0.00 -0.04 -0.01 -0.02 -0.02 0.06 -0.01 0.18 -0.29 0.04 -0.08 -0.13 -0.01 -0.05 -0.15 0.02 -0.06 -0.11 -0.06 0.03 0.02 -0.01 0.07 0.06 -0.02 0.07 -0.01 -0.22 -0.02 -0.00 0.00 0.03 -0.02 0.01 0.02 0.05 -0.11 -0.00 -0.00 -0.00 0.01 0.01 -0.02 -0.00 -0.01 0.02 0.01 0.03 0.01 -0.01 -0.03 -0.02 0.02 -0.07 -0.01 -0.03 -0.06 -0.02 0.04 -0.02 -0.02 -0.11 -0.06 -0.06 -0.40 0.36 0.25 -0.02 0.00 0.01 -0.03 -0.01 0.03 -0.02 0.02 -0.03 -0.09 0.22 0.15 0.07 -0.04 -0.17 0.10 -0.23 0.18 0.02 0.02 0.01 0.01 -0.00 0.01 0.00 -0.01 0.00 -0.08 -0.02 -0.05 -0.01 0.00 -0.04 0.43 -0.29 0.15 0.03 -0.01 0.04 0.07 -0.07 0.07 -0.03 -0.05 -0.20 -0.01 0.01 0.00 0.05 0.03 -0.03 -0.01 0.01 -0.09 -0.00 -0.01 0.01 -0.04 0.01 -0.09 -0.01 -0.07 0.01 -0.00 0.00 0.00 0.01 -0.04 0.04 0.03 0.04 -0.03 -0.04 -0.05 -0.02 -0.01 0.09 0.02 -0.01 0.10 0.06 0.03 0.16 0.01 -0.12 0.06 -0.04 0.45 0.27 0.11 -0.17 0.19 0.10 0.05 0.00 -0.04 0.10 0.10 -0.07 -0.02 0.00 -0.01 -0.04 0.07 0.05 -0.17 0.11 0.60 0.09 -0.04 0.02 -0.06 -0.04 -0.01 0.01 -0.09 0.03 0.02 -0.00 -0.00 0.01 0.05 -0.02 -0.01 0.00 -0.01 0.14 -0.07 0.06 0.00 -0.05 0.01 0.03 -0.11 0.02 0.02 -0.04 -0.08 0.01 0.00 0.00 0.10 0.09 0.00 -0.07 0.04 -0.13 0.01 0.01 -0.00 -0.01 0.02 -0.05 0.00 -0.03 0.01 0.00 -0.04 -0.02 -0.04 0.06 -0.07 -0.01 -0.08 0.05 0.04 0.09 0.06 0.01 -0.13 -0.05 -0.03 -0.13 -0.08 0.07 -0.13 -0.06 -0.11 0.04 0.05 0.29 0.15 0.06 -0.11 0.09 0.08 -0.01 0.04 -0.03 0.07 0.21 -0.10 0.01 -0.03 0.02 0.08 -0.27 -0.19 -0.09 0.07 0.51 -0.15 0.27 -0.22 -0.02 -0.04 0.01 0.00 -0.08 0.02 0.00 0.01 -0.00 0.12 0.07 0.05 0.01 -0.01 -0.02 0.16 -0.14 0.04 0.00 0.06 0.02 -0.02 0.07 0.00 -0.04 0.03 -0.01 -0.00 -0.00 0.00 -0.04 -0.02 0.02 -0.00 -0.00 0.06 -0.01 0.01 -0.01 0.11 -0.04 0.12 0.02 0.18 -0.05 0.01 -0.01 -0.01 -0.02 0.03 -0.02 -0.01 -0.04 0.02 0.02 0.04 0.03 0.01 -0.05 -0.02 0.00 -0.05 -0.04 0.02 -0.06 -0.03 0.01 0.01 -0.05 0.16 0.09 -0.00 0.22 -0.20 -0.13 -0.01 0.02 -0.01 0.02 0.09 -0.03 -0.03 0.03 -0.02 -0.10 0.41 0.28 -0.04 0.03 0.20 0.30 -0.36 0.30 -0.02 -0.01 0.01 0.02 -0.07 0.04 0.02 0.00 -0.01 -0.09 0.00 -0.08 0.01 -0.00 0.03 -0.25 0.21 -0.07 0.02 -0.00 -0.03 0.04 0.01 -0.00 0.04 0.01 0.01 -0.01 -0.01 0.01 0.03 0.01 -0.02 -0.05 0.01 0.01 -0.00 -0.00 0.01 -0.09 0.05 -0.19 -0.01 -0.15 -0.00 0.00 0.01 0.00 0.01 -0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.01 0.00 0.02 -0.00 -0.01 -0.00 0.00 0.00 0.07 -0.04 0.21 0.08 0.05 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.02 0.04 0.04 -0.01 0.01 0.03 0.05 -0.03 0.02 -0.01 -0.01 -0.01 -0.01 -0.04 -0.01 0.02 0.02 0.00 0.02 0.16 -0.05 -0.00 0.01 -0.01 0.04 -0.06 0.01 0.01 -0.03 -0.01 0.00 0.07 0.01 -0.03 -0.05 0.02 -0.04 0.03 -0.01 -0.35 -0.47 -0.18 0.59 -0.27 0.28 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.02 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.00 -0.02 -0.00 0.00 0.01 0.01 0.00 0.00 -0.02 -0.02 0.02 -0.01 0.06 0.02 0.02 0.13 -0.04 -0.06 -0.10 -0.02 0.60 -0.01 0.01 0.01 0.02 0.01 0.01 0.05 -0.12 -0.07 0.02 0.01 -0.00 0.03 -0.00 -0.02 -0.15 0.10 0.08 -0.06 -0.02 0.02 0.02 -0.00 -0.05 -0.19 0.44 -0.21 -0.01 0.00 0.00 -0.06 -0.12 0.02 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.03 -0.01 0.01 0.03 -0.01 0.01 0.01 -0.01 -0.00 -0.21 0.04 0.05 -0.12 -0.23 0.35 -0.01 -0.01 -0.02 -0.02 -0.02 -0.01 0.02 -0.01 0.01 -0.01 0.02 -0.01 0.01 0.01 0.02 -0.01 0.03 0.03 0.03 0.03 0.03 0.06 -0.02 -0.01 -0.04 -0.01 0.18 0.02 -0.01 -0.01 0.01 0.00 0.01 0.01 -0.09 -0.02 -0.02 0.02 -0.02 -0.18 0.02 0.14 -0.09 0.06 -0.00 0.01 -0.14 0.10 0.01 0.01 -0.01 -0.13 0.09 -0.09 0.00 -0.00 0.00 -0.11 0.01 -0.08 -0.00 -0.00 0.00 -0.03 0.04 -0.01 0.01 -0.00 -0.01 0.05 -0.03 0.03 0.03 0.01 -0.04 -0.00 0.00 0.00 0.03 -0.02 -0.05 0.00 -0.00 -0.01 -0.01 -0.04 -0.00 0.53 -0.22 0.22 0.01 0.64 0.02 -0.02 0.06 0.06 0.09 0.01 0.00 -0.06 0.10 0.01 0.03 -0.06 -0.05 -0.05 -0.09 -0.00 0.01 -0.13 -0.08 -0.14 -0.18 0.01 -0.06 0.02 0.02 0.12 0.07 0.24 0.02 -0.02 -0.01 -0.05 0.01 0.01 0.18 0.38 -0.21 -0.00 0.00 -0.00 -0.03 0.02 0.03 0.53 -0.30 0.06 0.02 -0.03 0.02 -0.01 -0.03 -0.01 -0.17 0.04 -0.11 0.00 -0.00 -0.00 0.02 0.05 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.02 0.00 0.01 0.04 0.02 -0.03 -0.00 -0.01 -0.00 -0.01 0.00 0.03 0.03 0.01 -0.07 0.03 -0.00 0.00 -0.01 -0.01 0.12 -0.05 0.03 -0.10 0.13 0.31 0.19 -0.04 0.09 0.07 0.25 0.11 -0.12 -0.13 -0.17 -0.03 -0.20 0.20 -0.04 0.10 -0.23 -0.01 0.08 -0.24 0.00 0.11 -0.20 -0.09 0.01 0.08 -0.00 -0.02 -0.16 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.06 -0.10 0.08 -0.01 0.00 -0.01 -0.10 -0.03 0.06 -0.09 0.05 -0.10 0.03 -0.02 0.01 0.02 0.01 0.01 -0.08 -0.17 -0.02 0.00 -0.01 -0.00 0.01 0.13 -0.05 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.06 0.00 0.08 0.02 0.02 0.00 0.00 -0.00 0.00 0.07 0.02 -0.04 -0.07 0.03 -0.02 -0.01 -0.00 -0.03 0.29 -0.10 0.03 -0.14 0.32 0.39 -0.01 -0.04 -0.02 -0.06 -0.02 -0.04 0.05 -0.03 -0.02 0.03 0.04 0.02 -0.00 0.05 0.05 -0.01 0.06 0.10 -0.02 0.08 0.03 -0.25 0.04 0.23 -0.00 -0.03 -0.15 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.04 0.05 -0.05 -0.01 -0.01 0.01 0.02 0.02 -0.01 0.15 -0.10 -0.10 0.07 0.04 -0.04 0.02 -0.00 0.01 -0.16 -0.22 -0.07 0.00 -0.01 -0.01 0.17 0.29 -0.02 -0.00 -0.00 0.00 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.01 -0.05 -0.01 0.02 0.02 -0.02 0.00 0.00 0.01 0.06 0.02 -0.04 -0.03 0.02 -0.04 0.00 0.01 -0.03 0.02 0.02 -0.14 -0.24 -0.03 0.69 0.08 0.14 -0.13 0.04 -0.06 0.17 -0.10 -0.04 0.15 -0.19 0.06 -0.15 0.24 -0.06 -0.13 0.21 -0.03 -0.15 0.24 -0.16 -0.07 -0.17 0.03 0.14 -0.04 -0.04 -0.20 0.01 -0.03 -0.00 -0.01 0.02 0.00 -0.04 -0.11 0.02 -0.01 -0.01 0.00 -0.02 -0.02 0.01 -0.22 0.13 -0.00 0.05 0.04 -0.03 0.02 0.01 0.02 -0.07 -0.19 -0.01 0.00 -0.01 -0.01 0.11 0.19 -0.01 0.00 0.01 0.00 0.00 -0.02 -0.00 -0.02 -0.01 0.00 0.01 0.05 0.05 -0.07 -0.05 0.01 0.01 -0.01 0.00 0.07 0.05 -0.00 -0.10 0.05 -0.02 0.02 0.01 -0.02 0.06 0.00 -0.09 -0.16 0.01 0.50 0.05 -0.01 -0.06 -0.05 -0.00 0.04 0.03 -0.09 -0.01 -0.05 0.03 0.02 0.07 0.10 -0.01 0.11 0.08 0.06 -0.04 0.05 -0.06 0.11 -0.01 -0.11 0.10 0.07 0.18 -0.00 -0.01 0.00 -0.06 0.00 0.02 0.14 0.39 -0.17 0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.62 -0.37 -0.10 -0.04 -0.00 0.00 -0.02 -0.02 -0.00 0.02 0.11 0.00 0.00 0.01 0.00 -0.07 -0.14 0.01 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 0.01 -0.01 -0.03 -0.02 0.01 0.00 0.00 -0.01 -0.04 -0.01 0.02 0.03 -0.01 0.02 0.01 -0.00 0.01 -0.03 0.00 0.06 0.10 -0.02 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.02 0.01 -0.00 0.01 -0.34 0.03 0.40 -0.15 -0.09 0.20 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.04 -0.01 -0.05 -0.00 -0.01 -0.00 -0.07 -0.01 0.06 0.02 -0.01 -0.00 0.06 -0.01 -0.00 0.02 -0.01 -0.03 -0.04 0.19 -0.08 -0.00 -0.02 -0.01 0.17 0.52 -0.12 0.00 -0.00 0.00 -0.02 0.03 -0.00 -0.01 0.01 -0.00 0.07 -0.06 0.06 0.04 0.04 -0.05 0.00 -0.00 0.01 0.16 -0.00 -0.15 -0.08 0.04 -0.05 0.00 -0.00 0.03 -0.09 0.02 0.06 0.14 -0.07 -0.39 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.02 -0.02 0.03 -0.00 0.00 0.00 -0.23 0.08 -0.01 -0.08 -0.05 0.09 -0.01 -0.00 0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.04 -0.00 -0.01 0.24 0.30 -0.10 -0.02 0.01 -0.00 0.15 -0.07 0.04 0.01 -0.00 -0.01 -0.07 0.05 -0.06 -0.00 0.00 -0.01 0.51 -0.10 0.35 0.00 0.01 -0.00 0.03 -0.05 0.00 0.01 -0.01 0.01 -0.18 0.09 -0.16 -0.11 -0.11 0.09 0.01 -0.00 -0.02 -0.25 0.10 0.32 0.04 -0.02 0.02 -0.00 -0.01 0.01 0.12 -0.03 -0.08 0.04 0.11 -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 -0.02 0.01 0.01 0.03 -0.00 0.03 0.57 -0.32 0.50 0.08 0.07 0.03 -0.00 0.01 0.00 -0.00 0.00 0.01 0.06 -0.04 -0.09 -0.01 -0.01 0.01 0.23 0.12 -0.14 -0.01 0.01 -0.01 0.00 0.04 -0.03 -0.02 0.01 -0.01 -0.13 -0.09 -0.06 -0.03 0.01 -0.03 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.06 -0.04 -0.06 0.01 0.01 0.02 0.01 0.00 0.01 0.10 0.05 -0.03 -0.11 0.06 -0.09 -0.00 -0.00 0.02 0.13 -0.00 -0.32 0.03 0.03 -0.08 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 0.02 -0.00 0.10 -0.07 0.03 -0.05 -0.00 -0.04 -0.08 0.03 -0.03 -0.02 -0.01 0.03 -0.02 -0.01 0.02 0.00 0.00 0.00 -0.03 0.00 0.05 0.00 -0.00 0.02 0.10 0.04 -0.06 -0.02 0.01 0.01 -0.04 -0.01 0.02 0.00 0.00 -0.00 -0.02 0.01 -0.01 0.02 -0.01 0.01 -0.37 0.23 -0.34 0.00 0.01 -0.01 0.06 -0.10 0.00 0.03 -0.01 -0.01 -0.30 0.40 -0.24 -0.34 -0.29 0.31 0.01 -0.02 0.01 0.03 0.04 0.04 -0.09 0.03 0.03 -0.00 -0.00 0.00 0.04 -0.00 -0.09 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.07 -0.05 0.02 -0.07 -0.00 -0.08 0.24 -0.17 0.35 0.09 0.04 -0.08 0.01 -0.02 0.00 0.01 -0.00 -0.01 -0.12 0.08 0.18 0.00 0.01 -0.03 -0.19 -0.03 0.13 0.01 -0.01 0.02 0.03 -0.10 0.06 -0.01 -0.01 -0.01 0.22 0.08 0.11 -0.01 -0.00 -0.02 0.16 0.04 0.07 0.00 0.01 -0.00 0.01 -0.02 -0.00 0.02 0.00 -0.00 -0.06 0.12 -0.04 -0.13 -0.11 0.02 0.01 -0.00 -0.00 -0.08 0.10 0.18 -0.08 0.04 -0.04 0.00 0.01 -0.03 -0.20 -0.01 0.60 -0.05 -0.01 0.12 0.02 -0.00 -0.00 0.05 0.04 0.04 0.02 -0.06 -0.03 -0.03 0.04 -0.06 -0.06 -0.03 0.05 -0.06 -0.06 0.09 -0.09 -0.00 -0.03 -0.06 0.04 -0.05 0.02 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.01 -0.12 0.07 0.18 -0.01 -0.01 0.00 0.53 0.37 -0.29 0.01 -0.01 0.02 -0.07 -0.07 0.04 -0.00 -0.01 -0.01 0.16 0.10 0.07 -0.00 0.00 0.01 -0.11 0.06 -0.09 0.00 -0.00 0.00 -0.02 0.03 -0.00 -0.01 0.01 0.02 -0.10 -0.22 -0.14 0.05 0.06 -0.11 -0.00 0.01 0.02 0.17 -0.11 -0.25 0.04 -0.02 -0.02 0.00 -0.01 -0.02 -0.04 -0.03 0.31 -0.03 0.09 0.08 -0.02 0.01 -0.01 -0.10 -0.08 -0.07 -0.06 0.12 0.06 0.06 -0.09 0.11 0.13 0.04 -0.10 0.12 0.04 -0.02 0.11 0.00 -0.10 -0.04 0.03 -0.06 0.02 0.00 -0.03 0.02 -0.01 -0.01 -0.01 0.00 -0.00 -0.05 0.07 0.07 -0.02 -0.01 -0.00 0.52 0.37 -0.29 0.05 -0.03 -0.01 -0.06 -0.06 0.03 -0.00 -0.01 -0.00 0.13 0.07 0.07 -0.01 0.01 0.01 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 -0.02 0.03 -0.00 -0.03 -0.01 0.01 0.02 -0.18 0.01 0.04 0.05 -0.14 -0.00 0.01 0.01 0.21 -0.13 -0.31 0.02 -0.01 -0.01 -0.00 -0.00 -0.01 -0.05 -0.03 0.31 -0.02 0.08 0.06 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.02 0.17 -0.13 0.05 -0.21 -0.00 -0.27 0.00 -0.00 0.01 0.02 0.01 0.15 0.03 -0.05 -0.01 0.02 -0.00 -0.02 -0.35 0.20 0.51 0.00 -0.00 0.01 -0.06 -0.08 0.02 0.03 -0.01 0.05 0.01 0.07 -0.05 0.01 -0.01 -0.02 0.11 0.16 0.02 -0.01 0.00 0.00 0.11 -0.04 0.09 0.00 0.00 0.01 -0.03 0.02 -0.01 -0.00 0.01 -0.00 0.12 0.05 0.14 -0.14 -0.09 -0.20 -0.00 -0.00 -0.00 0.07 -0.03 -0.10 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.15 -0.01 -0.39 -0.02 0.03 0.05 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.02 -0.07 0.13 -0.19 0.00 0.01 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 -0.08 0.10 0.03 -0.00 -0.00 -0.00 -0.04 0.03 0.05 -0.01 0.00 -0.00 0.09 0.09 -0.04 0.02 -0.01 0.00 0.04 -0.04 0.03 -0.00 -0.00 -0.00 0.06 0.04 0.03 -0.01 0.01 0.00 0.13 -0.08 0.13 -0.00 -0.00 -0.02 0.07 -0.07 0.01 -0.02 -0.03 -0.04 0.23 0.42 0.35 0.17 0.10 0.57 -0.00 -0.01 0.00 0.19 -0.07 -0.23 -0.09 0.04 0.05 -0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.01 0.02 0.02 0.02 0.00 -0.02 -0.01 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.01 0.01 0.02 -0.02 0.00 -0.16 0.16 -0.08 0.05 0.03 -0.06 -0.01 -0.02 0.06 0.01 0.00 0.06 -0.06 0.09 0.01 -0.00 -0.01 -0.01 -0.18 0.13 0.26 -0.00 0.00 0.01 -0.01 -0.01 0.01 0.07 -0.05 0.00 0.01 -0.00 0.01 0.00 -0.01 -0.01 0.14 0.12 0.05 0.01 -0.01 -0.00 -0.15 0.15 -0.17 -0.01 -0.01 -0.01 0.03 -0.01 0.01 -0.01 -0.01 0.00 -0.12 -0.23 -0.18 0.42 0.31 0.30 0.01 0.00 -0.01 -0.25 0.12 0.33 0.06 -0.02 -0.03 -0.01 -0.01 0.00 0.06 -0.01 -0.13 -0.02 0.02 0.04 -0.01 0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.01 0.09 -0.04 -0.06 -0.07 -0.00 -0.06 0.00 -0.01 0.03 0.01 0.00 -0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.25 0.15 -0.14 -0.02 0.02 0.00 -0.07 0.01 -0.01 0.00 0.00 0.00 -0.14 -0.09 -0.07 0.02 -0.01 -0.00 -0.21 0.13 -0.20 0.00 0.00 0.01 -0.02 0.02 -0.00 -0.02 -0.01 -0.01 0.38 0.14 0.47 -0.01 -0.00 -0.21 0.00 -0.00 -0.03 -0.30 0.16 0.41 0.00 -0.00 0.02 0.01 0.00 0.00 -0.03 0.00 0.09 0.02 0.01 -0.04 -0.04 -0.03 0.07 0.01 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.01 -0.02 0.02 0.01 -0.02 -0.03 0.03 -0.03 0.14 -0.01 0.23 -0.01 -0.01 0.05 -0.05 -0.02 -0.04 0.01 -0.02 -0.00 -0.01 0.01 0.00 0.16 -0.07 -0.24 -0.00 -0.00 0.00 0.03 0.01 -0.02 0.01 -0.01 -0.00 -0.00 0.03 -0.02 -0.02 -0.01 -0.00 0.64 0.39 0.32 -0.00 -0.01 0.00 0.01 0.08 -0.03 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 0.08 0.05 0.10 -0.08 -0.07 -0.11 0.00 -0.00 -0.00 -0.05 0.03 0.07 -0.01 0.00 0.00 -0.02 -0.01 -0.01 0.13 -0.03 -0.23 -0.07 0.07 0.15 -0.22 -0.25 0.44 0.03 0.03 -0.01 0.02 -0.01 -0.03 -0.03 0.08 -0.11 0.17 0.05 -0.12 0.14 -0.10 0.04 0.11 0.11 -0.11 0.00 0.01 -0.02 0.03 0.02 0.05 -0.02 0.04 0.01 -0.02 0.02 0.00 -0.21 0.14 0.28 0.00 0.00 -0.00 -0.05 -0.02 0.03 0.05 -0.02 -0.00 0.02 -0.02 0.02 0.01 0.00 -0.00 -0.38 -0.23 -0.20 0.00 0.00 -0.00 0.01 -0.05 0.03 -0.00 -0.01 -0.01 0.02 -0.01 0.00 -0.03 -0.02 -0.02 -0.10 -0.12 -0.12 0.19 0.13 0.20 -0.00 0.00 0.01 0.04 -0.02 -0.05 0.01 -0.00 -0.01 0.00 0.01 0.00 -0.07 0.02 0.12 0.05 -0.03 -0.08 0.49 -0.20 0.18 -0.10 -0.05 -0.07 -0.07 0.10 0.03 -0.06 0.07 -0.09 -0.06 -0.03 0.05 -0.28 0.37 -0.41 0.09 0.19 -0.22 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.04 -0.01 -0.00 -0.01 0.01 0.04 0.00 -0.04 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.03 -0.03 -0.04 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.03 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.02 0.01 -0.01 0.03 0.00 0.03 -0.03 0.04 -0.03 -0.21 -0.17 -0.23 0.00 -0.00 0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.01 0.02 -0.01 0.04 -0.12 -0.05 0.01 0.02 0.01 -0.02 0.05 0.02 -0.01 0.01 -0.01 -0.01 0.01 -0.00 0.29 -0.40 0.46 -0.25 0.04 -0.42 -0.00 -0.00 0.00 -0.02 -0.01 -0.03 -0.02 0.03 0.00 0.01 0.00 0.02 0.20 -0.13 -0.26 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.07 0.05 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.00 0.12 0.07 0.07 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.00 -0.02 0.01 -0.02 0.04 -0.03 0.04 0.19 0.16 0.21 -0.00 0.00 -0.00 -0.02 0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 -0.02 -0.01 0.01 0.02 0.11 0.32 0.23 -0.08 -0.08 -0.06 0.04 -0.09 -0.05 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.43 -0.33 0.03 -0.42 -0.24 -0.13 -0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.02 0.03 0.00 0.01 0.01 0.01 0.14 -0.12 -0.18 0.00 0.00 0.00 -0.02 -0.02 0.01 -0.11 0.07 0.04 0.01 -0.01 0.01 -0.00 0.00 0.00 0.07 0.04 0.04 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.02 0.01 -0.00 -0.08 -0.16 -0.11 0.22 0.19 0.18 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.08 -0.02 -0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.00 -0.00 -0.03 0.02 -0.04 0.10 -0.25 0.47 0.20 -0.22 0.71 -0.00 0.00 -0.00 0.01 0.00 0.02 -0.01 0.01 0.00 -0.00 0.00 -0.03 -0.16 0.07 0.20 0.00 -0.00 0.00 -0.00 0.00 0.00 0.05 -0.03 0.04 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.05 -0.03 -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 -0.01 0.00 -0.02 0.07 0.03 0.07 0.04 0.04 0.08 -0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 0.00 0.09 0.04 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 -0.04 -0.02 -0.39 -0.03 0.55 0.46 0.42 -0.33 -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 0.07 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.04 -0.06 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.07 0.07 0.08 -0.06 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.03 -0.00 -0.04 0.03 0.01 -0.07 0.03 0.01 -0.03 0.00 -0.00 0.00 0.00 0.02 0.00 0.03 -0.05 -0.01 -0.13 0.55 0.46 -0.01 0.01 -0.01 -0.39 0.35 -0.29 0.00 -0.01 0.01 -0.04 0.08 -0.03 -0.00 -0.00 0.00 0.03 0.03 0.01 -0.00 -0.00 0.00 0.03 0.01 0.02 0.00 -0.01 0.00 -0.06 0.10 -0.03 0.07 0.04 -0.03 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.03 0.01 -0.02 0.01 -0.01 0.00 -0.15 0.04 -0.06 0.01 0.17 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.00 -0.01 0.00 0.01 -0.01 -0.00 0.02 0.46 0.12 -0.48 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.05 -0.04 0.00 -0.00 0.00 0.04 -0.03 0.03 -0.00 0.00 -0.00 0.01 -0.03 0.01 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.06 -0.02 0.01 0.56 0.14 0.34 -0.00 -0.01 0.01 -0.08 0.18 -0.03 0.10 0.07 -0.13 0.01 0.00 0.00 -0.05 -0.07 -0.02 -0.06 0.03 -0.04 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.02 0.04 -0.01 -0.05 0.21 0.07 -0.51 0.03 0.01 -0.03 0.00 -0.02 0.01 0.05 0.23 -0.01 -0.00 0.01 0.00 0.02 -0.09 -0.07 -0.14 0.07 -0.11 0.06 -0.05 0.04 0.01 -0.04 0.04 -0.29 0.62 -0.23 -0.00 -0.00 0.00 0.03 0.06 -0.00 -0.00 -0.00 0.00 0.04 0.01 0.02 -0.00 0.00 -0.00 0.01 -0.03 0.00 -0.02 -0.01 0.01 -0.01 -0.00 -0.00 0.06 0.07 0.01 0.06 -0.03 0.05 0.00 -0.01 0.01 -0.07 0.03 -0.06 0.01 0.08 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.01 -0.00 -0.00 0.04 -0.02 -0.00 -0.03 -0.01 0.07 0.09 0.03 -0.10 -0.00 0.00 -0.00 -0.01 -0.04 0.00 0.00 -0.01 -0.00 -0.01 0.06 0.05 0.02 -0.01 0.02 -0.04 0.04 -0.03 -0.00 0.01 -0.01 0.04 -0.08 0.03 -0.01 -0.00 -0.00 0.02 0.03 -0.00 -0.01 -0.00 0.00 0.12 0.02 0.07 0.00 0.02 -0.01 0.08 -0.19 0.02 -0.12 -0.09 0.15 -0.05 -0.02 -0.03 0.43 0.55 0.09 0.42 -0.20 0.34 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.05 0.02 0.02 0.01 0.01 0.02 -0.01 -0.00 -0.01 -0.00 0.02 -0.10 -0.03 0.11 0.00 -0.01 0.00 0.03 0.10 -0.01 -0.00 0.00 0.00 0.00 -0.05 -0.03 -0.06 0.03 -0.05 0.03 -0.03 0.02 -0.00 0.00 -0.00 0.01 -0.03 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 -0.00 0.00 -0.14 -0.01 -0.08 -0.01 -0.05 0.03 -0.27 0.57 -0.10 0.37 0.26 -0.42 -0.02 -0.01 -0.01 0.19 0.20 -0.00 0.13 -0.07 0.14 -0.00 0.01 -0.00 0.07 -0.02 0.02 -0.00 -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 0.03 -0.00 -0.03 0.01 -0.03 0.05 -0.02 0.00 0.01 -0.05 -0.01 0.17 0.01 0.00 -0.01 0.02 -0.05 0.02 0.18 0.69 -0.08 0.00 -0.00 -0.00 -0.01 0.05 0.04 -0.41 0.22 -0.33 -0.04 0.03 -0.02 -0.00 0.01 -0.01 0.08 -0.17 0.06 0.00 0.00 -0.00 -0.01 -0.02 0.00 -0.00 0.00 -0.00 0.02 0.00 0.01 0.00 0.01 -0.00 0.04 -0.09 0.01 -0.06 -0.04 0.07 0.00 0.00 0.00 -0.03 -0.03 0.00 -0.02 0.01 -0.02 -0.01 0.01 -0.00 0.14 -0.05 0.05 -0.01 -0.14 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.06 -0.01 -0.07 0.04 0.01 -0.12 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.04 -0.13 0.02 0.00 -0.01 -0.00 -0.01 0.14 0.09 0.08 -0.04 0.06 -0.09 0.07 -0.06 0.00 -0.01 0.01 -0.07 0.14 -0.05 -0.01 -0.00 0.00 0.05 0.08 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.03 0.00 -0.02 -0.01 0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.04 0.05 -0.01 0.63 -0.20 0.19 -0.02 -0.62 -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 0.43 -0.06 -0.56 -0.02 0.00 0.07 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.02 -0.00 -0.00 0.00 0.00 0.01 -0.04 -0.04 -0.01 0.01 -0.01 0.05 -0.03 0.02 -0.00 0.01 -0.00 0.02 -0.11 0.02 -0.04 -0.03 0.03 0.33 0.60 -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 -0.04 -0.04 0.00 -0.03 0.01 -0.02 0.00 -0.00 -0.00 -0.06 0.02 -0.01 0.00 0.06 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 -0.05 -0.01 0.02 0.53 -0.33 -0.37 0.52 0.43 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 -0.03 0.01 0.03 0.00 -0.00 0.00 -0.00 0.01 0.00 0.05 -0.04 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.03 -0.07 -0.03 0.04 0.04 