Gaussian 16 GINC-CIBELES2-190 LAMSABHI Optimization acidity/ CONF2 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6744,-.0496,-.1987;-2.9824,-.5188,-.3907;-1.7193,1.3651,-.1821;-1.2102,-.4892,1.058;-.763,-.546,-1.211;-1.1604,-.5689,-2.0873;.5397,-2.7943,.5353;.0232,2.5114,.4194;.6469,.0109,1.9653;2.8981,-.8218,.041;2.5857,-.1498,-.5978;1.6447,1.0481,-1.6179;.8353,.5114,-1.5917;2.2712,-1.5591,-.0897;1.4917,1.707,-.9137;.959,2.6538,.5995;1.1938,1.9118,1.1961;.8403,-2.7013,-.3745;.2516,-2.0156,-.742;1.5257,.3851,2.0935;2.074,-.0685,1.4154; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141432/Gau-17132.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141432/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF2 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 5 5 5 7 8 9 10 10 10 11 12 12 14 15 16 17 18 20 2 3 4 5 6 13 19 18 16 20 11 14 21 12 13 15 18 16 17 20 19 21 1.4028 1.4155 1.41 1.4497 0.9625 1.9538 1.8463 0.9627 0.9636 0.9638 0.9784 0.9766 1.7707 1.8333 0.9715 0.9764 1.8529 1.8628 0.9805 1.8018 0.9756 0.983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 13 11 11 14 11 11 13 8 8 15 7 7 14 9 9 17 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 13 19 13 19 19 14 21 21 13 15 15 15 17 17 14 19 19 17 21 21 107.8357 108.9455 112.0948 108.1526 111.737 107.976 112.5985 117.7112 116.1456 99.9735 116.0545 91.7629 103.0712 93.7827 97.2514 92.963 96.8984 102.8757 92.9059 103.5615 92.3595 98.9349 103.6208 95.1935 95.4386 103.7487 98.6392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 10 5 10 12 16 5 10 10 5 10 12 16 5 10 11 13 14 15 17 19 21 11 13 14 15 17 19 21 12 12 18 16 20 18 20 12 12 18 16 20 18 20 4 8 3 1 1 9 1 4 8 3 1 1 9 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 167.4173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.2239 169.0971 168.0502 172.486 170.7936 173.0521 180.2265 173.0478 178.7611 174.3926 175.4517 181.6807 182.9812 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 2 2 2 3 3 3 4 4 4 1 1 6 6 19 19 1 1 6 6 13 13 14 14 21 21 11 11 21 21 11 11 14 14 11 11 13 13 8 8 15 15 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 18 18 18 18 18 18 12 12 12 12 18 18 18 18 20 20 20 20 16 16 16 16 20 20 20 20 6 13 19 6 13 19 6 13 19 11 15 11 15 11 15 7 14 7 14 7 14 13 15 13 15 7 19 7 19 9 17 9 17 8 17 8 17 9 21 9 21 39.2904 154.7916 -97.9579 -81.8891 33.6121 140.8626 159.2969 -85.202 22.0485 100.3773 3.4999 -136.4211 126.7015 -19.3578 -116.2352 -0.9956 -100.2168 -138.4449 122.3338 119.9022 20.6809 17.0924 119.9609 -79.9709 22.8976 -125.1332 -21.0919 -30.8772 73.1641 83.2022 -13.3627 -20.1304 -116.6953 -120.438 -16.8787 -27.1469 76.4124 5.0161 109.3176 -87.5591 16.7424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 296 A 286 A 448 296 667.5944722386 21 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= 286 RedAO= T EigKep= 2.21D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00279 0.00367 0.00382 0.00443 0.00627 0.00728 0.00932 0.01342 0.01523 0.01836 0.02266 0.02630 0.02942 0.03885 0.04286 0.04558 0.04868 0.05099 0.05343 0.05404 0.05888 0.06087 0.06208 0.06250 0.06506 0.06710 0.06880 0.07564 0.07629 0.08074 0.08246 0.08410 0.08975 0.09780 0.10191 0.10505 0.12152 0.20854 0.24981 0.25443 0.31164 0.41886 0.43277 0.43905 0.45672 0.47477 0.49467 0.49800 0.50820 0.51185 0.53041 0.54889 0.54932 0.55114 0.56836 0.82891 -9.40220724e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.67201 2.71001 2.69794 2.73287 1.82261 3.50472 3.39246 1.82386 1.83472 1.83554 1.85334 1.85196 3.47277 3.50181 1.85072 1.84710 3.49249 3.61057 1.85381 3.50077 1.85619 1.85552 1.88120 1.90312 1.95810 1.87457 1.95276 1.89186 1.95178 2.01920 2.00598 1.83683 2.00394 1.61756 1.79665 1.60766 1.66341 1.63053 1.72445 1.79569 1.55853 1.80081 1.59511 1.89301 1.82821 1.67577 1.59814 1.81046 1.74046 2.90372 3.06738 2.93180 2.85709 2.93054 3.09935 2.98799 3.17404 3.05669 3.09224 3.03912 3.07460 3.24769 3.18819 0.60675 2.70924 -1.71844 -1.51013 0.59236 2.44786 2.70921 -1.47148 0.38402 1.75989 0.03002 -2.34841 2.20491 -0.30939 -2.03926 0.21229 -1.70797 -2.12278 2.24014 2.28971 0.36945 0.33169 2.12744 -1.32504 0.47071 -2.31927 -0.46368 -0.70850 1.14709 1.34472 -0.27133 -0.45198 -2.06803 -2.08358 -0.27914 -0.44905 1.35539 0.05916 1.86672 -1.49232 0.31524 -0.00001 -0.00001 -0.00002 -0.00006 -0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00012 -0.00004 0.00002 -0.00013 0.00000 -0.00006 0.00011 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00037 -0.00001 0.00000 0.00000 -0.00008 0.00011 -0.00001 -0.00010 -0.00002 -0.00003 -0.00002 -0.00009 -0.00001 0.00000 0.00003 0.00008 -0.00008 -0.00003 0.00018 0.00041 -0.00047 0.00003 -0.00003 -0.00009 -0.00006 -0.00029 -0.00030 -0.00000 0.00001 0.00004 0.00019 0.00037 0.00007 -0.00028 0.00007 -0.00004 -0.00006 0.00021 -0.00004 0.00043 -0.00007 0.00013 0.00023 -0.00001 0.00025 0.00023 -0.00018 0.00017 -0.00015 0.00016 -0.00004 -0.00015 0.00031 0.00045 -0.00014 0.00032 0.00046 -0.00022 0.00025 0.00039 0.00008 0.00041 0.00022 0.00055 -0.00017 0.00016 0.00055 0.00021 0.00097 0.00063 0.00060 0.00026 -0.00010 -0.00015 -0.00006 -0.00010 -0.00025 -0.00016 -0.00031 -0.00023 0.00028 0.00022 0.00031 0.00025 -0.00001 0.00002 -0.00032 -0.00030 -0.00013 -0.00015 -0.00015 -0.00017 -0.00000 0.00000 -0.00002 -0.00010 -0.00001 0.00017 0.00016 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00008 0.00003 -0.00002 -0.00000 0.00007 -0.00031 0.00001 -0.00021 -0.00004 -0.00001 -0.00004 -0.00003 0.00002 -0.00001 0.00003 0.00002 0.00007 0.00003 0.00009 -0.00000 -0.00022 0.00002 0.00003 0.00011 0.00008 -0.00020 -0.00012 0.00004 0.00017 0.00000 0.00008 -0.00011 -0.00000 -0.00009 0.00007 0.00003 -0.00005 -0.00012 -0.00001 0.00001 -0.00005 -0.00001 -0.00029 0.00008 -0.00018 0.00013 0.00008 0.00024 -0.00012 -0.00011 -0.00003 -0.00016 -0.00009 0.00001 -0.00016 -0.00008 0.00002 -0.00018 -0.00011 -0.00001 0.00003 0.00017 0.00011 0.00025 -0.00011 0.00003 -0.00022 -0.00003 -0.00018 0.00002 -0.00017 0.00002 0.00013 0.00014 0.00005 0.00007 0.00003 -0.00002 0.00015 0.00009 0.00000 -0.00007 -0.00003 -0.00010 -0.00006 -0.00007 -0.00026 -0.00028 0.00010 0.00014 -0.00007 -0.00003 0.00012 -0.00003 0.00001 -0.00023 -0.00000 0.00011 0.00027 -0.00002 -0.00004 -0.00003 -0.00001 -0.00000 0.00029 0.00002 -0.00001 -0.00000 -0.00001 -0.00020 0.00000 -0.00031 -0.00005 -0.00004 -0.00006 -0.00012 0.00001 -0.00000 0.00007 0.00010 -0.00001 0.00000 0.00026 0.00041 -0.00070 0.00005 -0.00000 0.00002 0.00002 -0.00050 -0.00042 0.00004 0.00018 0.00005 0.00027 0.00026 0.00007 -0.00037 0.00014 -0.00002 -0.00011 0.00009 -0.00005 0.00044 -0.00012 0.00012 -0.00005 0.00006 0.00007 0.00036 -0.00010 0.00041 -0.00027 0.00005 -0.00007 -0.00031 0.00022 0.00046 -0.00030 0.00024 0.00048 -0.00040 0.00014 0.00038 0.00010 0.00058 0.00033 0.00080 -0.00029 0.00019 0.00033 0.00018 0.00079 0.00065 0.00042 0.00027 0.00003 -0.00000 -0.00000 -0.00003 -0.00022 -0.00019 -0.00017 -0.00014 0.00028 0.00015 0.00028 0.00014 -0.00006 -0.00006 -0.00058 -0.00057 -0.00003 -0.00001 -0.00022 -0.00020 2.67213 2.70998 2.69795 2.73264 1.82260 3.50483 3.39273 1.82384 1.83467 1.83550 1.85334 1.85195 3.47306 3.50183 1.85071 1.84710 3.49248 3.61037 1.85381 3.50046 1.85614 1.85548 1.88114 1.90300 1.95811 1.87457 1.95282 1.89196 1.95178 2.01920 2.00625 1.83724 2.00325 1.61762 1.79665 1.60768 1.66343 1.63003 1.72403 1.79573 1.55872 1.80085 1.59538 1.89327 1.82828 1.67540 1.59829 1.81045 1.74035 2.90381 3.06733 2.93224 2.85698 2.93066 3.09930 2.98806 3.17411 3.05705 3.09214 3.03953 3.07433 3.24773 3.18812 0.60643 2.70946 -1.71798 -1.51043 0.59260 2.44834 2.70882 -1.47134 0.38440 1.76000 0.03060 -2.34808 2.20571 -0.30967 -2.03907 0.21262 -1.70779 -2.12199 2.24078 2.29013 0.36972 0.33172 2.12744 -1.32505 0.47067 -2.31948 -0.46387 -0.70867 1.14695 1.34501 -0.27118 -0.45170 -2.06788 -2.08364 -0.27919 -0.44963 1.35482 0.05913 1.86670 -1.49253 0.31504 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000010 0.001336 0.000316 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.622291e-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 1 1 1 1 5 5 5 7 8 9 10 10 10 11 12 12 14 15 16 17 18 20 2 3 4 5 6 13 19 18 16 20 11 14 21 12 13 15 18 16 