Gaussian 16 GINC-CIBELES2-191 LAMSABHI Optimization acidity/ CONF33 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:-1.6807,.0104,-.154;-1.0952,-.0364,-1.4433;-.9207,.884,.6582;-2.9696,.5574,-.2755;-1.6968,-1.3359,.3546;-2.0318,-1.3791,1.2551;1.8898,.103,2.045;1.2246,1.4704,.5811;1.1754,-1.8404,1.4624;2.1589,-.8683,-1.1703;1.4561,-.5585,-1.7504;.6789,2.1002,-2.4481;1.2811,2.1673,-1.702;1.7056,-1.4775,-.5427;.054,1.4203,-2.1727;2.1526,1.2145,.6301;2.2271,.507,-.0478;1.6297,-.564,2.7134;.7384,-.3006,2.9619;.8861,-2.3883,.7062;-.0323,-2.096,.5532; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141434/Gau-17647.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141434/" 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/ CONF33 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 1 1 1 1 2 5 5 7 7 8 9 9 10 10 10 12 12 14 16 18 20 2 3 4 5 15 6 21 16 18 16 18 20 11 14 17 13 15 20 17 19 21 1.4168 1.4144 1.4055 1.4392 1.9937 0.9617 1.8406 1.8183 0.9794 0.9638 1.844 0.9776 0.9625 0.9851 1.7765 0.9611 0.9636 1.7496 0.9827 0.9621 0.9759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 11 11 14 13 7 7 8 7 7 9 9 9 14 1 1 1 1 1 1 2 5 5 5 10 10 10 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 15 6 21 21 14 17 17 15 8 17 17 9 19 19 14 21 21 108.7202 108.2465 107.1768 107.5777 112.3889 112.605 123.1618 112.1325 114.4729 101.2702 104.299 99.1896 95.3871 103.5135 93.5935 96.1785 103.247 94.2401 103.6469 97.8443 96.9969 103.4103 99.9593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 16 18 10 2 10 5 16 18 10 2 10 5 7 9 14 15 17 21 7 9 14 15 17 21 18 20 20 12 16 20 18 20 20 12 16 20 1 1 1 7 1 8 1 1 1 7 1 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.9483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.6011 176.7499 173.7763 173.1757 173.1461 176.3919 174.927 186.6026 178.7588 175.8576 177.2457 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 3 4 5 2 2 3 3 4 4 1 1 1 6 6 11 11 14 14 11 11 17 17 8 8 17 17 7 7 19 19 1 1 1 1 1 1 1 1 1 2 5 5 5 5 10 10 10 10 10 10 10 10 16 16 16 16 18 18 18 18 2 2 2 5 5 5 5 5 5 12 20 20 20 20 16 16 16 16 20 20 20 20 18 18 18 18 20 20 20 20 15 15 15 6 21 6 21 6 21 13 9 14 9 14 7 8 7 8 9 21 9 21 9 19 9 19 14 21 14 21 -23.6008 92.9808 -145.3155 176.3986 61.7578 57.0151 -57.6256 -64.6745 -179.3153 49.9521 69.771 -28.7694 -49.84 -148.3804 124.0611 29.9469 19.1299 -74.9843 -119.9432 -15.4923 -20.2184 84.2325 84.9883 -12.7908 -18.4082 -116.1872 14.3785 -86.2061 118.2996 17.7149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 448 296 658.7393301029 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= 2.57D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 30 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00265 0.00377 0.00462 0.00605 0.00835 0.00937 0.01071 0.01383 0.01618 0.01641 0.01811 0.01925 0.02293 0.02803 0.03219 0.04032 0.04705 0.04804 0.05285 0.05831 0.06147 0.06216 0.06391 0.06564 0.06960 0.07220 0.07685 0.08233 0.08604 0.09600 0.11269 0.11835 0.12387 0.13336 0.16908 0.17534 0.20998 0.22282 0.30292 0.33730 0.41350 0.42511 0.46404 0.47970 0.48917 0.50032 0.51208 0.53533 0.54692 0.55035 0.55156 0.55218 0.56429 0.60204 0.85358 1.87826 -7.86415687e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.71390 2.71978 2.67504 2.70986 3.70971 1.82236 3.43822 3.47737 1.85493 1.83839 3.50229 1.85007 1.83215 1.85676 3.50851 1.83199 1.83189 3.46255 1.85475 1.82400 1.85306 1.87093 1.89225 1.89043 1.87078 1.96174 1.97401 2.05117 1.94323 2.08408 1.86044 1.79866 1.60832 1.61941 1.79619 1.64350 1.65429 1.79931 1.63572 1.83306 1.92914 1.70344 1.83304 1.59697 2.98868 3.09111 2.92357 2.88560 2.92108 3.12664 2.98787 2.98754 3.24508 3.08565 3.08485 3.23930 -0.46727 1.54702 -2.58797 -2.98671 1.11649 1.23269 -0.94729 -0.88884 -3.06882 1.09990 1.03019 -0.66987 -1.20829 -2.90836 2.19175 0.54261 0.39320 -1.25594 -1.99724 -0.16692 -0.39610 1.43422 1.16412 -0.76173 -0.63674 -2.56258 0.55048 -1.05611 2.41476 0.80816 -0.00001 0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00004 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00011 -0.00001 0.00004 -0.00002 -0.00000 0.00020 -0.00015 -0.00001 -0.00001 -0.00054 0.00001 0.00000 -0.00003 -0.00023 -0.00003 -0.00001 0.00024 0.00000 -0.00001 -0.00001 0.00007 -0.00002 -0.00007 -0.00000 0.00008 -0.00005 -0.00036 -0.00004 -0.00043 -0.00010 -0.00003 -0.00007 0.00056 0.00002 0.00010 0.00017 -0.00004 -0.00004 -0.00004 0.00119 0.00009 0.00002 0.00001 -0.00020 0.00042 -0.00022 0.00056 -0.00018 0.00002 0.00053 -0.00022 0.00042 0.00014 -0.00057 -0.00019 -0.00031 -0.00029 -0.00041 -0.00019 0.00037 -0.00028 0.00028 -0.00029 0.00027 0.00032 -0.00032 -0.00044 0.00024 0.00011 0.00007 -0.00000 0.00011 0.00004 0.00027 0.00029 0.00023 0.00026 -0.00037 -0.00163 -0.00035 -0.00161 -0.00021 -0.00025 -0.00005 -0.00009 -0.00005 0.00006 0.00001 0.00003 -0.00012 0.00000 -0.00008 -0.00005 0.00001 0.00002 0.00008 0.00000 -0.00000 0.00000 0.00007 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00004 0.00001 0.00010 -0.00001 -0.00016 0.00008 -0.00002 0.00010 -0.00011 -0.00002 -0.00003 0.00016 0.00001 0.00002 -0.00002 -0.00009 0.00017 -0.00002 0.00003 0.00014 -0.00001 0.00005 -0.00017 0.00004 0.00001 -0.00026 -0.00024 -0.00008 -0.00017 -0.00004 -0.00008 -0.00036 -0.00035 -0.00032 -0.00017 -0.00013 -0.00015 -0.00011 -0.00013 -0.00009 0.00044 0.00014 -0.00007 0.00023 0.00002 -0.00006 -0.00004 -0.00005 -0.00003 -0.00008 -0.00010 0.00002 -0.00000 -0.00002 0.00007 -0.00004 0.00005 0.00017 0.00013 0.00013 0.00009 -0.00004 -0.00005 -0.00000 0.00007 -0.00014 0.00000 0.00011 -0.00021 0.00001 0.00001 -0.00046 0.00001 -0.00000 -0.00002 -0.00016 -0.00000 -0.00000 0.00021 0.00001 -0.00000 -0.00002 0.00006 0.00000 -0.00005 -0.00000 0.00004 -0.00004 -0.00026 -0.00005 -0.00060 -0.00002 -0.00005 0.00004 0.00045 -0.00000 0.00007 0.00033 -0.00002 -0.00002 -0.00006 0.00110 0.00026 -0.00000 0.00004 -0.00006 0.00041 -0.00017 0.00039 -0.00014 0.00003 0.00027 -0.00045 0.00034 -0.00002 -0.00062 -0.00027 -0.00068 -0.00065 -0.00073 -0.00036 0.00024 -0.00042 0.00018 -0.00042 0.00018 0.00076 -0.00018 -0.00051 0.00046 0.00013 0.00001 -0.00004 0.00006 0.00001 0.00019 0.00019 0.00025 0.00025 -0.00039 -0.00156 -0.00039 -0.00156 -0.00004 -0.00012 0.00008 -0.00000 2.71386 2.71973 2.67504 2.70993 3.70957 1.82236 3.43834 3.47717 1.85493 1.83840 3.50184 1.85008 1.83215 1.85674 3.50836 1.83198 1.83188 3.46276 1.85476 1.82399 1.85304 1.87100 1.89225 1.89038 1.87078 1.96178 1.97397 2.05091 1.94318 2.08348 1.86042 1.79861 1.60836 1.61986 1.79619 1.64358 1.65463 1.79929 1.63570 1.83300 1.93024 1.70370 1.83303 1.59702 2.98862 3.09152 2.92341 2.88599 2.92094 3.12668 2.98814 2.98709 3.24541 3.08563 3.08423 3.23903 -0.46794 1.54637 -2.58871 -2.98707 1.11673 1.23227 -0.94712 -0.88926 -3.06864 1.10066 1.03001 -0.67038 -1.20783 -2.90823 2.19176 0.54257 0.39326 -1.25593 -1.99706 -0.16674 -0.39585 1.43447 1.16372 -0.76329 -0.63713 -2.56414 0.55044 -1.05623 2.41484 0.80816 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000009 0.001487 0.000455 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.868952e-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 1 1 1 1 2 5 5 7 7 8 9 9 10 10 10 12 12 14 16 18 20 2 3 4 5 15 6 21 16 18 16 18 20 11 14 17 13 15 20 17 19 21 1.4361 1.4392 1.4156 1.434 1.9631 0.9644 1.8194 1.8401 0.9816 0.9728 1.8533 0.979 0.9695 0.9826 1.8566 0.9694 0.9694 1.8323 0.9815 0.9652 0.9806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 11 11 14 13 7 7 8 7 7 9 9 9 14 1 1 1 1 1 1 2 5 5 5 10 10 10 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 15 6 21 21 14 17 17 15 8 17 17 9 19 19 14 21 21 107.1967 108.4177 108.3137 107.1878 112.3995 113.1026 117.5235 111.3387 119.409 106.5954 103.0556 92.1501 92.7854 102.914 94.1659 94.7841 103.093 93.7201 105.0263 110.5317 97.5999 105.0252 91.4998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 16 18 10 2 10 5 16 18 10 2 10 7 9 