Gaussian 16 GINC-BELVIS15 LAMSABHI Optimization acidity/ CONF20 gas EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 17 17 30 30 198 (5D, 7F) 6-311+G(d,p) 45 45 C1[X(H11O6)] C1[X(H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 -1 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.2306,-.2196,-.6011;1.0945,-1.216,.6882;2.1043,-.3871,-.957;.4623,.7756,-1.867;-.3624,-1.0299,-.9558;-.0031,2.2751,-.1934;-1.3201,.1129,1.7999;-.8064,.8676,1.455;.8372,-1.8671,1.408;.1825,-2.4032,.9537;-.6335,-.559,1.9289;.917,1.1446,.2113;-1.3123,-1.2621,-.9041;-1.5808,-.8106,-.0914;-.1766,1.2793,-2.4222;-.9702,.7517,-2.2961;.4629,1.9576,.5861; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187225/Gau-19689.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187225/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/ga #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF20 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 1 2 4 5 6 7 7 8 9 9 12 13 15 2 3 4 5 12 9 15 13 17 8 11 17 10 11 17 14 16 1.6351 0.9582 1.7841 1.8221 1.6185 1.0041 0.985 0.9792 0.962 0.9759 0.9693 1.8853 0.9604 2.036 1.0038 0.9677 0.9613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 2 3 3 3 4 4 5 1 1 8 7 2 2 10 7 1 5 4 6 6 8 1 1 1 1 1 1 1 1 1 1 4 5 7 8 9 9 9 11 12 13 15 17 17 17 3 4 5 12 4 5 12 5 12 12 15 13 11 17 10 11 11 9 17 14 16 8 12 12 105.2032 149.7153 79.0326 95.8381 103.098 130.3225 120.7007 74.5409 78.6115 107.6473 164.6911 160.6058 102.1327 164.6658 101.3998 87.2447 89.2672 157.3611 163.2798 101.705 100.4239 103.7792 100.5972 90.4814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 1 1 2 2 9 9 7 7 -1 -2 174.4257 estimate D2E/DX2|estimate D2E/DX2 170.4435 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 3 4 4 5 5 12 12 2 3 5 12 2 3 4 12 2 3 4 5 1 1 11 8 7 7 2 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 7 7 8 8 9 9 12 12 9 9 9 9 9 9 9 9 4 4 4 4 5 5 5 5 12 12 12 12 15 13 8 11 17 17 11 11 17 17 10 11 10 11 10 11 10 11 15 15 15 15 13 13 13 13 17 17 17 17 16 14 17 9 6 12 7 7 6 8 -109.7711 161.4861 45.3691 -43.3737 18.3159 -70.4268 124.8557 36.1129 10.7843 169.5838 40.9041 -71.2167 74.4536 175.1665 -90.6087 -18.2448 -102.9416 145.5097 46.9264 -22.6224 -32.8311 -10.4963 32.7263 -63.5177 102.8011 1.7654 33.9344 -67.5157 -41.7863 62.3302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 204 A 198 A 304 204 294.8720156767 17 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= 198 RedAO= T EigKep= 3.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 19 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00155 0.00275 0.00447 0.00511 0.00717 0.01545 0.02045 0.02730 0.02899 0.03417 0.04036 0.04611 0.04965 0.05246 0.06188 0.06461 0.06835 0.07746 0.07961 0.08048 0.08853 0.09594 0.09910 0.10346 0.12250 0.13848 0.16110 0.17056 0.18316 0.19715 0.20545 0.24464 0.28624 0.43659 0.45607 0.49944 0.51251 0.51981 0.52348 0.54846 0.55157 0.55460 0.56037 0.57273 -2.83252890e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.05875 1.81624 3.41762 3.48226 3.26861 1.91599 1.86872 1.85668 1.82897 1.84879 1.84430 3.60797 1.81786 3.67019 1.88039 1.83997 1.82880 1.86493 2.55168 1.40536 1.62370 1.85197 2.30463 2.15325 1.25644 1.30579 1.79480 2.83771 2.80377 1.78913 2.82937 1.80306 1.58756 1.77505 2.76895 2.79060 1.78191 1.74951 1.85984 1.75195 1.59566 3.02720 3.04628 -1.62353 2.89023 1.25924 -0.51018 0.65373 -1.11569 2.44409 0.67467 0.10958 3.02223 0.75810 -1.14928 1.50599 -2.95864 -1.28799 -0.08175 -1.81317 2.50670 0.76961 -0.40010 -0.69010 -0.54872 0.69085 -1.10751 1.64443 -0.12305 0.47559 -1.33611 -0.73771 1.13194 -0.00002 -0.00000 0.00002 0.00002 -0.00003 0.00002 -0.00000 -0.00003 0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00000 0.00003 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00006 0.00003 -0.00002 0.00001 -0.00004 0.00001 0.00002 0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00141 0.00001 -0.00029 -0.00182 -0.00021 0.00026 0.00006 0.00014 0.00003 0.00003 0.00004 -0.00056 -0.00002 -0.00111 0.00004 0.00001 0.00003 -0.00010 0.00053 -0.00003 0.00095 -0.00048 -0.00018 -0.00036 0.00036 -0.00039 0.00037 -0.00010 0.00014 0.00010 -0.00008 0.00019 -0.00055 0.00061 0.00048 0.00045 -0.00011 -0.00010 0.00010 -0.00001 -0.00051 -0.00007 0.00045 -0.00007 -0.00058 -0.00021 -0.00072 -0.00024 -0.00075 -0.00004 -0.00055 -0.00136 -0.00179 -0.00172 -0.00216 0.00036 0.00019 -0.00010 -0.00057 0.00091 0.00045 0.00121 0.00111 0.00201 0.00019 -0.00060 -0.00201 0.00046 0.00062 0.00189 0.00178 -0.00082 -0.00082 0.00004 -0.00001 0.00035 0.00088 -0.00031 -0.00000 -0.00004 -0.00009 -0.00001 -0.00005 -0.00000 0.00067 -0.00000 0.00023 0.00005 0.00000 0.00000 0.00001 0.00002 0.00011 0.00008 -0.00010 0.00002 0.00005 -0.00027 0.00016 -0.00013 0.00001 0.00024 0.00005 -0.00009 -0.00002 -0.00022 0.00000 -0.00004 -0.00012 -0.00014 0.00004 0.00005 0.00005 0.00001 0.00028 0.00003 0.00028 0.00029 -0.00025 -0.00024 0.00035 0.00036 0.00019 0.00019 -0.00005 -0.00053 -0.00054 -0.00044 0.00012 0.00023 -0.00014 -0.00001 0.00024 0.00016 0.00018 0.00037 0.00015 -0.00031 0.00037 0.00023 -0.00032 -0.00037 -0.00035 -0.00029 -0.00027 -0.00022 -0.00138 0.00000 0.00006 -0.00094 -0.00051 0.00026 0.00002 0.00004 0.00002 -0.00002 0.00004 0.00012 -0.00002 -0.00088 0.00009 0.00001 0.00004 -0.00008 0.00055 0.00008 0.00103 -0.00057 -0.00016 -0.00031 0.00009 -0.00024 0.00024 -0.00009 0.00038 0.00014 -0.00018 0.00017 -0.00077 0.00061 0.00044 0.00034 -0.00025 -0.00007 0.00015 0.00004 -0.00050 0.00021 0.00048 0.00021 -0.00029 -0.00046 -0.00096 0.00011 -0.00039 0.00015 -0.00035 -0.00140 -0.00232 -0.00226 -0.00260 0.00047 0.00043 -0.00024 -0.00057 0.00116 0.00061 0.00140 0.00148 0.00216 -0.00012 -0.00023 -0.00178 0.00015 0.00025 0.00155 0.00149 -0.00109 -0.00103 3.05737 1.81625 3.41768 3.48132 3.26810 1.91625 1.86874 1.85672 1.82898 1.84877 1.84434 3.60809 1.81784 3.66931 1.88048 1.83997 1.82883 1.86485 2.55223 1.40545 1.62473 1.85140 2.30446 2.15295 1.25653 1.30556 1.79504 2.83762 2.80415 1.78928 2.82919 1.80324 1.58679 1.77566 2.76939 2.79093 1.78166 1.74944 1.85999 1.75199 1.59516 3.02741 3.04676 -1.62332 2.88994 1.25878 -0.51115 0.65384 -1.11608 2.44424 0.67431 