17 20 19 21 1.414 1.4341 1.4277 1.4462 0.9645 1.8546 1.7952 0.9651 0.9709 0.9713 0.9807 0.98 1.8377 1.8531 0.9794 0.9774 1.8481 1.9106 0.981 1.8525 0.9823 0.9819 -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|-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 2 2 2 3 3 4 1 1 1 6 6 13 11 11 14 11 11 13 8 8 15 7 7 14 9 9 17 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 13 19 13 19 19 14 21 21 13 15 15 15 17 17 14 19 19 17 21 21 107.7848 109.0409 112.1909 107.4052 111.8846 108.3958 111.829 115.6918 114.9344 105.2428 114.8174 92.6794 102.9403 92.1124 95.3066 93.4222 98.8034 102.8854 89.2974 103.1786 91.393 108.4616 104.7485 96.0143 91.5669 103.732 99.7212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 10 5 10 12 16 5 10 10 5 10 12 16 5 11 13 14 15 17 19 21 11 13 14 15 17 19 12 12 18 16 20 18 20 12 12 18 16 20 18 4 8 3 1 1 9 1 4 8 3 1 1 9 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 166.3711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.748 167.9798 163.6993 167.9075 177.5798 171.1995 181.8591 175.1355 177.1725 174.129 176.1618 186.0787 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 2 2 2 3 3 3 4 4 4 1 1 6 6 19 19 1 1 6 6 13 13 14 14 21 21 11 11 21 21 11 11 14 14 11 11 13 13 8 8 15 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 18 18 18 18 18 18 12 12 12 12 18 18 18 18 20 20 20 20 16 16 16 16 20 20 20 6 13 19 6 13 19 6 13 19 11 15 11 15 11 15 7 14 7 14 7 14 13 15 13 15 7 19 7 19 9 17 9 17 8 17 8 17 9 21 9 34.7641 155.2279 -98.4596 -86.5242 33.9396 140.2521 155.2265 -84.3096 22.0028 100.8345 1.7203 -134.554 126.3318 -17.7267 -116.8409 12.1634 -97.8597 -121.6264 128.3505 131.1909 21.1678 19.0046 121.8935 -75.9193 26.9696 -132.8842 -26.5668 -40.594 65.7234 77.047 -15.546 -25.8963 -118.4893 -119.3804 -15.9933 -25.7289 77.6581 3.3895 106.9551 -85.5035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0221643114 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6744,-.0496,-.1987;-2.9824,-.5188,-.3907;-1.7193,1.3651,-.1821;-1.2102,-.4892,1.058;-.763,-.546,-1.211;-1.1604,-.5689,-2.0873;.5397,-2.7943,.5353;.0232,2.5114,.4194;.6469,.0109,1.9653;2.8981,-.8218,.041;2.5857,-.1498,-.5978;1.6447,1.0481,-1.6179;.8353,.5114,-1.5917;2.2712,-1.5591,-.0897;1.4917,1.707,-.9137;.959,2.6538,.5995;1.1938,1.9118,1.1961;.8403,-2.7013,-.3745;.2516,-2.0156,-.742;1.5257,.3851,2.0935;2.074,-.0685,1.4154; 0.000000 1.402836 0.000000 1.415501 2.277717 0.000000 1.410021 2.289216 2.288107 0.000000 1.449738 2.366355 2.371785 2.313359 0.000000 2.024967 2.490161 2.771678 3.146724 0.962480 0.000000 3.601963 4.294226 4.787282 2.940880 3.130687 3.836754 0.000000 3.134110 4.344216 2.170776 3.306419 3.552989 4.143932 5.332004 0.000000 3.174091 4.359224 3.470458 2.126430 3.519435 4.474995 3.150433 3.005220 0.000000 4.643459 5.904155 5.114011 4.245374 3.879057 4.589648 3.114053 4.417974 3.076463 0.000000 4.279908 5.584174 4.582658 4.155188 3.427308 4.053032 3.530369 3.831816 3.217838 0.978411 0.000000 3.772943 5.036990 3.671270 4.204013 2.916068 3.271575 4.541054 2.986737 3.861412 2.796337 1.833295 0.000000 2.924655 4.132649 3.040005 3.493730 1.953843 2.322770 3.941991 2.950206 3.596983 2.949317 2.118707 0.971504 0.000000 4.225848 5.364030 4.948065 3.818604 3.389614 4.092209 2.216813 4.677760 3.053903 0.976642 1.530796 3.086323 2.933400 0.000000 3.690662 5.024499 3.310990 4.001370 3.201243 3.686514 4.823666 2.140196 3.446629 3.047051 2.178168 0.976437 1.523162 3.457497 0.000000 3.857517 5.155672 3.073326 3.846246 4.059780 4.700676 5.464537 0.963582 2.991244 4.018920 3.455381 2.822263 3.067011 4.466004 1.862782 0.000000 3.744224 5.085924 3.268737 3.400417 3.957737 4.740921 4.797065 1.527418 2.122367 3.422236 3.066861 2.977829 3.140270 3.855047 2.140506 0.980520 0.000000 3.658676 4.401854 4.808755 3.339188 2.813427 3.388706 0.962713 5.335768 3.587258 2.817858 3.099511 4.031308 3.435611 1.852928 4.488753 5.444285 4.886018 0.000000 2.805275 3.580861 3.953069 2.776133 1.846311 2.428224 1.523490 4.679137 3.404754 3.007047 2.991644 3.477624 2.729161 2.170819 3.927470 4.909481 4.479773 0.975620 0.000000 3.960294 5.226033 4.082774 3.053119 4.126082 5.060044 3.675411 3.095363 0.963772 2.748285 2.941586 3.771998 3.751450 3.016981 3.285103 2.774854 1.801782 4.010901 3.927703 0.000000 4.081209 5.388147 4.358533 3.330234 3.895400 4.793765 3.249329 3.442968 1.531506 1.770737 2.078796 3.260658 3.303543 2.127419 2.986049 3.052851 2.178268 3.414316 3.430222 0.983019 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7522,-.0147,-.0235;-3.0959,.3862,-.0649;-1.7233,-1.4113,.2047;-1.1604,.2378,-1.2782;-.9979,.7092,.9808;-1.5003,.8517,1.7893;.3936,2.7164,-.9778;.1355,-2.5162,.0136;.8167,-.2754,-1.8695;2.7703,1.0285,.1174;2.4164,.4538,.8257;1.4192,-.6181,1.9292;.593,-.1524,1.7184;2.0956,1.7309,.045;1.3871,-1.3958,1.3397;1.0923,-2.6202,-.0329;1.3606,-1.9751,-.7208;.5847,2.8003,-.0379;-.0091,2.1466,.3765;1.7224,-.6025,-1.8306;2.1599,-.0029,-1.1861; 0.9753783 0.6854733 0.5592680 -24.63446 -24.63144 -24.63142 -19.12238 -19.11710 -19.11699 -19.11296 -19.11066 -19.11064 -6.84008 -1.19091 -1.14630 -1.14324 -1.02116 -1.01433 -1.00586 -1.00236 -0.99540 -0.98778 -0.56610 -0.53174 -0.52731 -0.52487 -0.51963 -0.51807 -0.51561 -0.49326 -0.48829 -0.42962 -0.41399 -0.41125 -0.40962 -0.40520 -0.40124 -0.39663 -0.39422 -0.37791 -0.37516 -0.36003 -0.34691 -0.32192 -0.31917 -0.31628 -0.31570 -0.31029 -0.30929 -0.00215 0.02800 0.02999 0.03324 0.07809 0.08372 0.09005 0.09816 0.11376 0.13146 0.13563 0.14057 0.14821 0.15114 0.15615 0.16772 0.17903 0.18420 0.19203 0.20120 0.20697 0.21366 0.21607 0.22829 0.23095 0.24208 0.24582 0.25725 0.26013 0.26491 0.27198 0.27426 0.27557 0.27639 0.28258 0.28269 0.29318 0.29797 0.31502 0.31952 0.32465 0.34570 0.35681 0.37051 0.40370 0.41044 0.41674 0.43822 0.44939 0.47090 0.48654 0.49574 0.50060 0.51175 0.53057 0.53516 0.53750 0.54760 0.55880 0.56864 0.56985 0.58435 0.60015 0.63409 0.64621 0.65269 0.66639 0.67387 0.69770 0.77419 0.94659 0.96329 0.97078 0.97769 0.98823 0.99189 1.00577 1.01387 1.03707 1.04288 1.04393 1.06264 1.07035 1.08280 1.09527 1.10896 1.11979 1.13297 1.14460 1.18008 1.22724 1.25569 1.26790 1.29437 1.29922 1.30996 1.32476 1.34487 1.35796 1.36627 1.37216 1.38032 1.38688 1.39339 1.40360 1.41399 1.43053 1.43770 1.44980 1.45882 1.46298 1.47307 1.48003 1.49645 1.50534 1.51374 1.53899 1.54871 1.57760 1.60341 1.61371 1.63163 1.67934 1.69342 1.69936 1.73353 1.77156 1.78838 1.81703 1.82665 1.99662 2.03960 2.05529 2.08194 2.10470 2.12682 2.15659 2.18916 2.23430 2.29615 2.31894 2.33321 2.35343 2.39871 2.40500 2.42648 2.48837 2.62339 2.65547 2.66929 2.69678 2.72325 2.72833 2.73999 2.75989 2.76975 2.78869 2.80563 3.06491 3.08832 3.10604 3.12612 3.13256 3.14187 3.14756 3.15253 3.16049 3.16868 3.17916 3.22282 3.24113 3.32828 3.34406 3.35324 3.38304 3.38496 3.53495 3.67450 3.71632 3.73152 3.76120 3.78712 3.80468 3.80890 3.81660 3.83265 3.84658 3.85017 3.88237 3.89174 3.90841 3.92640 3.93335 3.95374 3.95874 3.97167 3.98920 4.11720 4.24453 4.26634 4.37185 4.66121 4.67010 5.02225 5.03928 5.04060 5.05607 5.09293 5.10960 5.31227 5.36648 5.40383 5.43839 5.44181 5.49836 5.58056 5.68084 5.69285 5.71459 5.75140 5.78288 6.30730 6.32725 6.33725 6.38843 6.42254 6.45039 6.45332 6.59306 6.61063 14.57790 49.90523 49.91246 49.92670 49.93380 49.95370 49.97858 66.83489 66.85396 66.85641 1-A. -2.2815 2.5541 0.7042 3.4964 -102.0352 -84.0329 -71.2634 -0.0775 -5.5437 -1.8330 -16.2580 1.7443 14.5138 -0.0775 -5.5437 -1.8330 -19.5309 4.9365 0.8924 -29.9486 -6.4256 9.2834 -34.6468 19.8701 -12.1561 -8.9214 -1587.7573 -1083.8839 -520.5506 -38.7388 -8.6752 29.2587 -43.0343 -19.7432 6.6237 -404.8249 -320.8394 -201.0756 -1.5804 -6.7321 17.6817 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5963,.0026,-.165;-2.9275,-.4463,-.3258;-1.6144,1.4365,-.1659;-1.1141,-.4176,1.1114;-.7149,-.5261,-1.1824;-1.1616,-.6156,-2.0326;.5212,-2.9917,.4288;-.0511,2.4361,.3564;.5587,.0293,1.8365;2.9471,-.8433,.0346;2.624,-.1637,-.5944;1.6185,1.0172,-1.6084;.8033,.4799,-1.5327;2.313,-1.5795,-.0928;1.4835,1.714,-.9364;.8592,2.6808,.5888;1.1383,1.9583,1.1908;.8612,-2.6761,-.4176;.2463,-1.9572,-.6818;1.4389,.3607,2.0791;2.038,-.0766,1.4357; 0.000000 1.413968 