0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.08 -0.04 0.51 0.65 0.28 -0.23 0.36 0.16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.03 0.02 -0.02 -0.00 0.00 -0.00 0.02 -0.02 0.02 -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 0.00 0.01 0.05 0.04 -0.05 -0.02 0.06 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.05 -0.02 -0.01 -0.29 -0.36 -0.12 -0.49 0.63 0.35 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.06 0.02 -0.04 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.02 -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 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 0.02 0.01 -0.03 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 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.03 0.02 -0.02 -0.05 -0.01 0.04 -0.06 -0.01 -0.00 -0.00 -0.00 -0.02 0.00 -0.02 0.32 -0.05 0.24 0.00 -0.00 0.00 -0.02 0.01 -0.02 -0.02 -0.02 -0.01 0.00 0.01 0.00 0.03 -0.00 -0.05 -0.44 0.10 0.77 0.00 0.00 0.00 0.00 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 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.02 -0.02 0.02 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.04 0.12 0.01 -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 -0.04 -0.05 -0.02 0.01 -0.01 -0.00 -0.02 -0.06 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 0.01 -0.05 0.01 -0.01 0.01 -0.16 0.10 -0.16 0.00 0.00 0.00 0.00 0.01 0.02 -0.00 -0.00 0.00 0.02 -0.00 -0.04 0.00 0.00 -0.00 -0.03 0.02 0.05 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.02 0.03 0.58 0.15 -0.54 -0.09 0.11 0.01 -0.02 0.02 -0.02 0.28 -0.28 0.30 0.02 0.05 -0.01 -0.00 -0.00 -0.00 0.01 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.04 0.05 0.03 0.04 0.12 0.03 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.04 0.01 -0.03 0.71 -0.10 0.52 0.00 -0.00 0.00 -0.02 0.01 -0.03 -0.04 -0.05 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.02 0.19 -0.05 -0.33 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.09 0.02 -0.08 -0.03 0.04 0.00 0.00 -0.00 0.00 -0.06 0.06 -0.06 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.02 -0.06 -0.01 0.02 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.03 0.01 -0.01 0.01 0.00 -0.03 -0.08 -0.02 0.00 -0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 0.12 -0.02 0.09 -0.01 0.01 -0.01 0.20 -0.12 0.21 -0.01 -0.01 -0.00 -0.00 -0.02 -0.02 -0.00 0.00 0.00 0.03 -0.01 -0.05 0.00 0.00 -0.00 -0.03 0.02 0.05 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 0.03 -0.01 -0.21 -0.05 0.19 0.27 -0.36 -0.01 -0.03 0.02 -0.03 0.42 -0.43 0.45 0.01 0.05 -0.01 0.00 0.01 0.00 -0.03 -0.08 -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 -0.02 -0.05 -0.01 -0.00 0.00 0.00 -0.02 -0.00 -0.02 -0.00 0.00 -0.00 0.04 -0.01 0.03 0.01 -0.01 0.01 -0.19 0.11 -0.20 -0.00 -0.00 -0.00 0.00 0.02 0.02 -0.00 0.00 0.00 0.02 -0.01 -0.04 0.00 0.00 -0.00 -0.04 0.03 0.06 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.05 -0.03 -0.02 -0.32 -0.09 0.31 -0.44 0.59 0.01 -0.01 0.01 -0.01 0.21 -0.22 0.22 0.00 0.02 -0.01 -0.00 -0.00 -0.00 0.02 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 0.00 0.00 0.00 -0.04 -0.06 -0.02 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.03 0.02 -0.03 0.49 -0.29 0.53 0.00 0.00 0.00 -0.01 -0.05 -0.08 0.00 -0.00 -0.00 -0.04 0.01 0.06 -0.00 0.00 0.00 0.03 -0.02 -0.06 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.02 0.01 0.14 0.03 -0.13 -0.28 0.37 0.02 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 -0.10 -0.31 -0.04 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 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.01 0.05 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.01 0.20 -0.12 0.22 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.00 0.01 0.07 -0.02 -0.11 -0.01 0.00 0.01 0.08 -0.06 -0.14 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 0.01 -0.03 -0.05 0.06 0.00 -0.00 0.00 -0.00 0.02 -0.02 0.03 0.00 0.01 -0.00 -0.01 -0.05 -0.01 0.27 0.86 0.11 -0.08 -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 0.30 0.87 0.18 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.07 0.01 -0.05 0.00 -0.00 0.00 -0.03 0.02 -0.03 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.01 0.09 -0.03 -0.05 0.00 0.11 -0.10 -0.19 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.08 -0.09 0.09 0.01 0.02 -0.00 0.00 0.00 0.00 -0.02 -0.07 -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 0.10 0.23 0.03 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.08 -0.05 0.09 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.02 0.02 -0.03 -0.05 -0.48 0.31 0.76 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.03 0.04 -0.04 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.04 0.11 0.01 -0.02 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.00 -0.02 0.01 0.03 0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.06 -0.00 -0.02 0.00 0.08 0.00 0.94 -0.02 0.31 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.45 -0.11 -0.51 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -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 -0.31 -0.10 0.64 -0.00 0.00 0.00 0.00 0.00 -0.00 0.03 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.05 -0.08 0.01 0.00 0.00 0.00 -0.03 -0.05 -0.00 0.03 -0.03 0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.49 0.86 0.02 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -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 -0.51 0.85 -0.06 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.02 -0.01 0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.05 0.08 0.00 -0.00 -0.00 -0.00 0.03 -0.05 0.00 -0.02 -0.01 0.05 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.02 -0.06 0.01 -0.05 0.01 -0.04 0.44 0.89 -0.05 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.05 0.05 -0.05 0.04 -0.00 -0.00 -0.00 0.02 0.62 0.78 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.50 0.13 0.51 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -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 -0.33 -0.10 0.59 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 11.00931 18.99840 18.99840 18.99840 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 230.09960 3675.18380 4919.77437 6266.91119 0.9982 -0.05979 0.00449 0.05974 0.99816 0.01022 -0.00509 -0.00993 0.99994 asymmetric 1 0.02357 0.01761 0.01382 0.49106 0.36683 0.28798 614178.6 15.32 42.24 47.69 56.29 63.66 73.03 80.19 97.34 103.32 116.06 125.08 146.49 201.10 207.17 222.15 245.16 261.43 294.06 304.54 330.83 339.20 354.96 365.37 367.49 374.12 388.25 402.68 450.39 455.55 498.23 506.14 517.87 551.86 561.26 624.61 635.71 677.44 696.45 707.53 732.69 735.05 768.44 800.15 856.31 976.22 1017.35 1021.44 1059.99 1073.71 1117.16 1147.57 1183.49 1277.45 1313.51 1336.34 1419.39 1453.81 1492.79 1564.81 1895.52 2288.90 2301.93 2308.67 2315.38 2333.99 2338.95 2352.89 2386.78 2501.61 3583.74 3838.46 4681.79 4737.53 4801.71 4827.31 4863.03 4937.04 5011.68 5083.68 5153.48 5343.07 5430.87 5492.85 5505.42 5510.48 5514.42 5540.31 0.233928 0.260603 0.261548 0.175001 -1012.805328 -1012.778653 -1012.777709 -1012.864256 163.531 89.615 182.154 0.000 0.000 0.000 0.889 2.981 42.202 0.889 2.981 33.093 161.754 83.653 106.858 1 0.593 1.987 7.886 2 0.593 1.984 5.872 3 0.594 1.983 5.632 4 0.594 1.981 5.303 5 0.595 1.980 5.059 6 0.595 1.977 4.788 7 0.596 1.975 4.603 8 0.598 1.970 4.220 9 0.598 1.967 4.103 10 0.600 1.962 3.875 11 0.601 1.958 3.728 12 0.604 1.948 3.419 13 0.615 1.914 2.807 14 0.616 1.909 2.750 15 0.620 1.898 2.617 16 0.625 1.879 2.431 17 0.630 1.865 2.311 18 0.640 1.834 2.093 19 0.643 1.823 2.029 20 0.652 1.795 1.879 21 0.655 1.786 1.835 22 0.661 1.768 1.754 23 0.665 1.756 1.703 24 0.666 1.754 1.693 25 0.668 1.746 1.662 26 0.674 1.729 1.597 27 0.680 1.711 1.534 28 0.701 1.649 1.346 29 0.703 1.642 1.328 30 0.724 1.583 1.183 31 0.728 1.572 1.158 32 0.734 1.555 1.122 33 0.753 1.505 1.025 34 0.758 1.491 1.000 35 0.795 1.396 0.845 36 0.802 1.379 0.821 37 0.828 1.315 0.735 38 0.840 1.285 0.699 39 0.848 1.268 0.679 40 0.864 1.230 0.635 41 0.866 1.226 0.631 42 0.889 1.175 0.578 43 0.912 1.126 0.532 44 0.953 1.042 0.458 0.320204e-80 -80.494573 -185.345604 0.127311e+28 27.104866 62.411260 0.612512e-95 -95.212885 -219.235770 1 0.194599e+02 1.289141 2.968357 2 0.705249e+01 0.848342 1.953381 3 0.624510e+01 0.795539 1.831797 4 0.528857e+01 0.723338 1.665548 5 0.467459e+01 0.669743 1.542141 6 0.407254e+01 0.609865 1.404266 7 0.370669e+01 0.568987 1.310140 8 0.304937e+01 0.484210 1.114936 9 0.287130e+01 0.458078 1.054764 10 0.255289e+01 0.407032 0.937225 11 0.236637e+01 0.374083 0.861358 12 0.201500e+01 0.304276 0.700622 13 0.145482e+01 0.162810 0.374885 14 0.141059e+01 0.149402 0.344010 15 0.131159e+01 0.117798 0.271239 16 0.118253e+01 0.072812 0.167656 17 0.110474e+01 0.043261 0.099613 18 0.973936e+00 -0.011470 -0.026410 19 0.937732e+00 -0.027921 -0.064291 20 0.856592e+00 -0.067226 -0.154794 21 0.833303e+00 -0.079197 -0.182358 22 0.792332e+00 -0.101093 -0.232774 23 0.767124e+00 -0.115135 -0.265107 24 0.762138e+00 -0.117966 -0.271627 25 0.746965e+00 -0.126700 -0.291737 26 0.716254e+00 -0.144933 -0.333721 27 0.686999e+00 -0.163044 -0.375422 28 0.602990e+00 -0.219690 -0.505854 29 0.594910e+00 -0.225548 -0.519345 30 0.534073e+00 -0.272400 -0.627223 31 0.523854e+00 -0.280790 -0.646542 32 0.509254e+00 -0.293066 -0.674808 33 0.470206e+00 -0.327711 -0.754583 34 0.460196e+00 -0.337057 -0.776103 35 0.400058e+00 -0.397877 -0.916145 36 0.390681e+00 -0.408178 -0.939864 37 0.357981e+00 -0.446140 -1.027275 38 0.344305e+00 -0.463056 -1.066227 39 0.336653e+00 -0.472818 -1.088703 40 0.320083e+00 -0.494737 -1.139174 41 