14 15 17 21 7 9 14 15 17 18 20 20 12 16 20 18 20 20 12 16 1 1 1 7 1 8 1 1 1 7 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.2389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.1075 167.5085 165.3328 167.3656 179.1434 171.1925 171.1735 185.9291 176.7949 176.7486 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 3 4 5 2 2 3 3 4 4 1 1 1 6 6 11 11 14 14 11 11 17 17 8 8 17 17 7 7 19 1 1 1 1 1 1 1 1 1 2 5 5 5 5 10 10 10 10 10 10 10 10 16 16 16 16 18 18 18 2 2 2 5 5 5 5 5 5 12 20 20 20 20 16 16 16 16 20 20 20 20 18 18 18 18 20 20 20 15 15 15 6 21 6 21 6 21 13 9 14 9 14 7 8 7 8 9 21 9 21 9 19 9 19 14 21 14 -26.7724 88.6376 -148.28 -171.126 63.9703 70.6279 -54.2758 -50.9268 -175.8305 63.0194 59.0256 -38.3809 -69.2302 -166.6367 125.5778 31.0895 22.5285 -71.9598 -114.4337 -9.564 -22.695 82.1747 66.6989 -43.6436 -36.4826 -146.8252 31.5401 -60.5107 138.3553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0210687634 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:-1.6807,.0104,-.154;-1.0952,-.0364,-1.4433;-.9207,.884,.6582;-2.9696,.5574,-.2755;-1.6968,-1.3359,.3546;-2.0318,-1.3791,1.2551;1.8898,.103,2.045;1.2246,1.4704,.5811;1.1754,-1.8404,1.4624;2.1588,-.8683,-1.1703;1.456,-.5585,-1.7504;.6789,2.1001,-2.4481;1.2811,2.1672,-1.702;1.7056,-1.4775,-.5427;.054,1.4203,-2.1727;2.1526,1.2145,.6301;2.2271,.507,-.0478;1.6297,-.564,2.7134;.7384,-.3006,2.9619;.8861,-2.3883,.7062;-.0323,-2.096,.5532; 0.000000 1.416845 0.000000 1.414378 2.300922 0.000000 1.405467 2.286871 2.275186 0.000000 1.439211 2.298516 2.371175 2.366784 0.000000 2.009769 3.156152 2.590787 2.640474 0.961722 0.000000 4.194351 4.593305 3.229872 5.404181 4.218063 4.266126 0.000000 3.333611 3.427942 2.225369 4.377084 4.057292 4.379277 2.110708 0.000000 3.767700 4.105338 3.530298 5.094248 3.119560 3.246873 2.151017 3.426498 0.000000 4.067797 3.369794 3.987175 5.397613 4.172565 4.868774 3.369549 3.067525 2.973805 0.000000 3.565284 2.622183 3.678461 4.796550 3.869881 4.676666 3.876918 3.099340 3.470479 0.962478 0.000000 3.898469 2.953325 3.699618 4.517949 5.030493 5.759038 5.063858 3.141759 5.573787 3.554504 2.856425 0.000000 3.977505 3.251132 3.473500 4.763878 5.036817 5.682931 4.321044 2.387766 5.107477 3.204301 2.731778 0.961128 0.000000 3.719077 3.275988 3.730436 5.105820 3.521596 4.148479 3.037820 3.191305 2.105607 0.985086 1.537888 4.181354 3.848112 0.000000 3.012061 1.993682 3.041717 3.672377 4.129092 4.892525 4.784797 2.992743 5.010390 3.266864 2.461597 0.963616 1.511675 3.712295 0.000000 4.093724 4.051177 3.091134 5.242946 4.625833 4.962487 1.818348 0.963845 3.313654 2.753031 3.048774 3.525786 2.665661 2.970171 3.507390 0.000000 3.940618 3.644235 3.247944 5.201901 4.353741 4.836592 2.157931 1.526018 2.982793 1.776475 2.151360 3.270551 2.527418 2.110651 3.173556 0.982678 0.000000 4.417032 4.998172 3.581175 5.598620 4.150356 4.024640 0.979429 2.974766 1.844050 3.931315 4.467093 5.885768 5.203502 3.382659 5.503971 2.788629 3.021209 0.000000 3.956934 4.778936 3.076181 4.996626 3.714840 3.427859 1.526293 3.006866 2.193271 4.406261 4.773591 5.919100 5.304442 3.821399 5.458425 3.119807 3.453532 0.962099 0.000000 3.616859 3.751969 3.738265 4.950472 2.811140 3.135896 3.001124 3.875562 0.977648 2.729774 3.115723 5.489871 5.168016 1.749588 4.846185 3.819684 3.278615 2.812451 3.077089 0.000000 2.766541 3.059016 3.111323 4.044100 1.840568 2.237072 3.279591 3.781499 1.533182 3.046134 3.144123 5.207787 4.998582 2.145681 4.449933 3.967216 3.498750 3.126594 3.101460 0.975868 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:1.5741,-.6845,-.0917;1.5797,.4159,.8008;.785,-.3519,-1.2174;2.8891,-.8929,-.5417;1.0508,-1.8144,.63;.9635,-2.5924,.0713;-2.4443,-.3978,-1.2594;-.9241,1.0538,-1.4519;-2.0504,-1.4855,.5541;-1.5927,1.2851,1.5329;-.6612,1.5175,1.6012;.9562,3.1646,-.081;.1365,2.9953,-.5534;-1.6016,.3009,1.5744;1.2259,2.2908,.2226;-1.8214,1.3099,-1.2105;-1.7799,1.3794,-.2312;-2.6537,-1.3515,-1.1834;-1.9092,-1.7824,-1.6144;-1.6183,-1.4426,1.43;-.6777,-1.6042,1.2265; 0.8839803 0.6919222 0.5389654 -24.63525 -24.63128 -24.62841 -19.12184 -19.12141 -19.11971 -19.11923 -19.11112 -19.10534 -6.83762 -1.18964 -1.14581 -1.14149 -1.02312 -1.01208 -1.00986 -1.00649 -0.99611 -0.98819 -0.56571 -0.53219 -0.52843 -0.52571 -0.52389 -0.52037 -0.51528 -0.49169 -0.48710 -0.42243 -0.42008 -0.41450 -0.40556 -0.40343 -0.39908 -0.39747 -0.39283 -0.37789 -0.37568 -0.35917 -0.34622 -0.32246 -0.32206 -0.31961 -0.31718 -0.31198 -0.30638 -0.00474 0.02199 0.02905 0.03474 0.07513 0.08189 0.08583 0.09739 0.10293 0.12959 0.13458 0.14185 0.14736 0.15530 0.15881 0.16469 0.16734 0.17419 0.18614 0.19014 0.20131 0.20326 0.21365 0.21907 0.22589 0.22975 0.24043 0.24830 0.25386 0.25756 0.26398 0.27157 0.27567 0.28179 0.28402 0.28877 0.29660 0.30746 0.31344 0.32443 0.32935 0.33590 0.34630 0.37074 0.37809 0.38876 0.40008 0.42447 0.44241 0.45551 0.46679 0.48227 0.49379 0.50805 0.52809 0.53976 0.54976 0.55343 0.57021 0.57130 0.58013 0.58710 0.60446 0.62680 0.63830 0.64998 0.65667 0.67256 0.68229 0.74672 0.93976 0.95179 0.96275 0.97615 0.98185 0.99724 1.00401 1.01091 1.01605 1.02438 1.03492 1.05116 1.06553 1.07760 1.07902 1.10034 1.10201 1.12903 1.13881 1.17143 1.22903 1.23262 1.25618 1.26547 1.29258 1.29995 1.30962 1.32732 1.34972 1.35227 1.36980 1.37246 1.37798 1.38743 1.40759 1.40841 1.41623 1.43110 1.44144 1.46664 1.47167 1.48451 1.49035 1.49833 1.50871 1.53795 1.54731 1.55072 1.56124 1.61108 1.64308 1.64922 1.66911 1.68826 1.70034 1.72954 1.75655 1.77556 1.78871 1.81084 1.99036 2.00111 2.05123 2.07338 2.07602 2.08817 2.12536 2.14529 2.21389 2.24215 2.30548 2.31281 2.33166 2.38097 2.40174 2.44244 2.49845 2.53222 2.63085 2.66142 2.66576 2.68618 2.71187 2.73771 2.75641 2.78349 2.79682 2.81365 3.07679 3.08169 3.10788 3.11685 3.13034 3.13391 3.14085 3.14389 3.15182 3.16031 3.17227 3.22468 3.23973 3.32074 3.33270 3.34860 3.36674 3.37670 3.52614 3.67930 3.69765 3.72502 3.75068 3.77747 3.79754 3.80535 3.82011 3.82496 3.84087 3.85141 3.86497 3.88716 3.90605 3.91778 3.92688 3.93237 3.95406 3.97405 3.99030 4.11725 4.23825 4.26949 4.37403 4.65939 4.67590 4.95006 5.02984 5.03276 5.05078 5.08816 5.10039 5.30722 5.34369 5.35234 5.40893 5.43841 5.47860 5.57407 5.64606 5.67513 5.69540 5.71172 5.76928 6.30640 6.33093 6.37133 6.40601 6.42220 6.45783 6.51228 6.59297 6.62628 14.57850 49.88185 49.90381 49.91864 49.94208 49.94752 49.97637 66.83775 66.85187 66.85820 1-A. -1.1156 -2.9969 -2.7162 4.1957 -104.6178 -80.7905 -75.3774 -2.8693 3.4745 4.9427 -17.6892 6.1381 11.5511 -2.8693 3.4745 4.9427 19.5018 -81.3200 -18.0693 -1.1827 12.3428 9.4080 20.9896 1.4645 -20.2858 -0.7641 -1533.8256 -1150.9548 -489.3101 -12.9681 -21.8015 -105.6320 28.7016 25.0068 23.2815 -475.3590 -360.4755 -266.2250 -4.4426 11.4494 9.8692 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:-1.6099,.0201,-.3721;-.8438,.0002,-1.5866;-1.001,.9905,.4992;-2.9122,.4864,-.6723;-1.6001,-1.2998,.1885;-2.2128,-1.3707,.9298;2.052,.1496,1.9783;.8481,1.2032,.5523;1.2399,-1.8121,1.6228;1.8559,-1.0405,-1.2682;1.0013,-.7528,-1.6244;.7596,2.366,-2.1359;1.3099,2.2393,-1.3479;1.5994,-1.6346,-.5288;.1238,1.6368,-2.0758;1.8173,1.1802,.4719;1.9708,.4423,-.1568;2.0963,-.5454,2.67;1.5118,-.2362,3.3732;.8506,-2.4103,.9527;-.0258,-2.0227,.7445; 0.000000 1.436132 0.000000 1.439244 2.314323 0.000000 1.415572 2.313202 2.297686 0.000000 1.433996 2.326593 2.387612 2.377643 0.000000 1.998179 3.175863 2.688687 2.550492 0.964351 0.000000 4.353137 4.595241 3.495032 5.637597 4.317642 4.647500 0.000000 2.880250 2.980736 1.862079 4.019174 3.520117 4.017080 2.143045 0.000000 3.931631 4.234038 3.760144 5.271754 3.222667 3.549122 2.152771 3.223649 0.000000 3.733524 2.910787 3.925608 5.041977 3.759363 4.636175 3.463294 3.060101 3.054964 0.000000 2.997331 1.993190 3.399739 4.214032 3.217631 4.151666 3.859780 2.930501 3.424029 0.969535 0.000000 3.772153 2.910278 3.454863 4.376941 4.940590 5.674273 