Gaussian 16 GINC-CIBELES2-019 LAMSABHI Optimization 9-agua-BF3/ CONF37 gas 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 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:1.3194,-.7408,.7592;1.035,-1.7253,1.7377;2.3477,-1.2293,-.0988;.1706,-.4968,-.0108;2.5201,.4495,1.8791;-1.7651,1.3474,1.4541;2.0745,-.5146,-1.7414;-1.5662,2.0468,-.3972;-.7799,.4844,3.3125;-2.4578,.5124,.309;.2376,1.0858,2.3266;2.5168,.0052,-3.1326;1.7419,1.6232,-1.5453;1.6629,1.8077,-.0183;-3.4642,-1.4068,-.832;-2.1038,-1.8022,-.1766;-1.5127,-.3557,-2.1301;-.1173,.0263,-2.7192;-.0371,2.4445,-1.0426;-1.104,1.6019,-1.9265;-.9294,-3.726,.1948;-.6016,-2.6338,1.2148;1.7111,.5282,1.3648;-2.3057,1.4235,.6287;-.6319,1.2475,2.7446;1.8476,.1149,-2.4504;1.4995,2.2725,-.8623;-2.5703,-1.0871,-.6738;-1.0585,.2693,-2.7234;-1.0321,2.3766,-1.2637;-1.3423,-3.0587,.7529; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6121566/Gau-267363.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6121566/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF37 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9-agua-BF3/ CONF37 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 5 6 6 7 8 8 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 22 2 3 4 23 22 7 23 24 25 26 24 30 25 24 28 23 25 26 26 27 23 27 28 28 31 28 29 29 27 30 29 30 31 31 1.417 1.4256 1.4043 1.4596 1.9434 1.8121 0.9619 0.9896 1.7203 0.9748 1.41 1.07 0.9627 0.9775 1.8807 1.8459 0.9781 0.9619 1.7622 0.973 1.8847 0.9773 0.9625 0.988 1.7386 1.9428 0.9742 0.972 1.5567 1.0216 1.5533 1.0221 0.9629 0.9708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 3 26 23 28 1 1 1 5 5 11 6 6 8 6 6 9 7 7 12 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 16 16 21 1 1 1 1 1 1 2 3 7 13 14 17 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 22 7 26 27 27 29 5 11 14 11 14 14 8 10 10 9 11 11 12 13 13 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 21 22 22 108.7998 109.5829 111.8063 108.6408 110.7342 107.2173 107.9406 107.5544 161.6252 161.189 163.9238 162.1614 112.1129 105.3408 106.1931 114.6744 118.0026 99.0237 110.7504 106.63 104.8103 112.7864 105.9396 104.9367 106.2744 101.1331 120.2365 104.312 103.7899 108.515 115.0855 108.928 92.2319 106.3103 120.4933 113.1206 106.7562 102.959 103.9238 109.3519 104.8571 105.0273 112.2549 105.7985 104.5965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 24 24 24 23 28 27 29 2 24 24 24 23 28 27 29 2 6 8 10 11 16 19 20 22 6 8 10 11 16 19 20 22 25 30 28 25 31 30 30 31 25 30 28 25 31 30 30 31 3 1 1 8 1 2 1 6 3 1 1 8 1 2 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 173.6244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.1681 177.5284 175.1184 181.4199 174.4414 168.8021 180.3275 174.7675 171.2682 193.2263 170.2221 177.6066 190.8604 180.7391 166.8235 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 3 4 23 2 4 23 2 2 2 3 3 3 4 4 4 1 1 1 1 1 5 5 14 14 8 8 10 10 3 3 6 6 6 8 8 8 6 6 10 10 27 27 26 26 27 27 27 23 23 13 13 14 14 10 10 15 15 17 17 29 29 29 28 28 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 23 23 23 23 23 23 24 24 24 24 7 7 24 24 24 24 24 24 24 24 24 24 13 13 13 13 14 14 14 14 14 27 27 27 27 28 28 28 28 28 28 17 17 17 17 17 29 29 29 29 2 2 2 3 3 3 23 23 23 23 23 23 23 23 23 31 31 7 25 25 25 25 25 25 25 25 25 25 26 26 28 28 28 28 28 28 30 30 30 30 26 26 27 27 23 23 23 27 27 30 30 30 30 31 31 31 31 31 31 28 28 28 29 29 30 30 30 30 22 22 22 7 7 7 5 11 14 5 11 14 5 11 14 16 21 26 6 9 6 9 6 9 9 11 9 11 12 13 15 16 17 15 16 17 19 20 19 20 7 12 14 19 1 5 11 13 19 8 20 8 20 21 22 21 22 21 22 10 15 16 18 20 8 19 8 19 -101.9214 16.7302 135.4623 148.8693 29.6275 -87.8702 62.5001 -62.8607 -167.2803 -59.0064 175.6329 71.2132 -177.3728 57.2664 -47.1532 -28.0893 87.2533 37.7245 -60.2131 56.4168 177.1394 -66.2307 48.6485 165.2784 -148.6258 -35.1439 -37.2476 76.2343 138.6249 12.3186 123.1035 0.4633 -113.5228 -121.7719 115.5878 1.6018 9.7341 120.1109 -103.6397 6.7371 -49.7551 -166.1971 48.382 -65.2003 14.3124 141.0666 -94.6567 -47.3355 62.8378 117.7322 8.446 9.0619 -100.2243 -148.336 -34.3225 88.0251 -157.9614 -46.8953 67.1182 -17.2207 103.8 -128.9127 121.9488 12.8527 -2.5917 109.9974 -112.2333 0.3558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1124.5828641476 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= 1.38D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 29 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00069 0.00254 0.00323 0.00344 0.00464 0.00692 0.00777 0.00867 0.01001 0.01301 0.01441 0.01581 0.01641 0.01698 0.02057 0.02227 0.02476 0.02591 0.02812 0.02976 0.03506 0.03737 0.03942 0.04034 0.04219 0.04604 0.04773 0.04981 0.05066 0.05254 0.05523 0.05630 0.05882 0.06129 0.06269 0.06338 0.06503 0.06689 0.06799 0.06995 0.07254 0.07514 0.07608 0.08082 0.08197 0.08356 0.08615 0.09399 0.09893 0.10150 0.10443 0.10853 0.11055 0.11400 0.12537 0.13268 0.13347 0.14700 0.16112 0.17085 0.18181 0.19650 0.20414 0.26504 0.34342 0.35460 0.39813 0.40782 0.41925 0.43581 0.45576 0.47507 0.48790 0.49375 0.49830 0.50359 0.51364 0.51803 0.52794 0.53534 0.54875 0.54895 0.54923 0.55003 0.55063 0.72826 -4.39632628e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.68450 2.69942 2.65185 2.75596 3.40373 3.34903 1.81854 1.86298 3.28872 1.84738 2.73835 1.99318 1.81726 1.84750 3.53065 3.41358 1.85154 1.81841 3.70617 1.84001 3.52104 1.84954 1.81890 1.86645 3.28634 3.57019 1.84662 1.84195 2.95835 1.92924 2.91843 1.94079 1.81706 1.84213 1.89263 1.90456 1.95108 1.89891 1.93867 1.87718 1.91579 1.90305 2.83590 2.72625 2.87797 2.83545 1.94907 1.85454 1.83954 2.03297 2.03741 1.72563 1.92239 1.86075 1.82489 2.08496 1.90357 1.85111 1.86367 1.67831 2.17679 1.81703 1.81091 1.90517 2.02736 1.84817 1.62328 1.85306 2.11295 1.98099 1.85863 1.80856 1.82051 1.89543 1.81815 1.82367 2.16088 1.89438 1.84662 3.03038 3.07305 3.09489 2.97564 3.15185 3.05441 2.96479 3.08444 3.04039 3.01023 3.38859 3.08144 3.03537 3.30546 3.18866 3.05883 -1.86488 0.20105 2.27523 2.52514 0.45563 -1.60747 1.13631 -1.09775 -2.91806 -0.98033 3.06880 1.24850 -3.05653 0.99260 -0.82771 -0.27104 2.05878 0.59765 -0.97974 1.25544 3.10667 -0.94134 0.90198 3.13715 -2.84903 -0.72691 -0.91525 1.20687 2.60256 0.34903 2.17771 0.06471 -1.92920 -2.11383 2.05636 0.06245 0.15469 2.05936 -1.81570 0.08897 -1.09818 -3.11135 1.02194 -0.97122 0.18974 2.36417 -1.72465 -0.81189 1.11318 2.11745 0.22455 0.21772 -1.67519 -3.08832 -0.88425 1.05829 -3.02082 -1.34225 0.86182 -0.42137 1.72823 -2.31985 2.25915 0.34469 -0.06439 1.88256 -1.97982 -0.03287 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00006 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00006 -0.00002 -0.00002 -0.00000 -0.00020 -0.00017 0.00000 -0.00000 0.00007 0.00001 -0.00009 0.00004 0.00000 0.00000 0.00013 0.00010 -0.00001 0.00000 0.00009 0.00002 0.00008 -0.00001 0.00000 0.00000 -0.00008 -0.00000 0.00000 0.00001 -0.00005 0.00002 -0.00022 0.00007 -0.00000 0.00002 -0.00001 0.00000 -0.00005 -0.00000 0.00004 0.00002 -0.00014 0.00004 0.00001 -0.00008 -0.00015 0.00001 -0.00002 -0.00002 0.00001 -0.00004 -0.00012 0.00022 0.00006 -0.00002 -0.00010 0.00014 -0.00006 -0.00005 0.00002 -0.00004 0.00004 0.00002 0.00009 -0.00006 -0.00004 0.00006 0.00000 0.00002 -0.00006 0.00003 -0.00003 -0.00007 -0.00000 0.00004 0.00004 -0.00005 0.00015 -0.00001 -0.00000 -0.00000 0.00011 -0.00000 -0.00004 -0.00021 0.00005 0.00005 0.00008 0.00009 -0.00002 -0.00002 -0.00020 -0.00000 -0.00012 -0.00006 0.00021 0.00016 0.00016 0.00016 0.00001 0.00001 -0.00003 0.00008 0.00016 -0.00008 0.00010 0.00019 -0.00006 0.00007 0.00015 -0.00009 -0.00019 0.00006 0.00009 -0.00024 -0.00021 -0.00013 -0.00010 -0.00017 -0.00014 0.00047 0.00042 0.00038 0.00033 -0.00001 -0.00005 0.00001 -0.00003 -0.00007 0.00003 -0.00001 -0.00005 -0.00003 -0.00003 0.00000 0.00000 -0.00024 -0.00026 0.00036 0.00039 0.00017 0.00007 0.00011 -0.00025 -0.00017 -0.00004 -0.00010 -0.00010 -0.00016 0.00000 0.00007 -0.00001 0.00006 -0.00002 0.00005 -0.00016 -0.00023 -0.00023 0.00014 0.00018 0.00001 0.00007 0.00006 0.00011 0.00002 0.00001 0.00002 -0.00006 -0.00004 -0.00013 0.00001 -0.00001 0.00011 0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00006 -0.00001 -0.00001 0.00022 -0.00006 -0.00014 0.00002 -0.00000 -0.00001 0.00002 0.00007 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00003 -0.00000 -0.00001 -0.00000 -0.00000 0.00003 0.00001 0.00002 -0.00001 0.00004 -0.00000 0.00001 0.00008 -0.00003 -0.00005 0.00001 -0.00002 0.00003 0.00002 -0.00006 -0.00002 0.00004 -0.00003 -0.00000 0.00001 -0.00011 0.00005 -0.00002 0.00003 -0.00005 0.00004 0.00001 0.00000 -0.00004 0.00003 -0.00007 0.00008 0.00001 0.00003 0.00004 0.00004 -0.00006 0.00002 -0.00006 -0.00001 0.00001 -0.00003 0.00003 0.00005 -0.00008 0.00010 -0.00006 0.00002 0.00010 0.00013 -0.00015 0.00002 -0.00005 0.00001 -0.00010 -0.00011 -0.00009 0.00005 0.00006 0.00006 0.00000 0.00004 -0.00000 0.00001 0.00005 0.00001 0.00002 0.00005 0.00001 0.00018 0.00020 -0.00000 0.00008 0.00006 0.00006 0.00005 0.00016 0.00014 -0.00017 -0.00017 -0.00016 -0.00016 -0.00007 -0.00007 0.00002 0.00000 0.00004 0.00001 -0.00001 0.00003 0.00003 0.00010 -0.00000 0.00006 -0.00007 -0.00003 0.00014 0.00018 0.00014 0.00017 0.00011 -0.00022 -0.00021 -0.00002 -0.00008 0.00008 0.00002 -0.00018 -0.00013 -0.00015 -0.00011 -0.00019 -0.00014 -0.00005 0.00002 -0.00000 0.00003 -0.00004 0.00002 0.00005 0.00000 0.00003 0.00008 -0.00001 -0.00000 -0.00006 -0.00024 -0.00031 0.00001 -0.00001 0.00018 0.00001 -0.00007 0.00003 0.00000 -0.00000 0.00013 0.00016 -0.00001 -0.00001 0.00030 -0.00004 -0.00006 0.00002 -0.00000 -0.00001 -0.00005 0.00007 -0.00000 0.00000 -0.00007 0.00001 -0.00024 0.00006 -0.00000 0.00001 -0.00002 0.00001 -0.00003 -0.00000 0.00003 0.00002 -0.00014 0.00007 0.00002 -0.00006 -0.00016 0.00005 -0.00002 -0.00001 0.00009 -0.00007 -0.00017 0.00023 0.00004 0.00000 -0.00008 0.00008 -0.00008 -0.00001 -0.00001 -0.00004 0.00005 -0.00009 0.00014 -0.00008 -0.00001 0.00001 0.00004 0.00003 -0.00005 -0.00001 0.00000 -0.00015 0.00008 0.00005 0.00007 -0.00000 0.00018 -0.00007 0.00002 -0.00006 0.00010 0.00001 -0.00007 -0.00018 0.00010 -0.00003 0.00017 0.00003 -0.00000 0.00008 -0.00007 -0.00015 -0.00010 -0.00010 0.00022 0.00006 0.00005 0.00007 0.00006 0.00007 0.00003 0.00009 0.00020 -0.00008 0.00012 0.00023 -0.00005 0.00009 0.00021 -0.00008 -0.00001 0.00026 0.00009 -0.00016 -0.00015 -0.00007 -0.00005 -0.00001 0.00000 0.00030 0.00025 0.00022 0.00017 -0.00009 -0.00012 0.00003 -0.00003 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00007 0.00000 0.00006 -0.00030 -0.00028 0.00050 0.00056 0.00032 0.00024 0.00022 -0.00047 -0.00038 -0.00006 -0.00018 -0.00002 -0.00014 -0.00018 -0.00006 -0.00017 -0.00005 -0.00021 -0.00009 -0.00021 -0.00022 -0.00023 0.00017 0.00014 0.00004 0.00012 0.00006 0.00014 2.68458 2.69941 2.65185 2.75589 3.40349 3.34872 1.81855 1.86297 3.28889 1.84739 2.73828 1.99321 1.81726 1.84749 3.53078 3.41374 1.85153 1.81840 3.70647 1.83997 3.52098 1.84955 1.81889 1.86644 3.28628 3.57026 1.84661 1.84196 2.95827 1.92926 2.91819 1.94085 1.81706 1.84214 1.89260 1.90457 1.95105 1.89891 1.93870 1.87720 1.91565 1.90312 2.83592 2.72619 2.87781 2.83549 1.94904 1.85452 1.83962 2.03290 2.03724 1.72586 1.92243 1.86075 1.82482 2.08504 1.90349 1.85110 1.86366 1.67827 2.17685 1.81694 1.81106 1.90509 2.02734 1.84818 1.62332 1.85310 2.11289 1.98097 1.85864 1.80842 1.82059 1.89548 1.81821 1.82367 2.16106 1.89432 1.84664 3.03032 3.07314 3.09490 2.97556 3.15167 3.05451 2.96476 3.08462 3.04042 3.01023 3.38867 3.08138 3.03521 3.30536 3.18855 3.05905 -1.86482 0.20110 2.27530 2.52520 0.45570 -1.60744 1.13639 -1.09755 -2.91814 -0.98021 3.06903 1.24845 -3.05644 0.99280 -0.82778 -0.27104 2.05904 0.59774 -0.97990 1.25528 3.10660 -0.94140 0.90197 3.13715 -2.84873 -0.72666 -0.91503 1.20704 2.60248 0.34891 2.17774 0.06468 -1.92923 -2.11379 2.05634 0.06243 0.15469 2.05943 -1.81570 0.08903 -1.09848 -3.11163 1.02244 -0.97066 0.19005 2.36440 -1.72443 -0.81236 1.11280 2.11740 0.22437 0.21770 -1.67533 -3.08850 -0.88431 1.05812 -3.02087 -1.34246 0.86173 -0.42157 1.72801 -2.32009 2.25933 0.34483 -0.06436 1.88267 -1.97976 -0.03273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000007 0.000528 0.000159 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.184806e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 5 6 6 7 8 8 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 22 2 3 4 23 22 7 23 24 25 26 24 30 25 24 28 23 25 26 26 27 23 27 28 28 31 28 29 29 27 30 29 30 31 31 1.4206 1.4285 1.4033 1.4584 1.8012 1.7722 0.9623 0.9858 1.7403 0.9776 1.4491 1.0547 0.9617 0.9777 1.8683 1.8064 0.9798 0.9623 1.9612 0.9737 1.8633 0.9787 0.9625 0.9877 1.7391 1.8893 0.9772 0.9747 1.5655 1.0209 1.5444 1.027 0.9615 0.9748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 3 26 23 28 1 1 1 5 5 11 6 6 8 6 6 9 7 7 12 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 16 16 21 1 1 1 1 1 1 2 3 7 13 14 17 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 22 7 26 27 27 29 5 11 14 11 14 14 8 10 10 9 11 11 12 13 13 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 21 22 22 108.4395 109.1234 111.7885 108.7997 111.0778 107.5543 109.7669 109.037 162.4849 156.2027 164.8956 162.4591 111.6732 106.257 105.3977 116.4809 116.735 98.8713 110.1448 106.613 104.5588 119.4592 109.0666 106.0609 106.7806 96.1599 124.7211 104.1083 103.7577 109.1583 116.159 105.8923 93.0071 106.1726 121.0629 113.5022 106.4919 103.6231 104.3077 108.5999 104.172 104.4886 123.809 108.5401 105.8036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 24 24 24 23 28 27 29 2 24 24 24 23 28 27 29 6 8 10 11 16 19 20 22 6 8 10 11 16 19 20 25 30 28 25 31 30 30 31 25 30 28 25 31 30 30 3 1 1 8 1 2 1 6 3 1 1 8 1 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 173.6277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.0726 177.3242 170.4913 180.5878 175.005 169.8699 176.7254 174.2014 172.4733 194.152 176.5538 173.9137 189.3889 182.6965 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 3 4 23 2 4 23 2 2 2 3 3 3 4 4 4 1 1 1 1 1 5 5 14 14 8 8 10 10 3 3 6 6 6 8 8 8 6 6 10 10 27 27 26 26 27 27 27 23 23 13 13 14 14 10 10 15 15 17 17 29 29 29 28 28 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 23 23 23 23 23 23 24 24 24 24 7 7 24 24 24 24 24 24 24 24 24 24 13 13 13 13 14 14 14 14 14 27 27 27 27 28 28 28 28 28 28 17 17 17 17 17 29 29 29 2 2 2 3 3 3 23 23 23 23 23 23 23 23 23 31 31 7 25 25 25 25 25 25 25 25 25 25 26 26 28 28 28 28 28 28 30 30 30 30 26 26 27 27 23 23 23 27 27 30 30 30 30 31 31 31 31 31 31 28 28 28 29 29 30 30 30 22 22 22 7 7 7 5 11 14 5 11 14 5 11 14 16 21 26 6 9 6 9 6 9 9 11 9 11 12 13 15 16 17 15 16 17 19 20 19 20 7 12 14 19 1 5 11 13 19 8 20 8 20 21 22 21 22 21 22 10 15 16 18 20 8 19 8 -106.8498 11.5195 130.3611 144.6801 26.1057 -92.1013 65.1055 -62.8966 -167.1924 -56.1686 175.8293 71.5335 -175.1262 56.8717 -47.4241 -15.5292 117.9595 34.2431 -56.1349 71.9312 177.999 -53.9349 51.6794 179.7455 -163.2373 -41.6486 -52.4401 69.1486 149.1159 19.9982 124.7735 3.7075 -110.5353 -121.1134 117.8207 3.5779 8.863 117.9926 -104.032 5.0976 -62.921 -178.2671 58.553 -55.6468 10.8711 135.4567 -98.8152 -46.5178 63.7807 121.3212 12.8655 12.4746 -95.9811 -176.9479 -50.664 60.6356 -173.0805 -76.9053 49.3786 -24.1426 99.0202 -132.9178 129.4399 19.7491 -3.6895 107.8625 -113.4354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0355347223 0 0 0 0 0 0 0 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:1.3194,-.7408,.7592;1.0349,-1.7254,1.7377;2.3477,-1.2293,-.0988;.1706,-.4968,-.0108;2.5201,.4495,1.8791;-1.7651,1.3474,1.4541;2.0745,-.5146,-1.7414;-1.5662,2.0468,-.3972;-.7799,.4844,3.3125;-2.4578,.5124,.309;.2376,1.0859,2.3266;2.5168,.0052,-3.1326;1.7419,1.6232,-1.5453;1.6629,1.8077,-.0183;-3.4642,-1.4068,-.832;-2.1038,-1.8022,-.1766;-1.5127,-.3557,-2.1301;-.1174,.0263,-2.7192;-.0371,2.4445,-1.0426;-1.104,1.6019,-1.9265;-.9294,-3.726,.1948;-.6016,-2.6338,1.2148;1.7111,.5282,1.3648;-2.3057,1.4235,.6287;-.6319,1.2475,2.7446;1.8476,.1149,-2.4504;1.4995,2.2725,-.8623;-2.5703,-1.0871,-.6738;-1.0585,.2693,-2.7234;-1.0321,2.3766,-1.2637;-1.3423,-3.0587,.7529; 0.000000 1.416957 0.000000 1.425596 2.311285 0.000000 1.404269 2.305119 2.298708 0.000000 2.027997 2.637350 2.600063 3.160269 0.000000 3.789086 4.166818 5.095698 3.048581 4.398867 0.000000 2.621902 3.827628 1.812104 2.572950 3.773116 5.331099 0.000000 4.175452 5.054995 5.112831 3.104160 4.942812 1.988971 4.649995 0.000000 3.525248 3.264457 4.935158 3.593117 3.598042 2.273568 5.889622 4.101389 0.000000 4.004980 4.387233 5.127623 2.833575 5.220048 1.577459 5.079376 1.909966 3.440558 0.000000 2.638868 2.980856 3.961736 2.823589 2.411473 2.200099 4.741784 3.405335 1.539160 3.415378 0.000000 4.139611 5.376841 3.279733 3.937299 5.031401 6.416705 1.549589 5.321836 7.255172 6.070264 6.013809 0.000000 3.328271 4.742404 3.255178 3.052527 3.702675 4.622935 2.172364 3.527241 5.590580 4.723302 4.188478 2.395420 0.000000 2.686466 3.995013 3.114330 2.745442 2.485928 3.759088 2.920896 3.260033 4.337329 4.331819 2.837435 3.698289 1.540134 0.000000 5.085108 5.191090 5.860693 3.835986 6.827052 3.962197 5.683343 3.964722 5.287674 2.449101 5.467526 6.561953 6.065784 6.105933 0.000000 3.704143 3.677286 4.488924 2.627702 5.538700 3.562859 4.643792 3.892634 4.376700 2.391319 4.482121 5.775355 5.328827 5.219629 1.560946 0.000000 4.064068 4.829703 4.448809 2.710149 5.743319 3.976280 3.611637 2.962769 5.555617 2.756061 5.000391 4.167957 3.853628 4.384540 2.568746 2.501576 0.000000 3.840760 4.925393 3.810434 2.773422 5.317874 4.677240 2.460214 3.401974 6.085233 3.857907 5.168046 2.666490 2.717558 3.692900 4.100809 3.708624 1.561983 0.000000 3.902830 5.125092 4.480507 3.123898 4.365291 3.228451 3.701794 1.706715 4.833259 3.379244 3.643171 4.103774 2.022914 2.084358 5.159656 4.801624 3.346814 2.943679 0.000000 4.309702 5.391816 4.823955 3.114313 5.380076 3.454008 3.823147 1.658430 5.366658 2.831405 4.489447 4.136964 2.871444 3.367394 3.977508 3.955918 2.010108 2.020974 1.621629 0.000000 3.779841 3.200305 4.130265 3.417620 5.671949 5.293703 4.804719 5.837891 5.241183 4.506946 5.390782 6.072025 6.227159 6.114492 3.585797 2.284298 4.135675 4.819726 6.356242 5.737246 0.000000 2.735179 1.943437 3.520852 2.581699 4.437678 4.154604 4.515703 5.043508 3.762349 3.763551 3.971917 5.965608 5.588555 5.135665 3.726869 2.210042 4.148252 4.773511 5.585976 5.297242 1.529979 0.000000 1.459624 2.382191 2.374068 2.305620 0.961895 3.572564 3.296636 4.018919 3.162415 4.300557 1.845935 4.598810 3.109384 1.884734 5.945970 4.728711 4.836147 4.502646 3.538875 4.462083 5.141951 3.920388 0.000000 4.224010 4.722810 5.405664 3.198232 5.079485 0.989602 5.344156 1.409961 3.226880 0.977451 3.076578 6.278234 4.598900 4.039332 3.389141 3.330802 3.377220 4.236703 2.997081 2.829340 5.347818 4.439454 4.180733 0.000000 3.420848 3.553855 4.805960 