0.000000 1.434076 2.300998 0.000000 1.427691 2.314041 2.306459 0.000000 1.446171 2.373891 2.386220 2.330849 0.000000 2.014677 2.461705 2.810781 3.150579 0.964483 0.000000 3.715058 4.352180 4.952100 3.125082 3.194205 3.812516 0.000000 2.929401 4.128770 1.927657 3.137422 3.403350 4.031468 5.458294 0.000000 2.941226 4.129809 3.273000 1.877185 3.323328 4.283092 3.333111 2.890499 0.000000 4.625829 5.899033 5.103498 4.223113 3.872033 4.605048 3.264387 4.455020 3.116556 0.000000 4.245329 5.565107 4.550646 4.116747 3.409606 4.074652 3.669574 3.849536 3.195588 0.980747 0.000000 3.667197 4.945006 3.564915 4.113863 2.829911 3.251911 4.628779 2.943013 3.737223 2.815378 1.853078 0.000000 2.802956 4.028992 2.937443 3.387261 1.854619 2.304430 3.997321 2.850522 3.408028 2.967078 2.147025 0.979361 0.000000 4.217952 5.366680 4.952455 3.813883 3.386078 4.094437 2.340269 4.681448 3.064052 0.980013 1.533871 3.085872 2.931530 0.000000 3.606856 4.949376 3.204326 3.935114 3.148286 3.691206 4.993333 2.132520 3.373803 3.102434 2.223445 0.977443 1.530193 3.499631 0.000000 3.710899 4.995417 2.869984 3.710427 3.987367 4.671310 5.684775 0.970890 2.945740 4.133472 3.550415 2.858621 3.057458 4.552856 1.910629 0.000000 3.625085 4.961121 3.112973 3.274835 3.903697 4.722761 5.046162 1.529463 2.115120 3.529536 3.145977 2.992011 3.117027 3.942592 2.168866 0.980991 0.000000 3.644028 4.397175 4.806912 3.367667 2.773475 3.308434 0.965147 5.250349 3.534425 2.813328 3.074194 3.953813 3.347739 1.848146 4.464314 5.450652 4.913439 0.000000 2.739198 3.533071 3.904624 2.727119 1.795214 2.367804 1.542406 4.524095 3.222755 3.008105 2.979527 3.404265 2.640775 2.181944 3.882481 4.847828 4.431021 0.982254 0.000000 3.791704 5.049802 3.939653 2.839060 4.007867 4.961999 3.847608 3.081449 0.971324 2.811411 2.970975 3.749833 3.669293 3.040661 3.305589 2.817825 1.852527 3.973593 3.797086 0.000000 3.972029 5.281667 4.265598 3.187112 3.825617 4.749380 3.436936 3.441349 1.536357 1.837713 2.114692 3.261744 3.262788 2.161190 3.023346 3.116084 2.238362 3.402524 3.351276 0.981898 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6855,.1215,-.0092;-3.0047,.6272,-.0651;-1.7665,-1.2848,.26;-1.0725,.2767,-1.2892;-.8768,.8121,.9709;-1.3937,1.0744,1.7418;.6062,2.8905,-.9485;-.2079,-2.4061,.0887;.6376,-.3441,-1.752;2.8903,.7952,.0756;2.4823,.2573,.787;1.3389,-.681,1.9033;.5581,-.1471,1.6494;2.2802,1.5584,.0003;1.2344,-1.4899,1.3646;.708,-2.7144,-.0044;1.0715,-2.1281,-.7018;.8546,2.7343,-.029;.1874,2.0955,.3051;1.5207,-.7385,-1.8417;2.0781,-.2018,-1.2372; 0.9743199 0.7118997 0.5747961 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 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= 286 RedAO= T EigKep= 2.21D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 -8.97601002e-01 1.00486538e+00 2.77060188e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.005655434 -0.002332041 -0.005072193 -0.009710852 -0.003714883 -0.002162448 0.001254445 0.010367094 0.000590878 0.005026874 -0.002032334 0.009265343 0.004586063 -0.001481775 -0.001542965 -0.001412707 0.000301013 -0.000813704 -0.000968281 -0.001434877 0.002995645 -0.005350497 -0.000947397 -0.001211347 -0.005444237 -0.001944112 -0.001053250 0.003029302 -0.000068709 0.001416944 -0.000323168 0.001770121 -0.001940743 0.003185984 0.000287972 -0.002166500 -0.004792021 -0.003119884 0.000532389 -0.001247071 -0.002527400 -0.000599957 -0.000005044 0.002395934 0.001675516 0.002711450 0.002465365 -0.000873368 0.000835365 -0.001566848 0.001655735 0.002960844 -0.001881516 -0.000712214 -0.003290550 0.004302056 -0.001627868 0.001813690 0.002155137 0.002670141 0.001484975 -0.000992914 -0.001026036 0.010367094 0.003269791 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.148668011783 -783.148668532902 -0.000000521119 -783.148668532729 0.000000000173 -783.148668539093 -0.000000006364 -783.148668539146 -0.000000000053 -783.148668539143 0.000000000004 -783.148668539 6 7.806523689074e+02 -3.216444950900e+03 9.804317972906e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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) PT9805.300S Wed Jun 28 08:55:19 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.065993 -0.457640 -0.499602 -0.519941 -0.867729 0.327613 0.300807 0.321186 0.320238 -0.805656 0.383224 -0.777520 0.387468 0.398193 0.380752 -0.732229 0.399515 -0.691587 0.394914 -0.749427 0.421428 -1.00000 -24.64138 -24.63734 -24.63549 -19.12124 -19.11838 -19.11505 -19.11482 -19.11172 -19.10967 -6.85044 -1.19203 -1.15001 -1.14612 -1.01795 -1.01148 -1.00482 -0.99894 -0.99792 -0.98596 -0.57176 -0.53522 -0.52718 -0.52610 -0.51775 -0.51655 -0.51144 -0.49351 -0.48975 -0.43287 -0.41832 -0.41543 -0.41039 -0.40409 -0.40129 -0.39617 -0.39065 -0.38055 -0.37656 -0.36430 -0.35213 -0.32225 -0.31775 -0.31636 -0.31419 -0.31277 -0.30790 -0.00154 0.02873 0.03059 0.03374 0.07823 0.08380 0.09168 0.10004 0.11618 0.13296 0.13684 0.14208 0.15032 0.15215 0.15783 0.16843 0.17823 0.18754 0.19325 0.19889 0.20513 0.21399 0.21637 0.22715 0.23672 0.24064 0.24403 0.25605 0.25955 0.26338 0.26653 0.27191 0.27277 0.27800 0.28156 0.28824 0.29003 0.30142 0.31227 0.31536 0.32111 0.33933 0.34870 0.36228 0.38781 0.39833 0.40312 0.43934 0.45236 0.46773 0.48532 0.48997 0.49871 0.51809 0.52499 0.52977 0.53475 0.54926 0.55260 0.56274 0.57356 0.59036 0.59994 0.62839 0.64420 0.65657 0.66988 0.67377 0.69827 0.77367 0.93624 0.96238 0.97188 0.97293 0.98660 0.99137 1.00853 1.02015 1.03845 1.04158 1.05371 1.06060 1.07134 1.08787 1.10435 1.10929 1.12245 1.13724 1.15193 1.18218 1.23962 1.26364 1.26899 1.29200 1.29543 1.31319 1.32327 1.34604 1.35434 1.36472 1.37406 1.37738 1.38215 1.39150 1.40578 1.41233 1.41989 1.43462 1.44746 1.44901 1.45722 1.46775 1.48557 1.48674 1.50436 1.51300 1.52728 1.55389 1.58164 1.59762 1.61210 1.63302 1.67437 1.68876 1.69874 1.73567 1.76641 1.78244 1.81196 1.84096 1.98215 2.02711 2.04315 2.06353 2.10852 2.16849 2.20703 2.23612 2.24929 2.28878 2.30672 2.32397 2.37872 2.39653 2.40019 2.42877 2.48240 2.59285 2.63481 2.67243 2.70011 2.71805 2.72363 2.73472 2.74128 2.77161 2.77790 2.81642 3.06893 3.08795 3.09967 3.11991 3.12675 3.14129 3.14810 3.15203 3.15529 3.16694 3.17609 3.21154 3.23260 3.32903 3.32927 3.34972 3.38739 3.39138 3.52842 3.66621 3.72104 3.73282 3.76365 3.78826 3.80545 3.80675 3.81224 3.84142 3.84887 3.85306 3.87690 3.89382 3.90737 3.92533 3.94045 3.94431 3.95292 3.95865 3.97956 4.09927 4.21857 4.23651 4.35381 4.65139 4.65861 5.02067 5.03543 5.04314 5.05725 5.08953 5.10884 5.31162 5.36204 5.39221 5.42665 5.44633 5.48277 5.57429 5.66968 5.68962 5.72418 5.73226 5.76370 6.30635 6.32785 6.34288 6.38382 6.43271 6.45156 6.47377 6.61296 6.64638 14.54584 49.89840 49.90984 49.92311 49.92968 49.95157 49.97220 66.83008 66.84799 66.85510 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 B F F F O H H H H O H O H H H O H O H O H 1.061891 -0.448471 -0.500521 -0.511760 -0.855144 0.337266 0.308943 0.326912 0.322494 -0.790985 0.381202 -0.788919 0.403975 0.396023 0.367930 -0.738422 0.391536 -0.725488 0.411124 -0.754227 0.404640 -1.00000 -1.05132141e+00 1.45633845e+00 3.58993789e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6722 3.7016 0.9125 4.6557 -100.1902 -82.5352 -72.9887 -0.6493 -5.4297 -2.2974 -14.9521 2.7028 12.2493 -0.6493 -5.4297 -2.2974 -26.6196 28.9649 3.6936 -25.2178 -12.6345 6.4998 -32.2519 22.4476 -13.4786 -11.0161 -1540.2528 -1072.5399 -527.9988 -33.9507 -10.9376 10.9898 -54.8240 -16.9216 4.3597 -377.2526 -302.3186 -201.3380 -0.0308 -13.3953 17.1550 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1486685 3.967E-9 1.894E-5 -11.6616695,2.8918169,8.7698526,0.6042706,2.126998,-3.0333054 C01 [X(B1F3H11O6)] -1.049154 -1.3151603 -0.7243647 0.000057432 -0.000019439 -0.000035671 0.000007818 0.000010141 0.000004839 -0.000007741 -0.000011566 0.000003207 -0.000014409 0.000005516 -0.000016989 -0.000048274 0.000044862 0.000039168 0.000008768 -0.000018055 0.000001763 0.000006423 0.000004292 -0.000015566 0.000019194 0.000009472 0.000008697 0.000017454 0.000012963 0.000003321 -0.000015094 0.000004401 -0.000003276 0.000002241 -0.000012912 0.000009570 -0.000024264 0.000027948 -0.000001613 0.000022981 -0.000005896 0.000004611 0.000006779 0.000009388 -0.000003796 0.000014914 -0.000007218 0.000004844 -0.000015902 -0.000023307 -0.000013410 -0.000007297 0.000005680 0.000005660 -0.000030606 0.000012394 0.000009137 0.000025909 -0.000035027 -0.000006055 -0.000010738 -0.000031293 -0.000012528 -0.000015587 0.000017654 0.000014089 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5963,.0026,-.165;-2.9275,-.4463,-.3258;-1.6144,1.4365,-.1659;-1.1141,-.4176,1.1114;-.7149,-.5261,-1.1824;-1.1616,-.6156,-2.0326;.5212,-2.9917,.4288;-.0511,2.4361,.3564;.5587,.0293,1.8365;2.9471,-.8433,.0346;2.624,-.1637,-.5944;1.6185,1.0172,-1.6084;.8033,.4799,-1.5327;2.313,-1.5795,-.0928;1.4835,1.714,-.9364;.8592,2.6808,.5888;1.1383,1.9583,1.1908;.8612,-2.6761,-.4176;.2463,-1.9572,-.6818;1.4389,.3607,2.0791;2.038,-.0766,1.4357; Gaussian 16 GINC-CIBELES2-190 LAMSABHI Optimization acidity/ CONF2 water EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5963,.0026,-.165;-2.9275,-.4463,-.3258;-1.6144,1.4365,-.1659;-1.1141,-.4176,1.1114;-.7149,-.5261,-1.1824;-1.1616,-.6156,-2.0326;.5212,-2.9917,.4288;-.0511,2.4361,.3564;.5587,.0293,1.8365;2.9471,-.8433,.0346;2.624,-.1637,-.5944;1.6185,1.0172,-1.6084;.8033,.4799,-1.5327;2.313,-1.5795,-.0928;1.4835,1.714,-.9364;.8592,2.6808,.5888;1.1383,1.9583,1.1908;.8612,-2.6761,-.4176;.2463,-1.9572,-.6818;1.4389,.3607,2.0791;2.038,-.0766,1.4357; Optimization acidity/ CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/water/CONF2/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 1 1 1 1 5 5 5 7 8 9 10 10 10 11 12 12 14 15 16 17 18 20 2 3 4 5 6 13 19 18 16 20 11 14 21 12 13 15 18 16 17 20 19 21 1.414 1.4341 1.4277 1.4462 0.9645 1.8546 1.7952 0.9651 0.9709 0.9713 0.9807 0.98 1.8377 1.8531 0.9794 0.9774 1.8481 1.9106 0.981 1.8525 0.9823 0.9819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 6 13 11 11 14 11 11 13 8 8 15 7 7 14 9 9 17 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 13 19 13 19 19 14 21 21 13 15 15 15 17 17 14 19 19 17 21 21 107.7848 109.0409 112.1909 107.4052 111.8846 108.3958 111.829 115.6918 114.9344 105.2428 114.8174 92.6794 102.9403 92.1124 95.3066 93.4222 98.8034 102.8854 89.2974 103.1786 91.393 108.4616 104.7485 96.0143 91.5669 103.732 99.7212 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 10 5 10 12 16 5 10 10 5 10 12 16 5 10 11 13 14 15 17 19 21 11 13 14 15 17 19 21 12 12 18 16 20 18 20 12 12 18 16 20 18 20 4 8 3 1 1 9 1 4 8 3 1 1 9 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 166.3711 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.748 167.9798 163.6993 167.9075 177.5798 171.1995 181.8591 175.1355 177.1725 174.129 176.1618 186.0787 182.6699 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 2 2 2 3 3 3 4 4 4 1 1 6 6 19 19 1 1 6 6 13 13 14 14 21 21 11 11 21 21 11 11 14 14 11 11 13 13 8 8 15 15 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 18 18 18 18 18 18 12 12 12 12 18 18 18 18 20 20 20 20 16 16 16 16 20 20 20 20 6 13 19 6 13 19 6 13 19 11 15 11 15 11 15 7 14 7 14 7 14 13 15 13 15 7 19 7 19 9 17 9 17 8 17 8 17 9 21 9 21 34.7641 155.2279 -98.4596 -86.5242 33.9396 140.2521 155.2265 -84.3096 22.0028 100.8345 1.7203 -134.554 126.3318 -17.7267 -116.8409 12.1634 -97.8597 -121.6264 128.3505 131.1909 21.1678 19.0046 121.8935 -75.9193 26.9696 -132.8842 -26.5668 -40.594 65.7234 77.047 -15.546 -25.8963 -118.4893 -119.3804 -15.9933 -25.7289 77.6581 3.3895 106.9551 -85.5035 18.0622 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00058 0.00129 0.00199 0.00248 0.00313 0.00357 0.00423 0.00502 0.00549 0.00565 0.00758 0.00815 0.00826 0.00939 0.01021 0.01050 0.01099 0.01156 0.01262 0.01351 0.01437 0.01595 0.01640 0.01701 0.01823 0.01861 0.02154 0.02859 0.03003 0.03709 0.04593 0.05518 0.05858 0.06473 0.06835 0.07153 0.07685 0.08065 0.16084 0.17961 0.19125 0.25044 0.25746 0.34172 0.38178 0.40924 0.42683 0.44465 0.44750 0.45791 0.46572 0.47379 0.49304 0.49605 0.52673 0.52690 0.62266 Angle between quadratic step and forces= 71.81 degrees. 1 2 0.00088441 0.00000099 0.00000074 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.67201 2.71001 2.69794 2.73287 1.82261 3.50472 3.39246 1.82386 1.83472 1.83554 1.85334 1.85196 3.47277 3.50181 1.85072 1.84710 3.49249 3.61057 1.85381 3.50077 1.85619 1.85552 1.88120 1.90312 1.95810 1.87457 1.95276 1.89186 1.95178 2.01920 2.00598 1.83683 2.00394 1.61756 1.79665 1.60766 1.66341 1.63053 1.72445 1.79569 1.55853 1.80081 1.59511 1.89301 1.82821 1.67577 1.59814 1.81046 1.74046 2.90372 3.06738 2.93180 2.85709 2.93054 3.09935 2.98799 3.17404 3.05669 3.09224 3.03912 3.07460 3.24769 3.18819 0.60675 2.70924 -1.71844 -1.51013 0.59236 2.44786 2.70921 -1.47148 0.38402 1.75989 0.03002 -2.34841 2.20491 -0.30939 -2.03926 0.21229 -1.70797 -2.12278 2.24014 2.28971 0.36945 0.33169 2.12744 -1.32504 0.47071 -2.31927 -0.46368 -0.70850 1.14709 1.34472 -0.27133 -0.45198 -2.06803 -2.08358 -0.27914 -0.44905 1.35539 0.05916 1.86672 -1.49232 0.31524 -0.00001 -0.00001 -0.00002 -0.00006 -0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00027 -0.00002 0.00045 0.00060 -0.00003 -0.00005 -0.00005 -0.00007 -0.00004 -0.00024 0.00083 -0.00005 0.00004 0.00043 -0.00162 -0.00002 0.00031 -0.00009 -0.00004 -0.00008 -0.00009 0.00001 -0.00011 0.00006 0.00020 0.00008 0.00006 0.00038 0.00113 -0.00251 0.00107 0.00016 0.00087 0.00069 -0.00132 -0.00120 0.00007 0.00042 0.00002 0.00130 -0.00036 0.00001 -0.00103 -0.00030 -0.00002 -0.00109 0.00004 -0.00046 0.00037 0.00038 -0.00014 -0.00048 0.00039 -0.00051 -0.00000 0.00053 0.00092 -0.00063 0.00025 -0.00042 -0.00265 -0.00104 0.00060 -0.00260 -0.00099 0.00065 -0.00263 -0.00102 0.00062 0.00050 0.00196 0.00148 0.00294 -0.00052 0.00094 -0.00100 -0.00015 0.00108 0.00192 -0.00031 0.00053 0.00041 0.00029 -0.00033 -0.00045 -0.00025 -0.00063 0.00071 0.00032 -0.00047 -0.00004 -0.00071 -0.00028 0.00031 0.00017 -0.00103 -0.00117 0.00033 0.00028 -0.00018 -0.00023 0.00003 0.00001 0.00000 -0.00027 -0.00002 0.00045 0.00060 -0.00003 -0.00005 -0.00005 -0.00007 -0.00004 -0.00024 0.00083 -0.00005 0.00004 0.00043 -0.00162 -0.00002 0.00031 -0.00009 -0.00004 -0.00008 -0.00009 0.00001 -0.00011 0.00006 0.00020 0.00008 0.00005 0.00038 0.00113 -0.00251 0.00107 0.00016 0.00087 0.00069 -0.00132 -0.00120 0.00006 0.00042 0.00002 0.00130 -0.00036 0.00001 -0.00103 -0.00030 -0.00002 -0.00109 0.00004 -0.00046 0.00037 0.00038 -0.00014 -0.00048 0.00039 -0.00051 -0.00000 0.00053 0.00092 -0.00063 0.00025 -0.00042 -0.00265 -0.00104 0.00060 -0.00260 -0.00099 0.00065 -0.00263 -0.00102 0.00062 0.00050 0.00196 0.00148 0.00294 -0.00052 0.00094 -0.00100 -0.00015 0.00108 0.00192 -0.00031 0.00053 0.00041 0.00029 -0.00034 -0.00045 -0.00025 -0.00063 0.00071 0.00032 -0.00047 -0.00004 -0.00071 -0.00028 0.00031 0.00017 -0.00103 -0.00117 0.00033 0.00028 -0.00018 -0.00023 2.67205 2.71002 2.69795 2.73259 1.82259 3.50517 3.39306 1.82383 1.83467 1.83549 1.85327 1.85192 3.47254 3.50264 1.85068 1.84714 3.49292 3.60894 1.85378 3.50108 1.85610 1.85548 1.88112 1.90303 1.95811 1.87447 1.95281 1.89206 1.95186 2.01926 2.00636 1.83796 2.00143 1.61863 1.79681 1.60853 1.66411 1.62920 1.72325 1.79575 1.55896 1.80083 1.59641 1.89265 1.82822 1.67474 1.59784 1.81045 1.73937 2.90376 3.06692 2.93217 2.85747 2.93040 3.09887 2.98838 3.17353 3.05669 3.09277 3.04005 3.07397 3.24794 3.18777 0.60409 2.70820 -1.71785 -1.51273 0.59137 2.44851 2.70658 -1.47250 0.38464 1.76039 0.03198 -2.34693 2.20784 -0.30991 -2.03832 0.21129 -1.70812 -2.12170 2.24206 2.28940 0.36998 0.33210 2.12773 -1.32538 0.47026 -2.31952 -0.46431 -0.70779 1.14741 1.34426 -0.27137 -0.45268 -2.06831 -2.08327 -0.27897 -0.45008 1.35422 0.05949 1.86700 -1.49250 0.31501 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000010 0.004102 0.000885 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.464534e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 672.2265512598 21 21 21 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) -0.0226820210 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.413968 0.000000 1.434076 2.300998 0.000000 1.427691 2.314041 2.306459 0.000000 1.446171 2.373891 2.386220 2.330849 0.000000 2.014677 2.461705 2.810781 3.150579 0.964483 0.000000 3.715058 4.352180 4.952100 3.125082 3.194205 3.812516 0.000000 2.929401 4.128770 1.927657 3.137422 3.403350 