4.848629 2.930296 5.640592 3.682338 3.169759 0.000000 3.795013 3.115898 3.211193 4.621181 4.832577 5.534409 3.997610 2.213046 5.024406 3.325965 3.020709 0.969445 0.000000 3.614146 3.124253 3.835370 4.987434 3.295987 4.090236 3.110269 3.128357 2.188671 0.982553 1.528331 4.392447 3.970186 0.000000 2.919218 1.963092 2.883311 3.537021 4.089245 4.851605 4.729103 2.760312 5.178821 3.289397 2.585296 0.969393 1.516444 3.908004 0.000000 3.715336 3.565306 2.824864 4.915230 4.231963 4.791538 1.840148 0.972836 3.257607 2.821506 2.965980 3.053831 2.165884 2.995320 3.093072 0.000000 3.611873 3.187734 3.092335 4.910374 3.988150 4.687231 2.156554 1.530468 2.963728 1.856626 2.126528 3.014111 2.254998 2.142374 2.919001 0.981491 0.000000 4.828023 5.202022 4.082231 6.109148 4.515648 4.720003 0.981585 3.016659 1.853334 3.976485 4.436731 5.775826 4.951430 3.415528 5.583443 2.808370 2.997006 0.000000 4.882387 5.495895 4.009852 6.038303 4.578008 4.596805 1.544807 3.235716 2.370928 4.723098 5.050148 6.139053 5.334585 4.145932 5.926696 3.242976 3.623784 0.965218 0.000000 3.703457 3.889710 3.898624 5.019028 2.797001 3.235041 3.008088 3.635659 0.979013 2.796304 3.067867 5.688737 5.207986 1.832301 5.106732 3.749326 3.259322 2.824750 3.320068 0.000000 2.815843 3.193022 3.176541 4.078576 1.819429 2.289661 3.249379 3.347718 1.554926 2.925046 2.877356 5.307979 4.932234 2.100703 4.622523 3.705370 3.297669 3.223934 3.530755 0.980598 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:1.4473,-.8522,-.1778;1.5231,.1386,.8592;.8332,-.227,-1.3195;2.7648,-1.2078,-.5538;.6837,-1.9618,.3142;.7199,-2.7097,-.2935;-2.5957,.4303,-1.1575;-.5354,1.018,-1.1091;-2.4465,-1.1987,.242;-1.0661,.9611,1.9041;-.1203,.7861,1.7826;1.4042,2.9157,-.0029;.5081,2.8203,-.3603;-1.4784,.0874,1.7248;1.6089,2.0214,.3103;-1.2389,1.6299,-.8316;-1.2611,1.5158,.143;-3.2456,-.3051,-1.1715;-3.0809,-.769,-2.0017;-1.9842,-1.5339,1.0372;-1.0691,-1.7219,.7389; 0.9432004 0.6778065 0.5445774 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= 2.17D-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 -4.38918180e-01 -1.17908474e+00 -1.06862929e+00 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 0.001101982 -0.006920926 0.001019084 0.005656538 0.001509986 -0.008499683 0.006882688 0.006304692 0.005121390 -0.010212971 0.004182212 -0.000482091 0.001661558 -0.004964388 0.000250332 -0.001567479 0.000839622 0.001738060 0.001369621 0.001775334 -0.002015138 -0.004688125 0.001239582 -0.000103530 0.000920186 0.000716944 0.001955090 0.003086181 0.000321860 -0.000244046 -0.002843428 0.001369830 -0.002885233 0.000399217 0.002515378 -0.003919435 0.003484343 0.000641655 0.003563319 -0.000804397 -0.001675235 0.000963798 -0.004589593 -0.004989272 0.002147163 0.002559826 0.001056867 0.001224327 0.000815540 -0.001181613 -0.001375137 0.002001609 -0.002329892 0.000842731 -0.003398971 0.000562616 0.002217215 0.002595592 -0.002798616 -0.000363074 -0.004429917 0.001823364 -0.001155142 0.010212971 0.003267339 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.144416272933 -783.144416910676 -0.000000637742 -783.144416910568 0.000000000108 -783.144416918414 -0.000000007847 -783.144416918538 -0.000000000124 -783.144416918550 -0.000000000012 -783.144416919 6 7.806382975448e+02 -3.200944954221e+03 9.727109342917e+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) PT12341.300S Wed Jun 28 09:00:53 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 0.960768 -0.481520 -0.474964 -0.454535 -0.815146 0.315631 0.383041 0.308138 0.392028 -0.732172 0.307836 -0.664048 0.307492 0.407186 0.333094 -0.696644 0.390939 -0.690967 0.303431 -0.809404 0.409815 -1.00000 -24.64518 -24.63838 -24.63378 -19.12276 -19.12061 -19.11707 -19.11676 -19.11161 -19.10953 -6.84922 -1.19251 -1.15146 -1.14531 -1.02040 -1.00844 -1.00721 -1.00273 -0.99841 -0.98833 -0.57140 -0.53558 -0.52972 -0.52395 -0.52139 -0.52052 -0.51296 -0.49330 -0.48985 -0.42897 -0.42560 -0.41712 -0.40865 -0.40267 -0.39887 -0.39412 -0.39157 -0.38269 -0.37789 -0.36503 -0.35171 -0.32292 -0.31958 -0.31744 -0.31597 -0.31246 -0.31020 -0.00228 0.02538 0.02831 0.03659 0.07105 0.08566 0.08875 0.10161 0.10792 0.13138 0.13516 0.14627 0.15028 0.15491 0.15904 0.16661 0.16915 0.17836 0.18309 0.19185 0.19934 0.21570 0.21795 0.22046 0.22342 0.23140 0.23942 0.24879 0.25059 0.25706 0.26430 0.26919 0.27158 0.27217 0.28123 0.28518 0.29124 0.30137 0.30445 0.31416 0.32917 0.33911 0.36153 0.37452 0.39299 0.39629 0.40613 0.42018 0.43581 0.45122 0.47160 0.49222 0.50113 0.50757 0.52444 0.54192 0.54918 0.55211 0.55500 0.56782 0.57341 0.57806 0.59491 0.61701 0.63401 0.64508 0.66090 0.68280 0.68744 0.75404 0.93702 0.94532 0.96650 0.98447 0.98592 1.00288 1.00811 1.01915 1.02537 1.03373 1.04224 1.06108 1.06742 1.07501 1.08504 1.10803 1.12153 1.13697 1.14662 1.17864 1.23745 1.24821 1.25685 1.26408 1.28221 1.30110 1.30557 1.32010 1.33635 1.34268 1.35069 1.36843 1.37315 1.38369 1.40209 1.40579 1.42723 1.43269 1.44023 1.44904 1.45954 1.46936 1.48195 1.49814 1.51907 1.53820 1.53904 1.55805 1.56147 1.60548 1.62852 1.64581 1.65697 1.68511 1.71773 1.73302 1.77037 1.78763 1.79545 1.81998 1.99538 2.01604 2.03238 2.05621 2.10993 2.11572 2.17372 2.20445 2.22039 2.26675 2.27793 2.29636 2.35812 2.36014 2.39582 2.41998 2.46767 2.53488 2.58967 2.65406 2.67082 2.71128 2.71952 2.73116 2.74829 2.76128 2.78884 2.80845 3.07924 3.09055 3.09997 3.10825 3.12579 3.12934 3.13860 3.14991 3.15577 3.16338 3.18029 3.21320 3.23399 3.30664 3.32787 3.34770 3.36229 3.41608 3.51994 3.66866 3.69401 3.72370 3.77351 3.78434 3.80121 3.81314 3.81863 3.84073 3.85089 3.85939 3.86255 3.87946 3.91765 3.92766 3.93509 3.93748 3.94586 3.95437 3.97455 4.09984 4.20963 4.23344 4.35090 4.64744 4.65995 4.95569 5.02041 5.04468 5.06438 5.07534 5.12210 5.29901 5.34415 5.36129 5.40820 5.44388 5.46590 5.56697 5.65494 5.67496 5.69751 5.71418 5.76114 6.30833 6.33259 6.38000 6.40642 6.43855 6.47495 6.52110 6.61038 6.64979 14.54426 49.87481 49.89074 49.91287 49.93090 49.94297 49.96584 66.83731 66.84847 66.85561 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 0.981363 -0.493240 -0.479640 -0.461408 -0.785815 0.321571 0.400711 0.330192 0.416000 -0.719674 0.315376 -0.686334 0.327772 0.381094 0.325630 -0.723446 0.373522 -0.736205 0.317394 -0.820230 0.415366 -1.00000 -9.04233375e-01 -1.63671481e+00 -1.57789099e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2983 -4.1601 -4.0106 6.2188 -98.9017 -83.9216 -72.1113 -2.7405 10.4119 5.8839 -13.9235 1.0566 12.8669 -2.7405 10.4119 5.8839 22.8389 -73.7381 -32.4552 -14.4785 1.2220 -6.5913 1.6584 -11.1362 -21.8634 -12.0338 -1632.6787 -1045.7360 -464.2170 6.7685 28.1380 -122.4922 37.6088 71.7212 3.3534 -461.7867 -294.5103 -249.9973 36.7448 21.4618 19.8162 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1444169 4.524E-9 1.016E-5 -4.783809,-4.842276,9.626085,5.5814854,-5.003051,7.561408 C01 [X(B1F3H11O6)] -0.6423951 -0.3225195 2.3387011 0.000010458 0.000002770 -0.000029089 0.000004066 -0.000005731 0.000016443 0.000006045 0.000009688 0.000013517 -0.000011368 0.000003318 -0.000002840 -0.000003872 -0.000026971 0.000008298 -0.000005876 0.000009399 0.000005731 -0.000006236 0.000022504 -0.000002449 -0.000011847 0.000002536 -0.000005406 -0.000003701 -0.000000137 0.000016766 0.000005534 -0.000002644 0.000002595 -0.000006008 -0.000008003 -0.000002026 -0.000004348 0.000002010 -0.000017275 0.000012597 -0.000007707 0.000008338 -0.000001754 -0.000006974 -0.000003808 -0.000008320 -0.000007808 -0.000005367 0.000015538 -0.000012557 0.000010979 0.000001792 0.000007399 -0.000015805 -0.000002724 -0.000016251 -0.000003917 0.000002966 0.000018059 0.000007382 0.000003166 0.000013704 -0.000006298 0.000003893 0.000003396 0.000004231 