3.358330 3.364655 1.720305 5.527500 3.373792 0.962712 3.131522 0.978143 6.782229 4.917189 3.634962 5.278206 4.472211 5.206573 5.622137 4.016066 4.708205 5.596914 4.171982 2.812631 2.703609 0.000000 3.363393 4.646142 2.754438 3.022897 4.394197 5.460357 0.974841 4.427426 6.344378 5.129138 5.133676 0.961941 1.762226 2.968995 5.757596 4.945575 3.408115 1.985210 3.310760 3.346276 5.427762 5.194902 3.839895 5.333243 5.866679 0.000000 3.426559 4.791491 3.683079 3.187448 3.446801 4.108431 2.978453 3.109027 5.081539 4.486643 3.629014 3.365986 0.973036 0.977279 6.178749 5.482458 4.193805 3.332828 1.556688 2.891482 6.557339 5.727167 2.836734 4.174216 4.313100 2.701571 0.000000 4.159665 4.384095 4.953541 2.881101 5.898382 3.332132 4.800161 3.302457 4.643904 1.880662 4.648494 5.754780 5.167258 5.170046 0.962476 0.987974 1.942782 3.382326 4.361804 3.309056 3.226500 3.136025 5.009554 2.840695 4.570886 4.911073 5.280707 0.000000 4.336257 5.316277 4.553775 3.075084 5.832891 4.371885 3.375552 2.971320 6.046211 3.348514 5.277278 3.608308 3.326164 4.134043 3.489197 3.445314 0.974159 0.972020 2.932569 1.553341 4.949231 4.913901 4.944820 3.758294 5.571160 2.922950 3.744319 2.885579 0.000000 4.397667 5.486990 5.077691 3.357481 5.119539 2.997166 4.270605 1.069995 4.958417 2.825078 4.021022 4.659532 2.888287 3.022863 4.518374 4.448896 2.906385 2.911906 1.021555 1.022090 6.275271 5.606444 4.225023 2.472239 4.183450 3.849191 2.565375 3.835537 2.563617 0.000000 3.529455 2.898055 4.205679 3.071711 5.337943 4.481520 4.936405 5.238223 4.406973 3.767497 4.706359 6.275087 6.059188 5.771241 3.121440 1.738606 3.955598 4.803383 5.933970 5.381127 0.962910 0.970813 4.750101 4.586210 4.797357 5.523348 6.253471 2.725902 4.820891 5.805614 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:-1.0438,-1.3523,.0379;-2.4432,-1.1305,.0162;-.7256,-2.3718,-.9065;-.3748,-.1741,-.331;-.9596,-2.543,1.6774;-.2211,1.7812,2.0029;.935,-2.0267,-1.5445;1.599,1.6601,1.2103;-2.1075,.7135,2.689;-.0166,2.4773,.6022;-.9375,-.2537,2.4348;2.3119,-2.4104,-2.143;2.2721,-1.6262,.1201;1.3061,-1.5849,1.3189;-.586,3.4493,-1.5724;-1.2694,2.0577,-1.391;1.1629,1.5735,-1.7189;1.913,.2098,-1.851;2.4064,.1649,1.0507;2.4021,1.2271,-.1746;-2.825,.8072,-2.502;-2.7769,.488,-1.0065;-.5733,-1.7173,1.3705;.3976,2.3477,1.478;-1.1623,.6084,2.8385;1.8709,-1.7578,-1.5908;2.2264,-1.3813,1.0607;-.4359,2.5627,-1.2291;2.0436,1.1586,-1.6845;2.4725,1.163,.843;-2.7766,1.2266,-1.6366; 0.4867134 0.4596325 0.4041171 -24.64724 -24.64518 -24.64229 -19.17013 -19.16839 -19.15184 -19.15175 -19.14120 -19.13755 -19.13568 -19.13346 -19.12920 -6.85715 -1.20188 -1.15780 -1.15677 -1.07974 -1.05912 -1.04763 -1.03580 -1.03445 -1.02820 -1.02569 -1.01463 -1.01205 -0.58430 -0.57985 -0.57875 -0.56873 -0.56312 -0.55888 -0.55617 -0.55307 -0.54765 -0.54451 -0.52929 -0.50604 -0.50031 -0.45897 -0.44724 -0.44125 -0.43345 -0.42668 -0.42245 -0.41553 -0.41160 -0.40764 -0.40507 -0.39649 -0.38741 -0.38466 -0.37361 -0.36493 -0.35932 -0.35037 -0.34432 -0.33757 -0.33630 -0.33108 -0.32962 -0.32773 -0.02394 -0.00241 -0.00031 0.02021 0.03197 0.05616 0.06745 0.07443 0.07809 0.09547 0.09734 0.10713 0.11418 0.12197 0.13122 0.13510 0.13825 0.14700 0.14742 0.15436 0.15654 0.15990 0.16959 0.17548 0.17619 0.18487 0.19068 0.19572 0.20081 0.20634 0.20878 0.21833 0.22012 0.22296 0.22583 0.23230 0.23707 0.23822 0.24709 0.25240 0.25822 0.26211 0.26469 0.26773 0.27340 0.28100 0.28368 0.28942 0.29473 0.29602 0.30124 0.31202 0.31788 0.32247 0.33395 0.33784 0.34373 0.35809 0.36987 0.37678 0.39662 0.40179 0.41571 0.42394 0.42630 0.43290 0.45487 0.46542 0.47741 0.48212 0.49340 0.50033 0.51102 0.51417 0.51917 0.53725 0.54863 0.55269 0.55425 0.56809 0.57420 0.58219 0.58458 0.58674 0.59848 0.60370 0.61138 0.62407 0.63295 0.64065 0.64862 0.65439 0.66128 0.66742 0.68302 0.76764 0.92395 0.94136 0.94321 0.95529 0.96680 0.97124 0.97649 0.97961 0.99638 1.00761 1.00869 1.01512 1.02611 1.02966 1.03550 1.04070 1.05489 1.05984 1.06552 1.07120 1.07703 1.08353 1.09173 1.10940 1.11660 1.12944 1.14619 1.16365 1.18411 1.20849 1.22116 1.24068 1.24821 1.26184 1.27130 1.28065 1.28885 1.30073 1.31621 1.32456 1.33002 1.33642 1.36918 1.37833 1.38082 1.38134 1.39344 1.40298 1.41057 1.41507 1.42192 1.42611 1.45139 1.45788 1.48272 1.48890 1.51016 1.51703 1.52234 1.53649 1.55330 1.56912 1.57238 1.57718 1.59257 1.59767 1.61809 1.63021 1.64527 1.65730 1.67797 1.68512 1.69888 1.70750 1.71904 1.73514 1.74626 1.75206 1.76653 1.77944 1.81165 1.81482 1.82580 1.85064 1.88731 1.96220 1.97823 2.01122 2.02002 2.03776 2.04616 2.06526 2.13729 2.14819 2.18242 2.18694 2.20402 2.22931 2.24040 2.28784 2.30184 2.32011 2.34052 2.34528 2.34751 2.38149 2.39232 2.43349 2.43769 2.45796 2.53239 2.53686 2.57788 2.59540 2.63153 2.65573 2.67521 2.69033 2.69767 2.72050 2.72805 2.73716 2.75913 2.79170 2.81228 2.83277 2.85926 2.96540 3.04496 3.06361 3.06838 3.08658 3.10076 3.10569 3.10799 3.11415 3.12103 3.13763 3.14290 3.14829 3.15082 3.16397 3.17453 3.21188 3.22543 3.28756 3.29115 3.29686 3.30639 3.31632 3.31913 3.33900 3.34865 3.37088 3.51158 3.52764 3.66142 3.66932 3.67904 3.69704 3.70594 3.70839 3.75494 3.78232 3.80268 3.81681 3.82609 3.84583 3.85094 3.86576 3.87500 3.88450 3.88488 3.89508 3.90068 3.90248 3.91386 3.92925 3.93381 3.94946 3.96795 3.97423 4.09601 4.23420 4.24826 4.36962 4.65144 4.70356 4.97572 4.97899 4.98755 4.99915 5.00678 5.01713 5.04055 5.13749 5.22097 5.30758 5.35730 5.37886 5.38486 5.40286 5.42714 5.46030 5.49691 5.56345 5.60722 5.62086 5.66271 5.66549 5.68308 5.68695 5.73569 5.74656 5.79775 6.34597 6.37762 6.41877 6.42925 6.49862 6.52754 6.57889 6.64313 6.70687 14.57233 49.87176 49.88186 49.89141 49.89335 49.90704 49.93082 49.93858 49.95430 49.97798 66.83862 66.84869 66.87531 1-A. -1.2198 -0.8622 -3.3830 3.6981 -86.5143 -74.4496 -77.2820 -8.7741 -5.6343 -3.5723 -7.0990 4.9657 2.1333 -8.7741 -5.6343 -3.5723 -16.4348 -1.9922 -53.1373 -0.4192 -16.6843 -10.4494 -25.8821 -21.6735 -26.3794 24.6635 -1572.4239 -1194.5765 -1088.5254 -31.3344 -64.3729 -55.0515 -95.3664 37.6504 -9.5196 -491.3177 -365.8846 -354.8490 72.4337 -69.3342 -47.1507 0 0 0 0 0 0 0 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:1.3392,-.7434,.6848;1.0629,-1.7994,1.594;2.3886,-1.1626,-.1891;.1915,-.4825,-.0793;2.5214,.3977,1.8638;-1.794,1.2981,1.4257;2.1027,-.4859,-1.8019;-1.5874,2.0425,-.4341;-.782,.6148,3.4527;-2.4758,.4687,.2742;.2434,.9643,2.3425;2.4466,-.0475,-3.2559;1.7915,1.7483,-1.4482;1.6285,1.8243,.0809;-3.423,-1.4354,-.9425;-2.0863,-1.7854,-.2199;-1.4678,-.3571,-2.12;-.0736,.0323,-2.712;-.0562,2.4621,-1.0005;-1.0686,1.6064,-1.9302;-1.1829,-3.8553,.6222;-.503,-2.5789,1.1644;1.6953,.4889,1.3786;-2.3411,1.3771,.6094;-.6282,1.2123,2.715;1.8374,.112,-2.5284;1.4824,2.339,-.7386;-2.5446,-1.091,-.7521;-1.0174,.2759,-2.7127;-1.0393,2.3891,-1.2659;-1.3551,-2.9389,.8568; 0.000000 1.420576 0.000000 1.428471 2.311338 0.000000 1.403299 2.300746 2.302558 0.000000 2.022277 2.650902 2.581942 3.158895 0.000000 3.812291 4.217162 5.114297 3.062252 4.429991 0.000000 2.613967 3.786601 1.772229 2.572920 3.793820 5.365007 0.000000 4.192696 5.088974 5.112844 3.109022 4.986771 2.013871 4.677616 0.000000 3.742371 3.561847 5.145286 3.824441 3.672049 2.366351 6.094496 4.218304 0.000000 4.024003 4.405544 5.151520 2.853821 5.244431 1.574426 5.117006 1.941094 3.604620 0.000000 2.620103 2.978235 3.941340 2.821471 2.395699 2.258921 4.768159 3.496247 1.551169 3.452194 0.000000 4.152147 5.339071 3.263807 3.919960 5.139611 6.458408 1.557178 5.348320 7.474509 6.079379 6.100844 0.000000 3.311106 4.729963 3.227297 3.067700 3.650533 4.617137 2.283315 3.540092 5.650381 4.776462 4.169034 2.631000 0.000000 2.653605 3.967446 3.093874 2.722494 2.451748 3.714672 3.017690 3.264212 4.317676 4.326748 2.787986 3.912494 1.539668 0.000000 5.079938 5.166178 5.866558 3.836362 6.824288 3.966563 5.672145 3.965283 5.522250 2.450055 5.476456 6.459952 6.130521 6.098413 0.000000 3.692990 3.634209 4.518067 2.627828 5.507990 3.507314 4.662455 3.866221 4.577091 2.340264 4.421963 5.725806 5.388267 5.188446 1.559341 0.000000 3.986938 4.719997 4.387334 2.633158 5.688041 3.926600 3.586884 2.935103 5.698234 2.725870 4.958631 4.087612 3.937925 4.380593 2.524347 2.456235 0.000000 3.759873 4.815469 3.722302 2.695695 5.273121 4.656459 2.415187 3.394332 6.232560 3.857272 5.149482 2.579504 2.832104 3.729485 4.062503 3.683149 1.563890 0.000000 3.881095 5.113142 4.446743 3.095264 4.371454 3.203344 3.740745 1.685721 4.875471 3.384289 3.675410 4.201094 2.030723 2.101035 5.150680 4.772012 3.345745 2.972142 0.000000 4.261245 5.344470 4.759348 3.062283 5.361326 3.447234 3.801485 1.642465 5.480983 2.852037 4.515496 4.104891 2.903958 3.371457 3.971330 3.932618 2.012679 2.019697 1.619160 0.000000 4.006079 3.196013 4.545765 3.709021 5.775036 5.251346 5.293756 6.005316 5.306060 4.526592 5.312457 6.535461 6.673423 6.360410 3.650014 2.410350 4.454032 5.240333 6.619103 6.029822 0.000000 2.644419 1.801176 3.492750 2.534598 4.300740 4.094626 4.468716 5.008879 3.938744 3.737985 3.807791 5.886266 5.551234 5.010573 3.777967 2.247810 4.081038 4.693608 5.504424 5.235853 1.544470 0.000000 1.458389 2.383889 2.380308 2.308824 0.962330 3.582186 3.351375 4.059052 3.233359 4.314947 1.806390 4.725629 3.096199 1.863254 5.940347 4.693425 4.791816 4.480096 3.552645 4.453848 5.265804 3.780264 0.000000 4.248231 4.758897 5.427511 3.216622 5.116309 0.985845 5.388173 1.449072 3.331064 0.977652 3.139034 6.316128 4.631489 4.029569 3.389540 3.279385 3.349681 4.240566 2.998376 2.849876 5.359132 4.397385 4.203978 0.000000 3.437635 3.631379 4.814025 3.369309 3.362749 1.740314 5.544696 3.395039 0.961654 3.150290 0.979794 6.833318 4.845117 3.522214 5.310180 4.441362 5.152233 5.581479 3.961619 4.682697 5.510734 4.097957 2.776328 2.719314 0.000000 3.362261 4.609503 2.720453 3.010097 4.454297 5.498033 0.977591 4.454454 6.548833 5.156124 5.195434 0.962260 1.961219 3.127925 5.708031 4.931993 3.363179 1.921482 3.382728 3.322058 5.898131 5.133790 3.927733 5.376487 5.897731 0.000000 3.398275 4.769042 3.658499 3.172085 3.408935 4.062285 3.081455 3.099065 5.066280 4.493472 3.594164 3.600352 0.973689 0.978733 6.192775 5.478612 4.228573 3.411244 1.565489 2.909336 6.879335 5.634687 2.819732 4.166729 4.201389 2.879057 0.000000 4.155676 4.361186 4.965699 2.882554 5.892642 3.318745 4.802608 3.291850 4.867936 1.868342 4.644736 5.680680 5.229569 5.158270 0.962519 0.987683 1.889263 3.347949 4.344963 3.292819 3.374084 3.170969 5.001315 2.826125 4.582434 4.878959 5.289781 0.000000 4.258656 5.213682 4.476473 2.995275 5.786377 4.332919 3.338380 2.938990 6.179176 3.329519 5.255306 3.521246 3.414219 4.147589 3.442309 3.406743 0.977187 0.974720 2.938520 1.544369 5.311918 4.842237 4.913580 3.741866 5.521633 2.865434 3.795022 2.836344 0.000000 4.390364 5.490143 5.052138 3.341987 5.141862 3.000761 4.292360 1.054744 5.047696 2.850188 4.086019 4.695622 2.908122 3.041364 4.518136 4.429099 2.907729 2.928877 1.020912 1.027022 6.525211 5.556563 4.252295 2.497173 4.171512 3.879967 2.576646 3.826387 2.561083 0.000000 3.479801 2.772825 4.273659 3.049920 5.212862 4.297450 5.004187 5.151174 4.437981 3.634147 4.471821 6.302986 6.097906 5.673786 3.126347 1.739055 3.942037 4.817330 5.857262 5.339429 0.961549 0.974814 4.618158 4.434110 4.605817 5.564137 6.201046 2.723611 4.815664 5.743953 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:-.87,-1.4585,.0235;-2.2816,-1.3878,-.1199;-.378,-2.4789,-.8466;-.3073,-.2303,-.3563;-.7711,-2.5802,1.7033;-.4591,1.8344,1.9001;1.2004,-1.9845,-1.4829;1.4131,1.8696,1.1591;-2.2359,.5882,2.8433;-.2941,2.4977,.4818;-1.0541,-.2948,2.3638;2.5924,-2.1552,-2.1597;2.4234,-1.4286,.3634;1.3536,-1.3792,1.4695;-.8521,3.2956,-1.7665;-1.4187,1.8728,-1.4731;1.0071,1.5883,-1.7341;1.8964,.3044,-1.8138;2.3242,.4518,1.1237;2.2648,1.4212,-.1718;-3.3041,.6564,-2.3537;-2.7274,.0988,-1.0339;-.4783,-1.7133,1.405;.1029,2.4501,1.3739;-1.2772,.5684,2.77;2.0915,-1.5906,-1.5628;2.2719,-1.106,1.2695;-.6289,2.4542,-1.3558;1.9281,1.2681,-1.6712;2.3248,1.4363,.8534;-2.8731,.9215,-1.536; 0.4865210 0.4648281 0.4053191 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 406 406 406 407 MxSgAt= 31 MxSgA2= 31. 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= 1.24D-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 -4.79891339e-01 -3.39208589e-01 -1.33097761e+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 0.001659052 0.002950528 0.001803110 -0.002564799 -0.001350248 -0.000669631 0.000540533 -0.001294268 -0.002556731 -0.001352235 -0.000764775 -0.000876037 0.000275336 -0.000476277 -0.000276376 -0.000297344 0.000797057 -0.001070797 0.000515233 -0.001164567 0.003271260 0.001187117 0.000197927 -0.003424203 0.000635507 0.000509911 0.000763360 0.000251499 -0.000818069 -0.000216028 0.001807637 -0.001252937 -0.000214122 0.000115581 -0.000137750 -0.001284516 0.001604444 -0.001686143 -0.000850534 0.000353757 -0.000243917 0.000052972 -0.000030035 -0.000491273 0.000121905 -0.000293659 0.000247274 0.000234624 -0.000208123 -0.001705357 0.001625682 0.000656407 -0.000996801 0.000364243 0.000892616 -0.001179594 -0.000574603 0.001391970 0.001513905 0.001000139 0.000038356 -0.000576743 0.000909473 0.002719708 0.000879633 0.000811147 -0.001872520 0.001495812 0.000793520 -0.000679309 -0.000647926 0.002068475 -0.001173705 -0.000648499 -0.000353473 -0.000405820 -0.003484600 -0.004466290 -0.002116200 0.006323301 0.005137887 0.000000392 0.001836261 -0.001086288 -0.000539454 0.000354211 -0.001349370 -0.002813161 0.001563405 0.001720458 -0.000298776 0.000250519 -0.001409255 0.006323301 0.001613369 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99570716693 -1012.99570770409 -0.000000537168 -1012.99570770171 0.000000002382 -1012.99570771228 -0.000000010566 -1012.99570771250 -0.000000000221 -1012.99570771246 0.000000000040 -1012.99570771 6 1.009879375952e+03 -4.654107697599e+03 1.505426337454e+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) PT27167.200S Wed Mar 13 08:54:22 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 0.774610 -0.389031 -0.342539 -0.355676 0.294778 0.452658 0.287730 0.508497 0.268048 0.361071 0.363798 0.312026 0.345461 0.341822 0.298640 0.441711 0.352534 0.338190 0.461727 0.446261 0.267732 0.315804 -0.776990 -0.726048 -0.650184 -0.666095 -0.637934 -0.771136 -0.619537 -0.700803 -0.597126 -0.00000 -24.64812 -24.64676 -24.64168 -19.17355 -19.16029 -19.14955 -19.14452 -19.13684 -19.13627 -19.13423 -19.13364 -19.13004 -6.85891 -1.20260 -1.15903 -1.15703 -1.08205 -1.04900 -1.04293 -1.03184 -1.03024 -1.02698 -1.02237 -1.01474 -1.01091 -0.58485 -0.57920 -0.57465 -0.56801 -0.56301 -0.55668 -0.55225 -0.54999 -0.54433 -0.54302 -0.52921 -0.50667 -0.49986 -0.45491 -0.44384 -0.43967 -0.43257 -0.42526 -0.42148 -0.41569 -0.41039 -0.40304 -0.40078 -0.39253 -0.38751 -0.38391 -0.37359 -0.36712 -0.35461 -0.34778 -0.33830 -0.33434 -0.33267 -0.33197 -0.33161 -0.32633 -0.02038 0.00001 0.00181 0.02284 0.03374 0.05746 0.06830 0.07693 0.08070 0.09338 0.10097 0.10719 0.11501 0.12681 0.13322 0.13561 0.13843 0.14605 0.14894 0.15347 0.15638 0.16559 0.16940 0.17584 0.18063 0.18391 0.19064 0.19602 0.20232 0.20370 0.21388 0.21848 0.22258 0.22646 0.23098 0.23440 0.23875 0.24178 0.24584 0.25583 0.26022 0.26370 0.26934 0.27118 0.27917 0.28615 0.28723 0.29268 0.29502 0.30474 0.30693 0.31305 0.32267 0.32518 0.33101 0.33612 0.34683 0.35857 0.36644 0.36967 0.38881 0.39790 0.41217 0.42113 0.43158 0.43325 0.44880 0.46260 0.47973 0.48920 0.49533 0.50121 0.50720 0.51345 0.51954 0.53785 0.54138 0.54996 0.55856 0.56473 0.57089 0.58400 0.58823 0.59064 0.60255 0.60608 0.61196 0.62224 0.63639 0.64224 0.64701 0.65622 0.66249 0.66910 0.68478 0.77758 0.93401 0.94532 0.95640 0.95949 0.97197 0.97726 0.98062 0.98715 1.00675 1.01357 1.01585 1.02321 1.03098 1.03832 1.04133 1.04814 1.05680 1.05979 1.07366 1.07952 1.08468 1.08866 1.10228 1.11080 1.13184 1.13359 1.14468 1.16375 1.18393 1.22563 1.23805 1.24828 1.25530 1.25841 1.26960 1.28701 1.29093 1.30828 1.31533 1.32210 1.33918 1.34962 1.36090 1.37480 1.38260 1.38452 1.39188 1.40441 1.40925 1.41520 1.42550 1.43885 1.45157 1.45452 1.48025 1.49590 1.50500 1.51790 1.52423 1.53609 1.55100 1.56673 1.56962 1.57938 1.59603 1.60126 1.62019 1.62183 1.63532 1.65289 1.67207 1.67882 1.69898 1.70956 1.72606 1.73405 1.74520 1.75237 1.76101 1.78413 1.81304 1.81570 1.83496 1.85621 1.89315 1.94622 1.96764 2.02067 2.02433 2.03738 2.04993 2.05869 2.13976 2.16935 2.18019 2.19634 2.22298 2.23152 2.26096 2.27887 2.29599 2.30642 2.33382 2.34957 2.38486 2.39639 2.40243 2.44138 2.45082 2.46733 2.48583 2.50290 2.52490 2.56034 2.63943 2.65208 2.68168 2.69185 2.69909 2.71702 2.72771 2.73359 2.76880 2.79424 2.81266 2.83433 2.85674 2.95357 3.04810 3.06811 3.07559 3.09655 3.10933 3.11002 3.12016 3.12224 3.12925 3.13836 3.14413 3.14914 3.15593 3.15772 3.18328 3.20434 3.22001 3.29211 3.29500 3.29882 3.30338 3.31076 3.31492 3.33379 3.33597 3.35471 3.50459 3.51132 3.66546 3.68131 3.68661 3.70885 3.71224 3.72301 3.75880 3.78170 3.80409 3.81592 3.82965 3.84503 3.84973 3.86968 3.87878 3.88721 3.89292 3.90031 3.90681 3.91132 3.92298 3.92853 3.93704 3.94545 3.96709 3.97239 4.09562 4.23162 4.24418 4.36699 4.65187 4.70509 4.96799 4.98259 4.98627 5.00334 5.00851 5.02166 5.03557 5.13290 5.22784 5.31124 5.36676 5.39061 5.39416 5.40303 5.42564 5.45669 5.50191 5.56343 5.63743 5.64463 5.65685 5.66099 5.68024 5.68802 5.72663 5.74150 5.77119 6.33721 6.37675 6.41993 6.42380 6.49995 6.53106 6.58361 6.65319 6.71120 14.57393 49.87461 49.88472 49.89241 49.89401 49.91419 49.92948 49.93647 49.95791 49.97872 66.84062 66.84952 66.87610 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.764511 -0.372458 -0.344119 -0.360892 0.295646 0.431914 0.288956 0.500755 0.269799 0.355840 0.355867 0.310156 0.323086 0.349716 0.301382 0.425980 0.357830 0.349046 0.472786 0.455122 0.277286 0.314524 -0.754045 -0.713877 -0.648507 -0.674689 -0.629399 -0.746844 -0.630555 -0.701305 -0.623511 -0.00000 -7.10072841e-01 -4.45368672e-01 -1.19663202e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8048 -1.1320 -3.0415 3.7135 -79.5197 -76.9512 -75.8582 -10.0200 -4.0081 -5.6615 -2.0767 0.4918 1.5848 -10.0200 -4.0081 -5.6615 -29.3629 -5.9421 -44.4196 -3.1206 -16.0098 -23.6554 -35.2240 -18.2510 -23.7957 29.2939 -1444.3184 -1253.7431 -1058.8374 -57.9693 -31.0193 -67.9806 -122.4311 15.2515 -7.2605 -475.5856 -314.0418 -350.9956 60.1835 -38.4464 -55.4489 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9957077 7.094E-9 1.521E-5 2.69124,-5.0317457,2.3405058,7.3308646,-2.3230072,2.4269036 C01 [X(B1F3H18O9)] 0.2975588 -1.4023295 -0.2818077 0.000009191 0.000031644 0.000023054 0.000004155 -0.000014200 0.000010328 0.000001883 0.000005859 -0.000009492 -0.000007272 0.000003586 -0.000007480 0.000004819 0.000005651 0.000001480 -0.000008058 -0.000002565 -0.000006872 -0.000003200 -0.000007506 0.000005620 -0.000005070 -0.000000524 0.000003755 -0.000007758 0.000000955 -0.000001359 -0.000001868 0.000003507 0.000002617 -0.000009303 -0.000000018 0.000000876 -0.000002002 -0.000000648 0.000010741 -0.000002892 0.000026052 0.000067864 0.000038355 -0.000015129 0.000009231 0.000002906 0.000002690 -0.000002050 0.000004566 0.000010028 -0.000004411 -0.000007219 0.000014958 0.000001021 -0.000010622 -0.000001101 -0.000004345 -0.000002714 0.000004188 0.000007590 -0.000014815 -0.000002523 -0.000003992 -0.000001951 -0.000000851 0.000001312 -0.000007023 0.000009881 -0.000006080 -0.000024850 -0.000024679 -0.000038132 0.000005681 -0.000003271 -0.000000563 0.000018691 -0.000000689 0.000013460 0.000004705 0.000001278 -0.000014444 -0.000022343 -0.000006307 -0.000070767 -0.000002926 -0.000014702 0.000007953 0.000027072 -0.000004105 0.000004114 0.000014019 -0.000011628 -0.000003061 0.000005844 -0.000009829 0.000002034 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:1.3392,-.7434,.6848;1.0629,-1.7994,1.594;2.3886,-1.1626,-.1891;.1915,-.4825,-.0793;2.5214,.3977,1.8638;-1.794,1.2981,1.4257;2.1027,-.4859,-1.8019;-1.5874,2.0425,-.4341;-.782,.6148,3.4527;-2.4758,.4687,.2742;.2434,.9643,2.3425;2.4466,-.0475,-3.2559;1.7915,1.7483,-1.4482;1.6285,1.8243,.0809;-3.423,-1.4354,-.9425;-2.0863,-1.7854,-.2199;-1.4678,-.3571,-2.12;-.0736,.0323,-2.712;-.0562,2.4621,-1.0005;-1.0686,1.6064,-1.9302;-1.1829,-3.8553,.6222;-.503,-2.5789,1.1644;1.6953,.4889,1.3786;-2.3411,1.3771,.6094;-.6282,1.2123,2.715;1.8374,.112,-2.5284;1.4824,2.339,-.7386;-2.5446,-1.091,-.7521;-1.0174,.2759,-2.7127;-1.0393,2.3891,-1.2659;-1.3551,-2.9389,.8568; Gaussian 16 GINC-CIBELES2-019 LAMSABHI Optimization 9-agua-BF3/ CONF37 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3392,-.7434,.6848;1.0629,-1.7994,1.594;2.3886,-1.1626,-.1891;.1915,-.4825,-.0793;2.5214,.3977,1.8638;-1.794,1.2981,1.4257;2.1027,-.4859,-1.8019;-1.5874,2.0425,-.4341;-.782,.6148,3.4527;-2.4758,.4687,.2742;.2434,.9643,2.3425;2.4466,-.0475,-3.2559;1.7915,1.7483,-1.4482;1.6285,1.8243,.0809;-3.423,-1.4354,-.9425;-2.0863,-1.7854,-.2199;-1.4678,-.3571,-2.12;-.0736,.0323,-2.712;-.0562,2.4621,-1.0005;-1.0686,1.6064,-1.9302;-1.1829,-3.8553,.6222;-.503,-2.5789,1.1644;1.6953,.4889,1.3786;-2.3411,1.3771,.6094;-.6282,1.2123,2.715;1.8374,.112,-2.5284;1.4824,2.339,-.7386;-2.5446,-1.091,-.7521;-1.0174,.2759,-2.7127;-1.0393,2.3891,-1.2659;-1.3551,-2.9389,.8568; Optimization 9-agua-BF3/ CONF37 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF37/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 3 5 6 6 7 8 8 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 22 2 3 4 23 22 7 23 24 25 26 24 30 25 24 28 23 25 26 26 27 23 27 28 28 31 28 29 29 27 30 29 30 31 31 1.4206 1.4285 1.4033 1.4584 1.8012 1.7722 0.9623 0.9858 1.7403 0.9776 1.4491 1.0547 0.9617 0.9777 1.8683 1.8064 0.9798 0.9623 1.9612 0.9737 1.8633 0.9787 0.9625 0.9877 1.7391 1.8893 0.9772 0.9747 1.5655 1.0209 1.5444 1.027 0.9615 0.9748 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 3 26 23 28 1 1 1 5 5 11 6 6 8 6 6 9 7 7 12 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 16 16 21 1 1 1 1 1 1 2 3 7 13 14 17 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 22 7 26 27 27 29 5 11 14 11 14 14 8 10 10 9 11 11 12 13 13 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 21 22 22 108.4395 109.1234 111.7885 108.7997 111.0778 107.5543 109.7669 109.037 162.4849 156.2027 164.8956 162.4591 111.6732 106.257 105.3977 116.4809 116.735 98.8713 110.1448 106.613 104.5588 119.4592 109.0666 106.0609 106.7806 96.1599 124.7211 104.1083 103.7577 109.1583 116.159 105.8923 93.0071 106.1726 121.0629 113.5022 106.4919 103.6231 104.3077 108.5999 104.172 104.4886 123.809 108.5401 105.8036 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 24 24 24 23 28 27 29 2 24 24 24 23 28 27 29 2 6 8 10 11 16 19 20 22 6 8 10 11 16 19 20 22 25 30 28 25 31 30 30 31 25 30 28 25 31 30 30 31 3 1 1 8 1 2 1 6 3 1 1 8 1 2 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 173.6277 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.0726 177.3242 170.4913 180.5878 175.005 169.8699 176.7254 174.2014 172.4733 194.152 176.5538 173.9137 189.3889 182.6965 175.2578 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 3 4 23 2 4 23 2 2 2 3 3 3 4 4 4 1 1 1 1 1 5 5 14 14 8 8 10 10 3 3 6 6 6 8 8 8 6 6 10 10 27 27 26 26 27 27 27 23 23 13 13 14 14 10 10 15 15 17 17 29 29 29 28 28 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 23 23 23 23 23 23 24 24 24 24 7 7 24 24 24 24 24 24 24 24 24 24 13 13 13 13 14 14 14 14 14 27 27 27 27 28 28 28 28 28 28 17 17 17 17 17 29 29 29 29 2 2 2 3 3 3 23 23 23 23 23 23 23 23 23 31 31 7 25 25 25 25 25 25 25 25 25 25 26 26 28 28 28 28 28 28 30 30 30 30 26 26 27 27 23 23 23 27 27 30 30 30 30 31 31 31 31 31 31 28 28 28 29 29 30 30 30 30 22 22 22 7 7 7 5 11 14 5 11 14 5 11 14 16 21 26 6 9 6 9 6 9 9 11 9 11 12 13 15 16 17 15 16 17 19 20 19 20 7 12 14 19 1 5 11 13 19 8 20 8 20 21 22 21 22 21 22 10 15 16 18 20 8 19 8 19 -106.8498 11.5195 130.3611 144.6801 26.1057 -92.1013 65.1055 -62.8966 -167.1924 -56.1686 175.8293 71.5335 -175.1262 56.8717 -47.4241 -15.5292 117.9595 34.2431 -56.1349 71.9312 177.999 -53.9349 51.6794 179.7455 -163.2373 -41.6486 -52.4401 69.1486 149.1159 19.9982 124.7735 3.7075 -110.5353 -121.1134 117.8207 3.5779 8.863 117.9926 -104.032 5.0976 -62.921 -178.2671 58.553 -55.6468 10.8711 135.4567 -98.8152 -46.5178 63.7807 121.3212 12.8655 12.4746 -95.9811 -176.9479 -50.664 60.6356 -173.0805 -76.9053 49.3786 -24.1426 99.0202 -132.9178 129.4399 19.7491 -3.6895 107.8625 -113.4354 -1.8834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00032 0.00036 0.00048 0.00051 0.00116 0.00215 0.00320 0.00330 0.00363 0.00391 0.00425 0.00520 0.00554 0.00627 0.00670 0.00687 0.00776 0.00809 0.00854 0.00962 0.01009 0.01055 0.01144 0.01169 0.01252 0.01300 0.01378 0.01428 0.01541 0.01641 0.01683 0.01749 0.01807 0.01843 0.02009 0.02064 0.02200 0.02313 0.02423 0.02707 0.02872 0.02954 0.03129 0.03375 0.03492 0.03825 0.03875 0.04176 0.04905 0.05441 0.05640 0.05884 0.06057 0.06303 0.06591 0.06902 0.07278 0.07723 0.08052 0.09394 0.10722 0.12179 0.14385 0.20820 0.22921 0.24854 0.26507 0.28054 0.33995 0.37997 0.38908 0.42851 0.44016 0.44764 0.45639 0.46277 0.47317 0.47684 0.48085 0.48453 0.49556 0.53722 0.53844 0.54030 0.54146 0.54211 Angle between quadratic step and forces= 80.81 degrees. 1 2 3 0.00097922 0.00000114 0.00000000 0.00000246 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.68450 2.69942 2.65185 2.75596 3.40373 3.34903 1.81854 1.86298 3.28872 1.84738 2.73835 1.99318 1.81726 1.84750 3.53065 3.41358 1.85154 1.81841 3.70617 1.84001 3.52104 1.84954 1.81890 1.86645 3.28634 3.57019 1.84662 1.84195 2.95835 1.92924 2.91843 1.94079 1.81706 1.84213 1.89263 1.90456 1.95108 1.89891 1.93867 1.87718 1.91579 1.90305 2.83590 2.72625 2.87797 2.83545 1.94907 1.85454 1.83954 2.03297 2.03741 1.72563 1.92239 1.86075 1.82489 2.08496 1.90357 1.85111 1.86367 1.67831 2.17679 1.81703 1.81091 1.90517 2.02736 1.84817 1.62328 1.85306 2.11295 1.98099 1.85863 1.80856 1.82051 1.89543 1.81815 1.82367 2.16088 1.89438 1.84662 3.03038 3.07305 3.09489 2.97564 3.15185 3.05441 2.96479 3.08444 3.04039 3.01023 3.38859 3.08144 3.03537 3.30546 3.18866 3.05883 -1.86488 0.20105 2.27523 2.52514 0.45563 -1.60747 1.13631 -1.09775 -2.91806 -0.98033 3.06880 1.24850 -3.05653 0.99260 -0.82771 -0.27104 2.05878 0.59765 -0.97974 1.25544 3.10667 -0.94134 0.90198 3.13715 -2.84903 -0.72691 -0.91525 1.20687 2.60256 0.34903 2.17771 0.06471 -1.92920 -2.11383 2.05636 0.06245 0.15469 2.05936 -1.81570 0.08897 -1.09818 -3.11135 1.02194 -0.97122 0.18974 2.36417 -1.72465 -0.81189 1.11318 2.11745 0.22455 0.21772 -1.67519 -3.08832 -0.88425 1.05829 -3.02082 -1.34225 0.86182 -0.42137 1.72823 -2.31985 2.25915 0.34469 -0.06439 1.88256 -1.97982 -0.03287 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00006 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00002 0.00003 -0.00016 0.00024 -0.00046 0.00002 -0.00004 0.00074 0.00001 0.00030 -0.00012 0.00001 -0.00002 0.00028 0.00072 -0.00005 -0.00002 0.00114 -0.00014 -0.00067 0.00007 -0.00001 -0.00005 0.00024 0.00011 -0.00001 -0.00002 -0.00016 -0.00001 -0.00039 0.00006 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00004 0.00002 0.00005 -0.00042 -0.00002 0.00014 -0.00042 -0.00082 0.00022 -0.00002 -0.00051 0.00052 -0.00077 -0.00069 0.00170 0.00030 -0.00001 -0.00008 -0.00087 -0.00079 -0.00005 -0.00007 -0.00025 0.00000 -0.00019 0.00044 0.00006 0.00021 -0.00040 0.00016 0.00004 -0.00010 0.00005 0.00009 -0.00033 0.00028 0.00020 0.00018 0.00009 0.00067 -0.00025 0.00007 -0.00015 0.00024 -0.00045 0.00019 0.00006 0.00036 0.00001 0.00025 0.00035 -0.00014 0.00012 -0.00024 -0.00050 0.00008 -0.00018 0.00059 -0.00021 -0.00027 -0.00022 -0.00011 -0.00005 -0.00010 -0.00036 0.00100 -0.00088 -0.00036 0.00101 -0.00088 -0.00036 0.00101 -0.00087 0.00057 0.00151 0.00220 -0.00170 -0.00347 -0.00061 -0.00238 -0.00071 -0.00248 0.00323 0.00164 0.00325 0.00166 -0.00188 -0.00174 -0.00048 -0.00041 -0.00044 -0.00029 -0.00021 -0.00024 -0.00027 -0.00000 -0.00037 -0.00010 -0.00059 -0.00030 0.00169 0.00152 0.00463 0.00455 0.00445 -0.00471 -0.00427 -0.00013 -0.00049 -0.00017 -0.00053 -0.00146 -0.00087 -0.00140 -0.00081 -0.00152 -0.00094 0.00044 0.00078 0.00079 -0.00012 -0.00032 0.00017 0.00047 0.00009 0.00039 0.00008 0.00002 0.00003 -0.00016 0.00024 -0.00046 0.00002 -0.00004 0.00074 0.00002 0.00030 -0.00012 0.00001 -0.00003 0.00028 0.00072 -0.00005 -0.00002 0.00114 -0.00014 -0.00067 0.00007 -0.00001 -0.00005 0.00024 0.00011 -0.00001 -0.00002 -0.00016 -0.00001 -0.00039 0.00006 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00004 0.00002 0.00005 -0.00042 -0.00002 0.00014 -0.00043 -0.00082 0.00022 -0.00002 -0.00051 0.00052 -0.00077 -0.00069 0.00170 0.00030 -0.00001 -0.00008 -0.00087 -0.00079 -0.00005 -0.00007 -0.00025 0.00000 -0.00019 0.00044 0.00007 0.00021 -0.00040 0.00017 0.00004 -0.00010 0.00005 0.00009 -0.00033 0.00028 0.00020 0.00018 0.00009 0.00067 -0.00025 0.00007 -0.00015 0.00024 -0.00045 0.00019 0.00006 0.00036 0.00001 0.00025 0.00035 -0.00013 0.00012 -0.00024 -0.00050 0.00008 -0.00018 0.00059 -0.00021 -0.00027 -0.00023 -0.00011 -0.00005 -0.00010 -0.00036 0.00100 -0.00088 -0.00036 0.00101 -0.00088 -0.00036 0.00101 -0.00087 0.00057 0.00151 0.00220 -0.00170 -0.00347 -0.00061 -0.00238 -0.00071 -0.00248 0.00323 0.00164 0.00325 0.00166 -0.00188 -0.00174 -0.00048 -0.00041 -0.00044 -0.00029 -0.00021 -0.00024 -0.00027 -0.00000 -0.00037 -0.00010 -0.00059 -0.00030 0.00169 0.00152 0.00463 0.00455 0.00445 -0.00471 -0.00427 -0.00013 -0.00049 -0.00017 -0.00053 -0.00146 -0.00087 -0.00140 -0.00081 -0.00152 -0.00094 0.00044 0.00078 0.00079 -0.00012 -0.00032 0.00017 0.00047 0.00009 0.00039 2.68458 2.69944 2.65188 2.75580 3.40397 3.34857 1.81856 1.86294 3.28946 1.84740 2.73865 1.99305 1.81727 1.84747 3.53094 3.41430 1.85149 1.81839 3.70731 1.83986 3.52037 1.84961 1.81889 1.86641 3.28658 3.57030 1.84660 1.84194 2.95819 1.92923 2.91804 1.94085 1.81706 1.84211 1.89261 1.90454 1.95109 1.89888 1.93869 1.87722 1.91538 1.90304 2.83603 2.72582 2.87715 2.83567 1.94904 1.85402 1.84006 2.03221 2.03672 1.72733 1.92269 1.86073 1.82482 2.08408 1.90278 1.85106 1.86360 1.67806 2.17680 1.81685 1.81136 1.90524 2.02757 1.84777 1.62345 1.85310 2.11284 1.98104 1.85873 1.80823 1.82079 1.89562 1.81833 1.82376 2.16154 1.89413 1.84669 3.03023 3.07329 3.09444 2.97583 3.15191 3.05478 2.96480 3.08469 3.04074 3.01009 3.38871 3.08121 3.03487 3.30554 3.18848 3.05941 -1.86509 0.20078 2.27501 2.52503 0.45558 -1.60757 1.13594 -1.09675 -2.91894 -0.98069 3.06981 1.24762 -3.05689 0.99361 -0.82858 -0.27046 2.06029 0.59985 -0.98144 1.25197 3.10606 -0.94372 0.90127 3.13467 -2.84580 -0.72526 -0.91201 1.20853 2.60069 0.34730 2.17723 0.06430 -1.92964 -2.11412 2.05614 0.06220 0.15442 2.05936 -1.81607 0.08887 -1.09877 -3.11165 1.02364 -0.96970 0.19437 2.36872 -1.72020 -0.81660 1.10891 2.11733 0.22405 0.21755 -1.67572 -3.08978 -0.88512 1.05689 -3.02164 -1.34377 0.86088 -0.42093 1.72901 -2.31907 2.25904 0.34436 -0.06422 1.88303 -1.97973 -0.03248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000007 0.007623 0.000979 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.987486e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1125.8417070266 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) -0.0354305458 0.000000 1.420576 0.000000 1.428471 2.311338 0.000000 1.403299 2.300746 2.302558 0.000000 2.022277 2.650902 2.581942 3.158895 0.000000 3.812291 4.217162 5.114297 3.062252 4.429991 0.000000 2.613967 3.786601 1.772229 2.572920 3.793820 5.365007 0.000000 4.192696 5.088974 5.112844 3.109022 4.986771 2.013871 4.677616 0.000000 3.742371 3.561847 5.145286 3.824441 3.672049 2.366351 6.094496 4.218304 0.000000 4.024003 4.405544 5.151520 2.853821 5.244431 1.574426 5.117006 1.941094 3.604620 0.000000 2.620103 2.978235 3.941340 2.821471 2.395699 2.258921 4.768159 3.496247 1.551169 3.452194 0.000000 4.152147 5.339071 3.263807 3.919960 5.139611 6.458408 1.557178 5.348320 7.474509 6.079379 6.100844 0.000000 3.311106 4.729963 3.227297 3.067700 3.650533 4.617137 2.283315 3.540092 5.650381 4.776462 4.169034 2.631000 0.000000 2.653605 3.967446 3.093874 2.722494 2.451748 3.714672 3.017690 3.264212 4.317676 4.326748 2.787986 3.912494 1.539668 0.000000 5.079938 5.166178 5.866558 3.836362 6.824288 3.966563 5.672145 3.965283 5.522250 2.450055 5.476456 6.459952 6.130521 6.098413 0.000000 3.692990 3.634209 4.518067 2.627828 5.507990 3.507314 4.662455 3.866221 4.577091 2.340264 4.421963 5.725806 5.388267 5.188446 1.559341 0.000000 3.986938 4.719997 4.387334 2.633158 5.688041 3.926600 3.586884 2.935103 5.698234 2.725870 4.958631 4.087612 3.937925 4.380593 2.524347 2.456235 0.000000 3.759873 4.815469 3.722302 2.695695 5.273121 4.656459 2.415187 3.394332 6.232560 3.857272 5.149482 2.579504 2.832104 3.729485 4.062503 3.683149 1.563890 0.000000 3.881095 5.113142 4.446743 3.095264 4.371454 3.203344 3.740745 1.685721 4.875471 3.384289 3.675410 4.201094 2.030723 2.101035 5.150680 4.772012 3.345745 2.972142 0.000000 4.261245 5.344470 4.759348 3.062283 5.361326 3.447234 3.801485 1.642465 5.480983 2.852037 4.515496 4.104891 2.903958 3.371457 3.971330 3.932618 2.012679 2.019697 1.619160 0.000000 4.006079 3.196013 4.545765 3.709021 5.775036 5.251346 5.293756 6.005316 5.306060 4.526592 5.312457 6.535461 6.673423 6.360410 3.650014 2.410350 4.454032 5.240333 6.619103 6.029822 0.000000 2.644419 1.801176 3.492750 2.534598 4.300740 4.094626 4.468716 5.008879 3.938744 3.737985 3.807791 5.886266 5.551234 5.010573 3.777967 2.247810 4.081038 4.693608 5.504424 5.235853 1.544470 0.000000 1.458389 2.383889 2.380308 2.308824 0.962330 3.582186 3.351375 4.059052 3.233359 4.314947 1.806390 4.725629 3.096199 1.863254 5.940347 4.693425 4.791816 4.480096 3.552645 4.453848 5.265804 3.780264 0.000000 4.248231 4.758897 5.427511 3.216622 5.116309 0.985845 5.388173 1.449072 3.331064 0.977652 3.139034 6.316128 4.631489 4.029569 3.389540 3.279385 3.349681 4.240566 2.998376 2.849876 5.359132 4.397385 4.203978 0.000000 3.437635 3.631379 4.814025 3.369309 3.362749 1.740314 5.544696 3.395039 0.961654 3.150290 0.979794 6.833318 4.845117 3.522214 5.310180 4.441362 5.152233 5.581479 3.961619 4.682697 5.510734 4.097957 2.776328 2.719314 0.000000 3.362261 4.609503 2.720453 3.010097 4.454297 5.498033 0.977591 4.454454 6.548833 5.156124 5.195434 0.962260 1.961219 3.127925 5.708031 4.931993 3.363179 1.921482 3.382728 3.322058 5.898131 5.133790 3.927733 5.376487 5.897731 0.000000 3.398275 4.769042 3.658499 3.172085 3.408935 4.062285 3.081455 3.099065 5.066280 4.493472 3.594164 3.600352 0.973689 0.978733 6.192775 5.478612 4.228573 3.411244 1.565489 2.909336 6.879335 5.634687 2.819732 4.166729 4.201389 2.879057 0.000000 4.155676 4.361186 4.965699 2.882554 5.892642 3.318745 4.802608 3.291850 4.867936 1.868342 4.644736 5.680680 5.229569 5.158270 0.962519 0.987683 1.889263 3.347949 4.344963 3.292819 3.374084 3.170969 5.001315 2.826125 4.582434 4.878959 5.289781 0.000000 4.258656 5.213682 4.476473 2.995275 5.786377 4.332919 3.338380 2.938990 6.179176 3.329519 5.255306 3.521246 3.414219 4.147589 3.442309 3.406743 0.977187 0.974720 2.938520 1.544369 5.311918 4.842237 4.913580 3.741866 5.521633 2.865434 3.795022 2.836344 0.000000 4.390364 5.490143 5.052138 3.341987 5.141862 3.000761 4.292360 1.054744 5.047696 2.850188 4.086019 4.695622 2.908122 3.041364 4.518136 4.429099 2.907729 2.928877 1.020912 1.027022 6.525211 5.556563 4.252295 2.497173 4.171512 3.879967 2.576646 3.826387 2.561083 0.000000 3.479801 2.772825 4.273659 3.049920 5.212862 4.297450 5.004187 5.151174 4.437981 3.634147 4.471821 6.302986 6.097906 5.673786 3.126347 1.739055 3.942037 4.817330 5.857262 5.339429 0.961549 0.974814 4.618158 4.434110 4.605817 5.564137 6.201046 2.723611 4.815664 5.743953 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:-.87,-1.4585,.0235;-2.2816,-1.3878,-.1199;-.378,-2.4789,-.8466;-.3073,-.2303,-.3563;-.7711,-2.5802,1.7033;-.4591,1.8344,1.9001;1.2004,-1.9845,-1.4829;1.4131,1.8696,1.1591;-2.2359,.5882,2.8433;-.2941,2.4977,.4818;-1.0541,-.2948,2.3638;2.5924,-2.1552,-2.1597;2.4234,-1.4286,.3634;1.3536,-1.3792,1.4695;-.8521,3.2956,-1.7665;-1.4187,1.8728,-1.4731;1.0071,1.5883,-1.7341;1.8964,.3044,-1.8138;2.3242,.4518,1.1237;2.2648,1.4212,-.1718;-3.3041,.6564,-2.3537;-2.7274,.0988,-1.0339;-.4783,-1.7133,1.405;.1029,2.4501,1.3739;-1.2772,.5684,2.77;2.0915,-1.5906,-1.5628;2.2719,-1.106,1.2695;-.6289,2.4542,-1.3558;1.9281,1.2681,-1.6712;2.3248,1.4363,.8534;-2.8731,.9215,-1.536; 0.4865210 0.4648281 0.4053191 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= 1.24D-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 -1012.99570771248 -1012.99570771 1 1.009879369216e+03 -4.654107694127e+03 1.505426340717e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.81% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.38D+01 1.25D+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= 2.53D+00 1.71D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.76D-02 1.50D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.08D-04 8.71D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.03D-07 3.47D-05. 67 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.96D-10 9.63D-07. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.40D-13 3.80D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.45D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 540 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.128 -1.987 93.732 -1.833 -0.973 91.103 110.992 -0.819 112.155 -1.755 -0.836 108.315 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10249.100S Wed Mar 13 09:16:13 2024 -24.64812 -24.64676 -24.64168 -19.17355 -19.16029 -19.14955 -19.14452 -19.13684 -19.13627 -19.13423 -19.13364 -19.13004 -6.85891 -1.20260 -1.15903 -1.15703 -1.08205 -1.04900 -1.04293 -1.03184 -1.03024 -1.02698 -1.02237 -1.01474 -1.01091 -0.58485 -0.57920 -0.57465 -0.56801 -0.56301 -0.55668 -0.55225 -0.54999 -0.54433 -0.54302 -0.52921 -0.50667 -0.49986 -0.45491 -0.44384 -0.43967 -0.43257 -0.42526 -0.42148 -0.41569 -0.41039 -0.40304 -0.40078 -0.39253 -0.38751 -0.38391 -0.37359 -0.36712 -0.35461 -0.34778 -0.33830 -0.33434 -0.33267 -0.33197 -0.33161 -0.32633 -0.02038 0.00001 0.00181 0.02284 0.03374 0.05746 0.06830 0.07693 0.08070 0.09338 0.10097 0.10719 0.11501 0.12681 0.13322 0.13561 0.13843 0.14605 0.14894 0.15347 0.15638 0.16559 0.16940 0.17584 0.18063 0.18391 0.19064 0.19602 0.20232 0.20370 0.21388 0.21848 0.22258 0.22646 0.23098 0.23440 0.23875 0.24178 0.24584 0.25583 0.26022 0.26370 0.26934 0.27118 0.27917 0.28615 0.28723 0.29268 0.29502 0.30474 0.30693 0.31305 0.32267 0.32518 0.33101 0.33612 0.34683 0.35857 0.36644 0.36967 0.38881 0.39790 0.41217 0.42113 0.43158 0.43325 0.44880 0.46260 0.47973 0.48920 0.49533 0.50121 0.50720 0.51345 0.51955 0.53785 0.54138 0.54996 0.55856 0.56473 0.57089 0.58400 0.58823 0.59064 0.60255 0.60608 0.61196 0.62224 0.63639 0.64224 0.64701 0.65622 0.66249 0.66910 0.68478 0.77758 0.93401 0.94532 0.95640 0.95949 0.97197 0.97726 0.98062 0.98715 1.00675 1.01357 1.01585 1.02321 1.03098 1.03832 1.04133 1.04814 1.05680 1.05979 1.07366 1.07952 1.08468 1.08866 1.10228 1.11080 1.13184 1.13359 1.14468 1.16375 1.18393 1.22563 1.23805 1.24828 1.25530 1.25841 1.26960 1.28701 1.29093 1.30828 1.31533 1.32210 1.33918 1.34962 1.36090 1.37480 1.38260 1.38452 1.39188 1.40441 1.40925 1.41520 1.42550 1.43885 1.45157 1.45452 1.48025 1.49590 1.50500 1.51790 1.52423 1.53609 1.55100 1.56673 1.56962 1.57938 1.59603 1.60126 1.62019 1.62183 1.63532 1.65289 1.67207 1.67882 1.69898 1.70956 1.72606 1.73405 1.74520 1.75237 1.76101 1.78413 1.81304 1.81570 1.83496 1.85621 1.89315 1.94622 1.96764 2.02067 2.02433 2.03738 2.04993 2.05869 2.13976 2.16935 2.18019 2.19634 2.22298 2.23152 2.26096 2.27887 2.29599 2.30642 2.33382 2.34957 2.38486 2.39639 2.40243 2.44138 2.45082 2.46733 2.48583 2.50290 2.52490 2.56034 2.63943 2.65208 2.68168 2.69185 2.69909 2.71702 2.72771 2.73359 2.76880 2.79424 2.81266 2.83433 2.85674 2.95357 3.04810 3.06811 3.07559 3.09655 3.10933 3.11002 3.12016 3.12224 3.12925 3.13836 3.14413 3.14914 3.15593 3.15772 3.18328 3.20434 3.22001 3.29211 3.29500 3.29882 3.30338 3.31076 3.31492 3.33379 3.33597 3.35471 3.50459 3.51132 3.66546 3.68131 3.68661 3.70885 3.71224 3.72301 3.75880 3.78170 3.80409 3.81592 3.82965 3.84503 3.84973 3.86968 3.87878 3.88721 3.89292 3.90031 3.90681 3.91132 3.92298 3.92853 3.93704 3.94545 3.96709 3.97239 4.09562 4.23162 4.24418 4.36699 4.65187 4.70509 4.96799 4.98259 4.98627 5.00334 5.00851 5.02166 5.03557 5.13290 5.22784 5.31124 5.36676 5.39061 5.39416 5.40303 5.42564 5.45669 5.50191 5.56343 5.63743 5.64463 5.65685 5.66099 5.68024 5.68802 5.72663 5.74150 5.77119 6.33721 6.37675 6.41993 6.42380 6.49995 6.53106 6.58361 6.65319 6.71120 14.57393 49.87461 49.88472 49.89241 49.89401 49.91419 49.92948 49.93647 49.95791 49.97872 66.84062 66.84952 66.87610 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.764511 -0.372458 -0.344119 -0.360891 0.295646 0.431914 0.288956 0.500755 0.269799 0.355840 0.355866 0.310156 0.323085 0.349716 0.301382 0.425980 0.357830 0.349046 0.472786 0.455122 0.277286 0.314524 -0.754045 -0.713877 -0.648507 -0.674689 -0.629399 -0.746844 -0.630555 -0.701304 -0.623511 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.764511 -0.372458 -0.344119 -0.360891 -0.458400 0.073878 -0.022842 -0.075577 0.043402 -0.019482 0.076321 0.727358 -0.031702 0.00000 -7.10072146e-01 -4.45368179e-01 -1.19663119e+00 9.41275195e+01 -1.98708489e+00 9.37322825e+01 -1.83275265e+00 -9.73218171e-01 9.11026284e+01 -5.0637 -2.4016 -1.5200 -0.0013 -0.0004 0.0002 23.8245 39.4095 56.9975 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 23.7902 39.4078 56.9969 66.7518 75.9697 77.1636 88.9241 98.1431 105.9144 115.5842 132.1619 150.5253 161.9209 166.7033 172.9545 186.8849 193.5901 199.8966 208.3340 221.8022 250.7151 255.0064 288.2045 312.2387 323.7477 336.2458 341.3930 360.4231 361.2450 381.2473 401.6842 404.1987 428.6510 457.7878 477.2666 489.4287 502.2583 530.9053 554.4476 601.5446 634.0381 655.1045 680.2208 706.1176 720.9352 727.6317 760.0580 775.8880 801.1876 835.9521 887.0924 905.2854 934.7054 977.1638 1006.0038 1021.5094 1056.9298 1090.0885 1171.5679 1424.6034 1633.8383 1642.6000 1650.1722 1665.3481 1679.5800 1704.3837 1717.5867 1818.6240 1869.0327 2236.4151 2663.1933 2887.8927 3377.6366 3411.5245 3522.3925 3562.5204 3567.7621 3580.3526 3601.6702 3640.8331 3648.4827 3681.8512 3863.9182 3871.1180 3879.2452 3883.5928 3887.7957 4.7091 5.5809 6.8167 6.6669 6.9054 7.9080 7.5409 7.6566 6.5417 7.6866 6.2938 4.7635 4.9667 6.3771 6.0925 5.6351 2.0611 3.5374 2.4547 5.2812 5.0278 1.2292 4.8114 5.2470 1.5431 1.9944 2.9619 5.7150 1.1958 1.0900 1.3266 3.7337 1.3088 1.3498 1.2848 5.4145 4.3256 4.2471 1.1260 1.0697 1.0774 1.0431 1.1399 1.0581 1.0798 1.4949 1.7709 1.2812 1.1108 1.0849 1.0523 1.2305 1.0722 1.6516 5.5725 1.1284 7.1546 1.0410 2.1409 1.1044 1.0781 1.0816 1.0765 1.0707 1.0718 1.0664 1.0704 1.0303 1.0477 1.1156 1.1028 1.0389 1.0660 1.0633 1.0604 1.0625 1.0626 1.0577 1.0567 1.0609 1.0750 1.0719 1.0654 1.0667 1.0693 1.0681 1.0699 0.0016 0.0051 0.0130 0.0175 0.0235 0.0277 0.0351 0.0435 0.0432 0.0605 0.0648 0.0636 0.0767 0.1044 0.1074 0.1160 0.0455 0.0833 0.0628 0.1531 0.1862 0.0471 0.2355 0.3014 0.0953 0.1329 0.2034 0.4374 0.0919 0.0933 0.1261 0.3594 0.1417 0.1667 0.1724 0.7642 0.6429 0.7053 0.2039 0.2281 0.2552 0.2638 0.3107 0.3108 0.3307 0.4663 0.6028 0.4544 0.4201 0.4467 0.4879 0.5942 0.5519 0.9292 3.3228 0.6937 4.7090 0.7288 1.7313 1.3206 1.6956 1.7194 1.7271 1.7496 1.7813 1.8251 1.8605 2.0076 2.1564 3.2875 4.6085 5.1047 7.1650 7.2914 7.7520 7.9449 7.9692 7.9886 8.0760 8.2854 8.4310 8.5616 9.3717 9.4177 9.4812 9.4915 9.5281 2.3707 7.5302 2.1111 3.2708 3.4064 2.5569 0.4437 0.9709 0.9377 1.1924 1.9204 2.4626 1.1291 2.1175 10.1527 3.8302 40.8088 19.5040 45.8684 31.5001 26.6211 111.8168 36.6437 30.6795 18.2748 10.9058 89.1822 9.6769 51.0361 73.2009 59.3848 36.5154 19.2561 26.5749 113.0307 2.5071 24.6934 39.2995 30.0115 77.7102 35.7489 33.1290 103.3723 75.2293 275.0402 105.8216 27.3339 22.5756 103.8714 93.7737 128.4360 91.2495 244.0552 87.2286 521.3047 62.9545 533.3619 38.8492 244.0686 397.0787 68.0657 66.0435 69.7063 46.3686 41.9009 9.6822 68.7990 25.6673 141.9363 2405.1725 1725.5693 960.1713 586.4610 1067.4277 597.4187 78.4897 598.0142 776.1204 227.0972 93.2604 992.1203 612.8690 59.6006 64.0416 108.0904 64.8238 98.9531 0.03 -0.04 -0.04 0.03 -0.06 -0.04 0.06 -0.06 0.01 0.01 -0.04 -0.08 0.03 0.03 0.01 -0.03 0.03 -0.06 0.06 -0.05 0.01 0.01 0.00 -0.01 -0.21 0.06 -0.42 0.04 0.07 -0.02 -0.10 0.05 -0.11 0.07 -0.03 0.03 0.03 -0.00 0.03 0.00 0.01 0.00 0.05 0.01 -0.04 -0.01 0.06 0.08 0.00 -0.05 -0.01 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.37 0.29 0.44 -0.00 0.06 0.18 0.02 0.02 -0.02 0.02 0.03 -0.01 -0.19 0.05 -0.18 0.06 -0.04 0.03 0.01 0.01 0.02 0.03 0.02 -0.01 0.01 -0.04 -0.01 0.01 -0.00 -0.01 -0.08 0.14 0.34 -0.05 -0.03 -0.09 -0.03 -0.11 -0.20 0.07 -0.03 -0.03 -0.07 -0.01 -0.08 -0.13 0.02 -0.05 0.08 0.06 0.01 0.09 -0.05 0.08 0.02 0.08 -0.02 0.35 0.05 0.58 -0.00 0.04 -0.02 0.11 0.02 0.01 0.13 -0.02 0.16 -0.05 0.02 0.12 -0.11 0.06 0.05 -0.00 -0.02 -0.02 -0.04 0.01 0.03 -0.03 -0.07 0.01 0.01 -0.05 0.04 -0.04 0.05 0.04 0.00 0.00 -0.00 -0.20 0.15 0.12 -0.07 0.01 -0.00 -0.12 0.02 -0.06 0.02 0.08 -0.03 0.31 0.02 0.13 0.08 -0.03 0.12 -0.10 0.06 0.10 -0.02 -0.02 -0.00 -0.02 -0.04 0.01 0.01 0.04 -0.00 -0.09 0.06 0.09 -0.00 -0.05 0.00 0.01 -0.12 -0.13 0.11 -0.14 0.17 -0.02 -0.08 -0.10 -0.11 0.16 0.15 0.14 0.12 0.13 -0.02 0.01 -0.06 0.14 -0.01 0.05 -0.08 0.24 -0.12 0.13 0.10 0.14 -0.09 0.17 -0.02 -0.04 0.10 -0.13 -0.08 -0.05 -0.09 -0.06 -0.00 -0.05 -0.11 0.08 0.23 -0.02 0.03 0.15 -0.09 0.09 0.08 -0.12 0.08 -0.04 0.05 -0.07 -0.05 0.03 -0.02 -0.02 0.23 -0.08 -0.21 0.04 -0.10 -0.13 -0.10 0.13 0.07 0.18 0.06 0.12 -0.08 0.17 -0.01 -0.05 0.07 -0.11 -0.05 -0.06 -0.08 -0.07 0.08 0.21 -0.09 0.07 0.00 0.09 -0.06 -0.02 0.06 -0.08 -0.11 0.02 0.01 -0.08 0.02 0.13 0.04 -0.13 -0.07 -0.07 0.09 -0.05 -0.17 0.14 0.02 -0.08 0.06 -0.02 0.11 0.04 -0.21 0.13 0.05 0.08 0.00 -0.03 -0.07 -0.17 -0.00 0.06 0.14 0.03 -0.04 -0.07 0.09 -0.18 0.23 0.10 0.07 0.10 0.07 0.14 0.05 -0.07 0.09 0.22 -0.09 0.08 0.13 -0.16 -0.10 0.04 -0.18 -0.12 0.06 0.08 0.11 -0.01 -0.05 0.03 -0.05 0.24 -0.07 -0.21 -0.03 0.04 -0.05 0.11 0.02 -0.10 0.04 0.02 0.12 -0.02 -0.07 -0.04 0.03 -0.19 0.20 0.08 0.13 0.08 -0.10 0.08 0.20 -0.16 -0.11 -0.03 0.04 0.10 -0.06 -0.02 0.01 -0.10 0.09 0.04 0.03 0.11 0.12 -0.12 0.12 -0.02 0.12 0.20 -0.01 0.06 -0.09 0.03 0.03 -0.15 -0.05 0.04 0.08 -0.10 -0.00 -0.19 -0.11 -0.09 -0.04 -0.08 0.33 -0.18 -0.02 0.04 -0.08 -0.03 0.14 0.08 -0.07 -0.02 -0.01 -0.11 0.00 0.00 -0.09 0.02 0.06 0.16 0.02 -0.06 0.18 -0.06 -0.10 -0.04 -0.16 -0.11 -0.05 -0.15 -0.14 -0.09 -0.12 -0.20 -0.09 -0.14 -0.02 0.15 0.02 0.09 0.12 -0.03 -0.07 0.04 0.08 -0.16 -0.07 0.02 -0.05 -0.04 0.19 0.07 -0.07 -0.03 -0.01 -0.09 -0.00 -0.02 0.12 -0.02 -0.11 -0.05 -0.17 -0.20 -0.10 -0.14 0.04 0.14 0.00 0.02 0.13 -0.00 0.02 0.00 -0.04 0.13 0.25 -0.09 -0.07 0.21 0.12 -0.07 0.05 -0.05 0.12 -0.02 0.02 0.16 -0.00 0.06 0.11 -0.13 -0.03 -0.10 0.12 -0.26 0.11 -0.09 0.00 -0.05 0.06 -0.00 0.17 -0.01 0.07 0.09 -0.18 0.11 0.02 -0.10 0.04 -0.18 -0.08 0.08 -0.16 -0.08 0.07 -0.12 -0.13 0.01 -0.02 -0.07 -0.06 0.08 -0.16 -0.04 0.03 -0.15 -0.06 -0.12 -0.10 -0.09 -0.19 -0.09 -0.06 -0.00 0.04 -0.01 0.15 -0.08 -0.02 -0.09 0.07 -0.03 0.18 -0.03 0.09 0.04 -0.15 0.09 -0.16 -0.09 0.07 -0.09 -0.07 -0.06 0.09 -0.16 -0.07 -0.22 -0.09 -0.05 -0.02 -0.10 0.06 -0.02 -0.08 0.00 0.01 0.03 -0.08 -0.01 -0.03 0.26 -0.14 -0.27 -0.03 0.09 0.07 -0.09 0.00 0.02 0.06 0.02 0.08 -0.10 0.07 -0.00 -0.23 0.07 0.25 0.01 0.06 -0.08 -0.11 0.03 0.08 0.10 -0.08 -0.00 0.10 -0.05 -0.05 0.12 -0.00 0.16 -0.01 0.02 0.16 0.06 -0.11 0.06 -0.09 -0.17 0.00 -0.08 -0.08 0.02 -0.07 -0.08 -0.03 -0.13 0.24 -0.02 -0.00 0.18 0.01 0.03 -0.07 -0.27 0.03 0.08 0.16 -0.00 0.07 -0.02 -0.23 -0.01 0.06 0.09 -0.08 0.02 0.09 0.01 0.19 0.04 -0.12 0.01 -0.13 -0.03 -0.01 -0.14 0.20 -0.00 0.01 0.07 -0.02 -0.01 0.08 0.14 0.02 -0.05 -0.07 -0.01 0.21 -0.09 -0.03 -0.07 -0.00 0.00 -0.03 0.17 -0.15 -0.02 0.04 -0.05 -0.05 -0.05 0.09 0.18 0.03 0.04 0.04 0.15 -0.15 0.15 0.08 -0.11 -0.03 0.12 -0.08 0.03 -0.11 0.06 0.02 -0.22 0.05 -0.20 0.03 -0.11 -0.19 0.04 -0.05 -0.07 0.08 0.15 -0.09 0.09 0.11 -0.10 -0.15 0.16 -0.04 -0.11 0.18 -0.03 -0.13 -0.04 -0.07 0.02 0.04 0.05 -0.05 -0.01 0.00 0.15 -0.13 0.16 0.10 -0.15 -0.03 0.07 -0.03 0.02 -0.20 0.08 -0.19 0.05 -0.08 -0.08 0.07 0.18 -0.07 -0.15 0.18 -0.15 -0.02 -0.01 0.02 0.03 -0.02 0.01 -0.10 0.06 0.06 0.09 -0.06 -0.11 0.09 -0.01 0.07 0.07 0.01 -0.11 0.26 0.07 0.05 -0.18 -0.10 -0.15 0.05 0.09 0.04 -0.03 0.06 -0.07 0.28 0.10 0.10 0.12 -0.04 0.02 -0.17 -0.19 0.09 -0.03 -0.12 0.04 -0.13 -0.15 0.10 -0.04 -0.10 0.07 0.00 0.07 -0.04 -0.20 0.06 -0.00 -0.19 0.07 -0.18 -0.03 0.07 -0.18 -0.07 0.07 0.10 -0.05 -0.00 0.06 -0.04 0.01 0.10 0.04 -0.04 -0.10 0.27 0.11 0.04 0.09 -0.01 0.06 -0.19 -0.14 0.03 -0.06 -0.12 0.06 0.02 0.05 -0.04 -0.19 0.10 -0.21 -0.03 0.08 0.09 -0.05 0.00 -0.03 -0.00 -0.02 -0.05 -0.14 0.14 -0.01 -0.02 0.01 -0.20 0.03 -0.19 0.18 0.14 0.05 -0.08 -0.05 -0.08 0.03 0.06 0.13 -0.05 -0.18 -0.03 0.02 -0.08 0.11 -0.02 -0.01 -0.07 0.06 0.02 0.01 0.02 0.14 0.12 0.15 -0.14 0.13 0.08 -0.09 0.05 -0.04 0.27 -0.06 0.03 0.22 -0.13 -0.03 0.20 -0.06 -0.16 0.10 -0.04 0.01 -0.17 -0.00 -0.05 -0.12 -0.02 0.02 0.01 0.07 0.16 0.05 0.02 0.14 0.12 -0.04 -0.03 -0.11 -0.08 0.02 -0.01 0.06 0.02 0.09 0.16 0.12 -0.15 0.13 -0.00 0.26 -0.12 -0.07 0.09 -0.03 -0.05 -0.18 -0.02 0.16 0.02 -0.01 -0.01 -0.00 0.04 0.01 -0.05 -0.06 0.08 0.01 0.06 -0.04 0.03 0.10 0.01 -0.05 0.01 -0.00 -0.16 -0.15 -0.01 -0.20 -0.00 0.08 0.03 0.06 0.01 -0.02 -0.01 0.03 -0.10 -0.13 -0.02 -0.08 0.02 -0.03 -0.08 -0.10 0.02 0.09 -0.15 0.11 0.06 -0.06 0.00 0.24 -0.09 -0.13 0.26 -0.15 -0.13 -0.05 0.17 -0.21 -0.12 0.22 0.18 0.12 0.08 0.09 0.06 0.12 -0.10 0.09 0.00 0.08 0.10 -0.07 -0.04 -0.02 0.05 0.01 -0.15 -0.12 0.01 -0.05 -0.03 -0.03 -0.15 -0.04 0.09 0.06 -0.13 -0.09 0.20 -0.12 -0.16 -0.12 0.21 0.16 0.12 0.12 0.01 0.10 -0.06 0.03 0.01 -0.02 0.03 0.00 -0.05 0.03 0.01 -0.03 0.02 0.01 -0.02 0.04 0.00 -0.03 0.04 0.04 0.09 -0.11 0.11 -0.01 0.12 0.02 -0.00 -0.05 -0.02 -0.04 0.01 0.04 0.11 -0.02 -0.00 0.02 -0.20 0.34 -0.26 0.11 -0.03 0.22 0.04 0.04 0.13 0.21 -0.14 -0.24 0.05 -0.05 -0.08 -0.18 -0.14 0.10 -0.20 -0.19 0.14 0.09 0.07 0.03 -0.12 -0.11 -0.13 -0.13 0.09 0.04 0.02 -0.01 -0.05 0.03 0.01 -0.03 0.03 0.04 0.09 -0.04 -0.03 0.06 -0.15 0.19 -0.08 0.07 0.00 0.19 0.10 -0.11 -0.10 -0.19 -0.17 0.10 0.05 0.02 -0.09 0.03 0.02 -0.02 0.01 0.01 0.01 0.01 -0.03 0.02 0.04 0.01 0.04 -0.03 0.02 -0.01 0.06 0.02 0.02 -0.03 -0.11 -0.13 -0.05 0.06 -0.06 -0.17 0.04 -0.08 0.07 -0.03 0.01 -0.04 -0.10 -0.16 0.04 -0.05 -0.06 -0.17 0.09 -0.30 0.09 -0.04 0.26 -0.04 0.03 0.11 -0.08 0.15 0.36 -0.05 0.09 0.12 0.19 -0.17 -0.11 0.15 -0.20 0.01 -0.02 0.11 0.09 0.05 -0.03 0.03 0.17 -0.02 -0.12 -0.04 0.07 -0.00 0.03 0.03 0.01 -0.05 -0.09 -0.14 0.06 -0.02 -0.10 -0.06 0.05 -0.18 -0.01 0.01 0.21 -0.06 0.08 0.20 0.17 -0.18 -0.06 -0.06 0.06 0.01 -0.05 0.05 -0.03 -0.05 -0.02 0.05 -0.04 -0.05 -0.05 0.03 -0.04 0.10 -0.07 -0.01 0.04 -0.09 0.02 0.08 -0.02 -0.02 0.06 -0.07 0.09 0.18 -0.12 -0.00 0.03 0.08 -0.10 -0.15 -0.03 0.06 0.11 0.12 -0.07 -0.13 -0.09 0.01 0.15 0.19 0.02 -0.15 0.37 -0.12 0.01 0.16 -0.06 -0.00 0.04 0.00 -0.01 0.05 -0.01 -0.05 0.08 0.01 -0.01 0.04 0.03 -0.02 -0.08 0.02 -0.02 -0.10 0.18 -0.20 -0.20 0.17 -0.17 -0.05 -0.00 0.05 -0.03 0.06 0.11 0.08 -0.06 -0.16 -0.06 0.06 0.13 0.33 -0.08 -0.09 0.08 -0.07 0.02 0.06 0.02 -0.04 -0.11 0.02 -0.02 -0.19 0.18 -0.15 -0.02 0.03 -0.04 -0.03 0.05 -0.14 -0.05 0.04 -0.06 0.03 0.02 0.01 -0.20 0.05 -0.04 -0.08 -0.00 -0.12 -0.10 0.03 0.09 -0.15 -0.01 -0.03 0.01 0.13 0.22 -0.04 -0.13 -0.20 -0.08 0.11 0.00 -0.11 0.03 0.08 0.12 0.02 -0.10 0.29 -0.07 0.04 -0.10 -0.10 0.23 0.01 -0.18 0.15 -0.05 0.00 0.04 -0.07 -0.01 0.06 0.08 0.09 0.03 -0.02 0.03 0.02 0.22 -0.02 0.14 0.16 -0.16 0.11 -0.11 0.02 -0.03 -0.07 -0.07 -0.17 -0.00 0.13 0.01 -0.10 0.02 0.10 0.25 -0.06 -0.05 -0.02 -0.11 0.16 -0.05 -0.00 0.02 -0.05 0.06 0.02 0.24 -0.12 0.16 0.04 -0.04 -0.02 0.05 -0.07 -0.05 0.01 -0.00 -0.12 0.06 -0.03 0.05 0.02 -0.09 -0.06 -0.00 0.17 0.05 -0.21 0.03 0.11 0.06 -0.00 -0.02 -0.13 0.09 0.07 -0.01 0.11 0.02 -0.09 0.13 0.17 -0.20 -0.01 0.13 -0.02 0.04 -0.07 0.10 -0.01 0.03 -0.16 0.19 0.02 -0.02 0.13 -0.05 0.26 -0.00 -0.14 0.09 -0.12 0.05 0.02 -0.04 -0.00 0.08 -0.02 0.00 -0.41 0.03 0.09 -0.03 -0.12 -0.12 0.05 -0.10 -0.04 0.02 0.10 0.01 -0.12 0.10 0.21 -0.20 0.02 0.11 0.07 0.02 -0.04 -0.07 0.19 -0.03 0.22 -0.10 -0.04 0.03 -0.02 -0.00 -0.11 -0.08 -0.03 -0.01 -0.06 0.00 -0.01 -0.04 0.03 -0.01 -0.02 -0.05 -0.02 -0.04 0.02 0.04 -0.08 -0.01 -0.03 0.09 -0.03 0.08 0.03 -0.02 0.03 -0.01 -0.02 -0.06 0.03 0.29 0.02 -0.01 -0.08 -0.11 0.07 0.08 0.08 0.04 -0.03 0.05 0.00 -0.00 0.03 -0.01 -0.02 0.03 -0.02 0.03 -0.04 0.01 0.06 -0.04 -0.03 0.03 0.01 -0.00 0.00 0.02 -0.00 -0.01 0.01 -0.01 -0.01 0.72 -0.23 -0.30 -0.04 0.25 0.19 0.02 -0.07 -0.01 0.00 0.02 -0.07 -0.08 0.08 0.08 0.08 0.03 -0.02 0.03 0.00 -0.01 0.01 -0.04 0.01 -0.02 -0.00 0.01 0.02 -0.00 -0.01 -0.05 0.13 -0.00 -0.06 -0.05 0.00 -0.07 0.01 0.00 -0.10 -0.03 -0.03 -0.02 -0.06 0.03 -0.11 -0.04 0.02 0.03 0.02 0.06 0.15 0.00 -0.09 -0.02 0.04 -0.00 -0.04 0.14 -0.16 -0.02 0.01 0.04 -0.01 0.08 0.07 0.05 -0.09 -0.25 0.25 -0.07 0.18 0.14 -0.03 0.06 0.01 0.04 -0.04 -0.00 0.04 -0.08 -0.01 0.02 -0.01 0.09 0.09 -0.08 0.07 0.09 0.02 -0.01 0.03 -0.02 -0.58 0.24 0.18 0.01 -0.11 -0.19 -0.07 -0.06 0.00 0.01 0.01 0.03 -0.02 0.07 0.08 0.18 -0.07 -0.16 0.15 -0.01 0.14 -0.02 0.04 -0.01 0.01 0.08 -0.00 0.00 0.06 -0.02 0.01 -0.02 -0.05 -0.01 0.03 -0.01 -0.01 0.01 -0.06 0.00 0.01 0.02 -0.00 0.03 -0.00 -0.06 0.04 -0.01 -0.00 -0.02 0.04 -0.06 -0.06 0.01 0.03 0.00 0.02 0.01 -0.08 0.21 0.02 0.12 0.12 -0.07 -0.07 -0.06 -0.12 -0.14 -0.07 0.07 -0.05 0.10 0.06 0.03 0.09 -0.16 -0.00 -0.16 0.00 -0.02 0.04 0.08 0.10 -0.06 0.02 0.06 -0.04 0.05 0.03 0.01 0.00 0.02 -0.02 0.62 -0.41 -0.15 -0.01 0.04 0.27 -0.06 0.04 -0.00 0.02 0.02 0.10 -0.01 -0.07 -0.04 -0.05 -0.10 -0.05 0.07 -0.00 0.09 -0.03 0.06 -0.12 0.06 0.06 -0.02 0.02 0.02 -0.02 -0.03 -0.07 0.09 0.06 -0.01 -0.01 0.07 -0.09 -0.03 0.07 0.02 -0.04 -0.01 0.04 0.04 0.17 -0.05 -0.04 -0.01 0.05 -0.02 -0.24 -0.16 0.04 -0.01 -0.02 0.01 -0.01 0.02 0.04 0.01 -0.09 -0.08 0.01 0.05 0.03 -0.28 -0.36 0.03 -0.03 -0.04 0.16 -0.03 0.05 0.13 0.09 -0.08 0.12 0.03 -0.08 -0.00 -0.09 0.23 0.07 -0.08 0.27 -0.12 -0.01 -0.03 0.01 0.01 0.04 0.03 -0.14 0.26 -0.03 -0.03 0.06 -0.16 0.12 -0.03 -0.02 -0.01 0.00 -0.07 -0.01 0.05 0.02 -0.22 -0.23 -0.04 -0.02 0.02 0.14 0.05 -0.12 0.06 -0.07 0.25 -0.03 -0.00 -0.02 0.02 -0.00 0.12 -0.06 0.03 -0.03 -0.02 0.03 -0.04 0.02 -0.01 0.01 -0.09 0.04 -0.03 0.02 -0.06 0.02 0.04 -0.04 -0.33 0.16 -0.01 -0.03 -0.03 -0.18 -0.04 0.08 0.10 0.48 -0.21 -0.04 -0.15 0.21 0.02 0.23 -0.00 0.02 0.05 0.02 -0.04 0.05 -0.01 -0.03 0.00 0.00 0.12 0.05 -0.08 0.05 0.08 -0.06 -0.03 -0.01 -0.06 -0.06 -0.03 0.02 -0.03 0.05 0.02 -0.06 0.06 0.07 0.18 -0.17 -0.07 -0.00 0.02 0.07 0.02 -0.02 -0.01 -0.04 -0.28 0.19 0.11 0.29 -0.06 -0.03 0.01 0.01 -0.04 0.03 -0.00 0.07 0.04 -0.07 -0.04 -0.02 -0.04 -0.09 0.05 0.05 -0.06 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.07 -0.04 -0.03 -0.07 0.02 -0.03 0.01 0.01 -0.01 0.01 -0.03 0.01 0.04 -0.08 0.89 0.03 0.04 0.01 -0.25 -0.02 -0.09 0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.04 0.00 0.06 -0.00 -0.03 0.04 0.01 -0.00 -0.02 -0.00 0.01 -0.01 -0.00 -0.01 0.03 -0.01 -0.01 0.00 -0.00 0.00 -0.26 0.02 0.09 -0.03 -0.03 -0.02 0.00 -0.00 0.00 0.01 -0.02 0.02 -0.04 0.02 -0.08 0.01 0.00 -0.00 0.01 0.01 -0.00 0.04 0.02 0.02 -0.01 -0.00 -0.01 0.02 -0.01 -0.00 -0.02 -0.03 -0.02 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 0.03 0.00 -0.01 -0.14 0.05 0.02 -0.03 0.01 -0.14 0.02 -0.05 -0.01 0.00 0.02 -0.07 -0.03 -0.05 -0.29 0.01 0.04 -0.15 0.10 -0.02 0.05 0.03 0.02 -0.01 -0.01 -0.03 0.00 0.01 -0.03 0.02 0.40 0.13 0.03 0.31 0.17 0.07 -0.07 0.11 0.09 -0.13 0.06 0.03 0.00 0.03 -0.02 -0.02 -0.00 -0.06 0.03 -0.39 -0.04 -0.13 -0.10 0.13 -0.04 0.01 0.00 -0.04 0.02 -0.14 0.00 -0.04 0.05 0.01 -0.02 0.00 -0.00 -0.03 0.00 0.32 0.14 0.10 -0.09 0.05 0.05 0.00 0.02 -0.04 -0.21 -0.18 0.02 -0.03 0.00 -0.01 -0.02 0.04 -0.10 -0.05 -0.05 0.05 -0.04 0.03 0.06 0.27 -0.10 -0.08 0.01 0.05 -0.07 0.05 -0.05 -0.05 -0.08 -0.11 0.17 -0.02 -0.01 -0.11 0.17 0.04 -0.07 0.02 -0.03 0.05 0.03 0.17 -0.15 0.15 0.26 0.01 0.07 0.17 -0.05 0.09 -0.05 -0.13 0.05 0.00 0.03 -0.07 -0.01 -0.10 -0.16 -0.04 -0.16 -0.09 -0.28 0.17 0.08 -0.07 0.34 0.04 -0.03 -0.01 -0.00 -0.05 -0.00 