4.031468 5.458294 0.000000 2.941226 4.129809 3.273000 1.877185 3.323328 4.283092 3.333111 2.890499 0.000000 4.625829 5.899033 5.103498 4.223113 3.872033 4.605048 3.264387 4.455020 3.116556 0.000000 4.245329 5.565107 4.550646 4.116747 3.409606 4.074652 3.669574 3.849536 3.195588 0.980747 0.000000 3.667197 4.945006 3.564915 4.113863 2.829911 3.251911 4.628779 2.943013 3.737223 2.815378 1.853078 0.000000 2.802956 4.028992 2.937443 3.387261 1.854619 2.304430 3.997321 2.850522 3.408028 2.967078 2.147025 0.979361 0.000000 4.217952 5.366680 4.952455 3.813883 3.386078 4.094437 2.340269 4.681448 3.064052 0.980013 1.533871 3.085872 2.931530 0.000000 3.606856 4.949376 3.204326 3.935114 3.148286 3.691206 4.993333 2.132520 3.373803 3.102434 2.223445 0.977443 1.530193 3.499631 0.000000 3.710899 4.995417 2.869984 3.710427 3.987367 4.671310 5.684775 0.970890 2.945740 4.133472 3.550415 2.858621 3.057458 4.552856 1.910629 0.000000 3.625085 4.961121 3.112973 3.274835 3.903697 4.722761 5.046162 1.529463 2.115120 3.529536 3.145977 2.992011 3.117027 3.942592 2.168866 0.980991 0.000000 3.644028 4.397175 4.806912 3.367667 2.773475 3.308434 0.965147 5.250349 3.534425 2.813328 3.074194 3.953813 3.347739 1.848146 4.464314 5.450652 4.913439 0.000000 2.739198 3.533071 3.904624 2.727119 1.795214 2.367804 1.542406 4.524095 3.222755 3.008105 2.979527 3.404265 2.640775 2.181944 3.882481 4.847828 4.431021 0.982254 0.000000 3.791704 5.049802 3.939653 2.839060 4.007867 4.961999 3.847608 3.081449 0.971324 2.811411 2.970975 3.749833 3.669293 3.040661 3.305589 2.817825 1.852527 3.973593 3.797086 0.000000 3.972029 5.281667 4.265598 3.187112 3.825617 4.749380 3.436936 3.441349 1.536357 1.837713 2.114692 3.261744 3.262788 2.161190 3.023346 3.116084 2.238362 3.402524 3.351276 0.981898 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6855,.1215,-.0092;-3.0047,.6272,-.0651;-1.7665,-1.2848,.26;-1.0725,.2767,-1.2892;-.8768,.8121,.9709;-1.3937,1.0744,1.7418;.6062,2.8905,-.9485;-.2079,-2.4061,.0887;.6376,-.3441,-1.752;2.8903,.7952,.0756;2.4823,.2573,.787;1.3389,-.681,1.9033;.5581,-.1471,1.6494;2.2802,1.5584,.0003;1.2344,-1.4899,1.3646;.708,-2.7144,-.0044;1.0715,-2.1281,-.7018;.8546,2.7343,-.029;.1874,2.0955,.3051;1.5207,-.7385,-1.8417;2.0781,-.2018,-1.2372; 0.9743199 0.7118997 0.5747961 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= 286 RedAO= T EigKep= 2.21D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.148668539146 -783.148668539 1 7.806523649036e+02 -3.216444939021e+03 9.804317894154e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.24D+01 1.25D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 1.88D+00 1.69D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 3.56D-02 2.21D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.30D-04 9.64D-04. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 2.62D-07 5.67D-05. 44 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 3.90D-10 1.98D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 3.21D-13 7.05D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 3.72D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 368 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.911 0.237 86.011 -1.007 -1.074 83.489 81.117 -0.333 80.181 -1.292 -1.385 78.548 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3515.400S Wed Jun 28 09:02:40 2023 -24.64138 -24.63734 -24.63549 -19.12124 -19.11838 -19.11505 -19.11482 -19.11172 -19.10967 -6.85044 -1.19203 -1.15001 -1.14612 -1.01795 -1.01148 -1.00482 -0.99894 -0.99792 -0.98596 -0.57176 -0.53522 -0.52718 -0.52610 -0.51775 -0.51655 -0.51144 -0.49351 -0.48975 -0.43287 -0.41832 -0.41543 -0.41039 -0.40409 -0.40129 -0.39617 -0.39065 -0.38055 -0.37656 -0.36430 -0.35213 -0.32225 -0.31775 -0.31636 -0.31419 -0.31277 -0.30790 -0.00154 0.02873 0.03059 0.03374 0.07823 0.08380 0.09168 0.10004 0.11618 0.13296 0.13684 0.14208 0.15032 0.15215 0.15783 0.16843 0.17823 0.18754 0.19325 0.19889 0.20513 0.21399 0.21637 0.22715 0.23672 0.24064 0.24403 0.25605 0.25955 0.26338 0.26653 0.27191 0.27277 0.27800 0.28156 0.28824 0.29003 0.30142 0.31227 0.31536 0.32111 0.33933 0.34870 0.36228 0.38781 0.39833 0.40312 0.43934 0.45236 0.46773 0.48532 0.48997 0.49871 0.51809 0.52499 0.52977 0.53475 0.54926 0.55260 0.56274 0.57356 0.59036 0.59994 0.62839 0.64420 0.65657 0.66988 0.67377 0.69827 0.77367 0.93624 0.96238 0.97188 0.97293 0.98660 0.99137 1.00853 1.02015 1.03845 1.04158 1.05371 1.06060 1.07134 1.08787 1.10435 1.10929 1.12245 1.13724 1.15193 1.18218 1.23962 1.26364 1.26899 1.29200 1.29543 1.31319 1.32327 1.34604 1.35434 1.36472 1.37406 1.37738 1.38215 1.39150 1.40578 1.41233 1.41989 1.43462 1.44746 1.44901 1.45722 1.46775 1.48557 1.48674 1.50436 1.51300 1.52728 1.55389 1.58164 1.59762 1.61210 1.63302 1.67437 1.68876 1.69874 1.73567 1.76641 1.78244 1.81196 1.84096 1.98215 2.02711 2.04315 2.06353 2.10852 2.16849 2.20703 2.23612 2.24929 2.28878 2.30672 2.32397 2.37872 2.39653 2.40019 2.42877 2.48240 2.59285 2.63481 2.67243 2.70011 2.71805 2.72363 2.73472 2.74128 2.77161 2.77790 2.81642 3.06893 3.08795 3.09967 3.11991 3.12675 3.14129 3.14810 3.15203 3.15529 3.16694 3.17609 3.21154 3.23260 3.32903 3.32927 3.34972 3.38739 3.39138 3.52842 3.66621 3.72104 3.73282 3.76365 3.78826 3.80545 3.80675 3.81224 3.84142 3.84887 3.85306 3.87690 3.89382 3.90737 3.92533 3.94045 3.94431 3.95292 3.95865 3.97956 4.09927 4.21857 4.23651 4.35381 4.65139 4.65861 5.02067 5.03543 5.04314 5.05725 5.08953 5.10884 5.31162 5.36204 5.39221 5.42665 5.44633 5.48277 5.57429 5.66968 5.68962 5.72418 5.73226 5.76370 6.30635 6.32785 6.34288 6.38382 6.43271 6.45156 6.47377 6.61296 6.64638 14.54584 49.89840 49.90984 49.92311 49.92968 49.95157 49.97220 66.83008 66.84799 66.85510 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 B F F F O H H H H O H O H H H O H O H O H 1.061891 -0.448471 -0.500521 -0.511760 -0.855144 0.337266 0.308943 0.326912 0.322494 -0.790985 0.381202 -0.788919 0.403975 0.396023 0.367930 -0.738422 0.391536 -0.725488 0.411124 -0.754227 0.404640 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 1.061891 -0.448471 -0.500521 -0.511760 -0.517878 -0.013759 -0.017014 -0.019973 -0.005421 -0.027093 -1.00000 -1.05132130e+00 1.45633843e+00 3.58993791e-01 8.59108143e+01 2.37202297e-01 8.60114140e+01 -1.00670282e+00 -1.07445821e+00 8.34889203e+01 -13.9746 -0.0016 -0.0013 -0.0006 5.7525 16.3745 31.0566 48.6424 56.2135 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 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-0.000023307 -0.000013410 -0.000007297 0.000005680 0.000005663 -0.000030618 0.000012403 0.000009155 0.000025918 -0.000035042 -0.000006048 -0.000010742 -0.000031305 -0.000012553 -0.000015603 0.000017665 0.000014109 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5963,.0026,-.165;-2.9275,-.4463,-.3258;-1.6144,1.4365,-.1659;-1.1141,-.4176,1.1114;-.7149,-.5261,-1.1824;-1.1616,-.6156,-2.0326;.5212,-2.9917,.4288;-.0511,2.4361,.3564;.5587,.0293,1.8365;2.9471,-.8433,.0346;2.624,-.1637,-.5944;1.6185,1.0172,-1.6084;.8033,.4799,-1.5327;2.313,-1.5795,-.0928;1.4835,1.714,-.9364;.8592,2.6808,.5888;1.1383,1.9583,1.1908;.8612,-2.6761,-.4176;.2463,-1.9572,-.6818;1.4389,.3607,2.0791;2.038,-.0766,1.4357; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5963,.0026,-.165;-2.9275,-.4463,-.3258;-1.6144,1.4365,-.1659;-1.1141,-.4176,1.1114;-.7149,-.5261,-1.1824;-1.1616,-.6156,-2.0326;.5212,-2.9917,.4288;-.0511,2.4361,.3564;.5587,.0293,1.8365;2.9471,-.8433,.0346;2.624,-.1637,-.5944;1.6185,1.0172,-1.6084;.8033,.4799,-1.5327;2.313,-1.5795,-.0928;1.4835,1.714,-.9364;.8592,2.6808,.5888;1.1383,1.9583,1.1908;.8612,-2.6761,-.4176;.2463,-1.9572,-.6818;1.4389,.3607,2.0791;2.038,-.0766,1.4357; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 672.2265512598 21 21 21 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) -0.0226820210 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413968 0.000000 1.434076 2.300998 0.000000 1.427691 2.314041 2.306459 0.000000 1.446171 2.373891 2.386220 2.330849 0.000000 2.014677 2.461705 2.810781 3.150579 0.964483 0.000000 3.715058 4.352180 4.952100 3.125082 3.194205 3.812516 0.000000 2.929401 4.128770 1.927657 3.137422 3.403350 4.031468 5.458294 0.000000 2.941226 4.129809 