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:-1.6099,.0201,-.3721;-.8438,.0002,-1.5866;-1.001,.9905,.4992;-2.9122,.4864,-.6723;-1.6001,-1.2998,.1885;-2.2128,-1.3707,.9298;2.052,.1496,1.9783;.8481,1.2032,.5523;1.2399,-1.8121,1.6228;1.8559,-1.0405,-1.2682;1.0013,-.7528,-1.6244;.7596,2.3661,-2.1359;1.3099,2.2393,-1.3479;1.5994,-1.6346,-.5288;.1238,1.6368,-2.0758;1.8173,1.1802,.4719;1.9708,.4423,-.1568;2.0963,-.5454,2.67;1.5118,-.2362,3.3732;.8506,-2.4103,.9527;-.0258,-2.0227,.7445; Gaussian 16 GINC-CIBELES2-191 LAMSABHI Optimization acidity/ CONF33 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:-1.6099,.0201,-.3721;-.8438,.0002,-1.5866;-1.001,.9905,.4992;-2.9122,.4864,-.6723;-1.6001,-1.2998,.1885;-2.2128,-1.3707,.9298;2.052,.1496,1.9783;.8481,1.2032,.5523;1.2399,-1.8121,1.6228;1.8559,-1.0405,-1.2682;1.0013,-.7528,-1.6244;.7596,2.366,-2.1359;1.3099,2.2393,-1.3479;1.5994,-1.6346,-.5288;.1238,1.6368,-2.0758;1.8173,1.1802,.4719;1.9708,.4423,-.1568;2.0963,-.5454,2.67;1.5118,-.2362,3.3732;.8506,-2.4103,.9527;-.0258,-2.0227,.7445; Optimization acidity/ CONF33 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/CONF33/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 1 1 1 1 2 5 5 7 7 8 9 9 10 10 10 12 12 14 16 18 20 2 3 4 5 15 6 21 16 18 16 18 20 11 14 17 13 15 20 17 19 21 1.4361 1.4392 1.4156 1.434 1.9631 0.9644 1.8194 1.8401 0.9816 0.9728 1.8533 0.979 0.9695 0.9826 1.8566 0.9694 0.9694 1.8323 0.9815 0.9652 0.9806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 11 11 14 13 7 7 8 7 7 9 9 9 14 1 1 1 1 1 1 2 5 5 5 10 10 10 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 15 6 21 21 14 17 17 15 8 17 17 9 19 19 14 21 21 107.1967 108.4177 108.3137 107.1878 112.3995 113.1026 117.5235 111.3387 119.409 106.5954 103.0556 92.1501 92.7854 102.914 94.1659 94.7841 103.093 93.7201 105.0263 110.5317 97.5999 105.0252 91.4998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 16 18 10 2 10 5 16 18 10 2 10 5 7 9 14 15 17 21 7 9 14 15 17 21 18 20 20 12 16 20 18 20 20 12 16 20 1 1 1 7 1 8 1 1 1 7 1 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.2389 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.1075 167.5085 165.3328 167.3656 179.1434 171.1925 171.1735 185.9291 176.7949 176.7486 185.5983 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 3 4 5 2 2 3 3 4 4 1 1 1 6 6 11 11 14 14 11 11 17 17 8 8 17 17 7 7 19 19 1 1 1 1 1 1 1 1 1 2 5 5 5 5 10 10 10 10 10 10 10 10 16 16 16 16 18 18 18 18 2 2 2 5 5 5 5 5 5 12 20 20 20 20 16 16 16 16 20 20 20 20 18 18 18 18 20 20 20 20 15 15 15 6 21 6 21 6 21 13 9 14 9 14 7 8 7 8 9 21 9 21 9 19 9 19 14 21 14 21 -26.7724 88.6376 -148.28 -171.126 63.9703 70.6279 -54.2758 -50.9268 -175.8305 63.0194 59.0256 -38.3809 -69.2302 -166.6367 125.5778 31.0895 22.5285 -71.9598 -114.4337 -9.564 -22.695 82.1747 66.6989 -43.6436 -36.4826 -146.8252 31.5401 -60.5107 138.3553 46.3044 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00091 0.00126 0.00171 0.00276 0.00291 0.00354 0.00437 0.00512 0.00616 0.00750 0.00862 0.00905 0.00974 0.01022 0.01207 0.01275 0.01370 0.01459 0.01598 0.01667 0.01743 0.01863 0.02044 0.02116 0.02447 0.03070 0.03448 0.05216 0.05387 0.06165 0.06602 0.06983 0.07750 0.08435 0.10511 0.13527 0.14598 0.16232 0.17689 0.21743 0.22858 0.27036 0.32443 0.34209 0.41537 0.44047 0.45249 0.46440 0.46797 0.48600 0.49484 0.50403 0.50750 0.52442 0.52610 0.52890 1.63500 Angle between quadratic step and forces= 70.29 degrees. 1 2 3 0.00128102 0.00000162 0.00000000 0.00000117 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.71390 2.71978 2.67504 2.70986 3.70971 1.82236 3.43822 3.47737 1.85493 1.83839 3.50229 1.85007 1.83215 1.85676 3.50851 1.83199 1.83189 3.46255 1.85475 1.82400 1.85306 1.87093 1.89225 1.89043 1.87078 1.96174 1.97401 2.05117 1.94323 2.08408 1.86044 1.79866 1.60832 1.61941 1.79619 1.64350 1.65429 1.79931 1.63572 1.83306 1.92914 1.70344 1.83304 1.59697 2.98868 3.09111 2.92357 2.88560 2.92108 3.12664 2.98787 2.98754 3.24508 3.08565 3.08485 3.23930 -0.46727 1.54702 -2.58797 -2.98671 1.11649 1.23269 -0.94729 -0.88884 -3.06882 1.09990 1.03019 -0.66987 -1.20829 -2.90836 2.19175 0.54261 0.39320 -1.25594 -1.99724 -0.16692 -0.39610 1.43422 1.16412 -0.76173 -0.63674 -2.56258 0.55048 -1.05611 2.41476 0.80816 -0.00001 0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00004 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00011 0.00004 0.00008 0.00002 0.00001 0.00012 -0.00035 0.00003 0.00004 -0.00022 -0.00000 -0.00000 0.00003 0.00066 0.00004 0.00001 -0.00051 -0.00002 0.00001 -0.00000 0.00005 0.00004 0.00002 -0.00003 -0.00008 0.00000 0.00010 -0.00011 -0.00202 0.00041 -0.00011 -0.00006 -0.00053 -0.00001 -0.00050 0.00096 -0.00001 0.00002 0.00004 0.00264 0.00122 0.00009 0.00092 -0.00038 0.00049 -0.00004 -0.00072 -0.00048 0.00019 -0.00045 -0.00135 -0.00019 -0.00058 -0.00046 0.00006 -0.00238 -0.00237 -0.00232 -0.00057 0.00069 -0.00060 0.00067 -0.00050 0.00076 0.00159 0.00010 -0.00147 0.00150 -0.00007 0.00002 0.00049 0.00012 0.00059 0.00059 0.00075 0.00050 0.00065 -0.00083 -0.00354 -0.00085 -0.00355 0.00025 -0.00089 0.00068 -0.00045 -0.00014 0.00011 0.00004 0.00008 0.00002 0.00001 0.00012 -0.00035 0.00003 0.00004 -0.00022 -0.00000 -0.00000 0.00003 0.00066 0.00004 0.00001 -0.00051 -0.00002 0.00001 -0.00000 0.00005 0.00004 0.00002 -0.00003 -0.00008 0.00000 0.00010 -0.00011 -0.00202 0.00041 -0.00011 -0.00006 -0.00053 -0.00001 -0.00050 0.00096 -0.00001 0.00002 0.00004 0.00264 0.00122 0.00009 0.00092 -0.00038 0.00049 -0.00004 -0.00072 -0.00048 0.00019 -0.00045 -0.00135 -0.00019 -0.00058 -0.00046 0.00006 -0.00238 -0.00237 -0.00232 -0.00057 0.00069 -0.00060 0.00067 -0.00050 0.00076 0.00159 0.00010 -0.00147 0.00150 -0.00007 0.00002 0.00049 0.00012 0.00059 0.00059 0.00075 0.00050 0.00065 -0.00083 -0.00354 -0.00085 -0.00355 0.00025 -0.00089 0.00068 -0.00045 2.71375 2.71989 2.67508 2.70994 3.70972 1.82237 3.43835 3.47703 1.85496 1.83843 3.50207 1.85006 1.83215 1.85679 3.50917 1.83203 1.83190 3.46204 1.85473 1.82400 1.85306 1.87099 1.89229 1.89045 1.87075 1.96166 1.97402 2.05127 1.94312 2.08206 1.86085 1.79855 1.60826 1.61888 1.79618 1.64300 1.65526 1.79930 1.63574 1.83309 1.93179 1.70466 1.83312 1.59790 2.98830 3.09160 2.92354 2.88488 2.92060 3.12683 2.98743 2.98619 3.24489 3.08508 3.08439 3.23936 -0.46965 1.54465 -2.59030 -2.98728 1.11719 1.23209 -0.94662 -0.88934 -3.06806 1.10149 1.03029 -0.67134 -1.20680 -2.90843 2.19176 0.54311 0.39331 -1.25534 -1.99665 -0.16617 -0.39561 1.43487 1.16328 -0.76526 -0.63759 -2.56614 0.55073 -1.05700 2.41544 0.80771 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000009 0.003896 0.001281 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.160565e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 664.4648835574 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) -0.0217964084 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.436132 0.000000 1.439244 2.314323 0.000000 1.415572 2.313202 2.297686 0.000000 1.433996 2.326593 2.387612 2.377643 0.000000 1.998179 3.175863 2.688687 2.550492 0.964351 0.000000 4.353137 4.595241 3.495032 5.637597 4.317642 4.647500 0.000000 2.880250 2.980736 1.862079 4.019174 3.520117 4.017080 2.143045 0.000000 3.931631 4.234038 3.760144 5.271754 3.222667 3.549122 2.152771 3.223649 0.000000 3.733524 2.910787 3.925608 5.041977 3.759363 4.636175 3.463294 3.060101 3.054964 0.000000 2.997331 1.993190 3.399739 4.214032 3.217631 4.151666 3.859780 2.930501 3.424029 0.969535 0.000000 3.772153 2.910278 3.454863 4.376941 4.940590 5.674273 4.848629 2.930296 5.640592 3.682338 3.169759 0.000000 3.795013 3.115898 3.211193 4.621181 4.832577 5.534409 3.997610 2.213046 5.024406 3.325965 3.020709 0.969445 0.000000 3.614146 3.124253 3.835370 4.987434 3.295987 4.090236 3.110269 3.128357 2.188671 0.982553 1.528331 4.392447 3.970186 0.000000 2.919218 1.963092 2.883311 3.537021 4.089245 4.851605 4.729103 2.760312 5.178821 3.289397 2.585296 0.969393 1.516444 3.908004 0.000000 3.715336 3.565306 2.824864 4.915230 4.231963 4.791538 1.840148 0.972836 3.257607 2.821506 2.965980 3.053831 2.165884 2.995320 3.093072 0.000000 3.611873 3.187734 3.092335 