0.318580e+00 -0.496782 -1.143883 42 0.298299e+00 -0.525348 -1.209657 43 0.280519e+00 -0.552037 -1.271113 44 0.252134e+00 -0.598368 -1.377794 0.243531e+13 12.386554 28.521094 1 0.199664e+02 1.300299 2.994048 2 0.757019e+01 0.879107 2.024218 3 0.676508e+01 0.830273 1.911774 4 0.581215e+01 0.764337 1.759951 5 0.520125e+01 0.716108 1.648899 6 0.460311e+01 0.663052 1.526733 7 0.424026e+01 0.627393 1.444626 8 0.359009e+01 0.555106 1.278178 9 0.341451e+01 0.533328 1.228033 10 0.310139e+01 0.491557 1.131851 11 0.291862e+01 0.465177 1.071110 12 0.257611e+01 0.410965 0.946282 13 0.203835e+01 0.309278 0.712139 14 0.199659e+01 0.300288 0.691439 15 0.190366e+01 0.279590 0.643779 16 0.178389e+01 0.251368 0.578797 17 0.171262e+01 0.233662 0.538027 18 0.159478e+01 0.202702 0.466738 19 0.156270e+01 0.193877 0.446418 20 0.149184e+01 0.173723 0.400011 21 0.147180e+01 0.167849 0.386486 22 0.143690e+01 0.157428 0.362491 23 0.141568e+01 0.150967 0.347613 24 0.141151e+01 0.149685 0.344662 25 0.139886e+01 0.145775 0.335660 26 0.137351e+01 0.137832 0.317369 27 0.134969e+01 0.130233 0.299873 28 0.128332e+01 0.108336 0.249454 29 0.127712e+01 0.106232 0.244609 30 0.123160e+01 0.090468 0.208311 31 0.122417e+01 0.087842 0.202264 32 0.121368e+01 0.084104 0.193657 33 0.118636e+01 0.074218 0.170892 34 0.117954e+01 0.071714 0.165128 35 0.114035e+01 0.057038 0.131334 36 0.113453e+01 0.054817 0.126221 37 0.111494e+01 0.047251 0.108800 38 0.110708e+01 0.044179 0.101726 39 0.110277e+01 0.042486 0.097828 40 0.109368e+01 0.038889 0.089546 41 0.109287e+01 0.038568 0.088806 42 0.108222e+01 0.034316 0.079016 43 0.107332e+01 0.030728 0.070753 44 0.105997e+01 0.025295 0.058245 0.100000e+01 0.000000 0.000000 0.137192e+09 8.137328 18.736889 0.381052e+07 6.580984 15.153277 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2213 4.1019 0.8464 5.9465 -103.6288 -55.4262 -87.4450 -14.4302 3.8863 11.3431 -21.4621 26.7405 -5.2783 -14.4302 3.8863 11.3431 2.8491 -27.7427 31.7433 30.6775 43.2474 2.8127 -6.2415 39.8460 -22.9907 4.1501 -2710.4596 -1431.7196 -837.9838 -194.6663 -31.2327 -97.4023 79.0078 53.6728 96.1854 -414.8411 -506.7180 -335.7463 -22.4029 -26.2913 31.1207 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1013.0392563 9.471E-10 8.265E-6 0.2339283 0.2606035 -1012.7786528 -1012.7777087 -1012.8642558 -0.3170097,0.2765716,0.0404381,20.0049831,-9.8062042,-5.5452857 C01 [X(B1F3H18O9)] -2.08296 0.7404992 0.7657598 2.3608431 -0.0659243 0.0659111 -0.0885768 2.3794603 0.0228633 0.0574507 0.0034766 2.3011579 -0.9411886 0.2087359 0.2973364 0.2030392 -0.7106796 -0.1721453 0.306995 -0.184512 -0.8763173 -0.7353553 -0.2265847 0.142596 -0.203593 -1.0129137 0.2573277 0.1406015 0.2872004 -0.7592812 -0.781045 -0.1397008 -0.2218178 -0.1518025 -1.0018388 -0.3544201 -0.2224862 -0.3309382 -0.9426944 -1.5654242 0.1240877 0.1525814 0.1462544 -1.2882053 0.3742729 0.1540359 0.3763668 -1.1167005 1.4979872 -0.1323089 -0.5307772 -0.122314 0.3612568 0.104318 -0.5650256 0.1158299 0.6332779 0.4383041 0.3542579 -0.1891289 0.3335944 1.2719914 -0.5220336 -0.1725454 -0.5222087 0.7368792 0.8202024 0.024442 -0.1436554 0.0651863 0.395397 -0.0020102 -0.1928629 0.0009925 0.4332011 0.3507068 -0.0636793 -0.0206444 -0.0300759 0.372188 0.0023815 -0.0534896 -0.042957 0.3736702 0.3885446 0.0732423 0.0279063 0.0622727 0.3607744 -0.032603 0.0038154 -0.0007036 0.3907284 -0.6752531 -0.0187345 0.1344431 0.0098141 -1.3000242 0.0500215 0.152751 0.0753061 -1.0781245 0.3744433 -0.1570837 -0.0927996 -0.140085 0.7797725 0.3548806 -0.0928048 0.3538916 0.7330349 -1.0320176 0.0459638 -0.0681229 0.0575465 -0.9397215 -0.1275359 -0.0497717 -0.0845923 -1.040249 0.3936434 0.0014565 0.0851688 0.007277 0.6037693 0.3305032 0.0919868 0.3544198 0.7783335 0.3253628 -0.0149765 0.0005124 -0.0530228 0.3713862 -0.0106032 -0.0321057 -0.0255601 0.431109 0.3851162 -0.0420763 0.041888 -0.0627369 0.3392157 0.0701289 0.015375 0.0091647 0.3770725 -0.9546571 0.1899811 0.1087419 0.1632781 -1.0295171 0.0560827 0.1376339 0.0860704 -1.1652334 0.3892796 -0.1136634 0.0663653 -0.1229898 0.65235 -0.3947414 0.0737075 -0.3710948 0.8649219 -1.0124271 -0.1525311 0.0106195 -0.1465539 -1.0606688 -0.0537211 0.0140076 -0.0522361 -1.0504998 0.3524879 -0.0073376 0.0043885 -0.0455581 0.622433 -0.1893754 0.0503856 -0.199167 0.6142814 -0.7315068 -0.2083671 0.028205 -0.2281969 -0.9773622 0.0603223 0.030472 0.0612483 -0.7343967 0.3762205 0.0626003 -0.0444177 0.065609 0.3656899 0.0223813 -0.0183805 -0.0094316 0.3967483 -1.2499615 0.1278844 0.14794 0.1022876 -1.3548251 0.0286171 0.1559814 0.0253789 -1.1350345 0.5604218 -0.3049705 0.1800213 -0.3279006 0.7561947 -0.2557798 0.1991459 -0.2574803 0.5754006 0.4025044 0.1809906 -0.0519677 0.2130201 1.0469209 -0.1063748 -0.068293 -0.127242 0.4035907 -0.8495854 -0.050757 -0.2467152 -0.0701852 -1.1179755 0.0462224 -0.2707097 0.0477791 -0.9872677 0.5253193 0.2719251 0.2254618 0.2518466 0.701084 0.2257419 0.2117403 0.2255065 0.6222021 0.3159902 0.0056631 0.0298603 0.0560425 0.3796903 -0.0400501 0.0642426 -0.034869 0.3983279 -1.0685557 0.084789 0.0249611 0.0691857 -0.8924414 0.1609685 0.0345716 0.1480915 -1.0971958 0.9163543 0.080844 -0.1231842 0.0505838 0.3583634 -0.011291 -0.1403102 -0.0321495 0.4467881 0.4232456 -0.1381683 -0.0416772 -0.0632468 0.5682352 0.1056512 -0.0161142 0.1044189 0.4722694 115.0487115|0.6620246|118.1757471|-2.9075586|-1.8430131|113.8364995 -0.000005648 0.000029103 0.000016692 0.000006297 -0.000011153 -0.000002202 -0.000006283 -0.000007326 0.000011927 -0.000006917 -0.000001313 -0.000003914 -0.000005985 -0.000018484 0.000002209 0.000006265 -0.000001134 0.000011076 0.000003851 -0.000003002 0.000000270 0.000007635 -0.000003910 -0.000012674 0.000003167 -0.000005682 -0.000008601 0.000000496 0.000009752 0.000004035 0.000008716 -0.000007944 -0.000000328 -0.000007274 -0.000010833 0.000003423 -0.000009137 0.000000328 -0.000008442 0.000001613 0.000015209 -0.000002376 -0.000000249 -0.000009813 -0.000003847 0.000008023 0.000013606 0.000004042 0.000003011 0.000010310 -0.000007052 0.000005112 -0.000006055 -0.000005651 -0.000002932 0.000013275 -0.000010149 0.000002250 -0.000004388 -0.000001899 -0.000011751 -0.000000693 0.000022831 -0.000002829 0.000006791 0.000010257 -0.000003285 -0.000000466 0.000006155 -0.000008971 0.000016600 -0.000007951 -0.000001143 -0.000006088 -0.000003669 0.000002331 -0.000019085 0.000000514 0.000006809 -0.000003773 -0.000001008 -0.000000879 0.000006690 -0.000004999 0.000000266 -0.000000906 -0.000010380 0.000006128 0.000004245 -0.000000338 0.000001314 -0.000003861 0.000002048 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6628,-1.7132,-.3397;2.5964,-2.2177,-1.2492;1.0135,-2.7372,.3556;2.3208,-.8524,.5761;.6231,-.9594,-1.1052;-.2582,-.7874,-.5997;.9337,-.1078,-1.5834;-.9242,3.23,-.0366;1.3802,3.9189,-.5381;-2.1708,-3.6706,-.2361;1.3316,1.166,-2.3358;1.2114,1.9258,-1.7148;-1.2118,1.1361,2.2293;-1.3895,.4042,1.5962;2.2753,1.1435,-2.5414;-1.5942,.8688,3.074;.8627,3.1049,-.4983;1.1585,2.6275,.3182;-1.8308,3.1257,.3173;-1.7075,2.5441,1.0925;-2.4824,-3.1475,.5145;-1.975,-3.4798,1.2671;-1.561,-.5972,.1386;-2.1705,-.0491,-.4145;-1.9643,-1.4895,.251;-2.9815,1.219,-1.295;-2.63,1.9699,-.7595;-3.9332,1.216,-1.1345;1.4606,1.6138,1.6835;.5451,1.4242,1.9811;1.7766,.7735,1.3142; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6628,-1.7132,-.3397;2.5964,-2.2177,-1.2492;1.0135,-2.7372,.3556;2.3208,-.8524,.5761;.6231,-.9594,-1.1052;-.2582,-.7874,-.5997;.9337,-.1078,-1.5834;-.9242,3.23,-.0366;1.3802,3.9189,-.5381;-2.1708,-3.6706,-.2361;1.3316,1.166,-2.3358;1.2114,1.9258,-1.7148;-1.2118,1.1361,2.2293;-1.3895,.4042,1.5962;2.2753,1.1435,-2.5414;-1.5942,.8688,3.074;.8627,3.1049,-.4983;1.1585,2.6275,.3182;-1.8308,3.1257,.3173;-1.7075,2.5441,1.0925;-2.4824,-3.1475,.5145;-1.975,-3.4798,1.2671;-1.561,-.5972,.1386;-2.1705,-.0491,-.4145;-1.9643,-1.4895,.251;-2.9815,1.219,-1.295;-2.63,1.9699,-.7595;-3.9332,1.216,-1.1345;1.4606,1.6138,1.6835;.5451,1.4242,1.9811;1.7766,.7735,1.3142; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF244 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1060.2113393621 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0317632422 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.397510 0.000000 1.397781 2.313189 0.000000 1.418700 2.295985 2.304417 0.000000 1.495029 2.344703 2.333837 2.391745 0.000000 2.148306 3.258237 2.516252 2.835237 1.030455 0.000000 2.157738 2.707029 3.268047 2.672487 1.024925 1.688257 0.000000 5.587492 6.598638 6.286179 5.250888 4.592105 4.111036 4.121282 0.000000 5.642674 6.296213 6.725833 4.989140 4.969182 4.983768 4.184019 2.456871 0.000000 4.305701 5.085594 3.370621 5.364413 3.988939 3.478867 4.913918 7.015111 8.384551 0.000000 3.519013 3.772176 4.751793 3.678487 2.556102 3.058974 1.531935 3.825581 3.288235 6.329913 0.000000 3.916216 4.393543 5.105796 3.767920 3.007018 3.280976 2.056631 3.012967 2.320665 6.704104 0.988639 0.000000 4.793929 6.152185 4.844020 4.377952 4.344741 3.551442 4.548283 3.098690 4.703303 5.486509 5.225876 4.695879 0.000000 4.189008 5.554927 4.145029 4.047971 3.634208 2.742607 3.971035 3.296703 4.957811 4.535548 4.842042 4.476906 0.983917 0.000000 3.658271 3.615297 5.004446 3.701930 3.035537 3.730559 2.069589 4.567696 3.537952 6.946721 0.966021 1.557897 5.909225 5.576437 0.000000 5.378486 6.765821 5.214601 4.952688 5.071888 4.245474 5.388402 3.962381 5.585473 5.647532 6.157445 5.649853 0.964967 1.562545 6.824976 0.000000 4.886615 5.647900 5.906054 4.352028 4.116338 4.051791 3.391689 1.849847 0.965392 7.428162 2.712119 1.729651 3.952143 4.093069 3.164888 4.878278 0.000000 4.419117 