0.10817 3.01991 0.75584 -1.15188 1.50647 -2.95821 -1.28822 -0.08232 -1.81201 2.50731 0.77101 -0.39862 -0.68794 -0.54884 0.69062 -1.10930 1.64458 -0.12280 0.47714 -1.33461 -0.73880 1.13091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000015 0.001681 0.000567 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.408469e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 7 7 8 9 9 12 13 15 2 3 4 5 12 9 15 13 17 8 11 17 10 11 17 14 16 1.6186 0.9611 1.8085 1.8427 1.7297 1.0139 0.9889 0.9825 0.9678 0.9783 0.976 1.9093 0.962 1.9422 0.9951 0.9737 0.9678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 2 3 3 3 4 4 5 1 1 8 7 2 2 10 7 1 5 4 6 6 8 1 1 1 1 1 1 1 1 1 1 4 5 7 8 9 9 9 11 12 13 15 17 17 17 3 4 5 12 4 5 12 5 12 12 15 13 11 17 10 11 11 9 17 14 16 8 12 12 106.8526 146.2007 80.5214 93.0313 106.11 132.0453 123.3724 71.9889 74.8163 102.8342 162.5889 160.6443 102.5098 162.1109 103.3079 90.9607 101.7027 158.6492 159.8894 102.0957 100.2394 106.5611 100.3796 91.4247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 1 2 9 7 -1 173.4458 -DE/DX|=|0.0 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 3 4 4 5 5 12 12 2 3 5 12 2 3 4 12 2 3 4 5 1 1 11 8 7 7 2 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 7 7 8 8 9 9 12 9 9 9 9 9 9 9 9 4 4 4 4 5 5 5 5 12 12 12 12 15 13 8 11 17 17 11 11 17 10 11 10 11 10 11 10 11 15 15 15 15 13 13 13 13 17 17 17 17 16 14 17 9 6 12 7 7 6 -93.0216 165.5979 72.1492 -29.2314 37.4562 -63.9244 140.036 38.6555 6.2782 173.161 43.4358 -65.8489 86.2871 -169.5177 -73.7962 -4.6841 -103.8869 143.6233 44.0954 -22.9238 -39.54 -31.4394 39.5825 -63.4557 94.219 -7.0502 27.2494 -76.5532 -42.2674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0162610195 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.2306,-.2196,-.6011;1.0945,-1.216,.6882;2.1043,-.3871,-.9571;.4623,.7756,-1.867;-.3624,-1.0299,-.9558;-.0031,2.2751,-.1934;-1.3201,.1129,1.7999;-.8064,.8676,1.455;.8372,-1.8671,1.4079;.1825,-2.4032,.9537;-.6335,-.559,1.929;.917,1.1446,.2113;-1.3123,-1.2621,-.9041;-1.5808,-.8106,-.0914;-.1766,1.2793,-2.4222;-.9702,.7517,-2.2961;.4629,1.9576,.5861; 0.000000 1.635128 0.000000 0.958157 2.100816 0.000000 1.784132 3.300773 2.208164 0.000000 1.822125 2.204568 2.549057 2.184080 0.000000 2.812748 3.764260 3.480158 2.294712 3.410733 0.000000 3.518769 2.971944 4.424648 4.130665 3.133221 3.222309 0.000000 3.091764 2.922819 3.983029 3.557200 3.099910 2.311674 0.975928 0.000000 2.627812 1.004098 3.064150 4.224884 2.779823 4.519767 2.954337 3.190957 0.000000 2.878232 1.520460 3.377699 4.259042 2.414377 4.820441 3.050315 3.453555 0.960404 0.000000 3.160885 2.226443 3.981685 4.170260 2.935478 3.596409 0.969349 1.513186 2.036021 2.240031 0.000000 1.618462 2.414837 2.262953 2.159212 2.779857 1.512731 2.931397 2.143320 3.241735 3.698340 2.873456 0.000000 2.764934 2.886243 3.527194 2.868506 0.979186 3.838027 3.033535 3.218185 3.214360 2.643505 2.996908 3.464986 0.000000 2.917728 2.815967 3.808999 3.137338 1.509885 3.467106 2.120796 2.409810 3.035001 2.595763 2.245587 3.186467 0.967716 0.000000 2.746498 4.185303 3.182149 0.984977 2.741738 2.447219 4.527052 3.949513 5.059410 5.008639 4.745580 2.854714 3.170608 3.431000 0.000000 2.942822 4.128097 3.541570 1.495648 2.310815 2.770784 4.160258 3.756456 4.883138 4.673700 4.436496 3.162796 2.471794 2.770204 0.961324 0.000000 2.595960 3.237476 3.251671 2.722956 3.461728 0.962028 2.838243 1.885300 3.929908 4.385250 3.055945 1.003824 3.967125 3.506899 3.149353 3.437268 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.3632,-.4749,-1.2633;1.27,-.483,-1.1838;-.5737,-.8004,-2.1396;-1.9458,-.4785,-.4397;-.0966,-1.3772,.2971;-1.5148,1.7166,.072;1.4266,1.1807,1.2739;.6763,1.5829,.7967;2.2457,-.5677,-.9622;2.2341,-1.2874,-.3264;1.9139,.7458,.5577;-.5379,1.0926,-.9;.1184,-1.556,1.2355;.4975,-.7105,1.5146;-2.6704,-.4351,.2261;-2.2221,-.7984,.9949;-.7196,1.9527,-.4154; 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0.000000 1.618621 0.000000 0.961114 2.108480 0.000000 1.808524 3.279610 2.271374 0.000000 1.842730 2.243484 2.586820 2.146046 0.000000 2.868197 3.758165 3.556588 2.196797 3.333903 0.000000 3.563907 2.956321 4.478011 4.085295 3.071114 3.271459 0.000000 3.184905 2.937050 4.090127 3.535757 3.066490 2.373901 0.978338 0.000000 2.625724 1.013897 3.085591 4.213645 2.862046 4.479208 2.873219 3.128771 0.000000 2.957943 1.549966 3.403065 4.414886 2.684098 4.981547 3.183983 3.611865 0.961972 0.000000 3.187664 2.205921 4.015605 4.130694 2.909876 3.631753 0.975962 1.524233 1.942182 2.335676 0.000000 1.729676 2.430599 2.396756 2.150330 2.793463 1.507946 2.948710 2.174827 3.208367 3.831526 2.882784 0.000000 2.788788 2.975465 3.567036 2.763673 0.982513 3.681458 2.958106 3.139985 3.372696 3.054688 3.005248 3.435514 0.000000 2.973808 2.864568 3.871793 3.103168 1.521276 3.395305 2.032920 2.334989 3.102926 2.932274 2.230766 3.184834 0.973669 0.000000 2.767959 4.141900 3.255123 0.988882 2.677318 2.248822 4.404895 3.838259 5.017934 5.169834 4.646243 2.784895 3.000406 3.330731 0.000000 2.955882 4.076201 3.589961 1.501559 2.220710 2.623648 4.026520 3.641767 4.838642 4.848127 4.330031 3.114652 2.261726 2.651191 0.967759 0.000000 2.685948 3.248963 3.375971 2.665241 3.414467 0.967847 2.856147 1.909255 3.881781 4.520272 3.070927 0.995060 3.852711 3.434795 2.999092 3.310539 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.2857,-.6903,-1.2813;1.3208,-.6047,-1.1035;-.4501,-1.1275,-2.1213;-1.8977,-.5231,-.4786;-.1359,-1.3366,.4378;-1.5538,1.6222,-.154;1.3835,1.213,1.2272;.6593,1.613,.705;2.2999,-.5538,-.845;2.4354,-1.3562,-.3318;1.899,.7406,.5464;-.4956,1.009,-1.0361;-.0686,-1.3572,1.4178;.3995,-.5247,1.6077;-2.6063,-.3359,.1852;-2.1757,-.655,.9911;-.7234,1.8671,-.5868; 2.0381207 1.3712933 1.2850889 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 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= 198 RedAO= T EigKep= 4.13D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 -9.76827935e-02 -4.10866174e-01 -1.87190309e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 -0.000348317 -0.000574853 -0.001740037 0.001511952 0.000446299 -0.001071409 0.003039387 -0.000845637 -0.001108849 