4.910374 3.988150 4.687231 2.156554 1.530468 2.963728 1.856626 2.126528 3.014111 2.254998 2.142374 2.919001 0.981491 0.000000 4.828023 5.202022 4.082231 6.109148 4.515648 4.720003 0.981585 3.016659 1.853334 3.976485 4.436731 5.775826 4.951430 3.415528 5.583443 2.808370 2.997006 0.000000 4.882387 5.495895 4.009852 6.038303 4.578008 4.596805 1.544807 3.235716 2.370928 4.723098 5.050148 6.139053 5.334585 4.145932 5.926696 3.242976 3.623784 0.965218 0.000000 3.703457 3.889710 3.898624 5.019028 2.797001 3.235041 3.008088 3.635659 0.979013 2.796304 3.067867 5.688737 5.207986 1.832301 5.106732 3.749326 3.259322 2.824750 3.320068 0.000000 2.815843 3.193022 3.176541 4.078576 1.819429 2.289661 3.249379 3.347718 1.554926 2.925046 2.877356 5.307979 4.932234 2.100703 4.622523 3.705370 3.297669 3.223934 3.530755 0.980598 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:1.4473,-.8522,-.1778;1.5231,.1386,.8592;.8332,-.227,-1.3195;2.7648,-1.2078,-.5538;.6837,-1.9618,.3142;.7199,-2.7097,-.2935;-2.5957,.4303,-1.1575;-.5354,1.018,-1.1091;-2.4465,-1.1987,.242;-1.0661,.9611,1.9041;-.1203,.7861,1.7826;1.4042,2.9157,-.0029;.5081,2.8203,-.3603;-1.4784,.0874,1.7248;1.6089,2.0214,.3103;-1.2389,1.6299,-.8316;-1.2611,1.5158,.143;-3.2456,-.3051,-1.1715;-3.0809,-.769,-2.0017;-1.9842,-1.5339,1.0372;-1.0691,-1.7219,.7389; 0.9432004 0.6778065 0.5445774 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= 2.17D-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 -783.144416918557 -783.144416919 1 7.806383008218e+02 -3.200944973551e+03 9.727109503446e+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= 3.23D+01 1.04D+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= 2.05D+00 1.58D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 4.30D-02 2.53D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.43D-04 1.16D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 3.04D-07 5.42D-05. 44 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 4.27D-10 2.46D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 4.30D-13 7.21D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 6.29D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 368 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.568 0.936 84.989 1.414 0.698 82.231 80.769 0.407 79.326 1.230 1.306 77.507 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3387S Wed Jun 28 09:07:58 2023 -24.64518 -24.63838 -24.63378 -19.12276 -19.12061 -19.11707 -19.11676 -19.11161 -19.10953 -6.84922 -1.19251 -1.15146 -1.14531 -1.02040 -1.00844 -1.00721 -1.00273 -0.99841 -0.98833 -0.57140 -0.53558 -0.52972 -0.52395 -0.52139 -0.52052 -0.51296 -0.49330 -0.48985 -0.42897 -0.42560 -0.41712 -0.40865 -0.40267 -0.39887 -0.39412 -0.39157 -0.38269 -0.37789 -0.36503 -0.35171 -0.32292 -0.31958 -0.31744 -0.31597 -0.31246 -0.31020 -0.00228 0.02538 0.02831 0.03659 0.07105 0.08566 0.08875 0.10161 0.10792 0.13138 0.13516 0.14627 0.15028 0.15491 0.15904 0.16661 0.16915 0.17836 0.18309 0.19185 0.19934 0.21570 0.21795 0.22046 0.22342 0.23140 0.23942 0.24879 0.25059 0.25706 0.26430 0.26919 0.27158 0.27217 0.28123 0.28518 0.29124 0.30137 0.30445 0.31416 0.32917 0.33911 0.36153 0.37452 0.39299 0.39629 0.40613 0.42018 0.43581 0.45122 0.47160 0.49222 0.50113 0.50757 0.52444 0.54192 0.54918 0.55211 0.55500 0.56782 0.57341 0.57806 0.59491 0.61701 0.63401 0.64508 0.66090 0.68280 0.68744 0.75404 0.93702 0.94532 0.96650 0.98447 0.98592 1.00288 1.00811 1.01915 1.02537 1.03373 1.04224 1.06108 1.06742 1.07501 1.08504 1.10803 1.12153 1.13697 1.14662 1.17864 1.23745 1.24821 1.25685 1.26408 1.28221 1.30110 1.30557 1.32010 1.33635 1.34268 1.35069 1.36843 1.37315 1.38369 1.40209 1.40579 1.42723 1.43269 1.44023 1.44904 1.45954 1.46936 1.48195 1.49814 1.51907 1.53820 1.53904 1.55805 1.56147 1.60548 1.62852 1.64581 1.65697 1.68511 1.71773 1.73302 1.77037 1.78763 1.79545 1.81998 1.99538 2.01604 2.03238 2.05621 2.10993 2.11572 2.17372 2.20445 2.22039 2.26675 2.27793 2.29636 2.35812 2.36014 2.39582 2.41998 2.46767 2.53488 2.58967 2.65406 2.67082 2.71128 2.71952 2.73116 2.74829 2.76128 2.78884 2.80845 3.07924 3.09055 3.09997 3.10825 3.12579 3.12934 3.13860 3.14991 3.15577 3.16338 3.18029 3.21320 3.23399 3.30664 3.32787 3.34770 3.36229 3.41608 3.51994 3.66866 3.69401 3.72370 3.77351 3.78434 3.80121 3.81314 3.81863 3.84073 3.85089 3.85939 3.86255 3.87946 3.91765 3.92766 3.93509 3.93748 3.94586 3.95437 3.97455 4.09984 4.20963 4.23344 4.35090 4.64744 4.65995 4.95569 5.02041 5.04468 5.06438 5.07534 5.12210 5.29901 5.34415 5.36129 5.40820 5.44388 5.46590 5.56697 5.65494 5.67496 5.69751 5.71418 5.76114 6.30833 6.33259 6.38000 6.40642 6.43855 6.47495 6.52110 6.61038 6.64978 14.54426 49.87481 49.89074 49.91287 49.93090 49.94297 49.96584 66.83731 66.84847 66.85561 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 0.981363 -0.493240 -0.479640 -0.461408 -0.785815 0.321571 0.400711 0.330192 0.416000 -0.719674 0.315376 -0.686334 0.327772 0.381094 0.325630 -0.723446 0.373522 -0.736205 0.317394 -0.820230 0.415366 -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 0.981363 -0.493240 -0.479640 -0.461408 -0.464244 -0.023203 -0.032932 -0.019732 -0.018099 0.011136 -1.00000 -9.04233536e-01 -1.63671483e+00 -1.57789106e+00 8.55677998e+01 9.36179559e-01 8.49888379e+01 1.41420027e+00 6.98341958e-01 8.22309571e+01 -6.7894 -0.0014 -0.0005 -0.0004 10.5182 20.0428 35.4436 44.4043 60.5803 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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-0.000012555 0.000010976 0.000001791 0.000007401 -0.000015804 -0.000002742 -0.000016235 -0.000003923 0.000002979 0.000018056 0.000007368 0.000003176 0.000013666 -0.000006309 0.000003865 0.000003409 0.000004221 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:-1.6099,.0201,-.3721;-.8438,.0002,-1.5866;-1.001,.9905,.4992;-2.9122,.4864,-.6723;-1.6001,-1.2998,.1885;-2.2128,-1.3707,.9298;2.052,.1496,1.9783;.8481,1.2032,.5523;1.2399,-1.8121,1.6228;1.8559,-1.0405,-1.2682;1.0013,-.7528,-1.6244;.7596,2.3661,-2.1359;1.3099,2.2393,-1.3479;1.5994,-1.6346,-.5288;.1238,1.6368,-2.0758;1.8173,1.1802,.4719;1.9708,.4423,-.1568;2.0963,-.5454,2.67;1.5118,-.2362,3.3732;.8506,-2.4103,.9527;-.0258,-2.0227,.7445; 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:-1.6099,.0201,-.3721;-.8438,.0002,-1.5866;-1.001,.9905,.4992;-2.9122,.4864,-.6723;-1.6001,-1.2998,.1885;-2.2128,-1.3707,.9298;2.052,.1496,1.9783;.8481,1.2032,.5523;1.2399,-1.8121,1.6228;1.8559,-1.0405,-1.2682;1.0013,-.7528,-1.6244;.7596,2.366,-2.1359;1.3099,2.2393,-1.3479;1.5994,-1.6346,-.5288;.1238,1.6368,-2.0758;1.8173,1.1802,.4719;1.9708,.4423,-.1568;2.0963,-.5454,2.67;1.5118,-.2362,3.3732;.8506,-2.4103,.9527;-.0258,-2.0227,.7445; 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/ CONF33 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 46 664.4648835574 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) -0.0217964084 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.436132 0.000000 1.439244 2.314323 0.000000 1.415572 2.313202 2.297686 0.000000 1.433996 2.326593 2.387612 2.377643 0.000000 1.998179 3.175863 2.688687 2.550492 0.964351 0.000000 4.353137 4.595241 3.495032 5.637597 4.317642 4.647500 0.000000 2.880250 2.980736 1.862079 4.019174 3.520117 4.017080 2.143045 0.000000 3.931631 4.234038 3.760144 5.271754 3.222667 3.549122 2.152771 3.223649 0.000000 3.733524 2.910787 3.925608 5.041977 3.759363 4.636175 3.463294 3.060101 3.054964 0.000000 2.997331 1.993190 3.399739 4.214032 3.217631 4.151666 3.859780 2.930501 3.424029 0.969535 0.000000 3.772153 2.910278 3.454863 4.376941 4.940590 5.674273 4.848629 2.930296 5.640592 3.682338 3.169759 0.000000 3.795013 3.115898 3.211193 4.621181 4.832577 5.534409 3.997610 2.213046 5.024406 3.325965 3.020709 0.969445 0.000000 3.614146 3.124253 3.835370 4.987434 3.295987 4.090236 3.110269 3.128357 2.188671 0.982553 1.528331 4.392447 3.970186 0.000000 2.919218 1.963092 2.883311 3.537021 