Gaussian 16 GINC-CIBELES2-059 LAMSABHI Optimization 9-agua-BF3/ CONF39 water EM64L-G16RevC.01 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7819,-1.5094,1.2374;.8489,-2.8871,.9912;-.5373,-1.0702,1.0462;1.1391,-1.2849,2.5863;2.5633,-1.0388,.386;-1.9802,.7881,1.0934;-1.2117,-2.5681,-1.0769;-1.2247,2.2389,-.0788;1.7368,-1.0474,-2.8489;-2.6224,.8607,-.3029;1.2755,-.7401,-1.3981;-.4611,-1.8267,-2.1849;1.4292,2.0146,1.6144;1.6871,1.0163,.4707;1.0516,.7767,3.2818;1.9167,1.93,3.7628;-1.3935,1.0558,-2.6446;.1123,.7697,-2.7135;.4365,2.3989,-.0406;-.4202,2.2566,-1.4878;-3.5989,-.1037,-2.221;-2.2803,-.8486,-1.8509;1.6425,-.7597,.3285;-2.4019,1.4072,.4867;.9824,-.7425,-2.3348;-1.314,-2.2611,-1.9829;1.6159,1.9792,.6477;1.0898,1.7404,3.3085;-.5358,1.5023,-2.7889;-.439,2.6898,-.5511;-2.732,.0298,-1.825; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6124602/Gau-25656.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6124602/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/CONF #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 9-agua-BF3/ CONF39 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 5 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 23 24 26 24 30 25 24 31 23 25 25 26 27 28 23 27 28 28 29 31 25 29 27 30 29 30 31 26 31 1.4011 1.4034 1.4134 1.4591 0.9638 0.9639 0.962 1.5483 1.0216 0.9625 0.9852 1.7376 1.7652 0.9815 1.8115 0.9783 0.9852 1.7494 1.7822 0.9817 0.9648 0.9624 0.9777 1.8751 1.7853 0.981 1.4286 1.0544 1.5084 1.0322 0.9624 1.7165 0.988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 29 1 1 1 5 5 11 6 6 8 9 9 9 11 11 12 7 7 12 13 13 14 13 13 15 17 17 18 8 8 19 10 10 10 17 17 21 1 1 1 1 1 1 17 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 31 5 11 14 11 14 14 8 10 10 11 12 18 12 18 18 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 109.197 108.1654 111.5666 108.5335 107.984 111.3344 160.163 112.1766 119.494 118.495 105.0818 105.069 94.1405 104.018 104.2477 100.1023 106.0511 118.6331 122.4773 99.2373 110.2346 97.8259 104.0923 104.4813 98.1245 103.0566 107.8086 105.1387 97.9008 105.0434 104.1161 103.1254 99.6845 104.8583 107.0365 104.3785 107.9708 94.3695 118.9203 114.7862 122.6237 98.5484 106.1221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 24 24 23 25 27 23 25 27 29 26 24 24 23 25 27 23 25 27 29 26 8 10 11 12 13 14 18 19 20 22 8 10 11 12 13 14 18 19 20 22 30 31 25 26 28 27 29 30 30 31 30 31 25 26 28 27 29 30 30 31 1 1 7 1 1 6 6 3 1 3 1 1 7 1 1 6 6 3 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.7353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.7251 175.2069 173.9347 169.0615 173.48 168.299 179.0041 176.2477 179.5958 172.7421 190.6648 177.4268 169.2583 178.2121 175.222 187.5503 180.4049 186.6595 171.983 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2 2 2 3 3 3 4 4 4 1 1 1 5 5 5 14 14 14 1 1 5 5 11 11 6 6 10 10 6 6 6 8 8 8 9 9 11 11 18 18 9 9 11 11 12 12 7 7 7 12 12 12 14 14 19 19 31 31 29 29 29 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 17 17 17 17 17 27 27 27 27 29 29 29 29 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 30 30 30 30 31 31 31 31 31 31 26 26 26 26 26 26 29 29 29 29 29 29 31 31 31 31 31 31 28 28 28 28 29 29 31 31 31 30 30 30 30 30 30 30 30 5 11 14 5 11 14 5 11 14 9 12 18 9 12 18 9 12 18 13 19 13 19 13 19 19 20 19 20 17 21 22 17 21 22 7 22 7 22 7 22 17 20 17 20 17 20 10 17 21 10 17 21 15 16 15 16 18 20 10 21 22 8 20 8 20 8 19 8 19 -57.8084 65.791 179.459 -177.8107 -54.2114 59.4567 63.1403 -173.2604 -59.5924 -125.0084 -1.7917 98.7328 2.2191 125.4358 -134.0397 109.429 -127.3542 -26.8297 30.253 -80.6928 -95.3966 153.6575 156.9187 45.9728 -7.2433 105.3061 -113.9054 -1.3559 -108.8828 121.2421 -9.2553 -3.4395 -133.3146 96.1879 104.5745 -150.2988 -9.9485 95.1782 -121.1271 -16.0005 135.7762 -123.0766 -95.7349 5.4123 5.2748 106.422 24.3235 120.8838 -112.5988 -81.9697 14.5906 141.108 -4.6243 101.2953 103.8225 -150.2579 56.0947 -51.7783 50.3157 178.9807 -65.5755 -42.566 -154.1132 66.6964 -44.8508 9.5877 121.6786 -95.9504 16.1405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1086.0439424223 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= 1.81D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 28 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00235 0.00321 0.00359 0.00406 0.00452 0.00615 0.00767 0.00821 0.00843 0.01195 0.01376 0.01525 0.01707 0.02039 0.02085 0.02488 0.02543 0.02962 0.03232 0.03454 0.03694 0.03859 0.04132 0.04282 0.04442 0.04756 0.04846 0.05010 0.05226 0.05295 0.05556 0.05666 0.05799 0.05984 0.06189 0.06271 0.06478 0.06643 0.06844 0.06911 0.07046 0.07223 0.07486 0.07552 0.07668 0.07793 0.08350 0.08441 0.09010 0.09515 0.09867 0.09883 0.10495 0.10951 0.12238 0.12778 0.14068 0.15020 0.15921 0.18742 0.23475 0.25392 0.26080 0.33317 0.37822 0.38354 0.41411 0.41845 0.44356 0.44745 0.46665 0.47762 0.48793 0.49836 0.50324 0.50815 0.51052 0.51944 0.54158 0.54726 0.54921 0.54939 0.54991 0.56423 0.60406 0.72748 -1.49517723e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.66485 2.70543 2.70480 2.73367 1.82445 1.83621 1.83187 2.98404 1.92579 1.82370 1.85761 3.42458 3.34568 1.86073 3.46732 1.85223 1.85820 3.41795 3.36598 1.86052 1.83881 1.82455 1.85147 3.50764 3.37370 1.85751 2.81396 1.96650 2.91511 1.94268 1.82348 3.33028 1.86589 1.89665 1.88456 1.96308 1.87592 1.88724 1.95378 2.83203 1.94459 2.08098 2.01599 1.88296 1.84257 1.66671 1.78113 1.81883 1.74433 1.85568 2.09838 2.17180 1.69731 1.97755 1.60621 1.79549 1.76141 1.74461 1.80143 1.86469 1.82042 1.64042 1.95543 1.83082 1.81477 1.75278 1.81812 1.85344 1.81067 1.88364 1.63162 2.18359 1.72669 2.24747 1.70352 1.86074 3.06675 2.96959 3.03779 2.94692 2.87643 3.04929 2.97735 3.09017 3.06948 2.95828 2.98856 3.33206 3.07417 2.97602 3.17608 3.07164 3.19071 3.13956 3.27173 2.97097 -0.90654 1.30467 -3.00862 -3.00095 -0.78974 1.18016 1.21906 -2.85292 -0.88302 -2.15374 0.01646 1.64994 0.09905 2.26925 -2.38046 1.99648 -2.11651 -0.48303 0.52995 -1.39015 -1.61919 2.74390 2.72560 0.80550 -0.41945 1.52757 -2.26877 -0.32175 -1.62136 2.15274 0.08148 0.17294 -2.33614 1.87578 2.15052 -2.35908 0.18281 1.95638 -1.79596 -0.02238 2.21124 -2.28021 -1.74098 0.05076 -0.03888 1.75286 0.15529 1.78846 -2.14262 -1.66181 -0.02864 2.32347 -0.06939 1.77913 1.78327 -2.65139 0.98051 -0.89742 0.70209 -3.10278 -1.03453 -0.82464 -2.74368 1.06673 -0.85231 0.33821 2.27105 -1.51911 0.41373 -0.00001 -0.00002 0.00003 0.00004 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00011 0.00002 0.00000 -0.00015 0.00000 -0.00002 -0.00001 -0.00058 0.00010 -0.00001 -0.00000 -0.00015 -0.00003 -0.00001 0.00075 -0.00007 -0.00001 0.00000 0.00020 -0.00006 -0.00003 -0.00000 -0.00001 0.00014 0.00028 -0.00001 0.00018 -0.00008 -0.00001 0.00001 0.00000 0.00014 -0.00004 -0.00003 -0.00004 0.00001 -0.00007 0.00009 0.00002 -0.00003 -0.00001 0.00008 -0.00003 -0.00019 0.00013 0.00003 0.00008 0.00009 0.00007 -0.00002 -0.00025 0.00023 -0.00010 0.00009 -0.00005 0.00000 0.00029 0.00004 0.00005 -0.00016 -0.00010 -0.00027 0.00017 0.00002 0.00002 -0.00014 -0.00022 0.00013 0.00009 0.00004 0.00020 -0.00025 -0.00006 0.00006 0.00010 -0.00003 0.00014 -0.00013 0.00023 -0.00040 0.00033 -0.00005 0.00004 -0.00023 0.00007 -0.00017 0.00015 0.00030 -0.00010 -0.00021 -0.00002 -0.00007 -0.00001 0.00002 0.00011 -0.00005 0.00059 0.00038 0.00045 0.00055 0.00034 0.00042 0.00057 0.00035 0.00043 0.00019 -0.00009 -0.00012 0.00010 -0.00017 -0.00020 0.00018 -0.00010 -0.00013 -0.00026 -0.00006 -0.00031 -0.00011 -0.00016 0.00004 -0.00025 -0.00008 -0.00039 -0.00023 -0.00003 -0.00010 0.00009 0.00004 -0.00003 0.00015 -0.00042 -0.00016 -0.00018 0.00008 -0.00026 -0.00000 -0.00006 -0.00024 0.00031 0.00013 0.00020 0.00002 -0.00037 -0.00018 -0.00001 -0.00042 -0.00022 -0.00006 -0.00007 -0.00011 -0.00011 -0.00016 -0.00008 0.00020 -0.00016 -0.00024 -0.00014 -0.00004 -0.00015 -0.00012 -0.00023 0.00013 0.00034 0.00019 0.00040 -0.00001 -0.00006 0.00006 0.00008 -0.00002 -0.00001 0.00002 -0.00025 0.00006 0.00001 0.00001 -0.00035 0.00009 0.00000 0.00017 0.00001 0.00001 -0.00012 -0.00009 -0.00002 0.00004 0.00000 0.00001 -0.00017 0.00009 0.00001 0.00006 0.00002 0.00013 0.00002 0.00001 -0.00018 0.00003 0.00007 0.00002 -0.00001 0.00002 -0.00005 -0.00004 -0.00011 0.00016 0.00001 -0.00009 -0.00019 0.00009 -0.00002 0.00021 0.00003 0.00002 0.00003 -0.00024 0.00008 -0.00002 -0.00004 0.00016 -0.00001 0.00007 -0.00018 -0.00008 -0.00000 -0.00004 -0.00006 -0.00006 0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00005 -0.00008 0.00006 -0.00026 0.00032 -0.00005 0.00002 0.00008 -0.00003 -0.00005 0.00005 0.00001 0.00006 0.00025 0.00007 0.00005 -0.00001 0.00018 -0.00004 -0.00012 -0.00012 -0.00005 0.00047 -0.00009 0.00020 0.00004 -0.00009 0.00029 0.00016 0.00005 -0.00003 0.00012 0.00001 -0.00007 0.00014 0.00004 -0.00004 0.00008 -0.00016 0.00001 0.00018 -0.00006 0.00011 0.00022 -0.00002 0.00014 0.00005 0.00005 -0.00013 -0.00013 0.00006 0.00006 0.00033 0.00021 0.00026 0.00014 -0.00038 -0.00011 -0.00035 -0.00015 0.00012 -0.00012 -0.00022 -0.00018 -0.00017 -0.00013 -0.00014 -0.00010 -0.00014 -0.00016 0.00002 -0.00000 0.00004 0.00002 0.00008 0.00016 0.00018 0.00010 0.00018 0.00020 0.00042 0.00047 0.00033 0.00038 -0.00000 0.00002 0.00016 -0.00027 -0.00017 0.00003 0.00012 -0.00007 0.00002 -0.00011 -0.00018 -0.00009 -0.00017 0.00010 -0.00004 0.00006 -0.00007 -0.00001 -0.00002 0.00002 -0.00083 0.00016 0.00000 0.00001 -0.00050 0.00006 -0.00001 0.00093 -0.00005 -0.00000 -0.00012 0.00010 -0.00008 0.00001 0.00000 0.00000 -0.00003 0.00037 -0.00000 0.00024 -0.00006 0.00013 0.00003 0.00001 -0.00003 -0.00000 0.00004 -0.00002 -0.00000 -0.00005 0.00004 -0.00001 -0.00014 0.00015 0.00009 -0.00012 -0.00038 0.00022 0.00001 0.00028 0.00013 0.00009 0.00001 -0.00049 0.00031 -0.00013 0.00005 0.00011 -0.00001 0.00036 -0.00014 -0.00004 -0.00016 -0.00014 -0.00033 0.00011 0.00005 0.00001 -0.00016 -0.00023 0.00010 0.00004 -0.00003 0.00025 -0.00051 0.00026 0.00001 0.00012 0.00005 0.00011 -0.00018 0.00028 -0.00039 0.00039 0.00019 0.00011 -0.00018 0.00006 0.00001 0.00011 0.00018 -0.00023 -0.00027 0.00045 -0.00016 0.00019 0.00005 0.00002 0.00024 0.00074 0.00043 0.00042 0.00067 0.00035 0.00035 0.00071 0.00039 0.00039 0.00027 -0.00025 -0.00011 0.00028 -0.00023 -0.00010 0.00040 -0.00012 0.00002 -0.00021 -0.00001 -0.00043 -0.00024 -0.00010 0.00010 0.00008 0.00013 -0.00013 -0.00009 -0.00041 -0.00021 -0.00027 -0.00011 0.00008 0.00003 -0.00064 -0.00034 -0.00035 -0.00005 -0.00040 -0.00010 -0.00020 -0.00040 0.00033 0.00013 0.00024 0.00004 -0.00029 -0.00002 0.00017 -0.00032 -0.00005 0.00014 0.00035 0.00036 0.00022 0.00022 -0.00008 0.00021 0.00000 -0.00051 -0.00031 -0.00001 -0.00003 -0.00019 -0.00021 0.00002 0.00016 0.00010 0.00023 2.66495 2.70538 2.70486 2.73361 1.82444 1.83618 1.83188 2.98321 1.92596 1.82370 1.85761 3.42408 3.34573 1.86072 3.46825 1.85218 1.85820 3.41783 3.36608 1.86044 1.83882 1.82455 1.85147 3.50761 3.37407 1.85750 2.81420 1.96644 2.91523 1.94271 1.82349 3.33025 1.86588 1.89669 1.88454 1.96308 1.87588 1.88728 1.95377 2.83189 1.94474 2.08107 2.01587 1.88258 1.84279 1.66672 1.78141 1.81895 1.74441 1.85569 2.09789 2.17211 1.69719 1.97760 1.60632 1.79548 1.76177 1.74447 1.80140 1.86454 1.82028 1.64009 1.95554 1.83087 1.81478 1.75262 1.81789 1.85354 1.81071 1.88361 1.63187 2.18308 1.72696 2.24748 1.70364 1.86080 3.06687 2.96941 3.03807 2.94653 2.87683 3.04949 2.97747 3.08998 3.06955 2.95828 2.98867 3.33224 3.07394 2.97576 3.17653 3.07148 3.19089 3.13962 3.27175 2.97121 -0.90580 1.30510 -3.00820 -3.00028 -0.78939 1.18051 1.21977 -2.85252 -0.88263 -2.15347 0.01621 1.64983 0.09934 2.26902 -2.38055 1.99688 -2.11663 -0.48301 0.52974 -1.39016 -1.61962 2.74366 2.72551 0.80560 -0.41937 1.52770 -2.26891 -0.32184 -1.62177 2.15253 0.08121 0.17282 -2.33606 1.87581 2.14988 -2.35942 0.18246 1.95634 -1.79636 -0.02248 2.21104 -2.28061 -1.74065 0.05089 -0.03864 1.75290 0.15499 1.78844 -2.14246 -1.66213 -0.02869 2.32361 -0.06903 1.77949 1.78349 -2.65117 0.98042 -0.89721 0.70209 -3.10329 -1.03484 -0.82465 -2.74371 1.06654 -0.85252 0.33823 2.27121 -1.51901 0.41397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000010 0.001709 0.000367 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.442340e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 5 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 23 24 26 24 30 25 24 31 23 25 25 26 27 28 23 27 28 28 29 31 25 29 27 30 29 30 31 26 31 1.4102 1.4317 1.4313 1.4466 0.9655 0.9717 0.9694 1.5791 1.0191 0.9651 0.983 1.8122 1.7705 0.9847 1.8348 0.9802 0.9833 1.8087 1.7812 0.9845 0.9731 0.9655 0.9798 1.8562 1.7853 0.983 1.4891 1.0406 1.5426 1.028 0.9649 1.7623 0.9874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 29 1 1 1 5 5 11 6 6 8 9 9 9 11 11 12 7 7 12 13 13 14 13 13 15 17 17 18 8 8 19 10 10 10 17 17 21 1 1 1 1 1 1 17 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 31 5 11 14 11 14 14 8 10 10 11 12 18 12 18 18 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 108.6702 107.9771 112.476 107.4825 108.1311 111.9436 162.2632 111.4166 119.2311 115.5075 107.8855 105.5715 95.4952 102.051 104.2111 99.9426 106.3225 120.2283 124.435 97.249 113.3053 92.0292 102.8738 100.9216 99.9587 103.2146 106.8391 104.3024 93.989 112.038 104.8981 103.9786 100.4268 104.1705 106.1941 103.744 107.9247 93.4848 125.1106 98.9323 128.7706 97.6047 106.6126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 24 24 23 25 27 23 25 27 29 26 24 24 23 25 27 23 25 27 29 8 10 11 12 13 14 18 19 20 22 8 10 11 12 13 14 18 19 20 30 31 25 26 28 27 29 30 30 31 30 31 25 26 28 27 29 30 30 1 1 7 1 1 6 6 3 1 3 1 1 7 1 1 6 6 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.7121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.1448 174.0527 168.846 164.8073 174.7115 170.5898 177.0535 175.8684 169.4967 171.2319 190.9128 176.1369 170.5135 181.9758 175.992 182.814 179.8837 187.4565 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2 2 2 3 3 3 4 4 4 1 1 1 5 5 5 14 14 14 1 1 5 5 11 11 6 6 10 10 6 6 6 8 8 8 9 9 11 11 18 18 9 9 11 11 12 12 7 7 7 12 12 12 14 14 19 19 31 31 29 29 29 13 13 14 14 17 17 18 1 1 1 1 1 1 1 1 1 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 17 17 17 17 17 27 27 27 27 29 29 29 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 30 30 30 30 31 31 31 31 31 31 26 26 26 26 26 26 29 29 29 29 29 29 31 31 31 31 31 31 28 28 28 28 29 29 31 31 31 30 30 30 30 30 30 30 5 11 14 5 11 14 5 11 14 9 12 18 9 12 18 9 12 18 13 19 13 19 13 19 19 20 19 20 17 21 22 17 21 22 7 22 7 22 7 22 17 20 17 20 17 20 10 17 21 10 17 21 15 16 15 16 18 20 10 21 22 8 20 8 20 8 19 8 -51.9409 74.7519 -172.3812 -171.9416 -45.2487 67.6182 69.8471 -163.4601 -50.5931 -123.4002 0.943 94.5344 5.6754 130.0186 -136.39 114.39 -121.2668 -27.6754 30.3639 -79.6496 -92.7726 157.2139 156.1655 46.1519 -24.0327 87.5233 -129.9911 -18.4351 -92.8973 123.3429 4.6684 9.9085 -133.8512 107.4743 123.2159 -135.1655 10.474 112.0926 -102.9011 -1.2825 126.6948 -130.6462 -99.7509 2.9081 -2.2274 100.4315 8.8972 102.4709 -122.7634 -95.2146 -1.6409 133.1248 -3.9756 101.9369 102.1741 -151.9134 56.1789 -51.4183 40.2266 -177.7762 -59.2745 -47.2485 -157.2014 61.1192 -48.8337 19.3781 130.1216 -87.0383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0336553391 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7819,-1.5094,1.2374;.849,-2.8871,.9912;-.5372,-1.0702,1.0462;1.1391,-1.2849,2.5863;2.5632,-1.0388,.386;-1.9802,.7881,1.0934;-1.2117,-2.5681,-1.0769;-1.2247,2.2389,-.0788;1.7368,-1.0474,-2.849;-2.6224,.8607,-.3029;1.2755,-.7401,-1.3981;-.4611,-1.8267,-2.1849;1.4292,2.0146,1.6144;1.6871,1.0163,.4707;1.0516,.7767,3.2818;1.9167,1.93,3.7628;-1.3935,1.0558,-2.6446;.1123,.7697,-2.7135;.4365,2.3989,-.0406;-.4202,2.2566,-1.4878;-3.5989,-.1037,-2.221;-2.2803,-.8486,-1.8509;1.6425,-.7597,.3285;-2.4019,1.4072,.4867;.9824,-.7425,-2.3348;-1.314,-2.2611,-1.9829;1.6159,1.9792,.6477;1.0898,1.7404,3.3085;-.5358,1.5023,-2.789;-.439,2.6898,-.5511;-2.732,.0298,-1.825; 0.000000 1.401135 0.000000 1.403385 2.286000 0.000000 1.413400 2.279403 2.286519 0.000000 2.029689 2.592554 3.170153 2.632538 0.000000 3.595620 4.639203 2.353254 4.031905 4.947833 0.000000 3.232785 2.936875 2.684406 4.537835 4.327698 4.070009 0.000000 4.450652 5.632132 3.562048 5.010725 5.030692 2.012310 4.909491 0.000000 4.221773 4.349701 4.510406 5.473198 3.338868 5.720740 3.761153 5.219507 0.000000 4.424761 5.269820 3.145798 5.205705 5.565365 1.538531 3.787581 1.975587 5.396802 0.000000 2.789450 3.240435 3.060947 4.023768 2.220432 4.375200 3.103390 4.106777 1.553152 4.353795 0.000000 3.654800 3.595622 3.319356 5.061497 4.046829 4.460095 1.529966 4.641950 2.424625 3.928824 2.194460 0.000000 3.602787 4.975158 3.702165 3.451890 3.481160 3.660588 5.934552 3.156069 5.421440 4.628484 4.084970 5.723985 0.000000 2.790427 4.026191 3.103587 3.173594 2.235719 3.726733 4.862695 3.205465 3.909134 4.381066 2.597406 4.444044 1.539865 0.000000 3.078772 4.325688 3.306567 2.177525 3.737233 3.739099 5.942078 4.314270 6.432934 5.133654 4.924599 6.241052 2.110697 2.891951 0.000000 4.415379 5.659224 4.733224 3.510634 4.542570 4.859609 7.310466 4.972145 7.253465 6.186794 5.845957 7.425800 2.204637 3.424276 1.519855 0.000000 5.136361 5.813312 4.344534 6.265405 5.406267 3.793184 3.952653 2.830407 3.776729 2.651788 3.450034 3.064272 5.198671 4.381363 6.417009 7.264751 0.000000 4.609959 5.257350 4.235795 5.776101 4.345650 4.344032 3.946134 3.299574 2.441130 3.646569 2.315791 2.710977 4.691988 3.560851 6.068371 6.822359 1.534233 0.000000 4.126452 5.401589 3.763515 4.578733 4.064879 3.117808 5.334949 1.669311 4.631921 3.433859 3.521381 4.822844 1.967813 1.933133 3.748050 4.108144 3.454496 3.147028 0.000000 4.801480 5.849278 4.183570 5.618881 4.824074 3.354449 4.906400 1.622575 4.173885 2.863935 3.444342 4.142579 3.619761 3.132809 5.206232 5.756457 1.930616 1.999143 1.687774 0.000000 5.755613 6.152146 4.580617 6.852268 6.755945 3.794791 3.616720 3.964004 5.454758 2.358583 4.984198 3.579954 6.669314 6.036640 7.258254 8.388321 2.527448 3.844249 5.225103 4.026524 0.000000 4.398975 4.693152 3.388292 5.618856 5.338528 3.381970 2.167422 3.713062 4.143966 2.331342 3.586183 2.092352 5.828121 4.960605 6.331466 7.539865 2.245688 3.014482 4.604826 3.637834 1.558994 0.000000 1.459100 2.365400 2.315795 2.372181 0.963839 4.013081 3.659513 4.168692 3.191812 4.605797 1.765204 3.446848 3.065250 1.782212 3.381084 4.370851 4.620862 3.732814 3.401088 4.080599 5.865353 4.488438 0.000000 4.382498 5.409581 3.150767 4.918760 5.535846 0.963899 4.434402 1.548315 5.854880 0.985167 4.656847 4.621921 4.039598 4.107623 4.487373 5.445825 3.308338 4.119235 3.052524 2.923551 3.323682 3.250755 4.591013 0.000000 3.659052 3.959734 3.721235 4.953396 3.160648 4.782473 3.119113 4.341574 0.962505 4.437707 0.981546 1.811460 4.837134 3.385400 5.818832 6.722834 2.995782 1.785300 