0.002835845 -0.001790278 0.002040090 0.003832069 0.000472923 -0.000606920 -0.000814386 0.002906650 -0.003081116 -0.003598440 -0.001062946 -0.001454394 0.001626236 0.003311570 0.000075644 -0.001111191 0.001297096 0.003404752 -0.001520232 -0.003683828 -0.001099529 0.002954245 -0.002737993 0.002085131 0.001228033 0.000168072 -0.000017601 -0.001737966 -0.000970282 -0.002310569 -0.002451307 0.001571031 0.003545317 0.000063615 0.003720213 -0.000853904 -0.004093002 -0.002248289 -0.000902582 -0.001416542 0.000020252 0.003095976 0.004093002 0.002124738 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.300782843025 -458.300783291675 -0.000000448650 -458.300783240711 0.000000050963 -458.300783333480 -0.000000092769 -458.300783334061 -0.000000000581 -458.300783334185 -0.000000000123 -458.300783334186 -0.000000000002 -458.300783334 7 4.568454292341e+02 -1.686296109192e+03 4.753887996340e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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) PT5158.600S Tue Jul 18 13:17:37 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.152543 0.427765 0.242689 0.386027 0.351426 0.273958 -0.693127 0.378573 -0.684524 0.239897 0.301590 0.415151 -0.679041 0.312113 -0.663006 0.261835 -0.718781 -1.00000 -18.96802 -18.96161 -18.96039 -18.96011 -18.95590 -18.91694 -0.86286 -0.85383 -0.84798 -0.84496 -0.83755 -0.76671 -0.37566 -0.36755 -0.36433 -0.36061 -0.35790 -0.28358 -0.25555 -0.25143 -0.24170 -0.23359 -0.21956 -0.16876 -0.16366 -0.15840 -0.15486 -0.15218 -0.12474 -0.12266 0.14686 0.18289 0.19587 0.21240 0.22551 0.24367 0.25120 0.25721 0.25878 0.28625 0.29406 0.29772 0.31348 0.31967 0.32267 0.33876 0.34538 0.34981 0.35549 0.36323 0.36883 0.37933 0.38987 0.39200 0.40076 0.40195 0.42097 0.42920 0.45192 0.46575 0.52587 0.54023 0.56325 0.57502 0.60713 0.65614 0.66996 0.67365 0.68059 0.68403 0.70586 0.73282 0.74665 0.75648 0.78507 0.79939 1.07611 1.09426 1.10886 1.12350 1.13006 1.14849 1.15560 1.16146 1.17094 1.18000 1.19016 1.19142 1.20822 1.22990 1.24648 1.25829 1.26865 1.32966 1.36720 1.40458 1.40877 1.42799 1.43297 1.46232 1.47080 1.50808 1.53048 1.53990 1.54586 1.57987 1.59116 1.61645 1.61837 1.67688 1.70084 1.70980 1.72301 1.75369 1.77328 1.79784 1.84442 1.88315 1.89434 1.92486 1.95574 1.97230 2.07196 2.18407 2.20567 2.22294 2.25930 2.33886 2.39280 2.42432 2.46790 2.57555 2.59518 2.64728 2.68574 2.73002 2.73986 2.80100 2.81924 2.84960 2.86664 2.88862 2.93123 2.95285 3.07062 3.21872 3.25586 3.26498 3.27079 3.27380 3.28320 3.28650 3.30141 3.31236 3.31377 3.32572 3.37535 3.39225 3.46830 3.47827 3.50452 3.52421 3.55481 3.82240 3.85092 3.85900 3.87462 3.93068 4.04089 4.06043 4.06846 4.08173 4.08322 4.11898 5.14413 5.15624 5.16868 5.18911 5.20973 5.24652 5.33433 5.49333 5.52455 5.53948 5.55067 5.59082 5.75309 5.76743 5.79839 5.82747 5.83998 5.87571 50.03597 50.04265 50.04909 50.05903 50.07587 50.16969 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.145331 0.429485 0.244540 0.376233 0.342859 0.290256 -0.716943 0.364851 -0.710802 0.233409 0.350782 0.381370 -0.686255 0.331259 -0.672673 0.282102 -0.695142 -1.00000 1.32000668e-01 -5.69381950e-01 -2.87521073e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3355 -1.4472 -0.7308 1.6556 -63.8542 -54.6221 -51.7208 -4.4459 0.2676 3.4643 -7.1218 2.1103 5.0115 -4.4459 0.2676 3.4643 20.6839 -14.5570 -12.2730 2.8284 -3.1476 9.1931 -14.7001 -1.7275 -6.9640 -10.5449 -858.2625 -428.2840 -321.4195 -37.3786 29.4720 -10.5092 29.3924 -1.5750 14.5747 -170.6670 -182.8720 -140.4560 -16.1133 -15.1262 -1.3685 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.3007833 2.481E-9 2.557E-5 4.0586832,2.010985,-6.0696681,-1.9259413,-1.442803,2.3064367 C01 [X(H11O6)] 0.3246795 -0.5157934 -0.2298451 0.000010634 -0.000028974 0.000077123 -0.000003566 0.000032924 -0.000027379 -0.000007218 0.000009597 -0.000012422 0.000007236 0.000032917 -0.000000358 -0.000061114 0.000040177 0.000035062 0.000006234 0.000009549 -0.000008929 0.000026178 0.000009742 -0.000021526 -0.000038079 -0.000024331 0.000040307 -0.000009949 -0.000045673 0.000013650 0.000013326 -0.000002761 0.000003943 0.000014039 0.000014361 -0.000010241 0.000029978 -0.000026714 -0.000050423 0.000016989 -0.000029086 -0.000040901 0.000011900 0.000003776 0.000004268 0.000001563 -0.000014328 -0.000013689 -0.000008082 -0.000004998 0.000002284 -0.000010069 0.000023824 0.000009231 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.2801,-.2954,-.6337;1.0954,-1.2165,.6843;2.1475,-.4971,-.9953;.4696,.7778,-1.8429;-.3923,-.9876,-.9793;.0025,2.2479,-.2787;-1.3513,.0612,1.7433;-.8562,.8464,1.4342;.8331,-1.7868,1.4806;.3744,-2.5307,1.0787;-.641,-.5912,1.8928;.9224,1.1637,.2235;-1.3688,-1.0961,-.979;-1.6142,-.733,-.1095;-.2046,1.3233,-2.3182;-.9878,.7663,-2.2043;.4172,1.9579,.5463; Gaussian 16 GINC-BELVIS15 LAMSABHI Optimization acidity/ CONF20 gas EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.2801,-.2954,-.6337;1.0954,-1.2165,.6843;2.1475,-.4971,-.9953;.4696,.7778,-1.8429;-.3923,-.9876,-.9793;.0025,2.2479,-.2787;-1.3513,.0612,1.7433;-.8562,.8464,1.4342;.8331,-1.7868,1.4806;.3744,-2.5307,1.0787;-.641,-.5912,1.8928;.9224,1.1637,.2235;-1.3688,-1.0961,-.979;-1.6142,-.733,-.1095;-.2046,1.3233,-2.3182;-.9878,.7663,-2.2043;.4172,1.9579,.5463; Optimization acidity/ CONF20 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/gas/CONF20/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 7 7 8 9 9 12 13 15 2 3 4 5 12 9 15 13 17 8 11 17 10 11 17 14 16 1.6186 0.9611 1.8085 1.8427 1.7297 1.0139 0.9889 0.9825 0.9678 0.9783 0.976 1.9093 0.962 1.9422 0.9951 0.9737 0.9678 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 2 3 3 3 4 4 5 1 1 8 7 2 2 10 7 1 5 4 6 6 8 1 1 1 1 1 1 1 1 1 1 4 5 7 8 9 9 9 11 12 13 15 17 17 17 3 4 5 12 4 5 12 5 12 12 15 13 11 17 10 11 11 9 17 14 16 8 12 12 106.8526 146.2007 80.5214 93.0313 106.11 132.0453 123.3724 71.9889 74.8163 102.8342 162.5889 160.6443 102.5098 162.1109 103.3079 90.9607 101.7027 158.6492 159.8894 102.0957 100.2394 106.5611 100.3796 91.4247 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 1 1 2 2 9 9 7 7 -1 -2 173.4458 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.5392 