4.089245 4.851605 4.729103 2.760312 5.178821 3.289397 2.585296 0.969393 1.516444 3.908004 0.000000 3.715336 3.565306 2.824864 4.915230 4.231963 4.791538 1.840148 0.972836 3.257607 2.821506 2.965980 3.053831 2.165884 2.995320 3.093072 0.000000 3.611873 3.187734 3.092335 4.910374 3.988150 4.687231 2.156554 1.530468 2.963728 1.856626 2.126528 3.014111 2.254998 2.142374 2.919001 0.981491 0.000000 4.828023 5.202022 4.082231 6.109148 4.515648 4.720003 0.981585 3.016659 1.853334 3.976485 4.436731 5.775826 4.951430 3.415528 5.583443 2.808370 2.997006 0.000000 4.882387 5.495895 4.009852 6.038303 4.578008 4.596805 1.544807 3.235716 2.370928 4.723098 5.050148 6.139053 5.334585 4.145932 5.926696 3.242976 3.623784 0.965218 0.000000 3.703457 3.889710 3.898624 5.019028 2.797001 3.235041 3.008088 3.635659 0.979013 2.796304 3.067867 5.688737 5.207986 1.832301 5.106732 3.749326 3.259322 2.824750 3.320068 0.000000 2.815843 3.193022 3.176541 4.078576 1.819429 2.289661 3.249379 3.347718 1.554926 2.925046 2.877356 5.307979 4.932234 2.100703 4.622523 3.705370 3.297669 3.223934 3.530755 0.980598 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:1.4473,-.8522,-.1778;1.5231,.1386,.8592;.8332,-.227,-1.3195;2.7648,-1.2078,-.5538;.6837,-1.9618,.3142;.7199,-2.7097,-.2935;-2.5957,.4303,-1.1575;-.5354,1.018,-1.1091;-2.4465,-1.1987,.242;-1.0661,.9611,1.9041;-.1203,.7861,1.7826;1.4042,2.9157,-.0029;.5081,2.8203,-.3603;-1.4784,.0874,1.7248;1.6089,2.0214,.3103;-1.2389,1.6299,-.8316;-1.2611,1.5158,.143;-3.2456,-.3051,-1.1715;-3.0809,-.769,-2.0017;-1.9842,-1.5339,1.0372;-1.0691,-1.7219,.7389; 0.9432004 0.6778065 0.5445774 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= 2.17D-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 -783.144416918558 -783.144416919 1 7.806382965391e+02 -3.200944972702e+03 9.727109537788e+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. PT64.800S Wed Jun 28 09:08:06 2023 -24.64518 -24.63838 -24.63378 -19.12276 -19.12061 -19.11707 -19.11676 -19.11161 -19.10953 -6.84922 -1.19251 -1.15146 -1.14531 -1.02040 -1.00844 -1.00721 -1.00273 -0.99841 -0.98833 -0.57140 -0.53558 -0.52972 -0.52395 -0.52139 -0.52052 -0.51296 -0.49330 -0.48985 -0.42897 -0.42560 -0.41712 -0.40865 -0.40267 -0.39887 -0.39412 -0.39157 -0.38269 -0.37789 -0.36503 -0.35171 -0.32292 -0.31958 -0.31744 -0.31597 -0.31246 -0.31020 -0.00228 0.02538 0.02831 0.03659 0.07105 0.08566 0.08875 0.10161 0.10792 0.13138 0.13516 0.14627 0.15028 0.15491 0.15904 0.16661 0.16915 0.17836 0.18309 0.19185 0.19934 0.21570 0.21795 0.22046 0.22342 0.23140 0.23942 0.24879 0.25059 0.25706 0.26430 0.26919 0.27158 0.27217 0.28123 0.28518 0.29124 0.30137 0.30445 0.31416 0.32917 0.33911 0.36153 0.37452 0.39299 0.39629 0.40613 0.42018 0.43581 0.45122 0.47160 0.49222 0.50113 0.50757 0.52444 0.54192 0.54918 0.55211 0.55500 0.56782 0.57341 0.57806 0.59491 0.61701 0.63401 0.64508 0.66090 0.68280 0.68744 0.75404 0.93702 0.94532 0.96650 0.98447 0.98592 1.00288 1.00811 1.01915 1.02537 1.03373 1.04224 1.06108 1.06742 1.07501 1.08504 1.10803 1.12153 1.13697 1.14662 1.17864 1.23745 1.24821 1.25685 1.26408 1.28221 1.30110 1.30557 1.32010 1.33635 1.34268 1.35069 1.36843 1.37315 1.38369 1.40209 1.40579 1.42723 1.43269 1.44023 1.44904 1.45954 1.46936 1.48195 1.49814 1.51907 1.53820 1.53904 1.55805 1.56147 1.60548 1.62852 1.64581 1.65697 1.68511 1.71773 1.73302 1.77037 1.78763 1.79545 1.81998 1.99538 2.01604 2.03238 2.05621 2.10993 2.11572 2.17372 2.20445 2.22039 2.26675 2.27793 2.29636 2.35812 2.36014 2.39582 2.41998 2.46767 2.53488 2.58967 2.65406 2.67082 2.71128 2.71952 2.73116 2.74829 2.76128 2.78884 2.80845 3.07924 3.09055 3.09997 3.10825 3.12579 3.12934 3.13860 3.14991 3.15577 3.16338 3.18029 3.21320 3.23399 3.30664 3.32787 3.34770 3.36229 3.41608 3.51994 3.66866 3.69401 3.72370 3.77351 3.78434 3.80121 3.81314 3.81863 3.84073 3.85089 3.85939 3.86255 3.87946 3.91765 3.92766 3.93509 3.93748 3.94586 3.95437 3.97455 4.09984 4.20963 4.23344 4.35090 4.64744 4.65995 4.95569 5.02041 5.04468 5.06438 5.07534 5.12210 5.29901 5.34415 5.36129 5.40820 5.44388 5.46590 5.56697 5.65494 5.67496 5.69751 5.71418 5.76114 6.30833 6.33259 6.38000 6.40642 6.43855 6.47495 6.52110 6.61038 6.64979 14.54426 49.87481 49.89074 49.91287 49.93090 49.94297 49.96584 66.83731 66.84847 66.85561 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 0.981363 -0.493240 -0.479640 -0.461408 -0.785815 0.321571 0.400711 0.330192 0.416000 -0.719674 0.315376 -0.686334 0.327772 0.381094 0.325630 -0.723446 0.373522 -0.736205 0.317394 -0.820230 0.415366 -1.00000 -2.2983 -4.1601 -4.0106 6.2188 -98.9017 -83.9216 -72.1113 -2.7405 10.4119 5.8839 -13.9235 1.0566 12.8669 -2.7405 10.4119 5.8839 22.8389 -73.7381 -32.4552 -14.4785 1.2220 -6.5913 1.6584 -11.1362 -21.8634 -12.0338 -1632.6787 -1045.7360 -464.2170 6.7685 28.1380 -122.4922 37.6088 71.7212 3.3534 -461.7867 -294.5103 -249.9973 36.7448 21.4618 19.8162 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-191 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF33 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1444169 RMSD=1.343e-09 Dipole=-0.6423952,-0.3225196,2.3387011 Quadrupole=-4.7838095,-4.8422751,9.6260846,5.5814855,-5.0030513,7.5614081 PG=C01 [X(B1F3H11O6)] 0 -1.6098635944 0.0200885809 -0.3720599107 0 -0.8437811277 0.0002227098 -1.5866374492 0 -1.0010240766 0.9904501022 0.499223713 0 -2.9122484534 0.4864282003 -0.6723331495 0 -1.600126251 -1.2997880264 0.1884540985 0 -2.2128183584 -1.3707415499 0.9297680818 0 2.0519579539 0.1496428506 1.978275492 0 0.8480975573 1.2032155386 0.5523207125 0 1.239871537 -1.8121444481 1.6228479953 0 1.8558612677 -1.0405410578 -1.2681703326 0 1.0012940756 -0.7528202452 -1.6244414306 0 0.7596113688 2.366050412 -2.1359168584 0 1.3098674075 2.2393335092 -1.3478905687 0 1.5994025237 -1.6346313909 -0.5287812687 0 0.1238127631 1.6367615579 -2.0757527338 0 1.8173304329 1.1801613419 0.4719140749 0 1.9707875366 0.4422566854 -0.1567921058 0 2.096318116 -0.5453535608 2.6700277864 0 1.5118383377 -0.2362034906 3.3732029601 0 0.8505501493 -2.4103268711 0.9527194749 0 -0.0257808686 -2.022716849 0.7444521705 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:-1.6099,.0201,-.3721;-.8438,.0002,-1.5866;-1.001,.9905,.4992;-2.9122,.4864,-.6723;-1.6001,-1.2998,.1885;-2.2128,-1.3707,.9298;2.052,.1496,1.9783;.8481,1.2032,.5523;1.2399,-1.8121,1.6228;1.8559,-1.0405,-1.2682;1.0013,-.7528,-1.6244;.7596,2.366,-2.1359;1.3099,2.2393,-1.3479;1.5994,-1.6346,-.5288;.1238,1.6368,-2.0758;1.8173,1.1802,.4719;1.9708,.4423,-.1568;2.0963,-.5454,2.67;1.5118,-.2362,3.3732;.8506,-2.4103,.9527;-.0258,-2.0227,.7445; 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/ CONF33 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 46 664.4648835574 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) -0.0217964084 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.436132 0.000000 1.439244 2.314323 0.000000 1.415572 2.313202 2.297686 0.000000 1.433996 2.326593 2.387612 2.377643 0.000000 1.998179 3.175863 2.688687 2.550492 0.964351 0.000000 4.353137 4.595241 3.495032 5.637597 4.317642 4.647500 0.000000 2.880250 2.980736 1.862079 4.019174 3.520117 4.017080 2.143045 0.000000 3.931631 4.234038 3.760144 5.271754 3.222667 3.549122 2.152771 3.223649 0.000000 3.733524 2.910787 3.925608 5.041977 3.759363 4.636175 3.463294 3.060101 3.054964 0.000000 2.997331 1.993190 3.399739 4.214032 3.217631 4.151666 3.859780 2.930501 3.424029 0.969535 0.000000 3.772153 2.910278 3.454863 4.376941 4.940590 5.674273 4.848629 2.930296 5.640592 3.682338 3.169759 0.000000 3.795013 3.115898 3.211193 4.621181 4.832577 5.534409 3.997610 2.213046 5.024406 3.325965 3.020709 0.969445 0.000000 3.614146 3.124253 3.835370 4.987434 3.295987 4.090236 3.110269 3.128357 2.188671 0.982553 1.528331 4.392447 3.970186 0.000000 2.919218 1.963092 2.883311 3.537021 4.089245 4.851605 4.729103 2.760312 5.178821 3.289397 2.585296 0.969393 