5.291456 5.366751 3.677896 3.895955 3.809395 3.338884 2.196973 1.565316 7.145410 3.034710 2.151308 3.390412 3.615074 3.409763 4.273727 0.990954 0.000000 6.004326 7.113718 6.516486 5.755708 4.973244 4.315832 4.659400 0.978805 3.416327 6.827198 4.569470 3.850189 2.828015 3.039275 5.381509 3.570606 2.814374 3.030548 0.000000 5.615610 6.832362 5.986547 5.294353 4.747249 4.007917 4.600943 1.535888 3.752662 6.371994 4.784201 4.096709 1.876326 2.221329 5.570371 2.597285 3.074237 2.969896 0.976961 0.000000 4.468752 5.456065 3.523423 5.323739 4.129772 3.429001 5.030947 6.588181 8.121641 0.966481 6.424682 6.659708 4.785795 3.870224 7.098298 4.844586 7.162911 6.829688 6.309988 5.773130 0.000000 4.351600 5.368578 3.211386 5.082782 4.327802 3.698760 5.287338 6.915557 8.322019 1.527878 6.745155 6.947267 4.776420 3.941556 7.344617 4.724338 7.384198 6.929457 6.674931 6.032347 0.966576 0.000000 3.444935 4.672869 3.354809 3.914767 2.539413 1.509487 3.070543 3.883768 5.431712 3.155619 4.195062 4.181700 2.738112 1.776733 4.992905 3.281253 4.470490 4.222136 3.736891 3.286220 2.737564 3.123166 0.000000 4.179611 5.303037 4.237490 4.668886 3.018269 2.058180 3.317473 3.528275 5.326132 3.625823 4.175247 4.126529 3.051784 2.204151 5.070569 3.652936 4.376655 4.333953 3.275694 3.034861 3.249626 3.825588 0.988778 0.000000 3.681717 4.855941 3.230270 4.344420 2.968975 2.031554 3.697615 4.841337 6.407739 2.244289 4.960442 5.060981 3.372508 2.392920 5.718715 3.697000 5.446266 5.167783 4.617605 4.128498 1.756897 2.234646 0.985666 1.600028 0.000000 5.574974 6.551761 5.859671 5.992217 4.216033 3.453306 4.143938 3.140117 5.185267 5.068122 4.437284 4.272770 3.944560 3.399643 5.403058 4.597311 4.355436 4.661136 2.749374 3.013226 4.752809 5.445673 2.715023 1.743889 3.280348 0.000000 5.671871 6.714962 6.056014 5.853218 4.391286 3.640581 4.206590 2.240566 4.464207 5.683282 4.338849 3.958659 3.411694 3.088673 5.283911 4.120811 3.681801 3.993330 1.770288 2.147282 5.275659 5.851072 2.922201 2.099219 3.664963 0.987036 0.000000 6.366137 7.378252 6.505216 6.805711 5.049105 4.219611 5.063636 3.783635 5.991136 5.271750 5.400390 5.225678 4.327594 3.819244 6.366292 4.827346 5.193650 5.479823 3.189799 3.417282 4.885073 5.626044 3.245872 2.286087 3.621607 0.965124 1.551592 0.000000 3.899141 4.956897 4.571021 2.836982 3.885822 3.732775 3.730169 3.355340 3.202447 6.693011 4.046207 3.421667 2.769034 3.097365 4.328352 3.438019 2.709401 1.727101 3.871124 3.354276 6.291516 6.157975 4.050332 4.511252 4.838633 5.362800 4.777864 6.098576 0.000000 4.059390 5.282550 4.492030 3.210904 3.900363 3.492495 3.899187 3.080831 3.642494 6.184544 4.395552 3.788841 1.797572 2.220641 4.850284 2.465640 3.012158 2.142333 3.362840 2.667969 5.675962 5.559588 3.452036 3.909468 4.216636 4.817915 4.229700 5.459508 0.981118 0.000000 2.988682 4.023693 3.718390 1.866695 3.191722 3.200088 3.143776 3.892763 3.671727 6.142948 3.697865 3.289651 3.146340 3.200042 3.905241 3.803720 3.091163 2.193435 4.420412 3.914458 5.844057 5.671620 3.794836 4.386883 4.499587 5.444843 5.014976 6.228514 0.970738 1.544257 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3176,-.6678,.0283;-3.2626,-1.4176,-.6772;-2.877,.4955,.5646;-1.7726,-1.4631,1.0691;-1.243,-.2524,-.9244;-.6507,.529,-.6076;-.6659,-1.0018,-1.3193;3.2671,-.6279,-.1458;2.7989,-3.0397,-.1583;-2.3209,3.58,-.6754;.224,-2.0717,-1.9598;1.0054,-2.1994,-1.3677;1.7247,1.0044,1.9893;1.1014,1.376,1.3249;-.2384,-2.9198,-1.9687;1.73,1.6168,2.735;2.312,-2.2096,-.2344;1.8225,-2.0955,.6197;3.6124,.2739,.0144;3.1047,.5778,.7917;-1.6529,3.7512,.0018;-2.1141,3.603,.8382;.1671,1.7118,-.1486;.8828,1.8871,-.808;-.4348,2.4921,-.1312;2.3018,1.8466,-1.8208;2.8555,1.297,-1.2162;2.7415,2.705,-1.858;.8994,-1.6388,2.0061;1.1683,-.7007,2.1084;-.0207,-1.5974,1.6993; 0.4910615 0.3668341 0.2879794 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.42D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.03925629884 -1013.03925630 1 1.009733921946e+03 -4.521766350401e+03 1.438799674888e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT144.300S Fri Sep 30 01:20:01 2022 -24.65150 -24.64773 -24.64655 -19.16310 -19.14090 -19.13575 -19.13151 -19.13146 -19.13098 -19.12416 -19.12054 -19.11594 -6.86892 -1.20627 -1.16245 -1.16123 -1.06349 -1.03277 -1.02964 -1.02512 -1.01645 -1.01441 -1.00843 -1.00387 -0.99502 -0.59357 -0.58450 -0.55278 -0.54773 -0.54437 -0.54157 -0.53955 -0.53636 -0.52846 -0.52209 -0.52155 -0.50889 -0.49925 -0.44312 -0.43790 -0.42879 -0.42336 -0.42034 -0.41409 -0.40686 -0.40353 -0.39980 -0.39801 -0.39142 -0.38711 -0.37713 -0.37393 -0.36397 -0.34037 -0.33633 -0.33379 -0.32886 -0.32880 -0.32444 -0.32229 -0.31685 -0.00568 0.01517 0.02231 0.03145 0.04973 0.05895 0.06310 0.07993 0.08539 0.09873 0.10991 0.11559 0.12011 0.12107 0.12438 0.13503 0.14248 0.14479 0.15516 0.15564 0.16547 0.17214 0.17597 0.17925 0.18576 0.19288 0.19355 0.19602 0.20739 0.20748 0.21172 0.21730 0.22208 0.23003 0.23414 0.24014 0.24544 0.24953 0.25205 0.25744 0.26416 0.26770 0.26979 0.27333 0.27792 0.28394 0.28708 0.29129 0.29490 0.29904 0.30206 0.30541 0.30915 0.31195 0.31935 0.32920 0.33404 0.33924 0.34820 0.35917 0.37141 0.38120 0.39179 0.39497 0.41601 0.43750 0.44574 0.46379 0.47384 0.48424 0.49505 0.50078 0.50716 0.51597 0.52369 0.52860 0.53053 0.53476 0.55155 0.56563 0.56640 0.57462 0.58486 0.59968 0.60682 0.61030 0.62577 0.63869 0.64486 0.64708 0.67164 0.68180 0.69363 0.70671 0.72181 0.77890 0.92186 0.94637 0.94919 0.96190 0.96276 0.98147 0.98471 0.98942 1.00115 1.00335 1.02504 1.03639 1.03904 1.05020 1.05382 1.05777 1.06852 1.07837 1.09040 1.09427 1.10812 1.11207 1.11922 1.13491 1.13728 1.14491 1.15013 1.18608 1.19784 1.23014 1.24324 1.24981 1.27500 1.28534 1.29307 1.29975 1.30201 1.30533 1.32503 1.32750 1.33358 1.33840 1.35087 1.35949 1.37221 1.37368 1.38702 1.39397 1.40129 1.41318 1.41933 1.42682 1.43229 1.43828 1.45363 1.45517 1.46391 1.47393 1.48138 1.48755 1.49494 1.50254 1.52664 1.53127 1.55516 1.57296 1.59140 1.61508 1.61834 1.63008 1.63233 1.63908 1.65313 1.67139 1.68664 1.69472 1.72470 1.74407 1.75450 1.77370 1.79861 1.80788 1.83983 1.87045 1.93491 1.96622 1.97424 2.00084 2.01713 2.03271 2.03471 2.04947 2.05455 2.08030 2.08334 2.20968 2.23003 2.26810 2.27433 2.27994 2.30159 2.32302 2.33633 2.35548 2.36706 2.37977 2.40643 2.44352 2.45322 2.47676 2.54473 2.57244 2.59044 2.60200 2.62622 2.63558 2.68947 2.71130 2.71876 2.74835 2.75853 2.78332 2.80603 2.82277 2.84659 2.85968 2.86823 2.90302 3.07411 3.07544 3.08536 3.08922 3.10280 3.11115 3.11257 3.12224 3.13014 3.13997 3.14922 3.16836 3.17569 3.19052 3.19394 3.20885 3.21465 3.26270 3.28844 3.29446 3.30585 3.31491 3.31645 3.33437 3.35147 3.38719 3.47136 3.63862 3.67706 3.69168 3.70558 3.72310 3.72970 3.74401 3.75539 3.77256 3.79747 3.80269 3.80442 3.81608 3.83239 3.83384 3.87139 3.88577 3.89487 3.92085 3.92475 3.93165 3.93651 3.94863 3.95327 3.96218 3.97022 3.98208 4.08693 4.23906 4.25563 4.39415 4.63999 4.65210 4.98590 4.99213 5.00854 5.02309 5.03707 5.05076 5.05568 5.09009 5.13327 5.36340 5.38685 5.39472 5.42958 5.44083 5.44934 5.47241 5.50809 5.55481 5.58865 5.64963 5.65917 5.67735 5.68203 5.70105 5.72747 5.73980 5.79616 6.30436 6.31803 6.33751 6.39758 6.40141 6.42883 6.44104 6.59563 6.64538 14.55195 49.87917 49.88401 49.89065 49.90777 49.91850 49.93449 49.94414 49.95538 49.97111 66.82263 66.83577 66.83994 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.007766 -0.428249 -0.426425 -0.448833 -0.920487 0.587802 0.581100 0.380127 0.341441 0.304008 -0.764957 0.445472 -0.739063 0.387027 0.329736 0.357040 -0.755328 0.398744 -0.724842 0.349381 -0.596299 0.305097 -0.918114 0.462261 0.494516 -0.758674 0.413758 0.325369 -0.688591 0.382390 0.316825 -0.00000 4.2213 4.1019 0.8464 5.9465 -103.6288 -55.4262 -87.4450 -14.4302 3.8863 11.3431 -21.4621 26.7405 -5.2783 -14.4302 3.8863 11.3431 2.8491 -27.7427 31.7433 30.6775 43.2474 2.8127 -6.2415 39.8460 -22.9907 4.1501 -2710.4595 -1431.7195 -837.9838 -194.6663 -31.2327 -97.4023 79.0079 53.6729 96.1854 -414.8411 -506.7179 -335.7463 -22.4029 -26.2913 31.1207 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-116 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF244 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0392563 RMSD=1.345e-09 Dipole=-2.0829601,0.7404996,0.76576 Quadrupole=-0.3170082,0.2765705,0.0404377,20.0049842,-9.8062042,-5.545286 PG=C01 [X(B1F3H18O9)] 0 1.6628470721 -1.7131934779 -0.3397230071 0 2.5963665248 -2.2176758426 -1.2491578826 0 1.0134691999 -2.7371887217 0.3556431835 0 2.3208457475 -0.8523818802 0.5761109332 0 0.6231193817 -0.9594250378 -1.1051710063 0 -0.2582460726 -0.7874456038 -0.599744 0 0.9336715015 -0.1077626577 -1.5833975492 0 -0.9242059407 3.2300201338 -0.0366388762 0 1.3801765474 3.9189025744 -0.5381163169 0 -2.1708272976 -3.6705545077 -0.2361079338 0 1.3316388593 1.1659728992 -2.3357576087 0 1.2114064594 1.9257901222 -1.714767184 0 -1.2117754886 1.1360730236 2.2293195319 0 -1.3894845567 0.4041545224 1.5962257811 0 2.275256359 1.1434913182 -2.5413711802 0 -1.5941762164 0.8687544803 3.0739923336 0 0.8627410799 3.1048669251 -0.4982549732 0 1.1585111492 2.6274717884 0.318203669 0 -1.8308048302 3.1256795518 0.3172693742 0 -1.707452429 2.5441296308 1.0925345109 0 -2.4823759203 -3.1474778201 0.5145012109 0 -1.9749807704 -3.4797527123 1.2671053454 0 -1.5610156184 -0.5971746038 0.1385919183 0 -2.1704831708 -0.0491205975 -0.414462038 0 -1.9642832902 -1.4895197592 0.2509851083 0 -2.9815329518 1.218966622 -1.2949734551 0 -2.630009389 1.9699174065 -0.7594879897 0 -3.933220579 1.2159747687 -1.1345206305 0 1.4605714681 1.6137958092 