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 3 4 4 5 5 12 12 2 3 5 12 2 3 4 12 2 3 4 5 1 1 11 8 7 7 2 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 7 7 8 8 9 9 12 12 9 9 9 9 9 9 9 9 4 4 4 4 5 5 5 5 12 12 12 12 15 13 8 11 17 17 11 11 17 17 10 11 10 11 10 11 10 11 15 15 15 15 13 13 13 13 17 17 17 17 16 14 17 9 6 12 7 7 6 8 -93.0216 165.5979 72.1492 -29.2314 37.4562 -63.9244 140.036 38.6555 6.2782 173.161 43.4358 -65.8489 86.2871 -169.5177 -73.7962 -4.6841 -103.8869 143.6233 44.0954 -22.9238 -39.54 -31.4394 39.5825 -63.4557 94.219 -7.0502 27.2494 -76.5532 -42.2674 64.8556 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00059 0.00075 0.00082 0.00090 0.00257 0.00377 0.00462 0.00625 0.00680 0.00767 0.00928 0.01033 0.01116 0.01271 0.01527 0.01849 0.02055 0.02402 0.02445 0.02758 0.03095 0.03389 0.03685 0.04563 0.05982 0.08166 0.08645 0.09729 0.10001 0.12646 0.15821 0.16525 0.21146 0.36590 0.40965 0.45088 0.46292 0.47248 0.47511 0.49024 0.51341 0.51822 0.53688 0.53735 Angle between quadratic step and forces= 65.94 degrees. 1 2 3 0.00205095 0.00000453 0.00000000 0.00001154 0.00000160 0.00000160 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.05875 1.81624 3.41762 3.48226 3.26861 1.91599 1.86872 1.85668 1.82897 1.84879 1.84430 3.60797 1.81786 3.67019 1.88039 1.83997 1.82880 1.86493 2.55168 1.40536 1.62370 1.85197 2.30463 2.15325 1.25644 1.30579 1.79480 2.83771 2.80377 1.78913 2.82937 1.80306 1.58756 1.77505 2.76895 2.79060 1.78191 1.74951 1.85984 1.75195 1.59566 3.02720 3.04628 -1.62353 2.89023 1.25924 -0.51018 0.65373 -1.11569 2.44409 0.67467 0.10958 3.02223 0.75810 -1.14928 1.50599 -2.95864 -1.28799 -0.08175 -1.81317 2.50670 0.76961 -0.40010 -0.69010 -0.54872 0.69085 -1.10751 1.64443 -0.12305 0.47559 -1.33611 -0.73771 1.13194 -0.00002 -0.00000 0.00002 0.00002 -0.00003 0.00002 -0.00000 -0.00003 0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00000 0.00003 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00006 0.00003 -0.00002 0.00001 -0.00004 0.00001 0.00002 0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00216 -0.00000 0.00476 0.00044 -0.00363 0.00038 -0.00039 -0.00010 -0.00012 -0.00021 0.00006 0.00323 -0.00004 -0.00121 0.00042 0.00002 0.00010 0.00038 0.00193 0.00103 0.00326 -0.00271 0.00058 -0.00079 -0.00094 -0.00061 -0.00099 -0.00092 0.00117 0.00031 -0.00116 0.00029 -0.00171 0.00237 0.00189 0.00226 -0.00056 -0.00015 0.00129 0.00043 -0.00082 0.00014 0.00064 0.00196 -0.00015 -0.00111 -0.00322 0.00292 0.00082 0.00124 -0.00087 -0.00202 -0.00537 -0.00639 -0.00592 0.00184 0.00331 -0.00135 -0.00194 0.00494 0.00232 0.00584 0.00670 0.00720 -0.00183 0.00188 -0.00227 -0.00133 -0.00164 0.00185 0.00176 -0.00547 -0.00428 -0.00216 -0.00000 0.00476 0.00044 -0.00363 0.00038 -0.00039 -0.00010 -0.00012 -0.00021 0.00006 0.00323 -0.00004 -0.00121 0.00042 0.00002 0.00010 0.00039 0.00192 0.00104 0.00326 -0.00271 0.00058 -0.00079 -0.00093 -0.00061 -0.00099 -0.00092 0.00117 0.00030 -0.00116 0.00030 -0.00171 0.00237 0.00189 0.00226 -0.00056 -0.00015 0.00129 0.00043 -0.00082 0.00014 0.00064 0.00196 -0.00015 -0.00112 -0.00322 0.00292 0.00082 0.00124 -0.00087 -0.00202 -0.00537 -0.00639 -0.00592 0.00184 0.00331 -0.00135 -0.00194 0.00494 0.00232 0.00585 0.00670 0.00720 -0.00183 0.00188 -0.00227 -0.00133 -0.00164 0.00185 0.00176 -0.00547 -0.00428 3.05659 1.81624 3.42238 3.48270 3.26499 1.91637 1.86832 1.85658 1.82885 1.84858 1.84436 3.61119 1.81782 3.66898 1.88081 1.83999 1.82890 1.86531 2.55361 1.40640 1.62696 1.84926 2.30521 2.15247 1.25551 1.30518 1.79380 2.83679 2.80494 1.78944 2.82821 1.80336 1.58585 1.77742 2.77084 2.79286 1.78135 1.74936 1.86113 1.75239 1.59484 3.02734 3.04692 -1.62157 2.89008 1.25813 -0.51341 0.65666 -1.11488 2.44533 0.67379 0.10756 3.01686 0.75171 -1.15520 1.50784 -2.95533 -1.28934 -0.08369 -1.80823 2.50902 0.77546 -0.39339 -0.68290 -0.55055 0.69272 -1.10978 1.64310 -0.12469 0.47744 -1.33435 -0.74317 1.12766 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000015 0.005735 0.002053 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.682537e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 295.7773584690 17 17 17 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) -0.0162614794 0.000000 1.618621 0.000000 0.961114 2.108480 0.000000 1.808524 3.279610 2.271374 0.000000 1.842730 2.243484 2.586820 2.146046 0.000000 2.868197 3.758165 3.556588 2.196797 3.333903 0.000000 3.563907 2.956321 4.478011 4.085295 3.071114 3.271459 0.000000 3.184905 2.937050 4.090127 3.535757 3.066490 2.373901 0.978338 0.000000 2.625724 1.013897 3.085591 4.213645 2.862046 4.479208 2.873219 3.128771 0.000000 2.957943 1.549966 3.403065 4.414886 2.684098 4.981547 3.183983 3.611865 0.961972 0.000000 3.187664 2.205921 4.015605 4.130694 2.909876 3.631753 0.975962 1.524233 1.942182 2.335676 0.000000 1.729676 2.430599 2.396756 2.150330 2.793463 1.507946 2.948710 2.174827 3.208367 3.831526 2.882784 0.000000 2.788788 2.975465 3.567036 2.763673 0.982513 3.681458 2.958106 3.139985 3.372696 3.054688 3.005248 3.435514 0.000000 2.973808 2.864568 3.871793 3.103168 1.521276 3.395305 2.032920 2.334989 3.102926 2.932274 2.230766 3.184834 0.973669 0.000000 2.767959 4.141900 3.255123 0.988882 2.677318 2.248822 4.404895 3.838259 5.017934 5.169834 4.646243 2.784895 3.000406 3.330731 0.000000 2.955882 4.076201 3.589961 1.501559 2.220710 2.623648 4.026520 3.641767 4.838642 4.848127 4.330031 3.114652 2.261726 2.651191 0.967759 0.000000 2.685948 3.248963 3.375971 2.665241 3.414467 0.967847 2.856147 1.909255 3.881781 4.520272 3.070927 0.995060 3.852711 3.434795 2.999092 3.310539 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.2857,-.6903,-1.2813;1.3208,-.6047,-1.1035;-.4501,-1.1275,-2.1213;-1.8977,-.5231,-.4786;-.1359,-1.3366,.4378;-1.5538,1.6222,-.154;1.3835,1.213,1.2272;.6593,1.613,.705;2.2999,-.5538,-.845;2.4354,-1.3562,-.3318;1.899,.7406,.5464;-.4956,1.009,-1.0361;-.0686,-1.3572,1.4178;.3995,-.5247,1.6077;-2.6063,-.3359,.1852;-2.1757,-.655,.9911;-.7234,1.8671,-.5868; 2.0381207 1.3712933 1.2850889 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= 198 RedAO= T EigKep= 4.13D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.300783334191 -458.300783334 1 4.568454295227e+02 -1.686296107756e+03 4.753887979091e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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. 