1.516444 3.908004 0.000000 3.715336 3.565306 2.824864 4.915230 4.231963 4.791538 1.840148 0.972836 3.257607 2.821506 2.965980 3.053831 2.165884 2.995320 3.093072 0.000000 3.611873 3.187734 3.092335 4.910374 3.988150 4.687231 2.156554 1.530468 2.963728 1.856626 2.126528 3.014111 2.254998 2.142374 2.919001 0.981491 0.000000 4.828023 5.202022 4.082231 6.109148 4.515648 4.720003 0.981585 3.016659 1.853334 3.976485 4.436731 5.775826 4.951430 3.415528 5.583443 2.808370 2.997006 0.000000 4.882387 5.495895 4.009852 6.038303 4.578008 4.596805 1.544807 3.235716 2.370928 4.723098 5.050148 6.139053 5.334585 4.145932 5.926696 3.242976 3.623784 0.965218 0.000000 3.703457 3.889710 3.898624 5.019028 2.797001 3.235041 3.008088 3.635659 0.979013 2.796304 3.067867 5.688737 5.207986 1.832301 5.106732 3.749326 3.259322 2.824750 3.320068 0.000000 2.815843 3.193022 3.176541 4.078576 1.819429 2.289661 3.249379 3.347718 1.554926 2.925046 2.877356 5.307979 4.932234 2.100703 4.622523 3.705370 3.297669 3.223934 3.530755 0.980598 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:1.4473,-.8522,-.1778;1.5231,.1386,.8592;.8332,-.227,-1.3195;2.7648,-1.2078,-.5538;.6837,-1.9618,.3142;.7199,-2.7097,-.2935;-2.5957,.4303,-1.1575;-.5354,1.018,-1.1091;-2.4465,-1.1987,.242;-1.0661,.9611,1.9041;-.1203,.7861,1.7826;1.4042,2.9157,-.0029;.5081,2.8203,-.3603;-1.4784,.0874,1.7248;1.6089,2.0214,.3103;-1.2389,1.6299,-.8316;-1.2611,1.5158,.143;-3.2456,-.3051,-1.1715;-3.0809,-.769,-2.0017;-1.9842,-1.5339,1.0372;-1.0691,-1.7219,.7389; 0.9432004 0.6778065 0.5445774 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= 2.17D-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 -783.144416918558 -783.144416919 1 7.806382965391e+02 -3.200944972702e+03 9.727109537788e+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. PT1057S Wed Jun 28 09:10:37 2023 -24.64518 -24.63838 -24.63378 -19.12276 -19.12061 -19.11707 -19.11676 -19.11161 -19.10953 -6.84922 -1.19251 -1.15146 -1.14531 -1.02040 -1.00844 -1.00721 -1.00273 -0.99841 -0.98833 -0.57140 -0.53558 -0.52972 -0.52395 -0.52139 -0.52052 -0.51296 -0.49330 -0.48985 -0.42897 -0.42560 -0.41712 -0.40865 -0.40267 -0.39887 -0.39412 -0.39157 -0.38269 -0.37789 -0.36503 -0.35171 -0.32292 -0.31958 -0.31744 -0.31597 -0.31246 -0.31020 -0.00228 0.02538 0.02831 0.03659 0.07105 0.08566 0.08875 0.10161 0.10792 0.13138 0.13516 0.14627 0.15028 0.15491 0.15904 0.16661 0.16915 0.17836 0.18309 0.19185 0.19934 0.21570 0.21795 0.22046 0.22342 0.23140 0.23942 0.24879 0.25059 0.25706 0.26430 0.26919 0.27158 0.27217 0.28123 0.28518 0.29124 0.30137 0.30445 0.31416 0.32917 0.33911 0.36153 0.37452 0.39299 0.39629 0.40613 0.42018 0.43581 0.45122 0.47160 0.49222 0.50113 0.50757 0.52444 0.54192 0.54918 0.55211 0.55500 0.56782 0.57341 0.57806 0.59491 0.61701 0.63401 0.64508 0.66090 0.68280 0.68744 0.75404 0.93702 0.94532 0.96650 0.98447 0.98592 1.00288 1.00811 1.01915 1.02537 1.03373 1.04224 1.06108 1.06742 1.07501 1.08504 1.10803 1.12153 1.13697 1.14662 1.17864 1.23745 1.24821 1.25685 1.26408 1.28221 1.30110 1.30557 1.32010 1.33635 1.34268 1.35069 1.36843 1.37315 1.38369 1.40209 1.40579 1.42723 1.43269 1.44023 1.44904 1.45954 1.46936 1.48195 1.49814 1.51907 1.53820 1.53904 1.55805 1.56147 1.60548 1.62852 1.64581 1.65697 1.68511 1.71773 1.73302 1.77037 1.78763 1.79545 1.81998 1.99538 2.01604 2.03238 2.05621 2.10993 2.11572 2.17372 2.20445 2.22039 2.26675 2.27793 2.29636 2.35812 2.36014 2.39582 2.41998 2.46767 2.53488 2.58967 2.65406 2.67082 2.71128 2.71952 2.73116 2.74829 2.76128 2.78884 2.80845 3.07924 3.09055 3.09997 3.10825 3.12579 3.12934 3.13860 3.14991 3.15577 3.16338 3.18029 3.21320 3.23399 3.30664 3.32787 3.34770 3.36229 3.41608 3.51994 3.66866 3.69401 3.72370 3.77351 3.78434 3.80121 3.81314 3.81863 3.84073 3.85089 3.85939 3.86255 3.87946 3.91765 3.92766 3.93509 3.93748 3.94586 3.95437 3.97455 4.09984 4.20963 4.23344 4.35090 4.64744 4.65995 4.95569 5.02041 5.04468 5.06438 5.07534 5.12210 5.29901 5.34415 5.36129 5.40820 5.44388 5.46590 5.56697 5.65494 5.67496 5.69751 5.71418 5.76114 6.30833 6.33259 6.38000 6.40642 6.43855 6.47495 6.52110 6.61038 6.64979 14.54426 49.87481 49.89074 49.91287 49.93090 49.94297 49.96584 66.83731 66.84847 66.85561 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 0.981363 -0.493240 -0.479640 -0.461408 -0.785815 0.321571 0.400711 0.330192 0.416000 -0.719674 0.315376 -0.686334 0.327772 0.381094 0.325630 -0.723446 0.373522 -0.736205 0.317394 -0.820230 0.415366 -1.00000 -2.2983 -4.1601 -4.0106 6.2188 -98.9017 -83.9216 -72.1113 -2.7405 10.4119 5.8839 -13.9235 1.0566 12.8669 -2.7405 10.4119 5.8839 22.8389 -73.7381 -32.4552 -14.4785 1.2220 -6.5913 1.6584 -11.1362 -21.8634 -12.0338 -1632.6787 -1045.7360 -464.2170 6.7685 28.1380 -122.4922 37.6088 71.7212 3.3534 -461.7867 -294.5103 -249.9973 36.7448 21.4618 19.8162 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-191 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF33 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1444169 RMSD=1.343e-09 Dipole=-0.6423952,-0.3225196,2.3387011 Quadrupole=-4.7838095,-4.8422751,9.6260846,5.5814855,-5.0030513,7.5614081 PG=C01 [X(B1F3H11O6)] 0 -1.6098635944 0.0200885809 -0.3720599107 0 -0.8437811277 0.0002227098 -1.5866374492 0 -1.0010240766 0.9904501022 0.499223713 0 -2.9122484534 0.4864282003 -0.6723331495 0 -1.600126251 -1.2997880264 0.1884540985 0 -2.2128183584 -1.3707415499 0.9297680818 0 2.0519579539 0.1496428506 1.978275492 0 0.8480975573 1.2032155386 0.5523207125 0 1.239871537 -1.8121444481 1.6228479953 0 1.8558612677 -1.0405410578 -1.2681703326 0 1.0012940756 -0.7528202452 -1.6244414306 0 0.7596113688 2.366050412 -2.1359168584 0 1.3098674075 2.2393335092 -1.3478905687 0 1.5994025237 -1.6346313909 -0.5287812687 0 0.1238127631 1.6367615579 -2.0757527338 0 1.8173304329 1.1801613419 0.4719140749 0 1.9707875366 0.4422566854 -0.1567921058 0 2.096318116 -0.5453535608 2.6700277864 0 1.5118383377 -0.2362034906 3.3732029601 0 0.8505501493 -2.4103268711 0.9527194749 0 -0.0257808686 -2.022716849 0.7444521705 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:-1.6099,.0201,-.3721;-.8438,.0002,-1.5866;-1.001,.9905,.4992;-2.9122,.4864,-.6723;-1.6001,-1.2998,.1885;-2.2128,-1.3707,.9298;2.052,.1496,1.9783;.8481,1.2032,.5523;1.2399,-1.8121,1.6228;1.8559,-1.0405,-1.2682;1.0013,-.7528,-1.6244;.7596,2.366,-2.1359;1.3099,2.2393,-1.3479;1.5994,-1.6346,-.5288;.1238,1.6368,-2.0758;1.8173,1.1802,.4719;1.9708,.4423,-.1568;2.0963,-.5454,2.67;1.5118,-.2362,3.3732;.8506,-2.4103,.9527;-.0258,-2.0227,.7445; 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/ CONF33 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 46 664.4648835574 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) -0.0217964084 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.436132 0.000000 1.439244 2.314323 0.000000 1.415572 2.313202 2.297686 0.000000 1.433996 2.326593 2.387612 2.377643 0.000000 1.998179 3.175863 2.688687 2.550492 0.964351 0.000000 4.353137 4.595241 3.495032 5.637597 4.317642 4.647500 0.000000 2.880250 2.980736 1.862079 4.019174 3.520117 4.017080 2.143045 0.000000 3.931631 4.234038 3.760144 5.271754 3.222667 3.549122 2.152771 3.223649 0.000000 3.733524 2.910787 3.925608 5.041977 3.759363 4.636175 3.463294 3.060101 3.054964 0.000000 2.997331 1.993190 3.399739 4.214032 3.217631 4.151666 3.859780 2.930501 3.424029 0.969535 0.000000 3.772153 2.910278 3.454863 4.376941 4.940590 5.674273 4.848629 2.930296 5.640592 3.682338 3.169759 0.000000 3.795013 3.115898 3.211193 4.621181 4.832577 5.534409 3.997610 2.213046 5.024406 3.325965 3.020709 0.969445 0.000000 3.614146 3.124253 3.835370 4.987434 3.295987 4.090236 3.110269 3.128357 2.188671 0.982553 1.528331 4.392447 3.970186 0.000000 2.919218 1.963092 2.883311 3.537021 4.089245 4.851605 4.729103 2.760312 5.178821 3.289397 2.585296 0.969393 1.516444 3.908004 0.000000 3.715336 3.565306 2.824864 4.915230 4.231963 