1.683523762 0 0.5451205623 1.4241501052 1.9811407648 0 1.7766313586 0.773535237 1.3141980638 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6628,-1.7132,-.3397;2.5964,-2.2177,-1.2492;1.0135,-2.7372,.3556;2.3208,-.8524,.5761;.6231,-.9594,-1.1052;-.2582,-.7874,-.5997;.9337,-.1078,-1.5834;-.9242,3.23,-.0366;1.3802,3.9189,-.5381;-2.1708,-3.6706,-.2361;1.3316,1.166,-2.3358;1.2114,1.9258,-1.7148;-1.2118,1.1361,2.2293;-1.3895,.4042,1.5962;2.2753,1.1435,-2.5414;-1.5942,.8688,3.074;.8627,3.1049,-.4983;1.1585,2.6275,.3182;-1.8308,3.1257,.3173;-1.7075,2.5441,1.0925;-2.4824,-3.1475,.5145;-1.975,-3.4798,1.2671;-1.561,-.5972,.1386;-2.1705,-.0491,-.4145;-1.9643,-1.4895,.251;-2.9815,1.219,-1.295;-2.63,1.9699,-.7595;-3.9332,1.216,-1.1345;1.4606,1.6138,1.6835;.5451,1.4242,1.9811;1.7766,.7735,1.3142; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF244 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1060.2113393621 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0317632422 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.397510 0.000000 1.397781 2.313189 0.000000 1.418700 2.295985 2.304417 0.000000 1.495029 2.344703 2.333837 2.391745 0.000000 2.148306 3.258237 2.516252 2.835237 1.030455 0.000000 2.157738 2.707029 3.268047 2.672487 1.024925 1.688257 0.000000 5.587492 6.598638 6.286179 5.250888 4.592105 4.111036 4.121282 0.000000 5.642674 6.296213 6.725833 4.989140 4.969182 4.983768 4.184019 2.456871 0.000000 4.305701 5.085594 3.370621 5.364413 3.988939 3.478867 4.913918 7.015111 8.384551 0.000000 3.519013 3.772176 4.751793 3.678487 2.556102 3.058974 1.531935 3.825581 3.288235 6.329913 0.000000 3.916216 4.393543 5.105796 3.767920 3.007018 3.280976 2.056631 3.012967 2.320665 6.704104 0.988639 0.000000 4.793929 6.152185 4.844020 4.377952 4.344741 3.551442 4.548283 3.098690 4.703303 5.486509 5.225876 4.695879 0.000000 4.189008 5.554927 4.145029 4.047971 3.634208 2.742607 3.971035 3.296703 4.957811 4.535548 4.842042 4.476906 0.983917 0.000000 3.658271 3.615297 5.004446 3.701930 3.035537 3.730559 2.069589 4.567696 3.537952 6.946721 0.966021 1.557897 5.909225 5.576437 0.000000 5.378486 6.765821 5.214601 4.952688 5.071888 4.245474 5.388402 3.962381 5.585473 5.647532 6.157445 5.649853 0.964967 1.562545 6.824976 0.000000 4.886615 5.647900 5.906054 4.352028 4.116338 4.051791 3.391689 1.849847 0.965392 7.428162 2.712119 1.729651 3.952143 4.093069 3.164888 4.878278 0.000000 4.419117 5.291456 5.366751 3.677896 3.895955 3.809395 3.338884 2.196973 1.565316 7.145410 3.034710 2.151308 3.390412 3.615074 3.409763 4.273727 0.990954 0.000000 6.004326 7.113718 6.516486 5.755708 4.973244 4.315832 4.659400 0.978805 3.416327 6.827198 4.569470 3.850189 2.828015 3.039275 5.381509 3.570606 2.814374 3.030548 0.000000 5.615610 6.832362 5.986547 5.294353 4.747249 4.007917 4.600943 1.535888 3.752662 6.371994 4.784201 4.096709 1.876326 2.221329 5.570371 2.597285 3.074237 2.969896 0.976961 0.000000 4.468752 5.456065 3.523423 5.323739 4.129772 3.429001 5.030947 6.588181 8.121641 0.966481 6.424682 6.659708 4.785795 3.870224 7.098298 4.844586 7.162911 6.829688 6.309988 5.773130 0.000000 4.351600 5.368578 3.211386 5.082782 4.327802 3.698760 5.287338 6.915557 8.322019 1.527878 6.745155 6.947267 4.776420 3.941556 7.344617 4.724338 7.384198 6.929457 6.674931 6.032347 0.966576 0.000000 3.444935 4.672869 3.354809 3.914767 2.539413 1.509487 3.070543 3.883768 5.431712 3.155619 4.195062 4.181700 2.738112 1.776733 4.992905 3.281253 4.470490 4.222136 3.736891 3.286220 2.737564 3.123166 0.000000 4.179611 5.303037 4.237490 4.668886 3.018269 2.058180 3.317473 3.528275 5.326132 3.625823 4.175247 4.126529 3.051784 2.204151 5.070569 3.652936 4.376655 4.333953 3.275694 3.034861 3.249626 3.825588 0.988778 0.000000 3.681717 4.855941 3.230270 4.344420 2.968975 2.031554 3.697615 4.841337 6.407739 2.244289 4.960442 5.060981 3.372508 2.392920 5.718715 3.697000 5.446266 5.167783 4.617605 4.128498 1.756897 2.234646 0.985666 1.600028 0.000000 5.574974 6.551761 5.859671 5.992217 4.216033 3.453306 4.143938 3.140117 5.185267 5.068122 4.437284 4.272770 3.944560 3.399643 5.403058 4.597311 4.355436 4.661136 2.749374 3.013226 4.752809 5.445673 2.715023 1.743889 3.280348 0.000000 5.671871 6.714962 6.056014 5.853218 4.391286 3.640581 4.206590 2.240566 4.464207 5.683282 4.338849 3.958659 3.411694 3.088673 5.283911 4.120811 3.681801 3.993330 1.770288 2.147282 5.275659 5.851072 2.922201 2.099219 3.664963 0.987036 0.000000 6.366137 7.378252 6.505216 6.805711 5.049105 4.219611 5.063636 3.783635 5.991136 5.271750 5.400390 5.225678 4.327594 3.819244 6.366292 4.827346 5.193650 5.479823 3.189799 3.417282 4.885073 5.626044 3.245872 2.286087 3.621607 0.965124 1.551592 0.000000 3.899141 4.956897 4.571021 2.836982 3.885822 3.732775 3.730169 3.355340 3.202447 6.693011 4.046207 3.421667 2.769034 3.097365 4.328352 3.438019 2.709401 1.727101 3.871124 3.354276 6.291516 6.157975 4.050332 4.511252 4.838633 5.362800 4.777864 6.098576 0.000000 4.059390 5.282550 4.492030 3.210904 3.900363 3.492495 3.899187 3.080831 3.642494 6.184544 4.395552 3.788841 1.797572 2.220641 4.850284 2.465640 3.012158 2.142333 3.362840 2.667969 5.675962 5.559588 3.452036 3.909468 4.216636 4.817915 4.229700 5.459508 0.981118 0.000000 2.988682 4.023693 3.718390 1.866695 3.191722 3.200088 3.143776 3.892763 3.671727 6.142948 3.697865 3.289651 3.146340 3.200042 3.905241 3.803720 3.091163 2.193435 4.420412 3.914458 5.844057 5.671620 3.794836 4.386883 4.499587 5.444843 5.014976 6.228514 0.970738 1.544257 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3176,-.6678,.0283;-3.2626,-1.4176,-.6772;-2.877,.4955,.5646;-1.7726,-1.4631,1.0691;-1.243,-.2524,-.9244;-.6507,.529,-.6076;-.6659,-1.0018,-1.3193;3.2671,-.6279,-.1458;2.7989,-3.0397,-.1583;-2.3209,3.58,-.6754;.224,-2.0717,-1.9598;1.0054,-2.1994,-1.3677;1.7247,1.0044,1.9893;1.1014,1.376,1.3249;-.2384,-2.9198,-1.9687;1.73,1.6168,2.735;2.312,-2.2096,-.2344;1.8225,-2.0955,.6197;3.6124,.2739,.0144;3.1047,.5778,.7917;-1.6529,3.7512,.0018;-2.1141,3.603,.8382;.1671,1.7118,-.1486;.8828,1.8871,-.808;-.4348,2.4921,-.1312;2.3018,1.8466,-1.8208;2.8555,1.297,-1.2162;2.7415,2.705,-1.858;.8994,-1.6388,2.0061;1.1683,-.7007,2.1084;-.0207,-1.5974,1.6993; 0.4910615 0.3668341 0.2879794 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.42D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.03925629884 -1013.03925630 1 1.009733921946e+03 -4.521766350401e+03 1.438799674888e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7546 159.88 0.0121 0.000 61 62 0.66345 61 64 0.17963 -1012.75427981 2 Singlet-A 7.8274 158.40 0.0289 0.000 60 62 0.66822 60 63 -0.13698 60 65 0.10573 3 Singlet-A 7.9074 156.79 0.0478 0.000 55 63 0.10846 56 62 -0.12268 59 62 0.64275 59 64 0.13563 4 Singlet-A 7.9967 155.04 0.0972 0.000 57 62 0.57183 57 64 0.15256 58 62 -0.32571 5 Singlet-A 8.0217 154.56 0.0788 0.000 55 63 -0.10206 56 62 0.12575 57 62 0.30931 58 62 0.54191 58 63 -0.18158 6 Singlet-A 8.0693 153.65 0.0482 0.000 55 62 0.42492 55 63 0.19744 56 62 -0.39548 56 63 -0.12214 58 62 0.13916 58 63 -0.10442 59 62 -0.16000 7 Singlet-A 8.1203 152.68 0.0616 0.000 54 63 0.14367 55 62 0.42092 56 62 0.50538 56 63 -0.11741 8 Singlet-A 8.2616 150.07 0.0658 0.000 54 62 0.64498 55 63 0.17305 56 63 0.12214 9 Singlet-A 8.4866 146.09 0.0014 0.000 61 62 0.15462 61 63 0.63903 61 64 -0.20205 61 67 -0.10753 10 Singlet-A 8.5702 144.67 0.0154 0.000 60 62 0.15395 60 63 0.67552 11 Singlet-A 8.6046 144.09 0.0230 0.000 61 62 -0.16036 61 63 0.23441 61 64 0.58505 61 66 0.19454 12 Singlet-A 8.6649 143.09 0.0036 0.000 55 62 -0.16919 56 63 -0.11040 57 63 0.11081 59 63 0.62753 59 64 -0.13368 13 Singlet-A 8.7125 142.31 0.0223 0.000 56 63 0.14648 57 63 0.10283 58 62 0.20349 58 63 0.57704 14 Singlet-A 8.7446 141.78 0.0367 0.000 59 62 -0.16598 59 64 0.44333 59 65 -0.10629 59 66 0.21707 60 64 0.32657 61 64 -0.13223 61 65 -0.10201 15 Singlet-A 8.7533 141.64 0.0035 0.000 57 64 0.11071 59 64 -0.25117 59 66 -0.10238 60 64 0.57755 60 65 0.11956 16 Singlet-A 8.7759 141.28 0.0061 0.000 54 62 0.10585 55 63 -0.13302 56 63 -0.11687 57 63 0.62450 59 63 -0.14284 17 Singlet-A 8.8067 140.78 0.0071 0.000 53 62 -0.26118 54 62 -0.18073 55 63 0.44389 56 62 0.14045 56 63 0.21618 57 63 0.18297 58 63 -0.19881 58 64 0.11916 18 Singlet-A 8.8348 140.34 0.0030 0.000 55 62 0.23164 55 63 -0.24884 56 63 0.53209 59 63 0.20016 19 Singlet-A 8.8542 140.03 0.0496 0.000 57 62 -0.17833 57 64 0.46808 57 65 0.14623 57 68 0.12978 58 64 -0.19122 59 64 0.18341 60 64 -0.10401 61 65 0.26087 20 Singlet-A 8.9311 138.82 0.0029 0.000 54 63 -0.12350 57 64 -0.20606 58 64 0.22736 60 65 -0.14926 61 65 0.55990 PT7030.700S Fri Sep 30 01:35:33 2022 -24.65150 -24.64773 -24.64655 -19.16310 -19.14090 -19.13575 -19.13151 -19.13146 -19.13098 -19.12416 -19.12054 -19.11594 -6.86892 -1.20627 -1.16245 -1.16123 -1.06349 -1.03277 -1.02964 -1.02512 -1.01645 -1.01441 -1.00843 -1.00387 -0.99502 -0.59357 -0.58450 -0.55278 -0.54773 -0.54437 -0.54157 -0.53955 -0.53636 -0.52846 -0.52209 -0.52155 -0.50889 -0.49925 -0.44312 -0.43790 -0.42879 -0.42336 -0.42034 -0.41409 -0.40686 -0.40353 -0.39980 -0.39801 -0.39142 -0.38711 -0.37713 -0.37393 -0.36397 -0.34037 -0.33633 -0.33379 -0.32886 -0.32880 -0.32444 -0.32229 -0.31685 -0.00568 0.01517 0.02231 0.03145 0.04973 0.05895 0.06310 0.07993 0.08539 0.09873 0.10991 0.11559 0.12011 0.12107 0.12438 0.13503 0.14248 0.14479 0.15516 0.15564 0.16547 0.17214 0.17597 0.17925 0.18576 0.19288 0.19355 0.19602 0.20739 0.20748 0.21172 0.21730 0.22208 0.23003 0.23414 0.24014 0.24544 0.24953 0.25205 0.25744 0.26416 0.26770 0.26979 0.27333 0.27792 0.28394 0.28708 