5158 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343763. 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= 19701 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 3.41D+01 1.77D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.33D-15 1.85D-09 XBig12= 2.03D+00 2.34D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 2.00D-02 1.82D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 7.88D-05 1.13D-03. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.21D-07 5.13D-05. 36 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.35D-10 1.35D-06. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 9.17D-14 3.47D-08. 1 vectors produced by pass 7 Test12= 9.33D-15 1.85D-09 XBig12= 8.39D-17 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 296 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.420 -0.989 56.816 0.191 0.782 55.495 70.628 -1.520 67.208 0.227 1.018 68.335 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2305.500S Tue Jul 18 13:22:28 2023 -18.96802 -18.96161 -18.96039 -18.96011 -18.95590 -18.91694 -0.86286 -0.85383 -0.84798 -0.84496 -0.83755 -0.76671 -0.37566 -0.36755 -0.36433 -0.36061 -0.35790 -0.28358 -0.25555 -0.25143 -0.24170 -0.23359 -0.21956 -0.16876 -0.16366 -0.15840 -0.15486 -0.15218 -0.12474 -0.12266 0.14686 0.18289 0.19587 0.21240 0.22551 0.24367 0.25120 0.25721 0.25878 0.28625 0.29406 0.29772 0.31348 0.31967 0.32267 0.33876 0.34538 0.34981 0.35549 0.36323 0.36883 0.37933 0.38987 0.39200 0.40076 0.40195 0.42097 0.42920 0.45192 0.46575 0.52587 0.54023 0.56325 0.57502 0.60713 0.65614 0.66996 0.67365 0.68059 0.68403 0.70586 0.73282 0.74665 0.75648 0.78507 0.79939 1.07611 1.09426 1.10886 1.12350 1.13006 1.14849 1.15560 1.16146 1.17094 1.18000 1.19016 1.19142 1.20822 1.22990 1.24648 1.25829 1.26865 1.32966 1.36720 1.40458 1.40877 1.42799 1.43297 1.46232 1.47080 1.50808 1.53048 1.53990 1.54586 1.57987 1.59116 1.61645 1.61837 1.67688 1.70084 1.70980 1.72301 1.75369 1.77328 1.79784 1.84442 1.88315 1.89434 1.92486 1.95574 1.97230 2.07196 2.18407 2.20567 2.22294 2.25930 2.33886 2.39280 2.42432 2.46790 2.57555 2.59518 2.64728 2.68574 2.73002 2.73986 2.80100 2.81924 2.84960 2.86664 2.88862 2.93123 2.95285 3.07062 3.21872 3.25586 3.26498 3.27079 3.27380 3.28320 3.28650 3.30141 3.31236 3.31377 3.32572 3.37535 3.39225 3.46830 3.47827 3.50452 3.52421 3.55481 3.82240 3.85092 3.85900 3.87462 3.93068 4.04089 4.06043 4.06846 4.08173 4.08322 4.11898 5.14413 5.15624 5.16868 5.18911 5.20973 5.24652 5.33433 5.49333 5.52455 5.53948 5.55067 5.59082 5.75309 5.76743 5.79839 5.82747 5.83998 5.87571 50.03597 50.04265 50.04909 50.05903 50.07586 50.16969 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.145331 0.429485 0.244540 0.376233 0.342859 0.290256 -0.716943 0.364851 -0.710802 0.233409 0.350782 0.381370 -0.686255 0.331259 -0.672673 0.282102 -0.695142 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.900792 -0.001310 -0.047908 -0.012136 -0.014338 -0.023517 -1.00000 1.32000874e-01 -5.69381951e-01 -2.87521113e-01 6.24203730e+01 -9.88984397e-01 5.68164256e+01 1.91172267e-01 7.82343696e-01 5.54952071e+01 -4.1212 -0.0008 0.0005 0.0009 2.2250 5.6783 61.4648 64.8883 102.3710 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.4641 64.8875 102.3710 112.0880 118.0405 134.7768 165.2669 187.7238 214.7200 236.3432 297.9110 306.8899 334.1613 383.3107 442.2376 459.9011 498.0764 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0.052858 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.457953e+06 5.660821 13.034523 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3355 -1.4472 -0.7308 1.6556 -63.8542 -54.6221 -51.7208 -4.4459 0.2676 3.4643 -7.1218 2.1103 5.0115 -4.4459 0.2676 3.4643 20.6839 -14.5570 -12.2730 2.8284 -3.1476 9.1931 -14.7001 -1.7275 -6.9640 -10.5449 -858.2625 -428.2840 -321.4196 -37.3786 29.4720 -10.5092 29.3924 -1.5750 14.5747 -170.6670 -182.8720 -140.4560 -16.1133 -15.1262 -1.3685 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.3007833 1.993E-9 2.556E-5 0.1386099 0.1517373 -458.149046 -458.1481018 -458.2002521 4.0586832,2.0109845,-6.0696677,-1.9259413,-1.4428009,2.3064372 C01 [X(H11O6)] 0.3246795 -0.5157935 -0.2298449 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0.000013337 -0.000002756 0.000003947 0.000014059 0.000014338 -0.000010238 0.000029976 -0.000026712 -0.000050423 0.000017005 -0.000029070 -0.000040872 0.000011902 0.000003762 0.000004234 0.000001558 -0.000014317 -0.000013698 -0.000008091 -0.000005003 0.000002284 -0.000010064 0.000023818 0.000009233 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.2801,-.2954,-.6337;1.0954,-1.2165,.6843;2.1475,-.4971,-.9953;.4696,.7778,-1.8429;-.3923,-.9876,-.9793;.0025,2.2479,-.2787;-1.3513,.0612,1.7433;-.8562,.8464,1.4342;.8331,-1.7868,1.4806;.3744,-2.5307,1.0787;-.641,-.5912,1.8928;.9224,1.1637,.2235;-1.3688,-1.0961,-.979;-1.6142,-.733,-.1095;-.2046,1.3233,-2.3182;-.9878,.7663,-2.2043;.4172,1.9579,.5463; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.2801,-.2954,-.6337;1.0954,-1.2165,.6843;2.1475,-.4971,-.9953;.4696,.7778,-1.8429;-.3923,-.9876,-.9793;.0025,2.2479,-.2787;-1.3513,.0612,1.7433;-.8562,.8464,1.4342;.8331,-1.7868,1.4806;.3744,-2.5307,1.0787;-.641,-.5912,1.8928;.9224,1.1637,.2235;-1.3688,-1.0961,-.979;-1.6142,-.733,-.1095;-.2046,1.3233,-2.3182;-.9878,.7663,-2.2043;.4172,1.9579,.5463; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF20 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 295.7773584690 17 17 17 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) -0.0162614794 0.000000 1.618621 0.000000 0.961114 2.108480 0.000000 1.808524 3.279610 2.271374 0.000000 1.842730 2.243484 2.586820 2.146046 0.000000 2.868197 3.758165 3.556588 2.196797 3.333903 0.000000 3.563907 2.956321 4.478011 4.085295 3.071114 3.271459 0.000000 3.184905 2.937050 4.090127 3.535757 3.066490 2.373901 0.978338 0.000000 2.625724 1.013897 3.085591 4.213645 2.862046 4.479208 2.873219 3.128771 0.000000 2.957943 1.549966 3.403065 4.414886 2.684098 4.981547 3.183983 