3.273000 1.877185 3.323328 4.283092 3.333111 2.890499 0.000000 4.625829 5.899033 5.103498 4.223113 3.872033 4.605048 3.264387 4.455020 3.116556 0.000000 4.245329 5.565107 4.550646 4.116747 3.409606 4.074652 3.669574 3.849536 3.195588 0.980747 0.000000 3.667197 4.945006 3.564915 4.113863 2.829911 3.251911 4.628779 2.943013 3.737223 2.815378 1.853078 0.000000 2.802956 4.028992 2.937443 3.387261 1.854619 2.304430 3.997321 2.850522 3.408028 2.967078 2.147025 0.979361 0.000000 4.217952 5.366680 4.952455 3.813883 3.386078 4.094437 2.340269 4.681448 3.064052 0.980013 1.533871 3.085872 2.931530 0.000000 3.606856 4.949376 3.204326 3.935114 3.148286 3.691206 4.993333 2.132520 3.373803 3.102434 2.223445 0.977443 1.530193 3.499631 0.000000 3.710899 4.995417 2.869984 3.710427 3.987367 4.671310 5.684775 0.970890 2.945740 4.133472 3.550415 2.858621 3.057458 4.552856 1.910629 0.000000 3.625085 4.961121 3.112973 3.274835 3.903697 4.722761 5.046162 1.529463 2.115120 3.529536 3.145977 2.992011 3.117027 3.942592 2.168866 0.980991 0.000000 3.644028 4.397175 4.806912 3.367667 2.773475 3.308434 0.965147 5.250349 3.534425 2.813328 3.074194 3.953813 3.347739 1.848146 4.464314 5.450652 4.913439 0.000000 2.739198 3.533071 3.904624 2.727119 1.795214 2.367804 1.542406 4.524095 3.222755 3.008105 2.979527 3.404265 2.640775 2.181944 3.882481 4.847828 4.431021 0.982254 0.000000 3.791704 5.049802 3.939653 2.839060 4.007867 4.961999 3.847608 3.081449 0.971324 2.811411 2.970975 3.749833 3.669293 3.040661 3.305589 2.817825 1.852527 3.973593 3.797086 0.000000 3.972029 5.281667 4.265598 3.187112 3.825617 4.749380 3.436936 3.441349 1.536357 1.837713 2.114692 3.261744 3.262788 2.161190 3.023346 3.116084 2.238362 3.402524 3.351276 0.981898 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6855,.1215,-.0092;-3.0047,.6272,-.0651;-1.7665,-1.2848,.26;-1.0725,.2767,-1.2892;-.8768,.8121,.9709;-1.3937,1.0744,1.7418;.6062,2.8905,-.9485;-.2079,-2.4061,.0887;.6376,-.3441,-1.752;2.8903,.7952,.0756;2.4823,.2573,.787;1.3389,-.681,1.9033;.5581,-.1471,1.6494;2.2802,1.5584,.0003;1.2344,-1.4899,1.3646;.708,-2.7144,-.0044;1.0715,-2.1281,-.7018;.8546,2.7343,-.029;.1874,2.0955,.3051;1.5207,-.7385,-1.8417;2.0781,-.2018,-1.2372; 0.9743199 0.7118997 0.5747961 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= 286 RedAO= T EigKep= 2.21D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.148668539172 -783.148668539 1 7.806523707909e+02 -3.216444941239e+03 9.804317857462e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT67.700S Wed Jun 28 09:02:49 2023 -24.64138 -24.63734 -24.63549 -19.12124 -19.11838 -19.11505 -19.11482 -19.11172 -19.10967 -6.85044 -1.19203 -1.15001 -1.14612 -1.01795 -1.01148 -1.00482 -0.99894 -0.99792 -0.98596 -0.57176 -0.53522 -0.52718 -0.52610 -0.51775 -0.51655 -0.51144 -0.49351 -0.48975 -0.43287 -0.41832 -0.41543 -0.41039 -0.40409 -0.40129 -0.39617 -0.39065 -0.38055 -0.37656 -0.36430 -0.35213 -0.32225 -0.31775 -0.31636 -0.31419 -0.31277 -0.30790 -0.00154 0.02873 0.03059 0.03374 0.07823 0.08380 0.09168 0.10004 0.11618 0.13296 0.13684 0.14208 0.15032 0.15215 0.15783 0.16843 0.17823 0.18754 0.19325 0.19889 0.20513 0.21399 0.21637 0.22715 0.23672 0.24064 0.24403 0.25605 0.25955 0.26338 0.26653 0.27191 0.27277 0.27800 0.28156 0.28824 0.29003 0.30142 0.31227 0.31536 0.32111 0.33933 0.34870 0.36228 0.38781 0.39833 0.40312 0.43934 0.45236 0.46773 0.48532 0.48997 0.49871 0.51809 0.52499 0.52977 0.53475 0.54926 0.55260 0.56274 0.57356 0.59036 0.59994 0.62839 0.64420 0.65657 0.66988 0.67377 0.69827 0.77367 0.93624 0.96238 0.97188 0.97293 0.98660 0.99137 1.00853 1.02015 1.03845 1.04158 1.05371 1.06060 1.07134 1.08787 1.10435 1.10929 1.12245 1.13724 1.15193 1.18218 1.23962 1.26364 1.26899 1.29200 1.29543 1.31319 1.32327 1.34604 1.35434 1.36472 1.37406 1.37738 1.38215 1.39150 1.40578 1.41233 1.41989 1.43462 1.44746 1.44901 1.45722 1.46775 1.48557 1.48674 1.50436 1.51300 1.52728 1.55389 1.58164 1.59762 1.61210 1.63302 1.67437 1.68876 1.69874 1.73567 1.76641 1.78244 1.81196 1.84096 1.98215 2.02711 2.04315 2.06353 2.10852 2.16849 2.20703 2.23612 2.24929 2.28878 2.30672 2.32397 2.37872 2.39653 2.40019 2.42877 2.48240 2.59285 2.63481 2.67243 2.70011 2.71805 2.72363 2.73472 2.74128 2.77161 2.77790 2.81642 3.06893 3.08795 3.09967 3.11991 3.12675 3.14129 3.14810 3.15203 3.15529 3.16694 3.17609 3.21154 3.23260 3.32903 3.32927 3.34972 3.38739 3.39138 3.52842 3.66621 3.72104 3.73282 3.76365 3.78826 3.80545 3.80675 3.81224 3.84142 3.84887 3.85306 3.87690 3.89382 3.90737 3.92533 3.94045 3.94431 3.95292 3.95865 3.97956 4.09927 4.21857 4.23651 4.35381 4.65139 4.65861 5.02067 5.03543 5.04314 5.05725 5.08953 5.10884 5.31162 5.36204 5.39221 5.42665 5.44633 5.48277 5.57429 5.66968 5.68962 5.72418 5.73226 5.76370 6.30635 6.32785 6.34288 6.38382 6.43271 6.45156 6.47377 6.61296 6.64638 14.54584 49.89840 49.90984 49.92311 49.92968 49.95157 49.97220 66.83008 66.84799 66.85510 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 B F F F O H H H H O H O H H H O H O H O H 1.061891 -0.448471 -0.500521 -0.511760 -0.855144 0.337266 0.308943 0.326912 0.322494 -0.790985 0.381202 -0.788919 0.403975 0.396023 0.367930 -0.738422 0.391536 -0.725488 0.411124 -0.754228 0.404640 -1.00000 -2.6722 3.7016 0.9125 4.6557 -100.1902 -82.5352 -72.9887 -0.6493 -5.4297 -2.2974 -14.9521 2.7028 12.2493 -0.6493 -5.4297 -2.2974 -26.6196 28.9649 3.6936 -25.2178 -12.6345 6.4998 -32.2519 22.4476 -13.4786 -11.0161 -1540.2528 -1072.5398 -527.9987 -33.9507 -10.9376 10.9898 -54.8240 -16.9216 4.3597 -377.2526 -302.3186 -201.3380 -0.0308 -13.3953 17.1550 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-190 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF2 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1486685 RMSD=1.175e-09 Dipole=-1.0491541,-1.3151602,-0.7243647 Quadrupole=-11.6616689,2.8918168,8.7698521,0.6042707,2.1269984,-3.0333058 PG=C01 [X(B1F3H11O6)] 0 -1.5963195869 0.0025737645 -0.164987868 0 -2.9274746397 -0.4462691266 -0.3258358848 0 -1.6144335564 1.4365347376 -0.1659471545 0 -1.1141373609 -0.4175775705 1.1114424714 0 -0.7149459304 -0.5260604018 -1.1824047768 0 -1.1615612386 -0.615583914 -2.0325502761 0 0.5211583366 -2.9916564848 0.428753255 0 -0.0511201918 2.4360714699 0.3563939918 0 0.558690989 0.0293406542 1.8365167009 0 2.9471351662 -0.843278481 0.0346304328 0 2.6239650081 -0.163720768 -0.5943580398 0 1.6185327031 1.0172424331 -1.6084244532 0 0.8032658764 0.4798786413 -1.5327348265 0 2.3130093039 -1.5795309023 -0.0928131353 0 1.4834839054 1.7140492215 -0.9363995351 0 0.8592246739 2.6808004873 0.5887880501 0 1.1382881524 1.9583056626 1.1908420285 0 0.8612465038 -2.6761391304 -0.417590184 0 0.2463036337 -1.9572237546 -0.6818414127 0 1.4389417041 0.3606688141 2.0791093586 0 2.0380487704 -0.0765783854 1.4356737796 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5963,.0026,-.165;-2.9275,-.4463,-.3258;-1.6144,1.4365,-.1659;-1.1141,-.4176,1.1114;-.7149,-.5261,-1.1824;-1.1616,-.6156,-2.0326;.5212,-2.9917,.4288;-.0511,2.4361,.3564;.5587,.0293,1.8365;2.9471,-.8433,.0346;2.624,-.1637,-.5944;1.6185,1.0172,-1.6084;.8033,.4799,-1.5327;2.313,-1.5795,-.0928;1.4835,1.714,-.9364;.8592,2.6808,.5888;1.1383,1.9583,1.1908;.8612,-2.6761,-.4176;.2463,-1.9572,-.6818;1.4389,.3607,2.0791;2.038,-.0766,1.4357; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 672.2265512598 21 21 21 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) -0.0226820210 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413968 0.000000 1.434076 2.300998 0.000000 1.427691 2.314041 2.306459 0.000000 1.446171 2.373891 2.386220 2.330849 0.000000 2.014677 2.461705 2.810781 3.150579 0.964483 0.000000 3.715058 4.352180 4.952100 3.125082 3.194205 3.812516 0.000000 2.929401 4.128770 1.927657 3.137422 3.403350 4.031468 5.458294 0.000000 2.941226 4.129809 3.273000 1.877185 3.323328 4.283092 3.333111 2.890499 0.000000 4.625829 5.899033 5.103498 4.223113 3.872033 4.605048 3.264387 4.455020 3.116556 0.000000 4.245329 5.565107 4.550646 4.116747 3.409606 4.074652 3.669574 3.849536 3.195588 0.980747 0.000000 3.667197 4.945006 3.564915 4.113863 2.829911 3.251911 4.628779 2.943013 3.737223 2.815378 1.853078 0.000000 2.802956 4.028992 2.937443 