0.29129 0.29490 0.29904 0.30206 0.30541 0.30915 0.31195 0.31935 0.32920 0.33404 0.33924 0.34820 0.35917 0.37141 0.38120 0.39179 0.39497 0.41601 0.43750 0.44574 0.46379 0.47384 0.48424 0.49505 0.50078 0.50716 0.51597 0.52369 0.52860 0.53053 0.53476 0.55155 0.56563 0.56640 0.57462 0.58486 0.59968 0.60682 0.61030 0.62577 0.63869 0.64486 0.64708 0.67164 0.68180 0.69363 0.70671 0.72181 0.77890 0.92186 0.94637 0.94919 0.96190 0.96276 0.98147 0.98471 0.98942 1.00115 1.00335 1.02504 1.03639 1.03904 1.05020 1.05382 1.05777 1.06852 1.07837 1.09040 1.09427 1.10812 1.11207 1.11922 1.13491 1.13728 1.14491 1.15013 1.18608 1.19784 1.23014 1.24324 1.24981 1.27500 1.28534 1.29307 1.29975 1.30201 1.30533 1.32503 1.32750 1.33358 1.33840 1.35087 1.35949 1.37221 1.37368 1.38702 1.39397 1.40129 1.41318 1.41933 1.42682 1.43229 1.43828 1.45363 1.45517 1.46391 1.47393 1.48138 1.48755 1.49494 1.50254 1.52664 1.53127 1.55516 1.57296 1.59140 1.61508 1.61834 1.63008 1.63233 1.63908 1.65313 1.67139 1.68664 1.69472 1.72470 1.74407 1.75450 1.77370 1.79861 1.80788 1.83983 1.87045 1.93491 1.96622 1.97424 2.00084 2.01713 2.03271 2.03471 2.04947 2.05455 2.08030 2.08334 2.20968 2.23003 2.26810 2.27433 2.27994 2.30159 2.32302 2.33633 2.35548 2.36706 2.37977 2.40643 2.44352 2.45322 2.47676 2.54473 2.57244 2.59044 2.60200 2.62622 2.63558 2.68947 2.71130 2.71876 2.74835 2.75853 2.78332 2.80603 2.82277 2.84659 2.85968 2.86823 2.90302 3.07411 3.07544 3.08536 3.08922 3.10280 3.11115 3.11257 3.12224 3.13014 3.13997 3.14922 3.16836 3.17569 3.19052 3.19394 3.20885 3.21465 3.26270 3.28844 3.29446 3.30585 3.31491 3.31645 3.33437 3.35147 3.38719 3.47136 3.63862 3.67706 3.69168 3.70558 3.72310 3.72970 3.74401 3.75539 3.77256 3.79747 3.80269 3.80442 3.81608 3.83239 3.83384 3.87139 3.88577 3.89487 3.92085 3.92475 3.93165 3.93651 3.94863 3.95327 3.96218 3.97022 3.98208 4.08693 4.23906 4.25563 4.39415 4.63999 4.65210 4.98590 4.99213 5.00854 5.02309 5.03707 5.05076 5.05568 5.09009 5.13327 5.36340 5.38685 5.39472 5.42958 5.44083 5.44934 5.47241 5.50809 5.55481 5.58865 5.64963 5.65917 5.67735 5.68203 5.70105 5.72747 5.73980 5.79616 6.30436 6.31803 6.33751 6.39758 6.40141 6.42883 6.44104 6.59563 6.64538 14.55195 49.87917 49.88401 49.89065 49.90777 49.91850 49.93449 49.94414 49.95538 49.97111 66.82263 66.83577 66.83994 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.007766 -0.428249 -0.426425 -0.448833 -0.920487 0.587802 0.581100 0.380127 0.341441 0.304008 -0.764957 0.445472 -0.739063 0.387027 0.329736 0.357040 -0.755328 0.398744 -0.724842 0.349381 -0.596299 0.305097 -0.918114 0.462261 0.494516 -0.758674 0.413758 0.325369 -0.688591 0.382390 0.316825 -0.00000 4.2213 4.1019 0.8464 5.9465 -103.6288 -55.4262 -87.4450 -14.4302 3.8863 11.3431 -21.4621 26.7405 -5.2783 -14.4302 3.8863 11.3431 2.8491 -27.7427 31.7433 30.6775 43.2474 2.8127 -6.2415 39.8460 -22.9907 4.1501 -2710.4595 -1431.7195 -837.9838 -194.6663 -31.2327 -97.4023 79.0079 53.6729 96.1854 -414.8411 -506.7179 -335.7463 -22.4029 -26.2913 31.1207 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-116 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF244 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0392563 RMSD=1.345e-09 PG=C01 [X(B1F3H18O9)] 0 1.6628470721 -1.7131934779 -0.3397230071 0 2.5963665248 -2.2176758426 -1.2491578826 0 1.0134691999 -2.7371887217 0.3556431835 0 2.3208457475 -0.8523818802 0.5761109332 0 0.6231193817 -0.9594250378 -1.1051710063 0 -0.2582460726 -0.7874456038 -0.599744 0 0.9336715015 -0.1077626577 -1.5833975492 0 -0.9242059407 3.2300201338 -0.0366388762 0 1.3801765474 3.9189025744 -0.5381163169 0 -2.1708272976 -3.6705545077 -0.2361079338 0 1.3316388593 1.1659728992 -2.3357576087 0 1.2114064594 1.9257901222 -1.714767184 0 -1.2117754886 1.1360730236 2.2293195319 0 -1.3894845567 0.4041545224 1.5962257811 0 2.275256359 1.1434913182 -2.5413711802 0 -1.5941762164 0.8687544803 3.0739923336 0 0.8627410799 3.1048669251 -0.4982549732 0 1.1585111492 2.6274717884 0.318203669 0 -1.8308048302 3.1256795518 0.3172693742 0 -1.707452429 2.5441296308 1.0925345109 0 -2.4823759203 -3.1474778201 0.5145012109 0 -1.9749807704 -3.4797527123 1.2671053454 0 -1.5610156184 -0.5971746038 0.1385919183 0 -2.1704831708 -0.0491205975 -0.414462038 0 -1.9642832902 -1.4895197592 0.2509851083 0 -2.9815329518 1.218966622 -1.2949734551 0 -2.630009389 1.9699174065 -0.7594879897 0 -3.933220579 1.2159747687 -1.1345206305 0 1.4605714681 1.6137958092 1.683523762 0 0.5451205623 1.4241501052 1.9811407648 0 1.7766313586 0.773535237 1.3141980638 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6628,-1.7132,-.3397;2.5964,-2.2177,-1.2492;1.0135,-2.7372,.3556;2.3208,-.8524,.5761;.6231,-.9594,-1.1052;-.2582,-.7874,-.5997;.9337,-.1078,-1.5834;-.9242,3.23,-.0366;1.3802,3.9189,-.5381;-2.1708,-3.6706,-.2361;1.3316,1.166,-2.3358;1.2114,1.9258,-1.7148;-1.2118,1.1361,2.2293;-1.3895,.4042,1.5962;2.2753,1.1435,-2.5414;-1.5942,.8688,3.074;.8627,3.1049,-.4983;1.1585,2.6275,.3182;-1.8308,3.1257,.3173;-1.7075,2.5441,1.0925;-2.4824,-3.1475,.5145;-1.975,-3.4798,1.2671;-1.561,-.5972,.1386;-2.1705,-.0491,-.4145;-1.9643,-1.4895,.251;-2.9815,1.219,-1.295;-2.63,1.9699,-.7595;-3.9332,1.216,-1.1345;1.4606,1.6138,1.6835;.5451,1.4242,1.9811;1.7766,.7735,1.3142; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF244 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1060.2113393621 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0317632422 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.397510 0.000000 1.397781 2.313189 0.000000 1.418700 2.295985 2.304417 0.000000 1.495029 2.344703 2.333837 2.391745 0.000000 2.148306 3.258237 2.516252 2.835237 1.030455 0.000000 2.157738 2.707029 3.268047 2.672487 1.024925 1.688257 0.000000 5.587492 6.598638 6.286179 5.250888 4.592105 4.111036 4.121282 0.000000 5.642674 6.296213 6.725833 4.989140 4.969182 4.983768 4.184019 2.456871 0.000000 4.305701 5.085594 3.370621 5.364413 3.988939 3.478867 4.913918 7.015111 8.384551 0.000000 3.519013 3.772176 4.751793 3.678487 2.556102 3.058974 1.531935 3.825581 3.288235 6.329913 0.000000 3.916216 4.393543 5.105796 3.767920 3.007018 3.280976 2.056631 3.012967 2.320665 6.704104 0.988639 0.000000 4.793929 6.152185 4.844020 4.377952 4.344741 3.551442 4.548283 3.098690 4.703303 5.486509 5.225876 4.695879 0.000000 4.189008 5.554927 4.145029 4.047971 3.634208 2.742607 3.971035 3.296703 4.957811 4.535548 4.842042 4.476906 0.983917 0.000000 3.658271 3.615297 5.004446 3.701930 3.035537 3.730559 2.069589 4.567696 3.537952 6.946721 0.966021 1.557897 5.909225 5.576437 0.000000 5.378486 6.765821 5.214601 4.952688 5.071888 4.245474 5.388402 3.962381 5.585473 5.647532 6.157445 5.649853 0.964967 1.562545 6.824976 0.000000 4.886615 5.647900 5.906054 4.352028 4.116338 4.051791 3.391689 1.849847 0.965392 7.428162 2.712119 1.729651 3.952143 4.093069 3.164888 4.878278 0.000000 4.419117 5.291456 5.366751 3.677896 3.895955 3.809395 3.338884 2.196973 1.565316 7.145410 3.034710 2.151308 3.390412 3.615074 3.409763 4.273727 0.990954 0.000000 6.004326 7.113718 6.516486 5.755708 4.973244 4.315832 4.659400 0.978805 3.416327 6.827198 4.569470 3.850189 2.828015 3.039275 5.381509 3.570606 2.814374 3.030548 0.000000 5.615610 6.832362 5.986547 5.294353 4.747249 4.007917 4.600943 1.535888 3.752662 6.371994 4.784201 4.096709 1.876326 2.221329 5.570371 2.597285 3.074237 2.969896 0.976961 0.000000 4.468752 5.456065 3.523423 5.323739 4.129772 3.429001 5.030947 6.588181 8.121641 0.966481 6.424682 6.659708 4.785795 3.870224 7.098298 4.844586 7.162911 6.829688 6.309988 5.773130 0.000000 4.351600 5.368578 3.211386 5.082782 4.327802 3.698760 5.287338 6.915557 8.322019 1.527878 6.745155 6.947267 4.776420 3.941556 7.344617 4.724338 7.384198 6.929457 6.674931 6.032347 0.966576 0.000000 3.444935 4.672869 3.354809 3.914767 2.539413 1.509487 3.070543 3.883768 5.431712 3.155619 4.195062 4.181700 2.738112 1.776733 4.992905 3.281253 4.470490 4.222136 3.736891 3.286220 2.737564 3.123166 0.000000 4.179611 5.303037 4.237490 4.668886 3.018269 2.058180 3.317473 3.528275 5.326132 3.625823 4.175247 4.126529 3.051784 2.204151 5.070569 3.652936 4.376655 4.333953 3.275694 3.034861 3.249626 3.825588 0.988778 0.000000 3.681717 4.855941 3.230270 4.344420 2.968975 2.031554 3.697615 4.841337 6.407739 2.244289 4.960442 5.060981 3.372508 2.392920 5.718715 3.697000 5.446266 5.167783 4.617605 4.128498 1.756897 2.234646 0.985666 1.600028 0.000000 5.574974 6.551761 5.859671 5.992217 4.216033 3.453306 4.143938 3.140117 5.185267 5.068122 4.437284 4.272770 3.944560 3.399643 5.403058 4.597311 4.355436 4.661136 2.749374 3.013226 4.752809 5.445673 2.715023 1.743889 3.280348 0.000000 5.671871 6.714962 6.056014 5.853218 4.391286 3.640581 4.206590 2.240566 4.464207 5.683282 4.338849 3.958659 3.411694 3.088673 5.283911 4.120811 3.681801 3.993330 1.770288 2.147282 5.275659 5.851072 2.922201 2.099219 3.664963 0.987036 0.000000 6.366137 7.378252 6.505216 6.805711 5.049105 4.219611 5.063636 3.783635 5.991136 5.271750 5.400390 5.225678 4.327594 3.819244 6.366292 4.827346 5.193650 5.479823 3.189799 3.417282 4.885073 5.626044 3.245872 2.286087 3.621607 0.965124 1.551592 0.000000 3.899141 4.956897 4.571021 2.836982 3.885822 3.732775 3.730169 3.355340 3.202447 6.693011 4.046207 3.421667 2.769034 3.097365 4.328352 3.438019 2.709401 1.727101 3.871124 3.354276 6.291516 6.157975 4.050332 4.511252 4.838633 5.362800 4.777864 6.098576 0.000000 4.059390 5.282550 4.492030 3.210904 3.900363 3.492495 3.899187 3.080831 3.642494 6.184544 4.395552 3.788841 1.797572 2.220641 4.850284 2.465640 3.012158 2.142333 3.362840 