0.04 0.00 -0.02 0.09 0.01 -0.03 -0.01 -0.03 0.03 0.01 0.04 -0.04 0.07 0.24 0.01 0.05 -0.00 -0.01 -0.08 -0.04 -0.21 -0.05 -0.19 0.27 -0.01 -0.04 0.02 0.01 -0.00 0.00 -0.00 -0.05 0.06 0.02 0.05 -0.05 0.05 -0.03 -0.03 -0.35 0.17 0.14 0.00 0.01 -0.02 -0.05 0.10 -0.06 -0.02 0.01 0.02 -0.01 -0.05 -0.00 0.02 0.05 -0.01 0.00 0.00 -0.07 0.17 -0.42 0.53 -0.19 0.14 -0.07 0.07 -0.02 0.17 0.17 -0.05 -0.20 -0.06 0.07 -0.01 -0.09 -0.17 0.03 0.16 0.01 -0.19 0.00 0.00 0.07 0.01 -0.03 0.06 -0.00 0.01 -0.00 0.01 0.02 -0.01 -0.06 0.04 0.03 0.03 0.00 -0.01 -0.01 -0.03 0.01 -0.02 0.03 -0.05 0.03 0.01 0.02 -0.01 0.00 0.01 -0.03 -0.01 -0.04 0.00 -0.00 0.05 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.08 0.04 -0.02 0.05 -0.06 0.08 -0.04 0.01 -0.43 0.27 0.23 -0.03 0.04 0.04 0.02 -0.06 0.00 0.08 -0.08 0.00 0.01 -0.10 -0.01 -0.02 -0.10 -0.01 0.07 0.04 -0.13 -0.12 0.30 -0.41 0.10 -0.02 0.05 0.04 0.03 0.01 -0.21 0.09 0.32 0.04 -0.06 0.00 0.08 0.18 -0.04 -0.18 -0.01 0.11 -0.02 -0.13 -0.05 -0.00 -0.04 -0.02 0.01 0.10 -0.03 -0.07 -0.01 -0.04 -0.06 0.08 0.03 -0.04 0.01 0.00 0.01 -0.02 -0.02 0.01 -0.03 0.02 0.01 0.11 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.03 0.02 -0.10 -0.02 0.00 0.02 -0.01 0.02 -0.00 -0.00 0.01 -0.03 0.06 0.03 0.03 -0.03 0.03 -0.02 -0.04 -0.20 0.07 0.05 0.05 0.03 -0.02 0.00 -0.04 0.05 -0.12 0.14 0.08 -0.03 -0.09 0.07 0.08 0.05 -0.02 -0.01 -0.02 -0.00 -0.23 0.39 -0.53 0.09 -0.17 0.03 -0.04 -0.18 -0.09 0.03 -0.08 -0.17 0.02 -0.03 0.01 -0.04 0.00 -0.11 -0.12 -0.04 0.11 0.01 0.17 0.06 0.09 0.19 0.17 -0.00 0.05 -0.02 -0.03 -0.00 -0.03 -0.04 0.00 0.01 0.07 0.02 -0.01 -0.03 -0.04 0.03 -0.00 -0.03 0.06 -0.04 -0.14 -0.01 0.01 -0.01 -0.02 -0.04 0.00 -0.17 0.00 0.17 0.14 -0.00 0.01 -0.01 0.01 0.00 0.00 -0.01 0.16 0.15 0.25 0.06 0.04 -0.09 -0.03 -0.21 -0.29 -0.28 -0.27 0.06 -0.03 0.02 -0.07 0.06 0.12 0.02 -0.03 0.01 0.01 0.30 -0.06 0.01 -0.08 -0.00 -0.19 -0.06 0.10 -0.23 0.01 -0.21 0.07 0.05 0.02 0.12 -0.07 0.09 -0.01 0.08 0.19 -0.00 0.01 -0.10 0.02 0.05 -0.01 -0.04 0.01 -0.00 -0.06 -0.10 -0.00 -0.02 -0.05 0.01 -0.11 -0.19 0.11 0.08 0.10 0.14 -0.17 -0.24 -0.01 0.01 0.01 0.01 0.01 0.03 0.01 -0.03 -0.04 0.01 0.04 0.12 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.01 -0.02 -0.08 0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 0.00 -0.02 0.02 -0.00 -0.02 -0.01 -0.02 0.04 0.04 0.06 0.08 -0.22 -0.16 0.01 0.04 0.05 -0.00 0.01 0.04 0.04 -0.17 -0.02 -0.03 -0.00 -0.02 0.35 0.02 0.27 -0.17 0.08 -0.06 0.02 -0.02 0.11 -0.35 0.18 0.55 0.09 -0.10 -0.02 0.07 0.20 -0.17 -0.22 -0.02 -0.01 0.02 0.05 0.06 -0.03 -0.00 0.03 -0.02 0.05 -0.01 -0.04 -0.02 -0.02 -0.00 -0.01 -0.00 0.01 0.03 0.01 -0.01 -0.00 -0.00 -0.01 0.01 -0.03 0.01 -0.04 0.02 0.04 -0.01 -0.05 -0.02 -0.02 -0.02 0.00 0.03 0.03 -0.01 -0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.02 0.01 0.01 0.01 0.00 0.00 -0.02 0.01 -0.04 -0.04 -0.03 -0.07 -0.11 0.04 -0.10 -0.05 -0.03 -0.01 -0.03 0.00 0.07 0.02 0.03 0.20 -0.00 -0.06 -0.03 0.03 0.11 0.06 0.03 -0.05 0.03 -0.02 0.01 0.01 0.04 -0.23 -0.20 -0.33 0.13 -0.19 0.26 0.04 0.09 0.01 -0.09 -0.00 0.04 -0.00 0.00 -0.00 -0.00 -0.02 -0.02 0.20 0.47 -0.24 -0.22 -0.25 -0.32 -0.01 -0.02 0.00 0.01 -0.02 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.01 0.01 0.00 0.01 0.03 0.01 0.01 -0.00 0.02 -0.02 -0.00 -0.02 -0.01 -0.01 0.02 -0.02 0.01 0.01 -0.02 -0.02 -0.01 -0.00 0.03 0.01 0.04 -0.02 -0.01 0.19 -0.07 -0.05 0.07 0.01 0.02 -0.11 0.36 0.26 -0.06 0.03 0.04 -0.00 -0.00 0.03 0.10 -0.11 -0.03 -0.02 -0.04 0.05 -0.37 -0.36 0.02 0.19 -0.01 0.03 -0.05 -0.00 -0.17 -0.16 0.16 0.37 0.01 0.01 0.04 -0.05 -0.09 -0.10 0.15 0.01 -0.10 -0.04 0.03 0.01 -0.10 0.00 0.01 0.10 0.19 -0.11 -0.07 -0.13 -0.14 0.01 0.01 0.00 0.07 -0.00 -0.01 -0.01 -0.01 -0.00 0.03 0.01 0.00 -0.02 0.00 -0.01 0.03 0.00 -0.05 -0.03 -0.01 0.03 -0.06 0.02 0.00 -0.01 -0.02 0.02 0.03 -0.01 -0.01 0.02 -0.02 0.01 -0.02 -0.02 -0.02 -0.00 0.02 0.01 -0.06 0.05 0.03 0.25 0.00 0.00 0.08 -0.27 -0.17 -0.31 0.06 -0.06 -0.03 0.05 0.06 0.17 0.00 -0.02 -0.12 -0.05 -0.03 0.25 0.27 -0.03 -0.09 0.08 -0.04 0.04 0.01 0.08 0.08 -0.04 -0.11 -0.02 0.00 -0.10 0.06 0.06 0.03 -0.03 0.01 0.20 -0.15 0.08 -0.03 -0.17 0.02 -0.06 -0.14 -0.25 0.14 0.09 0.16 0.19 -0.01 0.03 0.01 0.27 -0.06 -0.05 -0.03 -0.05 0.03 -0.02 -0.02 0.01 0.01 0.05 -0.01 -0.02 -0.01 -0.00 0.04 0.03 0.12 -0.25 0.03 -0.07 0.00 0.02 -0.02 -0.01 0.01 0.01 -0.01 -0.05 0.02 -0.01 0.03 -0.02 0.05 -0.01 -0.01 0.45 -0.18 -0.15 0.11 -0.15 -0.06 0.01 -0.04 -0.07 0.02 0.02 -0.01 0.03 0.62 -0.10 -0.03 0.01 -0.01 -0.45 -0.18 0.03 0.06 0.07 -0.01 -0.05 -0.01 -0.02 -0.03 0.14 -0.01 0.05 0.01 0.00 -0.01 0.02 -0.04 0.00 0.02 0.02 -0.03 -0.00 0.01 0.02 -0.02 0.01 0.02 -0.01 0.01 -0.02 -0.06 0.03 0.01 0.05 0.06 -0.05 0.05 0.02 -0.03 0.04 -0.00 0.02 -0.04 0.00 -0.00 -0.00 0.00 0.02 -0.02 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.01 -0.01 0.04 -0.01 -0.00 0.06 0.02 0.00 -0.03 -0.06 -0.00 -0.06 0.05 0.01 -0.37 0.16 0.11 0.09 -0.04 0.04 -0.01 0.03 -0.01 0.02 0.03 0.00 0.02 0.37 0.07 -0.01 -0.13 -0.01 -0.32 -0.03 -0.19 -0.06 0.05 -0.10 -0.05 -0.05 0.00 0.05 -0.07 0.12 0.25 0.14 0.15 -0.17 0.22 -0.01 -0.06 -0.16 0.04 0.17 0.00 0.01 -0.04 -0.01 -0.02 0.00 0.03 -0.00 0.17 0.21 -0.14 0.13 -0.18 -0.26 0.03 -0.01 -0.01 -0.01 0.02 -0.00 0.00 -0.03 0.00 0.01 -0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.02 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.03 -0.01 0.02 0.03 -0.01 -0.02 -0.01 -0.02 0.06 0.01 0.02 -0.02 -0.05 0.27 -0.17 -0.10 -0.02 0.10 0.08 0.02 -0.14 -0.20 -0.01 -0.02 0.02 -0.01 -0.30 0.02 0.00 -0.13 -0.00 0.23 0.01 0.14 0.18 0.22 -0.05 -0.15 -0.00 -0.02 0.01 0.08 0.10 0.37 0.15 0.12 -0.23 0.28 -0.05 -0.04 -0.13 0.05 0.10 -0.00 0.07 0.02 -0.01 -0.03 0.00 0.03 -0.01 0.14 0.17 -0.12 0.13 -0.15 -0.22 -0.02 -0.02 0.05 0.01 0.00 0.01 -0.00 0.02 -0.01 -0.02 -0.01 0.01 0.01 -0.00 0.01 -0.01 -0.01 -0.02 0.01 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 0.03 0.07 0.17 0.01 0.08 -0.21 -0.01 -0.20 0.01 0.17 0.11 0.21 -0.12 -0.46 -0.19 -0.44 0.00 -0.05 -0.04 0.01 0.09 0.08 0.02 0.02 -0.01 -0.00 0.01 -0.02 0.01 0.03 0.00 0.03 -0.07 0.24 -0.08 -0.06 -0.04 0.00 0.02 -0.01 0.11 -0.24 0.12 -0.12 -0.05 -0.02 0.08 -0.10 -0.02 -0.00 0.01 0.01 -0.01 -0.00 -0.03 -0.06 -0.00 0.01 0.01 -0.02 0.00 -0.08 -0.13 0.08 -0.08 0.13 0.16 -0.04 -0.18 -0.03 -0.01 -0.01 0.01 -0.00 0.03 -0.00 0.04 0.02 -0.01 -0.01 0.03 -0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.01 0.03 -0.02 0.06 -0.06 0.14 0.15 0.04 -0.14 -0.10 0.11 -0.07 -0.13 -0.08 -0.11 0.02 -0.00 0.32 -0.03 -0.09 -0.12 -0.08 0.25 -0.05 0.00 0.00 0.00 0.01 0.07 0.01 0.05 0.16 -0.01 -0.04 -0.09 0.14 -0.17 -0.07 -0.11 -0.24 -0.05 -0.03 0.08 -0.05 0.30 -0.34 -0.11 -0.04 0.19 -0.23 0.05 0.03 0.09 -0.07 -0.06 -0.00 -0.03 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.10 -0.17 0.09 0.18 0.09 0.05 0.06 -0.04 0.26 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.04 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 -0.09 0.03 0.05 -0.20 -0.00 -0.11 0.02 0.16 0.13 0.07 -0.10 -0.03 -0.44 0.24 0.24 0.12 -0.05 0.06 0.06 -0.15 0.02 0.01 0.06 -0.04 0.01 0.38 0.07 -0.07 -0.08 0.02 -0.29 -0.01 -0.16 0.13 0.06 0.04 -0.03 0.07 -0.02 0.05 -0.20 0.06 0.14 0.01 -0.05 -0.04 0.05 -0.08 0.05 0.12 0.03 -0.16 -0.01 0.07 -0.08 0.02 0.02 0.03 -0.00 -0.00 0.01 -0.03 0.01 -0.01 -0.00 0.02 0.25 -0.09 -0.05 0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.01 -0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.01 0.01 0.01 0.00 0.02 0.04 -0.00 -0.00 -0.02 0.02 -0.01 -0.02 -0.00 -0.02 -0.04 0.00 0.04 0.07 0.01 0.08 0.09 -0.19 0.20 0.01 0.04 -0.05 0.00 0.01 0.04 -0.08 -0.08 0.03 -0.02 -0.02 0.02 0.10 -0.10 0.19 0.51 0.11 0.06 -0.09 -0.13 -0.47 0.18 -0.00 -0.08 -0.07 0.07 -0.07 0.11 0.27 0.04 -0.31 0.00 -0.01 -0.05 0.03 0.07 0.04 -0.07 -0.01 0.04 0.02 -0.03 0.17 -0.04 -0.11 -0.02 -0.01 0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.02 -0.02 -0.01 -0.00 0.01 -0.01 -0.01 0.01 0.02 -0.01 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.01 -0.01 -0.11 0.04 0.05 -0.12 -0.14 -0.27 0.02 -0.18 -0.16 0.05 -0.01 0.08 0.00 0.04 -0.00 0.21 0.22 -0.07 -0.02 -0.05 0.10 0.23 0.14 0.10 0.35 -0.09 0.10 -0.06 -0.03 -0.30 -0.14 0.04 0.15 0.01 -0.01 0.10 -0.14 -0.36 -0.05 0.38 -0.00 0.05 -0.02 -0.03 -0.07 -0.07 0.09 -0.00 -0.05 -0.03 0.03 -0.05 0.03 0.06 0.01 -0.01 0.02 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.04 -0.00 0.01 -0.00 0.01 0.00 0.01 -0.00 -0.01 -0.01 0.02 -0.00 0.01 -0.01 -0.00 0.01 0.00 -0.01 0.01 -0.00 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 -0.01 -0.00 -0.01 0.05 -0.03 0.02 0.19 0.23 0.43 -0.03 0.00 -0.16 -0.01 0.02 -0.05 0.00 0.02 0.00 -0.28 -0.42 0.08 -0.02 0.06 -0.17 0.09 0.05 0.04 0.14 -0.08 0.05 -0.02 -0.01 -0.10 -0.11 -0.06 -0.13 0.14 -0.12 -0.03 -0.09 -0.20 0.10 0.20 -0.01 0.03 -0.06 -0.03 -0.05 0.07 0.06 0.01 0.00 0.06 -0.01 -0.37 0.02 0.14 -0.01 -0.01 0.03 0.00 0.00 -0.02 -0.00 -0.01 -0.01 -0.02 -0.00 0.01 0.00 0.00 0.00 0.01 0.04 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.02 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 0.02 -0.00 -0.01 0.07 -0.08 -0.01 0.08 -0.18 0.18 0.03 0.10 -0.08 -0.00 -0.01 0.02 -0.05 0.02 0.03 0.02 -0.04 0.09 -0.04 0.16 -0.18 -0.09 0.53 -0.20 0.04 -0.20 -0.04 -0.02 0.03 0.05 0.00 0.00 0.01 -0.05 -0.12 0.12 0.17 0.07 -0.41 -0.05 0.09 0.28 -0.03 -0.27 -0.02 -0.01 0.03 -0.00 -0.18 0.01 0.07 0.01 0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.01 -0.02 0.01 0.01 -0.01 0.01 -0.01 0.03 0.03 0.01 -0.01 0.01 0.04 -0.01 -0.02 0.01 0.11 0.14 -0.01 -0.01 -0.07 -0.02 -0.01 -0.04 0.00 -0.01 -0.01 -0.13 -0.01 0.05 -0.01 0.09 -0.20 0.02 0.08 -0.05 -0.00 0.10 -0.03 -0.03 0.05 -0.07 -0.29 -0.09 -0.05 0.15 -0.16 0.03 -0.06 -0.13 0.02 0.18 0.02 -0.15 0.03 0.02 0.06 -0.00 -0.06 0.00 0.01 -0.13 0.03 0.73 -0.02 -0.28 -0.02 0.00 -0.05 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.01 0.01 0.00 -0.00 0.00 0.02 0.01 0.01 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.04 0.02 0.01 0.00 -0.00 -0.01 -0.02 0.00 0.00 0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 0.01 -0.01 0.11 -0.13 -0.03 -0.12 0.21 -0.29 -0.10 0.05 -0.26 -0.00 -0.03 0.04 -0.24 0.28 0.13 0.03 -0.08 0.19 0.01 -0.03 0.04 0.08 -0.01 0.02 0.06 -0.19 0.00 -0.07 0.07 0.19 0.03 -0.03 -0.08 -0.04 -0.01 0.51 -0.10 -0.02 0.09 -0.16 -0.01 -0.02 0.36 0.02 0.00 0.01 0.00 -0.01 0.06 -0.01 -0.04 0.01 0.01 0.01 0.01 -0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.01 0.00 0.01 -0.01 -0.02 0.00 -0.01 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.02 0.01 0.00 -0.00 0.03 -0.02 -0.01 0.02 0.03 0.05 0.24 -0.40 0.65 -0.05 -0.04 -0.06 0.00 -0.00 -0.00 -0.10 0.05 0.05 0.01 -0.03 0.07 -0.02 -0.05 0.03 -0.09 -0.16 0.03 0.04 0.02 0.20 -0.10 0.01 0.06 0.06 -0.06 -0.04 -0.08 -0.17 0.19 0.09 -0.03 0.18 -0.04 -0.06 -0.16 0.17 0.17 0.01 -0.00 -0.02 0.01 0.08 -0.00 -0.03 0.01 0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.03 -0.04 -0.00 0.00 -0.01 0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.01 0.03 0.00 -0.08 0.00 -0.00 0.03 -0.07 -0.06 0.03 0.05 -0.01 -0.03 0.01 -0.01 0.17 -0.08 0.07 -0.04 0.06 -0.09 0.14 0.14 0.10 0.00 0.01 0.06 0.05 -0.38 -0.05 0.03 -0.21 0.47 0.01 -0.01 0.01 0.06 -0.00 0.02 0.11 -0.31 0.09 -0.06 -0.10 -0.19 0.06 -0.06 0.04 0.02 0.00 -0.32 0.06 -0.01 0.07 -0.19 -0.02 -0.04 -0.14 0.05 0.00 0.01 -0.05 0.01 0.28 -0.01 -0.11 0.03 0.02 0.06 -0.01 0.02 -0.00 -0.00 0.01 -0.03 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 0.02 0.02 -0.01 0.00 0.01 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.01 0.00 0.01 -0.09 0.00 -0.01 0.03 -0.06 -0.05 0.04 0.10 -0.04 -0.08 0.02 0.22 -0.07 0.12 0.05 0.01 -0.03 -0.03 -0.13 -0.17 -0.03 0.00 0.04 -0.02 -0.08 0.13 0.04 -0.03 0.02 -0.07 0.01 0.05 -0.02 0.01 -0.26 0.08 -0.19 0.52 -0.15 0.01 0.02 0.05 0.00 -0.00 -0.05 0.02 0.06 0.13 -0.01 0.06 -0.44 0.34 0.05 0.09 -0.03 -0.18 0.01 0.01 -0.00 -0.00 0.03 -0.01 -0.01 0.03 -0.06 0.10 0.01 -0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.02 0.02 0.01 -0.00 -0.00 0.00 -0.01 0.02 -0.01 0.05 0.00 0.01 -0.01 0.02 0.02 -0.03 -0.06 0.03 -0.25 0.11 -0.06 0.18 -0.11 0.04 0.02 -0.04 0.00 -0.04 -0.01 -0.02 0.00 0.01 0.06 -0.07 -0.18 0.02 0.05 -0.28 0.62 0.02 0.04 -0.01 -0.06 -0.25 0.07 -0.11 0.37 -0.03 -0.01 -0.02 -0.04 0.04 -0.04 -0.05 0.01 0.03 0.07 0.01 0.04 -0.29 0.14 0.01 0.01 0.01 -0.08 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 0.02 -0.07 -0.00 0.02 -0.00 -0.01 0.01 -0.03 -0.00 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.02 -0.03 0.01 0.01 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.03 -0.01 -0.11 0.07 0.14 0.01 0.02 0.02 -0.03 0.09 0.01 -0.03 -0.08 0.02 0.00 0.03 0.01 0.01 -0.08 -0.01 0.00 -0.09 0.18 -0.07 -0.07 -0.02 -0.14 0.50 -0.19 -0.17 0.34 -0.25 -0.03 -0.01 -0.01 0.03 -0.03 -0.01 -0.04 -0.09 0.04 0.00 -0.08 0.55 0.18 -0.00 0.06 0.03 0.10 -0.02 0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 -0.02 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.03 0.03 0.00 0.00 -0.00 0.00 0.02 -0.02 -0.01 -0.02 -0.01 -0.00 -0.00 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 0.01 0.02 -0.01 0.06 0.01 0.08 -0.09 -0.06 -0.14 0.00 0.00 0.01 0.08 0.08 0.17 -0.00 -0.02 -0.01 0.49 -0.44 -0.23 0.00 0.04 -0.08 -0.01 -0.01 0.00 0.00 -0.03 0.01 0.01 -0.01 0.02 -0.07 -0.03 -0.07 0.04 -0.05 0.04 -0.03 -0.00 0.61 -0.11 0.01 -0.11 -0.04 0.00 -0.02 0.06 -0.01 -0.02 -0.01 -0.02 0.01 0.04 0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.02 -0.01 -0.02 -0.02 0.01 -0.02 -0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.02 0.06 0.05 0.12 0.01 -0.00 0.02 -0.03 -0.01 -0.08 0.00 0.02 -0.01 -0.06 -0.05 0.02 -0.00 -0.02 0.04 -0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.01 0.04 -0.01 -0.10 -0.03 -0.01 -0.32 0.28 0.84 0.01 0.03 0.02 -0.06 0.01 -0.03 -0.03 -0.01 -0.03 0.12 0.02 0.00 -0.12 -0.09 0.07 0.05 0.07 0.07 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 -0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.03 0.03 0.09 0.04 -0.01 -0.00 -0.00 0.01 -0.02 -0.02 -0.02 -0.05 0.02 -0.14 -0.05 -0.34 -0.37 0.48 0.16 -0.02 0.03 -0.05 -0.11 -0.32 0.12 0.02 0.16 -0.05 0.09 0.03 -0.04 -0.08 -0.11 0.15 0.01 -0.01 0.01 0.07 0.07 -0.00 0.06 -0.24 0.02 -0.03 0.00 0.02 -0.00 -0.00 0.03 -0.02 -0.01 0.20 -0.03 -0.01 0.06 0.32 0.05 0.06 -0.09 -0.04 -0.02 -0.01 -0.02 0.01 0.03 0.00 -0.01 0.02 0.03 0.01 0.01 -0.02 -0.00 0.01 -0.02 -0.01 0.00 -0.00 0.00 -0.02 0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.04 -0.01 0.02 0.15 -0.13 -0.00 0.01 -0.01 0.04 0.07 0.11 0.03 -0.00 -0.05 0.01 -0.10 0.01 0.04 0.02 0.03 -0.03 0.01 -0.04 0.05 0.05 -0.26 0.09 0.05 -0.07 0.12 -0.04 -0.00 0.01 -0.01 0.01 0.08 -0.05 -0.09 0.12 -0.00 -0.04 0.38 0.22 0.17 0.48 -0.32 -0.47 -0.02 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.03 0.00 0.00 -0.01 0.01 0.03 -0.04 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.05 -0.16 -0.13 0.03 0.01 0.01 -0.01 0.05 0.04 0.02 0.06 -0.01 0.25 0.09 0.53 -0.22 0.30 0.11 0.02 -0.03 0.02 -0.10 -0.24 0.04 0.01 0.14 0.01 -0.04 0.09 0.03 -0.03 -0.19 0.34 0.02 0.02 0.01 0.05 -0.02 0.02 0.12 -0.34 0.13 0.04 0.02 0.02 0.01 -0.00 -0.05 0.00 -0.00 -0.03 -0.00 0.01 -0.08 0.11 0.01 -0.05 -0.10 0.01 0.00 0.01 0.04 -0.01 -0.04 -0.00 0.01 -0.02 -0.01 -0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 -0.00 0.00 -0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 0.53 -0.19 -0.21 -0.17 0.01 -0.00 -0.06 0.09 0.07 -0.05 -0.02 0.03 -0.09 -0.09 -0.34 0.11 -0.20 -0.10 0.05 -0.03 0.10 -0.20 -0.15 -0.16 -0.01 -0.12 0.02 0.10 -0.19 -0.06 0.01 0.00 0.02 -0.10 -0.07 -0.01 0.06 0.11 -0.02 -0.03 0.03 -0.02 -0.01 -0.02 -0.05 0.04 -0.05 -0.09 -0.01 -0.02 -0.13 0.07 -0.00 0.07 0.24 0.02 0.04 0.27 0.05 0.01 0.02 0.03 -0.02 0.05 -0.03 -0.03 -0.02 0.03 0.06 -0.01 0.03 0.02 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 0.01 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 -0.07 0.02 0.02 0.02 -0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.00 0.05 -0.00 0.03 0.11 -0.22 -0.12 -0.00 -0.01 -0.02 -0.37 -0.34 -0.33 -0.01 -0.04 0.01 0.16 -0.23 -0.08 0.02 0.05 -0.09 0.03 0.02 0.01 0.06 -0.01 0.02 0.06 -0.21 0.05 0.00 -0.02 -0.05 0.01 -0.01 -0.01 0.00 -0.01 -0.23 0.07 0.00 0.02 0.39 0.06 0.11 0.42 -0.04 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.04 0.03 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.02 0.01 -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 0.23 -0.19 0.60 -0.07 0.01 -0.04 -0.01 -0.01 -0.05 0.02 0.08 -0.06 0.22 0.18 0.40 -0.06 0.09 0.02 0.03 -0.07 0.08 -0.06 -0.07 -0.07 0.01 0.01 0.02 -0.04 0.03 0.02 -0.00 -0.09 0.25 0.05 0.02 0.01 0.04 -0.07 0.03 0.08 -0.11 0.05 0.06 0.03 0.02 -0.03 0.02 0.02 -0.01 -0.03 -0.08 -0.01 0.01 -0.03 -0.05 0.02 -0.03 0.01 -0.02 -0.01 -0.02 0.04 -0.00 -0.17 0.00 0.08 -0.09 0.04 -0.27 0.00 -0.01 0.01 0.01 -0.01 -0.02 -0.00 0.00 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.04 0.33 -0.31 -0.05 -0.00 0.00 -0.01 0.00 -0.25 0.32 -0.01 -0.07 0.02 -0.23 0.03 0.08 0.03 0.05 -0.08 -0.00 0.00 -0.01 0.02 0.12 -0.03 0.04 -0.17 0.01 -0.01 0.00 0.01 -0.01 0.01 0.05 0.01 0.02 0.20 -0.05 0.01 -0.12 0.39 -0.08 -0.27 -0.37 0.27 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.02 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.13 0.26 -0.04 -0.02 -0.02 0.00 -0.01 -0.03 -0.00 -0.03 -0.06 0.01 0.37 0.13 0.85 0.03 -0.03 0.00 -0.02 0.02 -0.04 0.03 0.02 0.05 -0.00 0.01 0.01 0.02 -0.02 -0.01 0.01 -0.01 0.02 -0.02 -0.02 -0.00 -0.00 0.03 -0.01 0.01 -0.04 0.01 -0.04 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.02 0.06 0.01 -0.01 0.03 0.06 0.00 0.02 0.01 0.03 -0.00 -0.00 -0.03 0.01 0.05 -0.01 -0.03 -0.05 -0.07 -0.04 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 -0.00 0.06 0.07 -0.00 -0.00 0.00 0.34 0.43 0.29 0.00 0.02 0.01 -0.03 0.11 0.02 0.01 -0.01 0.02 0.02 0.01 0.00 0.04 -0.03 0.02 0.03 -0.07 0.04 0.02 0.01 0.01 -0.00 0.00 -0.01 0.02 0.03 -0.08 0.03 0.01 -0.07 0.45 0.07 0.25 0.44 0.32 -0.00 -0.00 0.01 -0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.06 -0.04 -0.03 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 -0.02 -0.00 -0.03 -0.19 0.49 0.43 0.00 -0.02 0.01 -0.00 -0.06 -0.03 -0.03 -0.02 0.01 -0.08 -0.02 0.00 0.46 0.34 0.06 0.08 0.03 -0.00 0.00 0.05 0.08 0.08 0.03 0.02 0.03 -0.06 0.06 0.07 0.25 0.07 0.24 -0.02 0.03 -0.02 0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.09 0.03 -0.04 -0.05 -0.08 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.05 -0.03 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 -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 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.02 -0.05 0.12 0.10 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.01 -0.02 0.01 0.01 0.00 -0.00 0.11 0.08 0.01 0.02 0.01 -0.00 0.00 0.01 0.02 -0.31 -0.13 -0.09 -0.19 0.30 -0.23 -0.01 -0.03 0.00 -0.04 0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.01 -0.00 0.01 0.51 -0.17 0.25 0.31 0.44 -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 