3.387261 1.854619 2.304430 3.997321 2.850522 3.408028 2.967078 2.147025 0.979361 0.000000 4.217952 5.366680 4.952455 3.813883 3.386078 4.094437 2.340269 4.681448 3.064052 0.980013 1.533871 3.085872 2.931530 0.000000 3.606856 4.949376 3.204326 3.935114 3.148286 3.691206 4.993333 2.132520 3.373803 3.102434 2.223445 0.977443 1.530193 3.499631 0.000000 3.710899 4.995417 2.869984 3.710427 3.987367 4.671310 5.684775 0.970890 2.945740 4.133472 3.550415 2.858621 3.057458 4.552856 1.910629 0.000000 3.625085 4.961121 3.112973 3.274835 3.903697 4.722761 5.046162 1.529463 2.115120 3.529536 3.145977 2.992011 3.117027 3.942592 2.168866 0.980991 0.000000 3.644028 4.397175 4.806912 3.367667 2.773475 3.308434 0.965147 5.250349 3.534425 2.813328 3.074194 3.953813 3.347739 1.848146 4.464314 5.450652 4.913439 0.000000 2.739198 3.533071 3.904624 2.727119 1.795214 2.367804 1.542406 4.524095 3.222755 3.008105 2.979527 3.404265 2.640775 2.181944 3.882481 4.847828 4.431021 0.982254 0.000000 3.791704 5.049802 3.939653 2.839060 4.007867 4.961999 3.847608 3.081449 0.971324 2.811411 2.970975 3.749833 3.669293 3.040661 3.305589 2.817825 1.852527 3.973593 3.797086 0.000000 3.972029 5.281667 4.265598 3.187112 3.825617 4.749380 3.436936 3.441349 1.536357 1.837713 2.114692 3.261744 3.262788 2.161190 3.023346 3.116084 2.238362 3.402524 3.351276 0.981898 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6855,.1215,-.0092;-3.0047,.6272,-.0651;-1.7665,-1.2848,.26;-1.0725,.2767,-1.2892;-.8768,.8121,.9709;-1.3937,1.0744,1.7418;.6062,2.8905,-.9485;-.2079,-2.4061,.0887;.6376,-.3441,-1.752;2.8903,.7952,.0756;2.4823,.2573,.787;1.3389,-.681,1.9033;.5581,-.1471,1.6494;2.2802,1.5584,.0003;1.2344,-1.4899,1.3646;.708,-2.7144,-.0044;1.0715,-2.1281,-.7018;.8546,2.7343,-.029;.1874,2.0955,.3051;1.5207,-.7385,-1.8417;2.0781,-.2018,-1.2372; 0.9743199 0.7118997 0.5747961 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= 286 RedAO= T EigKep= 2.21D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.148668539172 -783.148668539 1 7.806523707909e+02 -3.216444941239e+03 9.804317857462e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT1043.200S Wed Jun 28 09:05:17 2023 -24.64138 -24.63734 -24.63549 -19.12124 -19.11838 -19.11505 -19.11482 -19.11172 -19.10967 -6.85044 -1.19203 -1.15001 -1.14612 -1.01795 -1.01148 -1.00482 -0.99894 -0.99792 -0.98596 -0.57176 -0.53522 -0.52718 -0.52610 -0.51775 -0.51655 -0.51144 -0.49351 -0.48975 -0.43287 -0.41832 -0.41543 -0.41039 -0.40409 -0.40129 -0.39617 -0.39065 -0.38055 -0.37656 -0.36430 -0.35213 -0.32225 -0.31775 -0.31636 -0.31419 -0.31277 -0.30790 -0.00154 0.02873 0.03059 0.03374 0.07823 0.08380 0.09168 0.10004 0.11618 0.13296 0.13684 0.14208 0.15032 0.15215 0.15783 0.16843 0.17823 0.18754 0.19325 0.19889 0.20513 0.21399 0.21637 0.22715 0.23672 0.24064 0.24403 0.25605 0.25955 0.26338 0.26653 0.27191 0.27277 0.27800 0.28156 0.28824 0.29003 0.30142 0.31227 0.31536 0.32111 0.33933 0.34870 0.36228 0.38781 0.39833 0.40312 0.43934 0.45236 0.46773 0.48532 0.48997 0.49871 0.51809 0.52499 0.52977 0.53475 0.54926 0.55260 0.56274 0.57356 0.59036 0.59994 0.62839 0.64420 0.65657 0.66988 0.67377 0.69827 0.77367 0.93624 0.96238 0.97188 0.97293 0.98660 0.99137 1.00853 1.02015 1.03845 1.04158 1.05371 1.06060 1.07134 1.08787 1.10435 1.10929 1.12245 1.13724 1.15193 1.18218 1.23962 1.26364 1.26899 1.29200 1.29543 1.31319 1.32327 1.34604 1.35434 1.36472 1.37406 1.37738 1.38215 1.39150 1.40578 1.41233 1.41989 1.43462 1.44746 1.44901 1.45722 1.46775 1.48557 1.48674 1.50436 1.51300 1.52728 1.55389 1.58164 1.59762 1.61210 1.63302 1.67437 1.68876 1.69874 1.73567 1.76641 1.78244 1.81196 1.84096 1.98215 2.02711 2.04315 2.06353 2.10852 2.16849 2.20703 2.23612 2.24929 2.28878 2.30672 2.32397 2.37872 2.39653 2.40019 2.42877 2.48240 2.59285 2.63481 2.67243 2.70011 2.71805 2.72363 2.73472 2.74128 2.77161 2.77790 2.81642 3.06893 3.08795 3.09967 3.11991 3.12675 3.14129 3.14810 3.15203 3.15529 3.16694 3.17609 3.21154 3.23260 3.32903 3.32927 3.34972 3.38739 3.39138 3.52842 3.66621 3.72104 3.73282 3.76365 3.78826 3.80545 3.80675 3.81224 3.84142 3.84887 3.85306 3.87690 3.89382 3.90737 3.92533 3.94045 3.94431 3.95292 3.95865 3.97956 4.09927 4.21857 4.23651 4.35381 4.65139 4.65861 5.02067 5.03543 5.04314 5.05725 5.08953 5.10884 5.31162 5.36204 5.39221 5.42665 5.44633 5.48277 5.57429 5.66968 5.68962 5.72418 5.73226 5.76370 6.30635 6.32785 6.34288 6.38382 6.43271 6.45156 6.47377 6.61296 6.64638 14.54584 49.89840 49.90984 49.92311 49.92968 49.95157 49.97220 66.83008 66.84799 66.85510 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 B F F F O H H H H O H O H H H O H O H O H 1.061891 -0.448471 -0.500521 -0.511760 -0.855144 0.337266 0.308943 0.326912 0.322494 -0.790985 0.381202 -0.788919 0.403975 0.396023 0.367930 -0.738422 0.391536 -0.725488 0.411124 -0.754228 0.404640 -1.00000 -2.6722 3.7016 0.9125 4.6557 -100.1902 -82.5352 -72.9887 -0.6493 -5.4297 -2.2974 -14.9521 2.7028 12.2493 -0.6493 -5.4297 -2.2974 -26.6196 28.9649 3.6936 -25.2178 -12.6345 6.4998 -32.2519 22.4476 -13.4786 -11.0161 -1540.2528 -1072.5398 -527.9987 -33.9507 -10.9376 10.9898 -54.8240 -16.9216 4.3597 -377.2526 -302.3186 -201.3380 -0.0308 -13.3953 17.1550 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-190 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF2 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1486685 RMSD=1.175e-09 Dipole=-1.0491541,-1.3151602,-0.7243647 Quadrupole=-11.6616689,2.8918168,8.7698521,0.6042707,2.1269984,-3.0333058 PG=C01 [X(B1F3H11O6)] 0 -1.5963195869 0.0025737645 -0.164987868 0 -2.9274746397 -0.4462691266 -0.3258358848 0 -1.6144335564 1.4365347376 -0.1659471545 0 -1.1141373609 -0.4175775705 1.1114424714 0 -0.7149459304 -0.5260604018 -1.1824047768 0 -1.1615612386 -0.615583914 -2.0325502761 0 0.5211583366 -2.9916564848 0.428753255 0 -0.0511201918 2.4360714699 0.3563939918 0 0.558690989 0.0293406542 1.8365167009 0 2.9471351662 -0.843278481 0.0346304328 0 2.6239650081 -0.163720768 -0.5943580398 0 1.6185327031 1.0172424331 -1.6084244532 0 0.8032658764 0.4798786413 -1.5327348265 0 2.3130093039 -1.5795309023 -0.0928131353 0 1.4834839054 1.7140492215 -0.9363995351 0 0.8592246739 2.6808004873 0.5887880501 0 1.1382881524 1.9583056626 1.1908420285 0 0.8612465038 -2.6761391304 -0.417590184 0 0.2463036337 -1.9572237546 -0.6818414127 0 1.4389417041 0.3606688141 2.0791093586 0 2.0380487704 -0.0765783854 1.4356737796 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5963,.0026,-.165;-2.9275,-.4463,-.3258;-1.6144,1.4365,-.1659;-1.1141,-.4176,1.1114;-.7149,-.5261,-1.1824;-1.1616,-.6156,-2.0326;.5212,-2.9917,.4288;-.0511,2.4361,.3564;.5587,.0293,1.8365;2.9471,-.8433,.0346;2.624,-.1637,-.5944;1.6185,1.0172,-1.6084;.8033,.4799,-1.5327;2.313,-1.5795,-.0928;1.4835,1.714,-.9364;.8592,2.6808,.5888;1.1383,1.9583,1.1908;.8612,-2.6761,-.4176;.2463,-1.9572,-.6818;1.4389,.3607,2.0791;2.038,-.0766,1.4357; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 549 A 489 A 489 701 549 46 46 672.2265512598 21 21 21 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) -0.0226820210 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413968 0.000000 1.434076 2.300998 0.000000 1.427691 2.314041 2.306459 0.000000 1.446171 2.373891 2.386220 2.330849 0.000000 2.014677 2.461705 2.810781 3.150579 0.964483 0.000000 3.715058 4.352180 4.952100 3.125082 3.194205 3.812516 0.000000 2.929401 4.128770 1.927657 3.137422 3.403350 4.031468 5.458294 0.000000 2.941226 4.129809 3.273000 1.877185 3.323328 4.283092 3.333111 2.890499 0.000000 4.625829 5.899033 5.103498 4.223113 3.872033 4.605048 3.264387 4.455020 3.116556 0.000000 4.245329 5.565107 4.550646 4.116747 3.409606 4.074652 3.669574 3.849536 3.195588 0.980747 0.000000 3.667197 4.945006 3.564915 4.113863 2.829911 3.251911 4.628779 2.943013 3.737223 2.815378 1.853078 0.000000 2.802956 4.028992 2.937443 3.387261 1.854619 2.304430 3.997321 2.850522 3.408028 2.967078 2.147025 0.979361 0.000000 4.217952 5.366680 4.952455 3.813883 3.386078 4.094437 2.340269 4.681448 3.064052 0.980013 1.533871 3.085872 2.931530 0.000000 3.606856 4.949376 3.204326 3.935114 3.148286 3.691206 4.993333 2.132520 3.373803 3.102434 2.223445 0.977443 1.530193 3.499631 0.000000 3.710899 