3.928130 3.417493 4.626999 3.300051 2.743915 4.902553 0.000000 3.915044 3.730357 3.346153 5.277130 4.705156 4.382343 0.962035 4.887013 3.395641 3.778876 3.059585 0.978258 6.224743 5.076187 6.522330 7.811269 3.383205 3.428345 5.343441 4.631768 3.151457 1.716489 4.041973 4.553921 2.775444 0.000000 3.635110 4.938397 3.754167 3.826234 3.174082 3.814303 5.625632 2.943485 4.626214 4.485229 3.419919 5.179082 0.985168 0.981663 2.950018 3.129966 4.555026 3.875750 1.428585 2.963599 6.305716 5.424008 2.757582 4.061472 4.087165 5.786586 0.000000 3.865950 5.180890 3.957853 3.110674 4.293717 3.903609 6.564396 4.132686 6.789999 5.253139 5.323405 6.731024 1.749353 2.988979 0.964787 0.962410 6.486460 6.177490 3.475140 5.054764 7.480584 6.684264 3.928894 4.501709 6.166273 7.056082 2.722741 0.000000 5.197887 5.956052 4.618027 6.282302 5.112895 4.203427 4.467246 2.891688 3.415998 3.308505 3.200596 3.384226 4.849058 3.975241 6.316633 7.008806 0.977680 0.981023 3.050034 1.508394 3.504979 3.074087 4.424913 3.771086 2.747803 3.926659 4.082622 6.314874 0.000000 4.724653 5.927851 4.086368 5.303946 4.877913 2.948863 5.340268 1.021620 4.896947 2.859045 3.926919 4.802946 2.938665 2.892184 4.535711 4.973615 2.821938 2.943837 1.054377 1.032151 4.536182 4.195188 4.123702 2.564180 4.120967 5.227460 2.482856 4.258522 2.535187 0.000000 4.908611 5.409510 3.777651 6.014433 5.836957 3.107606 3.101602 3.193908 4.709421 1.737640 4.103072 2.955216 5.751955 5.076567 6.399414 7.513004 1.875125 3.070275 4.340066 3.227497 0.962368 0.988044 4.939336 2.711076 3.827902 2.698845 5.368302 6.624550 2.814415 3.735772 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5502,-1.3915,-.1664;-1.4593,-2.7894,-.194;-.6731,-.8531,-1.1204;-2.871,-1.0288,-.5151;-1.7257,-1.2143,1.848;.1519,1.1287,-2.0848;1.3947,-2.5419,-.8408;.8439,2.3319,-.6278;1.4582,-1.5643,2.7905;1.6796,1.081,-1.9083;.4824,-1.0259,1.7088;1.9915,-2.0295,.4715;-1.9946,2.0704,.7269;-1.2162,.9106,1.3749;-3.2921,1.1046,-.6291;-4.0826,2.2199,.0351;3.0439,.8459,.3534;2.3002,.4062,1.6211;-.045,2.331,.7851;1.6248,2.0858,.773;3.7628,-.025,-1.9078;2.7151,-.8414,-1.0915;-1.1797,-.8556,1.1392;.9258,1.7015,-2.0396;1.4324,-1.1219,1.9361;2.2379,-2.3474,-.4203;-1.2713,1.8907,1.3711;-3.2762,2.055,-.4637;2.7468,1.1829,1.2217;.8636,2.6375,.3468;2.9819,.073,-1.3539; 0.5186201 0.4056615 0.3132655 -24.63580 -24.63566 -24.63320 -19.15921 -19.13786 -19.13324 -19.13239 -19.12990 -19.12757 -19.12742 -19.12702 -19.11825 -6.84366 -1.19389 -1.14859 -1.14668 -1.06823 -1.03311 -1.03122 -1.02653 -1.01877 -1.01741 -1.01290 -1.00298 -0.99851 -0.56922 -0.56539 -0.55710 -0.54623 -0.54253 -0.54173 -0.54030 -0.53496 -0.53275 -0.53048 -0.52103 -0.49677 -0.49232 -0.44534 -0.43908 -0.42573 -0.42231 -0.41666 -0.41266 -0.40771 -0.40619 -0.40238 -0.39810 -0.38579 -0.38036 -0.37676 -0.36277 -0.35255 -0.33452 -0.33376 -0.33274 -0.33054 -0.32885 -0.32812 -0.32628 -0.31606 -0.00737 0.01707 0.02320 0.02867 0.05929 0.06683 0.06894 0.07617 0.08981 0.10379 0.10929 0.11881 0.12353 0.12551 0.13004 0.13542 0.14286 0.15184 0.15585 0.15928 0.16504 0.17188 0.17574 0.18002 0.18757 0.19278 0.19411 0.20258 0.20938 0.21265 0.21945 0.22316 0.22925 0.23409 0.23904 0.24331 0.25036 0.25345 0.25964 0.26417 0.26579 0.27160 0.27547 0.27821 0.28017 0.28374 0.29233 0.29448 0.29837 0.30497 0.30726 0.31294 0.32111 0.32887 0.33186 0.33799 0.34446 0.35265 0.36913 0.37402 0.39175 0.39787 0.41347 0.42820 0.43102 0.44210 0.45012 0.45677 0.47153 0.48421 0.50473 0.50748 0.52032 0.52357 0.52803 0.53293 0.53978 0.54635 0.55520 0.56474 0.57179 0.57891 0.58822 0.59444 0.60181 0.61422 0.62724 0.64287 0.64885 0.65297 0.66196 0.67280 0.69296 0.70021 0.71094 0.78136 0.94378 0.94705 0.96213 0.96769 0.97292 0.97423 0.97815 0.98656 0.99809 1.00330 1.00508 1.01496 1.02378 1.04745 1.05257 1.05456 1.07099 1.07255 1.07648 1.08865 1.09843 1.10080 1.11361 1.11542 1.12442 1.15276 1.16068 1.18472 1.20296 1.21147 1.21921 1.22885 1.26111 1.28765 1.29182 1.30107 1.31543 1.31858 1.33125 1.34443 1.34878 1.35844 1.36453 1.37232 1.37745 1.38720 1.39666 1.40103 1.41331 1.42255 1.42623 1.43065 1.44071 1.44546 1.45441 1.48116 1.49088 1.50833 1.51983 1.52963 1.54327 1.55621 1.56821 1.58059 1.59195 1.59314 1.61428 1.63185 1.64394 1.64952 1.66467 1.67572 1.69244 1.70323 1.71229 1.71592 1.72333 1.74148 1.76318 1.78204 1.78982 1.82441 1.83150 1.86346 1.88584 1.98373 1.99269 2.01719 2.04245 2.05549 2.06487 2.07847 2.10344 2.12483 2.17078 2.19879 2.23017 2.24274 2.25853 2.28965 2.30302 2.32840 2.33408 2.33774 2.37791 2.41381 2.43618 2.46675 2.48924 2.50945 2.56646 2.59274 2.62807 2.67638 2.69331 2.70865 2.71059 2.72273 2.72982 2.73944 2.77674 2.78640 2.80927 2.82934 2.85038 2.86956 2.88480 2.95695 3.08055 3.08281 3.10004 3.10185 3.10760 3.11474 3.12138 3.12657 3.13597 3.14141 3.14410 3.16540 3.17722 3.17938 3.19173 3.22555 3.23638 3.28852 3.30664 3.31903 3.32587 3.33001 3.33528 3.34438 3.35321 3.36507 3.49803 3.53321 3.64801 3.66675 3.69742 3.69943 3.73492 3.74376 3.76423 3.78694 3.81316 3.81341 3.81811 3.84540 3.84926 3.88648 3.89414 3.89936 3.90364 3.90948 3.92029 3.92472 3.93753 3.95315 3.95641 3.96270 3.97800 3.98726 4.11796 4.24797 4.27118 4.38441 4.65869 4.68178 4.97362 4.98592 4.99467 5.01452 5.02248 5.02910 5.04360 5.14864 5.22899 5.35769 5.39596 5.39710 5.40967 5.42521 5.46357 5.48761 5.49555 5.57796 5.61409 5.65273 5.67419 5.67867 5.68586 5.71379 5.74016 5.75696 5.83317 6.32870 6.34077 6.34907 6.41808 6.42301 6.46157 6.47166 6.59966 6.62748 14.58803 49.87238 49.90325 49.91056 49.92946 49.93524 49.93659 49.94488 49.97250 49.98508 66.83841 66.85533 66.86201 1-A. 1.5553 0.7180 4.0997 4.4432 -73.1177 -105.3132 -74.6951 -12.3575 -13.9897 -8.3863 11.2576 -20.9379 9.6803 -12.3575 -13.9897 -8.3863 -32.9571 1.6214 30.3726 -11.2733 38.2754 -12.9503 15.0924 -50.0836 19.5052 -7.1930 -1723.7799 -1760.4362 -667.0798 -162.9341 -247.7741 -32.4937 -9.5925 -3.0182 -50.2518 -675.3591 -423.5811 -393.5374 -27.0758 -18.8170 -20.4074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8679,-1.452,1.2415;1.0241,-2.8518,1.1733;-.4891,-1.1261,.9225;1.1008,-1.0469,2.5944;2.6479,-1.0354,.403;-1.7008,.3322,.8089;-1.2453,-2.0106,-.7138;-1.1856,2.0866,-.0484;1.6895,-1.1096,-2.8884;-2.6346,.7425,-.3483;1.3261,-.7597,-1.4117;-.5435,-1.7135,-2.034;1.5081,2.037,1.6081;1.7547,1.02,.475;1.0263,.7088,3.1788;1.7611,1.8281,3.9333;-1.4486,1.0874,-2.7174;.0549,.7258,-2.7252;.4326,2.394,-.0497;-.439,2.2304,-1.468;-3.7642,-.0006,-2.4455;-2.4654,-.7309,-1.9654;1.729,-.7535,.3123;-2.2582,1.0658,.5003;.9864,-.7466,-2.3359;-1.3754,-2.0841,-1.6716;1.6869,1.9879,.6425;1.0357,1.6722,3.3155;-.5597,1.4877,-2.8147;-.4646,2.6299,-.5212;-2.9017,.1517,-2.0405; 0.000000 1.410180 0.000000 1.431650 2.308853 0.000000 1.431316 2.298519 2.308565 0.000000 2.011143 2.555220 3.181036 2.682492 0.000000 3.157308 4.206591 1.899357 3.597013 4.576696 0.000000 2.932758 3.069006 2.007854 4.168575 4.165984 2.831033 0.000000 4.289736 5.546392 3.427653 4.693669 4.964482 2.019499 4.151257 0.000000 4.224670 4.469325 4.389674 5.514640 3.428894 5.219474 3.762176 5.152340 0.000000 4.428380 5.349760 3.115983 5.080754 5.624045 1.542541 3.105367 1.998960 5.346031 0.000000 2.780025 3.339181 2.979539 4.022707 2.261974 3.909659 2.943471 4.033370 1.560452 4.367410 0.000000 3.576177 3.746908 3.014707 4.956778 4.072283 3.688659 1.524402 4.335296 2.465941 3.639533 2.189081 0.000000 3.566082 4.931898 3.803190 3.263267 3.491593 3.720498 5.418100 3.162703 5.491142 4.760762 4.119983 5.616048 0.000000 2.735784 4.001560 3.137017 3.031741 2.242330 3.539057 4.427001 3.171212 3.981496 4.474408 2.628911 4.364506 1.542356 0.000000 2.906379 4.086560 3.279373 1.851895 3.657428 3.632476 5.263781 4.147950 6.368418 5.083592 4.828980 5.958546 2.112607 2.817369 0.000000 4.336184 5.482934 4.780813 3.239494 4.631331 4.897380 6.735722 4.960277 7.427706 6.231568 5.954455 7.311804 2.348216 3.551430 1.536926 0.000000 5.242854 6.063723 4.366792 6.266575 5.569995 3.615135 3.695054 2.861995 3.834529 2.671772 3.579864 3.021777 5.324902 4.523003 6.405752 7.421834 0.000000 4.597614 5.379247 4.126851 5.703884 4.428453 3.965799 3.636518 3.248928 2.463148 3.589343 2.355365 2.604960 4.754892 3.635583 5.983379 6.961487 1.546409 0.000000 4.080201 5.418851 3.766403 4.390609 4.107751 3.088631 4.759944 1.647109 4.681161 3.496270 3.549563 4.664923 2.008141 1.977637 3.689901 4.236706 3.516113 3.175538 0.000000 4.754889 5.911460 4.121005 5.441935 4.867791 3.221737 4.382316 1.610332 4.207539 2.878842 3.472647 3.985594 3.645773 3.170621 5.104418 5.846126 1.971450 2.021941 1.672788 0.000000 6.095674 6.644757 4.830751 7.082626 7.092262 3.867799 3.658397 4.092844 5.582931 2.495346 5.249386 3.671045 6.955658 6.326896 7.421902 8.634978 2.572865 3.897637 5.393249 4.121799 0.000000 4.681347 5.150324 3.521573 5.797333 5.643369 3.067841 2.166281 3.640117 4.272964 2.194239 3.831763 2.159601 6.018290 5.179806 6.381760 7.694576 2.214801 3.008472 4.672576 3.622451 1.565516 0.000000 1.446597 2.375078 2.330501 2.385122 0.965457 3.631631 3.388164 4.085426 3.220632 4.659931 1.770455 3.404474 3.084633 1.781201 3.293783 4.447221 4.760777 3.770547 3.423233 4.095513 6.192536 4.772933 0.000000 4.081807 5.154989 2.848199 4.486794 5.338005 0.971680 3.458953 1.579087 5.639147 0.983004 4.453693 4.133692 4.044171 4.013203 4.253142 5.340528 3.318113 3.983729 3.050703 2.922287 3.476106 3.057926 4.386665 0.000000 3.648127 4.092318 3.596938 4.940705 3.216410 4.274889 3.034737 4.239888 0.965060 4.390862 0.984655 1.834829 4.855483 3.407711 5.703590 6.821428 3.072218 1.785286 3.923876 3.412833 4.810126 3.471659 2.750267 4.675083 0.000000 3.730672 3.799969 2.903833 5.040398 4.646523 3.478127 0.969381 4.479397 3.438541 3.365514 3.019810 0.980156 6.004533 4.903161 6.090499 7.520491 3.340279 3.324337 5.094382 4.419576 3.262938 1.762307 3.917023 3.926667 2.794315 0.000000 3.586364 4.913616 3.809268 3.655604 3.181398 3.774339 5.140573 2.956066 4.696947 4.605177 3.449523 5.083119 0.983319 0.984543 2.916392 3.295571 4.683098 3.949382 1.489085 3.005452 6.573012 5.606616 2.761531 4.053911 4.103484 5.595848 0.000000 3.753645 5.005557 3.985237 2.813804 4.291019 3.945494 5.916180 4.052426 6.830372 5.268627 5.324014 6.524830 1.808701 3.001741 0.973058 0.965510 6.550602 6.192577 3.494207 5.036751 7.682890 6.776452 3.922248 4.375232 6.147433 6.692832 2.769291 0.000000 5.208833 6.102703 4.561042 6.199945 5.196938 3.970899 4.137866 2.898714 3.436562 3.308129 3.251928 3.295015 4.913143 4.049358 6.248484 7.144070 0.979755 0.982951 3.074294 1.542609 3.552514 3.045473 4.476457 3.748641 2.758933 3.837923 4.153234 6.337102 0.000000 4.641590 5.927615 4.023982 5.067173 4.896595 2.928655 4.709691 1.019087 4.922175 2.881127 3.935632 4.599989 2.962634 2.917087 4.427545 5.043752 2.858542 2.958615 1.040628 1.028021 4.637892 4.169389 4.117534 2.589753 4.098724 4.937108 2.528901 4.229490 2.563980 0.000000 5.249122 5.895845 4.028937 6.240091 6.178849 3.097426 3.029724 3.264525 4.836224 1.812209 4.370380 3.006686 6.026072 5.363221 6.555937 7.761372 1.856161 3.088709 4.484300 3.273126 0.964945 0.987385 5.272406 2.775891 4.001492 2.732149 5.623663 6.819244 2.805268 3.793361 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6354,-1.2805,-.1003;-1.8045,-2.6803,-.1182;-.5991,-.9322,-1.0247;-2.8485,-.6829,-.5693;-1.8622,-1.1013,1.8899;.3011,.5566,-1.7867;1.0863,-2.0172,-.9071;.9124,2.1236,-.669;1.394,-1.6343,2.8229;1.8143,.8333,-1.9009;.3963,-1.0381,1.7817;1.8349,-1.9701,.42;-1.9372,2.1811,.7019;-1.2295,.9874,1.375;-3.118,1.1439,-.7098;-4.0334,2.3239,-.3468;3.1787,.7363,.3941;2.3315,.2935,1.6097;.0649,2.3351,.7274;1.7041,2.0014,.728;4.1011,-.1631,-1.833;2.9214,-.8817,-1.0962;-1.2587,-.7855,1.2057;.9352,1.2634,-1.993;1.3523,-1.1503,1.989;1.9477,-2.2319,-.5178;-1.2346,1.9717,1.3573;-3.14,2.1147,-.6473;2.817,1.0656,1.243;.9692,2.5448,.2572;3.3101,.0015,-1.3053; 0.5520379 0.3960525 0.3192542 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= 404 404 404 404 404 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= 1.81D-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 6.11910053e-01 2.82475158e-01 1.61294375e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 0.004202277 0.005684870 -0.004881758 0.000746272 -0.010746707 -0.002125190 -0.009095798 0.004438580 -0.002376427 0.002794200 0.003821076 0.009677543 0.000771907 -0.001122098 0.000882030 0.001798214 -0.002969307 0.002850497 0.000405914 -0.001698306 0.004292742 0.001773182 0.001063356 -0.000724833 0.002062371 -0.000866864 -0.001680007 -0.000294960 -0.001139841 -0.001866215 0.000906985 -0.000409144 0.004226586 0.002732982 0.001812691 -0.000666666 0.000175232 0.000503263 0.000604899 -0.000248797 -0.003831043 -0.000461575 -0.000883592 -0.006271166 -0.000929035 0.002928381 0.001638297 0.002537069 -0.002197974 -0.000882291 0.000525506 0.001246491 -0.001775824 0.000048116 -0.001591637 0.000983330 -0.001243814 0.000221652 0.000906337 0.002023469 -0.002564624 -0.000062132 -0.001070906 -0.000066319 -0.000937887 -0.000602377 0.000501833 0.002306980 -0.002428476 -0.002279450 0.001464089 0.000749631 -0.002447148 0.000757559 -0.002081074 -0.001853340 -0.000729694 -0.002255471 0.002318556 0.001299586 0.000380493 -0.002022690 0.002336663 -0.000515638 -0.000017662 0.000809457 -0.002682383 -0.000892883 0.001426273 -0.000164158 0.000870426 0.002189898 -0.000042580 0.010746707 0.002717559 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04421188088 -1013.04421309739 -0.000001216508 -1013.04421309190 0.000000005487 -1013.04421311432 -0.000000022425 -1013.04421311451 -0.000000000190 -1013.04421311453 -0.000000000018 -1013.04421311 6 1.009731656583e+03 -4.588895047834e+03 1.471783754653e+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) PT27257.600S Wed Mar 13 17:54:03 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.994069 -0.460727 -0.476939 -0.471203 0.322300 0.306716 0.302922 0.449784 0.345319 0.398832 0.403076 0.381879 0.418885 0.410630 0.328324 0.321676 0.343920 0.380145 0.546304 0.468308 0.351039 0.417109 -0.814854 -0.641667 -0.743679 -0.666414 -0.813142 -0.642688 -0.673099 -0.706072 -0.780754 -0.00000 -24.65117 -24.64464 -24.63905 -19.16996 -19.13280 -19.13182 -19.13154 -19.13099 -19.12725 -19.12700 -19.12558 -19.12308 -6.85724 -1.19949 -1.15837 -1.15196 -1.07581 -1.02966 -1.02694 -1.02294 -1.01723 -1.01398 -1.01183 -1.00395 -1.00116 -0.58087 -0.56900 -0.56078 -0.54806 -0.54575 -0.54276 -0.53617 -0.53383 -0.53198 -0.52832 -0.51983 -0.50121 -0.49796 -0.44306 -0.44068 -0.42867 -0.42746 -0.41849 -0.41490 -0.41209 -0.40640 -0.40295 -0.39897 -0.39237 -0.38529 -0.37786 -0.37099 -0.35961 -0.33450 -0.33281 -0.33189 -0.33016 -0.32828 -0.32758 -0.32373 -0.32178 -0.00639 0.01940 0.02468 0.02924 0.05665 0.06934 0.06955 0.07924 0.09142 0.10415 0.10923 0.11705 0.12258 0.12725 0.13075 0.13637 0.14478 0.15560 0.15758 0.16460 0.16895 0.17447 0.17825 0.18183 0.19044 0.19212 0.20221 0.20550 0.20668 0.21241 0.21998 0.22507 0.22795 0.23000 0.23900 0.24654 0.25103 0.25402 0.25929 0.25981 0.26108 0.26824 0.26974 0.27588 0.27663 0.28161 0.28703 0.29314 0.29480 0.30018 0.30527 0.31226 0.31414 0.32129 0.32740 0.33079 0.34201 0.36095 0.36430 0.37643 0.38823 0.39464 0.40854 0.42810 0.43340 0.44793 0.45303 0.46369 0.48722 0.49468 0.49880 0.50852 0.51186 0.52858 0.52977 0.53320 0.54959 0.55621 0.56016 0.56334 0.56834 0.58296 0.59248 0.60028 0.60588 0.61656 0.63324 0.64304 0.65366 0.65792 0.66680 0.68423 0.69379 0.70048 0.71262 0.77774 0.94005 0.95171 0.95641 0.96865 0.97376 0.98480 0.98882 0.99550 1.00039 1.01411 1.01910 1.02815 1.03139 1.04137 1.04707 1.05761 1.07581 1.07669 1.08423 1.08938 1.09746 1.10169 1.10796 1.11395 1.12800 1.15527 1.16351 1.18167 1.20775 1.21235 1.23128 1.24668 1.25569 1.26936 1.29501 1.30160 1.31175 1.31748 1.32560 1.33694 1.33801 1.35941 1.36596 1.36730 1.37533 1.38172 1.39364 1.40208 1.40658 1.41368 1.42202 1.43924 1.44662 1.45376 1.45876 1.46453 1.49698 1.50393 1.51301 1.51845 1.53808 1.54811 1.55877 1.56813 1.58108 1.59032 1.60877 1.61936 1.63735 1.65543 1.66082 1.66450 1.68990 1.70731 1.70802 1.72087 1.73639 1.74187 1.76455 1.78538 1.79392 1.81608 1.83893 1.84974 1.87206 1.96624 2.02429 2.04031 2.05080 2.05660 2.09884 2.12358 2.13546 2.18821 2.20058 2.21840 2.22735 2.24601 2.25480 2.28711 2.30112 2.32697 2.34669 2.35700 2.40412 2.42239 2.43896 2.45168 2.49266 2.50877 2.55501 2.57441 2.59605 2.67077 2.68658 2.70349 2.70478 2.71660 2.73689 2.75871 2.77683 2.79244 2.80192 2.82676 2.84834 2.87605 2.88831 2.95418 3.07032 3.07478 3.10021 3.10482 3.10907 3.11317 3.11685 3.12615 3.13482 3.14398 3.15046 3.15652 3.16292 3.17186 3.18268 3.18776 3.23218 3.27620 3.31107 3.32137 3.32205 3.32684 3.33977 3.34805 3.36115 3.37954 3.48386 3.52721 3.65892 3.67010 3.68195 3.71442 3.72477 3.74154 3.75903 3.78585 3.80828 3.81387 3.81690 3.84280 3.84818 3.88082 3.88849 3.89365 3.90257 3.91024 3.91917 3.92538 3.93102 3.94407 3.95078 3.95950 3.96182 3.97485 4.09673 4.21635 4.23631 4.36315 4.64862 4.67957 4.98289 4.99080 4.99690 5.01679 5.01868 5.03139 5.04369 5.14402 5.23008 5.35185 5.38455 5.41593 5.42020 5.42708 5.45883 5.48081 5.49453 5.56993 5.63594 5.64930 5.66389 5.67406 5.67880 5.68838 5.72929 5.75422 5.76347 6.33380 6.34503 6.34782 6.41380 6.42773 6.46416 6.53105 6.64568 6.67264 14.55554 49.87694 49.89185 49.91762 49.92753 49.93596 49.93715 49.94434 49.96528 49.98331 66.83378 66.84751 66.85840 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.025766 -0.447306 -0.507373 -0.476337 0.330155 0.321908 0.298208 0.431570 0.357659 0.386973 0.389562 0.367154 0.402152 0.414411 0.337703 0.326261 0.360450 0.389780 0.525416 0.456210 0.365477 0.387467 -0.780962 -0.660041 -0.746132 -0.653907 -0.802771 -0.682319 -0.699013 -0.646408 -0.771714 -0.00000 9.49575189e-01 2.76918179e-01 1.76896527e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4136 0.7039 4.4963 5.1514 -70.0588 -105.0984 -77.5821 -12.0722 -14.1058 -9.2100 14.1877 -20.8520 6.6643 -12.0722 -14.1058 -9.2100 -11.5071 17.7098 36.4650 -7.6779 28.7294 -23.9164 14.8317 -51.8550 20.1646 -6.4068 -1686.3271 -1618.9938 -686.4387 -220.2607 -247.0172 -33.4085 -38.8692 -17.7400 -55.5864 -628.8602 -433.7291 -367.7297 -40.5629 -1.8647 -9.7843 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0442131 4.846E-9 1.839E-5 16.1863355,-18.7279141,2.5415786,-0.0407629,6.2483413,8.7673952 C01 [X(B1F3H18O9)] 0.9496856 0.6023028 -1.686103 -0.000064604 -0.000034261 -0.000010779 0.000012264 0.000009801 0.000001781 0.000025480 0.000004539 0.000003521 0.000003399 0.000013211 0.000030427 -0.000005473 0.000007419 -0.000029857 -0.000018092 -0.000007672 0.000003073 0.000012267 0.000004167 0.000021113 -0.000041786 -0.000026729 0.000014967 -0.000002997 -0.000015199 -0.000005084 -0.000015087 -0.000002437 -0.000009386 -0.000003843 0.000001408 -0.000005795 0.000006026 