0.03 -0.01 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.05 -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 0.01 -0.01 -0.03 0.16 -0.01 0.19 -0.03 0.08 0.07 -0.04 0.02 -0.02 0.02 0.52 0.22 0.20 0.15 -0.09 0.68 0.17 -0.00 0.07 0.05 0.01 -0.07 -0.03 -0.00 -0.01 -0.03 -0.07 0.07 0.03 0.02 0.04 -0.07 0.03 0.00 0.01 0.00 0.00 -0.00 0.01 0.02 -0.01 -0.06 -0.02 -0.05 0.00 -0.00 0.03 -0.01 0.03 0.02 0.03 -0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.04 -0.04 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.04 0.07 -0.19 -0.12 0.01 -0.05 0.03 -0.00 -0.01 -0.01 -0.04 -0.02 0.02 -0.01 -0.00 -0.00 -0.15 -0.10 -0.02 -0.08 -0.04 0.00 -0.01 -0.04 -0.08 0.21 0.08 0.05 0.11 -0.20 0.16 0.15 0.51 0.12 0.54 -0.04 0.10 -0.04 0.02 0.05 -0.01 0.01 -0.03 -0.01 0.22 -0.07 0.14 0.15 0.21 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 -0.02 0.01 -0.01 -0.04 -0.03 -0.02 0.00 0.00 -0.00 -0.01 -0.02 -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 -0.01 -0.01 -0.20 -0.02 -0.25 0.03 -0.07 -0.04 0.04 -0.04 0.04 0.01 0.18 0.06 -0.22 -0.17 0.10 0.21 0.05 -0.00 -0.05 -0.03 -0.01 -0.08 -0.05 0.00 -0.01 -0.03 -0.08 -0.34 -0.14 -0.10 -0.24 0.38 -0.22 0.08 0.25 0.07 0.26 -0.02 0.04 -0.03 0.02 0.06 0.01 0.03 -0.02 0.01 -0.22 0.07 -0.17 -0.16 -0.21 -0.00 0.00 0.00 0.03 0.01 0.01 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.03 -0.01 0.02 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 0.01 0.02 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 0.35 0.03 0.42 0.01 -0.03 0.00 -0.05 0.00 0.03 -0.01 -0.18 -0.05 0.39 0.30 -0.17 -0.21 -0.06 0.01 -0.02 -0.01 -0.01 -0.18 -0.07 -0.00 -0.01 -0.11 -0.18 -0.18 -0.07 -0.04 -0.13 0.21 -0.17 0.06 0.17 0.05 0.18 -0.01 0.04 0.03 -0.02 -0.08 0.01 -0.10 0.00 0.01 -0.09 0.03 -0.08 -0.07 -0.09 0.00 0.00 -0.00 -0.04 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 -0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.10 0.01 0.12 0.03 -0.10 -0.12 -0.04 -0.00 -0.04 0.00 0.03 0.02 0.12 0.09 -0.06 0.06 0.01 0.01 -0.07 -0.06 -0.00 0.58 0.27 0.00 0.04 0.31 0.58 -0.07 -0.03 -0.02 -0.06 0.08 -0.06 0.04 0.12 0.04 0.13 -0.01 0.02 -0.03 -0.01 0.01 -0.04 0.04 -0.00 0.00 -0.03 0.01 -0.03 -0.02 -0.03 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.04 -0.03 -0.03 0.01 -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 0.14 -0.05 0.06 -0.00 0.01 0.01 0.00 -0.50 0.31 0.00 0.00 0.01 0.02 0.06 -0.01 0.02 0.01 -0.00 0.01 0.01 0.00 -0.02 -0.08 0.02 -0.01 0.06 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.02 -0.05 -0.02 -0.07 0.01 -0.06 -0.40 0.19 0.53 0.10 0.32 -0.06 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.05 0.04 0.03 -0.00 0.01 0.01 -0.13 0.21 -0.53 -0.00 -0.00 -0.00 0.11 -0.01 -0.04 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.05 -0.06 0.01 0.00 -0.02 -0.05 -0.01 -0.00 -0.00 -0.01 0.01 -0.01 0.02 0.04 0.09 -0.01 0.00 -0.07 0.09 0.06 0.29 -0.43 0.57 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 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 0.02 -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 0.07 0.03 -0.01 -0.01 -0.01 -0.00 0.77 -0.38 -0.43 0.00 0.00 0.00 0.09 0.00 0.02 0.00 0.02 0.01 -0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.02 -0.02 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.03 -0.00 -0.01 -0.00 -0.01 0.00 0.05 -0.13 0.01 -0.01 -0.00 -0.20 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.06 0.04 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 0.00 -0.01 0.01 -0.00 0.01 0.08 -0.07 -0.03 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 0.01 -0.03 -0.03 -0.04 -0.02 0.01 0.00 -0.00 0.00 0.01 0.01 0.01 0.05 -0.01 0.02 0.02 0.05 0.02 0.00 -0.52 0.19 -0.01 -0.02 0.81 -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 -0.01 0.04 -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 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.21 -0.11 -0.10 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.02 0.02 0.04 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.00 0.01 0.01 0.01 0.01 -0.02 0.75 -0.27 -0.01 -0.02 0.53 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -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 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.15 -0.16 0.15 -0.02 -0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.05 -0.00 0.10 0.02 -0.07 -0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.08 0.03 0.73 0.57 0.10 0.09 -0.03 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.02 0.01 0.02 -0.01 0.10 -0.05 -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 -0.05 -0.03 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.51 0.55 -0.51 -0.02 -0.01 0.00 -0.06 0.03 0.01 0.04 0.00 -0.01 0.03 -0.02 0.09 -0.06 0.24 0.11 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.07 -0.02 0.02 0.00 -0.02 0.01 0.20 0.16 0.03 0.04 -0.01 0.01 -0.00 -0.02 -0.00 -0.00 0.04 -0.01 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.03 -0.03 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.16 -0.17 0.16 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.10 -0.02 -0.02 -0.07 0.02 -0.16 -0.21 0.75 0.35 -0.00 0.00 0.00 0.02 -0.01 -0.03 -0.35 -0.10 0.09 -0.00 0.00 -0.00 0.01 0.01 0.00 0.07 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.03 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.01 0.01 0.00 0.01 -0.05 -0.02 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 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.01 -0.01 -0.02 0.02 -0.41 -0.17 0.04 0.02 -0.01 -0.00 0.04 -0.01 -0.01 -0.09 0.02 -0.21 -0.07 0.25 0.12 0.04 -0.04 -0.04 -0.03 0.01 0.06 0.74 0.22 -0.19 -0.00 -0.00 -0.00 0.02 0.02 0.00 0.09 -0.03 0.01 -0.00 -0.08 -0.01 0.00 -0.05 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.03 0.02 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.02 -0.01 0.02 0.01 -0.00 -0.05 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.05 -0.05 0.04 -0.12 -0.05 0.01 -0.04 0.01 0.01 0.02 -0.01 -0.00 0.27 -0.04 0.61 -0.05 0.18 0.08 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 0.09 0.03 -0.02 -0.00 0.00 0.00 -0.02 -0.02 -0.00 -0.60 0.22 -0.05 0.01 -0.22 -0.03 -0.00 -0.00 0.00 0.01 0.00 0.07 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.04 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 -0.01 -0.01 0.01 0.74 0.31 -0.07 0.00 -0.00 -0.00 0.03 -0.00 -0.00 0.03 -0.00 0.07 -0.05 0.18 0.08 -0.08 0.07 0.08 -0.06 0.08 0.23 0.38 0.11 -0.10 0.00 -0.01 0.00 0.03 0.02 0.00 -0.03 0.01 -0.00 0.01 0.21 0.03 0.00 -0.03 0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 -0.08 0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.00 -0.04 -0.02 -0.00 -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 0.01 -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 -0.04 -0.04 0.02 -0.13 -0.06 0.01 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.25 -0.04 0.57 -0.02 0.07 0.03 0.01 -0.01 -0.01 0.02 -0.04 -0.10 0.05 0.02 -0.01 0.01 -0.01 0.01 -0.12 -0.10 -0.02 0.56 -0.21 0.04 -0.00 0.41 0.06 -0.00 0.02 -0.00 -0.00 -0.00 -0.04 0.00 -0.00 0.00 -0.01 0.03 -0.02 0.00 -0.00 0.00 -0.01 0.01 -0.04 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 0.00 -0.03 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 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 0.07 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 -0.00 0.02 -0.00 0.04 -0.01 0.03 0.01 -0.01 0.01 0.01 -0.06 0.10 0.28 0.02 0.00 -0.01 -0.00 0.02 -0.01 -0.10 -0.08 -0.01 0.13 -0.04 0.01 -0.01 -0.28 -0.05 0.00 -0.02 0.00 0.00 0.00 0.01 0.07 0.02 0.14 -0.14 0.72 -0.47 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 -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 0.01 -0.00 0.02 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.07 0.01 -0.16 -0.01 0.03 0.02 -0.00 0.00 0.00 0.09 -0.16 -0.45 0.09 0.03 -0.01 -0.01 0.02 -0.01 0.02 0.02 0.00 -0.35 0.11 -0.03 0.02 0.61 0.10 0.00 0.03 -0.01 -0.00 0.00 -0.02 0.04 0.01 0.07 -0.07 0.36 -0.23 -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 0.03 -0.00 -0.00 0.00 0.02 -0.05 -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 -0.01 0.00 0.00 0.00 -0.00 -0.27 -0.11 0.03 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.02 0.00 -0.04 0.01 -0.02 -0.01 0.02 -0.00 -0.01 -0.14 0.26 0.71 -0.13 -0.05 0.02 -0.00 0.00 -0.00 0.02 0.02 0.00 -0.19 0.06 -0.02 0.01 0.50 0.08 -0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.00 0.02 -0.01 -0.05 -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 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.29 0.89 -0.32 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.08 0.00 0.01 0.00 -0.00 0.00 0.01 -0.02 -0.01 0.02 -0.02 -0.02 -0.00 0.00 0.01 -0.03 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.00 0.00 -0.02 -0.06 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 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 -0.21 0.88 -0.42 0.07 0.02 0.02 0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.06 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 -0.00 -0.12 -0.07 -0.01 -0.00 -0.00 0.00 -0.07 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.53 0.56 0.61 0.00 -0.01 -0.02 -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 -0.02 -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 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.04 -0.03 -0.04 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.07 -0.03 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.98 -0.04 -0.09 0.00 -0.00 0.00 -0.00 -0.10 -0.05 -0.03 0.03 0.04 -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 -0.03 -0.02 -0.06 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.03 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.07 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.02 0.02 0.03 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.03 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 0.44 0.25 0.84 0.01 -0.15 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 -0.03 -0.01 -0.06 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 3709.48275 3882.59895 4452.64266 0.91584 -0.40132 -0.01367 0.40052 0.91539 -0.04055 0.02878 0.03166 0.99908 asymmetric 1 0.02335 0.02231 0.01945 0.48652 0.46483 0.40532 637152.1 34.23 56.70 82.01 96.04 109.30 111.02 127.94 141.21 152.39 166.30 190.15 216.57 232.97 239.85 248.84 268.89 278.53 287.61 299.75 319.12 360.72 366.90 414.66 449.24 465.80 483.78 491.19 518.57 519.75 548.53 577.93 581.55 616.73 658.65 686.68 704.18 722.64 763.85 797.73 865.49 912.24 942.55 978.69 1015.95 1037.26 1046.90 1093.55 1116.33 1152.73 1202.75 1276.33 1302.50 1344.83 1405.92 1447.42 1469.72 1520.69 1568.39 1685.62 2049.69 2350.73 2363.33 2374.23 2396.06 2416.54 2452.23 2471.22 2616.59 2689.12 3217.70 3831.74 4155.03 4859.67 4908.42 5067.94 5125.67 5133.21 5151.33 5182.00 5238.35 5249.35 5297.36 5559.32 5569.68 5581.37 5587.62 5593.67 0.242678 0.267082 0.268026 0.189877 -1012.753029 -1012.728626 -1012.727682 -1012.805831 167.596 85.025 164.479 0.000 0.000 0.000 0.889 2.981 42.202 0.889 2.981 32.528 165.819 79.064 89.749 1 0.593 1.985 6.290 2 0.594 1.981 5.289 3 0.596 1.975 4.559 4 0.598 1.970 4.247 5 0.599 1.965 3.992 6 0.599 1.964 3.962 7 0.602 1.957 3.684 8 0.604 1.950 3.491 9 0.605 1.945 3.342 10 0.608 1.936 3.173 11 0.612 1.921 2.914 12 0.618 1.902 2.666 13 0.622 1.889 2.527 14 0.624 1.883 2.472 15 0.626 1.876 2.403 16 0.632 1.858 2.259 17 0.635 1.849 2.193 18 0.638 1.840 2.134 19 0.642 1.828 2.058 20 0.648 1.808 1.944 21 0.663 1.762 1.726 22 0.665 1.754 1.696 23 0.685 1.696 1.484 24 0.701 1.650 1.350 25 0.708 1.628 1.291 26 0.717 1.603 1.230 27 0.721 1.593 1.206 28 0.735 1.554 1.120 29 0.735 1.552 1.117 30 0.751 1.510 1.034 31 0.767 1.466 0.956 32 0.769 1.461 0.947 33 0.790 1.408 0.863 34 0.816 1.344 0.773 35 0.834 1.300 0.717 36 0.845 1.273 0.685 37 0.858 1.245 0.653 38 0.886 1.182 0.585 39 0.910 1.130 0.535 40 0.960 1.029 0.447 0.460103e-87 -87.337145 -201.101209 0.193674e+25 24.287072 55.923049 0.492461e+10 9.692372 22.317510 0.100000e+01 0.000000 0.000000 0.137192e+09 8.137328 18.736889 0.286664e+07 6.457372 14.868650 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8048 -1.1320 -3.0415 3.7135 -79.5197 -76.9512 -75.8582 -10.0200 -4.0081 -5.6615 -2.0767 0.4918 1.5848 -10.0200 -4.0081 -5.6615 -29.3629 -5.9421 -44.4196 -3.1206 -16.0098 -23.6554 -35.2240 -18.2510 -23.7957 29.2939 -1444.3186 -1253.7433 -1058.8375 -57.9692 -31.0193 -67.9806 -122.4311 15.2515 -7.2605 -475.5857 -314.0419 -350.9956 60.1835 -38.4464 -55.4489 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9957077 2.042E-9 1.522E-5 0.2426784 0.2670818 -1012.7286259 -1012.7276818 -1012.805831 2.6912371,-5.0317415,2.3405044,7.3308645,-2.3230075,2.4269053 C01 [X(B1F3H18O9)] 0.2975584 -1.4023284 -0.2818076 1.7267991 0.0711937 -0.0784068 0.0397314 1.9287359 0.0660724 -0.0890149 -0.0342504 1.791914 -0.6392856 -0.2188639 0.0523617 -0.1943971 -0.9412669 0.2648554 0.0445361 0.2711059 -0.6867475 -0.7770971 0.128502 0.258802 0.158388 -0.5676643 -0.0809763 0.2829112 -0.0270794 -0.9075878 -0.8577675 0.059101 -0.2268056 0.0466109 -0.5279289 0.0574212 -0.2381868 0.0819211 -0.6538234 0.2504233 0.029193 -0.024457 0.060642 0.2738288 0.0292461 -0.0146235 0.0060108 0.2998596 0.5103216 -0.0329249 0.293796 -0.035181 0.2394984 0.0136516 0.2624324 -0.0006664 0.6990247 0.2532835 0.008443 0.0427083 0.0180123 0.3382054 -0.1581034 0.0073685 -0.1479996 0.6658411 0.6186017 0.1987449 -0.5046998 0.2188029 0.4622303 -0.3634424 -0.5141069 -0.3349046 0.9634288 0.273039 0.0367158 -0.045947 0.0126503 0.2452716 0.1064084 -0.0129199 0.0704217 0.3020587 0.3366388 0.0753883 0.0187843 0.0739481 0.5831594 0.1865374 0.0198004 0.227245 0.3521814 0.6066409 -0.1086959 -0.260473 -0.0665626 0.2784759 0.118108 -0.2335369 0.121135 0.4166932 0.2460846 0.042074 0.0424936 0.0640995 0.2852167 -0.032269 0.0041222 0.0009181 0.3032679 0.2967579 0.0149252 -0.048611 0.0033687 0.4138739 0.1172377 -0.0669772 0.1452455 0.4231066 0.2632522 0.0147424 0.0345596 0.0198293 0.4442969 -0.1961643 0.0426862 -0.233732 0.5457584 0.2564888 -0.0332696 -0.005856 -0.0754271 0.2366337 0.0090208 0.0181137 0.0282194 0.3072239 0.4235659 -0.2391947 0.1963781 -0.1970911 0.5657117 -0.2284467 0.1783959 -0.2532345 0.469069 0.4351759 0.1779337 -0.1528479 0.1530675 0.3564733 -0.0951523 -0.136368 -0.1203498 0.4744825 0.6438935 -0.0140475 -0.0124729 0.0074276 0.2339873 0.0327444 -0.0108956 0.0303754 0.3273911 1.2098916 0.0125691 0.1705013 0.0111844 0.3225242 -0.0106528 0.201517 -0.0074194 0.2788761 0.2598054 -0.0107864 0.0278243 -0.0144802 0.9092668 0.4521306 0.0276646 0.4363544 0.6491639 0.2630153 0.100587 -0.0162084 0.0481228 0.2491921 -0.0277531 -0.0206115 -0.0240571 0.3118996 0.5306567 0.2444901 0.0345214 0.2145545 0.4062041 0.0196133 0.0730076 0.0404401 0.3178824 -0.7076269 -0.0941566 0.0837217 -0.1177347 -1.0574238 -0.166412 0.0730531 -0.1589549 -0.9158768 -0.8378132 -0.1278518 0.0670628 -0.1646966 -0.7194936 0.0764455 0.0768161 0.0183076 -1.0727486 -0.8178079 0.0190201 0.017131 0.0164782 -0.4995671 -0.1707494 0.0017452 -0.1465555 -0.8130106 -0.6369004 -0.0533652 -0.0622511 -0.0763967 -0.6482521 0.0276516 -0.0089592 -0.0008915 -0.7881853 -0.959576 -0.0449001 -0.0619065 -0.0054613 -0.6374058 0.0478872 -0.0561508 0.0487566 -0.762058 -0.6404108 0.0993387 -0.030078 0.1132427 -0.8152109 0.0642596 -0.042173 0.0559394 -0.8020856 -0.7747697 -0.0824023 0.092646 -0.0950656 -0.8306259 -0.2197926 0.0752152 -0.1505094 -0.7923149 -1.0858695 -0.1361182 0.1690269 -0.145586 -0.832154 -0.0745225 0.1496143 -0.0804341 -1.0137692 -0.6694112 -0.1363848 -0.0712981 -0.0920812 -0.6957932 0.1351456 -0.0944754 0.1386425 -0.6909149 94.3469729|1.7342084|90.235545|-0.959928|-1.1615195|94.3799124 0.000009158 0.000031703 0.000023035 0.000004158 -0.000014209 0.000010339 0.000001890 0.000005854 -0.000009491 -0.000007233 0.000003579 -0.000007447 0.000004822 0.000005641 0.000001480 -0.000008094 -0.000002554 -0.000006898 -0.000003203 -0.000007486 0.000005584 -0.000005057 -0.000000478 0.000003694 -0.000007745 0.000000970 -0.000001372 -0.000001876 0.000003531 0.000002629 -0.000009359 0.000000011 0.000000926 -0.000002003 -0.000000651 0.000010749 -0.000002889 0.000026071 0.000067876 0.000038362 -0.000015099 0.000009199 0.000002908 0.000002687 -0.000002049 0.000004551 0.000010043 -0.000004423 -0.000007222 0.000014955 0.000001021 -0.000010628 -0.000001100 -0.000004349 -0.000002793 0.000004213 0.000007558 -0.000014823 -0.000002438 -0.000003957 -0.000001950 -0.000000853 0.000001315 -0.000007039 0.000009872 -0.000006085 -0.000024871 -0.000024706 -0.000038162 0.000005721 -0.000003310 -0.000000532 0.000018738 -0.000000738 0.000013426 0.000004709 0.000001258 -0.000014417 -0.000022341 -0.000006362 -0.000070741 -0.000002914 -0.000014715 0.000007961 0.000027081 -0.000004121 0.000004107 0.000014081 -0.000011746 -0.000003013 0.000005861 -0.000009823 0.000002038 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:1.3392,-.7434,.6848;1.0629,-1.7994,1.594;2.3886,-1.1626,-.1891;.1915,-.4825,-.0793;2.5214,.3977,1.8638;-1.794,1.2981,1.4257;2.1027,-.4859,-1.8019;-1.5874,2.0425,-.4341;-.782,.6148,3.4527;-2.4758,.4687,.2742;.2434,.9643,2.3425;2.4466,-.0475,-3.2559;1.7915,1.7483,-1.4482;1.6285,1.8243,.0809;-3.423,-1.4354,-.9425;-2.0863,-1.7854,-.2199;-1.4678,-.3571,-2.12;-.0736,.0323,-2.712;-.0562,2.4621,-1.0005;-1.0686,1.6064,-1.9302;-1.1829,-3.8553,.6222;-.503,-2.5789,1.1644;1.6953,.4889,1.3786;-2.3411,1.3771,.6094;-.6282,1.2123,2.715;1.8374,.112,-2.5284;1.4824,2.339,-.7386;-2.5446,-1.091,-.7521;-1.0174,.2759,-2.7127;-1.0393,2.3891,-1.2659;-1.3551,-2.9389,.8568; 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 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:1.3392,-.7434,.6848;1.0629,-1.7994,1.594;2.3886,-1.1626,-.1891;.1915,-.4825,-.0793;2.5214,.3977,1.8638;-1.794,1.2981,1.4257;2.1027,-.4859,-1.8019;-1.5874,2.0425,-.4341;-.782,.6148,3.4527;-2.4758,.4687,.2742;.2434,.9643,2.3425;2.4466,-.0475,-3.2559;1.7915,1.7483,-1.4482;1.6285,1.8243,.0809;-3.423,-1.4354,-.9425;-2.0863,-1.7854,-.2199;-1.4678,-.3571,-2.12;-.0736,.0323,-2.712;-.0562,2.4621,-1.0005;-1.0686,1.6064,-1.9302;-1.1829,-3.8553,.6222;-.503,-2.5789,1.1644;1.6953,.4889,1.3786;-2.3411,1.3771,.6094;-.6282,1.2123,2.715;1.8374,.112,-2.5284;1.4824,2.339,-.7386;-2.5446,-1.091,-.7521;-1.0174,.2759,-2.7127;-1.0393,2.3891,-1.2659;-1.3551,-2.9389,.8568; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9-agua-BF3/ CONF37 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1125.8417070266 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) -0.0354305458 0.000000 1.420576 0.000000 1.428471 2.311338 0.000000 1.403299 2.300746 2.302558 0.000000 2.022277 2.650902 2.581942 3.158895 0.000000 3.812291 4.217162 5.114297 3.062252 4.429991 0.000000 2.613967 3.786601 1.772229 2.572920 3.793820 5.365007 0.000000 4.192696 5.088974 5.112844 3.109022 4.986771 