4.995417 2.869984 3.710427 3.987367 4.671310 5.684775 0.970890 2.945740 4.133472 3.550415 2.858621 3.057458 4.552856 1.910629 0.000000 3.625085 4.961121 3.112973 3.274835 3.903697 4.722761 5.046162 1.529463 2.115120 3.529536 3.145977 2.992011 3.117027 3.942592 2.168866 0.980991 0.000000 3.644028 4.397175 4.806912 3.367667 2.773475 3.308434 0.965147 5.250349 3.534425 2.813328 3.074194 3.953813 3.347739 1.848146 4.464314 5.450652 4.913439 0.000000 2.739198 3.533071 3.904624 2.727119 1.795214 2.367804 1.542406 4.524095 3.222755 3.008105 2.979527 3.404265 2.640775 2.181944 3.882481 4.847828 4.431021 0.982254 0.000000 3.791704 5.049802 3.939653 2.839060 4.007867 4.961999 3.847608 3.081449 0.971324 2.811411 2.970975 3.749833 3.669293 3.040661 3.305589 2.817825 1.852527 3.973593 3.797086 0.000000 3.972029 5.281667 4.265598 3.187112 3.825617 4.749380 3.436936 3.441349 1.536357 1.837713 2.114692 3.261744 3.262788 2.161190 3.023346 3.116084 2.238362 3.402524 3.351276 0.981898 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6855,.1215,-.0092;-3.0047,.6272,-.0651;-1.7665,-1.2848,.26;-1.0725,.2767,-1.2892;-.8768,.8121,.9709;-1.3937,1.0744,1.7418;.6062,2.8905,-.9485;-.2079,-2.4061,.0887;.6376,-.3441,-1.752;2.8903,.7952,.0756;2.4823,.2573,.787;1.3389,-.681,1.9033;.5581,-.1471,1.6494;2.2802,1.5584,.0003;1.2344,-1.4899,1.3646;.708,-2.7144,-.0044;1.0715,-2.1281,-.7018;.8546,2.7343,-.029;.1874,2.0955,.3051;1.5207,-.7385,-1.8417;2.0781,-.2018,-1.2372; 0.9743199 0.7118997 0.5747961 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= 489 RedAO= T EigKep= 5.05D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 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= 549 549 549 549 549 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.152889106931 -783.186038910687 -0.033149803756 -783.186203967895 -0.000165057208 -783.186358852651 -0.000154884756 -783.186367651165 -0.000008798514 -783.186368534106 -0.000000882941 -783.186368555324 -0.000000021219 -783.186368566760 -0.000000011436 -783.186368566786 -0.000000000026 -783.186368567 9 7.805386640441e+02 -3.216795672147e+03 9.808585233729e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414965178 LenY= 1414663228 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. PT1310.100S Wed Jun 28 09:08:02 2023 -24.63945 -24.63541 -24.63363 -19.12091 -19.11639 -19.11466 -19.11438 -19.11132 -19.10935 -6.84030 -1.18827 -1.14703 -1.14315 -1.01637 -1.00990 -1.00302 -0.99749 -0.99603 -0.98444 -0.56837 -0.53329 -0.52519 -0.52434 -0.51624 -0.51498 -0.50936 -0.49068 -0.48684 -0.43156 -0.41732 -0.41467 -0.41002 -0.40398 -0.40074 -0.39577 -0.39045 -0.37986 -0.37583 -0.36343 -0.35102 -0.32220 -0.31769 -0.31618 -0.31420 -0.31262 -0.30794 -0.00205 0.02823 0.02981 0.03315 0.07707 0.08208 0.08994 0.09757 0.11277 0.13121 0.13376 0.13966 0.14581 0.14872 0.15576 0.16229 0.16957 0.18351 0.18643 0.19448 0.20192 0.21008 0.21260 0.22017 0.23067 0.23538 0.23898 0.24463 0.24978 0.25411 0.25921 0.26277 0.26486 0.26799 0.27586 0.27979 0.28172 0.28836 0.29480 0.29793 0.30961 0.32235 0.34222 0.35260 0.37031 0.37258 0.39553 0.41007 0.42104 0.42899 0.44293 0.44867 0.45823 0.47422 0.47801 0.48716 0.48861 0.50615 0.50937 0.52701 0.53510 0.54284 0.55411 0.56466 0.57911 0.58277 0.59324 0.60614 0.61547 0.62757 0.63605 0.64796 0.65443 0.66794 0.67641 0.68469 0.69681 0.71342 0.72103 0.72933 0.74562 0.75251 0.76953 0.77808 0.79751 0.80322 0.83091 0.84165 0.87474 0.88124 0.89885 0.90752 0.91100 0.92656 0.93470 0.95936 0.96831 0.97581 0.98358 0.99551 1.00225 1.00835 1.01520 1.02116 1.03375 1.03897 1.05168 1.05309 1.05329 1.06690 1.07940 1.08842 1.09463 1.10324 1.11240 1.11526 1.12346 1.15260 1.16190 1.16783 1.18312 1.19020 1.19137 1.20509 1.21463 1.22509 1.24278 1.24601 1.25747 1.27022 1.27513 1.29486 1.29926 1.32115 1.32735 1.32910 1.33866 1.34938 1.36177 1.36829 1.37949 1.38967 1.40930 1.41331 1.42652 1.44159 1.46231 1.46606 1.48149 1.49624 1.49672 1.51192 1.52111 1.52462 1.55070 1.55382 1.57448 1.59116 1.60457 1.63366 1.64896 1.65721 1.67404 1.69260 1.72355 1.73378 1.74071 1.75492 1.75967 1.77909 1.80376 1.81911 1.83968 1.90397 1.93814 1.96893 1.98737 2.00051 2.01619 2.02759 2.07109 2.10539 2.15487 2.17815 2.18745 2.20217 2.21591 2.23642 2.26013 2.28295 2.30658 2.32470 2.34264 2.39671 2.51737 2.53237 2.59190 2.67363 2.71040 2.72318 2.73328 2.75101 2.76128 2.78353 2.80765 2.81934 2.84612 2.85845 2.86296 2.88468 2.92824 2.99082 3.07904 3.14220 3.15789 3.18082 3.19395 3.20304 3.24166 3.24431 3.26439 3.29920 3.31843 3.32315 3.34950 3.36429 3.38335 3.39460 3.42031 3.44712 3.46066 3.46927 3.48297 3.49966 3.50458 3.51828 3.53926 3.57050 3.58046 3.59362 3.60631 3.63222 3.64402 3.81489 3.83033 3.90620 3.91300 3.92508 3.97205 3.98893 4.06674 4.09952 4.12489 4.13892 4.15116 4.15621 4.16729 4.19876 4.21224 4.22370 4.24724 4.27137 4.32537 4.34736 4.37726 4.39415 4.40823 4.63818 4.65527 4.66461 4.66743 4.68843 4.69866 4.70763 4.71864 4.73662 4.75330 4.76100 4.78236 4.78925 4.79674 4.80981 4.83843 4.86742 4.88723 4.89992 4.90768 4.91856 4.91993 4.95873 4.95913 5.01312 5.02064 5.02757 5.04145 5.04645 5.05008 5.08955 5.11883 5.12975 5.15035 5.19302 5.20177 5.22052 5.22570 5.23117 5.24430 5.25538 5.26735 5.28250 5.31279 5.32094 5.33408 5.34216 5.35055 5.36717 5.38093 5.39285 5.39744 5.41994 5.42864 5.45959 5.47759 5.48240 5.51244 5.53121 5.59145 5.60507 5.60573 5.61454 5.62437 5.62980 5.63687 5.63942 5.67243 5.69563 5.72006 5.76680 5.77967 5.80378 5.83347 5.84740 5.87354 5.91010 5.93016 5.97864 6.09789 6.43124 6.45189 6.49379 6.50692 6.53122 6.59243 6.65478 6.65916 6.66045 6.66226 6.68149 6.71537 6.72557 6.75284 6.80475 6.86006 6.87785 6.90565 6.94423 6.96883 6.97879 7.00562 7.01627 7.02639 7.03079 7.06832 7.07839 7.09345 7.10923 7.11835 7.12938 7.15385 7.22628 7.33810 7.36605 7.39552 7.42348 7.43694 7.65561 8.04787 8.07226 14.36482 14.37223 14.37588 14.38020 14.38714 14.38930 14.39149 14.39248 14.40125 14.41026 14.43452 14.45034 14.45437 14.45780 14.47724 14.50219 14.53314 14.58271 14.66153 14.68758 14.70506 14.70909 14.71222 14.72031 14.99085 15.08047 15.09142 15.09494 15.09756 15.09914 15.99563 19.34406 19.34973 19.36824 19.37355 19.37990 19.39972 19.40623 19.41396 19.44088 19.46721 19.52232 19.56818 19.58888 19.63190 19.65584 50.03739 50.05015 50.05772 50.06769 50.07384 50.19107 66.98710 67.06618 67.07295 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 B F F F O H H H H O H O H H H O H O H O H 1.350651 -0.597793 -0.528686 -0.514775 -0.947337 0.305341 0.287181 0.351606 0.365270 -0.835504 0.397824 -0.832242 0.459288 0.421507 0.371728 -0.786988 0.411205 -0.778723 0.483621 -0.802039 0.418866 -1.00000 -2.3473 3.5626 0.9236 4.3652 -98.6851 -81.4021 -72.2131 -0.7191 -5.3190 -2.1694 -14.5850 2.6981 11.8870 -0.7191 -5.3190 -2.1694 -22.9920 27.6001 3.6483 -23.1765 -12.6358 6.1451 -30.7697 21.6447 -12.8379 -10.7057 -1519.8838 -1054.7214 -520.7858 -31.9312 -11.6078 10.5692 -53.6335 -16.1897 5.0285 -373.2237 -298.6875 -200.2748 0.0594 -13.1086 15.2221 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-190 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF2 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1863686 RMSD=7.389e-09 Dipole=-0.9201292,-1.2662684,-0.7066662 Quadrupole=-11.3759451,2.8383738,8.5375713,0.6434962,2.108177,-2.8885696 PG=C01 [X(B1F3H11O6)] 0 -1.5963195869 0.0025737645 -0.164987868 0 -2.9274746397 -0.4462691266 -0.3258358848 0 -1.6144335564 1.4365347376 -0.1659471545 0 -1.1141373609 -0.4175775705 1.1114424714 0 -0.7149459304 -0.5260604018 -1.1824047768 0 -1.1615612386 -0.615583914 -2.0325502761 0 0.5211583366 -2.9916564848 0.428753255 0 -0.0511201918 2.4360714699 0.3563939918 0 0.558690989 0.0293406542 1.8365167009 0 2.9471351662 -0.843278481 0.0346304328 0 2.6239650081 -0.163720768 -0.5943580398 0 1.6185327031 1.0172424331 -1.6084244532 0 0.8032658764 0.4798786413 -1.5327348265 0 2.3130093039 -1.5795309023 -0.0928131353 0 1.4834839054 1.7140492215 -0.9363995351 0 0.8592246739 2.6808004873 0.5887880501 0 1.1382881524 1.9583056626 1.1908420285 0 0.8612465038 -2.6761391304 -0.417590184 0 0.2463036337 -1.9572237546 -0.6818414127 0 1.4389417041 0.3606688141 2.0791093586 0 2.0380487704 -0.0765783854 1.4356737796