0.000000649 -0.000008501 -0.000003772 -0.000010015 0.000009649 -0.000018536 0.000004979 0.000005642 -0.000009150 -0.000031484 -0.000017258 -0.000008099 0.000006343 0.000008026 -0.000020862 -0.000006632 -0.000012036 0.000001669 0.000006611 0.000006517 -0.000019707 -0.000011711 -0.000001104 0.000002032 -0.000005436 0.000009668 -0.000011959 0.000006818 0.000009889 0.000037822 -0.000021227 -0.000009626 0.000049737 0.000016067 0.000013059 0.000038852 -0.000002673 -0.000016659 0.000027223 0.000041554 0.000000235 -0.000020398 -0.000023938 -0.000025009 0.000023728 0.000003501 0.000007379 -0.000002762 0.000023648 0.000015367 0.000004588 -0.000004212 -0.000009141 0.000000415 0.000042887 -0.000001580 0.000021625 0.000010027 0.000001502 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8679,-1.452,1.2415;1.0241,-2.8518,1.1733;-.4891,-1.1261,.9225;1.1008,-1.0469,2.5944;2.6479,-1.0354,.403;-1.7008,.3322,.8089;-1.2453,-2.0106,-.7138;-1.1856,2.0866,-.0484;1.6895,-1.1096,-2.8884;-2.6346,.7425,-.3482;1.3261,-.7597,-1.4117;-.5435,-1.7135,-2.034;1.5081,2.037,1.6081;1.7547,1.02,.475;1.0263,.7088,3.1788;1.7611,1.8281,3.9333;-1.4486,1.0874,-2.7174;.0549,.7258,-2.7252;.4326,2.394,-.0497;-.439,2.2303,-1.468;-3.7642,-.0006,-2.4455;-2.4654,-.7309,-1.9654;1.729,-.7535,.3123;-2.2582,1.0658,.5003;.9864,-.7466,-2.3359;-1.3754,-2.0841,-1.6716;1.6869,1.9879,.6425;1.0357,1.6722,3.3155;-.5597,1.4877,-2.8147;-.4646,2.6299,-.5212;-2.9017,.1517,-2.0405; Gaussian 16 GINC-CIBELES2-059 LAMSABHI Optimization 9-agua-BF3/ CONF39 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8679,-1.452,1.2415;1.0241,-2.8518,1.1733;-.4891,-1.1261,.9225;1.1008,-1.0469,2.5944;2.6479,-1.0354,.403;-1.7008,.3322,.8089;-1.2453,-2.0106,-.7138;-1.1856,2.0866,-.0484;1.6895,-1.1096,-2.8884;-2.6346,.7425,-.3483;1.3261,-.7597,-1.4117;-.5435,-1.7135,-2.034;1.5081,2.037,1.6081;1.7547,1.02,.475;1.0263,.7088,3.1788;1.7611,1.8281,3.9333;-1.4486,1.0874,-2.7174;.0549,.7258,-2.7252;.4326,2.394,-.0497;-.439,2.2304,-1.468;-3.7642,-.0006,-2.4455;-2.4654,-.7309,-1.9654;1.729,-.7535,.3123;-2.2582,1.0658,.5003;.9864,-.7466,-2.3359;-1.3754,-2.0841,-1.6716;1.6869,1.9879,.6425;1.0357,1.6722,3.3155;-.5597,1.4877,-2.8147;-.4646,2.6299,-.5212;-2.9017,.1517,-2.0405; Optimization 9-agua-BF3/ CONF39 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/CONF39/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 5 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 22 2 3 4 23 23 24 26 24 30 25 24 31 23 25 25 26 27 28 23 27 28 28 29 31 25 29 27 30 29 30 31 26 31 1.4102 1.4317 1.4313 1.4466 0.9655 0.9717 0.9694 1.5791 1.0191 0.9651 0.983 1.8122 1.7705 0.9847 1.8348 0.9802 0.9833 1.8087 1.7812 0.9845 0.9731 0.9655 0.9798 1.8562 1.7853 0.983 1.4891 1.0406 1.5426 1.028 0.9649 1.7623 0.9874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 29 1 1 1 5 5 11 6 6 8 9 9 9 11 11 12 7 7 12 13 13 14 13 13 15 17 17 18 8 8 19 10 10 10 17 17 21 1 1 1 1 1 1 17 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 3 4 23 4 23 23 31 5 11 14 11 14 14 8 10 10 11 12 18 12 18 18 12 22 22 14 19 19 15 16 16 18 20 20 19 20 20 17 21 22 21 22 22 108.6702 107.9771 112.476 107.4825 108.1311 111.9436 162.2632 111.4166 119.2311 115.5075 107.8855 105.5715 95.4952 102.051 104.2111 99.9426 106.3225 120.2283 124.435 97.249 113.3053 92.0292 102.8738 100.9216 99.9587 103.2146 106.8391 104.3024 93.989 112.038 104.8981 103.9786 100.4268 104.1705 106.1941 103.744 107.9247 93.4848 125.1106 98.9323 128.7706 97.6047 106.6126 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 24 24 23 25 27 23 25 27 29 26 24 24 23 25 27 23 25 27 29 26 8 10 11 12 13 14 18 19 20 22 8 10 11 12 13 14 18 19 20 22 30 31 25 26 28 27 29 30 30 31 30 31 25 26 28 27 29 30 30 31 1 1 7 1 1 6 6 3 1 3 1 1 7 1 1 6 6 3 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.7121 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.1448 174.0527 168.846 164.8073 174.7115 170.5898 177.0535 175.8684 169.4967 171.2319 190.9128 176.1369 170.5135 181.9758 175.992 182.814 179.8837 187.4565 170.2242 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2 2 2 3 3 3 4 4 4 1 1 1 5 5 5 14 14 14 1 1 5 5 11 11 6 6 10 10 6 6 6 8 8 8 9 9 11 11 18 18 9 9 11 11 12 12 7 7 7 12 12 12 14 14 19 19 31 31 29 29 29 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 17 17 17 17 17 27 27 27 27 29 29 29 29 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 30 30 30 30 31 31 31 31 31 31 26 26 26 26 26 26 29 29 29 29 29 29 31 31 31 31 31 31 28 28 28 28 29 29 31 31 31 30 30 30 30 30 30 30 30 5 11 14 5 11 14 5 11 14 9 12 18 9 12 18 9 12 18 13 19 13 19 13 19 19 20 19 20 17 21 22 17 21 22 7 22 7 22 7 22 17 20 17 20 17 20 10 17 21 10 17 21 15 16 15 16 18 20 10 21 22 8 20 8 20 8 19 8 19 -51.9409 74.7519 -172.3812 -171.9416 -45.2487 67.6182 69.8471 -163.4601 -50.5931 -123.4002 0.943 94.5344 5.6754 130.0186 -136.39 114.39 -121.2668 -27.6754 30.3639 -79.6496 -92.7726 157.2139 156.1655 46.1519 -24.0327 87.5233 -129.9911 -18.4351 -92.8973 123.3429 4.6684 9.9085 -133.8512 107.4743 123.2159 -135.1655 10.474 112.0926 -102.9011 -1.2825 126.6948 -130.6462 -99.7509 2.9081 -2.2274 100.4315 8.8972 102.4709 -122.7634 -95.2146 -1.6409 133.1248 -3.9756 101.9369 102.1741 -151.9134 56.1789 -51.4183 40.2266 -177.7762 -59.2745 -47.2485 -157.2014 61.1192 -48.8337 19.3781 130.1216 -87.0383 23.7051 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00079 0.00103 0.00114 0.00138 0.00190 0.00251 0.00268 0.00298 0.00325 0.00413 0.00439 0.00470 0.00597 0.00636 0.00674 0.00722 0.00781 0.00826 0.00866 0.00887 0.00961 0.01043 0.01123 0.01149 0.01216 0.01283 0.01337 0.01382 0.01448 0.01490 0.01561 0.01591 0.01682 0.01738 0.01752 0.01870 0.01989 0.02027 0.02192 0.02567 0.02758 0.02863 0.03093 0.03239 0.03396 0.03663 0.04393 0.04449 0.04622 0.05337 0.05455 0.05608 0.05710 0.06026 0.06602 0.06988 0.07137 0.08367 0.10977 0.15269 0.16557 0.17979 0.20683 0.24303 0.25840 0.31400 0.32256 0.33877 0.35795 0.37306 0.38640 0.41867 0.42894 0.44741 0.45620 0.46165 0.46500 0.46569 0.48452 0.49438 0.50551 0.52410 0.52561 0.52745 0.52748 0.59010 Angle between quadratic step and forces= 69.88 degrees. 1 2 3 0.00161446 0.00000327 0.00000000 0.00000359 0.00000138 0.00000138 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.66485 2.70543 2.70480 2.73367 1.82445 1.83621 1.83187 2.98404 1.92579 1.82370 1.85761 3.42458 3.34568 1.86073 3.46732 1.85223 1.85820 3.41795 3.36598 1.86052 1.83881 1.82455 1.85147 3.50764 3.37370 1.85751 2.81396 1.96650 2.91511 1.94268 1.82348 3.33028 1.86589 1.89665 1.88456 1.96308 1.87592 1.88724 1.95378 2.83203 1.94459 2.08098 2.01599 1.88296 1.84257 1.66671 1.78113 1.81883 1.74433 1.85568 2.09838 2.17180 1.69731 1.97755 1.60621 1.79549 1.76141 1.74461 1.80143 1.86469 1.82042 1.64042 1.95543 1.83082 1.81477 1.75278 1.81812 1.85344 1.81067 1.88364 1.63162 2.18359 1.72669 2.24747 1.70352 1.86074 3.06675 2.96959 3.03779 2.94692 2.87643 3.04929 2.97735 3.09017 3.06948 2.95828 2.98856 3.33206 3.07417 2.97602 3.17608 3.07164 3.19071 3.13956 3.27173 2.97097 -0.90654 1.30467 -3.00862 -3.00095 -0.78974 1.18016 1.21906 -2.85292 -0.88302 -2.15374 0.01646 1.64994 0.09905 2.26925 -2.38046 1.99648 -2.11651 -0.48303 0.52995 -1.39015 -1.61919 2.74390 2.72560 0.80550 -0.41945 1.52757 -2.26877 -0.32175 -1.62136 2.15274 0.08148 0.17294 -2.33614 1.87578 2.15052 -2.35908 0.18281 1.95638 -1.79596 -0.02238 2.21124 -2.28021 -1.74098 0.05076 -0.03888 1.75286 0.15529 1.78846 -2.14262 -1.66181 -0.02864 2.32347 -0.06939 1.77913 1.78327 -2.65139 0.98051 -0.89742 0.70209 -3.10278 -1.03453 -0.82464 -2.74368 1.06673 -0.85231 0.33821 2.27105 -1.51911 0.41373 -0.00001 -0.00002 0.00003 0.00004 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 -0.00012 -0.00015 0.00022 0.00014 -0.00004 -0.00000 0.00006 -0.00313 0.00067 0.00002 0.00022 -0.00289 0.00044 -0.00003 0.00081 0.00006 -0.00002 0.00026 -0.00017 -0.00001 0.00008 0.00000 -0.00001 -0.00019 0.00055 -0.00008 0.00146 -0.00034 0.00160 -0.00030 0.00001 -0.00021 0.00008 0.00026 -0.00003 -0.00009 -0.00015 0.00004 -0.00002 -0.00127 0.00022 0.00053 0.00004 -0.00190 0.00121 -0.00012 0.00137 0.00001 0.00008 -0.00001 -0.00525 0.00295 -0.00085 0.00056 0.00146 -0.00009 -0.00021 -0.00153 0.00001 -0.00041 -0.00039 -0.00097 0.00064 0.00009 -0.00013 -0.00003 -0.00038 -0.00019 -0.00015 -0.00017 0.00039 -0.00469 0.00061 0.00279 0.00160 0.00022 0.00039 0.00056 0.00103 0.00012 0.00022 0.00045 -0.00078 -0.00004 -0.00025 -0.00001 0.00036 -0.00021 0.00001 -0.00000 0.00083 0.00033 0.00026 -0.00014 0.00031 0.00042 0.00428 0.00220 0.00246 0.00398 0.00191 0.00217 0.00416 0.00208 0.00235 0.00509 -0.00109 0.00046 0.00407 -0.00211 -0.00056 0.00481 -0.00137 0.00018 -0.00093 -0.00051 -0.00220 -0.00177 -0.00034 0.00008 0.00104 0.00088 0.00073 0.00056 -0.00223 -0.00238 -0.00055 -0.00072 -0.00087 0.00096 -0.00247 -0.00287 0.00008 -0.00032 -0.00055 -0.00096 -0.00389 -0.00419 0.00072 0.00042 0.00032 0.00002 0.00034 0.00086 0.00563 0.00073 0.00125 0.00602 0.00041 0.00020 -0.00007 -0.00028 -0.00134 -0.00089 0.00123 -0.00309 0.00043 -0.00167 -0.00135 -0.00197 -0.00165 0.00049 0.00007 0.00075 0.00034 -0.00012 -0.00015 0.00022 0.00014 -0.00004 -0.00000 0.00006 -0.00313 0.00067 0.00002 0.00022 -0.00289 0.00044 -0.00003 0.00081 0.00006 -0.00002 0.00026 -0.00017 -0.00001 0.00008 0.00000 -0.00001 -0.00019 0.00055 -0.00008 0.00146 -0.00034 0.00160 -0.00030 0.00001 -0.00021 0.00008 0.00026 -0.00003 -0.00009 -0.00015 0.00004 -0.00002 -0.00127 0.00022 0.00053 0.00004 -0.00190 0.00121 -0.00012 0.00137 0.00001 0.00008 -0.00002 -0.00525 0.00295 -0.00085 0.00055 0.00146 -0.00009 -0.00021 -0.00154 0.00001 -0.00041 -0.00039 -0.00097 0.00064 0.00009 -0.00013 -0.00003 -0.00038 -0.00020 -0.00015 -0.00017 0.00039 -0.00469 0.00060 0.00278 0.00160 0.00021 0.00039 0.00056 0.00103 0.00012 0.00022 0.00045 -0.00078 -0.00004 -0.00025 -0.00001 0.00036 -0.00021 0.00002 -0.00000 0.00083 0.00033 0.00026 -0.00014 0.00031 0.00042 0.00428 0.00220 0.00247 0.00398 0.00191 0.00217 0.00416 0.00208 0.00235 0.00509 -0.00109 0.00046 0.00407 -0.00211 -0.00056 0.00481 -0.00137 0.00018 -0.00093 -0.00051 -0.00220 -0.00177 -0.00034 0.00008 0.00104 0.00088 0.00073 0.00056 -0.00223 -0.00238 -0.00055 -0.00072 -0.00087 0.00096 -0.00246 -0.00287 0.00008 -0.00032 -0.00055 -0.00096 -0.00389 -0.00420 0.00072 0.00042 0.00032 0.00002 0.00034 0.00086 0.00563 0.00073 0.00125 0.00602 0.00041 0.00020 -0.00007 -0.00028 -0.00134 -0.00089 0.00123 -0.00310 0.00043 -0.00167 -0.00135 -0.00197 -0.00165 0.00049 0.00007 0.00075 0.00034 2.66474 2.70528 2.70502 2.73381 1.82441 1.83621 1.83192 2.98092 1.92646 1.82372 1.85782 3.42169 3.34612 1.86070 3.46813 1.85228 1.85818 3.41821 3.36581 1.86051 1.83889 1.82455 1.85146 3.50744 3.37425 1.85742 2.81543 1.96616 2.91671 1.94238 1.82349 3.33007 1.86597 1.89691 1.88453 1.96299 1.87577 1.88728 1.95376 2.83076 1.94481 2.08151 2.01603 1.88105 1.84378 1.66658 1.78249 1.81883 1.74440 1.85566 2.09313 2.17475 1.69647 1.97811 1.60767 1.79540 1.76120 1.74307 1.80144 1.86429 1.82003 1.63945 1.95608 1.83091 1.81464 1.75274 1.81774 1.85324 1.81052 1.88347 1.63201 2.17891 1.72730 2.25026 1.70512 1.86095 3.06714 2.97015 3.03882 2.94703 2.87665 3.04974 2.97657 3.09013 3.06923 2.95826 2.98892 3.33185 3.07418 2.97602 3.17691 3.07197 3.19097 3.13943 3.27205 2.97140 -0.90226 1.30687 -3.00615 -2.99696 -0.78783 1.18233 1.22322 -2.85083 -0.88067 -2.14865 0.01537 1.65040 0.10312 2.26714 -2.38101 2.00130 -2.11787 -0.48284 0.52902 -1.39065 -1.62138 2.74213 2.72526 0.80559 -0.41841 1.52845 -2.26804 -0.32119 -1.62360 2.15036 0.08093 0.17221 -2.33702 1.87674 2.14806 -2.36195 0.18289 1.95606 -1.79651 -0.02334 2.20735 -2.28440 -1.74026 0.05118 -0.03855 1.75288 0.15562 1.78931 -2.13700 -1.66108 -0.02739 2.32949 -0.06897 1.77934 1.78321 -2.65167 0.97917 -0.89831 0.70332 -3.10588 -1.03411 -0.82631 -2.74503 1.06477 -0.85396 0.33870 2.27112 -1.51835 0.41407 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000010 0.008908 0.001615 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.567441e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1094.3583531517 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) -0.0347259121 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.410180 0.000000 1.431650 2.308853 0.000000 1.431316 2.298519 2.308565 0.000000 2.011143 2.555220 3.181036 2.682492 0.000000 3.157308 4.206591 1.899357 3.597013 4.576696 0.000000 2.932758 3.069006 2.007854 4.168575 4.165984 2.831033 0.000000 4.289736 5.546392 3.427653 4.693669 4.964482 2.019499 4.151257 0.000000 4.224670 4.469325 4.389674 5.514640 3.428894 5.219474 3.762176 5.152340 0.000000 4.428380 5.349760 3.115983 5.080754 5.624045 1.542541 3.105367 1.998960 5.346031 0.000000 2.780025 3.339181 2.979539 4.022707 2.261974 3.909659 2.943471 4.033370 1.560452 4.367410 0.000000 3.576177 3.746908 3.014707 4.956778 4.072283 3.688659 1.524402 4.335296 2.465941 3.639533 2.189081 0.000000 3.566082 4.931898 3.803190 3.263267 3.491593 3.720498 5.418100 3.162703 5.491142 4.760762 4.119983 5.616048 0.000000 2.735784 4.001560 3.137017 3.031741 2.242330 3.539057 4.427001 3.171212 3.981496 4.474408 2.628911 4.364506 1.542356 0.000000 2.906379 4.086560 3.279373 1.851895 3.657428 3.632476 5.263781 4.147950 6.368418 5.083592 4.828980 5.958546 2.112607 2.817369 0.000000 4.336184 5.482934 4.780813 3.239494 4.631331 4.897380 6.735722 4.960277 7.427706 6.231568 5.954455 7.311804 2.348216 3.551430 1.536926 0.000000 5.242854 6.063723 4.366792 6.266575 5.569995 3.615135 3.695054 2.861995 3.834529 2.671772 3.579864 3.021777 5.324902 4.523003 6.405752 7.421834 0.000000 4.597614 5.379247 4.126851 5.703884 4.428453 3.965799 3.636518 3.248928 2.463148 3.589343 2.355365 2.604960 4.754892 3.635583 5.983379 6.961487 1.546409 0.000000 4.080201 5.418851 3.766403 4.390609 4.107751 3.088631 4.759944 1.647109 4.681161 3.496270 3.549563 4.664923 2.008141 1.977637 3.689901 4.236706 3.516113 3.175538 0.000000 4.754889 5.911460 4.121005 5.441935 4.867791 3.221737 4.382316 1.610332 4.207539 2.878842 3.472647 3.985594 3.645773 3.170621 5.104418 5.846126 1.971450 2.021941 1.672788 0.000000 6.095674 6.644757 4.830751 7.082626 7.092262 3.867799 3.658397 4.092844 5.582931 2.495346 5.249386 3.671045 6.955658 6.326896 7.421902 8.634978 2.572865 3.897637 5.393249 4.121799 0.000000 4.681347 5.150324 3.521573 5.797333 5.643369 3.067841 2.166281 3.640117 4.272964 2.194239 3.831763 2.159601 6.018290 5.179806 6.381760 7.694576 2.214801 3.008472 4.672576 3.622451 1.565516 0.000000 1.446597 2.375078 2.330501 2.385122 0.965457 3.631631 3.388164 4.085426 3.220632 4.659931 1.770455 3.404474 3.084633 1.781201 3.293783 4.447221 4.760777 3.770547 3.423233 4.095513 6.192536 4.772933 0.000000 4.081807 5.154989 2.848199 4.486794 5.338005 0.971680 3.458953 1.579087 5.639147 0.983004 4.453693 4.133692 4.044171 4.013203 4.253142 5.340528 3.318113 3.983729 3.050703 2.922287 3.476106 3.057926 4.386665 0.000000 3.648127 4.092318 3.596938 4.940705 3.216410 4.274889 3.034737 4.239888 0.965060 4.390862 0.984655 1.834829 4.855483 3.407711 5.703590 6.821428 3.072218 1.785286 3.923876 3.412833 4.810126 3.471659 2.750267 4.675083 0.000000 3.730672 3.799969 2.903833 5.040398 4.646523 3.478127 0.969381 4.479397 3.438541 3.365514 3.019810 0.980156 6.004533 4.903161 6.090499 7.520491 3.340279 3.324337 5.094382 4.419576 3.262938 1.762307 3.917023 3.926667 2.794315 0.000000 3.586364 4.913616 3.809268 3.655604 3.181398 3.774339 5.140573 2.956066 4.696947 4.605177 3.449523 5.083119 0.983319 0.984543 2.916392 3.295571 4.683098 3.949382 1.489085 3.005452 6.573012 5.606616 2.761531 4.053911 4.103484 5.595848 0.000000 3.753645 5.005557 3.985237 2.813804 4.291019 3.945494 5.916180 4.052426 6.830372 5.268627 5.324014 6.524830 1.808701 3.001741 0.973058 0.965510 6.550602 6.192577 3.494207 5.036751 7.682890 6.776452 3.922248 4.375232 6.147433 6.692832 2.769291 0.000000 5.208833 6.102703 4.561042 6.199945 5.196938 3.970899 4.137866 2.898714 3.436562 3.308129 3.251928 3.295015 4.913143 4.049358 6.248484 7.144070 0.979755 0.982951 3.074294 1.542609 3.552514 3.045473 4.476457 3.748641 2.758933 3.837923 4.153234 6.337102 0.000000 4.641590 5.927615 4.023982 5.067173 4.896595 2.928655 4.709691 1.019087 4.922175 2.881127 3.935632 4.599989 2.962634 2.917087 4.427545 5.043752 2.858542 2.958615 1.040628 1.028021 4.637892 4.169389 4.117534 2.589753 4.098724 4.937108 2.528901 4.229490 2.563980 0.000000 5.249122 5.895845 4.028937 6.240091 6.178849 3.097426 3.029724 3.264525 4.836224 1.812209 4.370380 3.006686 6.026072 5.363221 6.555937 7.761372 1.856161 3.088709 4.484300 3.273126 0.964945 0.987385 5.272406 2.775891 4.001492 2.732149 5.623663 6.819244 2.805268 3.793361 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6354,-1.2805,-.1003;-1.8045,-2.6803,-.1182;-.5991,-.9322,-1.0247;-2.8485,-.6829,-.5693;-1.8622,-1.1013,1.8899;.3011,.5566,-1.7867;1.0863,-2.0172,-.9071;.9124,2.1236,-.669;1.394,-1.6343,2.8229;1.8143,.8333,-1.9009;.3963,-1.0381,1.7817;1.8349,-1.9701,.42;-1.9372,2.1811,.7019;-1.2295,.9874,1.375;-3.118,1.1439,-.7098;-4.0334,2.3239,-.3468;3.1787,.7363,.3941;2.3315,.2935,1.6097;.0649,2.3351,.7274;1.7041,2.0014,.728;4.1011,-.1631,-1.833;2.9214,-.8817,-1.0962;-1.2587,-.7855,1.2057;.9352,1.2634,-1.993;1.3523,-1.1503,1.989;1.9477,-2.2319,-.5178;-1.2346,1.9717,1.3573;-3.14,2.1147,-.6473;2.817,1.0656,1.243;.9692,2.5448,.2572;3.3101,.0015,-1.3053; 0.5520379 0.3960525 0.3192542 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= 1.81D-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 -1013.04421311452 -1013.04421311 1 1.009731667381e+03 -4.588895069440e+03 1.471783765461e+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= 860000000 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= 4.44D+01 1.20D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.28D+00 1.71D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 4.78D-02 1.92D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.48D-04 7.78D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.71D-07 4.08D-05. 