2.013871 4.677616 0.000000 3.742371 3.561847 5.145286 3.824441 3.672049 2.366351 6.094496 4.218304 0.000000 4.024003 4.405544 5.151520 2.853821 5.244431 1.574426 5.117006 1.941094 3.604620 0.000000 2.620103 2.978235 3.941340 2.821471 2.395699 2.258921 4.768159 3.496247 1.551169 3.452194 0.000000 4.152147 5.339071 3.263807 3.919960 5.139611 6.458408 1.557178 5.348320 7.474509 6.079379 6.100844 0.000000 3.311106 4.729963 3.227297 3.067700 3.650533 4.617137 2.283315 3.540092 5.650381 4.776462 4.169034 2.631000 0.000000 2.653605 3.967446 3.093874 2.722494 2.451748 3.714672 3.017690 3.264212 4.317676 4.326748 2.787986 3.912494 1.539668 0.000000 5.079938 5.166178 5.866558 3.836362 6.824288 3.966563 5.672145 3.965283 5.522250 2.450055 5.476456 6.459952 6.130521 6.098413 0.000000 3.692990 3.634209 4.518067 2.627828 5.507990 3.507314 4.662455 3.866221 4.577091 2.340264 4.421963 5.725806 5.388267 5.188446 1.559341 0.000000 3.986938 4.719997 4.387334 2.633158 5.688041 3.926600 3.586884 2.935103 5.698234 2.725870 4.958631 4.087612 3.937925 4.380593 2.524347 2.456235 0.000000 3.759873 4.815469 3.722302 2.695695 5.273121 4.656459 2.415187 3.394332 6.232560 3.857272 5.149482 2.579504 2.832104 3.729485 4.062503 3.683149 1.563890 0.000000 3.881095 5.113142 4.446743 3.095264 4.371454 3.203344 3.740745 1.685721 4.875471 3.384289 3.675410 4.201094 2.030723 2.101035 5.150680 4.772012 3.345745 2.972142 0.000000 4.261245 5.344470 4.759348 3.062283 5.361326 3.447234 3.801485 1.642465 5.480983 2.852037 4.515496 4.104891 2.903958 3.371457 3.971330 3.932618 2.012679 2.019697 1.619160 0.000000 4.006079 3.196013 4.545765 3.709021 5.775036 5.251346 5.293756 6.005316 5.306060 4.526592 5.312457 6.535461 6.673423 6.360410 3.650014 2.410350 4.454032 5.240333 6.619103 6.029822 0.000000 2.644419 1.801176 3.492750 2.534598 4.300740 4.094626 4.468716 5.008879 3.938744 3.737985 3.807791 5.886266 5.551234 5.010573 3.777967 2.247810 4.081038 4.693608 5.504424 5.235853 1.544470 0.000000 1.458389 2.383889 2.380308 2.308824 0.962330 3.582186 3.351375 4.059052 3.233359 4.314947 1.806390 4.725629 3.096199 1.863254 5.940347 4.693425 4.791816 4.480096 3.552645 4.453848 5.265804 3.780264 0.000000 4.248231 4.758897 5.427511 3.216622 5.116309 0.985845 5.388173 1.449072 3.331064 0.977652 3.139034 6.316128 4.631489 4.029569 3.389540 3.279385 3.349681 4.240566 2.998376 2.849876 5.359132 4.397385 4.203978 0.000000 3.437635 3.631379 4.814025 3.369309 3.362749 1.740314 5.544696 3.395039 0.961654 3.150290 0.979794 6.833318 4.845117 3.522214 5.310180 4.441362 5.152233 5.581479 3.961619 4.682697 5.510734 4.097957 2.776328 2.719314 0.000000 3.362261 4.609503 2.720453 3.010097 4.454297 5.498033 0.977591 4.454454 6.548833 5.156124 5.195434 0.962260 1.961219 3.127925 5.708031 4.931993 3.363179 1.921482 3.382728 3.322058 5.898131 5.133790 3.927733 5.376487 5.897731 0.000000 3.398275 4.769042 3.658499 3.172085 3.408935 4.062285 3.081455 3.099065 5.066280 4.493472 3.594164 3.600352 0.973689 0.978733 6.192775 5.478612 4.228573 3.411244 1.565489 2.909336 6.879335 5.634687 2.819732 4.166729 4.201389 2.879057 0.000000 4.155676 4.361186 4.965699 2.882554 5.892642 3.318745 4.802608 3.291850 4.867936 1.868342 4.644736 5.680680 5.229569 5.158270 0.962519 0.987683 1.889263 3.347949 4.344963 3.292819 3.374084 3.170969 5.001315 2.826125 4.582434 4.878959 5.289781 0.000000 4.258656 5.213682 4.476473 2.995275 5.786377 4.332919 3.338380 2.938990 6.179176 3.329519 5.255306 3.521246 3.414219 4.147589 3.442309 3.406743 0.977187 0.974720 2.938520 1.544369 5.311918 4.842237 4.913580 3.741866 5.521633 2.865434 3.795022 2.836344 0.000000 4.390364 5.490143 5.052138 3.341987 5.141862 3.000761 4.292360 1.054744 5.047696 2.850188 4.086019 4.695622 2.908122 3.041364 4.518136 4.429099 2.907729 2.928877 1.020912 1.027022 6.525211 5.556563 4.252295 2.497173 4.171512 3.879967 2.576646 3.826387 2.561083 0.000000 3.479801 2.772825 4.273659 3.049920 5.212862 4.297450 5.004187 5.151174 4.437981 3.634147 4.471821 6.302986 6.097906 5.673786 3.126347 1.739055 3.942037 4.817330 5.857262 5.339429 0.961549 0.974814 4.618158 4.434110 4.605817 5.564137 6.201046 2.723611 4.815664 5.743953 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:-.87,-1.4585,.0235;-2.2816,-1.3878,-.1199;-.378,-2.4789,-.8466;-.3073,-.2303,-.3563;-.7711,-2.5802,1.7033;-.4591,1.8344,1.9001;1.2004,-1.9845,-1.4829;1.4131,1.8696,1.1591;-2.2359,.5882,2.8433;-.2941,2.4977,.4818;-1.0541,-.2948,2.3638;2.5924,-2.1552,-2.1597;2.4234,-1.4286,.3634;1.3536,-1.3792,1.4695;-.8521,3.2956,-1.7665;-1.4187,1.8728,-1.4731;1.0071,1.5883,-1.7341;1.8964,.3044,-1.8138;2.3242,.4518,1.1237;2.2648,1.4212,-.1718;-3.3041,.6564,-2.3537;-2.7274,.0988,-1.0339;-.4783,-1.7133,1.405;.1029,2.4501,1.3739;-1.2772,.5684,2.77;2.0915,-1.5906,-1.5628;2.2719,-1.106,1.2695;-.6289,2.4542,-1.3558;1.9281,1.2681,-1.6712;2.3248,1.4363,.8534;-2.8731,.9215,-1.536; 0.4865210 0.4648281 0.4053191 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= 1.24D-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 -1012.99570771251 -1012.99570771 1 1.009879378935e+03 -4.654107694433e+03 1.505426331305e+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. PT96S Wed Mar 13 09:16:26 2024 -24.64812 -24.64676 -24.64168 -19.17355 -19.16029 -19.14955 -19.14452 -19.13684 -19.13627 -19.13423 -19.13364 -19.13004 -6.85891 -1.20260 -1.15903 -1.15703 -1.08205 -1.04900 -1.04293 -1.03184 -1.03024 -1.02698 -1.02237 -1.01474 -1.01091 -0.58485 -0.57920 -0.57465 -0.56801 -0.56301 -0.55668 -0.55225 -0.54999 -0.54433 -0.54302 -0.52921 -0.50667 -0.49986 -0.45491 -0.44384 -0.43967 -0.43257 -0.42526 -0.42148 -0.41569 -0.41039 -0.40304 -0.40078 -0.39253 -0.38751 -0.38391 -0.37359 -0.36712 -0.35461 -0.34778 -0.33830 -0.33434 -0.33267 -0.33197 -0.33161 -0.32633 -0.02038 0.00001 0.00181 0.02284 0.03374 0.05746 0.06830 0.07693 0.08070 0.09338 0.10097 0.10719 0.11501 0.12681 0.13322 0.13561 0.13843 0.14605 0.14894 0.15347 0.15638 0.16559 0.16940 0.17584 0.18063 0.18391 0.19064 0.19602 0.20232 0.20370 0.21388 0.21848 0.22258 0.22646 0.23098 0.23440 0.23875 0.24178 0.24584 0.25583 0.26022 0.26370 0.26934 0.27118 0.27917 0.28615 0.28723 0.29268 0.29502 0.30474 0.30693 0.31305 0.32267 0.32518 0.33101 0.33612 0.34683 0.35857 0.36644 0.36967 0.38881 0.39790 0.41217 0.42113 0.43158 0.43325 0.44880 0.46260 0.47973 0.48920 0.49533 0.50121 0.50720 0.51345 0.51954 0.53785 0.54138 0.54996 0.55856 0.56473 0.57089 0.58400 0.58823 0.59064 0.60255 0.60608 0.61196 0.62224 0.63639 0.64224 0.64701 0.65622 0.66249 0.66910 0.68478 0.77758 0.93401 0.94532 0.95640 0.95949 0.97197 0.97726 0.98062 0.98715 1.00675 1.01357 1.01585 1.02321 1.03098 1.03832 1.04133 1.04814 1.05680 1.05979 1.07366 1.07952 1.08468 1.08866 1.10228 1.11080 1.13184 1.13359 1.14468 1.16375 1.18393 1.22563 1.23805 1.24828 1.25530 1.25841 1.26960 1.28701 1.29093 1.30828 1.31533 1.32210 1.33918 1.34962 1.36090 1.37480 1.38260 1.38452 1.39188 1.40441 1.40925 1.41520 1.42550 1.43885 1.45157 1.45452 1.48025 1.49590 1.50500 1.51790 1.52423 1.53609 1.55100 1.56673 1.56962 1.57938 1.59603 1.60126 1.62019 1.62183 1.63532 1.65289 1.67207 1.67882 1.69898 1.70956 1.72606 1.73405 1.74520 1.75237 1.76101 1.78413 1.81304 1.81570 1.83496 1.85621 1.89315 1.94622 1.96764 2.02067 2.02433 2.03738 2.04993 2.05869 2.13976 2.16935 2.18019 2.19634 2.22298 2.23152 2.26096 2.27887 2.29599 2.30642 2.33382 2.34957 2.38486 2.39639 2.40243 2.44138 2.45082 2.46733 2.48583 2.50290 2.52490 2.56034 2.63943 2.65208 2.68168 2.69185 2.69909 2.71702 2.72771 2.73359 2.76880 2.79424 2.81266 2.83433 2.85674 2.95357 3.04810 3.06811 3.07559 3.09655 3.10933 3.11002 3.12016 3.12224 3.12925 3.13836 3.14413 3.14914 3.15593 3.15772 3.18328 3.20434 3.22001 3.29211 3.29500 3.29882 3.30338 3.31076 3.31492 3.33379 3.33597 3.35471 3.50459 3.51132 3.66546 3.68131 3.68661 3.70885 3.71224 3.72301 3.75880 3.78170 3.80409 3.81592 3.82965 3.84503 3.84973 3.86968 3.87878 3.88721 3.89292 3.90031 3.90681 3.91132 3.92298 3.92853 3.93704 3.94545 3.96709 3.97239 4.09562 4.23162 4.24418 4.36699 4.65187 4.70509 4.96799 4.98259 4.98627 5.00334 5.00851 5.02166 5.03557 5.13290 5.22784 5.31124 5.36676 5.39061 5.39416 5.40303 5.42564 5.45669 5.50191 5.56343 5.63743 5.64463 5.65685 5.66099 5.68024 5.68802 5.72663 5.74150 5.77119 6.33721 6.37675 6.41993 6.42380 6.49995 6.53106 6.58361 6.65319 6.71120 14.57393 49.87461 49.88472 49.89241 49.89401 49.91419 49.92948 49.93647 49.95791 49.97872 66.84062 66.84952 66.87610 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.764511 -0.372458 -0.344119 -0.360892 0.295646 0.431914 0.288957 0.500755 0.269799 0.355840 0.355867 0.310156 0.323085 0.349716 0.301382 0.425980 0.357830 0.349046 0.472786 0.455122 0.277286 0.314524 -0.754045 -0.713877 -0.648507 -0.674690 -0.629399 -0.746844 -0.630555 -0.701305 -0.623511 -0.00000 -1.8048 -1.1320 -3.0415 3.7135 -79.5197 -76.9512 -75.8582 -10.0200 -4.0081 -5.6615 -2.0767 0.4918 1.5848 -10.0200 -4.0081 -5.6615 -29.3629 -5.9421 -44.4196 -3.1206 -16.0098 -23.6554 -35.2240 -18.2510 -23.7957 29.2939 -1444.3184 -1253.7431 -1058.8373 -57.9693 -31.0194 -67.9806 -122.4311 15.2515 -7.2605 -475.5856 -314.0418 -350.9956 60.1835 -38.4464 -55.4489 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-019 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF37 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9957077 RMSD=2.220e-09 Dipole=0.2975592,-1.4023299,-0.2818075 Quadrupole=2.6912399,-5.0317464,2.3405065,7.3308648,-2.3230067,2.4269035 PG=C01 [X(B1F3H18O9)] 0 1.3392171677 -0.7434353013 0.6848396564 0 1.0628805803 -1.7994202321 1.5939982664 0 2.3885647217 -1.162597326 -0.189061571 0 0.1914788247 -0.4825015555 -0.0792671034 0 2.5213563069 0.3976985114 1.863806738 0 -1.7939892756 1.2980665874 1.4256850769 0 2.1026578093 -0.4858729443 -1.8018531399 0 -1.5874292552 2.0424915425 -0.4341106492 0 -0.7820245027 0.6147892609 3.4526722691 0 -2.4758495751 0.4686752113 0.2741676497 0 0.243366941 0.9642862321 2.3424700335 0 2.4466224555 -0.0475446921 -3.2559367101 0 1.7915209632 1.7483306701 -1.4482207128 0 1.6285035861 1.8242872971 0.0809079644 0 -3.4230169271 -1.4353917419 -0.9424566886 0 -2.0862612669 -1.7854243835 -0.2198879513 0 -1.4677663371 -0.3571316319 -2.1200288669 0 -0.0736241209 0.0322852245 -2.7120383613 0 -0.0561604134 2.4620960799 -1.0005054318 0 -1.0686355961 1.6064234935 -1.9302353911 0 -1.1828508293 -3.8553352478 0.6221949801 0 -0.5030296904 -2.5789345703 1.1644420833 0 1.695302243 0.4889394494 1.3786369324 0 -2.3411456319 1.3771102949 0.6094355414 0 -0.6282446549 1.2122779806 2.7150159434 0 1.8373984462 0.1120176004 -2.5283854861 0 1.4823516169 2.3390308718 -0.73860276 0 -2.5445884046 -1.091035147 -0.7521270229 0 -1.0173978855 0.275944096 -2.7127153106 0 -1.0392668287 2.389091485 -1.2658991495 0 -1.3551124674 -2.9388931151 0.8567931717 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 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:1.3392,-.7434,.6848;1.0629,-1.7994,1.594;2.3886,-1.1626,-.1891;.1915,-.4825,-.0793;2.5214,.3977,1.8638;-1.794,1.2981,1.4257;2.1027,-.4859,-1.8019;-1.5874,2.0425,-.4341;-.782,.6148,3.4527;-2.4758,.4687,.2742;.2434,.9643,2.3425;2.4466,-.0475,-3.2559;1.7915,1.7483,-1.4482;1.6285,1.8243,.0809;-3.423,-1.4354,-.9425;-2.0863,-1.7854,-.2199;-1.4678,-.3571,-2.12;-.0736,.0323,-2.712;-.0562,2.4621,-1.0005;-1.0686,1.6064,-1.9302;-1.1829,-3.8553,.6222;-.503,-2.5789,1.1644;1.6953,.4889,1.3786;-2.3411,1.3771,.6094;-.6282,1.2123,2.715;1.8374,.112,-2.5284;1.4824,2.339,-.7386;-2.5446,-1.091,-.7521;-1.0174,.2759,-2.7127;-1.0393,2.3891,-1.2659;-1.3551,-2.9389,.8568; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF37 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1125.8417070266 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) -0.0354305458 0.000000 1.420576 0.000000 1.428471 2.311338 0.000000 1.403299 2.300746 2.302558 0.000000 2.022277 2.650902 2.581942 3.158895 0.000000 3.812291 4.217162 5.114297 3.062252 4.429991 0.000000 2.613967 3.786601 1.772229 2.572920 3.793820 5.365007 0.000000 4.192696 5.088974 5.112844 3.109022 4.986771 2.013871 4.677616 0.000000 3.742371 3.561847 5.145286 3.824441 3.672049 2.366351 6.094496 4.218304 0.000000 4.024003 4.405544 5.151520 2.853821 5.244431 1.574426 5.117006 1.941094 3.604620 0.000000 2.620103 2.978235 3.941340 2.821471 2.395699 2.258921 4.768159 3.496247 1.551169 3.452194 0.000000 4.152147 5.339071 3.263807 3.919960 5.139611 6.458408 1.557178 5.348320 7.474509 6.079379 6.100844 0.000000 3.311106 4.729963 3.227297 3.067700 3.650533 4.617137 2.283315 3.540092 5.650381 4.776462 4.169034 2.631000 0.000000 2.653605 3.967446 3.093874 2.722494 2.451748 3.714672 3.017690 3.264212 4.317676 4.326748 2.787986 3.912494 1.539668 0.000000 5.079938 5.166178 5.866558 3.836362 6.824288 3.966563 5.672145 3.965283 5.522250 2.450055 5.476456 6.459952 6.130521 6.098413 0.000000 3.692990 3.634209 4.518067 2.627828 5.507990 3.507314 4.662455 3.866221 4.577091 2.340264 4.421963 5.725806 5.388267 5.188446 1.559341 0.000000 3.986938 4.719997 4.387334 2.633158 5.688041 3.926600 3.586884 2.935103 5.698234 2.725870 4.958631 4.087612 3.937925 4.380593 2.524347 2.456235 0.000000 3.759873 4.815469 3.722302 2.695695 5.273121 4.656459 2.415187 3.394332 6.232560 3.857272 5.149482 2.579504 2.832104 3.729485 4.062503 3.683149 1.563890 0.000000 3.881095 5.113142 4.446743 3.095264 4.371454 3.203344 3.740745 1.685721 4.875471 3.384289 3.675410 4.201094 2.030723 2.101035 5.150680 4.772012 3.345745 2.972142 0.000000 4.261245 5.344470 4.759348 3.062283 5.361326 3.447234 3.801485 1.642465 5.480983 2.852037 4.515496 4.104891 2.903958 3.371457 3.971330 3.932618 2.012679 2.019697 1.619160 0.000000 4.006079 3.196013 4.545765 3.709021 5.775036 5.251346 5.293756 6.005316 5.306060 4.526592 5.312457 6.535461 6.673423 6.360410 3.650014 2.410350 4.454032 5.240333 6.619103 6.029822 0.000000 2.644419 1.801176 3.492750 2.534598 4.300740 4.094626 4.468716 5.008879 3.938744 3.737985 3.807791 5.886266 5.551234 5.010573 3.777967 2.247810 4.081038 4.693608 5.504424 5.235853 1.544470 0.000000 1.458389 2.383889 2.380308 2.308824 0.962330 3.582186 3.351375 4.059052 3.233359 4.314947 1.806390 4.725629 3.096199 1.863254 5.940347 4.693425 4.791816 4.480096 3.552645 4.453848 5.265804 3.780264 0.000000 4.248231 4.758897 5.427511 3.216622 5.116309 0.985845 5.388173 1.449072 3.331064 0.977652 3.139034 6.316128 4.631489 4.029569 3.389540 3.279385 3.349681 4.240566 2.998376 2.849876 5.359132 4.397385 4.203978 0.000000 3.437635 3.631379 4.814025 3.369309 3.362749 1.740314 5.544696 3.395039 0.961654 3.150290 0.979794 6.833318 4.845117 3.522214 5.310180 4.441362 5.152233 5.581479 3.961619 4.682697 5.510734 4.097957 2.776328 2.719314 0.000000 3.362261 4.609503 2.720453 3.010097 4.454297 5.498033 0.977591 4.454454 6.548833 5.156124 5.195434 0.962260 1.961219 3.127925 5.708031 4.931993 3.363179 1.921482 3.382728 3.322058 5.898131 5.133790 3.927733 5.376487 5.897731 0.000000 3.398275 4.769042 3.658499 3.172085 3.408935 4.062285 3.081455 3.099065 5.066280 4.493472 3.594164 3.600352 0.973689 0.978733 6.192775 5.478612 4.228573 3.411244 1.565489 2.909336 6.879335 5.634687 2.819732 4.166729 4.201389 2.879057 0.000000 4.155676 4.361186 4.965699 2.882554 5.892642 3.318745 4.802608 3.291850 4.867936 1.868342 4.644736 5.680680 5.229569 5.158270 0.962519 0.987683 1.889263 3.347949 4.344963 3.292819 3.374084 3.170969 5.001315 2.826125 4.582434 4.878959 5.289781 0.000000 4.258656 5.213682 4.476473 2.995275 5.786377 4.332919 3.338380 2.938990 6.179176 3.329519 5.255306 3.521246 3.414219 4.147589 3.442309 3.406743 0.977187 0.974720 2.938520 1.544369 5.311918 4.842237 4.913580 3.741866 5.521633 2.865434 3.795022 2.836344 0.000000 4.390364 5.490143 5.052138 3.341987 5.141862 3.000761 4.292360 1.054744 5.047696 2.850188 4.086019 4.695622 2.908122 3.041364 4.518136 4.429099 2.907729 2.928877 1.020912 1.027022 6.525211 5.556563 4.252295 2.497173 4.171512 3.879967 2.576646 3.826387 2.561083 0.000000 3.479801 2.772825 4.273659 3.049920 5.212862 4.297450 5.004187 5.151174 4.437981 3.634147 4.471821 6.302986 6.097906 5.673786 3.126347 1.739055 3.942037 4.817330 5.857262 5.339429 0.961549 0.974814 4.618158 4.434110 4.605817 5.564137 6.201046 2.723611 4.815664 5.743953 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:-.87,-1.4585,.0235;-2.2816,-1.3878,-.1199;-.378,-2.4789,-.8466;-.3073,-.2303,-.3563;-.7711,-2.5802,1.7033;-.4591,1.8344,1.9001;1.2004,-1.9845,-1.4829;1.4131,1.8696,1.1591;-2.2359,.5882,2.8433;-.2941,2.4977,.4818;-1.0541,-.2948,2.3638;2.5924,-2.1552,-2.1597;2.4234,-1.4286,.3634;1.3536,-1.3792,1.4695;-.8521,3.2956,-1.7665;-1.4187,1.8728,-1.4731;1.0071,1.5883,-1.7341;1.8964,.3044,-1.8138;2.3242,.4518,1.1237;2.2648,1.4212,-.1718;-3.3041,.6564,-2.3537;-2.7274,.0988,-1.0339;-.4783,-1.7133,1.405;.1029,2.4501,1.3739;-1.2772,.5684,2.77;2.0915,-1.5906,-1.5628;2.2719,-1.106,1.2695;-.6289,2.4542,-1.3558;1.9281,1.2681,-1.6712;2.3248,1.4363,.8534;-2.8731,.9215,-1.536; 0.4865210 0.4648281 0.4053191 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= 1.24D-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 -1012.99570771251 -1012.99570771 1 1.009879378935e+03 -4.654107694433e+03 1.505426331305e+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. PT6028.400S Wed Mar 13 09:30:49 2024 -24.64812 -24.64676 -24.64168 -19.17355 -19.16029 -19.14955 -19.14452 -19.13684 -19.13627 -19.13423 -19.13364 -19.13004 -6.85891 -1.20260 -1.15903 -1.15703 -1.08205 -1.04900 -1.04293 -1.03184 -1.03024 -1.02698 -1.02237 -1.01474 -1.01091 -0.58485 -0.57920 -0.57465 -0.56801 -0.56301 -0.55668 -0.55225 -0.54999 -0.54433 -0.54302 -0.52921 -0.50667 -0.49986 -0.45491 -0.44384 -0.43967 -0.43257 -0.42526 -0.42148 -0.41569 -0.41039 -0.40304 -0.40078 -0.39253 -0.38751 -0.38391 -0.37359 -0.36712 -0.35461 -0.34778 -0.33830 -0.33434 -0.33267 -0.33197 -0.33161 -0.32633 -0.02038 0.00001 0.00181 0.02284 0.03374 0.05746 0.06830 0.07693 0.08070 0.09338 0.10097 0.10719 0.11501 0.12681 0.13322 0.13561 0.13843 0.14605 0.14894 0.15347 0.15638 0.16559 0.16940 0.17584 0.18063 0.18391 0.19064 0.19602 0.20232 0.20370 0.21388 0.21848 0.22258 0.22646 0.23098 0.23440 0.23875 0.24178 0.24584 0.25583 0.26022 0.26370 0.26934 0.27118 0.27917 0.28615 0.28723 0.29268 0.29502 0.30474 0.30693 0.31305 0.32267 0.32518 0.33101 0.33612 0.34683 0.35857 0.36644 0.36967 0.38881 0.39790 0.41217 0.42113 0.43158 0.43325 0.44880 0.46260 0.47973 0.48920 0.49533 0.50121 0.50720 0.51345 0.51954 0.53785 0.54138 0.54996 0.55856 0.56473 0.57089 0.58400 0.58823 0.59064 0.60255 0.60608 0.61196 0.62224 0.63639 0.64224 0.64701 0.65622 0.66249 0.66910 0.68478 0.77758 0.93401 0.94532 0.95640 0.95949 0.97197 0.97726 0.98062 0.98715 1.00675 1.01357 1.01585 1.02321 1.03098 1.03832 1.04133 1.04814 1.05680 1.05979 1.07366 1.07952 1.08468 