3.611865 0.961972 0.000000 3.187664 2.205921 4.015605 4.130694 2.909876 3.631753 0.975962 1.524233 1.942182 2.335676 0.000000 1.729676 2.430599 2.396756 2.150330 2.793463 1.507946 2.948710 2.174827 3.208367 3.831526 2.882784 0.000000 2.788788 2.975465 3.567036 2.763673 0.982513 3.681458 2.958106 3.139985 3.372696 3.054688 3.005248 3.435514 0.000000 2.973808 2.864568 3.871793 3.103168 1.521276 3.395305 2.032920 2.334989 3.102926 2.932274 2.230766 3.184834 0.973669 0.000000 2.767959 4.141900 3.255123 0.988882 2.677318 2.248822 4.404895 3.838259 5.017934 5.169834 4.646243 2.784895 3.000406 3.330731 0.000000 2.955882 4.076201 3.589961 1.501559 2.220710 2.623648 4.026520 3.641767 4.838642 4.848127 4.330031 3.114652 2.261726 2.651191 0.967759 0.000000 2.685948 3.248963 3.375971 2.665241 3.414467 0.967847 2.856147 1.909255 3.881781 4.520272 3.070927 0.995060 3.852711 3.434795 2.999092 3.310539 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.2857,-.6903,-1.2813;1.3208,-.6047,-1.1035;-.4501,-1.1275,-2.1213;-1.8977,-.5231,-.4786;-.1359,-1.3366,.4378;-1.5538,1.6222,-.154;1.3835,1.213,1.2272;.6593,1.613,.705;2.2999,-.5538,-.845;2.4354,-1.3562,-.3318;1.899,.7406,.5464;-.4956,1.009,-1.0361;-.0686,-1.3572,1.4178;.3995,-.5247,1.6077;-2.6063,-.3359,.1852;-2.1757,-.655,.9911;-.7234,1.8671,-.5868; 2.0381207 1.3712933 1.2850889 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= 198 RedAO= T EigKep= 4.13D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.300783334187 -458.300783334 1 4.568454294456e+02 -1.686296107073e+03 4.753887973033e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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. PT40.700S Tue Jul 18 13:22:33 2023 -18.96802 -18.96161 -18.96039 -18.96011 -18.95590 -18.91694 -0.86286 -0.85383 -0.84798 -0.84496 -0.83755 -0.76671 -0.37566 -0.36755 -0.36433 -0.36061 -0.35790 -0.28358 -0.25555 -0.25143 -0.24170 -0.23359 -0.21956 -0.16876 -0.16366 -0.15840 -0.15486 -0.15218 -0.12474 -0.12266 0.14686 0.18289 0.19587 0.21240 0.22551 0.24367 0.25120 0.25721 0.25878 0.28625 0.29406 0.29772 0.31348 0.31967 0.32267 0.33876 0.34538 0.34981 0.35549 0.36323 0.36883 0.37933 0.38987 0.39200 0.40076 0.40195 0.42097 0.42920 0.45192 0.46575 0.52587 0.54023 0.56325 0.57502 0.60713 0.65614 0.66996 0.67365 0.68059 0.68403 0.70586 0.73282 0.74665 0.75648 0.78507 0.79939 1.07611 1.09426 1.10886 1.12350 1.13006 1.14849 1.15560 1.16146 1.17094 1.18000 1.19016 1.19142 1.20822 1.22990 1.24648 1.25829 1.26865 1.32966 1.36720 1.40458 1.40877 1.42799 1.43297 1.46232 1.47080 1.50808 1.53048 1.53990 1.54586 1.57987 1.59116 1.61645 1.61837 1.67688 1.70084 1.70980 1.72301 1.75369 1.77328 1.79784 1.84442 1.88315 1.89434 1.92486 1.95574 1.97230 2.07196 2.18407 2.20567 2.22294 2.25930 2.33886 2.39280 2.42432 2.46790 2.57555 2.59518 2.64728 2.68574 2.73002 2.73986 2.80100 2.81924 2.84960 2.86664 2.88862 2.93123 2.95285 3.07062 3.21872 3.25586 3.26498 3.27079 3.27380 3.28320 3.28650 3.30141 3.31236 3.31377 3.32572 3.37535 3.39225 3.46830 3.47827 3.50452 3.52421 3.55481 3.82240 3.85092 3.85900 3.87462 3.93068 4.04089 4.06043 4.06846 4.08173 4.08322 4.11898 5.14413 5.15624 5.16868 5.18911 5.20973 5.24652 5.33433 5.49333 5.52455 5.53948 5.55067 5.59082 5.75309 5.76743 5.79839 5.82747 5.83998 5.87571 50.03597 50.04265 50.04909 50.05903 50.07587 50.16969 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.145331 0.429485 0.244540 0.376233 0.342859 0.290256 -0.716943 0.364851 -0.710802 0.233409 0.350782 0.381370 -0.686255 0.331259 -0.672673 0.282102 -0.695142 -1.00000 0.3355 -1.4472 -0.7308 1.6556 -63.8542 -54.6221 -51.7208 -4.4459 0.2676 3.4643 -7.1218 2.1103 5.0115 -4.4459 0.2676 3.4643 20.6839 -14.5570 -12.2730 2.8284 -3.1476 9.1931 -14.7001 -1.7275 -6.9640 -10.5449 -858.2625 -428.2840 -321.4195 -37.3786 29.4720 -10.5092 29.3924 -1.5750 14.5747 -170.6670 -182.8720 -140.4560 -16.1133 -15.1262 -1.3685 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF20 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3007833 RMSD=2.631e-09 Dipole=0.3246793,-0.5157932,-0.2298451 Quadrupole=4.0586832,2.010985,-6.0696682,-1.9259414,-1.4428039,2.3064364 PG=C01 [X(H11O6)] 0 1.2801055045 -0.2953891103 -0.6337293056 0 1.0953514664 -1.2165184484 0.6843453124 0 2.1474878248 -0.4970767014 -0.9952683336 0 0.4695916571 0.7778157665 -1.8428855167 0 -0.3923464666 -0.9876094834 -0.9792585975 0 0.0024525862 2.2478599351 -0.2787028616 0 -1.351263179 0.0612002868 1.7432803606 0 -0.8561794997 0.8463743728 1.4341877523 0 0.8330989067 -1.7867586172 1.4806097583 0 0.3744285604 -2.5307258129 1.0787088162 0 -0.6409821166 -0.5912265213 1.8927511231 0 0.9224152803 1.1637184753 0.2234998008 0 -1.3688474395 -1.096133665 -0.9789724057 0 -1.6142278934 -0.7330479575 -0.1094964584 0 -0.2045656187 1.323251498 -2.3181736901 0 -0.9877727016 0.766312878 -2.2043203406 0 0.4171897427 1.9578790302 0.5463016952 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.2801,-.2954,-.6337;1.0954,-1.2165,.6843;2.1475,-.4971,-.9953;.4696,.7778,-1.8429;-.3923,-.9876,-.9793;.0025,2.2479,-.2787;-1.3513,.0612,1.7433;-.8562,.8464,1.4342;.8331,-1.7868,1.4806;.3744,-2.5307,1.0787;-.641,-.5912,1.8928;.9224,1.1637,.2235;-1.3688,-1.0961,-.979;-1.6142,-.733,-.1095;-.2046,1.3233,-2.3182;-.9878,.7663,-2.2043;.4172,1.9579,.5463; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF20 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 295.7773584690 17 17 17 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) -0.0162614794 0.000000 1.618621 0.000000 0.961114 2.108480 0.000000 1.808524 3.279610 2.271374 0.000000 1.842730 2.243484 2.586820 2.146046 0.000000 2.868197 3.758165 3.556588 2.196797 3.333903 0.000000 3.563907 2.956321 4.478011 4.085295 3.071114 3.271459 0.000000 3.184905 2.937050 4.090127 3.535757 3.066490 2.373901 0.978338 0.000000 2.625724 1.013897 3.085591 4.213645 2.862046 4.479208 2.873219 3.128771 0.000000 2.957943 1.549966 3.403065 4.414886 2.684098 4.981547 3.183983 3.611865 0.961972 0.000000 3.187664 2.205921 4.015605 4.130694 2.909876 3.631753 0.975962 1.524233 1.942182 2.335676 0.000000 1.729676 2.430599 2.396756 2.150330 2.793463 1.507946 2.948710 2.174827 