63 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 3.75D-10 1.71D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 3.26D-13 4.76D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 3.51D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 538 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.618 -1.123 115.064 -0.678 -0.707 115.053 113.326 -0.870 108.111 -1.192 -1.245 107.904 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9851.100S Wed Mar 13 18:15:03 2024 -24.65117 -24.64464 -24.63905 -19.16996 -19.13280 -19.13182 -19.13154 -19.13099 -19.12725 -19.12700 -19.12558 -19.12308 -6.85724 -1.19949 -1.15837 -1.15196 -1.07581 -1.02966 -1.02694 -1.02294 -1.01723 -1.01398 -1.01183 -1.00395 -1.00116 -0.58087 -0.56900 -0.56078 -0.54806 -0.54575 -0.54276 -0.53617 -0.53383 -0.53198 -0.52832 -0.51983 -0.50121 -0.49796 -0.44306 -0.44068 -0.42867 -0.42746 -0.41849 -0.41490 -0.41209 -0.40640 -0.40295 -0.39897 -0.39237 -0.38529 -0.37786 -0.37099 -0.35961 -0.33450 -0.33281 -0.33189 -0.33016 -0.32828 -0.32758 -0.32373 -0.32178 -0.00639 0.01940 0.02468 0.02924 0.05665 0.06934 0.06955 0.07924 0.09142 0.10415 0.10923 0.11705 0.12258 0.12725 0.13075 0.13637 0.14478 0.15560 0.15758 0.16460 0.16895 0.17447 0.17825 0.18183 0.19044 0.19212 0.20221 0.20550 0.20668 0.21241 0.21998 0.22507 0.22795 0.23000 0.23900 0.24654 0.25103 0.25402 0.25929 0.25981 0.26108 0.26824 0.26974 0.27588 0.27663 0.28161 0.28703 0.29314 0.29480 0.30018 0.30527 0.31226 0.31414 0.32129 0.32740 0.33079 0.34201 0.36095 0.36430 0.37643 0.38823 0.39464 0.40854 0.42810 0.43340 0.44793 0.45303 0.46369 0.48722 0.49468 0.49880 0.50852 0.51186 0.52858 0.52977 0.53320 0.54959 0.55621 0.56016 0.56334 0.56834 0.58296 0.59248 0.60028 0.60588 0.61656 0.63324 0.64304 0.65366 0.65792 0.66680 0.68423 0.69379 0.70048 0.71262 0.77774 0.94005 0.95171 0.95641 0.96865 0.97376 0.98480 0.98882 0.99550 1.00039 1.01411 1.01910 1.02815 1.03139 1.04137 1.04707 1.05761 1.07581 1.07669 1.08423 1.08938 1.09746 1.10169 1.10796 1.11395 1.12800 1.15527 1.16351 1.18167 1.20775 1.21235 1.23128 1.24668 1.25569 1.26936 1.29501 1.30160 1.31175 1.31748 1.32560 1.33694 1.33801 1.35941 1.36596 1.36730 1.37533 1.38172 1.39364 1.40208 1.40658 1.41368 1.42202 1.43924 1.44662 1.45376 1.45876 1.46453 1.49698 1.50393 1.51301 1.51845 1.53808 1.54811 1.55877 1.56813 1.58108 1.59032 1.60877 1.61936 1.63735 1.65543 1.66082 1.66450 1.68990 1.70731 1.70802 1.72087 1.73639 1.74187 1.76455 1.78538 1.79392 1.81608 1.83893 1.84974 1.87206 1.96624 2.02429 2.04031 2.05080 2.05660 2.09884 2.12358 2.13546 2.18821 2.20058 2.21840 2.22735 2.24601 2.25480 2.28711 2.30112 2.32697 2.34669 2.35700 2.40412 2.42239 2.43896 2.45168 2.49266 2.50877 2.55501 2.57441 2.59605 2.67077 2.68658 2.70349 2.70478 2.71660 2.73689 2.75871 2.77683 2.79244 2.80192 2.82676 2.84834 2.87605 2.88831 2.95418 3.07032 3.07478 3.10021 3.10482 3.10907 3.11317 3.11685 3.12615 3.13482 3.14398 3.15046 3.15652 3.16292 3.17186 3.18268 3.18776 3.23218 3.27620 3.31107 3.32137 3.32205 3.32684 3.33977 3.34805 3.36115 3.37954 3.48386 3.52721 3.65892 3.67010 3.68195 3.71442 3.72477 3.74154 3.75903 3.78585 3.80828 3.81387 3.81690 3.84280 3.84818 3.88082 3.88849 3.89365 3.90257 3.91024 3.91917 3.92538 3.93102 3.94407 3.95078 3.95950 3.96182 3.97485 4.09673 4.21635 4.23631 4.36315 4.64862 4.67957 4.98289 4.99080 4.99690 5.01678 5.01868 5.03139 5.04369 5.14402 5.23008 5.35185 5.38455 5.41592 5.42020 5.42708 5.45883 5.48081 5.49453 5.56993 5.63594 5.64930 5.66389 5.67406 5.67880 5.68838 5.72929 5.75422 5.76347 6.33380 6.34503 6.34782 6.41380 6.42773 6.46416 6.53105 6.64568 6.67264 14.55554 49.87694 49.89185 49.91762 49.92753 49.93596 49.93715 49.94434 49.96528 49.98331 66.83378 66.84751 66.85840 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.025766 -0.447306 -0.507373 -0.476337 0.330155 0.321908 0.298208 0.431570 0.357659 0.386973 0.389562 0.367154 0.402152 0.414411 0.337703 0.326261 0.360451 0.389780 0.525416 0.456210 0.365477 0.387467 -0.780963 -0.660041 -0.746132 -0.653907 -0.802771 -0.682319 -0.699013 -0.646408 -0.771714 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 1.025766 -0.447306 -0.507373 -0.476337 -0.450807 0.048840 0.001090 0.011455 0.013791 -0.018356 0.051217 0.766788 -0.018770 -0.00000 9.49574652e-01 2.76917747e-01 1.76896481e+00 1.20617648e+02 -1.12256961e+00 1.15064253e+02 -6.78236399e-01 -7.06729229e-01 1.15052735e+02 -12.7779 -5.7979 -0.0013 -0.0009 -0.0006 8.2679 25.9573 35.2997 44.4862 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 25.6192 35.1321 44.4759 52.3069 58.4473 69.9146 80.8487 86.3819 99.8885 111.1293 112.4463 132.4863 147.3322 163.6488 167.5786 183.3791 186.3919 200.0074 209.1039 219.0655 236.1436 246.7778 256.3509 268.4546 276.0462 303.3453 308.9308 315.7780 339.7666 352.1867 371.7254 390.2062 427.0343 464.6203 477.2203 489.3013 502.5692 506.7608 510.8588 531.3887 574.4916 598.8601 649.3640 666.9513 688.9950 691.3163 726.6249 746.7520 769.4312 779.9356 802.5630 838.0931 881.4011 920.9881 948.8778 977.7320 1025.3633 1035.1947 1128.3482 1373.2868 1591.4653 1605.3322 1611.2692 1650.2846 1657.3554 1659.8631 1672.3607 1742.7055 1761.8251 2325.6078 2575.5288 2814.7558 3330.2504 3386.9418 3432.9144 3442.9148 3454.8398 3458.2136 3517.0753 3526.1761 3663.2503 3706.7299 3748.9841 3817.0726 3830.4611 3832.4714 3832.7275 7.5872 7.3575 6.9275 7.7321 7.3765 7.4947 7.0603 6.8357 6.8660 6.7823 7.1158 6.3473 5.8425 2.9137 4.6943 5.6702 3.6312 5.0639 5.1209 4.2214 5.2573 1.1474 1.5227 1.5743 3.5595 2.3060 1.2537 2.6410 4.7737 4.4413 1.2226 1.8041 1.1757 1.4406 1.4496 1.9554 1.5111 1.6858 2.6955 1.9306 1.0523 1.0586 1.0235 1.0474 1.0577 1.0328 1.4438 2.8370 1.0556 1.0657 1.0788 1.0338 3.6622 1.0632 7.5325 1.0607 9.5272 1.0590 1.5478 1.0993 1.0739 1.0772 1.0748 1.0751 1.0705 1.0697 1.0719 1.0365 1.0440 1.1211 1.1029 1.0443 1.0660 1.0657 1.0625 1.0690 1.0633 1.0625 1.0614 1.0716 1.0570 1.0669 1.0666 1.0656 1.0716 1.0672 1.0674 0.0029 0.0054 0.0081 0.0125 0.0148 0.0216 0.0272 0.0301 0.0404 0.0493 0.0530 0.0656 0.0747 0.0460 0.0777 0.1123 0.0743 0.1194 0.1319 0.1194 0.1727 0.0412 0.0590 0.0668 0.1598 0.1250 0.0705 0.1552 0.3247 0.3246 0.0995 0.1618 0.1263 0.1832 0.1945 0.2758 0.2249 0.2551 0.4145 0.3212 0.2046 0.2237 0.2543 0.2745 0.2958 0.2908 0.4491 0.9321 0.3682 0.3819 0.4094 0.4278 1.6763 0.5313 3.9959 0.5974 5.9016 0.6686 1.1611 1.2215 1.6025 1.6357 1.6440 1.7251 1.7324 1.7365 1.7663 1.8546 1.9093 3.5726 4.3106 4.8749 6.9659 7.2028 7.3774 7.4660 7.4778 7.4869 7.7354 7.8504 8.3573 8.6369 8.8321 9.1480 9.2637 9.2351 9.2387 1.5595 2.7779 1.0102 3.4875 6.8194 0.5908 2.8562 4.5625 3.9969 4.1797 3.6541 6.5781 33.1103 34.0572 3.1543 26.8354 56.4257 51.1436 13.5600 105.2919 64.9494 216.3068 116.4308 70.9900 280.1310 113.5909 154.5472 67.9500 49.4864 19.8764 96.2264 141.7904 32.5559 35.3751 9.3777 65.0311 72.3384 160.9306 65.3571 90.2786 48.4525 303.2607 73.5529 412.6027 215.8581 133.1344 89.2476 63.0941 64.6383 110.7525 210.4743 244.7427 499.4743 396.9713 668.1481 165.7601 710.5022 159.4800 325.4214 547.2648 206.2224 140.6485 123.1717 98.9084 20.5478 242.7135 206.5506 30.9113 132.0913 3899.3698 2433.9388 1693.9971 1033.5313 1345.3998 1385.2086 840.0071 472.6939 802.5007 625.1061 1133.9148 487.5854 466.9045 336.5398 109.9757 183.8683 125.1424 151.7472 0.00 -0.02 -0.09 -0.17 0.00 -0.08 0.10 -0.16 -0.04 0.11 0.13 -0.16 -0.01 -0.07 -0.09 0.02 -0.13 -0.02 0.11 -0.12 0.13 -0.04 -0.06 -0.07 -0.02 0.22 0.08 0.01 -0.09 -0.01 0.00 0.09 -0.02 0.09 0.01 0.13 -0.03 -0.02 0.17 0.05 -0.07 0.00 -0.11 0.13 0.17 -0.17 -0.01 0.48 0.02 0.07 -0.03 0.01 0.13 -0.01 -0.02 -0.03 -0.05 -0.01 0.06 -0.09 0.03 -0.05 0.03 0.05 -0.04 0.08 -0.00 -0.06 -0.08 0.00 -0.12 -0.03 -0.00 0.15 0.04 0.11 -0.06 0.15 0.05 -0.07 0.07 -0.19 0.12 0.32 0.02 0.11 -0.04 -0.05 -0.00 -0.10 0.03 -0.04 0.03 0.02 0.04 -0.01 0.23 0.02 -0.11 -0.01 0.25 0.04 -0.06 -0.10 0.01 -0.13 0.03 -0.02 0.12 0.08 -0.19 -0.11 0.11 0.04 0.11 0.00 -0.11 -0.09 0.01 0.07 0.15 -0.02 -0.08 -0.09 0.02 0.07 -0.13 0.02 0.05 -0.00 -0.00 -0.01 0.04 0.02 -0.03 -0.20 -0.10 0.18 -0.20 -0.17 0.39 0.01 -0.10 0.02 -0.04 -0.03 0.01 0.05 -0.01 -0.13 0.04 -0.04 -0.07 0.10 -0.20 0.11 -0.01 -0.08 0.05 -0.07 0.02 0.03 0.18 0.04 -0.14 -0.09 0.01 0.07 -0.14 0.02 0.05 0.07 0.02 -0.08 -0.25 -0.10 0.20 -0.01 -0.06 -0.00 0.07 -0.02 -0.10 0.07 -0.12 0.03 -0.04 -0.05 -0.03 0.02 -0.06 -0.18 -0.03 0.08 0.03 -0.05 -0.06 -0.00 -0.13 -0.19 -0.02 -0.08 0.10 -0.02 -0.10 0.05 0.18 -0.01 0.05 0.02 -0.03 0.28 0.13 -0.08 0.04 -0.04 -0.06 0.12 0.08 -0.06 0.11 0.16 0.13 -0.14 0.07 0.08 -0.16 0.08 0.15 -0.03 -0.04 0.27 0.10 -0.15 0.03 0.01 -0.12 0.07 0.11 -0.04 0.06 -0.08 0.07 0.09 0.05 -0.04 -0.13 -0.10 -0.11 -0.11 -0.02 -0.00 -0.09 -0.16 0.02 -0.06 0.08 -0.01 -0.06 0.24 0.11 -0.10 0.05 0.17 0.10 -0.16 0.09 0.28 -0.02 -0.03 0.11 0.06 -0.10 0.02 0.02 0.03 -0.10 -0.04 -0.09 -0.14 -0.05 0.01 -0.15 -0.05 -0.01 -0.20 -0.03 -0.06 -0.17 -0.03 0.12 -0.01 -0.06 0.03 0.14 -0.20 0.02 0.02 0.24 -0.13 0.09 -0.13 -0.04 0.02 -0.02 -0.12 0.14 -0.11 0.01 -0.01 0.04 -0.05 -0.02 0.21 -0.10 0.07 -0.07 -0.03 0.06 -0.08 -0.03 -0.06 -0.02 0.05 0.06 0.07 0.05 0.19 0.10 0.13 0.09 0.08 0.05 0.06 -0.08 -0.06 0.08 0.02 -0.02 0.27 0.11 0.11 0.20 0.14 0.04 -0.04 -0.07 -0.01 0.11 -0.18 -0.01 -0.01 0.09 -0.06 0.01 0.25 -0.11 0.09 -0.08 -0.05 0.03 -0.02 0.02 0.11 0.08 0.10 0.06 -0.06 -0.07 0.27 0.13 0.11 0.01 0.03 0.09 -0.04 0.04 -0.05 0.11 0.08 0.23 0.07 0.11 0.01 -0.17 -0.13 0.09 0.04 -0.07 -0.24 0.14 0.10 0.02 -0.08 -0.13 -0.12 -0.01 -0.15 0.06 0.02 0.01 -0.21 -0.08 -0.14 0.12 0.12 0.10 0.02 -0.06 -0.07 0.01 -0.11 -0.08 0.09 0.03 0.10 -0.08 0.03 0.11 -0.10 -0.04 -0.08 -0.02 -0.07 -0.14 -0.05 -0.10 -0.17 -0.09 -0.10 -0.18 -0.10 0.12 0.12 -0.04 0.10 0.13 -0.07 -0.10 -0.09 0.17 0.00 -0.04 -0.22 -0.06 -0.12 0.07 0.16 0.15 0.01 -0.06 -0.08 0.02 0.05 0.10 -0.05 -0.10 -0.12 -0.03 -0.10 -0.18 -0.10 0.07 0.13 -0.11 0.05 0.03 0.00 -0.00 0.03 -0.14 -0.04 0.09 -0.08 0.02 0.12 0.22 0.28 -0.17 0.04 0.03 -0.01 -0.15 -0.13 0.03 0.06 -0.10 -0.02 -0.08 0.22 -0.01 0.08 0.04 -0.04 0.01 0.22 -0.08 0.05 -0.03 -0.13 0.02 -0.10 -0.12 0.00 -0.04 -0.11 -0.01 -0.03 0.10 -0.06 -0.01 0.15 -0.14 -0.08 0.10 0.04 -0.02 0.13 0.08 -0.15 -0.06 -0.08 -0.14 0.05 -0.05 0.01 -0.10 0.23 -0.06 -0.09 0.12 0.22 -0.13 0.01 0.06 -0.03 -0.09 0.22 -0.05 0.06 -0.14 -0.11 -0.00 -0.09 -0.11 -0.01 0.01 0.10 -0.08 -0.10 0.15 0.01 -0.16 -0.01 -0.08 -0.02 -0.10 0.17 0.02 -0.01 -0.06 -0.04 -0.00 -0.00 -0.05 -0.08 -0.17 0.00 0.03 0.05 0.17 0.08 -0.06 -0.09 0.06 -0.03 -0.07 0.22 0.23 0.07 -0.03 0.02 -0.05 -0.14 0.30 -0.09 0.05 -0.11 0.09 -0.08 0.19 0.04 0.13 0.18 0.02 0.02 -0.12 0.03 0.01 -0.14 -0.08 0.01 -0.01 -0.09 -0.02 0.09 0.02 -0.15 0.03 0.10 -0.15 0.10 0.07 -0.02 -0.00 0.06 -0.14 0.04 -0.09 0.04 -0.12 -0.08 0.12 -0.02 0.17 0.01 -0.10 -0.09 0.06 -0.03 0.05 -0.08 0.32 -0.03 0.21 0.16 0.02 0.01 -0.12 -0.12 0.01 -0.04 0.06 -0.16 0.05 0.11 -0.08 0.04 -0.08 0.10 -0.12 0.01 -0.02 -0.03 0.05 -0.03 0.05 -0.01 -0.05 -0.08 -0.00 -0.07 -0.04 0.00 0.13 -0.05 -0.09 -0.01 -0.15 -0.04 0.03 -0.01 -0.03 0.04 -0.16 -0.10 -0.13 0.05 -0.10 0.00 -0.12 -0.05 -0.10 0.01 -0.05 -0.05 -0.00 0.13 0.04 0.14 0.22 0.06 0.04 0.17 -0.02 0.12 0.23 0.04 0.05 -0.14 -0.01 0.14 -0.22 0.02 0.09 0.03 0.10 -0.13 -0.04 0.05 -0.14 -0.02 0.15 0.27 -0.09 0.10 0.10 0.03 0.05 -0.07 -0.10 -0.02 -0.19 -0.06 -0.13 0.04 -0.03 0.02 -0.02 0.19 0.06 0.09 0.25 -0.02 0.16 -0.21 0.01 0.10 0.01 0.08 -0.19 -0.10 0.12 0.16 0.03 0.05 -0.06 0.12 0.04 0.06 -0.03 0.03 -0.14 -0.01 -0.05 -0.06 0.13 0.07 -0.06 0.06 -0.20 -0.06 -0.07 0.16 0.02 -0.18 -0.22 0.04 -0.08 0.06 0.05 0.05 -0.09 -0.01 0.01 0.11 -0.01 -0.05 0.09 0.02 -0.14 0.13 0.26 -0.16 0.10 0.18 0.11 0.01 0.03 0.02 0.01 -0.21 0.03 -0.02 -0.07 0.07 -0.05 -0.04 -0.15 -0.11 0.11 -0.12 -0.16 0.02 0.13 -0.14 -0.06 0.08 -0.04 -0.04 0.05 0.15 -0.10 0.02 -0.15 -0.00 -0.00 0.07 0.06 -0.08 0.10 0.01 -0.17 0.10 0.29 0.11 0.01 0.05 0.01 -0.03 -0.08 -0.17 -0.21 0.04 0.13 -0.07 -0.07 0.03 0.01 0.01 0.04 0.01 0.05 0.08 -0.01 0.05 0.07 0.01 -0.09 0.01 -0.04 0.02 -0.12 0.00 -0.22 -0.16 0.02 -0.06 0.02 -0.22 0.00 0.04 0.02 -0.14 -0.12 -0.02 -0.14 0.05 0.14 -0.06 -0.11 -0.03 -0.09 0.01 0.01 -0.04 -0.09 -0.03 0.01 -0.01 0.02 -0.05 -0.04 -0.03 0.03 0.18 0.04 0.15 0.25 0.06 0.18 0.02 -0.21 0.03 0.08 -0.16 0.04 -0.19 0.11 0.15 -0.20 0.09 0.08 -0.03 0.04 0.02 -0.11 0.00 -0.17 0.05 0.11 -0.09 -0.16 -0.03 -0.09 -0.02 -0.03 -0.02 -0.05 0.02 -0.03 0.27 0.05 0.19 0.03 -0.26 0.02 -0.19 0.10 0.15 -0.03 0.07 -0.04 0.09 0.05 -0.11 -0.12 0.17 -0.08 -0.13 -0.02 0.10 0.02 0.03 -0.03 -0.14 -0.12 0.08 0.37 -0.47 0.00 -0.01 -0.14 -0.02 -0.06 -0.05 -0.10 -0.14 -0.11 -0.02 -0.02 0.02 -0.10 0.15 -0.05 0.12 0.01 0.06 -0.01 -0.02 0.05 0.00 -0.06 0.02 0.04 0.01 0.09 -0.01 0.05 0.00 0.06 0.06 -0.02 0.04 0.03 -0.04 -0.01 0.02 -0.06 -0.00 -0.10 0.17 -0.04 0.07 0.02 0.07 0.01 0.04 -0.04 -0.15 -0.12 0.01 -0.03 -0.01 -0.08 0.36 -0.19 0.18 -0.00 0.05 -0.00 -0.00 0.03 -0.00 0.07 -0.02 0.07 0.03 -0.10 -0.03 -0.09 0.07 0.01 -0.04 -0.00 -0.01 -0.13 0.00 0.12 -0.09 -0.07 -0.06 -0.07 0.00 0.04 0.09 0.00 0.01 0.13 0.34 -0.49 0.13 -0.19 0.03 0.02 0.10 0.03 -0.05 0.09 -0.02 0.17 0.21 -0.12 0.00 0.06 -0.08 0.08 -0.05 0.06 -0.03 -0.02 0.07 -0.05 -0.03 0.04 0.03 -0.12 0.05 -0.00 -0.11 -0.07 0.00 -0.01 -0.03 0.02 -0.02 -0.02 -0.05 -0.09 0.05 -0.02 -0.09 0.04 0.06 -0.01 0.10 0.01 -0.01 0.03 0.02 0.05 -0.03 0.24 0.31 -0.24 -0.01 0.05 -0.05 0.13 -0.10 0.08 -0.04 -0.03 0.07 0.02 -0.11 0.01 0.01 -0.02 -0.02 -0.04 -0.07 0.08 -0.00 -0.00 0.01 0.01 -0.08 0.00 0.15 -0.11 0.11 -0.02 -0.06 -0.03 -0.02 -0.16 0.03 0.02 0.00 0.00 0.03 0.07 -0.06 0.02 -0.04 -0.02 0.01 0.04 0.03 -0.09 0.08 -0.03 0.04 0.04 -0.00 -0.08 0.04 -0.06 -0.02 0.01 -0.00 -0.00 -0.02 -0.05 -0.04 -0.11 -0.13 -0.23 0.44 -0.11 0.05 0.58 0.11 -0.02 -0.01 0.02 -0.06 -0.02 -0.02 -0.05 -0.07 0.01 -0.02 -0.01 0.03 -0.01 -0.01 -0.04 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.05 0.06 -0.03 -0.08 0.05 -0.05 0.01 -0.01 0.01 -0.01 -0.11 -0.07 -0.02 0.43 0.01 -0.04 -0.02 0.01 -0.03 -0.00 0.04 0.00 -0.01 -0.02 0.01 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 0.01 0.02 0.02 0.03 -0.01 0.00 0.08 -0.01 -0.04 -0.02 -0.02 0.00 0.03 -0.08 -0.04 -0.03 0.04 -0.01 0.12 -0.08 0.10 -0.02 0.02 -0.03 -0.00 0.01 -0.01 -0.02 -0.02 -0.01 0.01 -0.00 -0.00 0.03 -0.03 0.02 0.03 -0.02 0.00 0.06 0.10 0.27 -0.08 0.01 0.12 -0.07 -0.01 -0.07 -0.08 0.08 0.04 -0.42 -0.02 -0.70 -0.05 0.00 -0.10 0.02 -0.00 0.00 0.13 -0.04 0.04 -0.02 0.02 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 -0.02 0.04 -0.03 0.04 -0.04 0.04 0.23 -0.05 -0.01 -0.05 -0.07 -0.01 -0.18 0.06 -0.03 0.01 0.01 -0.02 -0.05 0.03 -0.04 -0.03 0.07 0.06 0.13 0.14 -0.08 0.03 -0.03 -0.02 0.02 -0.01 0.00 -0.07 0.05 -0.01 0.02 -0.14 0.60 0.12 -0.04 0.00 -0.06 -0.15 0.17 -0.14 -0.02 -0.03 -0.07 0.01 0.06 0.03 0.02 0.08 0.05 0.06 -0.03 0.03 -0.06 -0.10 -0.04 -0.07 -0.13 0.07 -0.28 -0.15 -0.06 0.12 0.05 0.01 0.08 -0.17 0.03 0.09 0.06 0.09 0.03 0.02 -0.04 0.12 -0.08 0.01 -0.05 -0.01 -0.02 -0.14 0.25 -0.08 -0.02 -0.03 -0.07 -0.00 0.08 0.05 -0.04 -0.03 -0.04 -0.17 -0.16 0.04 0.12 -0.04 0.03 0.03 0.03 0.01 -0.01 -0.11 0.01 -0.03 -0.12 -0.13 0.01 -0.08 0.04 -0.01 -0.08 0.04 -0.08 -0.10 -0.00 0.06 0.05 -0.11 -0.01 0.01 0.05 0.06 -0.06 -0.08 0.08 -0.30 -0.17 0.09 -0.02 0.04 0.01 -0.11 0.01 -0.01 0.08 0.05 -0.07 0.31 0.14 -0.10 0.35 0.18 0.02 0.09 0.03 -0.13 0.06 -0.23 0.05 0.03 -0.02 0.10 0.05 0.01 0.14 0.19 -0.07 0.07 -0.00 -0.04 -0.16 -0.01 -0.07 -0.10 -0.00 0.06 -0.03 -0.15 0.02 0.11 0.03 -0.01 0.03 -0.07 -0.03 0.00 0.07 0.05 -0.09 0.34 0.16 -0.05 0.10 -0.04 0.08 0.05 -0.02 0.10 0.01 -0.09 -0.10 -0.00 0.03 -0.05 -0.01 -0.00 -0.02 -0.02 -0.03 -0.03 0.02 0.03 -0.06 -0.06 -0.06 -0.10 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.02 0.02 -0.00 0.00 0.12 0.52 0.48 0.00 0.02 -0.03 0.16 0.02 0.17 0.18 -0.28 -0.13 -0.01 0.07 0.00 -0.03 0.07 0.02 -0.04 0.04 0.00 0.00 0.07 -0.02 0.01 0.00 0.06 -0.03 -0.02 0.04 0.03 0.03 -0.00 0.02 -0.04 0.02 0.06 0.18 -0.08 0.13 0.03 -0.14 -0.08 -0.01 -0.00 -0.01 0.01 -0.02 0.15 0.05 0.21 0.02 -0.18 -0.16 -0.01 0.07 0.01 0.00 0.04 0.01 -0.03 -0.00 0.04 0.03 -0.01 0.00 0.07 0.07 -0.04 -0.01 0.03 -0.01 0.02 0.03 0.06 -0.02 0.03 -0.02 -0.01 -0.00 -0.04 -0.00 0.03 -0.01 0.06 -0.02 0.01 0.01 0.00 -0.01 0.06 -0.03 -0.07 0.00 0.10 0.09 0.09 -0.08 0.12 0.01 -0.01 0.03 0.03 -0.02 -0.02 0.11 -0.04 0.40 0.13 -0.20 0.07 -0.01 0.03 -0.10 -0.29 -0.11 -0.42 -0.02 -0.02 -0.01 -0.07 0.02 -0.03 0.18 -0.01 -0.02 0.11 0.01 -0.08 -0.21 0.13 -0.16 -0.05 0.01 0.00 -0.02 0.05 -0.01 0.10 -0.05 0.04 0.01 -0.02 0.03 0.03 0.02 -0.03 0.15 -0.18 0.27 -0.19 0.03 -0.20 -0.05 0.00 -0.03 0.09 0.02 -0.08 -0.11 0.04 0.03 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.16 0.06 -0.03 -0.04 -0.02 0.06 -0.02 0.08 0.01 0.02 -0.24 -0.16 -0.20 0.12 -0.29 -0.01 -0.04 -0.02 -0.07 0.02 0.08 0.05 0.05 0.17 0.06 -0.00 0.05 0.01 0.02 -0.04 -0.14 -0.05 -0.20 0.13 0.10 0.25 -0.01 0.07 0.13 0.05 0.05 0.04 0.03 0.07 0.01 0.31 -0.33 -0.01 0.13 0.02 -0.03 -0.00 -0.01 0.00 -0.22 0.09 -0.11 0.00 -0.05 -0.06 -0.07 -0.07 0.10 0.07 -0.00 0.12 -0.09 0.02 -0.09 0.00 0.09 0.19 0.03 0.06 0.00 0.27 -0.08 -0.14 -0.04 0.01 -0.00 -0.02 0.00 0.00 -0.02 0.04 0.03 -0.04 -0.04 -0.09 -0.00 -0.04 0.01 -0.05 0.01 -0.00 -0.02 0.16 0.21 0.04 0.02 0.07 0.41 0.47 0.09 -0.05 -0.06 -0.01 0.24 0.03 -0.01 0.12 0.06 0.14 0.03 -0.00 -0.05 -0.01 0.00 -0.01 -0.02 0.01 -0.02 0.05 0.02 0.12 -0.05 -0.01 0.08 -0.17 -0.12 -0.04 0.05 -0.00 0.04 0.04 -0.13 0.07 -0.11 -0.22 -0.05 -0.12 -0.05 0.12 -0.05 0.01 -0.00 -0.03 -0.02 -0.04 0.27 0.02 -0.17 0.03 0.15 0.10 0.00 0.00 -0.02 0.01 0.01 0.01 -0.17 -0.06 0.05 0.07 -0.03 0.07 -0.04 -0.10 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.03 -0.03 0.01 0.12 -0.08 0.06 -0.18 0.08 0.27 0.01 -0.03 -0.01 0.10 0.16 -0.01 0.11 0.04 0.06 0.03 -0.02 -0.06 -0.10 -0.07 0.23 0.00 -0.01 -0.03 -0.01 -0.00 0.00 0.01 0.00 -0.01 0.03 -0.02 0.09 0.07 0.09 -0.09 -0.01 -0.11 -0.21 0.02 -0.01 -0.02 0.01 -0.05 -0.02 -0.01 0.44 -0.21 0.20 0.27 -0.08 0.00 0.00 -0.00 0.07 -0.04 0.05 0.04 -0.07 -0.14 -0.23 -0.16 0.23 -0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.02 -0.05 -0.09 0.02 -0.03 -0.01 0.09 0.31 -0.03 -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 -0.03 0.00 0.00 -0.01 -0.02 0.01 -0.02 -0.02 -0.01 0.00 0.02 -0.01 -0.10 -0.04 0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.08 -0.02 -0.06 0.01 0.01 0.05 0.24 0.03 -0.17 0.22 -0.33 0.84 -0.01 0.01 0.00 -0.00 0.02 0.01 0.01 -0.01 0.04 0.01 -0.01 0.01 -0.03 0.01 -0.04 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.02 -0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 0.01 0.03 -0.00 0.02 -0.07 -0.02 0.02 -0.01 -0.00 -0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.02 0.04 -0.04 0.01 -0.06 0.06 -0.04 -0.01 0.15 0.10 -0.04 -0.01 -0.05 -0.14 0.71 0.44 -0.05 0.00 0.04 -0.04 -0.02 -0.07 0.08 -0.18 0.06 -0.00 -0.00 -0.00 -0.01 0.00 0.02 0.04 0.00 -0.02 0.03 -0.06 0.11 0.12 0.06 -0.00 0.01 -0.00 -0.11 -0.02 -0.01 -0.02 -0.02 0.06 -0.06 -0.15 -0.08 -0.21 -0.02 -0.00 0.08 0.01 -0.00 -0.00 -0.03 0.04 0.01 -0.06 -0.10 -0.04 0.01 0.03 -0.00 -0.01 0.00 0.01 -0.00 0.00 -0.01 0.08 0.00 -0.00 -0.04 0.01 -0.05 0.03 -0.03 0.05 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.04 -0.05 0.01 0.10 -0.03 0.07 -0.02 0.01 0.04 0.02 -0.10 -0.09 -0.00 0.18 0.08 0.07 0.08 -0.11 0.02 0.02 -0.03 0.02 -0.03 0.02 -0.01 -0.02 0.01 -0.00 -0.01 0.02 0.06 0.01 -0.04 0.02 -0.07 0.10 -0.10 -0.05 0.01 -0.02 0.02 0.07 -0.01 -0.00 -0.08 -0.04 0.06 -0.03 0.49 -0.08 0.75 -0.04 0.02 -0.00 -0.00 -0.00 0.00 0.03 0.03 0.09 0.02 -0.00 -0.03 -0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.03 -0.02 0.06 -0.02 -0.01 -0.09 -0.06 0.01 -0.09 0.00 -0.00 -0.00 0.01 -0.00 -0.03 0.01 -0.02 0.00 -0.00 0.01 0.03 -0.04 0.09 -0.01 0.14 -0.19 0.02 -0.02 0.04 0.05 0.06 0.13 0.26 -0.14 0.37 0.26 0.10 -0.08 -0.14 -0.05 -0.03 -0.04 0.02 -0.11 0.03 0.04 0.04 -0.01 0.01 0.02 -0.02 -0.06 -0.01 0.06 -0.03 0.07 -0.11 -0.08 0.14 -0.05 0.01 0.14 0.00 -0.02 0.00 0.18 0.08 0.03 0.20 0.24 -0.05 0.41 -0.06 0.04 0.01 0.00 0.01 -0.01 0.06 -0.17 -0.15 -0.06 -0.10 -0.01 -0.01 0.01 -0.00 0.03 0.02 -0.01 -0.02 -0.01 -0.01 0.00 0.14 -0.01 0.03 0.05 0.23 -0.09 0.02 -0.11 0.01 0.01 0.00 -0.01 0.01 0.08 -0.03 0.06 -0.03 0.03 0.01 -0.07 0.35 -0.56 0.08 -0.03 0.03 0.03 0.01 0.03 0.00 0.11 -0.05 -0.03 -0.20 -0.03 0.03 -0.02 -0.02 -0.04 -0.01 0.01 -0.11 0.02 -0.04 0.00 -0.03 -0.10 -0.10 -0.10 -0.01 0.12 -0.30 -0.04 0.11 0.14 0.33 0.11 0.01 0.05 0.02 -0.01 0.11 0.03 0.20 0.01 -0.06 0.16 -0.10 0.00 -0.00 -0.03 -0.02 0.00 -0.00 0.01 0.02 -0.06 0.02 -0.01 0.01 0.02 -0.04 -0.04 0.02 0.01 -0.01 -0.01 -0.11 -0.02 0.01 0.02 -0.03 0.01 -0.05 0.11 -0.03 0.16 -0.04 -0.03 0.00 -0.01 -0.02 0.01 0.01 -0.00 -0.01 0.01 -0.04 0.04 -0.03 0.02 -0.01 -0.01 0.02 -0.11 0.22 -0.03 0.01 -0.00 -0.02 -0.01 -0.00 0.00 -0.04 -0.03 -0.01 0.04 0.00 -0.01 0.01 0.02 0.01 -0.00 -0.01 0.03 -0.00 0.01 -0.00 0.09 -0.06 -0.06 0.08 0.01 0.04 -0.55 -0.08 0.27 0.26 0.58 0.32 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 0.02 -0.02 0.00 -0.02 0.01 -0.01 0.01 -0.01 0.00 0.00 0.01 0.03 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.02 0.01 0.04 -0.01 -0.05 -0.06 -0.00 -0.01 0.00 -0.03 -0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.00 -0.05 0.03 -0.07 0.01 -0.02 0.01 0.07 -0.42 0.62 -0.10 -0.02 0.06 0.01 -0.01 -0.07 -0.03 0.09 -0.15 -0.04 0.12 0.06 0.05 -0.02 0.04 -0.03 -0.04 -0.06 0.13 -0.05 -0.00 -0.01 -0.05 0.01 0.00 -0.03 -0.06 -0.16 0.20 0.02 -0.05 -0.05 -0.20 -0.05 0.02 0.11 0.01 -0.03 0.11 -0.02 0.15 -0.05 -0.06 0.14 -0.17 0.01 0.00 -0.10 -0.01 -0.04 0.02 0.03 -0.03 0.07 -0.02 -0.01 0.07 0.07 -0.02 -0.04 -0.00 -0.00 0.00 -0.01 -0.06 -0.06 -0.02 0.02 0.01 0.04 -0.08 0.14 -0.04 0.12 -0.14 -0.03 0.01 -0.01 -0.01 -0.00 -0.02 0.00 -0.04 -0.02 -0.00 -0.00 0.03 0.02 0.00 -0.03 -0.02 0.31 -0.38 0.08 -0.02 0.05 -0.05 0.01 0.13 0.06 -0.10 -0.19 0.05 -0.22 -0.05 -0.00 -0.01 0.05 0.08 0.02 0.05 -0.15 0.08 -0.05 0.02 0.23 0.19 0.01 0.10 0.13 0.06 0.04 0.01 0.05 -0.10 -0.03 -0.16 -0.08 0.11 -0.05 0.02 0.09 0.02 -0.19 -0.22 0.10 -0.08 -0.17 0.05 0.02 0.03 0.00 0.04 -0.03 -0.01 0.03 -0.03 0.00 -0.00 0.08 0.11 -0.02 -0.01 0.01 0.00 -0.00 -0.00 0.30 0.13 -0.08 -0.04 0.01 -0.03 -0.11 0.12 -0.06 -0.13 -0.23 0.06 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 -0.18 0.02 -0.05 0.12 0.10 0.17 -0.09 -0.19 -0.00 0.29 0.29 0.05 -0.04 0.02 -0.00 0.01 0.37 0.17 0.02 0.01 -0.01 -0.37 -0.13 -0.07 -0.03 -0.05 0.02 0.04 0.10 -0.30 0.21 -0.10 0.04 -0.06 -0.03 0.03 0.06 -0.05 -0.14 0.10 0.04 -0.15 -0.03 -0.12 0.00 -0.04 -0.04 -0.00 0.04 0.02 0.08 0.04 0.05 -0.02 0.02 -0.01 0.00 0.02 0.15 -0.01 0.12 -0.08 -0.04 0.21 0.08 -0.11 -0.01 -0.02 -0.01 -0.03 0.01 -0.00 -0.00 -0.01 -0.01 -0.06 -0.04 0.02 0.01 0.03 0.02 0.01 0.00 0.00 0.03 0.02 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.00 0.04 -0.00 -0.01 -0.00 -0.04 -0.02 -0.00 0.04 0.03 -0.01 -0.06 0.01 -0.14 0.09 -0.11 0.06 0.59 0.20 0.01 -0.00 -0.00 -0.11 -0.11 -0.07 -0.07 -0.13 0.10 0.03 0.01 -0.11 0.29 -0.08 0.06 -0.00 0.00 -0.00 -0.03 -0.01 0.01 0.01 -0.01 0.03 0.00 -0.00 0.01 -0.10 -0.07 -0.01 0.00 0.05 0.10 0.01 0.00 -0.01 0.01 0.01 0.00 0.09 0.42 0.02 0.32 -0.21 -0.14 -0.06 0.02 0.01 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 -0.00 -0.02 -0.04 -0.01 0.02 -0.02 -0.00 -0.04 -0.02 0.07 -0.05 0.10 -0.03 0.06 -0.01 -0.06 -0.36 0.49 -0.09 -0.12 0.08 -0.10 0.12 0.16 -0.16 -0.01 -0.03 0.02 0.32 0.12 0.04 -0.06 -0.11 0.08 -0.11 -0.19 0.23 -0.10 0.10 -0.03 0.00 -0.02 -0.01 0.10 0.02 -0.04 -0.05 0.00 -0.02 0.01 0.04 0.00 -0.04 0.01 -0.02 -0.05 0.04 -0.02 -0.02 0.02 0.02 -0.00 0.01 0.02 0.08 0.31 0.03 0.25 -0.15 -0.08 0.07 -0.10 0.02 -0.00 -0.00 -0.00 -0.04 -0.00 -0.01 0.00 -0.00 0.01 0.00 0.02 0.00 -0.00 0.00 -0.00 0.01 0.02 0.01 -0.01 -0.02 0.01 -0.01 -0.03 -0.01 0.02 0.01 -0.01 -0.01 0.02 -0.03 0.03 -0.03 0.01 -0.02 -0.03 0.02 0.19 -0.26 0.03 -0.11 0.08 -0.09 0.07 -0.33 -0.35 0.00 -0.00 -0.00 0.10 0.18 0.11 -0.06 -0.10 0.09 -0.01 0.05 0.13 -0.37 0.29 -0.09 0.01 0.01 -0.00 -0.05 -0.01 0.03 0.02 0.00 0.00 -0.01 -0.01 -0.00 -0.09 -0.07 -0.01 -0.03 0.06 0.07 0.01 -0.02 0.00 0.02 0.02 0.00 0.08 0.39 -0.01 0.24 -0.17 -0.18 -0.01 0.04 -0.00 -0.00 0.01 -0.00 0.01 -0.03 -0.00 -0.02 0.03 0.02 0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.03 -0.00 0.04 0.03 -0.02 -0.04 0.06 0.00 0.07 -0.01 -0.05 -0.02 -0.06 0.04 0.04 -0.27 -0.04 -0.05 0.03 -0.04 0.23 0.49 -0.21 0.01 -0.01 0.01 0.38 -0.05 -0.05 -0.02 -0.06 -0.01 -0.10 -0.17 0.27 -0.14 -0.13 0.01 0.00 -0.03 -0.02 -0.03 0.00 0.09 -0.00 0.01 -0.07 -0.01 -0.02 -0.02 0.13 0.18 -0.01 -0.04 -0.09 -0.22 0.00 -0.02 -0.00 0.01 0.02 0.01 -0.02 -0.21 0.05 0.01 0.07 0.29 -0.03 0.01 0.02 0.00 -0.01 0.01 -0.03 0.01 0.01 0.01 -0.03 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 0.01 0.05 -0.02 -0.01 0.08 0.02 0.06 -0.02 -0.05 -0.04 -0.05 0.01 -0.09 -0.08 -0.06 0.23 -0.14 0.27 -0.22 -0.20 0.35 -0.00 0.03 -0.01 0.20 0.03 -0.01 0.11 0.25 -0.08 -0.07 -0.22 0.08 0.35 0.11 0.00 -0.00 -0.12 -0.04 0.06 0.02 0.14 -0.05 0.02 -0.21 -0.02 -0.02 -0.03 -0.08 -0.12 0.01 -0.07 0.10 0.09 -0.00 -0.02 0.00 0.02 -0.01 -0.02 -0.01 0.19 -0.07 -0.04 -0.08 -0.31 -0.00 -0.05 0.03 -0.01 0.01 -0.01 -0.03 -0.00 -0.01 -0.00 0.01 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.01 0.01 0.01 0.00 -0.00 -0.01 0.00 0.00 -0.02 0.02 0.05 -0.06 -0.04 -0.07 -0.07 0.04 0.05 0.09 -0.04 0.07 -0.01 0.08 -0.07 -0.11 -0.11 0.23 -0.12 0.33 0.02 0.06 -0.01 0.01 0.07 -0.03 0.02 0.01 0.01 0.11 0.23 -0.09 0.01 0.02 0.02 0.02 0.04 -0.00 0.03 0.36 0.10 -0.27 -0.03 -0.25 0.17 -0.03 0.54 0.03 0.01 0.06 -0.03 -0.09 0.02 -0.01 0.05 0.08 0.01 -0.07 -0.00 0.02 -0.00 -0.04 -0.04 0.08 -0.06 0.01 -0.04 -0.09 -0.10 0.03 -0.06 -0.01 0.00 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.00 0.07 -0.02 0.00 -0.06 -0.06 -0.02 -0.03 0.06 -0.04 -0.02 -0.00 0.11 0.10 0.31 -0.14 0.46 0.20 0.27 -0.26 0.02 0.09 -0.05 -0.18 0.02 0.02 0.15 0.31 -0.13 0.05 0.20 -0.04 -0.20 -0.02 -0.00 -0.02 -0.16 -0.03 0.09 0.00 0.14 -0.09 0.02 -0.23 -0.01 0.02 -0.02 -0.02 -0.05 0.01 0.07 0.00 0.09 -0.02 -0.01 -0.04 -0.02 -0.06 -0.02 -0.06 0.08 -0.09 0.08 -0.05 0.03 0.00 0.05 0.08 -0.01 0.02 -0.02 0.01 -0.01 -0.00 0.01 -0.01 0.02 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 0.01 -0.06 -0.02 0.03 0.05 -0.03 -0.04 -0.06 -0.03 0.08 -0.03 0.05 -0.06 0.34 -0.10 0.13 0.18 -0.08 0.24 0.03 0.16 0.04 0.01 0.03 -0.02 0.50 0.01 -0.03 0.09 0.18 -0.08 -0.15 -0.34 0.27 0.09 0.05 -0.01 0.01 0.16 0.04 -0.11 -0.02 -0.13 0.08 -0.02 0.25 0.01 -0.00 0.02 0.06 0.06 0.01 -0.12 0.01 -0.15 0.01 -0.05 0.00 0.03 0.02 -0.02 -0.01 0.05 -0.01 0.02 -0.04 -0.04 0.08 0.05 -0.03 -0.00 0.01 -0.01 -0.05 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.01 -0.00 -0.01 -0.00 -0.01 -0.01 0.01 0.07 -0.01 0.09 -0.08 0.01 -0.10 -0.09 0.01 -0.06 0.14 -0.11 -0.00 0.10 -0.04 0.14 -0.24 0.12 -0.34 -0.26 -0.27 0.40 -0.00 -0.06 0.03 0.21 -0.04 -0.04 -0.11 -0.24 0.09 -0.07 -0.13 0.13 0.35 0.00 0.02 0.02 0.07 0.01 -0.10 -0.03 -0.02 0.04 0.00 0.15 0.00 0.02 0.01 0.00 0.01 -0.00 -0.08 0.02 -0.06 0.02 -0.02 0.02 0.03 0.06 0.01 0.05 -0.06 0.07 -0.11 0.04 -0.10 -0.01 0.13 0.11 0.01 -0.01 0.02 -0.03 0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 -0.00 0.01 0.06 0.03 0.02 0.13 -0.01 -0.01 -0.06 -0.02 -0.05 -0.06 -0.06 -0.12 0.11 0.04 0.00 -0.00 0.00 0.05 0.05 -0.08 -0.01 0.02 -0.01 -0.21 -0.00 0.01 0.00 0.00 0.01 0.05 0.13 -0.11 -0.09 -0.04 0.01 0.02 0.38 0.11 -0.26 -0.03 -0.26 0.26 -0.03 0.66 0.01 -0.04 0.05 -0.02 -0.06 0.01 0.03 0.02 0.08 0.01 -0.04 0.01 0.01 0.01 -0.02 -0.01 -0.02 -0.01 0.01 0.01 0.04 0.05 -0.09 0.10 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 0.01 -0.03 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.03 0.02 -0.00 -0.03 0.12 0.29 -0.09 -0.17 0.08 0.09 0.08 -0.04 -0.12 -0.05 -0.01 -0.03 -0.06 0.02 0.03 0.06 -0.08 0.06 0.03 -0.00 -0.04 -0.00 0.05 0.01 -0.00 -0.00 0.01 -0.00 0.04 0.01 0.00 0.02 0.30 0.52 -0.04 0.11 -0.32 -0.47 -0.04 -0.00 -0.08 -0.07 -0.05 0.04 0.08 0.19 0.08 0.14 -0.10 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 0.00 0.02 -0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.00 -0.01 -0.00 -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 0.01 -0.01 -0.26 0.43 0.58 -0.02 -0.03 0.03 0.17 0.22 -0.10 0.07 0.02 -0.00 -0.14 -0.32 0.10 -0.02 -0.04 0.04 0.00 -0.08 0.02 -0.03 0.01 0.04 -0.06 0.01 0.07 -0.01 -0.00 -0.02 0.01 0.01 0.01 -0.10 -0.19 0.02 0.01 0.10 0.20 -0.06 -0.13 -0.12 -0.03 -0.05 -0.02 0.00 -0.11 0.01 -0.03 0.06 0.09 0.01 0.00 -0.01 0.03 -0.00 -0.03 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.02 -0.02 0.00 0.01 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.27 0.24 -0.07 -0.03 -0.02 -0.00 0.02 0.12 0.48 0.01 -0.02 -0.04 -0.01 -0.01 0.00 0.15 0.13 -0.11 -0.17 -0.00 -0.03 -0.07 0.01 -0.17 -0.01 0.01 -0.02 0.44 -0.16 0.26 -0.09 0.04 -0.03 0.10 -0.10 0.16 0.13 -0.14 -0.32 0.07 0.00 0.11 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.02 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.09 0.08 -0.02 0.03 0.01 0.00 0.01 0.05 0.18 -0.01 0.01 0.03 0.01 0.00 -0.00 -0.03 -0.47 -0.15 0.34 0.02 0.38 0.26 -0.01 0.55 -0.05 -0.07 -0.06 0.12 -0.05 0.07 0.09 -0.02 0.07 -0.01 0.08 0.00 -0.03 -0.13 -0.06 0.02 -0.01 0.03 -0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.02 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.02 -0.06 0.05 -0.01 0.10 0.23 -0.08 0.00 0.05 -0.02 -0.04 0.09 0.07 -0.02 -0.05 0.01 0.01 0.03 -0.02 0.25 0.77 -0.19 -0.08 0.02 0.10 0.06 -0.00 -0.10 -0.02 -0.00 -0.03 0.01 0.01 0.02 0.10 0.02 0.04 0.16 -0.07 0.05 -0.04 0.07 -0.04 -0.07 -0.10 0.00 -0.01 -0.18 0.04 -0.21 0.06 -0.16 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.02 0.00 -0.00 -0.05 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.07 -0.09 0.03 0.02 -0.04 -0.05 -0.05 -0.05 0.08 -0.10 0.08 -0.02 0.15 0.02 -0.01 0.02 0.09 0.23 -0.05 0.16 0.22 -0.03 -0.23 0.06 -0.21 0.07 0.25 0.23 -0.01 -0.35 -0.06 -0.00 -0.08 0.04 0.03 0.06 -0.02 0.01 -0.01 0.40 -0.13 0.24 -0.07 0.27 -0.07 -0.19 -0.29 0.02 0.02 0.03 0.01 0.03 -0.01 0.03 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.01 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.07 0.00 0.05 0.02 -0.04 -0.07 0.04 -0.03 0.00 0.06 0.05 -0.01 -0.01 -0.04 -0.04 0.04 0.12 0.03 0.00 -0.00 0.07 -0.03 -0.02 -0.01 -0.03 -0.09 -0.03 0.69 0.47 0.10 0.01 0.00 0.16 0.06 -0.14 -0.27 -0.00 0.20 -0.00 0.00 -0.03 -0.01 -0.01 -0.03 0.00 0.04 -0.01 0.12 -0.07 0.03 0.04 -0.15 0.02 0.04 0.05 -0.02 -0.00 0.01 0.00 -0.04 -0.00 -0.08 0.04 0.01 0.06 0.00 -0.00 0.01 -0.02 -0.03 -0.02 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.02 -0.02 0.07 -0.02 -0.13 -0.01 0.13 0.04 -0.13 -0.12 0.06 -0.05 0.12 0.11 0.29 -0.01 0.01 0.01 0.02 -0.07 -0.08 -0.03 -0.02 0.01 -0.10 0.01 0.01 -0.00 0.02 0.13 0.03 -0.55 -0.39 -0.08 -0.02 -0.00 -0.21 0.02 0.22 0.21 -0.01 -0.24 -0.01 -0.01 -0.00 0.02 0.01 0.04 -0.01 -0.04 0.01 -0.20 0.10 -0.08 -0.03 0.14 -0.01 -0.01 -0.02 0.02 0.01 -0.01 0.00 0.03 0.00 0.06 0.01 0.06 0.17 -0.00 -0.00 -0.01 0.01 0.02 0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 0.03 -0.01 0.02 -0.02 0.03 0.01 0.02 -0.02 -0.06 0.02 -0.02 -0.01 0.02 0.01 0.02 0.18 0.57 0.00 -0.09 -0.06 0.02 0.08 -0.02 0.16 0.04 -0.16 -0.16 -0.01 0.10 0.00 0.00 -0.01 -0.01 -0.01 -0.03 -0.54 0.28 -0.33 0.10 -0.09 -0.01 0.04 -0.03 0.02 -0.02 0.02 0.05 0.00 -0.10 0.00 -0.05 0.04 0.04 0.00 0.00 0.00 -0.01 -0.00 -0.03 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.01 0.01 -0.01 0.03 0.02 -0.01 -0.02 0.02 0.00 -0.01 0.00 0.01 -0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.05 0.05 -0.03 0.02 -0.07 -0.14 -0.00 -0.04 -0.03 0.05 0.10 -0.04 0.04 0.07 0.03 0.01 -0.03 -0.24 -0.02 -0.39 -0.19 -0.03 -0.03 0.01 0.10 0.07 -0.07 -0.35 -0.00 0.28 -0.01 0.00 -0.03 -0.00 0.00 -0.01 0.10 0.02 0.04 0.53 -0.20 0.28 -0.01 -0.12 -0.08 -0.11 -0.17 -0.02 -0.01 0.05 -0.01 0.07 -0.02 0.06 0.01 0.02 0.01 -0.00 -0.00 0.02 -0.01 0.02 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.03 0.00 -0.01 0.00 0.03 -0.00 -0.01 -0.00 0.00 0.02 0.01 -0.02 -0.00 -0.01 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.08 0.02 -0.08 0.03 -0.09 -0.15 0.01 0.03 -0.01 0.12 0.11 -0.03 -0.02 -0.02 -0.01 0.02 0.11 0.19 0.01 0.05 0.01 -0.02 -0.03 0.01 -0.51 -0.03 0.53 -0.27 0.01 0.39 -0.03 -0.00 -0.01 0.05 0.03 0.09 0.00 -0.02 0.01 -0.16 0.06 -0.08 -0.07 -0.14 -0.18 0.01 0.01 0.02 0.01 -0.01 0.01 -0.06 0.01 -0.08 0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.04 0.01 -0.00 -0.01 0.01 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 -0.01 0.07 -0.06 0.00 -0.11 -0.14 0.11 -0.02 -0.01 0.01 -0.00 0.01 0.01 0.02 0.05 -0.00 -0.00 0.07 0.04 0.19 0.29 -0.08 -0.07 -0.01 0.06 -0.01 0.00 0.03 -0.00 -0.00 0.00 0.01 0.00 0.01 -0.03 -0.05 0.01 -0.05 0.06 0.06 0.01 -0.00 0.01 0.02 0.02 -0.01 -0.03 -0.01 -0.04 0.48 -0.04 0.74 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.02 0.00 -0.02 0.40 0.06 -0.12 -0.03 -0.07 -0.00 -0.10 -0.03 0.08 -0.11 0.04 -0.03 -0.42 -0.41 -0.54 0.02 0.03 0.11 0.01 0.06 0.02 -0.07 -0.01 0.01 -0.08 -0.00 0.00 0.01 0.00 -0.05 0.01 -0.08 -0.08 0.07 0.01 0.00 0.06 0.03 -0.05 0.13 -0.01 -0.19 -0.01 -0.00 -0.05 -0.00 0.00 -0.01 -0.04 0.01 -0.02 -0.05 0.02 -0.03 0.01 0.13 0.06 -0.02 -0.04 -0.02 -0.01 -0.01 -0.00 0.01 0.00 0.02 0.04 0.06 0.07 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.01 0.02 -0.01 -0.05 -0.17 -0.00 -0.00 0.00 -0.13 0.56 -0.21 -0.02 -0.02 -0.01 0.00 -0.08 -0.31 0.01 0.04 0.01 0.00 0.01 -0.00 0.03 -0.01 -0.04 0.04 0.00 -0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.28 0.10 -0.15 -0.22 0.07 -0.15 -0.02 -0.05 -0.06 -0.08 -0.44 -0.30 -0.02 0.00 -0.04 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.03 0.01 0.03 0.00 -0.00 0.01 0.00 0.00 0.00 -0.32 0.54 -0.30 -0.00 -0.21 0.01 0.01 -0.03 0.03 0.12 -0.07 0.05 -0.24 -0.28 -0.29 -0.02 0.06 0.11 0.02 0.05 -0.01 -0.20 -0.07 0.04 -0.02 -0.01 -0.00 -0.01 -0.05 -0.09 -0.01 0.05 0.02 -0.01 0.01 -0.00 0.00 0.05 0.02 0.04 -0.02 -0.06 0.03 0.01 0.11 -0.00 -0.03 0.00 -0.05 0.02 -0.03 -0.05 0.01 -0.03 0.04 0.22 0.14 -0.02 -0.08 -0.06 -0.00 -0.01 -0.00 -0.02 0.00 -0.02 0.08 0.03 0.13 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.01 0.00 0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.00 0.04 -0.12 -0.20 -0.00 0.00 0.00 0.53 0.21 -0.11 -0.00 -0.00 -0.00 0.02 0.13 0.19 0.00 0.01 0.01 0.00 0.00 -0.00 0.18 -0.01 -0.19 0.15 -0.00 -0.21 0.01 0.00 0.01 -0.01 -0.01 -0.02 0.12 -0.08 0.07 -0.06 0.05 -0.01 -0.19 -0.29 -0.43 -0.11 0.06 0.23 0.01 0.00 0.01 0.01 -0.00 0.02 0.00 0.00 0.01 -0.02 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.03 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.17 0.49 0.63 -0.02 -0.15 -0.03 0.02 -0.01 -0.05 -0.03 -0.01 -0.03 0.03 -0.04 -0.16 -0.01 -0.02 -0.06 0.00 -0.01 -0.01 0.03 0.10 -0.04 0.00 0.01 -0.00 -0.01 -0.01 -0.01 0.03 -0.03 0.01 -0.02 0.01 -0.01 -0.04 0.02 0.04 0.10 0.04 -0.12 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.03 0.04 -0.02 0.11 -0.06 0.04 0.07 -0.25 0.03 0.16 0.15 -0.09 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.07 -0.11 -0.28 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.03 -0.00 0.01 0.04 -0.00 -0.00 -0.00 0.01 -0.17 0.07 -0.02 -0.01 -0.00 -0.00 0.00 0.04 0.01 0.02 0.01 -0.00 0.00 -0.00 0.17 0.08 -0.13 -0.28 -0.02 0.17 -0.00 0.00 -0.02 -0.01 0.00 -0.01 0.08 -0.11 0.06 -0.26 0.14 -0.10 -0.17 0.51 -0.16 -0.41 -0.36 0.25 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 -0.02 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.02 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.13 0.09 -0.12 -0.01 -0.02 0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.01 0.49 0.46 0.70 0.01 0.01 0.02 0.00 0.02 0.00 -0.01 -0.02 0.01 0.05 0.00 0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.06 -0.00 0.06 -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 0.03 0.00 -0.02 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.07 -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 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.02 -0.07 -0.00 -0.00 0.00 0.09 0.49 -0.21 0.01 0.00 0.00 0.01 0.01 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 0.05 -0.02 -0.09 -0.01 0.09 0.00 0.00 -0.01 0.00 0.00 -0.00 0.04 0.01 0.01 0.06 -0.02 0.05 -0.07 0.61 0.09 0.22 0.46 0.13 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.07 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.07 0.06 -0.01 -0.01 0.04 0.05 -0.00 -0.01 0.00 -0.06 0.00 0.00 0.05 0.08 -0.03 -0.02 -0.04 0.06 -0.05 0.05 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 0.08 -0.02 -0.03 0.06 0.08 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.11 0.60 -0.04 -0.57 0.31 0.39 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.03 -0.05 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.01 0.06 0.01 0.06 0.00 0.05 0.70 0.02 -0.22 0.15 0.65 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 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.04 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.03 0.00 0.02 0.02 -0.01 0.00 -0.04 0.03 0.11 -0.01 0.01 -0.00 -0.60 -0.01 0.02 -0.01 -0.02 0.00 -0.16 -0.36 0.63 -0.12 0.04 -0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 0.05 0.13 -0.03 -0.03 0.08 0.10 0.00 -0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.08 0.01 0.08 -0.04 -0.06 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.05 0.02 -0.04 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -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 0.03 -0.02 0.00 0.21 -0.18 -0.56 -0.02 0.01 -0.00 -0.06 -0.01 -0.01 -0.02 -0.04 0.01 -0.02 -0.02 0.10 0.66 -0.19 0.12 -0.00 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.09 0.20 -0.04 -0.07 0.12 0.17 -0.00 -0.01 -0.01 -0.01 -0.00 0.01 0.01 0.03 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 -0.05 0.02 0.03 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.40 0.34 -0.06 0.04 -0.05 -0.12 0.01 -0.01 0.00 -0.11 -0.01 -0.00 0.26 0.51 -0.12 -0.03 -0.06 0.12 0.15 -0.04 0.02 0.00 0.02 0.00 0.02 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.14 -0.35 0.07 0.12 -0.21 -0.30 0.01 -0.00 0.02 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.04 -0.01 0.02 0.00 0.00 -0.00 0.01 -0.05 0.01 0.01 0.00 -0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.30 0.25 -0.04 -0.04 0.03 0.11 -0.08 0.00 0.00 0.12 0.01 -0.00 0.19 0.38 -0.10 0.03 0.07 -0.13 -0.13 0.03 -0.02 -0.01 -0.05 -0.01 -0.03 -0.00 -0.03 0.01 0.00 0.00 0.00 0.01 -0.00 0.20 0.46 -0.09 -0.16 0.29 0.40 0.00 -0.04 -0.02 -0.03 -0.00 0.05 -0.02 -0.10 0.01 0.12 -0.07 -0.08 -0.00 -0.00 0.00 0.01 -0.04 0.01 -0.01 -0.01 0.01 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.02 0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.12 0.00 -0.02 0.01 0.00 -0.00 0.01 0.02 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.13 0.67 0.09 0.52 0.02 0.44 -0.09 -0.00 -0.01 -0.01 -0.06 0.01 0.02 0.05 -0.01 -0.02 0.03 0.04 0.07 -0.04 0.13 -0.06 -0.05 0.02 -0.00 -0.01 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.04 -0.03 0.01 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 -0.00 -0.00 -0.00 0.01 -0.03 -0.03 -0.00 0.00 0.00 0.32 0.15 -0.14 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.09 -0.15 0.03 -0.07 0.00 -0.09 0.01 -0.00 0.00 0.00 0.01 0.00 0.03 -0.02 0.02 -0.03 0.03 -0.01 0.40 -0.10 0.64 -0.36 -0.11 0.29 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.02 0.00 -0.04 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 -0.03 -0.00 0.00 0.00 0.64 -0.22 0.05 0.00 0.00 0.00 0.02 0.07 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.05 -0.01 -0.06 -0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.09 -0.04 0.00 0.01 0.05 -0.04 0.27 0.14 0.23 -0.21 -0.56 -0.00 -0.01 0.00 0.01 -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 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.04 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 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 -0.11 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.05 -0.01 0.03 0.01 0.06 -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 0.82 0.15 -0.46 0.20 -0.13 0.13 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 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 -0.08 0.00 0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.03 0.18 0.39 -0.00 -0.00 0.00 -0.03 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.02 -0.04 -0.03 -0.04 0.02 -0.17 -0.03 0.12 0.61 -0.42 0.45 -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 0.01 -0.00 0.00 -0.04 0.02 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.01 -0.00 -0.00 -0.00 0.07 0.30 0.82 0.00 0.00 -0.00 -0.05 0.03 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.02 -0.01 0.22 0.02 -0.12 -0.30 0.17 -0.22 -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 -0.03 -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 0.01 0.00 -0.00 0.04 -0.01 0.02 -0.00 -0.01 -0.02 -0.00 0.00 -0.01 -0.16 0.07 -0.01 0.05 -0.01 0.01 0.01 -0.04 -0.15 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 0.03 0.08 -0.01 -0.02 0.01 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.07 -0.00 0.05 0.37 0.86 -0.20 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.02 -0.06 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.04 -0.07 0.01 -0.01 0.00 0.82 -0.10 0.18 0.01 -0.03 -0.11 0.01 0.01 0.01 0.01 -0.43 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.13 0.21 -0.11 0.02 0.01 -0.01 0.02 -0.01 0.01 0.01 -0.00 -0.00 -0.03 -0.06 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 0.00 -0.01 -0.00 0.00 0.01 -0.00 0.03 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.02 -0.04 -0.00 0.00 -0.00 0.32 -0.04 0.07 0.00 -0.01 -0.03 0.07 -0.05 0.06 -0.02 0.87 -0.05 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.02 0.00 0.03 0.16 0.25 -0.13 -0.05 -0.01 0.02 0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 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 -0.01 0.00 -0.00 -0.00 0.70 -0.25 0.65 -0.02 -0.06 -0.02 -0.00 0.08 0.00 0.04 -0.01 -0.01 0.00 -0.00 -0.01 -0.03 -0.04 0.02 -0.04 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.04 0.02 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.01 -0.00 -0.01 0.00 -0.02 -0.00 -0.01 -0.01 0.01 -0.01 0.02 -0.17 0.08 -0.01 -0.30 0.04 -0.07 -0.02 0.08 0.33 0.02 -0.00 0.02 0.00 -0.19 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.05 0.01 0.09 0.41 0.64 -0.34 0.01 0.00 -0.00 0.04 -0.03 0.02 -0.01 0.00 0.01 0.02 0.04 -0.01 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.02 -0.00 0.00 0.00 -0.01 -0.02 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.02 -0.04 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.07 -0.04 0.01 0.01 -0.00 0.00 0.00 0.03 0.06 0.00 -0.00 0.00 0.85 -0.39 0.07 -0.07 0.01 -0.02 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.10 0.07 0.21 0.07 0.11 -0.06 0.00 -0.00 -0.00 0.02 -0.01 0.01 0.01 -0.01 0.01 0.06 0.14 -0.04 0.00 -0.00 -0.00 -0.05 0.03 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.06 0.01 -0.06 0.00 0.00 0.00 -0.01 -0.00 0.01 0.07 -0.03 0.01 0.23 -0.03 0.05 -0.07 0.23 0.87 -0.00 -0.00 -0.00 -0.00 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.06 -0.04 -0.13 -0.12 -0.19 0.10 -0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.00 0.01 0.07 0.14 -0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.01 -0.05 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.01 -0.00 -0.02 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.18 0.08 -0.02 0.07 -0.01 0.02 -0.01 0.03 0.12 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.37 0.30 0.82 -0.07 -0.14 0.05 0.00 0.00 -0.00 0.03 -0.02 0.01 -0.01 0.01 0.01 -0.05 -0.10 0.02 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 -0.01 -0.06 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 -0.02 -0.02 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.06 0.02 -0.06 0.00 0.02 0.00 -0.04 0.96 0.08 0.20 -0.08 -0.07 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.06 -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 0.66 0.70 -0.20 -0.11 0.02 -0.05 -0.00 -0.01 -0.03 -0.00 0.00 -0.00 0.05 -0.05 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.05 -0.04 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 0.08 0.09 -0.02 0.87 -0.20 0.42 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 0.01 -0.00 0.00 -0.03 0.03 0.07 -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 0.02 -0.00 -0.01 -0.02 -0.03 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.05 0.01 -0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.61 -0.32 0.72 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.04 -0.07 0.00 -0.00 0.00 0.02 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.04 0.02 -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 0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.03 -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 -0.21 -0.01 0.90 -0.23 -0.30 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 0.03 0.02 -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 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.02 0.04 -0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.82 -0.15 -0.54 0.01 0.07 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.00 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 -0.02 0.05 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.06 -0.50 0.85 0.00 -0.00 0.00 0.08 0.00 -0.00 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 -0.03 0.01 0.01 0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.05 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 11.00931 18.99840 18.99840 18.99840 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 230.09960 3269.23446 4556.82323 5652.99178 0.99718 -0.07371 -0.01386 0.07343 0.9971 -0.02011 0.0153 0.01903 0.9997 asymmetric 1 0.02649 0.01901 0.01532 0.55204 0.39605 0.31925 618678.7 36.86 50.55 63.99 75.26 84.09 100.59 116.32 124.28 143.72 159.89 161.79 190.62 211.98 235.45 241.11 263.84 268.18 287.77 300.85 315.19 339.76 355.06 368.83 386.25 397.17 436.45 444.48 454.33 488.85 506.72 534.83 561.42 614.41 668.48 686.61 704.00 723.08 729.12 735.01 764.55 826.57 861.63 934.29 959.59 991.31 994.65 1045.45 1074.41 1107.04 1122.15 1154.71 1205.83 1268.14 1325.10 1365.22 1406.74 1475.27 1489.41 1623.44 1975.85 2289.76 2309.72 2318.26 2374.39 2384.56 2388.17 2406.15 2507.36 2534.87 3346.03 3705.61 4049.81 4791.49 4873.05 4939.20 4953.59 4970.74 4975.60 5060.29 5073.38 5270.60 5333.16 5393.95 5491.92 5511.18 5514.07 5514.44 0.235642 0.261100 0.262044 0.180837 -1012.808571 -1012.783113 -1012.782169 -1012.863376 163.843 87.559 170.915 0.000 0.000 0.000 0.889 2.981 42.202 0.889 2.981 32.799 162.065 81.598 95.915 1 0.593 1.985 6.143 2 0.594 1.982 5.516 3 0.595 1.980 5.049 4 0.596 1.977 4.728 5 0.596 1.974 4.509 6 0.598 1.968 4.156 7 0.600 1.962 3.870 8 0.601 1.959 3.740 9 0.604 1.949 3.456 10 0.607 1.940 3.249 11 0.607 1.939 3.226 12 0.613 1.921 2.910 13 0.617 1.906 2.706 14 0.623 1.887 2.507 15 0.624 1.882 2.462 16 0.631 1.862 2.294 17 0.632 1.858 2.263 18 0.638 1.840 2.133 19 0.642 1.827 2.051 20 0.647 1.812 1.967 21 0.655 1.785 1.832 22 0.661 1.768 1.753 23 0.666 1.752 1.686 24 0.673 1.731 1.606 25 0.678 1.718 1.558 26 0.695 1.667 1.398 27 0.698 1.657 1.368 28 0.703 1.644 1.332 29 0.720 1.596 1.213 30 0.729 1.571 1.156 31 0.743 1.530 1.073 32 0.758 1.491 0.999 33 0.789 1.411 0.868 34 0.822 1.329 0.753 35 0.834 1.301 0.718 36 0.845 1.274 0.685 37 0.858 1.244 0.652 38 0.862 1.235 0.641 39 0.866 1.226 0.632 40 0.886 1.181 0.584 41 0.931 1.086 0.496 42 0.957 1.034 0.452 0.662137e-83 -83.179052 -191.526845 0.161722e+26 25.208768 58.045334 0.146920e-97 -97.832919 -225.268620 1 0.808349e+01 0.907599 2.089824 2 0.589138e+01 0.770217 1.773490 3 0.465033e+01 0.667484 1.536938 4 0.395121e+01 0.596730 1.374022 5 0.353377e+01 0.548238 1.262365 6 0.294996e+01 0.469815 1.081790 7 0.254693e+01 0.406018 0.934890 8 0.238166e+01 0.376879 0.867796 9 0.205461e+01 0.312729 0.720086 10 0.184256e+01 0.265421 0.611155 11 0.182046e+01 0.260181 0.599089 12 0.153780e+01 0.186899 0.430350 13 0.137732e+01 0.139035 0.320139 14 0.123396e+01 0.091301 0.210229 15 0.120352e+01 0.080453 0.185250 16 0.109399e+01 0.039012 0.089829 17 0.107516e+01 0.031472 0.072466 18 0.996936e+00 -0.001333 -0.003069 19 0.950184e+00 -0.022192 -0.051099 20 0.903295e+00 -0.044170 -0.101706 21 0.831794e+00 -0.079984 -0.184171 22 0.792080e+00 -0.101231 -0.233092 23 0.759030e+00 -0.119741 -0.275714 24 0.720469e+00 -0.142385 -0.327853 25 0.697928e+00 -0.156190 -0.359640 26 0.625745e+00 -0.203602 -0.468812 27 0.612467e+00 -0.212918 -0.490261 28 0.596794e+00 -0.224176 -0.516184 29 0.546587e+00 -0.262340 -0.604061 30 0.523123e+00 -0.281396 -0.647939 31 0.489189e+00 -0.310523 -0.715006 32 0.460024e+00 -0.337219 -0.776476 33 0.408962e+00 -0.388317 -0.894133 34 0.364677e+00 -0.438092 -1.008743 35 0.351294e+00 -0.454330 -1.046132 36 0.339069e+00 -0.469712 -1.081553 37 0.326279e+00 -0.486411 -1.120003 38 0.322369e+00 -0.491647 -1.132058 39 0.318605e+00 -0.496747 -1.143803 40 0.300574e+00 -0.522048 -1.202061 41 0.266708e+00 -0.573964 -1.321600 42 0.249632e+00 -0.602700 -1.387768 0.358841e+11 10.554902 24.303560 1 0.859894e+01 0.934445 2.151639 2 0.641256e+01 0.807031 1.858258 3 0.517713e+01 0.714089 1.644251 4 0.448272e+01 0.651542 1.500230 5 0.406897e+01 0.609484 1.403389 6 0.349203e+01 0.543078 1.250483 7 0.309555e+01 0.490737 1.129965 8 0.293357e+01 0.467397 1.076221 9 0.261457e+01 0.417401 0.961101 10 0.240919e+01 0.381872 0.879292 11 0.238787e+01 0.378012 0.870404 12 0.211704e+01 0.325729 0.750019 13 0.196527e+01 0.293422 0.675628 14 0.183141e+01 0.262786 0.605087 15 0.180325e+01 0.256056 0.589590 16 0.170283e+01 0.231172 0.532294 17 0.168573e+01 0.226789 0.522200 18 0.161529e+01 0.208252 0.479517 19 0.157371e+01 0.196924 0.453435 20 0.153244e+01 0.185385 0.426864 21 0.147051e+01 0.167467 0.385606 22 0.143669e+01 0.157364 0.362343 23 0.140892e+01 0.148885 0.342820 24 0.137697e+01 0.138924 0.319885 25 0.135855e+01 0.133075 0.306416 26 0.130097e+01 0.114268 0.263112 27 0.129064e+01 0.110806 0.255140 28 0.127856e+01 0.106723 0.245738 29 0.124078e+01 0.093695 0.215742 30 0.122364e+01 0.087654 0.201832 31 0.119950e+01 0.079002 0.181908 32 0.117943e+01 0.071671 0.165030 33 0.114595e+01 0.059165 0.136233 34 0.111886e+01 0.048776 0.112311 35 0.111107e+01 0.045742 0.105324 36 0.110413e+01 0.043018 0.099054 37 0.109704e+01 0.040223 0.092617 38 0.109491e+01 0.039380 0.090675 39 0.109288e+01 0.038573 0.088818 40 0.108339e+01 0.034785 0.080096 41 0.106669e+01 0.028037 0.064557 42 0.105885e+01 0.024835 0.057186 0.100000e+01 0.000000 0.000000 0.137192e+09 8.137328 18.736889 0.328503e+07 6.516539 15.004885 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4136 0.7039 4.4963 5.1514 -70.0588 -105.0984 -77.5821 -12.0722 -14.1059 -9.2100 14.1877 -20.8520 6.6643 -12.0722 -14.1059 -9.2100 -11.5071 17.7098 36.4650 -7.6779 28.7294 -23.9164 14.8317 -51.8550 20.1646 -6.4068 -1686.3269 -1618.9937 -686.4386 -220.2607 -247.0172 -33.4085 -38.8692 -17.7400 -55.5864 -628.8602 -433.7291 -367.7297 -40.5629 -1.8647 -9.7843 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0442131 1.917E-9 1.839E-5 0.2356423 0.2610998 -1012.7831133 -1012.7821691 -1012.8633764 16.1863387,-18.727918,2.5415793,-0.0407641,6.2483429,8.7673974 C01 [X(B1F3H18O9)] 0.9496855 0.6023023 -1.6861024 2.3295842 0.0658284 -0.0393211 0.0520608 2.3265341 -0.09033 -0.0673169 -0.0246008 2.4087857 -0.6224558 0.0470909 0.0065064 0.0514272 -1.3807532 0.0138858 0.0223236 -0.0018641 -0.6158985 -1.3665067 0.2125459 -0.2439692 0.2063887 -0.7201886 0.017698 -0.1923715 0.0148766 -0.7281835 -0.6174735 -0.035391 -0.0758394 -0.0458437 -0.8180833 -0.2562116 -0.0918761 -0.2652951 -1.3608376 0.3598814 0.0208799 -0.0126921 0.0474535 0.3866186 0.0405895 -0.0400955 0.0512077 0.3910201 0.5384744 -0.121135 0.0207347 -0.1236835 0.4897467 -0.0537562 0.0369625 -0.0854988 0.4172298 0.3878225 -0.0010323 -0.0032092 0.0112852 0.4365675 0.0237718 0.0664602 0.0405489 0.5063531 0.9784967 0.4645852 -0.3385908 0.4628016 0.7792646 -0.2363414 -0.3573433 -0.2557121 0.5422375 0.3031719 0.0553735 0.0196154 0.0487026 0.4030099 -0.0071941 -0.0389727 0.0147942 0.397388 0.464849 0.0797777 0.1641612 0.0562039 0.4078987 0.1235758 0.1451863 0.1613871 0.8615177 0.3563873 0.0386832 0.1390028 0.0424853 0.3888776 -0.0087692 0.1563217 -0.0116166 1.0524239 0.748991 0.1775716 -0.1267057 0.1694556 0.5013393 -0.0613611 -0.1765324 -0.0813076 0.4193297 0.411039 0.0182901 -0.1025611 0.0152602 0.3702166 0.0103084 -0.0889833 -0.034962 0.9672579 0.4014616 -0.0391464 -0.0028887 -0.0256433 1.0162304 0.0856537 -0.0076582 0.1314902 0.3678333 0.3913697 0.0538029 -0.0438073 0.0398799 0.660316 0.1583992 -0.0383213 0.1459935 0.4538684 0.3540172 0.0130175 -0.0628547 0.0482972 0.3805233 0.0459227 -0.0626152 0.0079024 0.3840826 0.7669436 0.2050976 -0.0909892 0.1533367 0.4413568 -0.043734 -0.0778043 -0.0463481 0.4391831 0.623568 -0.329779 0.0530904 -0.2792997 0.7056512 -0.0569912 0.043453 -0.057212 0.4203941 1.3808252 -0.2462465 0.6267653 -0.257763 0.4589347 -0.1564114 0.597018 -0.1469653 0.705597 0.3489302 0.0265951 0.0465554 0.034255 0.6216553 0.4655145 0.0645341 0.469455 1.4357415 0.3566294 -0.0149155 -0.0286746 -0.0809091 0.3408334 -0.0479944 -0.0356393 -0.0177741 0.4008244 0.6357962 -0.3857443 0.0370467 -0.366258 0.7844701 -0.1095284 0.0457518 -0.1250698 0.4247376 -1.0158509 -0.2355224 0.2256549 -0.2277022 -1.2234907 0.1278162 0.229487 0.1143599 -1.3630633 -1.0982766 -0.2168779 0.0191392 -0.2452819 -0.9210388 0.1094339 0.0249684 0.0869002 -1.0612234 -0.9205899 -0.067791 -0.0578958 -0.0652368 -1.0054959 0.0759237 -0.0385959 0.0643945 -1.1113942 -1.0394951 0.1172499 0.087156 0.1005576 -1.0557012 0.0850411 0.0755795 0.1012529 -0.8226008 -1.1987872 0.1248082 -0.2044259 0.1505137 -1.052004 -0.0268838 -0.1999566 -0.0251609 -1.1715351 -0.7296616 -0.0722951 0.163955 -0.0890622 -0.8519327 -0.0530148 0.1499838 -0.0638114 -1.0630237 -1.0719697 0.0528965 -0.0261958 0.0678993 -0.9779486 -0.2040849 -0.025539 -0.1716176 -1.2338886 -1.4275098 -0.1306316 -0.1655974 -0.1278286 -0.8888158 -0.0398634 -0.1425114 -0.0329878 -1.4219753 -1.0296619 0.1224142 0.0168346 0.1762478 -1.004592 0.0689353 0.0241028 0.0432411 -1.0421813 117.3122221|-0.284449|114.6952655|2.7270519|0.904939|118.727148 -0.000064623 -0.000034275 -0.000010686 0.000012268 0.000009778 0.000001773 0.000025452 0.000004547 0.000003511 0.000003396 0.000013206 0.000030401 -0.000005424 0.000007412 -0.000029863 -0.000018093 -0.000007668 0.000003071 0.000012269 0.000004166 0.000021116 -0.000041833 -0.000026778 0.000014992 -0.000002998 -0.000015195 -0.000005082 -0.000015087 -0.000002435 -0.000009388 -0.000003853 0.000001411 -0.000005823 0.000006028 0.000000651 -0.000008502 -0.000003781 -0.000010017 0.000009667 -0.000018541 0.000004976 0.000005642 -0.000009150 -0.000031496 -0.000017263 -0.000008094 0.000006345 0.000008029 -0.000020984 -0.000006687 -0.000011997 0.000001756 0.000006506 0.000006552 -0.000019666 -0.000011732 -0.000001083 0.000002037 -0.000005446 0.000009682 -0.000011931 0.000006823 0.000009900 0.000037799 -0.000021194 -0.000009636 0.000049737 0.000016108 0.000013019 0.000038865 -0.000002667 -0.000016661 0.000027221 0.000041562 0.000000256 -0.000020398 -0.000023945 -0.000025010 0.000023729 0.000003511 0.000007358 -0.000002767 0.000023658 0.000015364 0.000004620 -0.000004070 -0.000009219 0.000000414 0.000042947 -0.000001616 0.000021630 0.000010002 0.000001495 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8679,-1.452,1.2415;1.0241,-2.8518,1.1733;-.4891,-1.1261,.9225;1.1008,-1.0469,2.5944;2.6479,-1.0354,.403;-1.7008,.3322,.8089;-1.2453,-2.0106,-.7138;-1.1856,2.0866,-.0484;1.6895,-1.1096,-2.8884;-2.6346,.7425,-.3482;1.3261,-.7597,-1.4117;-.5435,-1.7135,-2.034;1.5081,2.037,1.6081;1.7547,1.02,.475;1.0263,.7088,3.1788;1.7611,1.8281,3.9333;-1.4486,1.0874,-2.7174;.0549,.7258,-2.7252;.4326,2.394,-.0497;-.439,2.2303,-1.468;-3.7642,-.0006,-2.4455;-2.4654,-.7309,-1.9654;1.729,-.7535,.3123;-2.2582,1.0658,.5003;.9864,-.7466,-2.3359;-1.3754,-2.0841,-1.6716;1.6869,1.9879,.6425;1.0357,1.6722,3.3155;-.5597,1.4877,-2.8147;-.4646,2.6299,-.5212;-2.9017,.1517,-2.0405; Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8679,-1.452,1.2415;1.0241,-2.8518,1.1733;-.4891,-1.1261,.9225;1.1008,-1.0469,2.5944;2.6479,-1.0354,.403;-1.7008,.3322,.8089;-1.2453,-2.0106,-.7138;-1.1856,2.0866,-.0484;1.6895,-1.1096,-2.8884;-2.6346,.7425,-.3483;1.3261,-.7597,-1.4117;-.5435,-1.7135,-2.034;1.5081,2.037,1.6081;1.7547,1.02,.475;1.0263,.7088,3.1788;1.7611,1.8281,3.9333;-1.4486,1.0874,-2.7174;.0549,.7258,-2.7252;.4326,2.394,-.0497;-.439,2.2304,-1.468;-3.7642,-.0006,-2.4455;-2.4654,-.7309,-1.9654;1.729,-.7535,.3123;-2.2582,1.0658,.5003;.9864,-.7466,-2.3359;-1.3754,-2.0841,-1.6716;1.6869,1.9879,.6425;1.0357,1.6722,3.3155;-.5597,1.4877,-2.8147;-.4646,2.6299,-.5212;-2.9017,.1517,-2.0405; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/C #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 9-agua-BF3/ CONF39 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1094.3583531517 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) -0.0347259121 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.410180 0.000000 1.431650 2.308853 0.000000 1.431316 2.298519 2.308565 0.000000 2.011143 2.555220 