1.08866 1.10228 1.11080 1.13184 1.13359 1.14468 1.16375 1.18393 1.22563 1.23805 1.24828 1.25530 1.25841 1.26960 1.28701 1.29093 1.30828 1.31533 1.32210 1.33918 1.34962 1.36090 1.37480 1.38260 1.38452 1.39188 1.40441 1.40925 1.41520 1.42550 1.43885 1.45157 1.45452 1.48025 1.49590 1.50500 1.51790 1.52423 1.53609 1.55100 1.56673 1.56962 1.57938 1.59603 1.60126 1.62019 1.62183 1.63532 1.65289 1.67207 1.67882 1.69898 1.70956 1.72606 1.73405 1.74520 1.75237 1.76101 1.78413 1.81304 1.81570 1.83496 1.85621 1.89315 1.94622 1.96764 2.02067 2.02433 2.03738 2.04993 2.05869 2.13976 2.16935 2.18019 2.19634 2.22298 2.23152 2.26096 2.27887 2.29599 2.30642 2.33382 2.34957 2.38486 2.39639 2.40243 2.44138 2.45082 2.46733 2.48583 2.50290 2.52490 2.56034 2.63943 2.65208 2.68168 2.69185 2.69909 2.71702 2.72771 2.73359 2.76880 2.79424 2.81266 2.83433 2.85674 2.95357 3.04810 3.06811 3.07559 3.09655 3.10933 3.11002 3.12016 3.12224 3.12925 3.13836 3.14413 3.14914 3.15593 3.15772 3.18328 3.20434 3.22001 3.29211 3.29500 3.29882 3.30338 3.31076 3.31492 3.33379 3.33597 3.35471 3.50459 3.51132 3.66546 3.68131 3.68661 3.70885 3.71224 3.72301 3.75880 3.78170 3.80409 3.81592 3.82965 3.84503 3.84973 3.86968 3.87878 3.88721 3.89292 3.90031 3.90681 3.91132 3.92298 3.92853 3.93704 3.94545 3.96709 3.97239 4.09562 4.23162 4.24418 4.36699 4.65187 4.70509 4.96799 4.98259 4.98627 5.00334 5.00851 5.02166 5.03557 5.13290 5.22784 5.31124 5.36676 5.39061 5.39416 5.40303 5.42564 5.45669 5.50191 5.56343 5.63743 5.64463 5.65685 5.66099 5.68024 5.68802 5.72663 5.74150 5.77119 6.33721 6.37675 6.41993 6.42380 6.49995 6.53106 6.58361 6.65319 6.71120 14.57393 49.87461 49.88472 49.89241 49.89401 49.91419 49.92948 49.93647 49.95791 49.97872 66.84062 66.84952 66.87610 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.764511 -0.372458 -0.344119 -0.360892 0.295646 0.431914 0.288957 0.500755 0.269799 0.355840 0.355867 0.310156 0.323085 0.349716 0.301382 0.425980 0.357830 0.349046 0.472786 0.455122 0.277286 0.314524 -0.754045 -0.713877 -0.648507 -0.674690 -0.629399 -0.746844 -0.630555 -0.701305 -0.623511 -0.00000 -1.8048 -1.1320 -3.0415 3.7135 -79.5197 -76.9512 -75.8582 -10.0200 -4.0081 -5.6615 -2.0767 0.4918 1.5848 -10.0200 -4.0081 -5.6615 -29.3629 -5.9421 -44.4196 -3.1206 -16.0098 -23.6554 -35.2240 -18.2510 -23.7957 29.2939 -1444.3184 -1253.7431 -1058.8373 -57.9693 -31.0194 -67.9806 -122.4311 15.2515 -7.2605 -475.5856 -314.0418 -350.9956 60.1835 -38.4464 -55.4489 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-019 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF37 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9957077 RMSD=2.220e-09 Dipole=0.2975592,-1.4023299,-0.2818075 Quadrupole=2.6912399,-5.0317464,2.3405065,7.3308648,-2.3230067,2.4269035 PG=C01 [X(B1F3H18O9)] 0 1.3392171677 -0.7434353013 0.6848396564 0 1.0628805803 -1.7994202321 1.5939982664 0 2.3885647217 -1.162597326 -0.189061571 0 0.1914788247 -0.4825015555 -0.0792671034 0 2.5213563069 0.3976985114 1.863806738 0 -1.7939892756 1.2980665874 1.4256850769 0 2.1026578093 -0.4858729443 -1.8018531399 0 -1.5874292552 2.0424915425 -0.4341106492 0 -0.7820245027 0.6147892609 3.4526722691 0 -2.4758495751 0.4686752113 0.2741676497 0 0.243366941 0.9642862321 2.3424700335 0 2.4466224555 -0.0475446921 -3.2559367101 0 1.7915209632 1.7483306701 -1.4482207128 0 1.6285035861 1.8242872971 0.0809079644 0 -3.4230169271 -1.4353917419 -0.9424566886 0 -2.0862612669 -1.7854243835 -0.2198879513 0 -1.4677663371 -0.3571316319 -2.1200288669 0 -0.0736241209 0.0322852245 -2.7120383613 0 -0.0561604134 2.4620960799 -1.0005054318 0 -1.0686355961 1.6064234935 -1.9302353911 0 -1.1828508293 -3.8553352478 0.6221949801 0 -0.5030296904 -2.5789345703 1.1644420833 0 1.695302243 0.4889394494 1.3786369324 0 -2.3411456319 1.3771102949 0.6094355414 0 -0.6282446549 1.2122779806 2.7150159434 0 1.8373984462 0.1120176004 -2.5283854861 0 1.4823516169 2.3390308718 -0.73860276 0 -2.5445884046 -1.091035147 -0.7521270229 0 -1.0173978855 0.275944096 -2.7127153106 0 -1.0392668287 2.389091485 -1.2658991495 0 -1.3551124674 -2.9388931151 0.8567931717 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 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:1.3392,-.7434,.6848;1.0629,-1.7994,1.594;2.3886,-1.1626,-.1891;.1915,-.4825,-.0793;2.5214,.3977,1.8638;-1.794,1.2981,1.4257;2.1027,-.4859,-1.8019;-1.5874,2.0425,-.4341;-.782,.6148,3.4527;-2.4758,.4687,.2742;.2434,.9643,2.3425;2.4466,-.0475,-3.2559;1.7915,1.7483,-1.4482;1.6285,1.8243,.0809;-3.423,-1.4354,-.9425;-2.0863,-1.7854,-.2199;-1.4678,-.3571,-2.12;-.0736,.0323,-2.712;-.0562,2.4621,-1.0005;-1.0686,1.6064,-1.9302;-1.1829,-3.8553,.6222;-.503,-2.5789,1.1644;1.6953,.4889,1.3786;-2.3411,1.3771,.6094;-.6282,1.2123,2.715;1.8374,.112,-2.5284;1.4824,2.339,-.7386;-2.5446,-1.091,-.7521;-1.0174,.2759,-2.7127;-1.0393,2.3891,-1.2659;-1.3551,-2.9389,.8568; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9-agua-BF3/ CONF37 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1125.8417070266 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) -0.0354305458 0.000000 1.420576 0.000000 1.428471 2.311338 0.000000 1.403299 2.300746 2.302558 0.000000 2.022277 2.650902 2.581942 3.158895 0.000000 3.812291 4.217162 5.114297 3.062252 4.429991 0.000000 2.613967 3.786601 1.772229 2.572920 3.793820 5.365007 0.000000 4.192696 5.088974 5.112844 3.109022 4.986771 2.013871 4.677616 0.000000 3.742371 3.561847 5.145286 3.824441 3.672049 2.366351 6.094496 4.218304 0.000000 4.024003 4.405544 5.151520 2.853821 5.244431 1.574426 5.117006 1.941094 3.604620 0.000000 2.620103 2.978235 3.941340 2.821471 2.395699 2.258921 4.768159 3.496247 1.551169 3.452194 0.000000 4.152147 5.339071 3.263807 3.919960 5.139611 6.458408 1.557178 5.348320 7.474509 6.079379 6.100844 0.000000 3.311106 4.729963 3.227297 3.067700 3.650533 4.617137 2.283315 3.540092 5.650381 4.776462 4.169034 2.631000 0.000000 2.653605 3.967446 3.093874 2.722494 2.451748 3.714672 3.017690 3.264212 4.317676 4.326748 2.787986 3.912494 1.539668 0.000000 5.079938 5.166178 5.866558 3.836362 6.824288 3.966563 5.672145 3.965283 5.522250 2.450055 5.476456 6.459952 6.130521 6.098413 0.000000 3.692990 3.634209 4.518067 2.627828 5.507990 3.507314 4.662455 3.866221 4.577091 2.340264 4.421963 5.725806 5.388267 5.188446 1.559341 0.000000 3.986938 4.719997 4.387334 2.633158 5.688041 3.926600 3.586884 2.935103 5.698234 2.725870 4.958631 4.087612 3.937925 4.380593 2.524347 2.456235 0.000000 3.759873 4.815469 3.722302 2.695695 5.273121 4.656459 2.415187 3.394332 6.232560 3.857272 5.149482 2.579504 2.832104 3.729485 4.062503 3.683149 1.563890 0.000000 3.881095 5.113142 4.446743 3.095264 4.371454 3.203344 3.740745 1.685721 4.875471 3.384289 3.675410 4.201094 2.030723 2.101035 5.150680 4.772012 3.345745 2.972142 0.000000 4.261245 5.344470 4.759348 3.062283 5.361326 3.447234 3.801485 1.642465 5.480983 2.852037 4.515496 4.104891 2.903958 3.371457 3.971330 3.932618 2.012679 2.019697 1.619160 0.000000 4.006079 3.196013 4.545765 3.709021 5.775036 5.251346 5.293756 6.005316 5.306060 4.526592 5.312457 6.535461 6.673423 6.360410 3.650014 2.410350 4.454032 5.240333 6.619103 6.029822 0.000000 2.644419 1.801176 3.492750 2.534598 4.300740 4.094626 4.468716 5.008879 3.938744 3.737985 3.807791 5.886266 5.551234 5.010573 3.777967 2.247810 4.081038 4.693608 5.504424 5.235853 1.544470 0.000000 1.458389 2.383889 2.380308 2.308824 0.962330 3.582186 3.351375 4.059052 3.233359 4.314947 1.806390 4.725629 3.096199 1.863254 5.940347 4.693425 4.791816 4.480096 3.552645 4.453848 5.265804 3.780264 0.000000 4.248231 4.758897 5.427511 3.216622 5.116309 0.985845 5.388173 1.449072 3.331064 0.977652 3.139034 6.316128 4.631489 4.029569 3.389540 3.279385 3.349681 4.240566 2.998376 2.849876 5.359132 4.397385 4.203978 0.000000 3.437635 3.631379 4.814025 3.369309 3.362749 1.740314 5.544696 3.395039 0.961654 3.150290 0.979794 6.833318 4.845117 3.522214 5.310180 4.441362 5.152233 5.581479 3.961619 4.682697 5.510734 4.097957 2.776328 2.719314 0.000000 3.362261 4.609503 2.720453 3.010097 4.454297 5.498033 0.977591 4.454454 6.548833 5.156124 5.195434 0.962260 1.961219 3.127925 5.708031 4.931993 3.363179 1.921482 3.382728 3.322058 5.898131 5.133790 3.927733 5.376487 5.897731 0.000000 3.398275 4.769042 3.658499 3.172085 3.408935 4.062285 3.081455 3.099065 5.066280 4.493472 3.594164 3.600352 0.973689 0.978733 6.192775 5.478612 4.228573 3.411244 1.565489 2.909336 6.879335 5.634687 2.819732 4.166729 4.201389 2.879057 0.000000 4.155676 4.361186 4.965699 2.882554 5.892642 3.318745 4.802608 3.291850 4.867936 1.868342 4.644736 5.680680 5.229569 5.158270 0.962519 0.987683 1.889263 3.347949 4.344963 3.292819 3.374084 3.170969 5.001315 2.826125 4.582434 4.878959 5.289781 0.000000 4.258656 5.213682 4.476473 2.995275 5.786377 4.332919 3.338380 2.938990 6.179176 3.329519 5.255306 3.521246 3.414219 4.147589 3.442309 3.406743 0.977187 0.974720 2.938520 1.544369 5.311918 4.842237 4.913580 3.741866 5.521633 2.865434 3.795022 2.836344 0.000000 4.390364 5.490143 5.052138 3.341987 5.141862 3.000761 4.292360 1.054744 5.047696 2.850188 4.086019 4.695622 2.908122 3.041364 4.518136 4.429099 2.907729 2.928877 1.020912 1.027022 6.525211 5.556563 4.252295 2.497173 4.171512 3.879967 2.576646 3.826387 2.561083 0.000000 3.479801 2.772825 4.273659 3.049920 5.212862 4.297450 5.004187 5.151174 4.437981 3.634147 4.471821 6.302986 6.097906 5.673786 3.126347 1.739055 3.942037 4.817330 5.857262 5.339429 0.961549 0.974814 4.618158 4.434110 4.605817 5.564137 6.201046 2.723611 4.815664 5.743953 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:-.87,-1.4585,.0235;-2.2816,-1.3878,-.1199;-.378,-2.4789,-.8466;-.3073,-.2303,-.3563;-.7711,-2.5802,1.7033;-.4591,1.8344,1.9001;1.2004,-1.9845,-1.4829;1.4131,1.8696,1.1591;-2.2359,.5882,2.8433;-.2941,2.4977,.4818;-1.0541,-.2948,2.3638;2.5924,-2.1552,-2.1597;2.4234,-1.4286,.3634;1.3536,-1.3792,1.4695;-.8521,3.2956,-1.7665;-1.4187,1.8728,-1.4731;1.0071,1.5883,-1.7341;1.8964,.3044,-1.8138;2.3242,.4518,1.1237;2.2648,1.4212,-.1718;-3.3041,.6564,-2.3537;-2.7274,.0988,-1.0339;-.4783,-1.7133,1.405;.1029,2.4501,1.3739;-1.2772,.5684,2.77;2.0915,-1.5906,-1.5628;2.2719,-1.106,1.2695;-.6289,2.4542,-1.3558;1.9281,1.2681,-1.6712;2.3248,1.4363,.8534;-2.8731,.9215,-1.536; 0.4865210 0.4648281 0.4053191 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= 2.82D-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= 747 747 747 747 747 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00291169293 -1013.04558377020 -0.042672077263 -1013.04580021574 -0.000216445547 -1013.04612320933 -0.000322993591 -1013.04614090468 -0.000017695343 -1013.04614234987 -0.000001445198 -1013.04614247097 -0.000000121097 -1013.04614249012 -0.000000019148 -1013.04614249015 -0.000000000028 -1013.04614249 9 1.009731299331e+03 -4.654375508407e+03 1.505791790104e+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. PT3031.200S Wed Mar 13 09:37:10 2024 -24.64410 -24.64281 -24.63651 -19.17310 -19.15755 -19.14804 -19.14212 -19.13549 -19.13405 -19.13278 -19.13252 -19.12992 -6.84635 -1.19619 -1.15382 -1.15105 -1.08045 -1.04538 -1.04032 -1.02893 -1.02737 -1.02453 -1.02027 -1.01163 -1.00860 -0.57945 -0.57770 -0.57063 -0.56663 -0.55997 -0.55348 -0.54945 -0.54815 -0.54232 -0.54116 -0.52446 -0.50156 -0.49438 -0.45343 -0.44156 -0.43895 -0.43006 -0.42262 -0.42022 -0.41406 -0.40824 -0.40193 -0.39912 -0.39137 -0.38538 -0.38141 -0.37042 -0.36433 -0.35261 -0.34679 -0.33685 -0.33415 -0.33213 -0.33186 -0.33009 -0.32624 -0.01938 0.00052 0.00232 0.02298 0.03302 0.05602 0.06749 0.07588 0.07963 0.09233 0.10002 0.10643 0.11385 0.12552 0.13078 0.13399 0.13692 0.14456 0.14706 0.15233 0.15531 0.16434 0.16675 0.17431 0.17940 0.18096 0.18512 0.19104 0.19691 0.20160 0.20988 0.21385 0.21931 0.22275 0.22641 0.22734 0.23544 0.23690 0.24345 0.24735 0.25576 0.25799 0.26184 0.26872 0.27269 0.27960 0.28127 0.28716 0.29031 0.29649 0.30001 0.30562 0.30866 0.31734 0.32325 0.32689 0.33524 0.34905 0.35221 0.35908 0.37199 0.38153 0.38842 0.40177 0.41211 0.41797 0.42167 0.43228 0.43944 0.45624 0.46456 0.47166 0.47845 0.48003 0.48395 0.49034 0.49641 0.50717 0.50940 0.51658 0.52338 0.53448 0.53848 0.54191 0.55261 0.55435 0.55993 0.56445 0.57929 0.58199 0.58822 0.59393 0.60284 0.60869 0.61808 0.62511 0.63167 0.64368 0.64944 0.65810 0.67054 0.67341 0.69467 0.70040 0.70667 0.71845 0.72768 0.73482 0.74191 0.74563 0.76769 0.78100 0.78997 0.81006 0.81996 0.82666 0.83064 0.83809 0.85247 0.85847 0.86982 0.87584 0.87887 0.88266 0.88915 0.90131 0.91267 0.91473 0.92293 0.92661 0.93694 0.93857 0.94998 0.95821 0.96247 0.97363 0.97559 0.98178 0.98234 0.99295 0.99801 1.00903 1.01273 1.01984 1.02298 1.02667 1.03133 1.04119 1.04329 1.05652 1.06645 1.07033 1.07257 1.08623 1.09545 1.10059 1.10179 1.10613 1.11576 1.12157 1.12696 1.13533 1.14419 1.14722 1.15353 1.17545 1.17770 1.18414 1.19115 1.20463 1.21065 1.21456 1.22687 1.23411 1.24822 1.25935 1.27153 1.28140 1.28914 1.29298 1.29893 1.30992 1.31958 1.32401 1.32859 1.33603 1.34384 1.34863 1.35610 1.36493 1.36983 1.37521 1.38279 1.39600 1.39844 1.40735 1.41555 1.42995 1.44230 1.44837 1.45928 1.47586 1.48318 1.48714 1.49160 1.50887 1.51543 1.52829 1.53171 1.54003 1.55183 1.56088 1.56164 1.57345 1.57482 1.58628 1.59672 1.60645 1.61940 1.63223 1.63891 1.64690 1.65754 1.68774 1.68866 1.70444 1.71603 1.72662 1.73013 1.74748 1.75420 1.77968 1.79353 1.80827 1.81345 1.81445 1.83751 1.84877 1.86302 1.88222 1.88800 1.89798 1.91833 1.94273 1.96857 1.98302 2.00162 2.03279 2.04042 2.06103 2.08610 2.11138 2.11812 2.13637 2.15648 2.17676 2.19834 2.21192 2.23216 2.24598 2.26588 2.27257 2.28595 2.32788 2.36464 2.38201 2.40043 2.43259 2.53985 2.58279 2.59879 2.68007 2.71437 2.72188 2.73847 2.75329 2.75517 2.77238 2.79447 2.79542 2.81273 2.81686 2.83485 2.85111 2.86841 2.88647 2.90023 2.92772 2.94834 2.97692 3.00745 3.01048 3.03740 3.06888 3.11234 3.13390 3.14662 3.19796 3.20401 3.21214 3.22853 3.25283 3.26387 3.27641 3.28378 3.29799 3.31909 3.32027 3.33334 3.35450 3.36376 3.37307 3.38861 3.39546 3.41266 3.41617 3.42426 3.42596 3.44922 3.45301 3.46246 3.47068 3.48217 3.48804 3.49237 3.49795 3.51190 3.51757 3.53229 3.53986 3.54933 3.55213 3.55483 3.56399 3.59042 3.61133 3.62787 3.64156 3.65155 3.73791 3.77528 3.80619 3.82283 3.85907 3.87177 3.89805 3.93923 3.95954 3.97969 4.00136 4.01659 4.02542 4.03330 4.06870 4.08067 4.08618 4.10849 4.12893 4.14124 4.14639 4.16789 4.17599 4.18956 4.22618 4.23285 4.25918 4.28777 4.30146 4.31258 4.32946 4.33882 4.35125 4.37300 4.37982 4.39226 4.39977 4.42605 4.61234 4.62537 4.63957 4.64206 4.65563 4.67370 4.68327 4.69651 4.70879 4.71817 4.73133 4.74167 4.74793 4.75622 4.78240 4.78908 4.81569 4.82048 4.82973 4.83306 4.85823 4.87919 4.88277 4.88838 4.90853 4.91763 4.93537 4.95133 4.95912 4.96441 4.98097 4.99731 5.02525 5.04100 5.05768 5.06705 5.08168 5.09770 5.11067 5.11652 5.13196 5.13532 5.14088 5.16022 5.16462 5.16768 5.17979 5.19241 5.20028 5.22899 5.23957 5.25784 5.26439 5.27290 5.28901 5.29385 5.30338 5.31129 5.32715 5.34437 5.35762 5.36139 5.37385 5.38379 5.39269 5.39522 5.40490 5.40933 5.41988 5.43050 5.44206 5.45274 5.45743 5.47045 5.47845 5.49781 5.51747 5.52057 5.52366 5.55059 5.55567 5.56492 5.56677 5.57432 5.58077 5.58970 5.59711 5.60361 5.61146 5.62100 5.63010 5.65883 5.66811 5.69232 5.71308 5.73285 5.74848 5.75661 5.76210 5.77274 5.79902 5.81493 5.83291 5.84907 5.87484 5.90051 5.92461 5.93977 5.97121 6.14134 6.46048 6.48893 6.54856 6.57543 6.59517 6.61660 6.65792 6.66010 6.66625 6.69600 6.70720 6.71255 6.71979 6.76189 6.77071 6.82290 6.86380 6.86936 6.88431 6.93881 6.95359 6.96449 6.97815 6.98262 7.00040 7.00581 7.01272 7.02355 7.02535 7.03925 7.04352 7.06671 7.08112 7.08908 7.12426 7.13827 7.15451 7.16375 7.17832 7.26880 7.35965 7.38720 7.40293 7.45209 7.49039 7.67425 8.05841 8.10239 14.34757 14.36130 14.37104 14.37847 14.38136 14.38642 14.40399 14.41059 14.41163 14.41671 14.41881 14.42333 14.42546 14.42928 14.43500 14.43942 14.44399 14.45430 14.46445 14.47082 14.47492 14.48430 14.48647 14.49125 14.50904 14.51921 14.59897 14.64743 14.66592 14.66921 14.67317 14.68046 14.68958 14.69638 14.71614 14.82274 14.88985 14.98312 15.04073 15.05039 15.05239 15.06178 15.06967 15.07211 15.07595 16.05607 19.35972 19.37342 19.38299 19.38975 19.39983 19.42762 19.43233 19.44950 19.49682 19.50078 19.51740 19.53526 19.61075 19.63978 19.71815 50.00044 50.00817 50.01144 50.02272 50.04297 50.06230 50.07183 50.10365 50.17341 67.00260 67.07797 67.09013 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 1.145959 -0.425068 -0.475779 -0.318182 0.250723 0.463338 0.311495 0.618852 0.232938 0.384383 0.422529 0.270711 0.309003 0.380761 0.267701 0.482341 0.364699 0.351771 0.542132 0.541256 0.238501 0.329915 -0.963333 -0.814785 -0.668142 -0.621365 -0.681048 -0.741559 -0.704685 -0.866833 -0.628226 -0.00000 -1.4869 -0.8278 -2.7813 3.2606 -78.4979 -76.1559 -75.2597 -9.4764 -3.8107 -5.4415 -1.8601 0.4819 1.3781 -9.4764 -3.8107 -5.4415 -25.8634 -3.8938 -41.4829 -2.8609 -14.5310 -22.8793 -33.1509 -16.6042 -22.6674 28.3543 -1431.2600 -1245.7727 -1051.7623 -56.0856 -29.7188 -62.6556 -118.3070 15.2071 -4.9037 -470.4939 -312.3037 -348.1969 57.6518 -36.6992 -53.9310 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-019 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF37 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0461425 RMSD=8.872e-09 Dipole=0.2005924,-1.2284425,-0.310381 Quadrupole=2.5632004,-4.7956495,2.2324491,6.9809628,-2.162731,2.2114177 PG=C01 [X(B1F3H18O9)] 0 1.3392171677 -0.7434353013 0.6848396564 0 1.0628805803 -1.7994202321 1.5939982664 0 2.3885647217 -1.162597326 -0.189061571 0 0.1914788247 -0.4825015555 -0.0792671034 0 2.5213563069 0.3976985114 1.863806738 0 -1.7939892756 1.2980665874 1.4256850769 0 2.1026578093 -0.4858729443 -1.8018531399 0 -1.5874292552 2.0424915425 -0.4341106492 0 -0.7820245027 0.6147892609 3.4526722691 0 -2.4758495751 0.4686752113 0.2741676497 0 0.243366941 0.9642862321 2.3424700335 0 2.4466224555 -0.0475446921 -3.2559367101 0 1.7915209632 1.7483306701 -1.4482207128 0 1.6285035861 1.8242872971 0.0809079644 0 -3.4230169271 -1.4353917419 -0.9424566886 0 -2.0862612669 -1.7854243835 -0.2198879513 0 -1.4677663371 -0.3571316319 -2.1200288669 0 -0.0736241209 0.0322852245 -2.7120383613 0 -0.0561604134 2.4620960799 -1.0005054318 0 -1.0686355961 1.6064234935 -1.9302353911 0 -1.1828508293 -3.8553352478 0.6221949801 0 -0.5030296904 -2.5789345703 1.1644420833 0 1.695302243 0.4889394494 1.3786369324 0 -2.3411456319 1.3771102949 0.6094355414 0 -0.6282446549 1.2122779806 2.7150159434 0 1.8373984462 0.1120176004 -2.5283854861 0 1.4823516169 2.3390308718 -0.73860276 0 -2.5445884046 -1.091035147 -0.7521270229 0 -1.0173978855 0.275944096 -2.7127153106 0 -1.0392668287 2.389091485 -1.2658991495 0 -1.3551124674 -2.9388931151 0.8567931717