3.208367 3.831526 2.882784 0.000000 2.788788 2.975465 3.567036 2.763673 0.982513 3.681458 2.958106 3.139985 3.372696 3.054688 3.005248 3.435514 0.000000 2.973808 2.864568 3.871793 3.103168 1.521276 3.395305 2.032920 2.334989 3.102926 2.932274 2.230766 3.184834 0.973669 0.000000 2.767959 4.141900 3.255123 0.988882 2.677318 2.248822 4.404895 3.838259 5.017934 5.169834 4.646243 2.784895 3.000406 3.330731 0.000000 2.955882 4.076201 3.589961 1.501559 2.220710 2.623648 4.026520 3.641767 4.838642 4.848127 4.330031 3.114652 2.261726 2.651191 0.967759 0.000000 2.685948 3.248963 3.375971 2.665241 3.414467 0.967847 2.856147 1.909255 3.881781 4.520272 3.070927 0.995060 3.852711 3.434795 2.999092 3.310539 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.2857,-.6903,-1.2813;1.3208,-.6047,-1.1035;-.4501,-1.1275,-2.1213;-1.8977,-.5231,-.4786;-.1359,-1.3366,.4378;-1.5538,1.6222,-.154;1.3835,1.213,1.2272;.6593,1.613,.705;2.2999,-.5538,-.845;2.4354,-1.3562,-.3318;1.899,.7406,.5464;-.4956,1.009,-1.0361;-.0686,-1.3572,1.4178;.3995,-.5247,1.6077;-2.6063,-.3359,.1852;-2.1757,-.655,.9911;-.7234,1.8671,-.5868; 2.0381207 1.3712933 1.2850889 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= 198 RedAO= T EigKep= 4.13D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.300783334187 -458.300783334 1 4.568454294456e+02 -1.686296107073e+03 4.753887973033e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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. PT449.700S Tue Jul 18 13:23:37 2023 -18.96802 -18.96161 -18.96039 -18.96011 -18.95590 -18.91694 -0.86286 -0.85383 -0.84798 -0.84496 -0.83755 -0.76671 -0.37566 -0.36755 -0.36433 -0.36061 -0.35790 -0.28358 -0.25555 -0.25143 -0.24170 -0.23359 -0.21956 -0.16876 -0.16366 -0.15840 -0.15486 -0.15218 -0.12474 -0.12266 0.14686 0.18289 0.19587 0.21240 0.22551 0.24367 0.25120 0.25721 0.25878 0.28625 0.29406 0.29772 0.31348 0.31967 0.32267 0.33876 0.34538 0.34981 0.35549 0.36323 0.36883 0.37933 0.38987 0.39200 0.40076 0.40195 0.42097 0.42920 0.45192 0.46575 0.52587 0.54023 0.56325 0.57502 0.60713 0.65614 0.66996 0.67365 0.68059 0.68403 0.70586 0.73282 0.74665 0.75648 0.78507 0.79939 1.07611 1.09426 1.10886 1.12350 1.13006 1.14849 1.15560 1.16146 1.17094 1.18000 1.19016 1.19142 1.20822 1.22990 1.24648 1.25829 1.26865 1.32966 1.36720 1.40458 1.40877 1.42799 1.43297 1.46232 1.47080 1.50808 1.53048 1.53990 1.54586 1.57987 1.59116 1.61645 1.61837 1.67688 1.70084 1.70980 1.72301 1.75369 1.77328 1.79784 1.84442 1.88315 1.89434 1.92486 1.95574 1.97230 2.07196 2.18407 2.20567 2.22294 2.25930 2.33886 2.39280 2.42432 2.46790 2.57555 2.59518 2.64728 2.68574 2.73002 2.73986 2.80100 2.81924 2.84960 2.86664 2.88862 2.93123 2.95285 3.07062 3.21872 3.25586 3.26498 3.27079 3.27380 3.28320 3.28650 3.30141 3.31236 3.31377 3.32572 3.37535 3.39225 3.46830 3.47827 3.50452 3.52421 3.55481 3.82240 3.85092 3.85900 3.87462 3.93068 4.04089 4.06043 4.06846 4.08173 4.08322 4.11898 5.14413 5.15624 5.16868 5.18911 5.20973 5.24652 5.33433 5.49333 5.52455 5.53948 5.55067 5.59082 5.75309 5.76743 5.79839 5.82747 5.83998 5.87571 50.03597 50.04265 50.04909 50.05903 50.07587 50.16969 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.145331 0.429485 0.244540 0.376233 0.342859 0.290256 -0.716943 0.364851 -0.710802 0.233409 0.350782 0.381370 -0.686255 0.331259 -0.672673 0.282102 -0.695142 -1.00000 0.3355 -1.4472 -0.7308 1.6556 -63.8542 -54.6221 -51.7208 -4.4459 0.2676 3.4643 -7.1218 2.1103 5.0115 -4.4459 0.2676 3.4643 20.6839 -14.5570 -12.2730 2.8284 -3.1476 9.1931 -14.7001 -1.7275 -6.9640 -10.5449 -858.2625 -428.2840 -321.4195 -37.3786 29.4720 -10.5092 29.3924 -1.5750 14.5747 -170.6670 -182.8720 -140.4560 -16.1133 -15.1262 -1.3685 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF20 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3007833 RMSD=2.631e-09 Dipole=0.3246793,-0.5157932,-0.2298451 Quadrupole=4.0586832,2.010985,-6.0696682,-1.9259414,-1.4428039,2.3064364 PG=C01 [X(H11O6)] 0 1.2801055045 -0.2953891103 -0.6337293056 0 1.0953514664 -1.2165184484 0.6843453124 0 2.1474878248 -0.4970767014 -0.9952683336 0 0.4695916571 0.7778157665 -1.8428855167 0 -0.3923464666 -0.9876094834 -0.9792585975 0 0.0024525862 2.2478599351 -0.2787028616 0 -1.351263179 0.0612002868 1.7432803606 0 -0.8561794997 0.8463743728 1.4341877523 0 0.8330989067 -1.7867586172 1.4806097583 0 0.3744285604 -2.5307258129 1.0787088162 0 -0.6409821166 -0.5912265213 1.8927511231 0 0.9224152803 1.1637184753 0.2234998008 0 -1.3688474395 -1.096133665 -0.9789724057 0 -1.6142278934 -0.7330479575 -0.1094964584 0 -0.2045656187 1.323251498 -2.3181736901 0 -0.9877727016 0.766312878 -2.2043203406 0 0.4171897427 1.9578790302 0.5463016952 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.2801,-.2954,-.6337;1.0954,-1.2165,.6843;2.1475,-.4971,-.9953;.4696,.7778,-1.8429;-.3923,-.9876,-.9793;.0025,2.2479,-.2787;-1.3513,.0612,1.7433;-.8562,.8464,1.4342;.8331,-1.7868,1.4806;.3744,-2.5307,1.0787;-.641,-.5912,1.8928;.9224,1.1637,.2235;-1.3688,-1.0961,-.979;-1.6142,-.733,-.1095;-.2046,1.3233,-2.3182;-.9878,.7663,-2.2043;.4172,1.9579,.5463; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF20 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 369 A 333 A 333 469 369 30 30 295.7773584690 17 17 17 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) -0.0162614794 0.000000 1.618621 0.000000 0.961114 2.108480 0.000000 1.808524 3.279610 2.271374 0.000000 1.842730 2.243484 2.586820 2.146046 0.000000 2.868197 3.758165 3.556588 2.196797 3.333903 0.000000 3.563907 2.956321 4.478011 4.085295 3.071114 3.271459 0.000000 3.184905 2.937050 4.090127 3.535757 3.066490 2.373901 0.978338 0.000000 2.625724 1.013897 3.085591 4.213645 2.862046 4.479208 2.873219 3.128771 0.000000 2.957943 1.549966 3.403065 4.414886 2.684098 4.981547 3.183983 3.611865 0.961972 0.000000 3.187664 2.205921 4.015605 4.130694 2.909876 3.631753 0.975962 1.524233 1.942182 2.335676 0.000000 1.729676 2.430599 2.396756 2.150330 2.793463 1.507946 2.948710 2.174827 3.208367 3.831526 2.882784 0.000000 2.788788 2.975465 3.567036 2.763673 0.982513 3.681458 2.958106 3.139985 3.372696 3.054688 3.005248 3.435514 0.000000 2.973808 2.864568 