3.181036 2.682492 0.000000 3.157308 4.206591 1.899357 3.597013 4.576696 0.000000 2.932758 3.069006 2.007854 4.168575 4.165984 2.831033 0.000000 4.289736 5.546392 3.427653 4.693669 4.964482 2.019499 4.151257 0.000000 4.224670 4.469325 4.389674 5.514640 3.428894 5.219474 3.762176 5.152340 0.000000 4.428380 5.349760 3.115983 5.080754 5.624045 1.542541 3.105367 1.998960 5.346031 0.000000 2.780025 3.339181 2.979539 4.022707 2.261974 3.909659 2.943471 4.033370 1.560452 4.367410 0.000000 3.576177 3.746908 3.014707 4.956778 4.072283 3.688659 1.524402 4.335296 2.465941 3.639533 2.189081 0.000000 3.566082 4.931898 3.803190 3.263267 3.491593 3.720498 5.418100 3.162703 5.491142 4.760762 4.119983 5.616048 0.000000 2.735784 4.001560 3.137017 3.031741 2.242330 3.539057 4.427001 3.171212 3.981496 4.474408 2.628911 4.364506 1.542356 0.000000 2.906379 4.086560 3.279373 1.851895 3.657428 3.632476 5.263781 4.147950 6.368418 5.083592 4.828980 5.958546 2.112607 2.817369 0.000000 4.336184 5.482934 4.780813 3.239494 4.631331 4.897380 6.735722 4.960277 7.427706 6.231568 5.954455 7.311804 2.348216 3.551430 1.536926 0.000000 5.242854 6.063723 4.366792 6.266575 5.569995 3.615135 3.695054 2.861995 3.834529 2.671772 3.579864 3.021777 5.324902 4.523003 6.405752 7.421834 0.000000 4.597614 5.379247 4.126851 5.703884 4.428453 3.965799 3.636518 3.248928 2.463148 3.589343 2.355365 2.604960 4.754892 3.635583 5.983379 6.961487 1.546409 0.000000 4.080201 5.418851 3.766403 4.390609 4.107751 3.088631 4.759944 1.647109 4.681161 3.496270 3.549563 4.664923 2.008141 1.977637 3.689901 4.236706 3.516113 3.175538 0.000000 4.754889 5.911460 4.121005 5.441935 4.867791 3.221737 4.382316 1.610332 4.207539 2.878842 3.472647 3.985594 3.645773 3.170621 5.104418 5.846126 1.971450 2.021941 1.672788 0.000000 6.095674 6.644757 4.830751 7.082626 7.092262 3.867799 3.658397 4.092844 5.582931 2.495346 5.249386 3.671045 6.955658 6.326896 7.421902 8.634978 2.572865 3.897637 5.393249 4.121799 0.000000 4.681347 5.150324 3.521573 5.797333 5.643369 3.067841 2.166281 3.640117 4.272964 2.194239 3.831763 2.159601 6.018290 5.179806 6.381760 7.694576 2.214801 3.008472 4.672576 3.622451 1.565516 0.000000 1.446597 2.375078 2.330501 2.385122 0.965457 3.631631 3.388164 4.085426 3.220632 4.659931 1.770455 3.404474 3.084633 1.781201 3.293783 4.447221 4.760777 3.770547 3.423233 4.095513 6.192536 4.772933 0.000000 4.081807 5.154989 2.848199 4.486794 5.338005 0.971680 3.458953 1.579087 5.639147 0.983004 4.453693 4.133692 4.044171 4.013203 4.253142 5.340528 3.318113 3.983729 3.050703 2.922287 3.476106 3.057926 4.386665 0.000000 3.648127 4.092318 3.596938 4.940705 3.216410 4.274889 3.034737 4.239888 0.965060 4.390862 0.984655 1.834829 4.855483 3.407711 5.703590 6.821428 3.072218 1.785286 3.923876 3.412833 4.810126 3.471659 2.750267 4.675083 0.000000 3.730672 3.799969 2.903833 5.040398 4.646523 3.478127 0.969381 4.479397 3.438541 3.365514 3.019810 0.980156 6.004533 4.903161 6.090499 7.520491 3.340279 3.324337 5.094382 4.419576 3.262938 1.762307 3.917023 3.926667 2.794315 0.000000 3.586364 4.913616 3.809268 3.655604 3.181398 3.774339 5.140573 2.956066 4.696947 4.605177 3.449523 5.083119 0.983319 0.984543 2.916392 3.295571 4.683098 3.949382 1.489085 3.005452 6.573012 5.606616 2.761531 4.053911 4.103484 5.595848 0.000000 3.753645 5.005557 3.985237 2.813804 4.291019 3.945494 5.916180 4.052426 6.830372 5.268627 5.324014 6.524830 1.808701 3.001741 0.973058 0.965510 6.550602 6.192577 3.494207 5.036751 7.682890 6.776452 3.922248 4.375232 6.147433 6.692832 2.769291 0.000000 5.208833 6.102703 4.561042 6.199945 5.196938 3.970899 4.137866 2.898714 3.436562 3.308129 3.251928 3.295015 4.913143 4.049358 6.248484 7.144070 0.979755 0.982951 3.074294 1.542609 3.552514 3.045473 4.476457 3.748641 2.758933 3.837923 4.153234 6.337102 0.000000 4.641590 5.927615 4.023982 5.067173 4.896595 2.928655 4.709691 1.019087 4.922175 2.881127 3.935632 4.599989 2.962634 2.917087 4.427545 5.043752 2.858542 2.958615 1.040628 1.028021 4.637892 4.169389 4.117534 2.589753 4.098724 4.937108 2.528901 4.229490 2.563980 0.000000 5.249122 5.895845 4.028937 6.240091 6.178849 3.097426 3.029724 3.264525 4.836224 1.812209 4.370380 3.006686 6.026072 5.363221 6.555937 7.761372 1.856161 3.088709 4.484300 3.273126 0.964945 0.987385 5.272406 2.775891 4.001492 2.732149 5.623663 6.819244 2.805268 3.793361 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6354,-1.2805,-.1003;-1.8045,-2.6803,-.1182;-.5991,-.9322,-1.0247;-2.8485,-.6829,-.5693;-1.8622,-1.1013,1.8899;.3011,.5566,-1.7867;1.0863,-2.0172,-.9071;.9124,2.1236,-.669;1.394,-1.6343,2.8229;1.8143,.8333,-1.9009;.3963,-1.0381,1.7817;1.8349,-1.9701,.42;-1.9372,2.1811,.7019;-1.2295,.9874,1.375;-3.118,1.1439,-.7098;-4.0334,2.3239,-.3468;3.1787,.7363,.3941;2.3315,.2935,1.6097;.0649,2.3351,.7274;1.7041,2.0014,.728;4.1011,-.1631,-1.833;2.9214,-.8817,-1.0962;-1.2587,-.7855,1.2057;.9352,1.2634,-1.993;1.3523,-1.1503,1.989;1.9477,-2.2319,-.5178;-1.2346,1.9717,1.3573;-3.14,2.1147,-.6473;2.817,1.0656,1.243;.9692,2.5448,.2572;3.3101,.0015,-1.3053; 0.5520379 0.3960525 0.3192542 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= 1.81D-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 -1013.04421311453 -1013.04421311 1 1.009731652817e+03 -4.588895065980e+03 1.471783776566e+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. PT127.200S Wed Mar 13 18:15:20 2024 -24.65117 -24.64464 -24.63905 -19.16996 -19.13280 -19.13182 -19.13154 -19.13099 -19.12725 -19.12700 -19.12558 -19.12308 -6.85724 -1.19949 -1.15837 -1.15196 -1.07581 -1.02966 -1.02694 -1.02294 -1.01723 -1.01398 -1.01183 -1.00395 -1.00116 -0.58087 -0.56900 -0.56078 -0.54806 -0.54575 -0.54276 -0.53617 -0.53383 -0.53198 -0.52832 -0.51983 -0.50121 -0.49796 -0.44306 -0.44068 -0.42867 -0.42746 -0.41849 -0.41490 -0.41209 -0.40640 -0.40295 -0.39897 -0.39237 -0.38529 -0.37786 -0.37099 -0.35961 -0.33450 -0.33281 -0.33189 -0.33016 -0.32828 -0.32758 -0.32373 -0.32178 -0.00639 0.01940 0.02468 0.02924 0.05665 0.06934 0.06955 0.07924 0.09142 0.10415 0.10923 0.11705 0.12258 0.12725 0.13075 0.13637 0.14478 0.15560 0.15758 0.16460 0.16895 0.17447 0.17825 0.18183 0.19044 0.19212 0.20221 0.20550 0.20668 0.21241 0.21998 0.22507 0.22795 0.23000 0.23900 0.24654 0.25103 0.25402 0.25929 0.25981 0.26108 0.26824 0.26974 0.27588 0.27663 0.28161 0.28703 0.29314 0.29480 0.30018 0.30527 0.31226 0.31414 0.32129 0.32740 0.33079 0.34201 0.36095 0.36430 0.37643 0.38823 0.39464 0.40854 0.42810 0.43340 0.44793 0.45303 0.46369 0.48722 0.49468 0.49880 0.50852 0.51186 0.52858 0.52977 0.53320 0.54959 0.55621 0.56016 0.56334 0.56834 0.58296 0.59248 0.60028 0.60588 0.61656 0.63324 0.64304 0.65366 0.65792 0.66680 0.68423 0.69379 0.70048 0.71262 0.77774 0.94005 0.95171 0.95641 0.96865 0.97376 0.98480 0.98882 0.99550 1.00039 1.01411 1.01910 1.02815 1.03139 1.04137 1.04707 1.05761 1.07581 1.07669 1.08423 1.08938 1.09746 1.10169 1.10796 1.11395 1.12800 1.15527 1.16351 1.18167 1.20775 1.21235 1.23128 1.24668 1.25569 1.26936 1.29501 1.30160 1.31175 1.31748 1.32560 1.33694 1.33801 1.35941 1.36596 1.36730 1.37533 1.38172 1.39364 1.40208 1.40658 1.41368 1.42202 1.43924 1.44662 1.45376 1.45876 1.46453 1.49698 1.50393 1.51301 1.51845 1.53808 1.54811 1.55877 1.56813 1.58108 1.59032 1.60877 1.61936 1.63735 1.65543 1.66082 1.66450 1.68990 1.70731 1.70802 1.72087 1.73639 1.74187 1.76455 1.78538 1.79392 1.81608 1.83893 1.84974 1.87206 1.96624 2.02429 2.04031 2.05080 2.05660 2.09884 2.12358 2.13546 2.18821 2.20058 2.21840 2.22735 2.24601 2.25480 2.28711 2.30112 2.32697 2.34669 2.35700 2.40412 2.42239 2.43896 2.45168 2.49266 2.50877 2.55501 2.57441 2.59605 2.67077 2.68658 2.70349 2.70478 2.71660 2.73689 2.75871 2.77683 2.79244 2.80192 2.82676 2.84834 2.87605 2.88831 2.95418 3.07032 3.07478 3.10021 3.10482 3.10907 3.11317 3.11685 3.12615 3.13482 3.14398 3.15046 3.15652 3.16292 3.17186 3.18268 3.18776 3.23218 3.27620 3.31107 3.32137 3.32205 3.32684 3.33977 3.34805 3.36115 3.37954 3.48386 3.52721 3.65892 3.67010 3.68195 3.71442 3.72477 3.74154 3.75903 3.78585 3.80828 3.81387 3.81690 3.84280 3.84818 3.88082 3.88849 3.89365 3.90257 3.91024 3.91917 3.92538 3.93102 3.94407 3.95078 3.95950 3.96182 3.97485 4.09673 4.21635 4.23631 4.36315 4.64862 4.67957 4.98289 4.99080 4.99690 5.01679 5.01868 5.03139 5.04369 5.14402 5.23008 5.35185 5.38455 5.41593 5.42020 5.42708 5.45883 5.48081 5.49453 5.56993 5.63594 5.64930 5.66389 5.67406 5.67880 5.68838 5.72929 5.75422 5.76347 6.33380 6.34503 6.34782 6.41380 6.42773 6.46416 6.53105 6.64568 6.67264 14.55554 49.87694 49.89185 49.91762 49.92753 49.93596 49.93715 49.94434 49.96528 49.98331 66.83378 66.84751 66.85840 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.025766 -0.447306 -0.507373 -0.476337 0.330155 0.321908 0.298208 0.431570 0.357659 0.386973 0.389562 0.367154 0.402152 0.414411 0.337703 0.326261 0.360450 0.389780 0.525416 0.456210 0.365477 0.387467 -0.780962 -0.660041 -0.746132 -0.653907 -0.802771 -0.682319 -0.699012 -0.646408 -0.771714 -0.00000 2.4136 0.7039 4.4963 5.1514 -70.0588 -105.0984 -77.5821 -12.0722 -14.1058 -9.2100 14.1877 -20.8520 6.6643 -12.0722 -14.1058 -9.2100 -11.5071 17.7098 36.4650 -7.6779 28.7294 -23.9164 14.8317 -51.8550 20.1646 -6.4068 -1686.3271 -1618.9939 -686.4387 -220.2607 -247.0172 -33.4086 -38.8692 -17.7400 -55.5864 -628.8602 -433.7291 -367.7297 -40.5629 -1.8647 -9.7843 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-059 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0442131 RMSD=2.889e-09 Dipole=0.9496855,0.6023031,-1.6861035 Quadrupole=16.1863346,-18.7279132,2.5415785,-0.0407623,6.2483408,8.7673935 PG=C01 [X(B1F3H18O9)] 0 0.8679485653 -1.4519505239 1.2414739461 0 1.0240896987 -2.8517985338 1.1732535386 0 -0.4891343733 -1.1260928769 0.922468432 0 1.1007986907 -1.0468933362 2.5943876168 0 2.6478921269 -1.0354447054 0.4030102171 0 -1.7007785867 0.33218963 0.8089476709 0 -1.2453454118 -2.0106015442 -0.713767141 0 -1.1855631696 2.0865568113 -0.0484456046 0 1.6894842584 -1.1096082681 -2.888382521 0 -2.6345557005 0.7425408807 -0.3482498957 0 1.3260652847 -0.759714481 -1.4117269124 0 -0.5434904086 -1.7134764438 -2.0339627317 0 1.5081267256 2.0369850405 1.6081382259 0 1.7546930566 1.0200485803 0.4750416723 0 1.0263054644 0.7088011769 3.1787695316 0 1.7611453435 1.8280896239 3.9333187904 0 -1.4486133781 1.0873742958 -2.717426047 0 0.0549032591 0.7257708758 -2.7252046905 0 0.4325961509 2.3940080841 -0.0496910202 0 -0.4390475529 2.2303498836 -1.4680259382 0 -3.7642284851 -0.0005631461 -2.4454834056 0 -2.4653761392 -0.7308617332 -1.9653918648 0 1.7289874871 -0.7535125295 0.3122588683 0 -2.2581686941 1.0658382528 0.5003418253 0 0.9864238405 -0.7466163505 -2.3358573216 0 -1.3753637155 -2.0841064395 -1.6715732449 0 1.6869334075 1.9878832823 0.6424608803 0 1.0357374648 1.6721559039 3.3155180722 0 -0.5596683173 1.4876674825 -2.8146939992 0 -0.4645894238 2.6299290443 -0.5211832864 0 -2.9017304682 0.1516840634 -2.0404696631 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8679,-1.452,1.2415;1.0241,-2.8518,1.1733;-.4891,-1.1261,.9225;1.1008,-1.0469,2.5944;2.6479,-1.0354,.403;-1.7008,.3322,.8089;-1.2453,-2.0106,-.7138;-1.1856,2.0866,-.0484;1.6895,-1.1096,-2.8884;-2.6346,.7425,-.3483;1.3261,-.7597,-1.4117;-.5435,-1.7135,-2.034;1.5081,2.037,1.6081;1.7547,1.02,.475;1.0263,.7088,3.1788;1.7611,1.8281,3.9333;-1.4486,1.0874,-2.7174;.0549,.7258,-2.7252;.4326,2.394,-.0497;-.439,2.2304,-1.468;-3.7642,-.0006,-2.4455;-2.4654,-.7309,-1.9654;1.729,-.7535,.3123;-2.2582,1.0658,.5003;.9864,-.7466,-2.3359;-1.3754,-2.0841,-1.6716;1.6869,1.9879,.6425;1.0357,1.6722,3.3155;-.5597,1.4877,-2.8147;-.4646,2.6299,-.5212;-2.9017,.1517,-2.0405; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF39 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1094.3583531517 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) -0.0347259121 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.410180 0.000000 1.431650 2.308853 0.000000 1.431316 2.298519 2.308565 0.000000 2.011143 2.555220 3.181036 2.682492 0.000000 3.157308 4.206591 1.899357 3.597013 4.576696 0.000000 2.932758 3.069006 2.007854 4.168575 4.165984 2.831033 0.000000 4.289736 5.546392 3.427653 4.693669 4.964482 2.019499 4.151257 0.000000 4.224670 4.469325 4.389674 5.514640 3.428894 5.219474 3.762176 5.152340 0.000000 4.428380 5.349760 3.115983 5.080754 5.624045 1.542541 3.105367 1.998960 5.346031 0.000000 2.780025 3.339181 2.979539 4.022707 2.261974 3.909659 2.943471 4.033370 1.560452 4.367410 0.000000 3.576177 3.746908 3.014707 4.956778 4.072283 3.688659 1.524402 4.335296 2.465941 3.639533 2.189081 0.000000 3.566082 4.931898 3.803190 3.263267 3.491593 3.720498 5.418100 3.162703 5.491142 4.760762 4.119983 5.616048 0.000000 2.735784 4.001560 3.137017 3.031741 2.242330 3.539057 4.427001 3.171212 3.981496 4.474408 2.628911 4.364506 1.542356 0.000000 2.906379 4.086560 3.279373 1.851895 3.657428 3.632476 5.263781 4.147950 6.368418 5.083592 4.828980 5.958546 2.112607 2.817369 0.000000 4.336184 5.482934 4.780813 3.239494 4.631331 4.897380 6.735722 4.960277 7.427706 6.231568 5.954455 7.311804 2.348216 3.551430 1.536926 0.000000 5.242854 6.063723 4.366792 6.266575 5.569995 3.615135 3.695054 2.861995 3.834529 2.671772 3.579864 3.021777 5.324902 4.523003 6.405752 7.421834 0.000000 4.597614 5.379247 4.126851 5.703884 4.428453 3.965799 3.636518 3.248928 2.463148 3.589343 2.355365 2.604960 4.754892 3.635583 5.983379 6.961487 1.546409 0.000000 4.080201 5.418851 3.766403 4.390609 4.107751 3.088631 4.759944 1.647109 4.681161 3.496270 3.549563 4.664923 2.008141 1.977637 3.689901 4.236706 3.516113 3.175538 0.000000 4.754889 5.911460 4.121005 5.441935 4.867791 3.221737 4.382316 1.610332 4.207539 2.878842 3.472647 3.985594 3.645773 3.170621 5.104418 5.846126 1.971450 2.021941 1.672788 0.000000 6.095674 6.644757 4.830751 7.082626 7.092262 3.867799 3.658397 4.092844 5.582931 2.495346 5.249386 3.671045 6.955658 6.326896 7.421902 8.634978 2.572865 3.897637 5.393249 4.121799 0.000000 4.681347 5.150324 3.521573 5.797333 5.643369 3.067841 2.166281 3.640117 4.272964 2.194239 3.831763 2.159601 6.018290 5.179806 6.381760 7.694576 2.214801 3.008472 4.672576 3.622451 1.565516 0.000000 1.446597 2.375078 2.330501 2.385122 0.965457 3.631631 3.388164 4.085426 3.220632 4.659931 1.770455 3.404474 3.084633 1.781201 3.293783 4.447221 4.760777 3.770547 3.423233 4.095513 6.192536 4.772933 0.000000 4.081807 5.154989 2.848199 4.486794 5.338005 0.971680 3.458953 1.579087 5.639147 0.983004 4.453693 4.133692 4.044171 4.013203 4.253142 5.340528 3.318113 3.983729 3.050703 2.922287 3.476106 3.057926 4.386665 0.000000 3.648127 4.092318 3.596938 4.940705 3.216410 4.274889 3.034737 4.239888 0.965060 4.390862 0.984655 1.834829 4.855483 3.407711 5.703590 6.821428 3.072218 1.785286 3.923876 3.412833 4.810126 3.471659 2.750267 4.675083 0.000000 3.730672 3.799969 2.903833 5.040398 4.646523 3.478127 0.969381 4.479397 3.438541 3.365514 3.019810 0.980156 6.004533 4.903161 6.090499 7.520491 3.340279 3.324337 5.094382 4.419576 3.262938 1.762307 3.917023 3.926667 2.794315 0.000000 3.586364 4.913616 3.809268 3.655604 3.181398 3.774339 5.140573 2.956066 4.696947 4.605177 3.449523 5.083119 0.983319 0.984543 2.916392 3.295571 4.683098 3.949382 1.489085 3.005452 6.573012 5.606616 2.761531 4.053911 4.103484 5.595848 0.000000 3.753645 5.005557 3.985237 2.813804 4.291019 3.945494 5.916180 4.052426 6.830372 5.268627 5.324014 6.524830 1.808701 3.001741 0.973058 0.965510 6.550602 6.192577 3.494207 5.036751 7.682890 6.776452 3.922248 4.375232 6.147433 6.692832 2.769291 0.000000 5.208833 6.102703 4.561042 6.199945 5.196938 3.970899 4.137866 2.898714 3.436562 3.308129 3.251928 3.295015 4.913143 4.049358 6.248484 7.144070 0.979755 0.982951 3.074294 1.542609 3.552514 3.045473 4.476457 3.748641 2.758933 3.837923 4.153234 6.337102 0.000000 4.641590 5.927615 4.023982 5.067173 4.896595 2.928655 4.709691 1.019087 4.922175 2.881127 3.935632 4.599989 2.962634 2.917087 4.427545 5.043752 2.858542 2.958615 1.040628 1.028021 4.637892 4.169389 4.117534 2.589753 4.098724 4.937108 2.528901 4.229490 2.563980 0.000000 5.249122 5.895845 4.028937 6.240091 6.178849 3.097426 3.029724 3.264525 4.836224 1.812209 4.370380 3.006686 6.026072 5.363221 6.555937 7.761372 1.856161 3.088709 4.484300 3.273126 0.964945 0.987385 5.272406 2.775891 4.001492 2.732149 5.623663 6.819244 2.805268 3.793361 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6354,-1.2805,-.1003;-1.8045,-2.6803,-.1182;-.5991,-.9322,-1.0247;-2.8485,-.6829,-.5693;-1.8622,-1.1013,1.8899;.3011,.5566,-1.7867;1.0863,-2.0172,-.9071;.9124,2.1236,-.669;1.394,-1.6343,2.8229;1.8143,.8333,-1.9009;.3963,-1.0381,1.7817;1.8349,-1.9701,.42;-1.9372,2.1811,.7019;-1.2295,.9874,1.375;-3.118,1.1439,-.7098;-4.0334,2.3239,-.3468;3.1787,.7363,.3941;2.3315,.2935,1.6097;.0649,2.3351,.7274;1.7041,2.0014,.728;4.1011,-.1631,-1.833;2.9214,-.8817,-1.0962;-1.2587,-.7855,1.2057;.9352,1.2634,-1.993;1.3523,-1.1503,1.989;1.9477,-2.2319,-.5178;-1.2346,1.9717,1.3573;-3.14,2.1147,-.6473;2.817,1.0656,1.243;.9692,2.5448,.2572;3.3101,.0015,-1.3053; 0.5520379 0.3960525 0.3192542 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= 1.81D-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 -1013.04421311453 -1013.04421311 1 1.009731652817e+03 -4.588895065980e+03 1.471783776566e+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. PT3869.800S Wed Mar 13 18:24:32 2024 -24.65117 -24.64464 -24.63905 -19.16996 -19.13280 -19.13182 -19.13154 -19.13099 -19.12725 -19.12700 -19.12558 -19.12308 -6.85724 -1.19949 -1.15837 -1.15196 -1.07581 -1.02966 -1.02694 -1.02294 -1.01723 -1.01398 -1.01183 -1.00395 -1.00116 -0.58087 -0.56900 -0.56078 -0.54806 -0.54575 -0.54276 -0.53617 -0.53383 -0.53198 -0.52832 -0.51983 -0.50121 -0.49796 -0.44306 -0.44068 -0.42867 -0.42746 -0.41849 -0.41490 -0.41209 -0.40640 -0.40295 -0.39897 -0.39237 -0.38529 -0.37786 -0.37099 -0.35961 -0.33450 -0.33281 -0.33189 -0.33016 -0.32828 -0.32758 -0.32373 -0.32178 -0.00639 0.01940 0.02468 0.02924 0.05665 0.06934 0.06955 0.07924 0.09142 0.10415 0.10923 0.11705 0.12258 0.12725 0.13075 0.13637 0.14478 0.15560 0.15758 0.16460 0.16895 0.17447 0.17825 0.18183 0.19044 0.19212 0.20221 0.20550 0.20668 0.21241 0.21998 0.22507 0.22795 0.23000 0.23900 0.24654 0.25103 0.25402 0.25929 0.25981 0.26108 0.26824 0.26974 0.27588 0.27663 0.28161 0.28703 0.29314 0.29480 0.30018 0.30527 0.31226 0.31414 0.32129 0.32740 0.33079 0.34201 0.36095 0.36430 0.37643 0.38823 0.39464 0.40854 0.42810 0.43340 0.44793 0.45303 0.46369 0.48722 0.49468 0.49880 0.50852 0.51186 0.52858 0.52977 0.53320 0.54959 0.55621 0.56016 0.56334 0.56834 0.58296 0.59248 0.60028 0.60588 0.61656 0.63324 0.64304 0.65366 0.65792 0.66680 0.68423 0.69379 0.70048 0.71262 0.77774 0.94005 0.95171 0.95641 0.96865 0.97376 0.98480 