2.667969 5.675962 5.559588 3.452036 3.909468 4.216636 4.817915 4.229700 5.459508 0.981118 0.000000 2.988682 4.023693 3.718390 1.866695 3.191722 3.200088 3.143776 3.892763 3.671727 6.142948 3.697865 3.289651 3.146340 3.200042 3.905241 3.803720 3.091163 2.193435 4.420412 3.914458 5.844057 5.671620 3.794836 4.386883 4.499587 5.444843 5.014976 6.228514 0.970738 1.544257 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3176,-.6678,.0283;-3.2626,-1.4176,-.6772;-2.877,.4955,.5646;-1.7726,-1.4631,1.0691;-1.243,-.2524,-.9244;-.6507,.529,-.6076;-.6659,-1.0018,-1.3193;3.2671,-.6279,-.1458;2.7989,-3.0397,-.1583;-2.3209,3.58,-.6754;.224,-2.0717,-1.9598;1.0054,-2.1994,-1.3677;1.7247,1.0044,1.9893;1.1014,1.376,1.3249;-.2384,-2.9198,-1.9687;1.73,1.6168,2.735;2.312,-2.2096,-.2344;1.8225,-2.0955,.6197;3.6124,.2739,.0144;3.1047,.5778,.7917;-1.6529,3.7512,.0018;-2.1141,3.603,.8382;.1671,1.7118,-.1486;.8828,1.8871,-.808;-.4348,2.4921,-.1312;2.3018,1.8466,-1.8208;2.8555,1.297,-1.2162;2.7415,2.705,-1.858;.8994,-1.6388,2.0061;1.1683,-.7007,2.1084;-.0207,-1.5974,1.6993; 0.4910615 0.3668341 0.2879794 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 4.78D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 741 741 741 741 741 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04628040204 -1013.08547240051 -0.039191998473 -1013.08565008348 -0.000177682967 -1013.08581125044 -0.000161166957 -1013.08582175340 -0.000010502962 -1013.08582267121 -0.000000917809 -1013.08582270342 -0.000000032217 -1013.08582271401 -0.000000010582 -1013.08582271413 -0.000000000121 -1013.08582271 9 1.009604913502e+03 -4.522047352886e+03 1.439163119403e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2987.900S Fri Sep 30 01:42:06 2022 -24.64959 -24.64564 -24.64462 -19.16102 -19.14060 -19.13543 -19.13110 -19.13108 -19.13078 -19.12392 -19.12033 -19.11594 -6.85828 -1.20229 -1.15921 -1.15797 -1.06130 -1.03173 -1.02860 -1.02409 -1.01537 -1.01335 -1.00740 -1.00276 -0.99397 -0.59007 -0.58230 -0.55160 -0.54631 -0.54266 -0.54023 -0.53825 -0.53516 -0.52726 -0.52061 -0.52001 -0.50591 -0.49632 -0.44255 -0.43770 -0.42826 -0.42214 -0.41929 -0.41372 -0.40684 -0.40336 -0.39964 -0.39737 -0.39094 -0.38659 -0.37697 -0.37336 -0.36356 -0.34029 -0.33652 -0.33382 -0.32909 -0.32893 -0.32457 -0.32245 -0.31714 -0.00622 0.01472 0.02166 0.03052 0.04835 0.05714 0.06147 0.07839 0.08298 0.09698 0.10789 0.11279 0.11797 0.11888 0.12211 0.13278 0.13986 0.14299 0.15318 0.15365 0.16272 0.16984 0.17358 0.17547 0.18192 0.18942 0.19043 0.19207 0.20410 0.20488 0.20598 0.21401 0.21759 0.22744 0.22907 0.23597 0.23934 0.24124 0.24564 0.24724 0.25540 0.26170 0.26530 0.26839 0.27167 0.27774 0.28315 0.28576 0.28729 0.29024 0.29293 0.29769 0.30173 0.30356 0.30666 0.31257 0.32466 0.33096 0.33407 0.34942 0.36667 0.37275 0.37846 0.38787 0.38863 0.40762 0.42193 0.43064 0.44671 0.45278 0.45747 0.46374 0.47430 0.47780 0.48462 0.49479 0.50105 0.50486 0.50670 0.51396 0.52111 0.52649 0.53050 0.54369 0.54864 0.55255 0.56580 0.56936 0.57662 0.57990 0.59307 0.59533 0.60742 0.61334 0.61534 0.63491 0.63807 0.64308 0.64538 0.65900 0.66037 0.67906 0.68605 0.69340 0.69966 0.70659 0.72952 0.73504 0.74473 0.74857 0.75493 0.76693 0.78393 0.79629 0.79968 0.80567 0.81669 0.82220 0.83063 0.83860 0.84527 0.85639 0.85782 0.87175 0.87725 0.88137 0.89288 0.89778 0.90913 0.91648 0.92448 0.93965 0.94609 0.94687 0.95355 0.96322 0.97632 0.98067 0.98973 0.99214 0.99871 1.00424 1.00700 1.01534 1.02404 1.02796 1.03015 1.04273 1.04581 1.05074 1.05676 1.06386 1.07774 1.08208 1.08807 1.09657 1.10283 1.11538 1.11707 1.12446 1.12528 1.12898 1.13744 1.15508 1.16044 1.16420 1.17019 1.17425 1.19165 1.19444 1.19798 1.21588 1.21977 1.23083 1.23528 1.24090 1.25865 1.26021 1.26216 1.26278 1.27445 1.28653 1.29472 1.30932 1.31190 1.32402 1.32667 1.34022 1.34606 1.34749 1.35707 1.36689 1.37254 1.37617 1.38610 1.39217 1.39971 1.40418 1.40970 1.41881 1.41924 1.43381 1.43825 1.44947 1.46028 1.46609 1.47345 1.48063 1.49689 1.51239 1.51961 1.53241 1.54630 1.55819 1.56136 1.56710 1.57193 1.58105 1.58341 1.59496 1.60809 1.62484 1.62856 1.63265 1.64707 1.65249 1.66201 1.68679 1.69644 1.70300 1.71066 1.73607 1.73695 1.75421 1.76979 1.78585 1.79277 1.80915 1.82226 1.83809 1.85479 1.86728 1.90458 1.91870 1.94102 1.97578 1.99133 2.01776 2.03323 2.06011 2.08687 2.11954 2.12919 2.15811 2.18124 2.19240 2.21121 2.23397 2.24140 2.26950 2.29309 2.30846 2.31786 2.33191 2.35828 2.36913 2.38463 2.41024 2.54694 2.56925 2.60899 2.64471 2.68583 2.69796 2.71861 2.72551 2.74094 2.74292 2.77916 2.78967 2.80617 2.80935 2.81998 2.83289 2.83900 2.86823 2.88996 2.94671 2.96778 2.99700 3.01415 3.04891 3.08948 3.11019 3.12769 3.14503 3.16101 3.17711 3.18433 3.18920 3.20070 3.22000 3.23449 3.26101 3.27276 3.29601 3.30023 3.30928 3.31231 3.32484 3.33300 3.35559 3.36103 3.36705 3.37838 3.39029 3.40115 3.41653 3.43584 3.43950 3.45069 3.45185 3.46614 3.47317 3.48988 3.49182 3.50920 3.51595 3.53472 3.54609 3.54806 3.56155 3.57195 3.58595 3.61142 3.61601 3.63286 3.64339 3.66409 3.68948 3.70279 3.79092 3.80971 3.82029 3.84627 3.85310 3.90652 3.96326 3.98287 4.00945 4.03453 4.03618 4.04592 4.07386 4.08426 4.09827 4.10718 4.12882 4.16347 4.17033 4.18129 4.19254 4.21157 4.22020 4.23093 4.23732 4.25013 4.27625 4.27967 4.32724 4.34288 4.35437 4.36069 4.37200 4.44532 4.48849 4.51186 4.56934 4.62383 4.63893 4.64284 4.64888 4.65177 4.66048 4.66237 4.66457 4.68875 4.70660 4.72511 4.72944 4.74107 4.75913 4.76816 4.77383 4.78182 4.79581 4.81202 4.82885 4.84821 4.86360 4.87573 4.88316 4.89410 4.90175 4.91976 4.93169 4.95620 4.96593 4.98686 5.00732 5.03259 5.04058 5.04414 5.05243 5.05901 5.08518 5.11338 5.11774 5.13530 5.15224 5.15594 5.18603 5.19111 5.20849 5.21491 5.22126 5.22962 5.24016 5.25883 5.27378 5.28820 5.29039 5.29722 5.30293 5.30794 5.32074 5.33765 5.35544 5.36859 5.37553 5.38448 5.39003 5.39861 5.40199 5.42074 5.42334 5.43369 5.43932 5.44438 5.45339 5.45756 5.46915 5.50259 5.50620 5.51960 5.54433 5.56111 5.57567 5.58463 5.58510 5.58936 5.59441 5.60154 5.61789 5.62382 5.63799 5.66667 5.67870 5.70384 5.71194 5.71548 5.72964 5.73406 5.73410 5.76979 5.78167 5.80170 5.80422 5.83886 5.85571 5.86991 5.91414 5.92063 5.93423 5.94268 5.99481 6.08878 6.36184 6.38720 6.45315 6.49139 6.51650 6.57647 6.64252 6.64682 6.64874 6.65198 6.67289 6.69888 6.73037 6.74553 6.74981 6.77349 6.86964 6.90072 6.91298 6.93057 6.94174 6.94807 6.96421 6.97982 6.98241 6.98893 6.99891 7.00519 7.00897 7.02250 7.03645 7.04002 7.05971 7.08561 7.09779 7.13037 7.16155 7.17955 7.19639 7.21873 7.35471 7.36255 7.39574 7.43170 7.43940 7.65584 8.02791 8.03843 14.36522 14.36791 14.37581 14.38467 14.38612 14.38920 14.39292 14.40072 14.40664 14.41406 14.41710 14.42178 14.42368 14.43116 14.43987 14.44842 14.45323 14.46619 14.46984 14.48280 14.48879 14.49685 14.50540 14.51456 14.52224 14.53989 14.60143 14.65254 14.67269 14.67591 14.68218 14.68521 14.69986 14.70419 14.73147 14.79417 14.94046 15.02432 15.04703 15.04783 15.06265 15.06818 15.06949 15.08534 15.09029 15.98489 19.32347 19.33524 19.35928 19.36233 19.37166 19.37447 19.38966 19.39778 19.44699 19.45052 19.47962 19.54497 19.57140 19.60792 19.63418 49.99053 50.02262 50.02824 50.03203 50.03869 50.07117 50.08116 50.10602 50.11488 66.98079 67.06712 67.07375 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.292167 -0.455415 -0.436685 -0.535873 -1.231353 0.718746 0.695334 0.419966 0.300705 0.276980 -0.826006 0.513318 -0.746110 0.451915 0.298419 0.317374 -0.801439 0.486955 -0.800123 0.365988 -0.571408 0.280383 -1.018189 0.503491 0.541181 -0.818960 0.497658 0.295088 -0.775292 0.416638 0.344546 -0.00000 4.3710 4.0774 0.6803 6.0161 -102.7024 -55.0875 -86.2837 -14.2634 3.8263 11.0040 -21.3445 26.2704 -4.9258 -14.2634 3.8263 11.0040 6.4057 -25.3146 30.3900 30.3481 41.5515 2.6508 -5.2884 38.7680 -22.4601 4.1624 -2684.3449 -1418.0394 -827.7940 -189.6269 -31.1690 -95.8171 74.9095 53.7582 93.5582 -418.3035 -503.3446 -332.7021 -21.5816 -25.3645 30.5139 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-116 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF244 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0858227 RMSD=9.677e-09 Dipole=-2.1144795,0.7965113,0.7049327 Quadrupole=-0.3575114,0.1730697,0.1844418,19.7795116,-9.4960848,-5.4163994 PG=C01 [X(B1F3H18O9)] 0 1.6628470721 -1.7131934779 -0.3397230071 0 2.5963665248 -2.2176758426 -1.2491578826 0 1.0134691999 -2.7371887217 0.3556431835 0 2.3208457475 -0.8523818802 0.5761109332 0 0.6231193817 -0.9594250378 -1.1051710063 0 -0.2582460726 -0.7874456038 -0.599744 0 0.9336715015 -0.1077626577 -1.5833975492 0 -0.9242059407 3.2300201338 -0.0366388762 0 1.3801765474 3.9189025744 -0.5381163169 0 -2.1708272976 -3.6705545077 -0.2361079338 0 1.3316388593 1.1659728992 -2.3357576087 0 1.2114064594 1.9257901222 -1.714767184 0 -1.2117754886 1.1360730236 2.2293195319 0 -1.3894845567 0.4041545224 1.5962257811 0 2.275256359 1.1434913182 -2.5413711802 0 -1.5941762164 0.8687544803 3.0739923336 0 0.8627410799 3.1048669251 -0.4982549732 0 1.1585111492 2.6274717884 0.318203669 0 -1.8308048302 3.1256795518 0.3172693742 0 -1.707452429 2.5441296308 1.0925345109 0 -2.4823759203 -3.1474778201 0.5145012109 0 -1.9749807704 -3.4797527123 1.2671053454 0 -1.5610156184 -0.5971746038 0.1385919183 0 -2.1704831708 -0.0491205975 -0.414462038 0 -1.9642832902 -1.4895197592 0.2509851083 0 -2.9815329518 1.218966622 -1.2949734551 0 -2.630009389 1.9699174065 -0.7594879897 0 -3.933220579 1.2159747687 -1.1345206305 0 1.4605714681 1.6137958092 1.683523762 0 0.5451205623 1.4241501052 1.9811407648 0 1.7766313586 0.773535237 1.3141980638