3.871793 3.103168 1.521276 3.395305 2.032920 2.334989 3.102926 2.932274 2.230766 3.184834 0.973669 0.000000 2.767959 4.141900 3.255123 0.988882 2.677318 2.248822 4.404895 3.838259 5.017934 5.169834 4.646243 2.784895 3.000406 3.330731 0.000000 2.955882 4.076201 3.589961 1.501559 2.220710 2.623648 4.026520 3.641767 4.838642 4.848127 4.330031 3.114652 2.261726 2.651191 0.967759 0.000000 2.685948 3.248963 3.375971 2.665241 3.414467 0.967847 2.856147 1.909255 3.881781 4.520272 3.070927 0.995060 3.852711 3.434795 2.999092 3.310539 0.000000 H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.2857,-.6903,-1.2813;1.3208,-.6047,-1.1035;-.4501,-1.1275,-2.1213;-1.8977,-.5231,-.4786;-.1359,-1.3366,.4378;-1.5538,1.6222,-.154;1.3835,1.213,1.2272;.6593,1.613,.705;2.2999,-.5538,-.845;2.4354,-1.3562,-.3318;1.899,.7406,.5464;-.4956,1.009,-1.0361;-.0686,-1.3572,1.4178;.3995,-.5247,1.6077;-2.6063,-.3359,.1852;-2.1757,-.655,.9911;-.7234,1.8671,-.5868; 2.0381207 1.3712933 1.2850889 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= 333 RedAO= T EigKep= 2.68D-04 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 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= 369 369 369 369 369 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.304606178327 -458.319473912725 -0.014867734399 -458.319604606437 -0.000130693711 -458.319760179360 -0.000155572924 -458.319789200007 -0.000029020646 -458.319790062899 -0.000000862893 -458.319790297177 -0.000000234278 -458.319790302991 -0.000000005814 -458.319790303052 -0.000000000060 -458.319790303136 -0.000000000084 -458.319790303 10 4.567758736082e+02 -1.686440971084e+03 4.755842101835e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298552 LenY= 1415161950 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. PT843.300S Tue Jul 18 13:25:23 2023 -18.96553 -18.95944 -18.95830 -18.95826 -18.95298 -18.91329 -0.85868 -0.84964 -0.84395 -0.84072 -0.83331 -0.76247 -0.37140 -0.36385 -0.36025 -0.35642 -0.35395 -0.28028 -0.25413 -0.25014 -0.24066 -0.23218 -0.21731 -0.16689 -0.16179 -0.15680 -0.15294 -0.15024 -0.12127 -0.11911 0.14765 0.18272 0.19514 0.21106 0.22450 0.24305 0.25031 0.25611 0.25854 0.28468 0.29266 0.29681 0.31064 0.31681 0.32081 0.33587 0.34457 0.35065 0.35300 0.36116 0.36767 0.37878 0.38812 0.38969 0.39692 0.40220 0.42122 0.42361 0.44287 0.45858 0.51118 0.52744 0.54309 0.56425 0.59174 0.62203 0.63790 0.64683 0.65366 0.66043 0.66512 0.67340 0.69293 0.70969 0.71974 0.73105 0.74042 0.75848 0.77318 0.78307 0.80389 0.83452 0.87216 0.87980 0.90864 0.92671 0.95042 0.95959 0.97245 0.98188 1.00560 1.01045 1.02095 1.04118 1.04366 1.05164 1.05414 1.06972 1.08509 1.09076 1.10479 1.11294 1.12113 1.12326 1.14295 1.15412 1.15751 1.16960 1.17091 1.18873 1.19554 1.20471 1.22242 1.23723 1.25151 1.26085 1.26715 1.28797 1.29837 1.30816 1.33347 1.34509 1.36409 1.39187 1.41369 1.44453 1.45166 1.46486 1.48214 1.49797 1.50930 1.52074 1.54822 1.57249 1.58990 1.60910 1.62386 1.63394 1.64416 1.67274 1.71085 1.71974 1.73246 1.74195 1.78303 1.79340 1.81587 1.83054 1.91647 1.93470 2.02098 2.03255 2.08311 2.11199 2.12003 2.16627 2.18376 2.21913 2.26702 2.31982 2.38730 2.49544 2.64519 2.80736 2.83273 2.84110 2.87907 2.89067 2.91882 2.96199 2.98676 3.00259 3.04713 3.12855 3.23444 3.24266 3.26713 3.29369 3.34177 3.35840 3.37214 3.41654 3.42450 3.44250 3.47498 3.49925 3.54928 3.55039 3.56298 3.58368 3.60382 3.61262 3.62829 3.63205 3.67091 3.68240 3.69829 3.70651 3.71549 3.73932 3.75252 3.75637 3.78401 3.90745 3.98246 4.04370 4.06584 4.11178 4.12816 4.15979 4.20246 4.23725 4.27003 4.27540 4.29574 4.29879 4.32020 4.32936 4.35240 4.38868 4.44796 4.46740 4.49167 4.54435 4.57380 4.61054 4.79735 4.81419 4.85548 4.89882 4.91390 4.95652 4.97223 5.03741 5.07491 5.09694 5.13547 5.15995 5.16593 5.17032 5.17385 5.18487 5.25700 5.29934 5.31186 5.32408 5.33281 5.34610 5.35766 5.37393 5.39169 5.40591 5.42324 5.42775 5.43866 5.44910 5.47731 5.48855 5.51764 5.52453 5.56489 5.58081 5.58865 5.59348 5.61090 5.61806 5.63013 5.64110 5.67183 5.72004 5.72901 5.74524 5.75818 5.76245 5.76919 5.77802 5.78840 5.80049 5.82716 5.86167 5.86939 5.90260 5.96129 5.96819 6.06009 6.11436 7.02444 7.09142 7.11705 7.13701 7.14734 7.17896 7.18467 7.19942 7.21110 7.22894 7.30890 14.48834 14.50121 14.51659 14.51945 14.52426 14.53198 14.53697 14.53945 14.54612 14.55361 14.57886 14.58855 14.58948 14.59706 14.60796 14.62876 14.68786 14.71859 14.79072 14.80029 14.81659 14.82212 14.83351 14.86039 15.15541 15.20789 15.24662 15.25282 15.25833 15.26513 50.16081 50.17276 50.18427 50.19210 50.20592 50.30083 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.099007 0.511758 0.191106 0.441255 0.382350 0.273032 -0.717865 0.366778 -0.721942 0.200366 0.336426 0.418213 -0.747162 0.335745 -0.731151 0.281746 -0.721648 -1.00000 0.3423 -1.2725 -0.6106 1.4523 -62.8442 -54.1189 -51.1299 -4.1922 0.2198 3.1859 -6.8132 1.9121 4.9011 -4.1922 0.2198 3.1859 19.4780 -13.5582 -10.9220 2.5967 -2.5067 8.7574 -13.6431 -1.4465 -6.2504 -10.2761 -841.5294 -423.5695 -318.7571 -35.8964 27.5007 -10.4334 26.9001 -1.3136 13.8443 -171.3210 -180.8576 -138.4435 -15.5788 -14.2030 -0.1978 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS15 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF20 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3197903 RMSD=3.339e-09 Dipole=0.2729102,-0.4655192,-0.1878757 Quadrupole=3.9487616,1.836758,-5.7855196,-1.773786,-1.2973136,2.1866932 PG=C01 [X(H11O6)] 0 1.2801055045 -0.2953891103 -0.6337293056 0 1.0953514664 -1.2165184484 0.6843453124 0 2.1474878248 -0.4970767014 -0.9952683336 0 0.4695916571 0.7778157665 -1.8428855167 0 -0.3923464666 -0.9876094834 -0.9792585975 0 0.0024525862 2.2478599351 -0.2787028616 0 -1.351263179 0.0612002868 1.7432803606 0 -0.8561794997 0.8463743728 1.4341877523 0 0.8330989067 -1.7867586172 1.4806097583 0 0.3744285604 -2.5307258129 1.0787088162 0 -0.6409821166 -0.5912265213 1.8927511231 0 0.9224152803 1.1637184753 0.2234998008 0 -1.3688474395 -1.096133665 -0.9789724057 0 -1.6142278934 -0.7330479575 -0.1094964584 0 -0.2045656187 1.323251498 -2.3181736901 0 -0.9877727016 0.766312878 -2.2043203406 0 0.4171897427 1.9578790302 0.5463016952