0.98882 0.99550 1.00039 1.01411 1.01910 1.02815 1.03139 1.04137 1.04707 1.05761 1.07581 1.07669 1.08423 1.08938 1.09746 1.10169 1.10796 1.11395 1.12800 1.15527 1.16351 1.18167 1.20775 1.21235 1.23128 1.24668 1.25569 1.26936 1.29501 1.30160 1.31175 1.31748 1.32560 1.33694 1.33801 1.35941 1.36596 1.36730 1.37533 1.38172 1.39364 1.40208 1.40658 1.41368 1.42202 1.43924 1.44662 1.45376 1.45876 1.46453 1.49698 1.50393 1.51301 1.51845 1.53808 1.54811 1.55877 1.56813 1.58108 1.59032 1.60877 1.61936 1.63735 1.65543 1.66082 1.66450 1.68990 1.70731 1.70802 1.72087 1.73639 1.74187 1.76455 1.78538 1.79392 1.81608 1.83893 1.84974 1.87206 1.96624 2.02429 2.04031 2.05080 2.05660 2.09884 2.12358 2.13546 2.18821 2.20058 2.21840 2.22735 2.24601 2.25480 2.28711 2.30112 2.32697 2.34669 2.35700 2.40412 2.42239 2.43896 2.45168 2.49266 2.50877 2.55501 2.57441 2.59605 2.67077 2.68658 2.70349 2.70478 2.71660 2.73689 2.75871 2.77683 2.79244 2.80192 2.82676 2.84834 2.87605 2.88831 2.95418 3.07032 3.07478 3.10021 3.10482 3.10907 3.11317 3.11685 3.12615 3.13482 3.14398 3.15046 3.15652 3.16292 3.17186 3.18268 3.18776 3.23218 3.27620 3.31107 3.32137 3.32205 3.32684 3.33977 3.34805 3.36115 3.37954 3.48386 3.52721 3.65892 3.67010 3.68195 3.71442 3.72477 3.74154 3.75903 3.78585 3.80828 3.81387 3.81690 3.84280 3.84818 3.88082 3.88849 3.89365 3.90257 3.91024 3.91917 3.92538 3.93102 3.94407 3.95078 3.95950 3.96182 3.97485 4.09673 4.21635 4.23631 4.36315 4.64862 4.67957 4.98289 4.99080 4.99690 5.01679 5.01868 5.03139 5.04369 5.14402 5.23008 5.35185 5.38455 5.41593 5.42020 5.42708 5.45883 5.48081 5.49453 5.56993 5.63594 5.64930 5.66389 5.67406 5.67880 5.68838 5.72929 5.75422 5.76347 6.33380 6.34503 6.34782 6.41380 6.42773 6.46416 6.53105 6.64568 6.67264 14.55554 49.87694 49.89185 49.91762 49.92753 49.93596 49.93715 49.94434 49.96528 49.98331 66.83378 66.84751 66.85840 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.025766 -0.447306 -0.507373 -0.476337 0.330155 0.321908 0.298208 0.431570 0.357659 0.386973 0.389562 0.367154 0.402152 0.414411 0.337703 0.326261 0.360450 0.389780 0.525416 0.456210 0.365477 0.387467 -0.780962 -0.660041 -0.746132 -0.653907 -0.802771 -0.682319 -0.699012 -0.646408 -0.771714 -0.00000 2.4136 0.7039 4.4963 5.1514 -70.0588 -105.0984 -77.5821 -12.0722 -14.1058 -9.2100 14.1877 -20.8520 6.6643 -12.0722 -14.1058 -9.2100 -11.5071 17.7098 36.4650 -7.6779 28.7294 -23.9164 14.8317 -51.8550 20.1646 -6.4068 -1686.3271 -1618.9939 -686.4387 -220.2607 -247.0172 -33.4086 -38.8692 -17.7400 -55.5864 -628.8602 -433.7291 -367.7297 -40.5629 -1.8647 -9.7843 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-059 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0442131 RMSD=2.889e-09 Dipole=0.9496855,0.6023031,-1.6861035 Quadrupole=16.1863346,-18.7279132,2.5415785,-0.0407623,6.2483408,8.7673935 PG=C01 [X(B1F3H18O9)] 0 0.8679485653 -1.4519505239 1.2414739461 0 1.0240896987 -2.8517985338 1.1732535386 0 -0.4891343733 -1.1260928769 0.922468432 0 1.1007986907 -1.0468933362 2.5943876168 0 2.6478921269 -1.0354447054 0.4030102171 0 -1.7007785867 0.33218963 0.8089476709 0 -1.2453454118 -2.0106015442 -0.713767141 0 -1.1855631696 2.0865568113 -0.0484456046 0 1.6894842584 -1.1096082681 -2.888382521 0 -2.6345557005 0.7425408807 -0.3482498957 0 1.3260652847 -0.759714481 -1.4117269124 0 -0.5434904086 -1.7134764438 -2.0339627317 0 1.5081267256 2.0369850405 1.6081382259 0 1.7546930566 1.0200485803 0.4750416723 0 1.0263054644 0.7088011769 3.1787695316 0 1.7611453435 1.8280896239 3.9333187904 0 -1.4486133781 1.0873742958 -2.717426047 0 0.0549032591 0.7257708758 -2.7252046905 0 0.4325961509 2.3940080841 -0.0496910202 0 -0.4390475529 2.2303498836 -1.4680259382 0 -3.7642284851 -0.0005631461 -2.4454834056 0 -2.4653761392 -0.7308617332 -1.9653918648 0 1.7289874871 -0.7535125295 0.3122588683 0 -2.2581686941 1.0658382528 0.5003418253 0 0.9864238405 -0.7466163505 -2.3358573216 0 -1.3753637155 -2.0841064395 -1.6715732449 0 1.6869334075 1.9878832823 0.6424608803 0 1.0357374648 1.6721559039 3.3155180722 0 -0.5596683173 1.4876674825 -2.8146939992 0 -0.4645894238 2.6299290443 -0.5211832864 0 -2.9017304682 0.1516840634 -2.0404696631 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8679,-1.452,1.2415;1.0241,-2.8518,1.1733;-.4891,-1.1261,.9225;1.1008,-1.0469,2.5944;2.6479,-1.0354,.403;-1.7008,.3322,.8089;-1.2453,-2.0106,-.7138;-1.1856,2.0866,-.0484;1.6895,-1.1096,-2.8884;-2.6346,.7425,-.3483;1.3261,-.7597,-1.4117;-.5435,-1.7135,-2.034;1.5081,2.037,1.6081;1.7547,1.02,.475;1.0263,.7088,3.1788;1.7611,1.8281,3.9333;-1.4486,1.0874,-2.7174;.0549,.7258,-2.7252;.4326,2.394,-.0497;-.439,2.2304,-1.468;-3.7642,-.0006,-2.4455;-2.4654,-.7309,-1.9654;1.729,-.7535,.3123;-2.2582,1.0658,.5003;.9864,-.7466,-2.3359;-1.3754,-2.0841,-1.6716;1.6869,1.9879,.6425;1.0357,1.6722,3.3155;-.5597,1.4877,-2.8147;-.4646,2.6299,-.5212;-2.9017,.1517,-2.0405; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/C #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 9-agua-BF3/ CONF39 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1094.3583531517 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) -0.0347259121 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.410180 0.000000 1.431650 2.308853 0.000000 1.431316 2.298519 2.308565 0.000000 2.011143 2.555220 3.181036 2.682492 0.000000 3.157308 4.206591 1.899357 3.597013 4.576696 0.000000 2.932758 3.069006 2.007854 4.168575 4.165984 2.831033 0.000000 4.289736 5.546392 3.427653 4.693669 4.964482 2.019499 4.151257 0.000000 4.224670 4.469325 4.389674 5.514640 3.428894 5.219474 3.762176 5.152340 0.000000 4.428380 5.349760 3.115983 5.080754 5.624045 1.542541 3.105367 1.998960 5.346031 0.000000 2.780025 3.339181 2.979539 4.022707 2.261974 3.909659 2.943471 4.033370 1.560452 4.367410 0.000000 3.576177 3.746908 3.014707 4.956778 4.072283 3.688659 1.524402 4.335296 2.465941 3.639533 2.189081 0.000000 3.566082 4.931898 3.803190 3.263267 3.491593 3.720498 5.418100 3.162703 5.491142 4.760762 4.119983 5.616048 0.000000 2.735784 4.001560 3.137017 3.031741 2.242330 3.539057 4.427001 3.171212 3.981496 4.474408 2.628911 4.364506 1.542356 0.000000 2.906379 4.086560 3.279373 1.851895 3.657428 3.632476 5.263781 4.147950 6.368418 5.083592 4.828980 5.958546 2.112607 2.817369 0.000000 4.336184 5.482934 4.780813 3.239494 4.631331 4.897380 6.735722 4.960277 7.427706 6.231568 5.954455 7.311804 2.348216 3.551430 1.536926 0.000000 5.242854 6.063723 4.366792 6.266575 5.569995 3.615135 3.695054 2.861995 3.834529 2.671772 3.579864 3.021777 5.324902 4.523003 6.405752 7.421834 0.000000 4.597614 5.379247 4.126851 5.703884 4.428453 3.965799 3.636518 3.248928 2.463148 3.589343 2.355365 2.604960 4.754892 3.635583 5.983379 6.961487 1.546409 0.000000 4.080201 5.418851 3.766403 4.390609 4.107751 3.088631 4.759944 1.647109 4.681161 3.496270 3.549563 4.664923 2.008141 1.977637 3.689901 4.236706 3.516113 3.175538 0.000000 4.754889 5.911460 4.121005 5.441935 4.867791 3.221737 4.382316 1.610332 4.207539 2.878842 3.472647 3.985594 3.645773 3.170621 5.104418 5.846126 1.971450 2.021941 1.672788 0.000000 6.095674 6.644757 4.830751 7.082626 7.092262 3.867799 3.658397 4.092844 5.582931 2.495346 5.249386 3.671045 6.955658 6.326896 7.421902 8.634978 2.572865 3.897637 5.393249 4.121799 0.000000 4.681347 5.150324 3.521573 5.797333 5.643369 3.067841 2.166281 3.640117 4.272964 2.194239 3.831763 2.159601 6.018290 5.179806 6.381760 7.694576 2.214801 3.008472 4.672576 3.622451 1.565516 0.000000 1.446597 2.375078 2.330501 2.385122 0.965457 3.631631 3.388164 4.085426 3.220632 4.659931 1.770455 3.404474 3.084633 1.781201 3.293783 4.447221 4.760777 3.770547 3.423233 4.095513 6.192536 4.772933 0.000000 4.081807 5.154989 2.848199 4.486794 5.338005 0.971680 3.458953 1.579087 5.639147 0.983004 4.453693 4.133692 4.044171 4.013203 4.253142 5.340528 3.318113 3.983729 3.050703 2.922287 3.476106 3.057926 4.386665 0.000000 3.648127 4.092318 3.596938 4.940705 3.216410 4.274889 3.034737 4.239888 0.965060 4.390862 0.984655 1.834829 4.855483 3.407711 5.703590 6.821428 3.072218 1.785286 3.923876 3.412833 4.810126 3.471659 2.750267 4.675083 0.000000 3.730672 3.799969 2.903833 5.040398 4.646523 3.478127 0.969381 4.479397 3.438541 3.365514 3.019810 0.980156 6.004533 4.903161 6.090499 7.520491 3.340279 3.324337 5.094382 4.419576 3.262938 1.762307 3.917023 3.926667 2.794315 0.000000 3.586364 4.913616 3.809268 3.655604 3.181398 3.774339 5.140573 2.956066 4.696947 4.605177 3.449523 5.083119 0.983319 0.984543 2.916392 3.295571 4.683098 3.949382 1.489085 3.005452 6.573012 5.606616 2.761531 4.053911 4.103484 5.595848 0.000000 3.753645 5.005557 3.985237 2.813804 4.291019 3.945494 5.916180 4.052426 6.830372 5.268627 5.324014 6.524830 1.808701 3.001741 0.973058 0.965510 6.550602 6.192577 3.494207 5.036751 7.682890 6.776452 3.922248 4.375232 6.147433 6.692832 2.769291 0.000000 5.208833 6.102703 4.561042 6.199945 5.196938 3.970899 4.137866 2.898714 3.436562 3.308129 3.251928 3.295015 4.913143 4.049358 6.248484 7.144070 0.979755 0.982951 3.074294 1.542609 3.552514 3.045473 4.476457 3.748641 2.758933 3.837923 4.153234 6.337102 0.000000 4.641590 5.927615 4.023982 5.067173 4.896595 2.928655 4.709691 1.019087 4.922175 2.881127 3.935632 4.599989 2.962634 2.917087 4.427545 5.043752 2.858542 2.958615 1.040628 1.028021 4.637892 4.169389 4.117534 2.589753 4.098724 4.937108 2.528901 4.229490 2.563980 0.000000 5.249122 5.895845 4.028937 6.240091 6.178849 3.097426 3.029724 3.264525 4.836224 1.812209 4.370380 3.006686 6.026072 5.363221 6.555937 7.761372 1.856161 3.088709 4.484300 3.273126 0.964945 0.987385 5.272406 2.775891 4.001492 2.732149 5.623663 6.819244 2.805268 3.793361 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6354,-1.2805,-.1003;-1.8045,-2.6803,-.1182;-.5991,-.9322,-1.0247;-2.8485,-.6829,-.5693;-1.8622,-1.1013,1.8899;.3011,.5566,-1.7867;1.0863,-2.0172,-.9071;.9124,2.1236,-.669;1.394,-1.6343,2.8229;1.8143,.8333,-1.9009;.3963,-1.0381,1.7817;1.8349,-1.9701,.42;-1.9372,2.1811,.7019;-1.2295,.9874,1.375;-3.118,1.1439,-.7098;-4.0334,2.3239,-.3468;3.1787,.7363,.3941;2.3315,.2935,1.6097;.0649,2.3351,.7274;1.7041,2.0014,.728;4.1011,-.1631,-1.833;2.9214,-.8817,-1.0962;-1.2587,-.7855,1.2057;.9352,1.2634,-1.993;1.3523,-1.1503,1.989;1.9477,-2.2319,-.5178;-1.2346,1.9717,1.3573;-3.14,2.1147,-.6473;2.817,1.0656,1.243;.9692,2.5448,.2572;3.3101,.0015,-1.3053; 0.5520379 0.3960525 0.3192542 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= 4.42D-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 -1013.05104854907 -1013.08946023518 -0.038411686109 -1013.08962874106 -0.000168505875 -1013.08977722460 -0.000148483540 -1013.08978584086 -0.000008616267 -1013.08978677827 -0.000000937405 -1013.08978680072 -0.000000022455 -1013.08978681147 -0.000000010749 -1013.08978681154 -0.000000000063 -1013.08978681 9 1.009602873305e+03 -4.589243056191e+03 1.472214972592e+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. PT2880.500S Wed Mar 13 18:30:35 2024 -24.64934 -24.64283 -24.63718 -19.16940 -19.13244 -19.13162 -19.13124 -19.13060 -19.12701 -19.12694 -19.12358 -19.12294 -6.84714 -1.19589 -1.15558 -1.14896 -1.07473 -1.02864 -1.02563 -1.02182 -1.01587 -1.01281 -1.01056 -1.00227 -0.99990 -0.57765 -0.56787 -0.55973 -0.54651 -0.54454 -0.54121 -0.53480 -0.53255 -0.53095 -0.52701 -0.51744 -0.49846 -0.49522 -0.44292 -0.43970 -0.42803 -0.42700 -0.41794 -0.41424 -0.41194 -0.40600 -0.40275 -0.39887 -0.39175 -0.38472 -0.37764 -0.37021 -0.35857 -0.33468 -0.33302 -0.33204 -0.33035 -0.32836 -0.32767 -0.32379 -0.32138 -0.00686 0.01848 0.02379 0.02870 0.05530 0.06702 0.06826 0.07716 0.09016 0.10243 0.10770 0.11405 0.12068 0.12506 0.12842 0.13392 0.14311 0.15382 0.15525 0.16087 0.16582 0.17219 0.17470 0.17809 0.18657 0.18888 0.19626 0.19869 0.20148 0.21002 0.21562 0.22088 0.22180 0.22568 0.23279 0.23651 0.24585 0.24733 0.25155 0.25348 0.25656 0.26347 0.26547 0.26743 0.27167 0.27514 0.27991 0.28418 0.28824 0.29489 0.29532 0.29840 0.30747 0.31141 0.31698 0.32205 0.32557 0.34845 0.35390 0.36689 0.37264 0.38223 0.39051 0.40149 0.40763 0.42217 0.42962 0.43658 0.44829 0.45942 0.46469 0.46656 0.47436 0.49242 0.49457 0.49824 0.51020 0.51447 0.51949 0.52661 0.53200 0.54102 0.54374 0.55492 0.56127 0.56637 0.57300 0.57512 0.58102 0.58933 0.59809 0.61343 0.62101 0.62990 0.63549 0.64451 0.65263 0.65861 0.66704 0.67092 0.67781 0.68670 0.69304 0.69642 0.70392 0.71680 0.73158 0.73594 0.73746 0.74614 0.76483 0.77749 0.78694 0.79131 0.81672 0.82949 0.83827 0.84880 0.85169 0.85929 0.86208 0.87544 0.88792 0.88889 0.89462 0.90203 0.91051 0.91187 0.92726 0.93604 0.94601 0.95018 0.95516 0.96467 0.97280 0.97650 0.98181 0.98606 0.98998 0.99361 1.00350 1.00637 1.02109 1.02415 1.02656 1.03470 1.04435 1.05064 1.06675 1.07043 1.07375 1.08443 1.08893 1.09305 1.09695 1.11023 1.11424 1.11998 1.12742 1.13385 1.14070 1.15041 1.15558 1.15722 1.16210 1.17341 1.17724 1.18417 1.20341 1.20898 1.22333 1.22842 1.22963 1.24596 1.25135 1.25872 1.26046 1.27146 1.28387 1.28922 1.29659 1.30489 1.31742 1.32825 1.33205 1.34678 1.35012 1.35774 1.36325 1.37508 1.37890 1.38305 1.38687 1.39200 1.40061 1.40286 1.41588 1.42940 1.43435 1.44366 1.45200 1.45715 1.47050 1.48971 1.49757 1.50733 1.51252 1.52256 1.52942 1.53145 1.54752 1.55058 1.55889 1.56706 1.59016 1.59314 1.60168 1.61221 1.62248 1.62717 1.63445 1.64449 1.65088 1.65746 1.66601 1.69859 1.71507 1.73185 1.74103 1.75641 1.76574 1.78922 1.80074 1.80765 1.82652 1.85260 1.86050 1.86638 1.89212 1.90787 1.92090 1.93205 1.93924 1.96558 1.98800 2.00235 2.02977 2.04210 2.07328 2.09106 2.09885 2.11440 2.15733 2.16789 2.19827 2.22540 2.23892 2.23994 2.25281 2.26464 2.29330 2.31106 2.32621 2.34058 2.34781 2.37640 2.41290 2.43381 2.53145 2.57875 2.61258 2.67143 2.71129 2.72715 2.73933 2.74617 2.75690 2.76292 2.78460 2.79536 2.80523 2.82688 2.82976 2.84307 2.85005 2.86503 2.88330 2.89960 2.94393 2.98994 3.00202 3.04613 3.06902 3.11216 3.11692 3.13137 3.16699 3.17270 3.19934 3.22211 3.23231 3.25473 3.25916 3.28360 3.28828 3.30325 3.31121 3.31746 3.32449 3.35828 3.36066 3.37235 3.37952 3.39435 3.39698 3.40846 3.41779 3.42789 3.43905 3.44525 3.45432 3.46334 3.47263 3.47543 3.48901 3.50531 3.51423 3.51678 3.53121 3.54268 3.55551 3.57013 3.57543 3.59818 3.60045 3.61059 3.62652 3.64706 3.66271 3.74536 3.82852 3.84040 3.89005 3.91264 3.93297 3.95621 3.96990 3.99063 4.01186 4.03251 4.04537 4.05610 4.06354 4.08406 4.10284 4.12060 4.12854 4.14158 4.14524 4.15833 4.18405 4.20128 4.20920 4.22921 4.24177 4.26681 4.27662 4.28369 4.30488 4.32160 4.34461 4.35036 4.35549 4.36853 4.39099 4.41963 4.44609 4.63847 4.64742 4.65636 4.65704 4.66727 4.67672 4.68851 4.69970 4.70595 4.71142 4.71931 4.73852 4.74495 4.75108 4.76344 4.78086 4.79087 4.80476 4.84457 4.85915 4.86770 4.87600 4.88268 4.90319 4.90595 4.91515 4.92585 4.94010 4.97805 4.97981 4.99848 5.02155 5.03237 5.03438 5.03719 5.03974 5.06385 5.08361 5.09052 5.11638 5.13876 5.15471 5.16116 5.17354 5.18381 5.19966 5.21866 5.22428 5.23795 5.24881 5.25939 5.26989 5.27471 5.28020 5.31111 5.31871 5.32854 5.33382 5.34268 5.35520 5.36357 5.37348 5.38374 5.38976 5.39765 5.40109 5.40569 5.42786 5.43828 5.44424 5.45189 5.45983 5.47390 5.47664 5.49182 5.50866 5.51233 5.51746 5.53721 5.54842 5.56843 5.57198 5.57916 5.58500 5.59941 5.60287 5.60362 5.61085 5.62865 5.63710 5.64688 5.65885 5.68368 5.70921 5.74135 5.75786 5.75833 5.77776 5.79873 5.80517 5.81820 5.82476 5.84227 5.87876 5.90312 5.92194 5.96716 5.98113 5.99427 6.12324 6.45074 6.46810 6.51335 6.53561 6.56622 6.59107 6.64752 6.65531 6.65896 6.65956 6.67777 6.71290 6.73120 6.74280 6.75854 6.78892 6.80663 6.85685 6.87663 6.92254 6.94256 6.94926 6.96979 6.97492 6.99138 7.00124 7.01193 7.01883 7.02459 7.04004 7.05393 7.06876 7.09178 7.09364 7.09501 7.12723 7.14110 7.15500 7.17073 7.24573 7.33426 7.36541 7.39723 7.43242 7.44672 7.65261 8.05578 8.07780 14.35528 14.36365 14.37540 14.37590 14.38207 14.38637 14.39675 14.40284 14.41161 14.41421 14.42011 14.42531 14.43386 14.44039 14.44462 14.45037 14.45802 14.46347 14.46884 14.47301 14.47690 14.48440 14.49568 14.51390 14.51770 14.53732 14.60471 14.66580 14.66789 14.67267 14.67820 14.68504 14.69232 14.69937 14.70421 14.83991 14.90232 14.99800 15.06240 15.06269 15.06466 15.07038 15.07399 15.08044 15.09588 16.01593 19.33563 19.35348 19.36904 19.37507 19.39842 19.40241 19.40956 19.41134 19.45110 19.48424 19.52061 19.56171 19.60369 19.64789 19.68886 50.01248 50.02744 50.03538 50.04886 50.06509 50.07082 50.08204 50.09939 50.18779 66.99383 67.06409 67.07749 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.326925 -0.561808 -0.491518 -0.529237 0.311392 0.379724 0.303077 0.534562 0.318156 0.416050 0.479484 0.394148 0.438162 0.516924 0.426351 0.296034 0.378880 0.432041 0.651917 0.567851 0.323424 0.437292 -0.999943 -0.797526 -0.758056 -0.714731 -0.951418 -0.744846 -0.825941 -0.816738 -0.740632 -0.00000 2.6487 1.0557 4.3922 5.2366 -69.7404 -103.2060 -76.8404 -11.8325 -13.7126 -9.0399 13.5218 -19.9437 6.4219 -11.8325 -13.7126 -9.0399 -7.5273 20.7606 35.8927 -6.4874 29.1534 -23.1552 15.2589 -49.6940 19.3783 -6.0282 -1686.7050 -1597.7552 -682.0010 -213.3030 -243.1439 -36.5203 -37.1129 -16.6692 -55.6572 -620.0347 -430.4498 -362.5183 -38.9854 -1.2058 -9.0229 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-059 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0897868 RMSD=7.180e-09 Dipole=0.8572955,0.7427425,-1.719849 Quadrupole=15.6486176,-18.0033366,2.354719,-0.0605158,5.9920251,8.6706722 PG=C01 [X(B1F3H18O9)] 0 0.8679485653 -1.4519505239 1.2414739461 0 1.0240896987 -2.8517985338 1.1732535386 0 -0.4891343733 -1.1260928769 0.922468432 0 1.1007986907 -1.0468933362 2.5943876168 0 2.6478921269 -1.0354447054 0.4030102171 0 -1.7007785867 0.33218963 0.8089476709 0 -1.2453454118 -2.0106015442 -0.713767141 0 -1.1855631696 2.0865568113 -0.0484456046 0 1.6894842584 -1.1096082681 -2.888382521 0 -2.6345557005 0.7425408807 -0.3482498957 0 1.3260652847 -0.759714481 -1.4117269124 0 -0.5434904086 -1.7134764438 -2.0339627317 0 1.5081267256 2.0369850405 1.6081382259 0 1.7546930566 1.0200485803 0.4750416723 0 1.0263054644 0.7088011769 3.1787695316 0 1.7611453435 1.8280896239 3.9333187904 0 -1.4486133781 1.0873742958 -2.717426047 0 0.0549032591 0.7257708758 -2.7252046905 0 0.4325961509 2.3940080841 -0.0496910202 0 -0.4390475529 2.2303498836 -1.4680259382 0 -3.7642284851 -0.0005631461 -2.4454834056 0 -2.4653761392 -0.7308617332 -1.9653918648 0 1.7289874871 -0.7535125295 0.3122588683 0 -2.2581686941 1.0658382528 0.5003418253 0 0.9864238405 -0.7466163505 -2.3358573216 0 -1.3753637155 -2.0841064395 -1.6715732449 0 1.6869334075 1.9878832823 0.6424608803 0 1.0357374648 1.6721559039 3.3155180722 0 -0.5596683173 1.4876674825 -2.8146939992 0 -0.4645894238 2.6299290443 -0.5211832864 0 -2.9017304682 0.1516840634 -2.0404696631