4.791538 1.840148 0.972836 3.257607 2.821506 2.965980 3.053831 2.165884 2.995320 3.093072 0.000000 3.611873 3.187734 3.092335 4.910374 3.988150 4.687231 2.156554 1.530468 2.963728 1.856626 2.126528 3.014111 2.254998 2.142374 2.919001 0.981491 0.000000 4.828023 5.202022 4.082231 6.109148 4.515648 4.720003 0.981585 3.016659 1.853334 3.976485 4.436731 5.775826 4.951430 3.415528 5.583443 2.808370 2.997006 0.000000 4.882387 5.495895 4.009852 6.038303 4.578008 4.596805 1.544807 3.235716 2.370928 4.723098 5.050148 6.139053 5.334585 4.145932 5.926696 3.242976 3.623784 0.965218 0.000000 3.703457 3.889710 3.898624 5.019028 2.797001 3.235041 3.008088 3.635659 0.979013 2.796304 3.067867 5.688737 5.207986 1.832301 5.106732 3.749326 3.259322 2.824750 3.320068 0.000000 2.815843 3.193022 3.176541 4.078576 1.819429 2.289661 3.249379 3.347718 1.554926 2.925046 2.877356 5.307979 4.932234 2.100703 4.622523 3.705370 3.297669 3.223934 3.530755 0.980598 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:1.4473,-.8522,-.1778;1.5231,.1386,.8592;.8332,-.227,-1.3195;2.7648,-1.2078,-.5538;.6837,-1.9618,.3142;.7199,-2.7097,-.2935;-2.5957,.4303,-1.1575;-.5354,1.018,-1.1091;-2.4465,-1.1987,.242;-1.0661,.9611,1.9041;-.1203,.7861,1.7826;1.4042,2.9157,-.0029;.5081,2.8203,-.3603;-1.4784,.0874,1.7248;1.6089,2.0214,.3103;-1.2389,1.6299,-.8316;-1.2611,1.5158,.143;-3.2456,-.3051,-1.1715;-3.0809,-.769,-2.0017;-1.9842,-1.5339,1.0372;-1.0691,-1.7219,.7389; 0.9432004 0.6778065 0.5445774 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= 5.49D-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 -783.148660163444 -783.181967627202 -0.033307463758 -783.182136636052 -0.000169008850 -783.182292375677 -0.000155739625 -783.182301436303 -0.000009060626 -783.182302322997 -0.000000886694 -783.182302339899 -0.000000016902 -783.182302348104 -0.000000008205 -783.182302348131 -0.000000000028 -783.182302348 9 7.805232354458e+02 -3.201301121585e+03 9.731442783251e+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. PT1178.600S Wed Jun 28 09:13:05 2023 -24.64314 -24.63632 -24.63194 -19.12241 -19.11989 -19.11665 -19.11665 -19.10964 -19.10915 -6.83906 -1.18876 -1.14849 -1.14227 -1.01884 -1.00695 -1.00561 -1.00098 -0.99620 -0.98659 -0.56795 -0.53352 -0.52798 -0.52210 -0.51989 -0.51893 -0.51051 -0.49039 -0.48688 -0.42798 -0.42443 -0.41617 -0.40824 -0.40212 -0.39886 -0.39385 -0.39101 -0.38197 -0.37713 -0.36410 -0.35059 -0.32291 -0.31964 -0.31760 -0.31602 -0.31183 -0.31017 -0.00273 0.02483 0.02770 0.03587 0.06918 0.08410 0.08724 0.09934 0.10497 0.12824 0.13129 0.14381 0.14686 0.15200 0.15587 0.16025 0.16354 0.17407 0.18093 0.18810 0.19465 0.20925 0.21364 0.21699 0.21870 0.22412 0.23759 0.24237 0.24423 0.25137 0.25492 0.25658 0.25890 0.26534 0.26775 0.27704 0.28122 0.29039 0.29346 0.30210 0.30853 0.32209 0.35269 0.35751 0.37453 0.37953 0.39554 0.40735 0.41147 0.42047 0.43213 0.43768 0.44952 0.47527 0.48364 0.48783 0.50489 0.51546 0.51879 0.52921 0.53612 0.54023 0.54773 0.55615 0.56932 0.57072 0.59017 0.59765 0.59793 0.60977 0.61734 0.63440 0.64300 0.65646 0.66675 0.67189 0.68709 0.69986 0.71356 0.73821 0.74604 0.76574 0.77183 0.78328 0.81038 0.81505 0.82655 0.84116 0.85452 0.86513 0.88518 0.88795 0.89810 0.91392 0.92268 0.93800 0.94893 0.95286 0.97291 0.97899 0.98777 0.99404 1.00612 1.01631 1.02441 1.02877 1.03036 1.03802 1.04110 1.05499 1.06567 1.08084 1.08194 1.09660 1.10639 1.11809 1.12798 1.13957 1.14524 1.15687 1.16995 1.17953 1.19212 1.20151 1.20765 1.21460 1.22857 1.23447 1.24541 1.25521 1.26913 1.27185 1.29181 1.29833 1.31287 1.32435 1.33358 1.33871 1.34777 1.36343 1.37028 1.38234 1.38832 1.39838 1.40831 1.41526 1.43130 1.44226 1.44496 1.47415 1.48006 1.49174 1.50915 1.51271 1.52934 1.54988 1.57038 1.59367 1.59654 1.60439 1.61788 1.64121 1.64409 1.67881 1.68490 1.69918 1.71633 1.73539 1.75802 1.77820 1.79470 1.82004 1.83495 1.88131 1.89693 1.90348 1.94345 1.94464 1.98162 2.00300 2.02811 2.04579 2.08740 2.12654 2.18051 2.19991 2.20889 2.22605 2.25160 2.27222 2.28010 2.29887 2.32302 2.34210 2.49710 2.53974 2.58708 2.66461 2.68044 2.70183 2.72047 2.73760 2.74504 2.77465 2.79458 2.80077 2.81916 2.83467 2.86228 2.92203 2.97608 2.98537 3.02723 3.09603 3.11723 3.15435 3.16948 3.19903 3.21715 3.26544 3.27497 3.29714 3.30550 3.32260 3.34321 3.36232 3.37155 3.38279 3.39829 3.42136 3.43644 3.46299 3.47566 3.48812 3.50424 3.51207 3.51702 3.53146 3.55625 3.57377 3.58792 3.63308 3.69848 3.74770 3.83240 3.89072 3.90164 3.92892 3.95690 3.98826 4.02825 4.04265 4.07075 4.09629 4.10755 4.14356 4.17456 4.18203 4.20432 4.21605 4.23777 4.27918 4.31414 4.33689 4.35538 4.37057 4.40130 4.64724 4.65180 4.65767 4.67558 4.68153 4.69114 4.71338 4.71500 4.72215 4.75099 4.76912 4.77376 4.79451 4.80443 4.84486 4.85849 4.87589 4.89560 4.90009 4.91122 4.91710 4.93651 4.96841 4.98441 5.00080 5.01813 5.02351 5.02760 5.03928 5.04993 5.05438 5.06651 5.07874 5.10380 5.15287 5.16466 5.19912 5.20262 5.22759 5.23535 5.25463 5.26609 5.27687 5.30030 5.30536 5.31656 5.32056 5.33126 5.35044 5.37421 5.38215 5.39109 5.41533 5.42782 5.44084 5.45183 5.46333 5.46679 5.49471 5.51405 5.56407 5.59252 5.60543 5.61183 5.62074 5.63696 5.65386 5.65825 5.69385 5.71545 5.72842 5.74443 5.79334 5.81953 5.83504 5.85284 5.87121 5.91181 5.98787 6.10832 6.42159 6.47272 6.49529 6.51034 6.53509 6.60634 6.65350 6.65985 6.66334 6.67501 6.70029 6.70786 6.73474 6.74197 6.79764 6.85526 6.87308 6.92171 6.93960 6.95699 6.98618 6.99978 7.01612 7.02655 7.03745 7.06907 7.07574 7.09408 7.10486 7.11643 7.12743 7.15935 7.22625 7.31917 7.37509 7.38377 7.42654 7.44873 7.64002 8.04381 8.08140 14.33907 14.34350 14.36261 14.37738 14.38207 14.38588 14.39234 14.39797 14.40273 14.41759 14.43112 14.44018 14.44930 14.45351 14.46848 14.48082 14.49662 14.55191 14.63901 14.66073 14.67885 14.71176 14.72591 14.78372 14.98717 15.07257 15.08524 15.09408 15.09766 15.11384 16.00317 19.34685 19.35031 19.37176 19.37655 19.38329 19.39828 19.42231 19.43377 19.45143 19.49818 19.52388 19.56643 19.57764 19.63073 19.64758 50.00701 50.01793 50.05681 50.06381 50.07542 50.18013 66.98730 67.06658 67.07838 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 1.237475 -0.451217 -0.511082 -0.542527 -0.959680 0.291321 0.457052 0.349230 0.426623 -0.745884 0.323285 -0.757639 0.361955 0.402742 0.360665 -0.765092 0.387407 -0.757252 0.286616 -0.900926 0.506928 -1.00000 -2.4189 -3.8712 -3.8039 5.9420 -97.2046 -82.6734 -71.4952 -2.4763 9.9850 5.7010 -13.4135 1.1177 12.2959 -2.4763 9.9850 5.7010 19.2151 -69.2308 -31.1832 -13.8883 1.9643 -5.6630 1.1950 -10.7492 -21.1210 -11.5830 -1607.6167 -1028.6872 -461.6937 10.3836 26.9579 -116.1391 36.2621 68.1236 4.0027 -454.4211 -292.2354 -246.7937 35.5380 20.3941 19.5283 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-191 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF33 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1823023 RMSD=6.026e-09 Dipole=-0.5196154,-0.3185326,2.2569044 Quadrupole=-4.6806249,-4.6179631,9.298588,5.3550748,-4.8556142,7.1567807 PG=C01 [X(B1F3H11O6)] 0 -1.6098635944 0.0200885809 -0.3720599107 0 -0.8437811277 0.0002227098 -1.5866374492 0 -1.0010240766 0.9904501022 0.499223713 0 -2.9122484534 0.4864282003 -0.6723331495 0 -1.600126251 -1.2997880264 0.1884540985 0 -2.2128183584 -1.3707415499 0.9297680818 0 2.0519579539 0.1496428506 1.978275492 0 0.8480975573 1.2032155386 0.5523207125 0 1.239871537 -1.8121444481 1.6228479953 0 1.8558612677 -1.0405410578 -1.2681703326 0 1.0012940756 -0.7528202452 -1.6244414306 0 0.7596113688 2.366050412 -2.1359168584 0 1.3098674075 2.2393335092 -1.3478905687 0 1.5994025237 -1.6346313909 -0.5287812687 0 0.1238127631 1.6367615579 -2.0757527338 0 1.8173304329 1.1801613419 0.4719140749 0 1.9707875366 0.4422566854 -0.1567921058 0 2.096318116 -0.5453535608 2.6700277864 0 1.5118383377 -0.2362034906 3.3732029601 0 0.8505501493 -2.4103268711 0.9527194749 0 -0.0257808686 -2.022716849 0.7444521705